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 2iiy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DXQDVASEXE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 V N 2.328 122.278 119.914 0.060 0.000 2.461 2 V HA 0.229 4.351 4.120 0.003 0.000 0.275 2 V C 0.407 176.562 176.094 0.100 0.000 1.047 2 V CA -0.346 61.995 62.300 0.070 0.000 0.955 2 V CB 1.240 33.059 31.823 -0.007 0.000 0.988 2 V HN 0.195 nan 8.190 nan 0.000 0.471 3 K N 3.442 123.901 120.400 0.098 0.000 2.349 3 K HA 0.226 4.548 4.320 0.003 0.000 0.289 3 K C -0.020 176.616 176.600 0.059 0.000 1.064 3 K CA -0.002 56.324 56.287 0.066 0.000 0.947 3 K CB 0.349 32.876 32.500 0.044 0.000 1.007 3 K HN 0.608 nan 8.250 nan 0.000 0.478 4 Q N 3.863 123.693 119.800 0.049 0.000 2.323 4 Q HA 0.154 4.496 4.340 0.003 0.000 0.257 4 Q C -0.776 175.234 176.000 0.016 0.000 1.022 4 Q CA -0.138 55.684 55.803 0.031 0.000 0.919 4 Q CB 0.387 29.147 28.738 0.037 0.000 1.220 4 Q HN 0.391 nan 8.270 nan 0.000 0.427 5 I N 4.393 124.965 120.570 0.003 0.000 2.325 5 I HA 0.162 4.334 4.170 0.003 0.000 0.291 5 I C 0.339 176.454 176.117 -0.004 0.000 1.019 5 I CA 0.037 61.345 61.300 0.014 0.000 1.302 5 I CB 1.281 39.311 38.000 0.049 0.000 1.401 5 I HN 0.730 nan 8.210 nan 0.000 0.485 6 E N 3.913 124.117 120.200 0.008 0.000 2.758 6 E HA 0.175 4.527 4.350 0.003 0.000 0.215 6 E C -0.263 176.340 176.600 0.004 0.000 0.985 6 E CA -0.029 56.371 56.400 -0.000 0.000 1.102 6 E CB 0.771 30.473 29.700 0.002 0.000 1.042 6 E HN 0.665 nan 8.360 nan 0.000 0.480 7 S N -1.379 114.330 115.700 0.015 0.000 2.595 7 S HA 0.290 4.762 4.470 0.003 0.000 0.270 7 S C 0.532 175.158 174.600 0.042 0.000 1.145 7 S CA -0.805 57.406 58.200 0.017 0.000 0.825 7 S CB 2.285 65.497 63.200 0.020 0.000 1.107 7 S HN -0.056 nan 8.310 nan 0.000 0.461 8 K N 0.407 120.828 120.400 0.035 0.000 2.103 8 K HA -0.135 4.187 4.320 0.003 0.000 0.207 8 K C 2.043 178.712 176.600 0.115 0.000 1.048 8 K CA 2.341 58.671 56.287 0.073 0.000 0.930 8 K CB -0.900 31.625 32.500 0.041 0.000 0.716 8 K HN 0.844 nan 8.250 nan 0.000 0.444 9 T N -1.741 112.851 114.554 0.064 0.000 2.821 9 T HA -0.004 4.348 4.350 0.003 0.000 0.267 9 T C 2.009 176.732 174.700 0.037 0.000 1.046 9 T CA 0.964 63.091 62.100 0.044 0.000 1.139 9 T CB -0.279 68.602 68.868 0.023 0.000 0.871 9 T HN 0.242 nan 8.240 nan 0.000 0.454 10 A N 0.852 123.700 122.820 0.047 0.000 1.902 10 A HA 0.110 4.432 4.320 0.003 0.000 0.217 10 A C 2.034 179.646 177.584 0.046 0.000 1.181 10 A CA 1.392 53.450 52.037 0.035 0.000 0.623 10 A CB -1.155 17.867 19.000 0.036 0.000 0.818 10 A HN 0.520 nan 8.150 nan 0.000 0.443 11 F N 0.435 120.342 119.950 -0.071 0.000 2.075 11 F HA -0.194 4.335 4.527 0.003 0.000 0.297 11 F C 2.435 178.160 175.800 -0.126 0.000 1.113 11 F CA 2.377 60.313 58.000 -0.108 0.000 1.218 11 F CB -0.446 38.493 39.000 -0.101 0.000 0.984 11 F HN 0.286 nan 8.300 nan 0.000 0.472 12 Q N 0.450 120.197 119.800 -0.088 0.000 2.119 12 Q HA -0.189 4.153 4.340 0.003 0.000 0.201 12 Q C 2.114 178.006 176.000 -0.179 0.000 0.972 12 Q CA 1.787 57.481 55.803 -0.183 0.000 0.847 12 Q CB -0.413 28.306 28.738 -0.031 0.000 0.903 12 Q HN 0.412 nan 8.270 nan 0.000 0.433 13 E N -0.307 119.829 120.200 -0.108 0.000 2.110 13 E HA -0.099 4.253 4.350 0.003 0.000 0.193 13 E C 1.630 178.155 176.600 -0.125 0.000 0.988 13 E CA 1.341 57.685 56.400 -0.092 0.000 0.804 13 E CB -0.477 29.193 29.700 -0.050 0.000 0.745 13 E HN 0.398 nan 8.360 nan 0.000 0.458 14 A N 0.435 123.155 122.820 -0.166 0.000 1.877 14 A HA -0.129 4.193 4.320 0.003 0.000 0.216 14 A C 2.329 179.767 177.584 -0.243 0.000 1.186 14 A CA 1.409 53.336 52.037 -0.184 0.000 0.620 14 A CB -0.728 18.159 19.000 -0.189 0.000 0.822 14 A HN 0.339 nan 8.150 nan 0.000 0.443 15 L N -0.607 120.389 121.223 -0.379 0.000 2.141 15 L HA -0.166 4.176 4.340 0.003 0.000 0.209 15 L C 1.839 178.585 176.870 -0.207 0.000 1.094 15 L CA 1.327 55.943 54.840 -0.373 0.000 0.763 15 L CB -0.585 41.138 42.059 -0.560 0.000 0.908 15 L HN 0.327 nan 8.230 nan 0.000 0.437 16 D N 0.177 120.474 120.400 -0.171 0.000 2.162 16 D HA -0.055 4.587 4.640 0.003 0.000 0.203 16 D C 2.138 178.392 176.300 -0.076 0.000 0.967 16 D CA 1.264 55.203 54.000 -0.102 0.000 0.840 16 D CB 0.085 40.836 40.800 -0.081 0.000 0.972 16 D HN 0.229 nan 8.370 nan 0.000 0.482 17 A N 0.549 123.321 122.820 -0.080 0.000 2.206 17 A HA 0.219 4.541 4.320 0.003 0.000 0.211 17 A C 2.074 179.628 177.584 -0.050 0.000 1.158 17 A CA 1.133 53.136 52.037 -0.056 0.000 0.761 17 A CB -0.260 18.709 19.000 -0.051 0.000 0.801 17 A HN 0.176 nan 8.150 nan 0.000 0.473 18 A N -1.129 121.652 122.820 -0.064 0.000 2.119 18 A HA 0.409 4.731 4.320 0.003 0.000 0.216 18 A C 1.879 179.445 177.584 -0.029 0.000 1.152 18 A CA 1.479 53.486 52.037 -0.051 0.000 0.708 18 A CB -0.917 18.041 19.000 -0.069 0.000 0.805 18 A HN 1.879 nan 8.150 nan 0.000 0.460 19 G N -0.346 108.438 108.800 -0.027 0.000 2.531 19 G HA2 -0.349 3.613 3.960 0.003 0.000 0.274 19 G HA3 -0.349 3.613 3.960 0.003 0.000 0.274 19 G C 0.544 175.439 174.900 -0.007 0.000 1.159 19 G CA 0.398 45.489 45.100 -0.014 0.000 0.969 19 G HN 0.300 nan 8.290 nan 0.000 0.554 20 D N 1.610 122.010 120.400 -0.001 0.000 2.340 20 D HA 0.094 4.736 4.640 0.003 0.000 0.220 20 D C 0.928 177.232 176.300 0.008 0.000 1.039 20 D CA 0.475 54.478 54.000 0.005 0.000 0.866 20 D CB -0.054 40.750 40.800 0.007 0.000 0.913 20 D HN 0.376 nan 8.370 nan 0.000 0.523 21 K N 0.620 121.022 120.400 0.002 0.000 2.185 21 K HA 0.164 4.486 4.320 0.003 0.000 0.271 21 K C -0.040 176.559 176.600 -0.002 0.000 1.013 21 K CA -0.864 55.423 56.287 0.000 0.000 0.943 21 K CB 1.779 34.275 32.500 -0.006 0.000 0.998 21 K HN -0.057 nan 8.250 nan 0.000 0.468 22 L N 2.931 124.150 121.223 -0.006 0.000 2.453 22 L HA 0.059 4.401 4.340 0.003 0.000 0.272 22 L C -0.931 175.905 176.870 -0.057 0.000 1.182 22 L CA 0.291 55.129 54.840 -0.005 0.000 0.858 22 L CB 0.753 42.805 42.059 -0.012 0.000 1.120 22 L HN 0.254 nan 8.230 nan 0.000 0.474 23 V N 5.932 125.842 119.914 -0.007 0.000 2.448 23 V HA 0.465 4.587 4.120 0.003 0.000 0.295 23 V C -0.413 175.646 176.094 -0.058 0.000 1.025 23 V CA -0.737 61.523 62.300 -0.065 0.000 0.859 23 V CB 1.749 33.556 31.823 -0.027 0.000 0.988 23 V HN 0.533 nan 8.190 nan 0.000 0.431 24 V N 5.449 125.197 119.914 -0.276 0.000 2.384 24 V HA 0.497 4.619 4.120 0.003 0.000 0.287 24 V C -0.226 175.827 176.094 -0.068 0.000 1.020 24 V CA -0.596 61.498 62.300 -0.344 0.000 0.850 24 V CB 1.746 33.249 31.823 -0.533 0.000 0.987 24 V HN 0.604 nan 8.190 nan 0.000 0.436 25 V N 3.543 123.423 119.914 -0.057 0.000 2.384 25 V HA 0.406 4.528 4.120 0.003 0.000 0.287 25 V C -0.410 175.538 176.094 -0.243 0.000 1.020 25 V CA -0.490 61.767 62.300 -0.072 0.000 0.850 25 V CB 1.851 33.663 31.823 -0.018 0.000 0.987 25 V HN 0.901 nan 8.190 nan 0.000 0.436 26 D N 4.441 124.587 120.400 -0.422 0.000 2.396 26 D HA 0.323 4.965 4.640 0.003 0.000 0.225 26 D C -0.792 175.106 176.300 -0.670 0.000 1.121 26 D CA -0.336 53.228 54.000 -0.727 0.000 0.853 26 D CB 0.595 40.686 40.800 -1.182 0.000 1.043 26 D HN 0.267 nan 8.370 nan 0.000 0.500 27 F N 2.325 121.976 119.950 -0.499 0.000 2.404 27 F HA 0.286 4.815 4.527 0.003 0.000 0.358 27 F C 1.092 176.635 175.800 -0.429 0.000 1.120 27 F CA -0.321 57.451 58.000 -0.380 0.000 1.144 27 F CB 1.386 40.201 39.000 -0.308 0.000 1.133 27 F HN 0.107 nan 8.300 nan 0.000 0.495 28 S N 2.508 118.071 115.700 -0.228 0.000 2.634 28 S HA 0.937 5.409 4.470 0.003 0.000 0.296 28 S C -1.034 173.377 174.600 -0.314 0.000 1.104 28 S CA -0.487 57.535 58.200 -0.296 0.000 0.920 28 S CB 1.522 64.553 63.200 -0.282 0.000 1.111 28 S HN 0.785 nan 8.310 nan 0.000 0.493 29 A N 0.981 123.507 122.820 -0.490 0.000 2.498 29 A HA 0.618 4.940 4.320 0.003 0.000 0.298 29 A C 0.910 178.143 177.584 -0.586 0.000 1.075 29 A CA -0.048 51.618 52.037 -0.618 0.000 0.714 29 A CB 0.901 19.235 19.000 -1.109 0.000 1.299 29 A HN 1.114 nan 8.150 nan 0.000 0.407 30 T N -1.489 112.852 114.554 -0.355 0.000 2.929 30 T HA -0.133 4.219 4.350 0.003 0.000 0.271 30 T C 1.221 175.863 174.700 -0.097 0.000 1.085 30 T CA 1.719 63.720 62.100 -0.165 0.000 1.125 30 T CB -0.421 68.428 68.868 -0.031 0.000 0.874 30 T HN 0.918 nan 8.240 nan 0.000 0.494 31 W N 0.566 121.863 121.300 -0.004 0.000 3.180 31 W HA 0.411 5.073 4.660 0.002 0.000 0.254 31 W C 0.452 176.971 176.519 -0.000 0.000 1.318 31 W CA -1.072 56.272 57.345 -0.002 0.000 1.608 31 W CB -1.121 28.336 29.460 -0.004 0.000 1.124 31 W HN 0.265 nan 8.180 nan 0.000 0.694 32 C N 3.747 122.872 119.300 -0.291 0.000 2.168 32 C HA 0.577 5.039 4.460 0.003 0.000 0.333 32 C C 2.162 177.108 174.990 -0.073 0.000 1.106 32 C CA 0.353 59.236 59.018 -0.225 0.000 1.574 32 C CB -0.480 26.909 27.740 -0.586 0.000 2.055 32 C HN 0.472 nan 8.230 nan 0.000 0.473 33 G N 6.468 115.287 108.800 0.032 0.000 2.491 33 G HA2 -0.161 3.801 3.960 0.003 0.000 0.218 33 G HA3 -0.161 3.801 3.960 0.003 0.000 0.218 33 G C -0.656 174.259 174.900 0.024 0.000 1.180 33 G CA 1.307 46.427 45.100 0.034 0.000 0.774 33 G HN 0.623 nan 8.290 nan 0.000 0.562 34 P HA -0.014 nan 4.420 nan 0.000 0.218 34 P C 1.884 179.207 177.300 0.039 0.000 1.149 34 P CA 0.892 64.019 63.100 0.046 0.000 0.817 34 P CB -0.118 31.617 31.700 0.057 0.000 0.785 35 C N -0.186 119.098 119.300 -0.027 0.000 2.413 35 C HA -0.145 4.317 4.460 0.003 0.000 0.277 35 C C 2.487 177.465 174.990 -0.019 0.000 1.228 35 C CA 1.081 60.059 59.018 -0.067 0.000 1.731 35 C CB -1.441 26.185 27.740 -0.190 0.000 2.042 35 C HN 0.274 nan 8.230 nan 0.000 0.468 36 K N -0.248 120.141 120.400 -0.018 0.000 2.147 36 K HA -0.114 4.208 4.320 0.003 0.000 0.205 36 K C 1.874 178.510 176.600 0.060 0.000 1.049 36 K CA 1.360 57.657 56.287 0.016 0.000 0.936 36 K CB -0.187 32.318 32.500 0.008 0.000 0.722 36 K HN 0.374 nan 8.250 nan 0.000 0.446 37 M N 0.117 119.757 119.600 0.067 0.000 2.514 37 M HA 0.083 4.565 4.480 0.003 0.000 0.258 37 M C 1.598 177.975 176.300 0.129 0.000 1.119 37 M CA 0.795 56.147 55.300 0.086 0.000 1.111 37 M CB 0.383 33.024 32.600 0.068 0.000 1.390 37 M HN 0.072 nan 8.290 nan 0.000 0.475 38 I N -0.690 119.976 120.570 0.159 0.000 3.578 38 I HA -0.120 4.052 4.170 0.003 0.000 0.295 38 I C 1.933 178.235 176.117 0.309 0.000 1.280 38 I CA 0.526 61.979 61.300 0.256 0.000 1.347 38 I CB -0.130 38.057 38.000 0.312 0.000 1.051 38 I HN 0.208 nan 8.210 nan 0.000 0.460 39 K N 1.447 121.984 120.400 0.229 0.000 2.026 39 K HA -0.140 4.182 4.320 0.003 0.000 0.208 39 K C -0.700 176.122 176.600 0.370 0.000 1.048 39 K CA 1.694 58.137 56.287 0.260 0.000 0.929 39 K CB -0.799 31.821 32.500 0.199 0.000 0.713 39 K HN 0.242 nan 8.250 nan 0.000 0.439 40 P HA -0.152 nan 4.420 nan 0.000 0.217 40 P C 0.989 178.450 177.300 0.268 0.000 1.150 40 P CA 0.966 64.229 63.100 0.271 0.000 0.832 40 P CB -0.042 31.762 31.700 0.173 0.000 0.787 41 F N -0.764 119.277 119.950 0.152 0.000 2.134 41 F HA -0.180 4.350 4.527 0.005 0.000 0.299 41 F C 2.063 177.936 175.800 0.122 0.000 1.097 41 F CA 1.198 59.270 58.000 0.120 0.000 1.264 41 F CB -0.961 38.109 39.000 0.117 0.000 1.001 41 F HN -0.202 nan 8.300 nan 0.000 0.479 42 F N 0.672 120.626 119.950 0.007 0.000 2.095 42 F HA -0.276 4.252 4.527 0.003 0.000 0.298 42 F C 2.841 178.448 175.800 -0.322 0.000 1.104 42 F CA 2.277 60.190 58.000 -0.144 0.000 1.232 42 F CB -0.881 38.122 39.000 0.006 0.000 0.987 42 F HN 0.050 nan 8.300 nan 0.000 0.475 43 H N -0.684 118.330 119.070 -0.092 0.000 2.319 43 H HA -0.147 4.411 4.556 0.003 0.000 0.299 43 H C 2.642 177.767 175.328 -0.338 0.000 1.092 43 H CA 1.837 57.767 56.048 -0.196 0.000 1.302 43 H CB -0.848 28.889 29.762 -0.042 0.000 1.373 43 H HN 0.379 nan 8.280 nan 0.000 0.497 44 S N 0.717 116.311 115.700 -0.178 0.000 2.383 44 S HA -0.112 4.360 4.470 0.003 0.000 0.229 44 S C 2.351 176.706 174.600 -0.408 0.000 1.030 44 S CA 0.924 58.981 58.200 -0.239 0.000 1.002 44 S CB -0.739 62.368 63.200 -0.154 0.000 0.829 44 S HN 0.300 nan 8.310 nan 0.000 0.467 45 L N 2.064 122.896 121.223 -0.652 0.000 2.093 45 L HA -0.072 4.270 4.340 0.003 0.000 0.208 45 L C 3.135 179.483 176.870 -0.871 0.000 1.085 45 L CA 1.436 55.904 54.840 -0.620 0.000 0.755 45 L CB -0.786 40.863 42.059 -0.683 0.000 0.904 45 L HN 0.623 nan 8.230 nan 0.000 0.435 46 S N -0.903 113.990 115.700 -1.346 0.000 2.423 46 S HA -0.161 4.311 4.470 0.003 0.000 0.231 46 S C 1.647 176.002 174.600 -0.408 0.000 1.014 46 S CA 0.909 58.411 58.200 -1.164 0.000 0.965 46 S CB -0.200 62.453 63.200 -0.910 0.000 0.785 46 S HN 0.480 nan 8.310 nan 0.000 0.495 47 E N 1.407 121.414 120.200 -0.322 0.000 2.076 47 E HA -0.025 4.327 4.350 0.003 0.000 0.190 47 E C 2.123 178.623 176.600 -0.167 0.000 0.979 47 E CA 0.882 57.175 56.400 -0.178 0.000 0.807 47 E CB -0.108 29.507 29.700 -0.142 0.000 0.761 47 E HN 0.624 nan 8.360 nan 0.000 0.454 48 K N 0.416 120.684 120.400 -0.220 0.000 2.001 48 K HA -0.103 4.219 4.320 0.003 0.000 0.208 48 K C 0.115 176.529 176.600 -0.310 0.000 1.048 48 K CA 1.048 57.163 56.287 -0.286 0.000 0.932 48 K CB 0.053 32.330 32.500 -0.372 0.000 0.715 48 K HN 0.061 nan 8.250 nan 0.000 0.437 49 Y N 1.547 121.799 120.300 -0.079 0.000 2.888 49 Y HA 0.109 4.661 4.550 0.003 0.000 0.341 49 Y C 1.108 177.056 175.900 0.080 0.000 1.241 49 Y CA -0.531 57.596 58.100 0.045 0.000 1.440 49 Y CB 0.752 39.316 38.460 0.173 0.000 1.517 49 Y HN 0.177 nan 8.280 nan 0.000 0.518 50 S N -0.844 114.916 115.700 0.101 0.000 2.442 50 S HA -0.245 4.227 4.470 0.003 0.000 0.236 50 S C 1.346 176.010 174.600 0.106 0.000 1.007 50 S CA 1.340 59.588 58.200 0.079 0.000 0.965 50 S CB -0.622 62.590 63.200 0.021 0.000 0.773 50 S HN 0.846 nan 8.310 nan 0.000 0.504 51 N N 0.382 119.159 118.700 0.129 0.000 2.521 51 N HA 0.113 4.855 4.740 0.003 0.000 0.188 51 N C -0.135 175.439 175.510 0.106 0.000 1.146 51 N CA 0.076 53.192 53.050 0.110 0.000 0.893 51 N CB 0.080 38.633 38.487 0.110 0.000 0.975 51 N HN 0.247 nan 8.380 nan 0.000 0.451 52 V N 1.105 121.112 119.914 0.156 0.000 2.823 52 V HA 0.357 4.479 4.120 0.003 0.000 0.312 52 V C -0.377 175.736 176.094 0.032 0.000 1.072 52 V CA -0.984 61.337 62.300 0.035 0.000 0.937 52 V CB 2.267 34.067 31.823 -0.037 0.000 1.013 52 V HN 0.128 nan 8.190 nan 0.000 0.430 53 I N 3.474 123.966 120.570 -0.131 0.000 2.359 53 I HA 0.451 4.623 4.170 0.003 0.000 0.294 53 I C -0.965 174.997 176.117 -0.258 0.000 0.987 53 I CA -0.044 61.217 61.300 -0.064 0.000 1.225 53 I CB 1.246 39.208 38.000 -0.063 0.000 1.366 53 I HN 0.425 nan 8.210 nan 0.000 0.466 54 F N 6.430 126.339 119.950 -0.068 0.000 2.467 54 F HA 0.552 5.081 4.527 0.003 0.000 0.336 54 F C -0.025 175.799 175.800 0.040 0.000 1.123 54 F CA -0.569 57.387 58.000 -0.073 0.000 0.964 54 F CB 1.438 40.222 39.000 -0.360 0.000 1.136 54 F HN 0.113 nan 8.300 nan 0.000 0.447 55 L N 2.390 123.763 121.223 0.250 0.000 2.346 55 L HA 0.608 4.950 4.340 0.003 0.000 0.274 55 L C -0.554 176.388 176.870 0.121 0.000 1.007 55 L CA -0.868 54.058 54.840 0.142 0.000 0.818 55 L CB 2.323 44.398 42.059 0.028 0.000 1.284 55 L HN 0.564 nan 8.230 nan 0.000 0.424 56 E N 1.930 122.140 120.200 0.017 0.000 2.171 56 E HA 0.594 4.946 4.350 0.003 0.000 0.271 56 E C -1.784 174.704 176.600 -0.188 0.000 0.916 56 E CA -0.641 55.677 56.400 -0.136 0.000 0.774 56 E CB 2.173 31.822 29.700 -0.084 0.000 1.128 56 E HN 0.364 nan 8.360 nan 0.000 0.403 57 V N 4.982 124.700 119.914 -0.327 0.000 2.409 57 V HA 0.164 4.286 4.120 0.003 0.000 0.290 57 V C -0.520 175.447 176.094 -0.212 0.000 1.017 57 V CA -0.911 61.208 62.300 -0.302 0.000 0.841 57 V CB 1.566 33.069 31.823 -0.533 0.000 1.003 57 V HN 0.772 nan 8.190 nan 0.000 0.426 58 D N 3.702 124.023 120.400 -0.131 0.000 2.295 58 D HA 0.133 4.775 4.640 0.003 0.000 0.248 58 D C 1.258 177.523 176.300 -0.059 0.000 1.154 58 D CA -0.226 53.712 54.000 -0.103 0.000 0.857 58 D CB 2.293 43.044 40.800 -0.082 0.000 1.117 58 D HN 0.448 nan 8.370 nan 0.000 0.468 59 V N 1.882 121.770 119.914 -0.042 0.000 2.594 59 V HA -0.184 3.938 4.120 0.003 0.000 0.253 59 V C 1.081 177.181 176.094 0.009 0.000 1.069 59 V CA 1.459 63.760 62.300 0.003 0.000 1.082 59 V CB -0.312 31.514 31.823 0.005 0.000 0.680 59 V HN 0.356 nan 8.190 nan 0.000 0.469 60 D N -0.348 120.058 120.400 0.010 0.000 2.271 60 D HA 0.068 4.710 4.640 0.003 0.000 0.206 60 D C 0.890 177.197 176.300 0.013 0.000 0.967 60 D CA 0.611 54.631 54.000 0.034 0.000 0.867 60 D CB -0.245 40.596 40.800 0.068 0.000 0.960 60 D HN 0.489 nan 8.370 nan 0.000 0.509 64 D N 1.421 121.802 120.400 -0.032 0.000 2.097 64 D HA -0.106 4.536 4.640 0.003 0.000 0.195 64 D C 1.732 177.997 176.300 -0.059 0.000 0.989 64 D CA 1.420 55.399 54.000 -0.035 0.000 0.827 64 D CB -0.529 40.257 40.800 -0.022 0.000 0.966 64 D HN 0.144 nan 8.370 nan 0.000 0.456 65 V N 1.476 121.334 119.914 -0.092 0.000 2.343 65 V HA -0.203 3.919 4.120 0.003 0.000 0.247 65 V C 2.877 178.895 176.094 -0.127 0.000 1.051 65 V CA 1.935 64.130 62.300 -0.175 0.000 1.036 65 V CB -1.089 30.529 31.823 -0.342 0.000 0.654 65 V HN 0.397 nan 8.190 nan 0.000 0.451 66 A N -0.718 122.053 122.820 -0.081 0.000 1.908 66 A HA -0.258 4.064 4.320 0.003 0.000 0.218 66 A C 2.557 180.040 177.584 -0.168 0.000 1.181 66 A CA 2.394 54.349 52.037 -0.136 0.000 0.627 66 A CB -0.831 18.128 19.000 -0.067 0.000 0.818 66 A HN 0.470 nan 8.150 nan 0.000 0.445 67 S N -0.001 115.639 115.700 -0.099 0.000 2.348 67 S HA -0.135 4.337 4.470 0.003 0.000 0.221 67 S C 1.216 175.774 174.600 -0.070 0.000 1.033 67 S CA 1.108 59.262 58.200 -0.077 0.000 1.010 67 S CB -0.581 62.592 63.200 -0.046 0.000 0.891 67 S HN 0.796 nan 8.310 nan 0.000 0.442 71 V N 1.563 121.293 119.914 -0.306 0.000 2.555 71 V HA 0.102 4.224 4.120 0.003 0.000 0.286 71 V C 1.028 177.015 176.094 -0.179 0.000 1.044 71 V CA 0.606 62.697 62.300 -0.348 0.000 1.026 71 V CB 1.343 32.828 31.823 -0.563 0.000 0.981 71 V HN 0.321 nan 8.190 nan 0.000 0.480 72 K N 2.031 122.357 120.400 -0.124 0.000 2.474 72 K HA 0.307 4.629 4.320 0.003 0.000 0.204 72 K C -0.131 176.459 176.600 -0.017 0.000 1.220 72 K CA 0.114 56.368 56.287 -0.054 0.000 0.966 72 K CB 0.840 33.318 32.500 -0.037 0.000 1.049 72 K HN 0.703 nan 8.250 nan 0.000 0.554 73 C N 0.789 120.065 119.300 -0.041 0.000 2.971 73 C HA 0.629 5.091 4.460 0.003 0.000 0.310 73 C C -0.932 174.024 174.990 -0.057 0.000 1.285 73 C CA -1.192 57.823 59.018 -0.005 0.000 1.593 73 C CB 1.552 29.294 27.740 0.004 0.000 2.076 73 C HN 0.159 nan 8.230 nan 0.000 0.472 74 M N 3.008 122.582 119.600 -0.043 0.000 2.263 74 M HA 0.446 4.928 4.480 0.003 0.000 0.295 74 M C -2.702 173.524 176.300 -0.123 0.000 1.028 74 M CA -2.008 53.195 55.300 -0.161 0.000 0.921 74 M CB 1.754 34.169 32.600 -0.309 0.000 1.601 74 M HN 0.449 nan 8.290 nan 0.000 0.440 75 P HA 0.366 nan 4.420 nan 0.000 0.279 75 P C -0.773 176.278 177.300 -0.415 0.000 1.252 75 P CA -0.168 62.711 63.100 -0.369 0.000 0.811 75 P CB 0.928 32.333 31.700 -0.492 0.000 1.035 76 T N 1.836 116.094 114.554 -0.494 0.000 2.829 76 T HA 0.532 4.884 4.350 0.003 0.000 0.280 76 T C -0.659 173.642 174.700 -0.666 0.000 0.999 76 T CA -0.029 61.813 62.100 -0.431 0.000 0.983 76 T CB 0.230 68.951 68.868 -0.244 0.000 0.968 76 T HN 0.110 nan 8.240 nan 0.000 0.446 77 F N 2.490 122.236 119.950 -0.340 0.000 2.402 77 F HA 0.440 4.968 4.527 0.003 0.000 0.355 77 F C 0.787 176.384 175.800 -0.338 0.000 1.123 77 F CA -0.897 56.845 58.000 -0.430 0.000 1.021 77 F CB 1.239 39.868 39.000 -0.619 0.000 1.160 77 F HN 0.314 nan 8.300 nan 0.000 0.451 78 Q N 2.873 122.612 119.800 -0.101 0.000 2.306 78 Q HA 0.611 4.953 4.340 0.003 0.000 0.265 78 Q C -1.485 174.304 176.000 -0.351 0.000 1.022 78 Q CA -0.884 54.884 55.803 -0.057 0.000 0.853 78 Q CB 2.534 31.382 28.738 0.185 0.000 1.327 78 Q HN 0.469 nan 8.270 nan 0.000 0.449 79 F N 1.407 121.213 119.950 -0.241 0.000 2.507 79 F HA 0.545 5.074 4.527 0.003 0.000 0.325 79 F C -0.719 174.834 175.800 -0.413 0.000 1.116 79 F CA -0.630 57.274 58.000 -0.160 0.000 0.930 79 F CB 1.034 39.992 39.000 -0.070 0.000 1.146 79 F HN 0.370 nan 8.300 nan 0.000 0.447 80 F N 1.399 121.423 119.950 0.123 0.000 2.563 80 F HA 0.641 5.170 4.527 0.003 0.000 0.316 80 F C -0.416 175.399 175.800 0.025 0.000 1.076 80 F CA -1.120 56.916 58.000 0.059 0.000 0.921 80 F CB 2.338 41.338 39.000 0.000 0.000 1.209 80 F HN 0.182 nan 8.300 nan 0.000 0.462 81 K N 1.577 122.094 120.400 0.196 0.000 2.565 81 K HA 0.341 4.663 4.320 0.003 0.000 0.249 81 K C -0.886 175.768 176.600 0.089 0.000 0.958 81 K CA -0.886 55.463 56.287 0.103 0.000 0.806 81 K CB 1.664 34.203 32.500 0.065 0.000 1.194 81 K HN 0.597 nan 8.250 nan 0.000 0.434 82 K N 1.260 121.692 120.400 0.052 0.000 3.096 82 K HA -0.262 4.060 4.320 0.003 0.000 0.266 82 K C 0.551 177.174 176.600 0.039 0.000 1.043 82 K CA 0.690 56.995 56.287 0.030 0.000 0.758 82 K CB -1.449 31.068 32.500 0.027 0.000 1.260 82 K HN 1.208 nan 8.250 nan 0.000 0.481 83 G N -0.718 108.104 108.800 0.037 0.000 2.245 83 G HA2 -0.327 3.635 3.960 0.003 0.000 0.264 83 G HA3 -0.327 3.635 3.960 0.003 0.000 0.264 83 G C -0.113 174.893 174.900 0.176 0.000 0.985 83 G CA 0.622 45.741 45.100 0.032 0.000 0.625 83 G HN 0.303 nan 8.290 nan 0.000 0.536 84 Q N 0.316 120.244 119.800 0.213 0.000 2.241 84 Q HA 0.490 4.832 4.340 0.003 0.000 0.254 84 Q C 0.120 176.267 176.000 0.245 0.000 0.917 84 Q CA -0.580 55.352 55.803 0.215 0.000 0.919 84 Q CB 1.694 30.498 28.738 0.109 0.000 1.237 84 Q HN 0.471 nan 8.270 nan 0.000 0.434 85 K N 1.460 121.939 120.400 0.132 0.000 2.383 85 K HA 0.128 4.450 4.320 0.003 0.000 0.286 85 K C 0.672 177.194 176.600 -0.131 0.000 1.051 85 K CA -0.016 56.105 56.287 -0.277 0.000 0.974 85 K CB 0.334 32.651 32.500 -0.304 0.000 0.968 85 K HN 0.506 nan 8.250 nan 0.000 0.475 86 V N 0.822 120.659 119.914 -0.129 0.000 3.528 86 V HA 0.484 4.606 4.120 0.003 0.000 0.294 86 V C 0.421 176.492 176.094 -0.038 0.000 1.404 86 V CA 0.307 62.581 62.300 -0.043 0.000 1.065 86 V CB 0.223 32.042 31.823 -0.006 0.000 0.904 86 V HN 0.717 nan 8.190 nan 0.000 0.435 87 G N -0.302 108.493 108.800 -0.009 0.000 2.579 87 G HA2 0.603 4.565 3.960 0.003 0.000 0.292 87 G HA3 0.603 4.565 3.960 0.003 0.000 0.292 87 G C -1.908 173.136 174.900 0.240 0.000 1.484 87 G CA -0.278 44.853 45.100 0.052 0.000 0.813 87 G HN 0.331 nan 8.290 nan 0.000 0.515 88 E N -0.654 119.704 120.200 0.264 0.000 2.381 88 E HA 0.622 4.974 4.350 0.003 0.000 0.286 88 E C -1.666 175.157 176.600 0.370 0.000 0.960 88 E CA -0.896 55.676 56.400 0.286 0.000 0.793 88 E CB 1.994 31.758 29.700 0.105 0.000 1.225 88 E HN 0.930 nan 8.360 nan 0.000 0.420 89 F N 0.639 120.760 119.950 0.284 0.000 2.713 89 F HA 0.736 5.265 4.527 0.003 0.000 0.311 89 F C -1.154 174.778 175.800 0.222 0.000 1.141 89 F CA -0.771 57.354 58.000 0.207 0.000 0.939 89 F CB 1.076 40.192 39.000 0.194 0.000 1.325 89 F HN 0.306 nan 8.300 nan 0.000 0.453 90 S N 0.398 116.269 115.700 0.286 0.000 2.648 90 S HA 0.976 5.448 4.470 0.003 0.000 0.305 90 S C -0.208 174.611 174.600 0.364 0.000 1.094 90 S CA -0.462 57.832 58.200 0.158 0.000 0.983 90 S CB 1.139 64.374 63.200 0.059 0.000 1.101 90 S HN 2.587 nan 8.310 nan 0.000 0.514 91 G N -0.407 108.542 108.800 0.248 0.000 2.650 91 G HA2 0.426 4.388 3.960 0.003 0.000 0.686 91 G HA3 0.426 4.388 3.960 0.003 0.000 0.686 91 G C -0.057 175.096 174.900 0.422 0.000 1.205 91 G CA -0.508 44.759 45.100 0.280 0.000 0.781 91 G HN 1.819 nan 8.290 nan 0.000 0.648 92 A N 1.125 124.128 122.820 0.304 0.000 3.077 92 A HA 0.480 4.802 4.320 0.003 0.000 0.255 92 A C 0.758 178.497 177.584 0.258 0.000 1.728 92 A CA 0.228 52.465 52.037 0.334 0.000 1.383 92 A CB -0.390 18.736 19.000 0.210 0.000 1.097 92 A HN 0.967 nan 8.150 nan 0.000 0.634 93 N N 1.087 119.977 118.700 0.316 0.000 2.500 93 N HA 0.150 4.892 4.740 0.003 0.000 0.236 93 N C 0.778 176.354 175.510 0.111 0.000 1.022 93 N CA -0.133 53.011 53.050 0.157 0.000 0.935 93 N CB 0.659 39.210 38.487 0.107 0.000 1.147 93 N HN 0.459 nan 8.380 nan 0.000 0.512 94 K N 2.184 122.565 120.400 -0.030 0.000 2.009 94 K HA -0.208 4.114 4.320 0.003 0.000 0.210 94 K C 1.322 177.897 176.600 -0.041 0.000 1.049 94 K CA 1.441 57.606 56.287 -0.203 0.000 0.929 94 K CB 0.100 32.110 32.500 -0.817 0.000 0.714 94 K HN 0.602 nan 8.250 nan 0.000 0.440 95 E N 1.335 121.488 120.200 -0.079 0.000 2.058 95 E HA -0.252 4.099 4.350 0.003 0.000 0.194 95 E C 2.121 178.717 176.600 -0.007 0.000 0.997 95 E CA 1.450 57.839 56.400 -0.019 0.000 0.801 95 E CB 0.091 29.764 29.700 -0.046 0.000 0.746 95 E HN 0.169 nan 8.360 nan 0.000 0.450 96 K N 0.235 120.592 120.400 -0.072 0.000 2.057 96 K HA -0.193 4.129 4.320 0.003 0.000 0.207 96 K C 2.303 178.833 176.600 -0.116 0.000 1.049 96 K CA 1.167 57.328 56.287 -0.210 0.000 0.931 96 K CB -0.205 32.021 32.500 -0.458 0.000 0.714 96 K HN 0.141 nan 8.250 nan 0.000 0.440 97 L N 2.095 123.397 121.223 0.132 0.000 1.989 97 L HA -0.210 4.132 4.340 0.003 0.000 0.211 97 L C 2.233 179.251 176.870 0.247 0.000 1.071 97 L CA 2.110 57.163 54.840 0.355 0.000 0.749 97 L CB -0.724 41.481 42.059 0.244 0.000 0.890 97 L HN 0.325 nan 8.230 nan 0.000 0.431 98 E N -0.820 119.519 120.200 0.232 0.000 2.051 98 E HA -0.226 4.126 4.350 0.003 0.000 0.192 98 E C 2.120 178.756 176.600 0.059 0.000 0.991 98 E CA 1.243 57.745 56.400 0.169 0.000 0.799 98 E CB -0.259 29.617 29.700 0.294 0.000 0.748 98 E HN 0.604 nan 8.360 nan 0.000 0.449 99 A N 0.193 123.035 122.820 0.036 0.000 1.917 99 A HA -0.223 4.099 4.320 0.003 0.000 0.219 99 A C 2.405 179.943 177.584 -0.077 0.000 1.182 99 A CA 2.246 54.270 52.037 -0.021 0.000 0.633 99 A CB -1.124 17.847 19.000 -0.049 0.000 0.819 99 A HN 0.377 nan 8.150 nan 0.000 0.448 100 T N 0.275 114.765 114.554 -0.107 0.000 2.746 100 T HA -0.096 4.256 4.350 0.003 0.000 0.267 100 T C 1.789 176.336 174.700 -0.254 0.000 1.039 100 T CA 1.459 63.411 62.100 -0.247 0.000 1.142 100 T CB -0.423 68.220 68.868 -0.375 0.000 0.866 100 T HN 0.439 nan 8.240 nan 0.000 0.444 101 I N 1.595 122.098 120.570 -0.111 0.000 2.163 101 I HA -0.213 3.959 4.170 0.003 0.000 0.243 101 I C 2.494 178.518 176.117 -0.156 0.000 1.085 101 I CA 1.083 62.312 61.300 -0.119 0.000 1.347 101 I CB -0.367 37.501 38.000 -0.220 0.000 1.044 101 I HN 0.226 nan 8.210 nan 0.000 0.408 102 N N 0.283 118.910 118.700 -0.122 0.000 2.244 102 N HA -0.186 4.556 4.740 0.003 0.000 0.183 102 N C 1.817 177.298 175.510 -0.048 0.000 1.016 102 N CA 0.910 53.931 53.050 -0.048 0.000 0.866 102 N CB -0.214 38.284 38.487 0.019 0.000 0.980 102 N HN 0.366 nan 8.380 nan 0.000 0.430 103 E N 0.980 121.132 120.200 -0.080 0.000 2.150 103 E HA -0.065 4.287 4.350 0.003 0.000 0.193 103 E C 1.705 178.258 176.600 -0.079 0.000 0.985 103 E CA 0.665 57.016 56.400 -0.083 0.000 0.814 103 E CB 0.157 29.789 29.700 -0.113 0.000 0.752 103 E HN 0.357 nan 8.360 nan 0.000 0.466 104 L N -0.241 120.923 121.223 -0.097 0.000 2.515 104 L HA 0.124 4.466 4.340 0.003 0.000 0.223 104 L C 1.409 178.258 176.870 -0.034 0.000 1.079 104 L CA -0.237 54.559 54.840 -0.073 0.000 0.857 104 L CB 0.653 42.651 42.059 -0.101 0.000 1.050 104 L HN -0.107 nan 8.230 nan 0.000 0.476 105 V N 0.000 119.893 119.914 -0.035 0.000 2.409 105 V HA 0.000 4.122 4.120 0.003 0.000 0.244 105 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 105 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556