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 2nml_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHTILLVQPT KRPEGRTYAD YESVNECMEG VCKMYEEHLK RMNPNSPSIT DATA SEQUENCE YDISQLFDFI DDLADLSCLV YRADTQTYQP YNKDWIKEKI YVLLRRQAQQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.776 174.600 0.293 0.000 1.055 2 S CA 0.000 58.339 58.200 0.232 0.000 1.107 2 S CB 0.000 63.341 63.200 0.234 0.000 0.593 3 H N 2.525 121.710 119.070 0.192 0.000 3.192 3 H HA 0.324 4.880 4.556 -0.000 0.000 0.295 3 H C -0.121 175.423 175.328 0.361 0.000 0.943 3 H CA 1.636 57.825 56.048 0.236 0.000 1.416 3 H CB 0.279 30.149 29.762 0.180 0.000 1.434 3 H HN 0.448 nan 8.280 nan 0.000 0.565 4 T N 7.116 121.711 114.554 0.068 0.000 2.848 4 T HA 0.454 4.804 4.350 0.000 0.000 0.285 4 T C 0.030 174.735 174.700 0.009 0.000 0.995 4 T CA -0.681 61.484 62.100 0.109 0.000 0.970 4 T CB 0.797 69.807 68.868 0.238 0.000 0.976 4 T HN 0.484 nan 8.240 nan 0.000 0.441 5 I N 3.387 123.946 120.570 -0.019 0.000 2.378 5 I HA 0.436 4.606 4.170 0.000 0.000 0.291 5 I C -0.834 175.350 176.117 0.113 0.000 0.992 5 I CA -0.978 60.311 61.300 -0.018 0.000 1.154 5 I CB 1.640 39.513 38.000 -0.210 0.000 1.315 5 I HN 0.316 nan 8.210 nan 0.000 0.448 6 L N 8.110 129.466 121.223 0.223 0.000 2.282 6 L HA 0.550 4.890 4.340 0.000 0.000 0.288 6 L C -1.019 175.966 176.870 0.193 0.000 1.033 6 L CA -0.100 54.877 54.840 0.228 0.000 0.807 6 L CB 0.997 43.256 42.059 0.332 0.000 1.209 6 L HN 0.439 nan 8.230 nan 0.000 0.423 7 L N 6.250 127.552 121.223 0.131 0.000 2.305 7 L HA 0.678 5.018 4.340 0.000 0.000 0.284 7 L C -0.964 175.960 176.870 0.091 0.000 1.013 7 L CA -0.826 54.081 54.840 0.112 0.000 0.819 7 L CB 1.750 43.840 42.059 0.052 0.000 1.227 7 L HN 0.319 nan 8.230 nan 0.000 0.417 8 V N 3.010 122.979 119.914 0.092 0.000 2.588 8 V HA 0.395 4.515 4.120 0.000 0.000 0.304 8 V C -0.538 175.577 176.094 0.035 0.000 1.042 8 V CA -0.565 61.769 62.300 0.057 0.000 0.877 8 V CB 1.988 33.854 31.823 0.072 0.000 0.996 8 V HN 0.790 nan 8.190 nan 0.000 0.425 9 Q N 5.128 124.931 119.800 0.004 0.000 2.490 9 Q HA 0.374 4.714 4.340 0.000 0.000 0.255 9 Q C -2.265 173.713 176.000 -0.036 0.000 0.997 9 Q CA -1.739 54.060 55.803 -0.006 0.000 0.709 9 Q CB 2.832 31.565 28.738 -0.008 0.000 1.255 9 Q HN 0.433 nan 8.270 nan 0.000 0.486 10 P HA -0.158 nan 4.420 nan 0.000 0.214 10 P C 0.306 177.563 177.300 -0.071 0.000 1.163 10 P CA 1.551 64.612 63.100 -0.066 0.000 0.883 10 P CB 0.271 31.956 31.700 -0.025 0.000 0.788 11 T N -5.351 109.179 114.554 -0.040 0.000 2.742 11 T HA 0.360 4.710 4.350 0.000 0.000 0.282 11 T C 0.800 175.486 174.700 -0.024 0.000 1.025 11 T CA -0.895 61.184 62.100 -0.034 0.000 1.020 11 T CB 1.168 70.024 68.868 -0.020 0.000 1.317 11 T HN -0.233 nan 8.240 nan 0.000 0.538 12 K N 0.094 120.482 120.400 -0.020 0.000 2.442 12 K HA 0.055 4.375 4.320 0.000 0.000 0.198 12 K C 1.347 177.942 176.600 -0.009 0.000 1.042 12 K CA 0.565 56.843 56.287 -0.015 0.000 0.958 12 K CB -0.397 32.095 32.500 -0.013 0.000 0.766 12 K HN 0.673 nan 8.250 nan 0.000 0.474 13 R N 2.649 123.146 120.500 -0.006 0.000 2.404 13 R HA 0.033 4.373 4.340 0.000 0.000 0.315 13 R C -1.820 174.480 176.300 0.000 0.000 1.032 13 R CA -1.071 55.029 56.100 -0.001 0.000 0.992 13 R CB -0.908 29.393 30.300 0.002 0.000 0.959 13 R HN 0.042 nan 8.270 nan 0.000 0.428 14 P HA -0.189 nan 4.420 nan 0.000 0.218 14 P C 0.081 177.386 177.300 0.009 0.000 1.149 14 P CA 1.048 64.151 63.100 0.004 0.000 0.817 14 P CB 0.400 32.101 31.700 0.003 0.000 0.785 15 E N -0.018 120.187 120.200 0.009 0.000 2.409 15 E HA -0.020 4.330 4.350 0.000 0.000 0.198 15 E C 2.123 178.731 176.600 0.013 0.000 1.024 15 E CA 1.091 57.497 56.400 0.011 0.000 0.861 15 E CB -1.183 28.523 29.700 0.009 0.000 0.788 15 E HN 0.344 nan 8.360 nan 0.000 0.521 16 G N 0.320 109.127 108.800 0.012 0.000 2.985 16 G HA2 -0.083 3.877 3.960 0.000 0.000 0.209 16 G HA3 -0.083 3.877 3.960 0.000 0.000 0.209 16 G C 0.368 175.280 174.900 0.019 0.000 1.165 16 G CA -0.439 44.669 45.100 0.013 0.000 0.776 16 G HN 0.060 nan 8.290 nan 0.000 0.541 17 R N 0.571 121.086 120.500 0.024 0.000 2.522 17 R HA 0.405 4.745 4.340 0.000 0.000 0.284 17 R C -0.199 176.133 176.300 0.055 0.000 1.032 17 R CA 0.448 56.572 56.100 0.039 0.000 1.049 17 R CB 0.583 30.907 30.300 0.041 0.000 0.956 17 R HN 0.129 nan 8.270 nan 0.000 0.422 18 T N 2.110 116.705 114.554 0.070 0.000 2.816 18 T HA 0.580 4.929 4.350 0.000 0.000 0.299 18 T C -1.831 172.949 174.700 0.133 0.000 1.230 18 T CA -0.724 61.409 62.100 0.055 0.000 1.007 18 T CB 1.021 69.882 68.868 -0.012 0.000 1.289 18 T HN 0.536 nan 8.240 nan 0.000 0.508 19 Y N -0.436 119.874 120.300 0.016 0.000 2.644 19 Y HA 0.908 5.458 4.550 0.000 0.000 0.338 19 Y C -1.071 174.835 175.900 0.009 0.000 1.119 19 Y CA -1.228 56.883 58.100 0.019 0.000 1.060 19 Y CB 1.083 39.541 38.460 -0.004 0.000 1.294 19 Y HN 0.880 nan 8.280 nan 0.000 0.472 20 A N 1.539 124.469 122.820 0.183 0.000 2.594 20 A HA 0.691 5.011 4.320 0.000 0.000 0.295 20 A C -2.042 175.533 177.584 -0.016 0.000 1.071 20 A CA -0.417 51.609 52.037 -0.019 0.000 0.685 20 A CB 1.543 20.516 19.000 -0.045 0.000 1.285 20 A HN 0.958 nan 8.150 nan 0.000 0.405 21 D N -0.604 119.630 120.400 -0.278 0.000 2.490 21 D HA 0.746 5.386 4.640 0.000 0.000 0.232 21 D C -1.266 174.709 176.300 -0.542 0.000 1.053 21 D CA -0.289 53.590 54.000 -0.202 0.000 0.914 21 D CB 0.983 41.833 40.800 0.083 0.000 1.431 21 D HN 0.386 nan 8.370 nan 0.000 0.483 22 Y N -1.118 119.271 120.300 0.150 0.000 2.615 22 Y HA 0.310 4.860 4.550 -0.000 0.000 0.341 22 Y C 1.279 177.317 175.900 0.230 0.000 1.089 22 Y CA -0.958 57.242 58.100 0.166 0.000 1.049 22 Y CB 1.663 40.198 38.460 0.124 0.000 1.296 22 Y HN 0.307 nan 8.280 nan 0.000 0.470 23 E N 0.528 120.932 120.200 0.339 0.000 2.274 23 E HA 0.019 4.369 4.350 0.000 0.000 0.194 23 E C -0.099 176.646 176.600 0.242 0.000 0.996 23 E CA 1.006 57.562 56.400 0.260 0.000 0.840 23 E CB 0.299 30.101 29.700 0.170 0.000 0.772 23 E HN 0.533 nan 8.360 nan 0.000 0.491 24 S N -1.953 113.893 115.700 0.242 0.000 2.625 24 S HA 0.228 4.698 4.470 0.000 0.000 0.271 24 S C 0.705 175.401 174.600 0.161 0.000 1.161 24 S CA -0.874 57.438 58.200 0.186 0.000 0.820 24 S CB 1.615 64.894 63.200 0.133 0.000 1.137 24 S HN -0.152 nan 8.310 nan 0.000 0.470 25 V N 1.782 121.786 119.914 0.149 0.000 2.343 25 V HA -0.158 3.962 4.120 0.000 0.000 0.247 25 V C 2.378 178.491 176.094 0.032 0.000 1.051 25 V CA 2.125 64.506 62.300 0.135 0.000 1.036 25 V CB -1.098 30.836 31.823 0.185 0.000 0.654 25 V HN 0.849 nan 8.190 nan 0.000 0.451 26 N N 0.199 118.911 118.700 0.021 0.000 2.120 26 N HA -0.185 4.555 4.740 0.000 0.000 0.188 26 N C 1.848 177.330 175.510 -0.047 0.000 1.024 26 N CA 1.525 54.564 53.050 -0.017 0.000 0.852 26 N CB -0.225 38.262 38.487 0.001 0.000 1.003 26 N HN 0.613 nan 8.380 nan 0.000 0.424 27 E N -0.013 120.171 120.200 -0.027 0.000 2.150 27 E HA -0.106 4.244 4.350 0.000 0.000 0.193 27 E C 2.067 178.412 176.600 -0.425 0.000 0.985 27 E CA 0.547 56.910 56.400 -0.061 0.000 0.814 27 E CB -0.075 29.697 29.700 0.121 0.000 0.752 27 E HN 0.332 nan 8.360 nan 0.000 0.466 28 C N 0.664 119.644 119.300 -0.532 0.000 2.446 28 C HA -0.104 4.356 4.460 0.000 0.000 0.277 28 C C 2.475 177.187 174.990 -0.463 0.000 1.275 28 C CA 0.532 58.976 59.018 -0.957 0.000 1.727 28 C CB -0.537 27.022 27.740 -0.301 0.000 2.010 28 C HN 0.371 nan 8.230 nan 0.000 0.486 29 M N 0.878 120.355 119.600 -0.205 0.000 2.159 29 M HA -0.109 4.371 4.480 0.000 0.000 0.263 29 M C 2.067 178.323 176.300 -0.073 0.000 1.063 29 M CA 1.855 57.099 55.300 -0.094 0.000 1.110 29 M CB -1.830 30.728 32.600 -0.069 0.000 1.374 29 M HN 0.658 nan 8.290 nan 0.000 0.411 30 E N -0.001 120.140 120.200 -0.098 0.000 2.110 30 E HA -0.142 4.208 4.350 0.000 0.000 0.193 30 E C 2.069 178.655 176.600 -0.023 0.000 0.988 30 E CA 1.416 57.795 56.400 -0.034 0.000 0.804 30 E CB -0.246 29.441 29.700 -0.021 0.000 0.745 30 E HN 0.506 nan 8.360 nan 0.000 0.458 31 G N 0.622 109.341 108.800 -0.134 0.000 2.418 31 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 31 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 31 G C 1.648 176.586 174.900 0.065 0.000 1.158 31 G CA 0.932 46.022 45.100 -0.016 0.000 0.771 31 G HN 0.241 nan 8.290 nan 0.000 0.545 32 V N 0.466 120.400 119.914 0.033 0.000 2.343 32 V HA -0.204 3.916 4.120 0.000 0.000 0.247 32 V C 3.040 179.222 176.094 0.148 0.000 1.051 32 V CA 1.725 64.096 62.300 0.117 0.000 1.036 32 V CB -0.661 31.225 31.823 0.104 0.000 0.654 32 V HN 0.497 nan 8.190 nan 0.000 0.451 33 C N -0.127 119.246 119.300 0.121 0.000 2.429 33 C HA -0.137 4.323 4.460 0.000 0.000 0.277 33 C C 2.744 177.804 174.990 0.116 0.000 1.262 33 C CA 0.791 59.902 59.018 0.155 0.000 1.733 33 C CB -0.990 26.854 27.740 0.173 0.000 2.010 33 C HN 0.521 nan 8.230 nan 0.000 0.483 34 K N 0.321 120.777 120.400 0.095 0.000 2.148 34 K HA -0.151 4.169 4.320 0.000 0.000 0.204 34 K C 2.034 178.665 176.600 0.052 0.000 1.050 34 K CA 1.201 57.529 56.287 0.068 0.000 0.942 34 K CB -0.374 32.174 32.500 0.080 0.000 0.724 34 K HN 0.585 nan 8.250 nan 0.000 0.446 35 M N 0.067 119.726 119.600 0.099 0.000 2.117 35 M HA -0.223 4.257 4.480 0.000 0.000 0.262 35 M C 2.170 178.489 176.300 0.031 0.000 1.065 35 M CA 1.598 56.973 55.300 0.125 0.000 1.114 35 M CB -0.223 32.512 32.600 0.224 0.000 1.361 35 M HN 0.161 nan 8.290 nan 0.000 0.408 36 Y N 0.763 120.906 120.300 -0.261 0.000 2.200 36 Y HA -0.240 4.310 4.550 0.000 0.000 0.290 36 Y C 1.924 177.533 175.900 -0.485 0.000 1.137 36 Y CA 1.926 59.562 58.100 -0.773 0.000 1.163 36 Y CB -0.019 37.971 38.460 -0.783 0.000 0.988 36 Y HN 0.336 nan 8.280 nan 0.000 0.518 37 E N -0.107 119.856 120.200 -0.395 0.000 2.110 37 E HA -0.265 4.085 4.350 0.000 0.000 0.193 37 E C 1.935 178.379 176.600 -0.261 0.000 0.988 37 E CA 1.262 57.440 56.400 -0.371 0.000 0.804 37 E CB -0.084 29.547 29.700 -0.115 0.000 0.745 37 E HN 0.421 nan 8.360 nan 0.000 0.458 38 E N 0.464 120.576 120.200 -0.147 0.000 2.106 38 E HA -0.227 4.123 4.350 0.000 0.000 0.192 38 E C 1.841 178.388 176.600 -0.087 0.000 0.984 38 E CA 1.485 57.839 56.400 -0.077 0.000 0.806 38 E CB -0.203 29.495 29.700 -0.004 0.000 0.750 38 E HN 0.340 nan 8.360 nan 0.000 0.458 39 H N 0.062 119.003 119.070 -0.215 0.000 2.321 39 H HA -0.009 4.547 4.556 0.000 0.000 0.300 39 H C 1.916 177.100 175.328 -0.240 0.000 1.087 39 H CA 2.068 58.007 56.048 -0.181 0.000 1.319 39 H CB -0.341 29.297 29.762 -0.208 0.000 1.379 39 H HN 0.214 nan 8.280 nan 0.000 0.501 40 L N 0.133 121.022 121.223 -0.556 0.000 2.083 40 L HA -0.164 4.176 4.340 0.000 0.000 0.209 40 L C 2.489 179.159 176.870 -0.334 0.000 1.083 40 L CA 1.548 56.062 54.840 -0.544 0.000 0.752 40 L CB -0.349 41.344 42.059 -0.610 0.000 0.899 40 L HN 0.321 nan 8.230 nan 0.000 0.433 41 K N -0.073 120.178 120.400 -0.248 0.000 2.057 41 K HA -0.155 4.165 4.320 0.000 0.000 0.207 41 K C 2.216 178.733 176.600 -0.138 0.000 1.049 41 K CA 1.198 57.392 56.287 -0.154 0.000 0.931 41 K CB -0.125 32.311 32.500 -0.106 0.000 0.714 41 K HN 0.298 nan 8.250 nan 0.000 0.440 42 R N 0.046 120.455 120.500 -0.151 0.000 2.115 42 R HA 0.038 4.378 4.340 0.000 0.000 0.230 42 R C 2.019 178.237 176.300 -0.137 0.000 1.111 42 R CA 0.965 56.998 56.100 -0.112 0.000 0.976 42 R CB -0.044 30.215 30.300 -0.068 0.000 0.870 42 R HN 0.140 nan 8.270 nan 0.000 0.445 43 M N 0.200 119.659 119.600 -0.235 0.000 2.595 43 M HA 0.037 4.517 4.480 0.000 0.000 0.248 43 M C 0.008 176.226 176.300 -0.137 0.000 1.119 43 M CA 0.885 56.064 55.300 -0.202 0.000 1.079 43 M CB -0.046 32.362 32.600 -0.319 0.000 1.472 43 M HN 0.048 nan 8.290 nan 0.000 0.501 44 N N 0.916 119.537 118.700 -0.133 0.000 2.703 44 N HA 0.172 4.912 4.740 0.000 0.000 0.283 44 N C -2.077 173.387 175.510 -0.076 0.000 1.851 44 N CA -0.690 52.305 53.050 -0.092 0.000 0.826 44 N CB 1.303 39.733 38.487 -0.096 0.000 1.239 44 N HN 0.088 nan 8.380 nan 0.000 0.495 45 P HA -0.152 nan 4.420 nan 0.000 0.218 45 P C 0.552 177.829 177.300 -0.038 0.000 1.146 45 P CA 1.417 64.488 63.100 -0.049 0.000 0.813 45 P CB 0.227 31.904 31.700 -0.039 0.000 0.778 46 N N -1.096 117.583 118.700 -0.034 0.000 2.251 46 N HA 0.039 4.779 4.740 0.000 0.000 0.217 46 N C -0.449 175.045 175.510 -0.028 0.000 1.124 46 N CA -0.131 52.903 53.050 -0.027 0.000 0.843 46 N CB 0.016 38.489 38.487 -0.022 0.000 1.024 46 N HN -0.112 nan 8.380 nan 0.000 0.501 47 S N 2.415 118.094 115.700 -0.035 0.000 2.498 47 S HA 0.316 4.786 4.470 0.000 0.000 0.324 47 S C -1.478 173.102 174.600 -0.034 0.000 1.071 47 S CA -0.848 57.332 58.200 -0.034 0.000 1.113 47 S CB 2.171 65.347 63.200 -0.039 0.000 0.976 47 S HN 0.209 nan 8.310 nan 0.000 0.462 48 P HA 0.102 nan 4.420 nan 0.000 0.236 48 P C -0.294 176.991 177.300 -0.024 0.000 1.177 48 P CA 0.149 63.234 63.100 -0.025 0.000 0.773 48 P CB 0.294 31.982 31.700 -0.020 0.000 0.878 49 S N 0.152 115.838 115.700 -0.025 0.000 2.640 49 S HA 0.566 5.036 4.470 0.000 0.000 0.320 49 S C 0.229 174.816 174.600 -0.022 0.000 1.097 49 S CA -0.469 57.718 58.200 -0.022 0.000 1.092 49 S CB 0.973 64.160 63.200 -0.022 0.000 0.988 49 S HN 0.143 nan 8.310 nan 0.000 0.470 50 I N 1.770 122.330 120.570 -0.016 0.000 2.359 50 I HA 0.876 5.046 4.170 0.000 0.000 0.294 50 I C 0.386 176.528 176.117 0.041 0.000 0.987 50 I CA -0.514 60.784 61.300 -0.003 0.000 1.225 50 I CB 1.053 nan 38.000 nan 0.000 1.366 50 I HN 0.606 nan 8.210 nan 0.000 0.466 51 T N 4.557 119.142 114.554 0.051 0.000 2.893 51 T HA 0.851 5.201 4.350 0.000 0.000 0.291 51 T C -1.039 173.741 174.700 0.132 0.000 1.028 51 T CA -0.191 61.919 62.100 0.016 0.000 0.995 51 T CB 1.065 69.910 68.868 -0.038 0.000 1.051 51 T HN 1.582 nan 8.240 nan 0.000 0.470 52 Y N 1.031 121.331 120.300 0.001 0.000 2.656 52 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 52 Y C -1.120 174.801 175.900 0.036 0.000 1.179 52 Y CA -1.559 56.572 58.100 0.050 0.000 1.050 52 Y CB 0.477 39.030 38.460 0.155 0.000 1.308 52 Y HN 0.624 nan 8.280 nan 0.000 0.456 53 D N 0.965 121.469 120.400 0.172 0.000 2.326 53 D HA 0.212 4.852 4.640 0.000 0.000 0.251 53 D C 0.695 177.054 176.300 0.099 0.000 1.023 53 D CA -0.704 53.319 54.000 0.037 0.000 0.966 53 D CB 1.592 42.400 40.800 0.014 0.000 1.156 53 D HN 0.662 nan 8.370 nan 0.000 0.494 54 I N 1.019 121.555 120.570 -0.057 0.000 2.264 54 I HA -0.266 3.904 4.170 0.000 0.000 0.248 54 I C 1.988 177.896 176.117 -0.348 0.000 1.111 54 I CA 2.175 63.353 61.300 -0.203 0.000 1.382 54 I CB -0.637 37.164 38.000 -0.332 0.000 1.060 54 I HN 0.564 nan 8.210 nan 0.000 0.418 55 S N -0.482 115.093 115.700 -0.208 0.000 2.399 55 S HA -0.251 4.219 4.470 0.000 0.000 0.231 55 S C 1.892 176.505 174.600 0.022 0.000 1.022 55 S CA 1.233 59.365 58.200 -0.113 0.000 0.983 55 S CB -0.742 62.443 63.200 -0.026 0.000 0.803 55 S HN 0.678 nan 8.310 nan 0.000 0.480 56 Q N 0.227 120.063 119.800 0.061 0.000 2.123 56 Q HA 0.081 4.421 4.340 0.000 0.000 0.199 56 Q C 2.218 178.166 176.000 -0.087 0.000 0.966 56 Q CA 1.206 57.069 55.803 0.100 0.000 0.845 56 Q CB -0.360 28.519 28.738 0.234 0.000 0.907 56 Q HN 0.538 nan 8.270 nan 0.000 0.439 57 L N -0.209 120.913 121.223 -0.169 0.000 2.093 57 L HA -0.106 4.234 4.340 0.000 0.000 0.208 57 L C 1.782 178.662 176.870 0.016 0.000 1.085 57 L CA 1.649 56.200 54.840 -0.481 0.000 0.755 57 L CB -0.444 41.549 42.059 -0.110 0.000 0.904 57 L HN 0.060 nan 8.230 nan 0.000 0.435 58 F N 0.489 120.393 119.950 -0.076 0.000 2.134 58 F HA -0.166 4.361 4.527 0.000 0.000 0.299 58 F C 2.416 178.193 175.800 -0.039 0.000 1.097 58 F CA 1.173 59.155 58.000 -0.031 0.000 1.264 58 F CB -1.100 37.902 39.000 0.005 0.000 1.001 58 F HN 0.230 nan 8.300 nan 0.000 0.479 59 D N -0.566 119.937 120.400 0.173 0.000 2.117 59 D HA -0.215 4.426 4.640 0.000 0.000 0.197 59 D C 2.218 178.553 176.300 0.058 0.000 0.987 59 D CA 0.989 55.048 54.000 0.098 0.000 0.829 59 D CB -0.720 40.143 40.800 0.104 0.000 0.961 59 D HN 0.249 nan 8.370 nan 0.000 0.460 60 F N 1.652 121.519 119.950 -0.138 0.000 2.095 60 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 60 F C 2.203 177.926 175.800 -0.128 0.000 1.104 60 F CA 1.112 59.008 58.000 -0.173 0.000 1.232 60 F CB -0.373 38.362 39.000 -0.440 0.000 0.987 60 F HN -0.149 nan 8.300 nan 0.000 0.475 61 I N 0.286 120.767 120.570 -0.149 0.000 2.226 61 I HA -0.302 3.868 4.170 0.000 0.000 0.245 61 I C 1.992 177.981 176.117 -0.214 0.000 1.100 61 I CA 1.522 62.693 61.300 -0.215 0.000 1.374 61 I CB -0.612 37.342 38.000 -0.076 0.000 1.057 61 I HN 0.116 nan 8.210 nan 0.000 0.413 62 D N 0.794 121.113 120.400 -0.135 0.000 2.178 62 D HA -0.175 4.465 4.640 0.000 0.000 0.201 62 D C 1.656 177.879 176.300 -0.129 0.000 0.980 62 D CA 1.195 55.131 54.000 -0.107 0.000 0.842 62 D CB -0.311 40.458 40.800 -0.051 0.000 0.948 62 D HN 0.360 nan 8.370 nan 0.000 0.472 63 D N 0.224 120.522 120.400 -0.171 0.000 2.269 63 D HA -0.015 4.625 4.640 0.000 0.000 0.208 63 D C 0.885 177.050 176.300 -0.224 0.000 0.963 63 D CA 0.101 53.999 54.000 -0.170 0.000 0.864 63 D CB 0.345 41.054 40.800 -0.151 0.000 0.936 63 D HN 0.241 nan 8.370 nan 0.000 0.505 64 L N 0.821 121.851 121.223 -0.321 0.000 2.485 64 L HA 0.050 4.390 4.340 0.000 0.000 0.275 64 L C 1.751 178.526 176.870 -0.158 0.000 1.207 64 L CA -0.508 54.162 54.840 -0.283 0.000 0.855 64 L CB 0.860 42.724 42.059 -0.324 0.000 1.114 64 L HN -0.094 nan 8.230 nan 0.000 0.485 65 A N 1.952 124.703 122.820 -0.115 0.000 1.933 65 A HA -0.109 4.211 4.320 0.000 0.000 0.218 65 A C 0.557 178.104 177.584 -0.061 0.000 1.175 65 A CA 1.456 53.449 52.037 -0.073 0.000 0.628 65 A CB -0.166 18.803 19.000 -0.052 0.000 0.814 65 A HN 0.802 nan 8.150 nan 0.000 0.444 66 D N -2.614 117.749 120.400 -0.061 0.000 2.886 66 D HA 0.528 5.168 4.640 0.000 0.000 0.216 66 D C -1.833 174.447 176.300 -0.034 0.000 1.256 66 D CA -0.272 53.703 54.000 -0.041 0.000 0.844 66 D CB 1.466 42.252 40.800 -0.024 0.000 1.669 66 D HN 0.086 nan 8.370 nan 0.000 0.513 67 L N 2.737 123.948 121.223 -0.022 0.000 2.562 67 L HA 0.762 5.102 4.340 0.000 0.000 0.266 67 L C -1.362 175.527 176.870 0.031 0.000 0.949 67 L CA 0.026 54.869 54.840 0.004 0.000 0.879 67 L CB 1.593 43.643 42.059 -0.015 0.000 1.278 67 L HN 0.548 nan 8.230 nan 0.000 0.404 68 S N 2.942 118.675 115.700 0.055 0.000 2.643 68 S HA 0.929 5.399 4.470 0.000 0.000 0.270 68 S C -0.722 173.935 174.600 0.094 0.000 1.166 68 S CA -0.297 57.945 58.200 0.070 0.000 0.815 68 S CB 1.327 64.544 63.200 0.029 0.000 1.139 68 S HN 1.409 nan 8.310 nan 0.000 0.472 69 C N 0.024 119.387 119.300 0.105 0.000 3.291 69 C HA 0.904 5.364 4.460 0.000 0.000 0.316 69 C C -1.654 173.376 174.990 0.066 0.000 1.391 69 C CA -0.989 58.099 59.018 0.116 0.000 1.394 69 C CB -0.008 27.854 27.740 0.202 0.000 1.744 69 C HN 0.979 nan 8.230 nan 0.000 0.461 70 L N 1.702 122.970 121.223 0.075 0.000 2.409 70 L HA 0.735 5.075 4.340 0.000 0.000 0.272 70 L C -0.678 176.339 176.870 0.246 0.000 0.980 70 L CA -0.440 54.452 54.840 0.087 0.000 0.826 70 L CB 1.957 44.018 42.059 0.004 0.000 1.268 70 L HN 0.675 nan 8.230 nan 0.000 0.407 71 V N 2.527 122.587 119.914 0.242 0.000 2.448 71 V HA 0.271 4.391 4.120 0.000 0.000 0.295 71 V C -0.574 175.606 176.094 0.143 0.000 1.025 71 V CA -0.753 61.708 62.300 0.268 0.000 0.859 71 V CB 1.592 33.581 31.823 0.276 0.000 0.988 71 V HN 0.513 nan 8.190 nan 0.000 0.431 72 Y N 5.886 126.143 120.300 -0.072 0.000 2.511 72 Y HA 0.324 4.875 4.550 0.000 0.000 0.332 72 Y C 0.496 176.274 175.900 -0.205 0.000 1.177 72 Y CA 0.151 57.966 58.100 -0.475 0.000 1.422 72 Y CB 0.371 38.574 38.460 -0.428 0.000 1.271 72 Y HN 0.487 nan 8.280 nan 0.000 0.550 73 R N 5.325 125.272 120.500 -0.922 0.000 2.337 73 R HA 0.375 4.715 4.340 0.000 0.000 0.319 73 R C 0.499 176.301 176.300 -0.830 0.000 0.954 73 R CA 0.008 55.752 56.100 -0.592 0.000 0.840 73 R CB 1.212 31.292 30.300 -0.367 0.000 1.164 73 R HN 0.908 nan 8.270 nan 0.000 0.472 74 A N 2.529 125.102 122.820 -0.413 0.000 1.972 74 A HA -0.170 4.150 4.320 0.000 0.000 0.219 74 A C 1.139 178.636 177.584 -0.145 0.000 1.169 74 A CA 1.584 53.520 52.037 -0.170 0.000 0.635 74 A CB -0.112 18.923 19.000 0.059 0.000 0.810 74 A HN 0.606 nan 8.150 nan 0.000 0.446 75 D N -0.640 119.674 120.400 -0.144 0.000 2.149 75 D HA -0.110 4.530 4.640 0.000 0.000 0.198 75 D C 2.035 178.269 176.300 -0.110 0.000 0.990 75 D CA 2.107 56.049 54.000 -0.097 0.000 0.839 75 D CB -0.111 40.641 40.800 -0.080 0.000 0.948 75 D HN 0.634 nan 8.370 nan 0.000 0.460 76 T N -3.937 110.510 114.554 -0.177 0.000 3.010 76 T HA 0.110 4.460 4.350 0.000 0.000 0.257 76 T C 0.507 175.103 174.700 -0.172 0.000 1.020 76 T CA -0.290 61.719 62.100 -0.151 0.000 0.938 76 T CB 0.251 69.030 68.868 -0.148 0.000 1.049 76 T HN 0.043 nan 8.240 nan 0.000 0.522 77 Q N 1.733 121.351 119.800 -0.303 0.000 2.468 77 Q HA -0.155 4.185 4.340 0.000 0.000 0.289 77 Q C -0.203 175.680 176.000 -0.195 0.000 1.299 77 Q CA 0.923 56.579 55.803 -0.244 0.000 0.838 77 Q CB -2.481 26.289 28.738 0.054 0.000 1.195 77 Q HN 0.897 nan 8.270 nan 0.000 0.456 78 T N -4.184 110.115 114.554 -0.425 0.000 2.804 78 T HA 0.681 5.031 4.350 0.000 0.000 0.290 78 T C -0.841 173.623 174.700 -0.393 0.000 1.099 78 T CA -0.812 61.165 62.100 -0.205 0.000 1.011 78 T CB 1.241 70.047 68.868 -0.102 0.000 1.291 78 T HN 0.171 nan 8.240 nan 0.000 0.523 79 Y N 0.802 121.063 120.300 -0.066 0.000 2.331 79 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 79 Y C 0.406 176.213 175.900 -0.155 0.000 0.992 79 Y CA -0.763 57.300 58.100 -0.062 0.000 1.121 79 Y CB 1.854 40.314 38.460 -0.000 0.000 1.184 79 Y HN 0.638 nan 8.280 nan 0.000 0.469 80 Q N 6.962 126.692 119.800 -0.117 0.000 2.279 80 Q HA 0.319 4.659 4.340 0.000 0.000 0.256 80 Q C -2.777 172.925 176.000 -0.497 0.000 0.937 80 Q CA -2.292 53.309 55.803 -0.337 0.000 0.933 80 Q CB 1.045 29.528 28.738 -0.425 0.000 1.189 80 Q HN 0.268 nan 8.270 nan 0.000 0.417 81 P HA 0.188 nan 4.420 nan 0.000 0.284 81 P C -1.454 175.391 177.300 -0.759 0.000 1.253 81 P CA -0.233 62.597 63.100 -0.450 0.000 0.800 81 P CB 0.713 32.259 31.700 -0.256 0.000 0.961 82 Y N 0.589 120.709 120.300 -0.300 0.000 2.492 82 Y HA 0.286 4.836 4.550 -0.000 0.000 0.346 82 Y C 1.059 176.893 175.900 -0.110 0.000 0.997 82 Y CA -0.606 57.265 58.100 -0.383 0.000 1.025 82 Y CB 1.860 39.767 38.460 -0.922 0.000 1.263 82 Y HN 0.413 nan 8.280 nan 0.000 0.454 83 N N 0.753 119.544 118.700 0.151 0.000 2.538 83 N HA 0.309 5.049 4.740 0.000 0.000 0.292 83 N C 0.382 175.986 175.510 0.156 0.000 1.262 83 N CA -0.802 52.318 53.050 0.116 0.000 0.976 83 N CB 1.439 39.964 38.487 0.063 0.000 1.161 83 N HN 0.523 nan 8.380 nan 0.000 0.598 84 K N -0.236 120.206 120.400 0.069 0.000 2.074 84 K HA -0.175 4.145 4.320 0.000 0.000 0.209 84 K C 0.998 177.592 176.600 -0.010 0.000 1.048 84 K CA 1.956 58.254 56.287 0.020 0.000 0.926 84 K CB -0.231 32.245 32.500 -0.039 0.000 0.713 84 K HN 0.492 nan 8.250 nan 0.000 0.444 85 D N -0.299 120.102 120.400 0.002 0.000 2.144 85 D HA -0.184 4.456 4.640 0.000 0.000 0.199 85 D C 1.523 177.831 176.300 0.014 0.000 0.984 85 D CA 0.848 54.821 54.000 -0.044 0.000 0.834 85 D CB -0.270 40.523 40.800 -0.011 0.000 0.955 85 D HN 0.332 nan 8.370 nan 0.000 0.465 86 W N 1.485 122.748 121.300 -0.061 0.000 2.381 86 W HA -0.067 4.593 4.660 -0.000 0.000 0.301 86 W C 2.117 178.577 176.519 -0.097 0.000 1.205 86 W CA 0.975 58.278 57.345 -0.069 0.000 1.285 86 W CB -0.291 29.159 29.460 -0.017 0.000 1.133 86 W HN -0.140 nan 8.180 nan 0.000 0.521 87 I N 0.718 121.405 120.570 0.195 0.000 2.179 87 I HA -0.339 3.831 4.170 0.000 0.000 0.242 87 I C 2.380 178.430 176.117 -0.111 0.000 1.088 87 I CA 1.606 62.935 61.300 0.049 0.000 1.357 87 I CB -0.614 37.467 38.000 0.135 0.000 1.051 87 I HN -0.076 nan 8.210 nan 0.000 0.409 88 K N 0.430 120.716 120.400 -0.190 0.000 2.032 88 K HA -0.201 4.120 4.320 0.000 0.000 0.209 88 K C 2.072 178.598 176.600 -0.124 0.000 1.048 88 K CA 1.307 57.368 56.287 -0.375 0.000 0.927 88 K CB -0.134 31.756 32.500 -1.017 0.000 0.712 88 K HN 0.238 nan 8.250 nan 0.000 0.441 89 E N 0.871 120.958 120.200 -0.188 0.000 2.106 89 E HA -0.134 4.216 4.350 0.000 0.000 0.192 89 E C 1.858 178.369 176.600 -0.150 0.000 0.984 89 E CA 0.997 57.324 56.400 -0.122 0.000 0.806 89 E CB 0.039 29.607 29.700 -0.221 0.000 0.750 89 E HN 0.142 nan 8.360 nan 0.000 0.458 90 K N 0.563 120.730 120.400 -0.388 0.000 2.148 90 K HA 0.017 4.337 4.320 0.000 0.000 0.204 90 K C 2.254 178.761 176.600 -0.155 0.000 1.050 90 K CA 0.387 56.422 56.287 -0.420 0.000 0.942 90 K CB -0.242 31.791 32.500 -0.779 0.000 0.724 90 K HN 0.217 nan 8.250 nan 0.000 0.446 91 I N -0.200 120.345 120.570 -0.040 0.000 2.315 91 I HA -0.282 3.888 4.170 0.000 0.000 0.248 91 I C 2.312 178.496 176.117 0.111 0.000 1.117 91 I CA 0.933 62.271 61.300 0.064 0.000 1.404 91 I CB -0.273 37.826 38.000 0.165 0.000 1.071 91 I HN 0.050 nan 8.210 nan 0.000 0.419 92 Y N 1.756 122.106 120.300 0.082 0.000 2.128 92 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 92 Y C 2.542 178.433 175.900 -0.015 0.000 1.154 92 Y CA 2.225 60.359 58.100 0.056 0.000 1.149 92 Y CB -0.386 38.149 38.460 0.126 0.000 0.976 92 Y HN 0.084 nan 8.280 nan 0.000 0.505 93 V N -1.086 118.903 119.914 0.125 0.000 2.490 93 V HA -0.222 3.898 4.120 0.000 0.000 0.250 93 V C 2.158 178.208 176.094 -0.073 0.000 1.061 93 V CA 1.764 64.074 62.300 0.017 0.000 1.064 93 V CB -1.275 30.549 31.823 0.002 0.000 0.670 93 V HN 0.468 nan 8.190 nan 0.000 0.461 94 L N 0.063 121.244 121.223 -0.069 0.000 2.005 94 L HA 0.021 4.361 4.340 0.000 0.000 0.207 94 L C 2.356 179.171 176.870 -0.092 0.000 1.072 94 L CA 1.984 56.783 54.840 -0.068 0.000 0.744 94 L CB -0.621 41.408 42.059 -0.049 0.000 0.895 94 L HN 0.291 nan 8.230 nan 0.000 0.433 95 L N -0.176 120.976 121.223 -0.118 0.000 2.093 95 L HA -0.172 4.168 4.340 0.000 0.000 0.208 95 L C 2.839 179.580 176.870 -0.215 0.000 1.085 95 L CA 1.616 56.364 54.840 -0.152 0.000 0.755 95 L CB -0.676 41.288 42.059 -0.157 0.000 0.904 95 L HN 0.422 nan 8.230 nan 0.000 0.435 96 R N 0.312 120.625 120.500 -0.312 0.000 2.115 96 R HA -0.173 4.167 4.340 0.000 0.000 0.230 96 R C 2.298 178.499 176.300 -0.166 0.000 1.111 96 R CA 1.171 57.090 56.100 -0.303 0.000 0.976 96 R CB -0.458 29.590 30.300 -0.420 0.000 0.870 96 R HN 0.248 nan 8.270 nan 0.000 0.445 97 R N 1.028 121.452 120.500 -0.127 0.000 2.073 97 R HA -0.070 4.270 4.340 0.000 0.000 0.229 97 R C 2.208 178.465 176.300 -0.071 0.000 1.120 97 R CA 1.720 57.773 56.100 -0.079 0.000 0.967 97 R CB -0.033 30.232 30.300 -0.059 0.000 0.862 97 R HN 0.430 nan 8.270 nan 0.000 0.436 98 Q N -0.478 119.276 119.800 -0.077 0.000 2.226 98 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 98 Q C 1.937 177.894 176.000 -0.072 0.000 0.975 98 Q CA 1.273 57.038 55.803 -0.064 0.000 0.866 98 Q CB 0.040 28.741 28.738 -0.061 0.000 0.915 98 Q HN 0.397 nan 8.270 nan 0.000 0.440 99 A N 1.759 124.523 122.820 -0.093 0.000 1.929 99 A HA -0.194 4.126 4.320 0.000 0.000 0.216 99 A C 2.004 179.545 177.584 -0.072 0.000 1.176 99 A CA 1.229 53.209 52.037 -0.093 0.000 0.628 99 A CB -0.305 18.621 19.000 -0.122 0.000 0.816 99 A HN 0.476 nan 8.150 nan 0.000 0.444 100 Q N -0.540 119.219 119.800 -0.068 0.000 2.403 100 Q HA 0.127 4.467 4.340 0.000 0.000 0.203 100 Q C 0.689 176.665 176.000 -0.040 0.000 0.932 100 Q CA -0.007 55.765 55.803 -0.051 0.000 0.945 100 Q CB -0.087 28.623 28.738 -0.047 0.000 1.045 100 Q HN 0.706 nan 8.270 nan 0.000 0.511 101 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 101 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 101 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 101 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 101 Q HN 0.000 nan 8.270 nan 0.000 0.481