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 1frx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVS PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 0.000 177.617 177.584 0.054 0.000 1.274 1 A CA 0.000 52.095 52.037 0.097 0.000 0.836 1 A CB 0.000 19.033 19.000 0.054 0.000 0.831 2 F N 0.844 120.802 119.950 0.014 0.000 2.399 2 F HA 0.652 5.175 4.527 -0.007 0.000 0.328 2 F C 0.437 176.265 175.800 0.047 0.000 1.084 2 F CA -0.383 57.642 58.000 0.041 0.000 1.053 2 F CB 2.109 41.125 39.000 0.026 0.000 1.209 2 F HN 0.369 nan 8.300 nan 0.000 0.502 3 V N 3.335 123.379 119.914 0.216 0.000 2.540 3 V HA 0.410 4.527 4.120 -0.006 0.000 0.302 3 V C -0.700 175.547 176.094 0.255 0.000 1.035 3 V CA -0.958 61.463 62.300 0.202 0.000 0.873 3 V CB 1.865 33.794 31.823 0.176 0.000 0.992 3 V HN 0.434 nan 8.190 nan 0.000 0.428 4 V N 4.780 124.823 119.914 0.216 0.000 2.406 4 V HA 0.462 4.579 4.120 -0.006 0.000 0.272 4 V C 0.760 176.985 176.094 0.218 0.000 1.043 4 V CA 0.013 62.428 62.300 0.191 0.000 0.915 4 V CB 1.478 33.331 31.823 0.049 0.000 0.988 4 V HN 1.117 nan 8.190 nan 0.000 0.466 5 T N 0.168 114.787 114.554 0.108 0.000 2.855 5 T HA 0.264 4.611 4.350 -0.006 0.000 0.275 5 T C 1.009 175.461 174.700 -0.414 0.000 1.022 5 T CA 0.072 61.923 62.100 -0.415 0.000 0.977 5 T CB 0.703 69.406 68.868 -0.276 0.000 1.559 5 T HN 0.514 nan 8.240 nan 0.000 0.600 6 D N 0.257 120.196 120.400 -0.767 0.000 2.133 6 D HA -0.193 4.443 4.640 -0.006 0.000 0.195 6 D C 1.881 178.190 176.300 0.015 0.000 0.997 6 D CA 1.324 55.153 54.000 -0.285 0.000 0.840 6 D CB -0.231 40.513 40.800 -0.095 0.000 0.947 6 D HN 0.522 nan 8.370 nan 0.000 0.452 7 N N -0.632 118.108 118.700 0.067 0.000 2.520 7 N HA -0.109 4.627 4.740 -0.006 0.000 0.185 7 N C 1.416 177.026 175.510 0.168 0.000 1.068 7 N CA 0.398 53.528 53.050 0.132 0.000 0.911 7 N CB -0.465 38.106 38.487 0.140 0.000 0.961 7 N HN 0.345 nan 8.380 nan 0.000 0.446 8 C N 0.006 119.436 119.300 0.217 0.000 2.446 8 C HA 0.192 4.649 4.460 -0.006 0.000 0.279 8 C C 1.000 176.149 174.990 0.264 0.000 1.366 8 C CA -0.465 58.708 59.018 0.259 0.000 1.763 8 C CB -1.150 26.782 27.740 0.319 0.000 1.929 8 C HN 0.296 nan 8.230 nan 0.000 0.509 9 I N 2.571 123.293 120.570 0.253 0.000 2.668 9 I HA 0.039 4.205 4.170 -0.006 0.000 0.285 9 I C 1.067 177.153 176.117 -0.052 0.000 1.168 9 I CA 0.807 62.166 61.300 0.099 0.000 1.424 9 I CB 0.282 38.258 38.000 -0.040 0.000 1.377 9 I HN 0.430 nan 8.210 nan 0.000 0.560 10 K N 2.450 122.767 120.400 -0.139 0.000 3.547 10 K HA -0.212 4.105 4.320 -0.006 0.000 0.309 10 K C 0.678 177.162 176.600 -0.193 0.000 1.324 10 K CA 1.049 57.146 56.287 -0.316 0.000 0.988 10 K CB -1.839 30.160 32.500 -0.835 0.000 1.261 10 K HN 0.753 nan 8.250 nan 0.000 0.444 11 C N 0.287 119.502 119.300 -0.141 0.000 2.508 11 C HA 0.125 4.581 4.460 -0.006 0.000 0.303 11 C C 1.181 175.929 174.990 -0.403 0.000 1.496 11 C CA 0.171 58.997 59.018 -0.320 0.000 2.041 11 C CB -0.009 27.576 27.740 -0.259 0.000 2.011 11 C HN 0.548 nan 8.230 nan 0.000 0.655 12 K N 0.453 120.739 120.400 -0.190 0.000 3.730 12 K HA -0.241 4.075 4.320 -0.006 0.000 0.276 12 K C -0.052 176.468 176.600 -0.132 0.000 0.904 12 K CA 0.086 56.309 56.287 -0.107 0.000 0.741 12 K CB -1.097 31.355 32.500 -0.080 0.000 1.542 12 K HN 0.694 nan 8.250 nan 0.000 0.446 13 Y N 0.155 120.436 120.300 -0.032 0.000 2.333 13 Y HA -0.209 4.337 4.550 -0.006 0.000 0.290 13 Y C 2.173 178.021 175.900 -0.086 0.000 1.144 13 Y CA 1.759 59.830 58.100 -0.049 0.000 1.228 13 Y CB -0.136 38.298 38.460 -0.043 0.000 0.985 13 Y HN 0.729 nan 8.280 nan 0.000 0.542 14 T N -3.691 110.880 114.554 0.028 0.000 6.478 14 T HA -0.354 3.992 4.350 -0.006 0.000 0.314 14 T C 0.834 175.455 174.700 -0.132 0.000 1.477 14 T CA 1.014 63.050 62.100 -0.108 0.000 2.503 14 T CB -1.893 66.909 68.868 -0.111 0.000 2.322 14 T HN 0.470 nan 8.240 nan 0.000 1.095 15 D N 0.941 121.296 120.400 -0.076 0.000 2.149 15 D HA -0.135 4.502 4.640 -0.006 0.000 0.198 15 D C 2.644 178.845 176.300 -0.165 0.000 0.990 15 D CA 1.860 55.796 54.000 -0.107 0.000 0.839 15 D CB -0.591 40.144 40.800 -0.109 0.000 0.948 15 D HN 0.990 nan 8.370 nan 0.000 0.460 16 C N 0.700 119.860 119.300 -0.233 0.000 2.403 16 C HA -0.107 4.349 4.460 -0.006 0.000 0.277 16 C C 2.901 177.636 174.990 -0.425 0.000 1.248 16 C CA 0.837 59.663 59.018 -0.321 0.000 1.762 16 C CB -1.605 25.864 27.740 -0.451 0.000 2.014 16 C HN 0.271 nan 8.230 nan 0.000 0.486 17 V N 0.292 119.887 119.914 -0.532 0.000 2.626 17 V HA -0.100 4.017 4.120 -0.006 0.000 0.252 17 V C 2.369 178.378 176.094 -0.143 0.000 1.067 17 V CA 2.316 64.379 62.300 -0.393 0.000 1.081 17 V CB -1.018 30.611 31.823 -0.323 0.000 0.686 17 V HN 0.535 nan 8.190 nan 0.000 0.468 18 E N 0.522 120.648 120.200 -0.122 0.000 2.085 18 E HA -0.139 4.208 4.350 -0.006 0.000 0.194 18 E C 2.079 178.655 176.600 -0.041 0.000 0.994 18 E CA 1.712 58.070 56.400 -0.069 0.000 0.801 18 E CB -0.362 29.300 29.700 -0.064 0.000 0.743 18 E HN 0.487 nan 8.360 nan 0.000 0.453 19 V N 0.018 119.908 119.914 -0.041 0.000 3.510 19 V HA -0.005 4.112 4.120 -0.006 0.000 0.270 19 V C 0.571 176.669 176.094 0.007 0.000 1.201 19 V CA 0.379 62.666 62.300 -0.023 0.000 1.166 19 V CB 0.147 31.948 31.823 -0.037 0.000 0.825 19 V HN 0.049 nan 8.190 nan 0.000 0.484 20 S N 0.733 116.459 115.700 0.045 0.000 2.523 20 S HA 0.328 4.795 4.470 -0.006 0.000 0.275 20 S C -0.685 173.939 174.600 0.040 0.000 1.281 20 S CA -0.921 57.326 58.200 0.079 0.000 1.050 20 S CB 1.384 64.705 63.200 0.202 0.000 0.937 20 S HN 0.462 nan 8.310 nan 0.000 0.492 21 P HA 0.072 nan 4.420 nan 0.000 0.222 21 P C 0.290 177.598 177.300 0.013 0.000 1.157 21 P CA 0.490 63.596 63.100 0.009 0.000 0.816 21 P CB -0.087 31.613 31.700 0.000 0.000 0.813 22 V N -1.306 118.619 119.914 0.018 0.000 3.096 22 V HA 0.464 4.580 4.120 -0.006 0.000 0.319 22 V C -0.041 176.069 176.094 0.028 0.000 1.103 22 V CA -0.914 61.396 62.300 0.016 0.000 1.016 22 V CB 1.171 33.001 31.823 0.011 0.000 1.090 22 V HN -0.142 nan 8.190 nan 0.000 0.449 23 D N -0.189 120.224 120.400 0.020 0.000 3.038 23 D HA 0.060 4.697 4.640 -0.006 0.000 0.243 23 D C 1.325 177.636 176.300 0.017 0.000 1.245 23 D CA 0.021 54.024 54.000 0.004 0.000 0.871 23 D CB -0.703 40.074 40.800 -0.038 0.000 1.089 23 D HN 0.810 nan 8.370 nan 0.000 0.464 24 C N -1.790 117.536 119.300 0.043 0.000 2.409 24 C HA 0.088 4.545 4.460 -0.006 0.000 0.288 24 C C 0.710 175.700 174.990 0.000 0.000 1.395 24 C CA -0.607 58.425 59.018 0.025 0.000 1.792 24 C CB -1.894 25.742 27.740 -0.173 0.000 1.847 24 C HN 0.213 nan 8.230 nan 0.000 0.534 25 F N -0.115 119.858 119.950 0.038 0.000 2.422 25 F HA 0.614 5.138 4.527 -0.005 0.000 0.333 25 F C 0.037 175.776 175.800 -0.103 0.000 1.095 25 F CA -0.494 57.544 58.000 0.063 0.000 1.038 25 F CB 0.671 39.664 39.000 -0.011 0.000 1.156 25 F HN 0.002 nan 8.300 nan 0.000 0.483 26 Y N 0.679 121.146 120.300 0.278 0.000 2.462 26 Y HA 0.330 4.880 4.550 -0.000 0.000 0.346 26 Y C -0.305 175.745 175.900 0.250 0.000 0.976 26 Y CA -1.225 57.026 58.100 0.253 0.000 1.044 26 Y CB 1.785 40.414 38.460 0.281 0.000 1.230 26 Y HN 0.472 nan 8.280 nan 0.000 0.455 27 E N 1.448 121.763 120.200 0.191 0.000 2.156 27 E HA 0.606 4.952 4.350 -0.006 0.000 0.279 27 E C -0.498 175.773 176.600 -0.548 0.000 0.965 27 E CA -0.447 55.899 56.400 -0.090 0.000 0.789 27 E CB 1.163 30.795 29.700 -0.114 0.000 1.098 27 E HN 0.924 nan 8.360 nan 0.000 0.397 28 G N 3.559 111.774 108.800 -0.976 0.000 2.685 28 G HA2 0.324 4.281 3.960 -0.006 0.000 0.298 28 G HA3 0.324 4.281 3.960 -0.006 0.000 0.298 28 G C -2.098 172.403 174.900 -0.666 0.000 1.277 28 G CA -1.386 42.719 45.100 -1.658 0.000 0.986 28 G HN 0.342 nan 8.290 nan 0.000 0.487 29 P HA -0.148 nan 4.420 nan 0.000 0.217 29 P C 0.777 177.995 177.300 -0.137 0.000 1.158 29 P CA 2.003 64.982 63.100 -0.203 0.000 0.887 29 P CB 0.224 31.861 31.700 -0.104 0.000 0.792 30 N N -3.984 114.671 118.700 -0.076 0.000 2.390 30 N HA 0.156 4.893 4.740 -0.006 0.000 0.259 30 N C -0.746 174.850 175.510 0.144 0.000 1.395 30 N CA -0.446 52.593 53.050 -0.018 0.000 0.852 30 N CB -0.384 38.071 38.487 -0.054 0.000 1.371 30 N HN 0.070 nan 8.380 nan 0.000 0.491 31 F N 0.005 119.921 119.950 -0.057 0.000 2.693 31 F HA 0.669 5.191 4.527 -0.008 0.000 0.309 31 F C -2.162 173.701 175.800 0.105 0.000 1.129 31 F CA -1.141 56.914 58.000 0.091 0.000 0.948 31 F CB 1.090 40.252 39.000 0.269 0.000 1.315 31 F HN -0.122 nan 8.300 nan 0.000 0.447 32 L N 3.994 125.051 121.223 -0.277 0.000 2.346 32 L HA 0.847 5.184 4.340 -0.006 0.000 0.274 32 L C -0.826 175.848 176.870 -0.327 0.000 1.007 32 L CA -0.802 53.953 54.840 -0.141 0.000 0.818 32 L CB 2.056 44.101 42.059 -0.024 0.000 1.284 32 L HN 0.568 nan 8.230 nan 0.000 0.424 33 V N 0.167 120.132 119.914 0.085 0.000 3.046 33 V HA 0.652 4.769 4.120 -0.006 0.000 0.316 33 V C -0.398 175.785 176.094 0.147 0.000 1.104 33 V CA -0.859 61.470 62.300 0.049 0.000 1.006 33 V CB 2.046 33.942 31.823 0.123 0.000 1.058 33 V HN 0.531 nan 8.190 nan 0.000 0.440 34 I N 2.088 122.667 120.570 0.015 0.000 2.354 34 I HA 0.363 4.529 4.170 -0.006 0.000 0.292 34 I C -0.190 175.931 176.117 0.007 0.000 0.989 34 I CA -0.565 60.663 61.300 -0.120 0.000 1.188 34 I CB 1.157 39.020 38.000 -0.228 0.000 1.342 34 I HN 0.771 nan 8.210 nan 0.000 0.457 35 H N 9.271 128.344 119.070 0.005 0.000 2.955 35 H HA 0.146 4.696 4.556 -0.009 0.000 0.290 35 H C -1.811 173.492 175.328 -0.043 0.000 1.047 35 H CA -2.006 53.998 56.048 -0.072 0.000 1.484 35 H CB 1.277 30.966 29.762 -0.121 0.000 1.501 35 H HN 0.368 nan 8.280 nan 0.000 0.521 36 P HA -0.084 nan 4.420 nan 0.000 0.222 36 P C 0.577 177.972 177.300 0.158 0.000 1.153 36 P CA 0.668 63.837 63.100 0.116 0.000 0.798 36 P CB 0.663 32.379 31.700 0.026 0.000 0.796 37 D N 0.217 120.785 120.400 0.280 0.000 2.312 37 D HA -0.077 4.559 4.640 -0.006 0.000 0.211 37 D C 1.683 177.987 176.300 0.007 0.000 0.964 37 D CA 0.922 54.988 54.000 0.111 0.000 0.877 37 D CB -0.048 40.793 40.800 0.069 0.000 0.924 37 D HN 0.403 nan 8.370 nan 0.000 0.515 38 E N -0.517 119.685 120.200 0.002 0.000 2.413 38 E HA 0.058 4.405 4.350 -0.006 0.000 0.203 38 E C 0.581 177.195 176.600 0.023 0.000 0.957 38 E CA -0.225 56.161 56.400 -0.024 0.000 0.950 38 E CB 0.678 30.349 29.700 -0.048 0.000 0.957 38 E HN 0.055 nan 8.360 nan 0.000 0.497 39 C N 2.251 121.580 119.300 0.050 0.000 2.648 39 C HA 0.117 4.574 4.460 -0.006 0.000 0.419 39 C C 1.557 176.578 174.990 0.053 0.000 1.352 39 C CA -0.372 58.669 59.018 0.038 0.000 1.816 39 C CB -0.682 27.096 27.740 0.063 0.000 2.598 39 C HN 0.484 nan 8.230 nan 0.000 0.598 40 I N 1.918 122.512 120.570 0.040 0.000 3.884 40 I HA 0.288 4.454 4.170 -0.006 0.000 0.330 40 I C 0.362 176.523 176.117 0.075 0.000 1.451 40 I CA 0.010 61.338 61.300 0.046 0.000 1.165 40 I CB -0.599 37.416 38.000 0.024 0.000 1.097 40 I HN 0.628 nan 8.210 nan 0.000 0.404 41 D N 1.817 122.298 120.400 0.136 0.000 2.737 41 D HA -0.234 4.403 4.640 -0.006 0.000 0.233 41 D C 1.587 177.962 176.300 0.125 0.000 1.155 41 D CA 1.213 55.371 54.000 0.264 0.000 0.667 41 D CB -1.125 39.844 40.800 0.281 0.000 1.060 41 D HN 0.856 nan 8.370 nan 0.000 0.427 42 C N -1.539 117.745 119.300 -0.027 0.000 2.449 42 C HA 0.394 4.851 4.460 -0.006 0.000 0.283 42 C C 2.117 177.022 174.990 -0.142 0.000 1.453 42 C CA 0.819 59.800 59.018 -0.062 0.000 1.779 42 C CB -0.557 27.144 27.740 -0.064 0.000 1.779 42 C HN 0.908 nan 8.230 nan 0.000 0.546 43 A N -0.282 122.306 122.820 -0.387 0.000 3.420 43 A HA -0.234 4.083 4.320 -0.006 0.000 0.269 43 A C 1.137 178.493 177.584 -0.378 0.000 1.122 43 A CA 1.377 53.065 52.037 -0.581 0.000 1.023 43 A CB -2.085 16.869 19.000 -0.077 0.000 1.099 43 A HN 0.660 nan 8.150 nan 0.000 0.860 44 L N -0.250 120.816 121.223 -0.261 0.000 2.275 44 L HA -0.156 4.181 4.340 -0.006 0.000 0.215 44 L C 2.735 179.524 176.870 -0.135 0.000 1.119 44 L CA 2.355 57.106 54.840 -0.148 0.000 0.790 44 L CB -1.058 40.945 42.059 -0.094 0.000 0.919 44 L HN 1.021 nan 8.230 nan 0.000 0.443 45 C N -1.743 117.454 119.300 -0.170 0.000 2.485 45 C HA 0.007 4.464 4.460 -0.006 0.000 0.278 45 C C 2.473 177.423 174.990 -0.067 0.000 1.356 45 C CA 0.263 59.243 59.018 -0.064 0.000 1.747 45 C CB -1.156 26.643 27.740 0.098 0.000 2.001 45 C HN 0.674 nan 8.230 nan 0.000 0.501 46 E N 2.875 123.007 120.200 -0.113 0.000 2.204 46 E HA -0.065 4.281 4.350 -0.006 0.000 0.194 46 E C -0.683 175.882 176.600 -0.059 0.000 0.989 46 E CA 1.183 57.556 56.400 -0.044 0.000 0.824 46 E CB -1.466 28.256 29.700 0.037 0.000 0.756 46 E HN 0.454 nan 8.360 nan 0.000 0.477 47 P HA -0.111 nan 4.420 nan 0.000 0.222 47 P C 0.782 178.040 177.300 -0.069 0.000 1.147 47 P CA 1.038 64.103 63.100 -0.057 0.000 0.790 47 P CB 0.150 31.822 31.700 -0.048 0.000 0.780 48 E N -1.310 118.846 120.200 -0.074 0.000 2.385 48 E HA -0.019 4.327 4.350 -0.006 0.000 0.194 48 E C 0.561 177.098 176.600 -0.105 0.000 1.013 48 E CA 0.098 56.445 56.400 -0.088 0.000 0.866 48 E CB -0.726 28.921 29.700 -0.089 0.000 0.832 48 E HN 0.178 nan 8.360 nan 0.000 0.500 49 C N 3.188 122.436 119.300 -0.088 0.000 2.627 49 C HA 0.123 4.580 4.460 -0.006 0.000 0.404 49 C C -1.167 173.745 174.990 -0.130 0.000 1.340 49 C CA -1.477 57.492 59.018 -0.082 0.000 1.758 49 C CB 0.233 27.954 27.740 -0.032 0.000 2.501 49 C HN 0.077 nan 8.230 nan 0.000 0.588 50 P HA -0.019 nan 4.420 nan 0.000 0.219 50 P C 1.220 178.421 177.300 -0.164 0.000 1.150 50 P CA 1.680 64.574 63.100 -0.343 0.000 0.814 50 P CB 0.068 31.285 31.700 -0.806 0.000 0.787 51 A N -0.891 121.921 122.820 -0.014 0.000 2.206 51 A HA -0.089 4.228 4.320 -0.006 0.000 0.211 51 A C 0.776 178.402 177.584 0.069 0.000 1.158 51 A CA 0.481 52.602 52.037 0.139 0.000 0.761 51 A CB -0.869 18.305 19.000 0.289 0.000 0.801 51 A HN 0.044 nan 8.150 nan 0.000 0.473 52 Q N -2.358 117.440 119.800 -0.003 0.000 2.435 52 Q HA -0.279 4.058 4.340 -0.006 0.000 0.312 52 Q C 0.924 176.872 176.000 -0.087 0.000 1.333 52 Q CA 0.809 56.573 55.803 -0.065 0.000 0.883 52 Q CB -2.189 26.519 28.738 -0.050 0.000 1.170 52 Q HN 0.864 nan 8.270 nan 0.000 0.443 53 A N -0.749 122.057 122.820 -0.024 0.000 2.169 53 A HA 0.220 4.536 4.320 -0.006 0.000 0.210 53 A C 0.964 178.559 177.584 0.018 0.000 1.168 53 A CA -0.009 52.064 52.037 0.059 0.000 0.813 53 A CB 0.539 19.616 19.000 0.128 0.000 0.861 53 A HN 0.381 nan 8.150 nan 0.000 0.481 54 I N 0.423 120.945 120.570 -0.080 0.000 2.395 54 I HA 0.359 4.525 4.170 -0.006 0.000 0.289 54 I C -0.950 175.042 176.117 -0.208 0.000 1.023 54 I CA -0.031 61.293 61.300 0.039 0.000 1.350 54 I CB 0.889 38.973 38.000 0.140 0.000 1.409 54 I HN 0.118 nan 8.210 nan 0.000 0.507 55 F N 3.156 123.213 119.950 0.178 0.000 2.576 55 F HA 0.288 4.811 4.527 -0.006 0.000 0.313 55 F C 0.574 176.289 175.800 -0.141 0.000 1.078 55 F CA -0.672 57.368 58.000 0.067 0.000 0.921 55 F CB 1.927 40.931 39.000 0.007 0.000 1.232 55 F HN 0.277 nan 8.300 nan 0.000 0.459 56 S N 1.154 116.710 115.700 -0.240 0.000 2.560 56 S HA -0.023 4.444 4.470 -0.006 0.000 0.284 56 S C 1.363 175.776 174.600 -0.312 0.000 1.327 56 S CA -0.127 57.557 58.200 -0.860 0.000 1.055 56 S CB 0.646 63.481 63.200 -0.608 0.000 0.868 56 S HN 0.864 nan 8.310 nan 0.000 0.506 57 E N 2.356 122.382 120.200 -0.290 0.000 2.130 57 E HA -0.257 4.090 4.350 -0.006 0.000 0.196 57 E C 0.972 177.520 176.600 -0.086 0.000 0.998 57 E CA 2.093 58.425 56.400 -0.113 0.000 0.806 57 E CB -0.198 29.448 29.700 -0.090 0.000 0.738 57 E HN 0.932 nan 8.360 nan 0.000 0.459 58 D N -0.890 119.447 120.400 -0.106 0.000 2.363 58 D HA -0.085 4.551 4.640 -0.006 0.000 0.226 58 D C 0.985 177.257 176.300 -0.046 0.000 1.020 58 D CA 0.548 54.510 54.000 -0.065 0.000 0.892 58 D CB 0.143 40.909 40.800 -0.056 0.000 0.900 58 D HN 0.279 nan 8.370 nan 0.000 0.531 59 E N 0.054 120.230 120.200 -0.040 0.000 2.562 59 E HA 0.122 4.468 4.350 -0.006 0.000 0.214 59 E C -0.250 176.296 176.600 -0.090 0.000 0.979 59 E CA -0.240 56.163 56.400 0.004 0.000 1.002 59 E CB 1.316 31.081 29.700 0.109 0.000 1.048 59 E HN 0.093 nan 8.360 nan 0.000 0.488 60 V N 4.109 123.935 119.914 -0.147 0.000 2.557 60 V HA -0.018 4.099 4.120 -0.006 0.000 0.301 60 V C -1.989 173.903 176.094 -0.336 0.000 1.026 60 V CA -0.716 61.374 62.300 -0.349 0.000 1.137 60 V CB 0.010 31.758 31.823 -0.126 0.000 0.917 60 V HN 0.035 nan 8.190 nan 0.000 0.484 61 P HA -0.008 nan 4.420 nan 0.000 0.269 61 P C 1.007 178.230 177.300 -0.129 0.000 1.217 61 P CA -0.071 62.873 63.100 -0.259 0.000 0.783 61 P CB 0.542 32.078 31.700 -0.274 0.000 0.898 62 E N 2.038 122.195 120.200 -0.072 0.000 2.038 62 E HA -0.257 4.089 4.350 -0.006 0.000 0.195 62 E C 0.941 177.529 176.600 -0.020 0.000 1.000 62 E CA 1.944 58.320 56.400 -0.039 0.000 0.803 62 E CB -0.453 29.231 29.700 -0.025 0.000 0.750 62 E HN 0.519 nan 8.360 nan 0.000 0.448 63 D N -0.738 119.656 120.400 -0.011 0.000 2.392 63 D HA -0.147 4.490 4.640 -0.006 0.000 0.228 63 D C 1.410 177.749 176.300 0.065 0.000 1.003 63 D CA 0.483 54.494 54.000 0.018 0.000 0.917 63 D CB -0.316 40.498 40.800 0.024 0.000 0.890 63 D HN 0.280 nan 8.370 nan 0.000 0.532 64 M N -0.358 119.281 119.600 0.065 0.000 2.416 64 M HA 0.115 4.592 4.480 -0.006 0.000 0.337 64 M C 1.024 177.470 176.300 0.243 0.000 1.074 64 M CA -0.290 55.151 55.300 0.235 0.000 0.968 64 M CB 0.845 33.516 32.600 0.119 0.000 1.472 64 M HN -0.178 nan 8.290 nan 0.000 0.539 65 Q N 0.967 120.813 119.800 0.076 0.000 2.297 65 Q HA -0.186 4.151 4.340 -0.006 0.000 0.208 65 Q C 1.161 177.167 176.000 0.010 0.000 0.981 65 Q CA 1.546 57.369 55.803 0.033 0.000 0.876 65 Q CB -0.167 28.566 28.738 -0.008 0.000 0.921 65 Q HN 0.585 nan 8.270 nan 0.000 0.446 66 E N -0.041 120.119 120.200 -0.066 0.000 2.118 66 E HA -0.151 4.196 4.350 -0.006 0.000 0.195 66 E C 1.603 178.060 176.600 -0.238 0.000 0.992 66 E CA 0.868 57.133 56.400 -0.225 0.000 0.804 66 E CB -0.533 28.894 29.700 -0.453 0.000 0.741 66 E HN 0.307 nan 8.360 nan 0.000 0.458 67 F N 0.541 120.501 119.950 0.018 0.000 2.216 67 F HA -0.091 4.434 4.527 -0.005 0.000 0.300 67 F C 1.977 177.813 175.800 0.061 0.000 1.085 67 F CA 0.808 58.852 58.000 0.073 0.000 1.326 67 F CB -0.367 38.704 39.000 0.119 0.000 1.027 67 F HN -0.010 nan 8.300 nan 0.000 0.497 68 I N -0.502 120.170 120.570 0.170 0.000 2.179 68 I HA -0.330 3.837 4.170 -0.006 0.000 0.242 68 I C 2.568 178.705 176.117 0.034 0.000 1.088 68 I CA 1.626 62.980 61.300 0.090 0.000 1.357 68 I CB -0.554 37.472 38.000 0.044 0.000 1.051 68 I HN 0.200 nan 8.210 nan 0.000 0.409 69 Q N 0.871 120.666 119.800 -0.009 0.000 2.187 69 Q HA -0.120 4.216 4.340 -0.006 0.000 0.199 69 Q C 2.426 178.389 176.000 -0.062 0.000 0.957 69 Q CA 0.842 56.616 55.803 -0.047 0.000 0.857 69 Q CB 0.193 28.891 28.738 -0.066 0.000 0.929 69 Q HN 0.527 nan 8.270 nan 0.000 0.453 70 L N 0.862 122.053 121.223 -0.054 0.000 2.012 70 L HA -0.262 4.075 4.340 -0.006 0.000 0.210 70 L C 2.129 178.997 176.870 -0.003 0.000 1.073 70 L CA 1.456 56.266 54.840 -0.050 0.000 0.748 70 L CB -0.536 41.504 42.059 -0.032 0.000 0.891 70 L HN 0.407 nan 8.230 nan 0.000 0.431 71 N N -0.439 118.316 118.700 0.091 0.000 2.069 71 N HA -0.212 4.525 4.740 -0.006 0.000 0.191 71 N C 1.779 177.234 175.510 -0.092 0.000 1.031 71 N CA 1.423 54.505 53.050 0.055 0.000 0.852 71 N CB -0.070 38.473 38.487 0.093 0.000 1.018 71 N HN 0.368 nan 8.380 nan 0.000 0.423 72 A N 1.911 124.662 122.820 -0.115 0.000 1.877 72 A HA -0.146 4.171 4.320 -0.006 0.000 0.216 72 A C 2.073 179.506 177.584 -0.251 0.000 1.186 72 A CA 1.220 53.131 52.037 -0.210 0.000 0.620 72 A CB -0.275 18.640 19.000 -0.143 0.000 0.822 72 A HN 0.221 nan 8.150 nan 0.000 0.443 73 E N 0.031 120.115 120.200 -0.194 0.000 2.072 73 E HA -0.112 4.235 4.350 -0.006 0.000 0.191 73 E C 2.045 178.482 176.600 -0.272 0.000 0.985 73 E CA 1.006 57.283 56.400 -0.205 0.000 0.801 73 E CB -0.385 29.209 29.700 -0.178 0.000 0.750 73 E HN 0.666 nan 8.360 nan 0.000 0.452 74 L N 0.505 121.526 121.223 -0.336 0.000 2.240 74 L HA -0.009 4.327 4.340 -0.006 0.000 0.211 74 L C 2.491 179.133 176.870 -0.381 0.000 1.106 74 L CA 0.614 55.118 54.840 -0.560 0.000 0.793 74 L CB -0.421 41.115 42.059 -0.872 0.000 0.927 74 L HN 0.033 nan 8.230 nan 0.000 0.446 75 A N -0.193 122.452 122.820 -0.292 0.000 2.024 75 A HA -0.170 4.147 4.320 -0.006 0.000 0.220 75 A C 2.049 179.397 177.584 -0.394 0.000 1.164 75 A CA 1.311 53.133 52.037 -0.359 0.000 0.643 75 A CB -0.235 18.396 19.000 -0.616 0.000 0.806 75 A HN 0.344 nan 8.150 nan 0.000 0.451 76 E N -0.398 119.626 120.200 -0.293 0.000 2.481 76 E HA -0.027 4.319 4.350 -0.006 0.000 0.195 76 E C 1.773 178.338 176.600 -0.058 0.000 1.047 76 E CA 1.268 57.572 56.400 -0.160 0.000 0.867 76 E CB 0.078 29.699 29.700 -0.132 0.000 0.858 76 E HN 0.702 nan 8.360 nan 0.000 0.513 77 V N -4.280 115.607 119.914 -0.045 0.000 3.572 77 V HA 0.249 4.366 4.120 -0.006 0.000 0.260 77 V C 0.550 176.813 176.094 0.282 0.000 1.324 77 V CA -0.421 61.918 62.300 0.065 0.000 1.068 77 V CB -0.021 31.796 31.823 -0.011 0.000 0.837 77 V HN -0.055 nan 8.190 nan 0.000 0.450 78 W N 2.861 124.222 121.300 0.101 0.000 2.313 78 W HA 0.612 5.271 4.660 -0.001 0.000 0.328 78 W C -2.315 174.362 176.519 0.263 0.000 1.197 78 W CA -2.880 54.562 57.345 0.161 0.000 1.235 78 W CB 0.209 29.773 29.460 0.174 0.000 1.158 78 W HN 0.082 nan 8.180 nan 0.000 0.578 79 P HA -0.059 nan 4.420 nan 0.000 0.271 79 P C -0.108 177.290 177.300 0.164 0.000 1.218 79 P CA -0.070 63.173 63.100 0.238 0.000 0.780 79 P CB 0.829 32.588 31.700 0.099 0.000 0.901 80 N N 1.991 120.670 118.700 -0.034 0.000 2.492 80 N HA 0.130 4.867 4.740 -0.006 0.000 0.260 80 N C -0.498 174.875 175.510 -0.228 0.000 1.215 80 N CA -0.325 52.429 53.050 -0.493 0.000 0.923 80 N CB 0.330 38.555 38.487 -0.437 0.000 1.092 80 N HN 0.406 nan 8.380 nan 0.000 0.448 81 I N 2.270 122.722 120.570 -0.197 0.000 2.474 81 I HA 0.218 4.385 4.170 -0.006 0.000 0.294 81 I C 0.648 176.713 176.117 -0.087 0.000 1.005 81 I CA -0.335 60.903 61.300 -0.103 0.000 1.113 81 I CB 1.802 39.756 38.000 -0.077 0.000 1.289 81 I HN 0.739 nan 8.210 nan 0.000 0.436 82 T N 1.211 115.723 114.554 -0.069 0.000 3.016 82 T HA 0.364 4.711 4.350 -0.006 0.000 0.271 82 T C 0.263 174.932 174.700 -0.051 0.000 0.968 82 T CA -0.276 61.794 62.100 -0.051 0.000 0.891 82 T CB 0.070 68.912 68.868 -0.043 0.000 1.149 82 T HN 0.579 nan 8.240 nan 0.000 0.524 83 E N 1.543 121.709 120.200 -0.057 0.000 2.202 83 E HA 0.418 4.765 4.350 -0.006 0.000 0.272 83 E C -0.700 175.857 176.600 -0.070 0.000 0.951 83 E CA -0.891 55.476 56.400 -0.055 0.000 0.813 83 E CB 2.209 31.882 29.700 -0.044 0.000 1.151 83 E HN 0.189 nan 8.360 nan 0.000 0.398 84 K N 2.543 122.901 120.400 -0.070 0.000 2.380 84 K HA 0.013 4.330 4.320 -0.006 0.000 0.267 84 K C -0.090 176.477 176.600 -0.056 0.000 0.990 84 K CA 0.315 56.558 56.287 -0.074 0.000 0.946 84 K CB 0.534 32.997 32.500 -0.063 0.000 0.937 84 K HN 0.510 nan 8.250 nan 0.000 0.491 85 K N 1.566 121.936 120.400 -0.051 0.000 2.213 85 K HA 0.289 4.605 4.320 -0.006 0.000 0.254 85 K C -1.077 175.510 176.600 -0.023 0.000 1.062 85 K CA -0.943 55.321 56.287 -0.039 0.000 0.884 85 K CB 0.541 33.013 32.500 -0.047 0.000 1.437 85 K HN 0.384 nan 8.250 nan 0.000 0.464 86 D N 2.308 122.696 120.400 -0.019 0.000 2.382 86 D HA 0.231 4.868 4.640 -0.006 0.000 0.245 86 D C -2.157 174.136 176.300 -0.012 0.000 1.120 86 D CA -0.892 53.106 54.000 -0.004 0.000 0.890 86 D CB 0.821 41.617 40.800 -0.007 0.000 1.201 86 D HN 0.215 nan 8.370 nan 0.000 0.433 87 P HA 0.024 nan 4.420 nan 0.000 0.267 87 P C 0.208 177.453 177.300 -0.092 0.000 1.200 87 P CA -0.178 62.888 63.100 -0.057 0.000 0.772 87 P CB 0.589 32.285 31.700 -0.007 0.000 0.855 88 L N 4.420 125.559 121.223 -0.140 0.000 2.503 88 L HA -0.043 4.294 4.340 -0.006 0.000 0.287 88 L C -1.018 175.814 176.870 -0.063 0.000 1.252 88 L CA -0.840 53.941 54.840 -0.098 0.000 0.835 88 L CB -0.268 41.721 42.059 -0.118 0.000 1.099 88 L HN 0.409 nan 8.230 nan 0.000 0.516 89 P HA -0.109 nan 4.420 nan 0.000 0.216 89 P C 0.130 177.443 177.300 0.023 0.000 1.153 89 P CA 1.107 64.207 63.100 0.000 0.000 0.848 89 P CB 0.203 31.907 31.700 0.006 0.000 0.787 90 D N -1.684 118.750 120.400 0.057 0.000 2.491 90 D HA 0.234 4.871 4.640 -0.006 0.000 0.228 90 D C 1.514 177.904 176.300 0.151 0.000 1.183 90 D CA -0.056 54.012 54.000 0.114 0.000 0.827 90 D CB -0.494 40.424 40.800 0.197 0.000 0.989 90 D HN -0.025 nan 8.370 nan 0.000 0.494 91 A N 0.948 123.791 122.820 0.037 0.000 1.917 91 A HA -0.219 4.097 4.320 -0.006 0.000 0.219 91 A C 1.925 179.537 177.584 0.046 0.000 1.182 91 A CA 1.252 53.256 52.037 -0.055 0.000 0.633 91 A CB -0.136 18.662 19.000 -0.338 0.000 0.819 91 A HN 0.187 nan 8.150 nan 0.000 0.448 92 E N 0.374 120.626 120.200 0.087 0.000 2.208 92 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 92 E C 0.930 177.559 176.600 0.049 0.000 0.988 92 E CA 1.119 57.587 56.400 0.112 0.000 0.828 92 E CB -0.513 29.241 29.700 0.091 0.000 0.763 92 E HN 0.586 nan 8.360 nan 0.000 0.478 93 D N 0.194 120.591 120.400 -0.006 0.000 2.183 93 D HA -0.110 4.526 4.640 -0.006 0.000 0.203 93 D C 1.404 177.550 176.300 -0.258 0.000 0.969 93 D CA 0.730 54.633 54.000 -0.161 0.000 0.842 93 D CB -0.340 40.309 40.800 -0.251 0.000 0.957 93 D HN 0.335 nan 8.370 nan 0.000 0.484 94 W N 1.169 122.453 121.300 -0.027 0.000 3.003 94 W HA 0.069 4.727 4.660 -0.003 0.000 0.257 94 W C 0.580 177.104 176.519 0.009 0.000 1.308 94 W CA -0.534 56.794 57.345 -0.028 0.000 1.529 94 W CB 0.188 29.608 29.460 -0.066 0.000 1.115 94 W HN -0.225 nan 8.180 nan 0.000 0.659 95 D N 0.411 120.935 120.400 0.207 0.000 2.389 95 D HA 0.178 4.815 4.640 -0.006 0.000 0.263 95 D C 1.278 177.665 176.300 0.145 0.000 1.255 95 D CA 1.814 55.931 54.000 0.196 0.000 0.914 95 D CB 0.630 41.563 40.800 0.220 0.000 1.116 95 D HN 0.332 nan 8.370 nan 0.000 0.502 96 G N 2.622 111.510 108.800 0.147 0.000 2.195 96 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.224 96 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.224 96 G C 0.369 175.336 174.900 0.110 0.000 0.990 96 G CA 0.061 45.227 45.100 0.111 0.000 0.639 96 G HN 0.563 nan 8.290 nan 0.000 0.514 97 V N 2.848 122.850 119.914 0.146 0.000 2.572 97 V HA 0.426 4.543 4.120 -0.006 0.000 0.291 97 V C 1.061 177.260 176.094 0.174 0.000 1.039 97 V CA 0.557 62.950 62.300 0.155 0.000 1.055 97 V CB 1.196 33.157 31.823 0.231 0.000 0.969 97 V HN 0.715 nan 8.190 nan 0.000 0.482 98 K N 3.615 124.099 120.400 0.140 0.000 2.102 98 K HA 0.650 4.967 4.320 -0.006 0.000 0.244 98 K C 0.793 177.489 176.600 0.161 0.000 1.021 98 K CA 0.156 56.523 56.287 0.134 0.000 0.913 98 K CB 0.807 33.367 32.500 0.100 0.000 1.062 98 K HN 1.001 nan 8.250 nan 0.000 0.485 99 G N 0.885 109.774 108.800 0.147 0.000 2.198 99 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.257 99 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.257 99 G C 0.330 175.333 174.900 0.172 0.000 1.042 99 G CA 0.545 45.729 45.100 0.140 0.000 0.791 99 G HN 0.690 nan 8.290 nan 0.000 0.502 100 K N -0.908 119.611 120.400 0.198 0.000 2.459 100 K HA 0.218 4.535 4.320 -0.006 0.000 0.193 100 K C 2.357 179.036 176.600 0.133 0.000 1.030 100 K CA 0.469 56.897 56.287 0.236 0.000 1.026 100 K CB 0.022 32.627 32.500 0.175 0.000 0.809 100 K HN 0.359 nan 8.250 nan 0.000 0.504 101 L N 2.245 123.525 121.223 0.096 0.000 2.187 101 L HA -0.220 4.117 4.340 -0.006 0.000 0.213 101 L C 2.073 178.898 176.870 -0.075 0.000 1.100 101 L CA 1.737 56.587 54.840 0.017 0.000 0.765 101 L CB -0.386 41.688 42.059 0.025 0.000 0.904 101 L HN 0.216 nan 8.230 nan 0.000 0.437 102 Q N -2.308 117.418 119.800 -0.124 0.000 2.364 102 Q HA -0.207 4.130 4.340 -0.006 0.000 0.209 102 Q C 1.161 176.962 176.000 -0.332 0.000 0.977 102 Q CA 1.964 57.626 55.803 -0.235 0.000 0.885 102 Q CB -0.631 27.930 28.738 -0.294 0.000 0.941 102 Q HN 0.616 nan 8.270 nan 0.000 0.464 103 H N -0.277 118.744 119.070 -0.081 0.000 2.551 103 H HA 0.235 4.787 4.556 -0.006 0.000 0.271 103 H C -0.241 175.017 175.328 -0.116 0.000 0.984 103 H CA -0.599 55.371 56.048 -0.129 0.000 1.164 103 H CB 0.392 29.999 29.762 -0.258 0.000 1.437 103 H HN 0.114 nan 8.280 nan 0.000 0.550 104 L N 2.239 123.447 121.223 -0.026 0.000 2.513 104 L HA 0.026 4.363 4.340 -0.006 0.000 0.272 104 L C -0.060 176.842 176.870 0.053 0.000 1.187 104 L CA 0.370 55.203 54.840 -0.011 0.000 0.895 104 L CB 0.500 42.517 42.059 -0.070 0.000 1.147 104 L HN 0.190 nan 8.230 nan 0.000 0.483 105 E N 4.748 125.015 120.200 0.111 0.000 2.204 105 E HA 0.391 4.737 4.350 -0.006 0.000 0.276 105 E C -0.620 176.147 176.600 0.277 0.000 0.974 105 E CA -0.800 55.677 56.400 0.129 0.000 0.815 105 E CB 1.602 31.348 29.700 0.077 0.000 1.119 105 E HN 0.551 nan 8.360 nan 0.000 0.393 106 R N 0.000 120.659 120.500 0.264 0.000 2.786 106 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 106 R CA 0.000 56.360 56.100 0.433 0.000 0.921 106 R CB 0.000 30.443 30.300 0.238 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535