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_F DATA FIRST_RESID 40 DATA SEQUENCE YVPGSVSAAF VTCPNEKVAK EIARAVVEKR LAACVNLIPQ ITSIYEWKGK DATA SEQUENCE IEEDSEVLMM IKTQSSLVPA LTDFVRSVHP YEVAEVIALP VEQGNFPYLQ DATA SEQUENCE WVRQVTE 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 0.000 175.984 175.900 0.140 0.000 1.272 40 Y CA 0.000 58.279 58.100 0.299 0.000 1.940 40 Y CB 0.000 38.694 38.460 0.390 0.000 1.050 41 V N 8.357 127.951 119.914 -0.533 0.000 2.427 41 V HA 0.255 4.375 4.120 0.000 0.000 0.268 41 V C -2.037 173.509 176.094 -0.914 0.000 1.046 41 V CA -1.617 60.374 62.300 -0.514 0.000 0.970 41 V CB 0.646 32.301 31.823 -0.279 0.000 1.001 41 V HN 0.558 nan 8.190 nan 0.000 0.476 42 P HA 0.088 nan 4.420 nan 0.000 0.261 42 P C 0.997 178.190 177.300 -0.179 0.000 1.173 42 P CA 1.439 64.384 63.100 -0.258 0.000 0.760 42 P CB 0.402 32.072 31.700 -0.050 0.000 0.783 43 G N 2.637 111.429 108.800 -0.013 0.000 2.155 43 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 43 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 43 G C 1.048 175.961 174.900 0.022 0.000 0.983 43 G CA 0.598 45.727 45.100 0.048 0.000 0.676 43 G HN 0.610 nan 8.290 nan 0.000 0.528 44 S N -1.747 113.924 115.700 -0.048 0.000 2.501 44 S HA 0.488 4.959 4.470 0.000 0.000 0.220 44 S C 0.851 175.514 174.600 0.105 0.000 0.997 44 S CA 0.750 58.940 58.200 -0.017 0.000 0.919 44 S CB 0.698 63.829 63.200 -0.115 0.000 0.778 44 S HN 0.794 nan 8.310 nan 0.000 0.523 45 V N 1.801 121.861 119.914 0.244 0.000 2.547 45 V HA 0.625 4.745 4.120 0.000 0.000 0.299 45 V C -0.197 175.987 176.094 0.149 0.000 1.040 45 V CA -0.487 61.927 62.300 0.189 0.000 0.913 45 V CB 1.778 33.732 31.823 0.219 0.000 0.992 45 V HN 0.367 nan 8.190 nan 0.000 0.449 46 S N 2.160 117.914 115.700 0.089 0.000 2.599 46 S HA 0.827 5.297 4.470 0.000 0.000 0.294 46 S C -0.358 174.270 174.600 0.047 0.000 1.094 46 S CA -0.504 57.741 58.200 0.075 0.000 0.931 46 S CB 1.920 65.154 63.200 0.057 0.000 1.093 46 S HN 1.021 nan 8.310 nan 0.000 0.488 47 A N 1.488 124.332 122.820 0.041 0.000 2.267 47 A HA 0.764 5.084 4.320 0.000 0.000 0.315 47 A C -0.123 177.418 177.584 -0.072 0.000 1.297 47 A CA -0.639 51.373 52.037 -0.043 0.000 0.865 47 A CB 0.112 19.089 19.000 -0.039 0.000 1.165 47 A HN 0.955 nan 8.150 nan 0.000 0.513 48 A N 2.366 125.112 122.820 -0.125 0.000 2.301 48 A HA 0.773 5.093 4.320 0.000 0.000 0.312 48 A C -0.891 176.584 177.584 -0.182 0.000 1.182 48 A CA -0.309 51.696 52.037 -0.053 0.000 0.826 48 A CB 0.173 19.168 19.000 -0.008 0.000 1.134 48 A HN 0.663 nan 8.150 nan 0.000 0.501 49 F N 1.811 121.782 119.950 0.035 0.000 2.427 49 F HA 0.532 5.059 4.527 0.000 0.000 0.346 49 F C -0.027 175.792 175.800 0.032 0.000 1.120 49 F CA -0.264 57.756 58.000 0.033 0.000 1.033 49 F CB 2.257 41.275 39.000 0.030 0.000 1.126 49 F HN 0.284 nan 8.300 nan 0.000 0.462 50 V N 2.432 122.453 119.914 0.177 0.000 2.577 50 V HA 0.409 4.529 4.120 0.000 0.000 0.303 50 V C -0.346 175.822 176.094 0.124 0.000 1.042 50 V CA -0.826 61.547 62.300 0.121 0.000 0.872 50 V CB 1.968 33.830 31.823 0.065 0.000 0.998 50 V HN 0.718 nan 8.190 nan 0.000 0.423 51 T N 3.766 118.394 114.554 0.123 0.000 2.799 51 T HA 0.491 4.841 4.350 0.000 0.000 0.286 51 T C -0.268 174.515 174.700 0.138 0.000 0.973 51 T CA -0.156 62.023 62.100 0.132 0.000 1.035 51 T CB 0.763 69.707 68.868 0.126 0.000 0.932 51 T HN 0.769 nan 8.240 nan 0.000 0.469 52 C N 5.055 124.409 119.300 0.090 0.000 2.614 52 C HA 0.491 4.951 4.460 0.000 0.000 0.320 52 C C -1.072 173.932 174.990 0.024 0.000 1.200 52 C CA -1.579 57.435 59.018 -0.006 0.000 1.700 52 C CB 2.174 29.889 27.740 -0.042 0.000 2.275 52 C HN 0.616 nan 8.230 nan 0.000 0.492 53 P HA -0.069 nan 4.420 nan 0.000 0.219 53 P C -0.126 177.180 177.300 0.009 0.000 1.150 53 P CA 1.700 64.801 63.100 0.001 0.000 0.814 53 P CB 0.116 31.742 31.700 -0.123 0.000 0.787 54 N N -1.998 116.689 118.700 -0.021 0.000 3.106 54 N HA 0.035 4.776 4.740 0.000 0.000 0.253 54 N C 0.534 176.039 175.510 -0.009 0.000 1.506 54 N CA -0.721 52.326 53.050 -0.005 0.000 0.876 54 N CB 0.395 38.876 38.487 -0.009 0.000 1.452 54 N HN -0.292 nan 8.380 nan 0.000 0.542 55 E N -0.484 119.716 120.200 -0.001 0.000 2.106 55 E HA -0.131 4.219 4.350 0.000 0.000 0.192 55 E C 1.911 178.506 176.600 -0.007 0.000 0.984 55 E CA 2.197 58.598 56.400 0.001 0.000 0.806 55 E CB -0.107 29.597 29.700 0.006 0.000 0.750 55 E HN 0.658 nan 8.360 nan 0.000 0.458 56 K N 0.339 120.731 120.400 -0.012 0.000 2.009 56 K HA -0.136 4.184 4.320 0.000 0.000 0.210 56 K C 2.112 178.695 176.600 -0.027 0.000 1.049 56 K CA 1.734 58.011 56.287 -0.017 0.000 0.929 56 K CB -1.327 nan 32.500 nan 0.000 0.714 56 K HN 0.082 nan 8.250 nan 0.000 0.440 57 V N 0.902 120.789 119.914 -0.044 0.000 2.295 57 V HA -0.194 3.926 4.120 0.000 0.000 0.246 57 V C 2.940 179.002 176.094 -0.054 0.000 1.049 57 V CA 1.971 64.230 62.300 -0.068 0.000 1.024 57 V CB -0.837 30.920 31.823 -0.110 0.000 0.648 57 V HN 0.705 nan 8.190 nan 0.000 0.447 58 A N -0.376 122.421 122.820 -0.037 0.000 1.883 58 A HA -0.257 4.064 4.320 0.000 0.000 0.217 58 A C 2.309 179.891 177.584 -0.003 0.000 1.186 58 A CA 2.063 54.090 52.037 -0.017 0.000 0.624 58 A CB -0.462 18.537 19.000 -0.002 0.000 0.822 58 A HN 0.531 nan 8.150 nan 0.000 0.444 59 K N -0.551 119.848 120.400 -0.003 0.000 2.057 59 K HA -0.159 4.161 4.320 0.000 0.000 0.207 59 K C 2.040 178.645 176.600 0.008 0.000 1.049 59 K CA 1.554 57.843 56.287 0.005 0.000 0.931 59 K CB -0.218 32.284 32.500 0.003 0.000 0.714 59 K HN 0.615 nan 8.250 nan 0.000 0.440 60 E N 0.725 120.925 120.200 0.000 0.000 2.051 60 E HA -0.178 4.172 4.350 0.000 0.000 0.192 60 E C 2.094 178.716 176.600 0.037 0.000 0.991 60 E CA 1.089 57.494 56.400 0.008 0.000 0.799 60 E CB -0.112 29.580 29.700 -0.012 0.000 0.748 60 E HN 0.274 nan 8.360 nan 0.000 0.449 61 I N 0.947 121.534 120.570 0.028 0.000 2.179 61 I HA -0.265 3.905 4.170 0.000 0.000 0.242 61 I C 2.591 178.775 176.117 0.113 0.000 1.088 61 I CA 0.925 62.277 61.300 0.087 0.000 1.357 61 I CB -0.358 37.653 38.000 0.019 0.000 1.051 61 I HN 0.074 nan 8.210 nan 0.000 0.409 62 A N 1.141 123.993 122.820 0.054 0.000 1.865 62 A HA -0.280 4.040 4.320 0.000 0.000 0.217 62 A C 2.707 180.307 177.584 0.026 0.000 1.191 62 A CA 2.798 54.857 52.037 0.037 0.000 0.623 62 A CB -1.136 17.877 19.000 0.022 0.000 0.826 62 A HN 0.398 nan 8.150 nan 0.000 0.444 63 R N -0.745 119.769 120.500 0.023 0.000 2.091 63 R HA 0.057 4.398 4.340 0.000 0.000 0.238 63 R C 2.584 178.879 176.300 -0.008 0.000 1.136 63 R CA 2.472 58.577 56.100 0.008 0.000 0.959 63 R CB -1.762 nan 30.300 nan 0.000 0.856 63 R HN 0.993 nan 8.270 nan 0.000 0.437 64 A N 1.034 123.867 122.820 0.021 0.000 1.858 64 A HA -0.049 4.271 4.320 0.000 0.000 0.216 64 A C 2.697 180.164 177.584 -0.196 0.000 1.190 64 A CA 2.625 54.645 52.037 -0.028 0.000 0.617 64 A CB -0.891 18.219 19.000 0.183 0.000 0.827 64 A HN 1.064 nan 8.150 nan 0.000 0.443 65 V N -2.156 117.683 119.914 -0.125 0.000 2.407 65 V HA -0.182 3.938 4.120 0.000 0.000 0.248 65 V C 2.172 178.168 176.094 -0.165 0.000 1.055 65 V CA 2.199 64.379 62.300 -0.200 0.000 1.049 65 V CB -1.375 30.432 31.823 -0.026 0.000 0.662 65 V HN 0.213 nan 8.190 nan 0.000 0.455 66 V N 0.352 120.205 119.914 -0.101 0.000 2.323 66 V HA -0.200 3.920 4.120 0.000 0.000 0.244 66 V C 2.708 178.738 176.094 -0.106 0.000 1.041 66 V CA 2.304 64.550 62.300 -0.090 0.000 1.025 66 V CB -0.709 31.088 31.823 -0.042 0.000 0.656 66 V HN 0.588 nan 8.190 nan 0.000 0.451 67 E N 0.683 120.822 120.200 -0.101 0.000 2.118 67 E HA -0.207 4.143 4.350 0.000 0.000 0.195 67 E C 2.179 178.699 176.600 -0.133 0.000 0.992 67 E CA 1.738 58.079 56.400 -0.098 0.000 0.804 67 E CB -0.154 29.497 29.700 -0.081 0.000 0.741 67 E HN 0.622 nan 8.360 nan 0.000 0.458 68 K N -0.028 120.254 120.400 -0.198 0.000 2.487 68 K HA 0.195 4.515 4.320 0.000 0.000 0.192 68 K C 1.275 177.759 176.600 -0.193 0.000 1.027 68 K CA 1.037 57.187 56.287 -0.229 0.000 1.054 68 K CB -0.928 31.341 32.500 -0.384 0.000 0.824 68 K HN 0.323 nan 8.250 nan 0.000 0.510 69 R N -0.933 119.466 120.500 -0.169 0.000 3.878 69 R HA -0.172 4.168 4.340 0.000 0.000 0.330 69 R C 1.384 177.587 176.300 -0.161 0.000 1.186 69 R CA 1.541 57.545 56.100 -0.160 0.000 0.885 69 R CB -3.247 26.969 30.300 -0.141 0.000 1.377 69 R HN 0.572 nan 8.270 nan 0.000 0.523 70 L N -1.317 119.803 121.223 -0.171 0.000 2.492 70 L HA 0.518 4.858 4.340 0.000 0.000 0.223 70 L C 1.325 178.126 176.870 -0.115 0.000 1.132 70 L CA 1.198 55.955 54.840 -0.139 0.000 0.850 70 L CB 0.362 42.329 42.059 -0.153 0.000 0.966 70 L HN 0.876 nan 8.230 nan 0.000 0.454 71 A N -1.712 121.029 122.820 -0.130 0.000 2.549 71 A HA 0.725 5.045 4.320 0.000 0.000 0.297 71 A C 0.333 177.815 177.584 -0.169 0.000 1.061 71 A CA 0.023 51.987 52.037 -0.121 0.000 0.690 71 A CB 1.132 20.088 19.000 -0.073 0.000 1.287 71 A HN -0.038 nan 8.150 nan 0.000 0.402 72 A N -0.001 122.689 122.820 -0.217 0.000 1.898 72 A HA 0.402 4.722 4.320 0.000 0.000 0.214 72 A C 1.149 178.673 177.584 -0.101 0.000 1.183 72 A CA 1.750 53.563 52.037 -0.373 0.000 0.622 72 A CB -0.943 17.672 19.000 -0.643 0.000 0.824 72 A HN 2.469 nan 8.150 nan 0.000 0.444 73 C N -4.407 114.905 119.300 0.021 0.000 3.275 73 C HA 0.684 5.145 4.460 0.000 0.000 0.340 73 C C -1.248 173.777 174.990 0.059 0.000 1.366 73 C CA -0.877 58.203 59.018 0.102 0.000 1.227 73 C CB 0.956 28.841 27.740 0.242 0.000 1.512 73 C HN 0.390 nan 8.230 nan 0.000 0.461 74 V N 2.606 122.550 119.914 0.050 0.000 2.686 74 V HA 0.544 4.664 4.120 0.000 0.000 0.306 74 V C -1.035 175.071 176.094 0.019 0.000 1.065 74 V CA -0.308 62.002 62.300 0.016 0.000 0.894 74 V CB 2.006 33.834 31.823 0.008 0.000 1.004 74 V HN 0.893 nan 8.190 nan 0.000 0.424 75 N N 3.567 122.266 118.700 -0.002 0.000 2.421 75 N HA 0.614 5.354 4.740 0.000 0.000 0.285 75 N C -1.124 174.391 175.510 0.008 0.000 1.027 75 N CA -0.437 52.616 53.050 0.006 0.000 0.918 75 N CB 2.427 40.916 38.487 0.003 0.000 1.152 75 N HN 0.410 nan 8.380 nan 0.000 0.485 76 L N 2.849 124.085 121.223 0.021 0.000 2.272 76 L HA 0.505 4.845 4.340 0.000 0.000 0.289 76 L C 0.015 176.909 176.870 0.040 0.000 1.032 76 L CA -0.236 54.622 54.840 0.030 0.000 0.810 76 L CB 1.006 43.080 42.059 0.025 0.000 1.205 76 L HN 0.398 nan 8.230 nan 0.000 0.422 77 I N 6.303 126.907 120.570 0.058 0.000 2.328 77 I HA 0.392 4.562 4.170 0.000 0.000 0.287 77 I C -2.080 174.070 176.117 0.056 0.000 1.012 77 I CA -1.548 59.790 61.300 0.063 0.000 1.195 77 I CB 1.282 39.337 38.000 0.091 0.000 1.350 77 I HN 0.437 nan 8.210 nan 0.000 0.464 78 P HA 0.278 nan 4.420 nan 0.000 0.301 78 P C -0.232 177.090 177.300 0.037 0.000 1.309 78 P CA -0.042 63.080 63.100 0.037 0.000 0.782 78 P CB 0.776 32.493 31.700 0.028 0.000 1.282 79 Q N -1.612 118.208 119.800 0.033 0.000 2.468 79 Q HA -0.174 4.166 4.340 0.000 0.000 0.289 79 Q C -0.139 175.882 176.000 0.034 0.000 1.299 79 Q CA 1.335 57.157 55.803 0.031 0.000 0.838 79 Q CB -2.968 25.785 28.738 0.025 0.000 1.195 79 Q HN 0.452 nan 8.270 nan 0.000 0.456 80 I N 1.060 121.656 120.570 0.042 0.000 2.440 80 I HA 0.466 4.636 4.170 0.000 0.000 0.294 80 I C 0.634 176.780 176.117 0.048 0.000 0.995 80 I CA -0.583 60.744 61.300 0.046 0.000 1.306 80 I CB 2.160 40.193 38.000 0.055 0.000 1.407 80 I HN 0.365 nan 8.210 nan 0.000 0.501 81 T N 4.283 118.862 114.554 0.042 0.000 2.772 81 T HA 0.280 4.630 4.350 0.000 0.000 0.288 81 T C -0.155 174.578 174.700 0.056 0.000 0.994 81 T CA -0.483 61.643 62.100 0.044 0.000 0.951 81 T CB 1.027 69.911 68.868 0.028 0.000 0.933 81 T HN 0.452 nan 8.240 nan 0.000 0.447 82 S N 2.839 118.592 115.700 0.089 0.000 2.508 82 S HA 0.600 5.070 4.470 0.000 0.000 0.284 82 S C -0.232 174.456 174.600 0.147 0.000 1.192 82 S CA -0.620 57.660 58.200 0.133 0.000 1.070 82 S CB 0.340 63.642 63.200 0.170 0.000 1.004 82 S HN 0.510 nan 8.310 nan 0.000 0.493 83 I N 4.429 125.077 120.570 0.130 0.000 2.439 83 I HA 0.449 4.619 4.170 0.000 0.000 0.285 83 I C -0.929 175.252 176.117 0.107 0.000 1.021 83 I CA -0.461 60.853 61.300 0.024 0.000 1.091 83 I CB 0.915 38.910 38.000 -0.008 0.000 1.242 83 I HN 0.683 nan 8.210 nan 0.000 0.439 84 Y N 2.602 122.900 120.300 -0.003 0.000 2.597 84 Y HA 0.645 5.195 4.550 0.000 0.000 0.340 84 Y C -0.842 175.089 175.900 0.051 0.000 1.097 84 Y CA -1.250 56.854 58.100 0.007 0.000 1.037 84 Y CB 1.068 39.511 38.460 -0.028 0.000 1.305 84 Y HN 0.423 nan 8.280 nan 0.000 0.463 85 E N 2.635 122.958 120.200 0.206 0.000 2.197 85 E HA 0.161 4.512 4.350 0.000 0.000 0.281 85 E C -1.827 175.000 176.600 0.378 0.000 0.995 85 E CA -0.716 55.786 56.400 0.170 0.000 0.808 85 E CB 1.120 30.883 29.700 0.105 0.000 1.093 85 E HN 0.813 nan 8.360 nan 0.000 0.394 86 W N 3.894 125.227 121.300 0.054 0.000 2.781 86 W HA 0.293 4.953 4.660 -0.000 0.000 0.333 86 W C -0.235 176.304 176.519 0.033 0.000 1.047 86 W CA -0.208 57.190 57.345 0.088 0.000 1.236 86 W CB 1.127 30.669 29.460 0.137 0.000 1.394 86 W HN 0.725 nan 8.180 nan 0.000 0.466 87 K N 3.310 123.349 120.400 -0.601 0.000 3.177 87 K HA -0.132 4.188 4.320 0.000 0.000 0.266 87 K C 0.879 177.310 176.600 -0.283 0.000 0.937 87 K CA 2.443 58.345 56.287 -0.642 0.000 0.702 87 K CB -2.176 29.731 32.500 -0.988 0.000 1.365 87 K HN 2.048 nan 8.250 nan 0.000 0.466 88 G N -3.069 105.640 108.800 -0.151 0.000 2.579 88 G HA2 0.161 4.121 3.960 0.000 0.000 0.222 88 G HA3 0.161 4.121 3.960 0.000 0.000 0.222 88 G C 0.876 175.751 174.900 -0.041 0.000 1.201 88 G CA 1.443 46.494 45.100 -0.082 0.000 0.710 88 G HN 2.242 nan 8.290 nan 0.000 0.516 89 K N 0.526 120.905 120.400 -0.035 0.000 2.087 89 K HA 0.849 5.170 4.320 0.000 0.000 0.255 89 K C 0.066 176.669 176.600 0.005 0.000 0.988 89 K CA -0.144 56.136 56.287 -0.011 0.000 0.915 89 K CB 0.802 33.297 32.500 -0.007 0.000 1.043 89 K HN 0.725 nan 8.250 nan 0.000 0.457 90 I N 2.585 123.136 120.570 -0.030 0.000 2.315 90 I HA 0.217 4.387 4.170 0.000 0.000 0.291 90 I C -0.062 175.959 176.117 -0.161 0.000 1.006 90 I CA -0.682 60.567 61.300 -0.085 0.000 1.265 90 I CB 1.506 39.467 38.000 -0.066 0.000 1.387 90 I HN 0.649 nan 8.210 nan 0.000 0.475 91 E N 6.400 126.377 120.200 -0.371 0.000 2.222 91 E HA 0.472 4.822 4.350 0.000 0.000 0.272 91 E C -0.839 175.467 176.600 -0.489 0.000 0.982 91 E CA -0.601 55.525 56.400 -0.456 0.000 0.842 91 E CB 1.894 31.224 29.700 -0.617 0.000 1.144 91 E HN 0.481 nan 8.360 nan 0.000 0.397 92 E N 1.345 121.398 120.200 -0.244 0.000 2.224 92 E HA 0.410 4.760 4.350 0.000 0.000 0.265 92 E C -1.260 175.322 176.600 -0.029 0.000 0.878 92 E CA -0.570 55.758 56.400 -0.120 0.000 0.759 92 E CB 1.628 31.291 29.700 -0.062 0.000 1.164 92 E HN 0.265 nan 8.360 nan 0.000 0.414 93 D N 0.555 120.989 120.400 0.057 0.000 2.601 93 D HA 0.274 4.914 4.640 0.000 0.000 0.230 93 D C -0.943 175.409 176.300 0.087 0.000 1.106 93 D CA -0.491 53.567 54.000 0.096 0.000 0.873 93 D CB 1.823 42.724 40.800 0.170 0.000 1.515 93 D HN 0.082 nan 8.370 nan 0.000 0.468 94 S N 1.010 116.754 115.700 0.072 0.000 2.528 94 S HA 0.365 4.835 4.470 0.000 0.000 0.277 94 S C -0.321 174.327 174.600 0.080 0.000 1.297 94 S CA -0.361 57.877 58.200 0.064 0.000 1.052 94 S CB 0.470 63.698 63.200 0.047 0.000 0.917 94 S HN 0.269 nan 8.310 nan 0.000 0.492 95 E N 0.970 121.216 120.200 0.077 0.000 2.446 95 E HA 0.574 4.924 4.350 0.000 0.000 0.276 95 E C -1.469 175.171 176.600 0.067 0.000 0.969 95 E CA -0.887 55.564 56.400 0.086 0.000 0.800 95 E CB 1.809 31.575 29.700 0.110 0.000 1.341 95 E HN 0.304 nan 8.360 nan 0.000 0.460 96 V N 1.607 121.560 119.914 0.065 0.000 2.680 96 V HA 0.392 4.512 4.120 0.000 0.000 0.309 96 V C -0.990 175.149 176.094 0.075 0.000 1.052 96 V CA -0.831 61.504 62.300 0.058 0.000 0.908 96 V CB 1.798 33.644 31.823 0.038 0.000 1.001 96 V HN 0.434 nan 8.190 nan 0.000 0.431 97 L N 4.973 126.249 121.223 0.089 0.000 2.322 97 L HA 0.677 5.017 4.340 0.000 0.000 0.281 97 L C -0.351 176.588 176.870 0.114 0.000 1.014 97 L CA -0.096 54.822 54.840 0.130 0.000 0.815 97 L CB 1.579 43.743 42.059 0.175 0.000 1.247 97 L HN 0.642 nan 8.230 nan 0.000 0.421 98 M N 5.776 125.437 119.600 0.100 0.000 2.238 98 M HA 0.438 4.918 4.480 0.000 0.000 0.350 98 M C -0.543 175.712 176.300 -0.074 0.000 1.138 98 M CA -0.146 55.169 55.300 0.026 0.000 1.040 98 M CB 1.677 34.284 32.600 0.012 0.000 1.639 98 M HN 0.582 nan 8.290 nan 0.000 0.451 99 M N 5.074 124.566 119.600 -0.179 0.000 2.047 99 M HA 0.506 4.986 4.480 0.000 0.000 0.342 99 M C -1.601 174.545 176.300 -0.257 0.000 1.058 99 M CA -0.307 54.708 55.300 -0.475 0.000 0.991 99 M CB 0.468 32.783 32.600 -0.474 0.000 1.474 99 M HN 0.643 nan 8.290 nan 0.000 0.419 100 I N 5.108 125.534 120.570 -0.240 0.000 2.321 100 I HA 0.317 4.487 4.170 0.000 0.000 0.291 100 I C -0.511 175.552 176.117 -0.090 0.000 0.998 100 I CA -0.662 60.572 61.300 -0.110 0.000 1.227 100 I CB 1.423 39.384 38.000 -0.066 0.000 1.368 100 I HN 0.580 nan 8.210 nan 0.000 0.466 101 K N 4.468 124.849 120.400 -0.032 0.000 2.265 101 K HA 0.629 4.949 4.320 0.000 0.000 0.267 101 K C -0.360 176.225 176.600 -0.025 0.000 0.994 101 K CA -0.381 55.911 56.287 0.008 0.000 0.860 101 K CB 1.927 34.494 32.500 0.111 0.000 1.099 101 K HN 0.553 nan 8.250 nan 0.000 0.448 102 T N 0.856 115.393 114.554 -0.029 0.000 2.739 102 T HA 0.174 4.524 4.350 0.000 0.000 0.303 102 T C -1.273 173.406 174.700 -0.035 0.000 1.389 102 T CA -0.747 61.315 62.100 -0.063 0.000 1.001 102 T CB 1.055 69.886 68.868 -0.060 0.000 1.436 102 T HN 0.555 nan 8.240 nan 0.000 0.500 103 Q N 0.995 120.763 119.800 -0.053 0.000 2.395 103 Q HA 0.225 4.565 4.340 0.000 0.000 0.271 103 Q C 1.020 177.018 176.000 -0.003 0.000 1.026 103 Q CA -0.012 55.778 55.803 -0.022 0.000 0.900 103 Q CB 0.792 29.505 28.738 -0.043 0.000 1.266 103 Q HN 0.675 nan 8.270 nan 0.000 0.430 104 S N 0.599 116.309 115.700 0.016 0.000 2.402 104 S HA -0.151 4.319 4.470 0.000 0.000 0.229 104 S C 1.873 176.476 174.600 0.006 0.000 1.021 104 S CA 1.244 59.455 58.200 0.018 0.000 0.974 104 S CB -0.066 63.149 63.200 0.025 0.000 0.800 104 S HN 0.788 nan 8.310 nan 0.000 0.484 105 S N 1.818 117.516 115.700 -0.004 0.000 2.442 105 S HA 0.058 4.528 4.470 0.000 0.000 0.236 105 S C 1.529 176.123 174.600 -0.011 0.000 1.007 105 S CA 0.708 58.903 58.200 -0.009 0.000 0.965 105 S CB -0.525 62.666 63.200 -0.015 0.000 0.773 105 S HN 0.427 nan 8.310 nan 0.000 0.504 106 L N 0.914 122.127 121.223 -0.017 0.000 2.558 106 L HA 0.161 4.501 4.340 0.000 0.000 0.225 106 L C 2.168 179.035 176.870 -0.005 0.000 1.128 106 L CA -0.007 54.821 54.840 -0.021 0.000 0.868 106 L CB -0.248 41.786 42.059 -0.042 0.000 1.006 106 L HN 0.191 nan 8.230 nan 0.000 0.454 107 V N 0.860 120.777 119.914 0.004 0.000 2.332 107 V HA -0.185 3.935 4.120 0.000 0.000 0.248 107 V C -0.141 175.967 176.094 0.024 0.000 1.055 107 V CA 2.022 64.332 62.300 0.017 0.000 1.038 107 V CB -1.404 30.433 31.823 0.023 0.000 0.651 107 V HN 0.364 nan 8.190 nan 0.000 0.450 108 P HA -0.163 nan 4.420 nan 0.000 0.215 108 P C 1.703 179.022 177.300 0.032 0.000 1.157 108 P CA 2.115 65.230 63.100 0.024 0.000 0.868 108 P CB -0.170 31.540 31.700 0.017 0.000 0.788 109 A N -0.768 122.067 122.820 0.026 0.000 1.933 109 A HA -0.168 4.152 4.320 0.000 0.000 0.218 109 A C 2.144 179.768 177.584 0.067 0.000 1.175 109 A CA 1.409 53.467 52.037 0.034 0.000 0.628 109 A CB -1.662 17.342 19.000 0.006 0.000 0.814 109 A HN 0.158 nan 8.150 nan 0.000 0.444 110 L N -0.157 121.098 121.223 0.054 0.000 2.017 110 L HA -0.121 4.219 4.340 0.000 0.000 0.208 110 L C 2.439 179.383 176.870 0.122 0.000 1.073 110 L CA 2.845 57.738 54.840 0.088 0.000 0.745 110 L CB -1.063 41.024 42.059 0.047 0.000 0.894 110 L HN 0.364 nan 8.230 nan 0.000 0.432 111 T N -0.456 114.144 114.554 0.076 0.000 2.708 111 T HA -0.163 4.187 4.350 0.000 0.000 0.266 111 T C 1.484 176.216 174.700 0.054 0.000 1.037 111 T CA 1.518 63.653 62.100 0.058 0.000 1.146 111 T CB -0.416 68.477 68.868 0.042 0.000 0.865 111 T HN 0.384 nan 8.240 nan 0.000 0.435 112 D N 0.566 121.007 120.400 0.067 0.000 2.104 112 D HA -0.077 4.563 4.640 0.000 0.000 0.194 112 D C 1.664 178.008 176.300 0.074 0.000 0.994 112 D CA 0.834 54.871 54.000 0.062 0.000 0.830 112 D CB -0.550 40.291 40.800 0.068 0.000 0.959 112 D HN 0.398 nan 8.370 nan 0.000 0.452 113 F N 1.182 121.124 119.950 -0.013 0.000 2.102 113 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 113 F C 2.197 177.978 175.800 -0.031 0.000 1.105 113 F CA 1.065 59.052 58.000 -0.023 0.000 1.239 113 F CB -0.098 38.885 39.000 -0.029 0.000 0.991 113 F HN -0.206 nan 8.300 nan 0.000 0.474 114 V N 1.206 121.022 119.914 -0.164 0.000 2.407 114 V HA -0.300 3.820 4.120 0.000 0.000 0.248 114 V C 2.467 178.413 176.094 -0.248 0.000 1.055 114 V CA 2.098 64.243 62.300 -0.258 0.000 1.049 114 V CB -0.750 31.040 31.823 -0.054 0.000 0.662 114 V HN 0.317 nan 8.190 nan 0.000 0.455 115 R N 0.851 121.270 120.500 -0.135 0.000 2.080 115 R HA -0.089 4.251 4.340 0.000 0.000 0.236 115 R C 1.450 177.696 176.300 -0.090 0.000 1.137 115 R CA 1.413 57.467 56.100 -0.076 0.000 0.943 115 R CB -0.473 29.815 30.300 -0.021 0.000 0.846 115 R HN 0.662 nan 8.270 nan 0.000 0.431 116 S N -0.260 115.359 115.700 -0.136 0.000 2.579 116 S HA 0.168 4.638 4.470 0.000 0.000 0.275 116 S C 1.186 175.529 174.600 -0.428 0.000 1.345 116 S CA -0.324 57.794 58.200 -0.138 0.000 1.031 116 S CB 1.901 65.044 63.200 -0.094 0.000 0.892 116 S HN 0.179 nan 8.310 nan 0.000 0.529 117 V N 1.215 120.769 119.914 -0.599 0.000 0.499 117 V HA -0.310 3.811 4.120 0.000 0.000 0.071 117 V C 0.665 176.151 176.094 -1.015 0.000 2.785 117 V CA 1.499 63.262 62.300 -0.895 0.000 3.791 117 V CB -3.132 28.278 31.823 -0.688 0.000 1.149 117 V HN 1.506 nan 8.190 nan 0.000 1.156 118 H N -1.401 117.557 119.070 -0.185 0.000 2.415 118 H HA -0.170 4.386 4.556 0.000 0.000 0.323 118 H C -0.838 174.389 175.328 -0.169 0.000 1.035 118 H CA 0.557 56.523 56.048 -0.136 0.000 1.098 118 H CB -1.648 28.056 29.762 -0.095 0.000 1.575 118 H HN 0.532 nan 8.280 nan 0.000 0.387 119 P HA -0.148 nan 4.420 nan 0.000 0.216 119 P C 0.074 177.061 177.300 -0.521 0.000 1.153 119 P CA 1.635 64.513 63.100 -0.370 0.000 0.858 119 P CB 0.195 31.669 31.700 -0.377 0.000 0.789 120 Y N -2.368 117.908 120.300 -0.040 0.000 2.669 120 Y HA 0.275 4.825 4.550 0.000 0.000 0.335 120 Y C 1.904 177.782 175.900 -0.037 0.000 1.116 120 Y CA -0.952 57.113 58.100 -0.058 0.000 1.081 120 Y CB 0.371 38.766 38.460 -0.107 0.000 1.297 120 Y HN -0.288 nan 8.280 nan 0.000 0.484 121 E N 0.029 120.304 120.200 0.124 0.000 2.038 121 E HA -0.066 4.284 4.350 0.000 0.000 0.195 121 E C -0.491 176.137 176.600 0.046 0.000 1.000 121 E CA 1.463 57.895 56.400 0.053 0.000 0.803 121 E CB 0.084 29.796 29.700 0.020 0.000 0.750 121 E HN 0.182 nan 8.360 nan 0.000 0.448 122 V N 1.303 121.237 119.914 0.032 0.000 2.293 122 V HA 0.401 4.521 4.120 0.000 0.000 0.275 122 V C -0.282 175.832 176.094 0.033 0.000 1.021 122 V CA -0.688 61.619 62.300 0.012 0.000 0.815 122 V CB 1.022 32.830 31.823 -0.026 0.000 1.025 122 V HN 0.158 nan 8.190 nan 0.000 0.448 123 A N 3.558 126.414 122.820 0.060 0.000 2.366 123 A HA 0.451 4.771 4.320 0.000 0.000 0.272 123 A C 0.340 177.955 177.584 0.052 0.000 1.135 123 A CA -0.317 51.774 52.037 0.089 0.000 0.804 123 A CB 0.248 19.278 19.000 0.050 0.000 1.064 123 A HN 0.901 nan 8.150 nan 0.000 0.499 124 E N 2.267 122.503 120.200 0.060 0.000 2.220 124 E HA 0.376 4.726 4.350 0.000 0.000 0.272 124 E C -1.229 175.411 176.600 0.066 0.000 1.099 124 E CA -0.071 56.355 56.400 0.043 0.000 0.907 124 E CB 0.274 29.995 29.700 0.034 0.000 1.022 124 E HN 0.342 nan 8.360 nan 0.000 0.428 125 V N 7.377 127.327 119.914 0.060 0.000 2.488 125 V HA 0.348 4.468 4.120 0.000 0.000 0.293 125 V C -0.205 175.937 176.094 0.080 0.000 1.027 125 V CA -0.746 61.598 62.300 0.074 0.000 0.862 125 V CB 0.919 32.775 31.823 0.055 0.000 1.008 125 V HN 0.618 nan 8.190 nan 0.000 0.428 126 I N 1.708 122.349 120.570 0.118 0.000 2.498 126 I HA 1.018 5.188 4.170 0.000 0.000 0.290 126 I C -0.162 176.049 176.117 0.156 0.000 1.032 126 I CA -0.849 60.524 61.300 0.120 0.000 1.073 126 I CB 2.186 40.252 38.000 0.111 0.000 1.251 126 I HN 0.554 nan 8.210 nan 0.000 0.426 127 A N 7.511 130.400 122.820 0.115 0.000 2.303 127 A HA 0.849 5.169 4.320 0.000 0.000 0.320 127 A C -0.806 176.847 177.584 0.116 0.000 1.192 127 A CA -0.609 51.492 52.037 0.107 0.000 0.821 127 A CB 1.030 20.072 19.000 0.069 0.000 1.188 127 A HN 0.792 nan 8.150 nan 0.000 0.492 128 L N 4.296 125.603 121.223 0.140 0.000 2.322 128 L HA 0.507 4.847 4.340 0.000 0.000 0.281 128 L C -2.232 174.705 176.870 0.112 0.000 1.014 128 L CA -2.034 52.887 54.840 0.135 0.000 0.815 128 L CB 2.444 44.618 42.059 0.192 0.000 1.247 128 L HN 0.504 nan 8.230 nan 0.000 0.421 129 P HA 0.162 nan 4.420 nan 0.000 0.284 129 P C -0.738 176.636 177.300 0.123 0.000 1.253 129 P CA -0.380 62.781 63.100 0.101 0.000 0.800 129 P CB 1.702 33.450 31.700 0.080 0.000 0.961 130 V N 3.949 123.960 119.914 0.161 0.000 2.368 130 V HA 0.085 4.205 4.120 0.000 0.000 0.266 130 V C 1.816 178.069 176.094 0.265 0.000 1.045 130 V CA 0.187 62.599 62.300 0.187 0.000 0.899 130 V CB 0.364 32.297 31.823 0.184 0.000 1.006 130 V HN 0.685 nan 8.190 nan 0.000 0.470 131 E N 3.602 123.921 120.200 0.199 0.000 2.076 131 E HA -0.023 4.327 4.350 0.000 0.000 0.190 131 E C 0.451 177.226 176.600 0.291 0.000 0.979 131 E CA 0.852 57.374 56.400 0.204 0.000 0.807 131 E CB 0.425 30.198 29.700 0.121 0.000 0.761 131 E HN 0.801 nan 8.360 nan 0.000 0.454 132 Q N -1.845 118.076 119.800 0.202 0.000 2.553 132 Q HA 0.644 4.985 4.340 0.000 0.000 0.293 132 Q C -0.556 175.462 176.000 0.030 0.000 1.038 132 Q CA -0.669 55.223 55.803 0.150 0.000 0.777 132 Q CB 2.599 31.400 28.738 0.106 0.000 1.487 132 Q HN 0.202 nan 8.270 nan 0.000 0.426 133 G N 0.721 109.509 108.800 -0.020 0.000 2.323 133 G HA2 0.069 4.030 3.960 0.000 0.000 0.291 133 G HA3 0.069 4.030 3.960 0.000 0.000 0.291 133 G C -1.752 173.135 174.900 -0.022 0.000 1.278 133 G CA -0.902 44.168 45.100 -0.050 0.000 0.860 133 G HN 0.416 nan 8.290 nan 0.000 0.504 134 N N 0.432 119.121 118.700 -0.017 0.000 2.399 134 N HA 0.217 4.957 4.740 0.000 0.000 0.259 134 N C 1.045 176.608 175.510 0.089 0.000 1.160 134 N CA -0.529 52.546 53.050 0.042 0.000 0.946 134 N CB 0.160 38.655 38.487 0.013 0.000 1.156 134 N HN 0.467 nan 8.380 nan 0.000 0.489 135 F N 6.761 126.700 119.950 -0.018 0.000 2.065 135 F HA -0.080 4.447 4.527 0.000 0.000 0.298 135 F C -0.801 175.023 175.800 0.040 0.000 1.112 135 F CA 1.289 59.282 58.000 -0.013 0.000 1.212 135 F CB -0.717 38.299 39.000 0.027 0.000 0.975 135 F HN 0.475 nan 8.300 nan 0.000 0.476 136 P HA -0.288 nan 4.420 nan 0.000 0.217 136 P C 1.341 178.607 177.300 -0.058 0.000 1.162 136 P CA 2.205 65.256 63.100 -0.081 0.000 0.901 136 P CB -0.494 31.235 31.700 0.049 0.000 0.793 137 Y N 0.063 120.314 120.300 -0.081 0.000 2.181 137 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 137 Y C 2.186 178.096 175.900 0.017 0.000 1.146 137 Y CA 1.442 59.541 58.100 -0.001 0.000 1.164 137 Y CB -0.962 37.480 38.460 -0.029 0.000 0.982 137 Y HN -0.217 nan 8.280 nan 0.000 0.515 138 L N -0.013 121.212 121.223 0.003 0.000 2.083 138 L HA -0.263 4.077 4.340 0.000 0.000 0.209 138 L C 2.617 179.350 176.870 -0.228 0.000 1.083 138 L CA 1.839 56.586 54.840 -0.155 0.000 0.752 138 L CB -0.662 41.158 42.059 -0.399 0.000 0.899 138 L HN 0.296 nan 8.230 nan 0.000 0.433 139 Q N -0.651 118.909 119.800 -0.400 0.000 2.119 139 Q HA -0.262 4.078 4.340 0.000 0.000 0.201 139 Q C 2.115 177.999 176.000 -0.193 0.000 0.972 139 Q CA 1.850 57.425 55.803 -0.379 0.000 0.847 139 Q CB -0.228 28.134 28.738 -0.626 0.000 0.903 139 Q HN 0.529 nan 8.270 nan 0.000 0.433 140 W N -0.141 120.963 121.300 -0.326 0.000 2.358 140 W HA -0.197 4.463 4.660 0.000 0.000 0.303 140 W C 1.676 178.012 176.519 -0.306 0.000 1.208 140 W CA 1.469 58.637 57.345 -0.295 0.000 1.274 140 W CB -0.383 28.880 29.460 -0.329 0.000 1.138 140 W HN -0.064 nan 8.180 nan 0.000 0.515 141 V N 1.351 120.988 119.914 -0.462 0.000 2.392 141 V HA -0.312 3.808 4.120 0.000 0.000 0.249 141 V C 2.594 178.417 176.094 -0.453 0.000 1.059 141 V CA 2.365 64.305 62.300 -0.599 0.000 1.051 141 V CB -0.996 30.631 31.823 -0.327 0.000 0.658 141 V HN 0.243 nan 8.190 nan 0.000 0.455 142 R N -0.357 119.967 120.500 -0.292 0.000 2.066 142 R HA -0.173 4.167 4.340 0.000 0.000 0.232 142 R C 2.459 178.612 176.300 -0.246 0.000 1.131 142 R CA 1.739 57.716 56.100 -0.205 0.000 0.955 142 R CB -0.206 30.029 30.300 -0.110 0.000 0.851 142 R HN 0.577 nan 8.270 nan 0.000 0.432 143 Q N -0.075 119.562 119.800 -0.272 0.000 2.061 143 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 143 Q C 1.952 177.774 176.000 -0.296 0.000 0.984 143 Q CA 2.075 57.738 55.803 -0.233 0.000 0.846 143 Q CB -0.077 28.563 28.738 -0.163 0.000 0.902 143 Q HN 0.395 nan 8.270 nan 0.000 0.421 144 V N -1.928 117.683 119.914 -0.506 0.000 3.573 144 V HA 0.035 4.155 4.120 0.000 0.000 0.270 144 V C 1.407 177.285 176.094 -0.360 0.000 1.221 144 V CA 1.342 63.357 62.300 -0.474 0.000 1.163 144 V CB -0.443 30.930 31.823 -0.749 0.000 0.847 144 V HN 0.406 nan 8.190 nan 0.000 0.468 145 T N -4.197 110.170 114.554 -0.312 0.000 3.043 145 T HA 0.439 4.789 4.350 0.000 0.000 0.272 145 T C 0.709 175.314 174.700 -0.158 0.000 0.990 145 T CA 0.657 62.623 62.100 -0.224 0.000 0.897 145 T CB -0.197 68.540 68.868 -0.218 0.000 1.111 145 T HN 0.895 nan 8.240 nan 0.000 0.529 146 E N 0.000 120.112 120.200 -0.147 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 146 E CB 0.000 nan 29.700 nan 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440