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 1xk8_1_D DATA FIRST_RESID 40 DATA SEQUENCE YVPGSVSAAF VTCPNEKVAK EIARAVVEKR LAACVNLIPQ ITSIYEWKGK DATA SEQUENCE IEEDSEVLMM IKTQSSLVPA LTDFVRSVHP YEVAEVIALP VEQGNFPYLQ DATA SEQUENCE WVRQVTES 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 40 Y HA 0.000 nan 4.550 nan 0.000 0.201 40 Y C 0.000 175.963 175.900 0.104 0.000 1.272 40 Y CA 0.000 58.239 58.100 0.232 0.000 1.940 40 Y CB 0.000 38.658 38.460 0.331 0.000 1.050 41 V N 8.105 127.689 119.914 -0.550 0.000 2.427 41 V HA 0.268 4.388 4.120 -0.000 0.000 0.268 41 V C -2.071 173.453 176.094 -0.951 0.000 1.046 41 V CA -1.644 60.334 62.300 -0.537 0.000 0.970 41 V CB 0.695 32.344 31.823 -0.289 0.000 1.001 41 V HN 0.564 nan 8.190 nan 0.000 0.476 42 P HA 0.116 nan 4.420 nan 0.000 0.262 42 P C 0.984 178.171 177.300 -0.189 0.000 1.182 42 P CA 1.403 64.330 63.100 -0.288 0.000 0.761 42 P CB 0.444 32.101 31.700 -0.072 0.000 0.795 43 G N 2.655 111.444 108.800 -0.018 0.000 2.148 43 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 43 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 43 G C 1.035 175.952 174.900 0.028 0.000 0.981 43 G CA 0.578 45.707 45.100 0.048 0.000 0.670 43 G HN 0.608 nan 8.290 nan 0.000 0.528 44 S N -1.709 113.974 115.700 -0.027 0.000 2.501 44 S HA 0.496 4.966 4.470 -0.000 0.000 0.220 44 S C 0.840 175.510 174.600 0.116 0.000 0.997 44 S CA 0.738 58.940 58.200 0.002 0.000 0.919 44 S CB 0.688 63.836 63.200 -0.086 0.000 0.778 44 S HN 0.805 nan 8.310 nan 0.000 0.523 45 V N 1.764 121.827 119.914 0.249 0.000 2.547 45 V HA 0.629 4.748 4.120 -0.000 0.000 0.299 45 V C -0.165 176.010 176.094 0.135 0.000 1.040 45 V CA -0.508 61.898 62.300 0.176 0.000 0.913 45 V CB 1.766 33.702 31.823 0.188 0.000 0.992 45 V HN 0.358 nan 8.190 nan 0.000 0.449 46 S N 2.032 117.775 115.700 0.072 0.000 2.599 46 S HA 0.827 5.297 4.470 -0.000 0.000 0.294 46 S C -0.353 174.258 174.600 0.019 0.000 1.094 46 S CA -0.501 57.732 58.200 0.055 0.000 0.931 46 S CB 1.919 65.142 63.200 0.038 0.000 1.093 46 S HN 1.029 nan 8.310 nan 0.000 0.488 47 A N 1.475 124.294 122.820 -0.001 0.000 2.267 47 A HA 0.764 5.084 4.320 -0.000 0.000 0.315 47 A C -0.121 177.352 177.584 -0.185 0.000 1.297 47 A CA -0.635 51.332 52.037 -0.116 0.000 0.865 47 A CB 0.114 19.038 19.000 -0.127 0.000 1.165 47 A HN 0.953 nan 8.150 nan 0.000 0.513 48 A N 2.396 125.090 122.820 -0.209 0.000 2.301 48 A HA 0.775 5.094 4.320 -0.000 0.000 0.312 48 A C -0.862 176.569 177.584 -0.254 0.000 1.182 48 A CA -0.312 51.652 52.037 -0.123 0.000 0.826 48 A CB 0.166 19.141 19.000 -0.041 0.000 1.134 48 A HN 0.671 nan 8.150 nan 0.000 0.501 49 F N 1.806 121.773 119.950 0.028 0.000 2.427 49 F HA 0.536 5.063 4.527 0.000 0.000 0.346 49 F C -0.007 175.804 175.800 0.019 0.000 1.120 49 F CA -0.350 57.667 58.000 0.029 0.000 1.033 49 F CB 2.260 41.276 39.000 0.028 0.000 1.126 49 F HN 0.275 nan 8.300 nan 0.000 0.462 50 V N 2.511 122.541 119.914 0.194 0.000 2.577 50 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 50 V C -0.347 175.834 176.094 0.144 0.000 1.042 50 V CA -0.777 61.591 62.300 0.114 0.000 0.872 50 V CB 2.102 33.961 31.823 0.061 0.000 0.998 50 V HN 0.730 nan 8.190 nan 0.000 0.423 51 T N 3.847 118.483 114.554 0.135 0.000 2.799 51 T HA 0.484 4.834 4.350 -0.000 0.000 0.286 51 T C -0.291 174.565 174.700 0.262 0.000 0.973 51 T CA -0.168 62.041 62.100 0.180 0.000 1.035 51 T CB 0.742 69.711 68.868 0.168 0.000 0.932 51 T HN 0.757 nan 8.240 nan 0.000 0.469 52 C N 5.078 124.492 119.300 0.190 0.000 2.614 52 C HA 0.475 4.935 4.460 -0.000 0.000 0.320 52 C C -1.091 173.919 174.990 0.034 0.000 1.200 52 C CA -1.591 57.471 59.018 0.073 0.000 1.700 52 C CB 2.147 29.904 27.740 0.028 0.000 2.275 52 C HN 0.615 nan 8.230 nan 0.000 0.492 53 P HA -0.094 nan 4.420 nan 0.000 0.218 53 P C -0.183 177.128 177.300 0.019 0.000 1.149 53 P CA 1.675 64.782 63.100 0.012 0.000 0.817 53 P CB 0.059 31.698 31.700 -0.101 0.000 0.785 54 N N -2.523 116.164 118.700 -0.023 0.000 3.020 54 N HA 0.062 4.802 4.740 -0.000 0.000 0.248 54 N C 0.552 176.059 175.510 -0.005 0.000 1.480 54 N CA -0.840 52.208 53.050 -0.003 0.000 0.874 54 N CB 0.295 38.774 38.487 -0.013 0.000 1.433 54 N HN -0.282 nan 8.380 nan 0.000 0.530 55 E N 0.106 120.310 120.200 0.006 0.000 2.077 55 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 55 E C 1.262 177.862 176.600 0.000 0.000 0.989 55 E CA 1.197 57.602 56.400 0.010 0.000 0.800 55 E CB 0.053 29.762 29.700 0.014 0.000 0.746 55 E HN 0.579 nan 8.360 nan 0.000 0.452 56 K N 0.125 120.519 120.400 -0.009 0.000 2.009 56 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 56 K C 2.063 178.648 176.600 -0.024 0.000 1.049 56 K CA 1.751 58.029 56.287 -0.014 0.000 0.929 56 K CB -0.099 32.389 32.500 -0.020 0.000 0.714 56 K HN 0.041 nan 8.250 nan 0.000 0.440 57 V N 1.134 121.018 119.914 -0.050 0.000 2.343 57 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 57 V C 2.421 178.489 176.094 -0.044 0.000 1.051 57 V CA 1.936 64.188 62.300 -0.080 0.000 1.036 57 V CB -0.696 31.026 31.823 -0.168 0.000 0.654 57 V HN 0.533 nan 8.190 nan 0.000 0.451 58 A N -0.302 122.505 122.820 -0.022 0.000 1.883 58 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 58 A C 2.311 179.913 177.584 0.031 0.000 1.186 58 A CA 2.105 54.153 52.037 0.019 0.000 0.624 58 A CB -0.468 18.552 19.000 0.032 0.000 0.822 58 A HN 0.527 nan 8.150 nan 0.000 0.444 59 K N -0.504 119.909 120.400 0.022 0.000 2.026 59 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 59 K C 2.032 178.652 176.600 0.032 0.000 1.048 59 K CA 1.645 57.947 56.287 0.026 0.000 0.929 59 K CB -0.237 32.274 32.500 0.018 0.000 0.713 59 K HN 0.641 nan 8.250 nan 0.000 0.439 60 E N 0.740 120.955 120.200 0.025 0.000 2.058 60 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 60 E C 2.094 178.741 176.600 0.078 0.000 0.997 60 E CA 1.250 57.672 56.400 0.037 0.000 0.801 60 E CB -0.148 29.561 29.700 0.015 0.000 0.746 60 E HN 0.280 nan 8.360 nan 0.000 0.450 61 I N 0.966 121.586 120.570 0.084 0.000 2.252 61 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 61 I C 2.593 178.803 176.117 0.153 0.000 1.102 61 I CA 0.813 62.210 61.300 0.162 0.000 1.385 61 I CB -0.390 37.691 38.000 0.135 0.000 1.064 61 I HN 0.089 nan 8.210 nan 0.000 0.414 62 A N 1.148 124.023 122.820 0.091 0.000 1.865 62 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 62 A C 2.432 180.041 177.584 0.042 0.000 1.191 62 A CA 1.635 53.710 52.037 0.062 0.000 0.623 62 A CB -0.660 18.369 19.000 0.048 0.000 0.826 62 A HN 0.302 nan 8.150 nan 0.000 0.444 63 R N -0.688 119.837 120.500 0.041 0.000 2.091 63 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 63 R C 2.523 178.825 176.300 0.004 0.000 1.136 63 R CA 1.330 57.444 56.100 0.023 0.000 0.959 63 R CB -0.581 29.734 30.300 0.026 0.000 0.856 63 R HN 0.546 nan 8.270 nan 0.000 0.437 64 A N 1.141 123.981 122.820 0.034 0.000 1.858 64 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 64 A C 2.426 179.890 177.584 -0.201 0.000 1.190 64 A CA 1.960 53.986 52.037 -0.019 0.000 0.617 64 A CB -0.871 18.247 19.000 0.196 0.000 0.827 64 A HN 0.267 nan 8.150 nan 0.000 0.443 65 V N -2.203 117.621 119.914 -0.151 0.000 2.490 65 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 65 V C 2.167 178.159 176.094 -0.170 0.000 1.061 65 V CA 2.172 64.336 62.300 -0.228 0.000 1.064 65 V CB -1.341 30.442 31.823 -0.066 0.000 0.670 65 V HN 0.207 nan 8.190 nan 0.000 0.461 66 V N 1.021 120.875 119.914 -0.101 0.000 2.323 66 V HA -0.111 4.009 4.120 -0.000 0.000 0.244 66 V C 3.321 179.355 176.094 -0.099 0.000 1.041 66 V CA 2.443 64.692 62.300 -0.085 0.000 1.025 66 V CB -1.263 30.540 31.823 -0.034 0.000 0.656 66 V HN 0.734 nan 8.190 nan 0.000 0.451 67 E N 0.128 120.273 120.200 -0.093 0.000 2.110 67 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 67 E C 2.146 178.673 176.600 -0.122 0.000 0.988 67 E CA 1.698 58.046 56.400 -0.087 0.000 0.804 67 E CB -0.580 nan 29.700 nan 0.000 0.745 67 E HN 0.574 nan 8.360 nan 0.000 0.458 68 K N -0.308 119.981 120.400 -0.187 0.000 2.487 68 K HA 0.103 4.423 4.320 -0.000 0.000 0.192 68 K C 0.679 177.169 176.600 -0.183 0.000 1.027 68 K CA 0.319 56.477 56.287 -0.216 0.000 1.054 68 K CB -0.218 32.059 32.500 -0.373 0.000 0.824 68 K HN 0.574 nan 8.250 nan 0.000 0.510 69 R N -1.375 119.028 120.500 -0.162 0.000 3.951 69 R HA -0.203 4.137 4.340 -0.000 0.000 0.352 69 R C 0.761 176.966 176.300 -0.158 0.000 1.178 69 R CA 1.032 57.039 56.100 -0.154 0.000 0.949 69 R CB -2.874 27.345 30.300 -0.134 0.000 1.452 69 R HN 0.351 nan 8.270 nan 0.000 0.540 70 L N -0.230 120.891 121.223 -0.170 0.000 2.492 70 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 70 L C 1.081 177.878 176.870 -0.121 0.000 1.132 70 L CA 1.080 55.834 54.840 -0.143 0.000 0.850 70 L CB 0.205 42.165 42.059 -0.164 0.000 0.966 70 L HN 0.348 nan 8.230 nan 0.000 0.454 71 A N -1.617 121.122 122.820 -0.135 0.000 2.572 71 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 71 A C 0.333 177.813 177.584 -0.174 0.000 1.072 71 A CA 0.026 51.986 52.037 -0.128 0.000 0.691 71 A CB 1.120 20.073 19.000 -0.079 0.000 1.291 71 A HN -0.042 nan 8.150 nan 0.000 0.404 72 A N -0.013 122.669 122.820 -0.229 0.000 1.898 72 A HA 0.395 4.715 4.320 -0.000 0.000 0.214 72 A C 1.132 178.650 177.584 -0.109 0.000 1.183 72 A CA 1.759 53.562 52.037 -0.391 0.000 0.622 72 A CB -0.944 17.637 19.000 -0.698 0.000 0.824 72 A HN 2.422 nan 8.150 nan 0.000 0.444 73 C N -4.319 114.995 119.300 0.023 0.000 3.306 73 C HA 0.698 5.158 4.460 -0.000 0.000 0.335 73 C C -1.166 173.867 174.990 0.071 0.000 1.382 73 C CA -0.951 58.139 59.018 0.120 0.000 1.254 73 C CB 0.993 28.903 27.740 0.282 0.000 1.555 73 C HN 0.354 nan 8.230 nan 0.000 0.463 74 V N 2.542 122.495 119.914 0.064 0.000 2.638 74 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 74 V C -1.072 175.047 176.094 0.041 0.000 1.052 74 V CA -0.288 62.033 62.300 0.035 0.000 0.885 74 V CB 2.017 33.857 31.823 0.028 0.000 0.999 74 V HN 0.897 nan 8.190 nan 0.000 0.424 75 N N 3.996 122.712 118.700 0.026 0.000 2.421 75 N HA 0.620 5.360 4.740 -0.000 0.000 0.285 75 N C -1.007 174.528 175.510 0.041 0.000 1.027 75 N CA -0.352 52.718 53.050 0.034 0.000 0.918 75 N CB 2.457 40.962 38.487 0.030 0.000 1.152 75 N HN 0.540 nan 8.380 nan 0.000 0.485 76 L N 2.850 124.102 121.223 0.047 0.000 2.287 76 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 76 L C -0.067 176.839 176.870 0.061 0.000 1.022 76 L CA -0.543 54.330 54.840 0.056 0.000 0.814 76 L CB 1.060 43.147 42.059 0.047 0.000 1.217 76 L HN 0.340 nan 8.230 nan 0.000 0.420 77 I N 6.213 126.830 120.570 0.079 0.000 2.330 77 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 77 I C -2.045 174.113 176.117 0.068 0.000 1.025 77 I CA -1.636 59.710 61.300 0.076 0.000 1.197 77 I CB 1.345 39.406 38.000 0.100 0.000 1.358 77 I HN 0.378 nan 8.210 nan 0.000 0.467 78 P HA 0.201 nan 4.420 nan 0.000 0.287 78 P C -0.885 176.442 177.300 0.045 0.000 1.296 78 P CA -0.299 62.829 63.100 0.048 0.000 0.811 78 P CB 0.759 32.482 31.700 0.038 0.000 1.211 79 Q N -1.455 118.370 119.800 0.042 0.000 2.468 79 Q HA -0.111 4.228 4.340 -0.000 0.000 0.289 79 Q C -0.312 175.714 176.000 0.042 0.000 1.299 79 Q CA 0.447 56.273 55.803 0.038 0.000 0.838 79 Q CB -1.438 27.318 28.738 0.031 0.000 1.195 79 Q HN 0.423 nan 8.270 nan 0.000 0.456 80 I N 0.881 121.482 120.570 0.052 0.000 2.396 80 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 80 I C 0.913 177.066 176.117 0.060 0.000 0.999 80 I CA 0.177 61.511 61.300 0.056 0.000 1.310 80 I CB 1.603 39.644 38.000 0.068 0.000 1.404 80 I HN -0.076 nan 8.210 nan 0.000 0.496 81 T N 4.685 119.271 114.554 0.053 0.000 2.756 81 T HA 0.295 4.645 4.350 -0.000 0.000 0.290 81 T C 0.242 174.985 174.700 0.072 0.000 0.985 81 T CA -0.392 61.742 62.100 0.057 0.000 0.955 81 T CB 0.841 69.732 68.868 0.037 0.000 0.930 81 T HN 0.480 nan 8.240 nan 0.000 0.451 82 S N 3.113 118.878 115.700 0.110 0.000 2.480 82 S HA 0.567 5.037 4.470 -0.000 0.000 0.286 82 S C -0.100 174.612 174.600 0.186 0.000 1.180 82 S CA -0.638 57.656 58.200 0.157 0.000 1.075 82 S CB 0.340 63.661 63.200 0.201 0.000 0.996 82 S HN 0.551 nan 8.310 nan 0.000 0.487 83 I N 4.582 125.250 120.570 0.163 0.000 2.439 83 I HA 0.457 4.627 4.170 -0.000 0.000 0.283 83 I C -0.961 175.237 176.117 0.134 0.000 1.023 83 I CA -0.641 60.699 61.300 0.065 0.000 1.100 83 I CB 0.914 38.920 38.000 0.011 0.000 1.238 83 I HN 0.744 nan 8.210 nan 0.000 0.445 84 Y N 2.904 123.190 120.300 -0.023 0.000 2.655 84 Y HA 0.594 5.144 4.550 -0.000 0.000 0.336 84 Y C -0.847 175.036 175.900 -0.028 0.000 1.154 84 Y CA -1.419 56.664 58.100 -0.028 0.000 1.055 84 Y CB 0.883 39.319 38.460 -0.040 0.000 1.295 84 Y HN 0.452 nan 8.280 nan 0.000 0.465 85 E N 0.997 121.235 120.200 0.064 0.000 2.259 85 E HA 0.380 4.730 4.350 -0.000 0.000 0.281 85 E C -0.970 175.676 176.600 0.076 0.000 1.027 85 E CA -0.211 56.179 56.400 -0.016 0.000 0.838 85 E CB 0.448 30.157 29.700 0.015 0.000 1.066 85 E HN 0.897 nan 8.360 nan 0.000 0.401 86 W N 3.168 124.445 121.300 -0.038 0.000 2.385 86 W HA 0.498 5.158 4.660 -0.000 0.000 0.393 86 W C 0.780 177.316 176.519 0.028 0.000 0.720 86 W CA -0.298 57.077 57.345 0.049 0.000 2.575 86 W CB -1.030 nan 29.460 nan 0.000 1.693 86 W HN 1.035 nan 8.180 nan 0.000 0.767 87 K N 0.005 120.422 120.400 0.029 0.000 3.795 87 K HA 0.308 4.628 4.320 -0.000 0.000 0.287 87 K C 1.744 178.344 176.600 -0.001 0.000 1.083 87 K CA 1.474 57.770 56.287 0.014 0.000 0.875 87 K CB -1.959 nan 32.500 nan 0.000 1.413 87 K HN 2.761 nan 8.250 nan 0.000 0.447 88 G N -2.600 106.196 108.800 -0.007 0.000 2.399 88 G HA2 0.322 4.282 3.960 -0.000 0.000 0.216 88 G HA3 0.322 4.282 3.960 -0.000 0.000 0.216 88 G C 0.828 175.711 174.900 -0.027 0.000 1.096 88 G CA 1.191 46.282 45.100 -0.014 0.000 0.650 88 G HN 2.319 nan 8.290 nan 0.000 0.512 89 K N 0.683 121.059 120.400 -0.040 0.000 2.098 89 K HA 0.831 5.151 4.320 -0.000 0.000 0.261 89 K C 0.119 176.658 176.600 -0.101 0.000 0.987 89 K CA -0.225 56.024 56.287 -0.063 0.000 0.916 89 K CB 0.831 nan 32.500 nan 0.000 1.039 89 K HN 0.683 nan 8.250 nan 0.000 0.455 90 I N 2.845 123.347 120.570 -0.114 0.000 2.352 90 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 90 I C 0.226 176.199 176.117 -0.241 0.000 1.036 90 I CA -0.427 60.771 61.300 -0.170 0.000 1.336 90 I CB 1.237 39.169 38.000 -0.114 0.000 1.407 90 I HN 0.673 nan 8.210 nan 0.000 0.497 91 E N 6.564 126.493 120.200 -0.453 0.000 2.222 91 E HA 0.433 4.783 4.350 -0.000 0.000 0.272 91 E C -0.815 175.535 176.600 -0.416 0.000 0.982 91 E CA -0.527 55.577 56.400 -0.494 0.000 0.842 91 E CB 1.917 31.150 29.700 -0.778 0.000 1.144 91 E HN 0.493 nan 8.360 nan 0.000 0.397 92 E N 1.579 121.657 120.200 -0.203 0.000 2.224 92 E HA 0.319 4.669 4.350 -0.000 0.000 0.265 92 E C -1.218 175.385 176.600 0.005 0.000 0.878 92 E CA -0.667 55.687 56.400 -0.077 0.000 0.759 92 E CB 1.527 31.201 29.700 -0.043 0.000 1.164 92 E HN 0.249 nan 8.360 nan 0.000 0.414 93 D N 1.012 121.468 120.400 0.093 0.000 2.527 93 D HA 0.269 4.909 4.640 -0.000 0.000 0.233 93 D C -0.690 175.674 176.300 0.108 0.000 1.063 93 D CA -0.658 53.417 54.000 0.125 0.000 0.880 93 D CB 1.909 42.833 40.800 0.207 0.000 1.457 93 D HN 0.086 nan 8.370 nan 0.000 0.475 94 S N 1.082 116.837 115.700 0.092 0.000 2.499 94 S HA 0.356 4.825 4.470 -0.000 0.000 0.275 94 S C -0.027 174.633 174.600 0.101 0.000 1.257 94 S CA -0.497 57.751 58.200 0.081 0.000 1.050 94 S CB 0.795 64.031 63.200 0.060 0.000 0.937 94 S HN 0.228 nan 8.310 nan 0.000 0.490 95 E N 1.277 121.535 120.200 0.097 0.000 2.446 95 E HA 0.560 4.910 4.350 -0.000 0.000 0.276 95 E C -1.255 175.397 176.600 0.087 0.000 0.969 95 E CA -0.806 55.660 56.400 0.109 0.000 0.800 95 E CB 1.774 31.558 29.700 0.141 0.000 1.341 95 E HN 0.310 nan 8.360 nan 0.000 0.460 96 V N 1.430 121.397 119.914 0.088 0.000 2.656 96 V HA 0.364 4.484 4.120 -0.000 0.000 0.307 96 V C -0.835 175.321 176.094 0.103 0.000 1.051 96 V CA -0.861 61.487 62.300 0.081 0.000 0.893 96 V CB 1.948 33.807 31.823 0.060 0.000 0.999 96 V HN 0.436 nan 8.190 nan 0.000 0.426 97 L N 5.085 126.374 121.223 0.111 0.000 2.322 97 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 97 L C -0.341 176.619 176.870 0.151 0.000 1.014 97 L CA -0.107 54.823 54.840 0.150 0.000 0.815 97 L CB 1.514 43.672 42.059 0.164 0.000 1.247 97 L HN 0.640 nan 8.230 nan 0.000 0.421 98 M N 5.795 125.486 119.600 0.152 0.000 2.238 98 M HA 0.433 4.913 4.480 -0.000 0.000 0.350 98 M C -0.508 175.817 176.300 0.042 0.000 1.138 98 M CA -0.074 55.281 55.300 0.093 0.000 1.040 98 M CB 1.612 34.255 32.600 0.072 0.000 1.639 98 M HN 0.564 nan 8.290 nan 0.000 0.451 99 M N 5.113 124.677 119.600 -0.061 0.000 2.047 99 M HA 0.497 4.977 4.480 -0.000 0.000 0.342 99 M C -1.514 174.660 176.300 -0.210 0.000 1.058 99 M CA -0.345 54.748 55.300 -0.346 0.000 0.991 99 M CB 0.475 32.877 32.600 -0.329 0.000 1.474 99 M HN 0.639 nan 8.290 nan 0.000 0.419 100 I N 4.968 125.407 120.570 -0.218 0.000 2.321 100 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 100 I C -0.520 175.537 176.117 -0.100 0.000 0.998 100 I CA -0.714 60.523 61.300 -0.104 0.000 1.227 100 I CB 1.244 39.205 38.000 -0.066 0.000 1.368 100 I HN 0.527 nan 8.210 nan 0.000 0.466 101 K N 4.265 124.643 120.400 -0.038 0.000 2.240 101 K HA 0.636 4.956 4.320 -0.000 0.000 0.271 101 K C -0.320 176.253 176.600 -0.045 0.000 1.018 101 K CA -0.345 55.939 56.287 -0.005 0.000 0.874 101 K CB 1.802 34.367 32.500 0.109 0.000 1.098 101 K HN 0.549 nan 8.250 nan 0.000 0.458 102 T N 0.853 115.377 114.554 -0.051 0.000 2.739 102 T HA 0.215 4.565 4.350 -0.000 0.000 0.303 102 T C -1.284 173.384 174.700 -0.055 0.000 1.389 102 T CA -0.776 61.274 62.100 -0.084 0.000 1.001 102 T CB 0.868 69.691 68.868 -0.076 0.000 1.436 102 T HN 0.557 nan 8.240 nan 0.000 0.500 103 Q N 1.047 120.806 119.800 -0.069 0.000 2.361 103 Q HA 0.222 4.562 4.340 -0.000 0.000 0.276 103 Q C 1.002 176.994 176.000 -0.014 0.000 1.022 103 Q CA -0.037 55.745 55.803 -0.034 0.000 0.898 103 Q CB 0.799 29.507 28.738 -0.051 0.000 1.246 103 Q HN 0.656 nan 8.270 nan 0.000 0.410 104 S N 0.730 116.435 115.700 0.008 0.000 2.402 104 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 104 S C 1.913 176.513 174.600 -0.001 0.000 1.021 104 S CA 1.233 59.439 58.200 0.011 0.000 0.974 104 S CB -0.089 63.124 63.200 0.021 0.000 0.800 104 S HN 0.806 nan 8.310 nan 0.000 0.484 105 S N 1.786 117.481 115.700 -0.009 0.000 2.419 105 S HA 0.046 4.516 4.470 -0.000 0.000 0.233 105 S C 1.551 176.142 174.600 -0.016 0.000 1.016 105 S CA 0.723 58.915 58.200 -0.013 0.000 0.974 105 S CB -0.533 62.656 63.200 -0.018 0.000 0.786 105 S HN 0.459 nan 8.310 nan 0.000 0.492 106 L N 0.900 122.109 121.223 -0.023 0.000 2.558 106 L HA 0.165 4.505 4.340 -0.000 0.000 0.225 106 L C 2.237 179.099 176.870 -0.013 0.000 1.128 106 L CA 0.005 54.829 54.840 -0.027 0.000 0.868 106 L CB -0.246 41.784 42.059 -0.048 0.000 1.006 106 L HN 0.203 nan 8.230 nan 0.000 0.454 107 V N 0.915 120.826 119.914 -0.006 0.000 2.332 107 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 107 V C -0.134 175.967 176.094 0.012 0.000 1.055 107 V CA 2.022 64.325 62.300 0.005 0.000 1.038 107 V CB -1.333 30.496 31.823 0.010 0.000 0.651 107 V HN 0.364 nan 8.190 nan 0.000 0.450 108 P HA -0.154 nan 4.420 nan 0.000 0.215 108 P C 1.682 178.996 177.300 0.023 0.000 1.153 108 P CA 2.059 65.168 63.100 0.014 0.000 0.853 108 P CB -0.155 31.550 31.700 0.009 0.000 0.788 109 A N -0.821 122.010 122.820 0.019 0.000 1.930 109 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 109 A C 2.118 179.738 177.584 0.060 0.000 1.175 109 A CA 1.280 53.335 52.037 0.030 0.000 0.627 109 A CB -1.620 17.383 19.000 0.004 0.000 0.815 109 A HN 0.146 nan 8.150 nan 0.000 0.443 110 L N -0.095 121.154 121.223 0.043 0.000 2.017 110 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 110 L C 2.422 179.358 176.870 0.111 0.000 1.073 110 L CA 2.844 57.728 54.840 0.073 0.000 0.745 110 L CB -1.124 40.953 42.059 0.031 0.000 0.894 110 L HN 0.363 nan 8.230 nan 0.000 0.432 111 T N -0.493 114.099 114.554 0.063 0.000 2.708 111 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 111 T C 1.469 176.196 174.700 0.045 0.000 1.037 111 T CA 1.485 63.610 62.100 0.042 0.000 1.146 111 T CB -0.411 68.469 68.868 0.020 0.000 0.865 111 T HN 0.366 nan 8.240 nan 0.000 0.435 112 D N 0.613 121.049 120.400 0.059 0.000 2.104 112 D HA -0.075 4.565 4.640 -0.000 0.000 0.194 112 D C 1.634 177.978 176.300 0.073 0.000 0.994 112 D CA 0.822 54.856 54.000 0.055 0.000 0.830 112 D CB -0.541 40.296 40.800 0.062 0.000 0.959 112 D HN 0.384 nan 8.370 nan 0.000 0.452 113 F N 1.015 120.963 119.950 -0.003 0.000 2.102 113 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 113 F C 2.169 177.976 175.800 0.012 0.000 1.105 113 F CA 1.103 59.104 58.000 0.001 0.000 1.239 113 F CB -0.124 38.874 39.000 -0.004 0.000 0.991 113 F HN -0.193 nan 8.300 nan 0.000 0.474 114 V N 0.909 120.810 119.914 -0.021 0.000 2.295 114 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 114 V C 2.929 178.947 176.094 -0.127 0.000 1.049 114 V CA 2.530 64.771 62.300 -0.097 0.000 1.024 114 V CB -1.671 30.161 31.823 0.016 0.000 0.648 114 V HN 0.476 nan 8.190 nan 0.000 0.447 115 R N 1.148 121.598 120.500 -0.082 0.000 2.133 115 R HA -0.329 4.011 4.340 -0.000 0.000 0.245 115 R C 2.540 178.793 176.300 -0.079 0.000 1.137 115 R CA 2.827 58.891 56.100 -0.060 0.000 0.947 115 R CB -2.006 28.273 30.300 -0.034 0.000 0.865 115 R HN 0.816 nan 8.270 nan 0.000 0.437 116 S N 0.397 116.010 115.700 -0.144 0.000 2.356 116 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 116 S C 2.155 176.642 174.600 -0.189 0.000 1.032 116 S CA 1.776 59.885 58.200 -0.151 0.000 1.005 116 S CB -0.671 62.440 63.200 -0.149 0.000 0.867 116 S HN 1.174 nan 8.310 nan 0.000 0.449 117 V N -1.486 118.229 119.914 -0.331 0.000 3.649 117 V HA 0.307 4.427 4.120 -0.000 0.000 0.275 117 V C 0.782 176.773 176.094 -0.171 0.000 1.281 117 V CA -0.320 61.811 62.300 -0.281 0.000 1.143 117 V CB -1.259 30.303 31.823 -0.434 0.000 0.892 117 V HN 0.544 nan 8.190 nan 0.000 0.441 118 H N 1.693 120.640 119.070 -0.204 0.000 2.582 118 H HA 0.301 4.857 4.556 -0.000 0.000 0.345 118 H C -1.556 173.682 175.328 -0.150 0.000 1.104 118 H CA -1.163 54.782 56.048 -0.171 0.000 1.390 118 H CB 2.251 31.934 29.762 -0.132 0.000 1.461 118 H HN 0.179 nan 8.280 nan 0.000 0.551 119 P HA -0.134 nan 4.420 nan 0.000 0.214 119 P C -0.142 177.134 177.300 -0.040 0.000 1.162 119 P CA 1.016 63.942 63.100 -0.289 0.000 0.879 119 P CB -0.046 31.376 31.700 -0.465 0.000 0.786 120 Y N -0.190 120.141 120.300 0.051 0.000 2.683 120 Y HA 0.164 4.714 4.550 -0.000 0.000 0.340 120 Y C 2.402 178.354 175.900 0.088 0.000 1.245 120 Y CA -0.262 57.900 58.100 0.103 0.000 1.485 120 Y CB -1.022 37.531 38.460 0.156 0.000 1.328 120 Y HN 0.057 nan 8.280 nan 0.000 0.603 121 E N 1.559 121.882 120.200 0.204 0.000 2.058 121 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 121 E C 0.334 176.985 176.600 0.085 0.000 0.997 121 E CA 1.758 58.219 56.400 0.102 0.000 0.801 121 E CB -0.435 nan 29.700 nan 0.000 0.746 121 E HN 0.350 nan 8.360 nan 0.000 0.450 122 V N 0.972 120.934 119.914 0.080 0.000 2.293 122 V HA 0.667 4.787 4.120 -0.000 0.000 0.275 122 V C 0.075 176.197 176.094 0.047 0.000 1.021 122 V CA -0.659 61.662 62.300 0.034 0.000 0.815 122 V CB 0.616 32.434 31.823 -0.008 0.000 1.025 122 V HN 0.634 nan 8.190 nan 0.000 0.448 123 A N 3.678 126.491 122.820 -0.011 0.000 2.363 123 A HA 0.457 4.777 4.320 -0.000 0.000 0.270 123 A C 0.331 177.834 177.584 -0.135 0.000 1.121 123 A CA -0.340 51.589 52.037 -0.180 0.000 0.800 123 A CB 0.297 19.003 19.000 -0.490 0.000 1.052 123 A HN 0.872 nan 8.150 nan 0.000 0.493 124 E N 2.088 122.225 120.200 -0.105 0.000 2.265 124 E HA 0.374 4.724 4.350 -0.000 0.000 0.272 124 E C -1.278 175.290 176.600 -0.053 0.000 1.067 124 E CA -0.035 56.337 56.400 -0.048 0.000 0.900 124 E CB 0.299 30.001 29.700 0.003 0.000 1.017 124 E HN 0.340 nan 8.360 nan 0.000 0.431 125 V N 7.375 127.275 119.914 -0.023 0.000 2.488 125 V HA 0.334 4.454 4.120 -0.000 0.000 0.293 125 V C -0.236 175.884 176.094 0.043 0.000 1.027 125 V CA -0.725 61.581 62.300 0.010 0.000 0.862 125 V CB 0.925 32.741 31.823 -0.013 0.000 1.008 125 V HN 0.600 nan 8.190 nan 0.000 0.428 126 I N 1.698 122.325 120.570 0.094 0.000 2.498 126 I HA 1.019 5.189 4.170 -0.000 0.000 0.290 126 I C -0.121 176.084 176.117 0.147 0.000 1.032 126 I CA -0.858 60.508 61.300 0.109 0.000 1.073 126 I CB 2.187 40.253 38.000 0.110 0.000 1.251 126 I HN 0.545 nan 8.210 nan 0.000 0.426 127 A N 6.749 129.631 122.820 0.103 0.000 2.303 127 A HA 0.837 5.157 4.320 -0.000 0.000 0.320 127 A C -1.025 176.623 177.584 0.106 0.000 1.192 127 A CA -0.485 51.606 52.037 0.089 0.000 0.821 127 A CB 1.055 20.085 19.000 0.051 0.000 1.188 127 A HN 0.651 nan 8.150 nan 0.000 0.492 128 L N 4.531 125.831 121.223 0.127 0.000 2.322 128 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 128 L C -2.147 174.785 176.870 0.102 0.000 1.014 128 L CA -1.509 53.410 54.840 0.131 0.000 0.815 128 L CB 1.947 44.127 42.059 0.203 0.000 1.247 128 L HN 0.486 nan 8.230 nan 0.000 0.421 129 P HA 0.196 nan 4.420 nan 0.000 0.284 129 P C -0.849 176.522 177.300 0.118 0.000 1.253 129 P CA -0.381 62.775 63.100 0.095 0.000 0.800 129 P CB 1.467 33.212 31.700 0.075 0.000 0.961 130 V N 4.032 124.039 119.914 0.155 0.000 2.368 130 V HA 0.078 4.198 4.120 -0.000 0.000 0.266 130 V C 1.824 178.073 176.094 0.259 0.000 1.045 130 V CA 0.230 62.640 62.300 0.184 0.000 0.899 130 V CB 0.353 32.285 31.823 0.181 0.000 1.006 130 V HN 0.687 nan 8.190 nan 0.000 0.470 131 E N 3.609 123.926 120.200 0.196 0.000 2.076 131 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 131 E C 0.435 177.202 176.600 0.279 0.000 0.979 131 E CA 0.796 57.313 56.400 0.196 0.000 0.807 131 E CB 0.434 30.204 29.700 0.117 0.000 0.761 131 E HN 0.809 nan 8.360 nan 0.000 0.454 132 Q N -1.772 118.151 119.800 0.205 0.000 2.544 132 Q HA 0.656 4.996 4.340 -0.000 0.000 0.291 132 Q C -0.554 175.480 176.000 0.056 0.000 1.068 132 Q CA -0.720 55.180 55.803 0.161 0.000 0.785 132 Q CB 2.587 31.390 28.738 0.109 0.000 1.481 132 Q HN 0.190 nan 8.270 nan 0.000 0.430 133 G N 0.626 109.432 108.800 0.010 0.000 2.325 133 G HA2 0.101 4.061 3.960 -0.000 0.000 0.295 133 G HA3 0.101 4.061 3.960 -0.000 0.000 0.295 133 G C -1.762 173.144 174.900 0.011 0.000 1.274 133 G CA -0.936 44.154 45.100 -0.017 0.000 0.857 133 G HN 0.410 nan 8.290 nan 0.000 0.499 134 N N 0.333 119.046 118.700 0.021 0.000 2.399 134 N HA 0.253 4.993 4.740 -0.000 0.000 0.259 134 N C 1.042 176.626 175.510 0.122 0.000 1.160 134 N CA -0.439 52.653 53.050 0.071 0.000 0.946 134 N CB 0.151 38.659 38.487 0.035 0.000 1.156 134 N HN 0.460 nan 8.380 nan 0.000 0.489 135 F N 6.436 126.382 119.950 -0.006 0.000 2.091 135 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 135 F C -0.803 175.019 175.800 0.037 0.000 1.103 135 F CA 1.068 59.063 58.000 -0.008 0.000 1.228 135 F CB -0.546 38.471 39.000 0.029 0.000 0.984 135 F HN 0.502 nan 8.300 nan 0.000 0.477 136 P HA -0.271 nan 4.420 nan 0.000 0.216 136 P C 1.285 178.543 177.300 -0.069 0.000 1.157 136 P CA 2.051 65.069 63.100 -0.136 0.000 0.880 136 P CB -0.469 31.235 31.700 0.006 0.000 0.791 137 Y N 0.177 120.430 120.300 -0.079 0.000 2.200 137 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 137 Y C 2.126 178.054 175.900 0.048 0.000 1.137 137 Y CA 1.412 59.518 58.100 0.010 0.000 1.163 137 Y CB -0.965 37.482 38.460 -0.022 0.000 0.988 137 Y HN -0.225 nan 8.280 nan 0.000 0.518 138 L N 0.071 121.269 121.223 -0.042 0.000 2.083 138 L HA -0.264 4.076 4.340 -0.000 0.000 0.209 138 L C 2.653 179.384 176.870 -0.231 0.000 1.083 138 L CA 1.583 56.308 54.840 -0.191 0.000 0.752 138 L CB -0.663 41.176 42.059 -0.367 0.000 0.899 138 L HN 0.321 nan 8.230 nan 0.000 0.433 139 Q N -0.900 118.690 119.800 -0.351 0.000 2.124 139 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 139 Q C 2.075 177.963 176.000 -0.186 0.000 0.977 139 Q CA 1.988 57.587 55.803 -0.339 0.000 0.850 139 Q CB -0.217 28.174 28.738 -0.579 0.000 0.901 139 Q HN 0.591 nan 8.270 nan 0.000 0.429 140 W N 0.395 121.497 121.300 -0.331 0.000 2.358 140 W HA -0.202 4.458 4.660 -0.000 0.000 0.303 140 W C 1.742 178.079 176.519 -0.304 0.000 1.208 140 W CA 1.302 58.473 57.345 -0.290 0.000 1.274 140 W CB -0.358 28.923 29.460 -0.298 0.000 1.138 140 W HN -0.154 nan 8.180 nan 0.000 0.515 141 V N 1.509 121.113 119.914 -0.516 0.000 2.392 141 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 141 V C 2.646 178.449 176.094 -0.485 0.000 1.059 141 V CA 2.362 64.258 62.300 -0.672 0.000 1.051 141 V CB -0.997 30.575 31.823 -0.418 0.000 0.658 141 V HN 0.249 nan 8.190 nan 0.000 0.455 142 R N -0.216 120.097 120.500 -0.312 0.000 2.066 142 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 142 R C 2.593 178.747 176.300 -0.244 0.000 1.131 142 R CA 1.928 57.901 56.100 -0.212 0.000 0.955 142 R CB -0.458 29.774 30.300 -0.113 0.000 0.851 142 R HN 0.603 nan 8.270 nan 0.000 0.432 143 Q N 0.259 119.900 119.800 -0.265 0.000 2.077 143 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 143 Q C 2.071 177.903 176.000 -0.279 0.000 0.989 143 Q CA 2.320 57.989 55.803 -0.224 0.000 0.853 143 Q CB -1.319 nan 28.738 nan 0.000 0.907 143 Q HN 0.479 nan 8.270 nan 0.000 0.418 144 V N -1.659 117.970 119.914 -0.475 0.000 3.573 144 V HA 0.081 4.201 4.120 -0.000 0.000 0.270 144 V C 1.728 177.616 176.094 -0.342 0.000 1.221 144 V CA 1.742 63.778 62.300 -0.441 0.000 1.163 144 V CB -0.626 30.788 31.823 -0.682 0.000 0.847 144 V HN 0.799 nan 8.190 nan 0.000 0.468 145 T N -3.933 110.439 114.554 -0.304 0.000 3.040 145 T HA 0.422 4.772 4.350 -0.000 0.000 0.266 145 T C 0.643 175.250 174.700 -0.155 0.000 1.005 145 T CA 0.637 62.605 62.100 -0.220 0.000 0.906 145 T CB -0.285 68.451 68.868 -0.220 0.000 1.082 145 T HN 0.923 nan 8.240 nan 0.000 0.531 146 E N 1.486 121.600 120.200 -0.143 0.000 2.408 146 E HA 0.571 4.921 4.350 -0.000 0.000 0.259 146 E C 0.417 176.965 176.600 -0.086 0.000 1.110 146 E CA -0.082 56.257 56.400 -0.100 0.000 0.929 146 E CB 0.336 29.984 29.700 -0.088 0.000 0.971 146 E HN 0.757 nan 8.360 nan 0.000 0.438 147 S N 0.000 115.660 115.700 -0.067 0.000 2.498 147 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 147 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 147 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517