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 2xfz_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.286 177.300 -0.023 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 3 I N -0.408 120.152 120.570 -0.017 0.000 2.354 3 I HA 0.551 4.721 4.170 -0.000 0.000 0.286 3 I C 0.209 176.323 176.117 -0.005 0.000 1.007 3 I CA -0.735 60.560 61.300 -0.007 0.000 1.167 3 I CB 1.427 39.425 38.000 -0.003 0.000 1.320 3 I HN 0.358 nan 8.210 nan 0.000 0.458 4 T N 1.918 116.470 114.554 -0.003 0.000 2.934 4 T HA 0.115 4.465 4.350 -0.000 0.000 0.306 4 T C 0.963 175.663 174.700 0.000 0.000 1.042 4 T CA -0.318 61.781 62.100 -0.002 0.000 1.145 4 T CB 0.822 69.689 68.868 -0.002 0.000 0.982 4 T HN 0.794 nan 8.240 nan 0.000 0.544 5 K N 2.108 122.509 120.400 0.000 0.000 2.173 5 K HA -0.231 4.088 4.320 -0.000 0.000 0.207 5 K C 2.033 178.635 176.600 0.004 0.000 1.046 5 K CA 2.021 58.310 56.287 0.002 0.000 0.929 5 K CB -0.182 32.319 32.500 0.002 0.000 0.720 5 K HN 0.676 nan 8.250 nan 0.000 0.453 6 E N 1.306 121.508 120.200 0.002 0.000 2.015 6 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 6 E C 1.861 178.463 176.600 0.003 0.000 0.991 6 E CA 1.290 57.691 56.400 0.002 0.000 0.802 6 E CB -0.149 29.551 29.700 0.000 0.000 0.759 6 E HN 0.314 nan 8.360 nan 0.000 0.447 7 E N 0.804 121.007 120.200 0.004 0.000 2.136 7 E HA -0.311 4.039 4.350 -0.000 0.000 0.202 7 E C 2.023 178.631 176.600 0.014 0.000 1.019 7 E CA 1.501 57.905 56.400 0.008 0.000 0.819 7 E CB -0.163 29.543 29.700 0.009 0.000 0.739 7 E HN 0.142 nan 8.360 nan 0.000 0.458 8 K N 0.580 120.989 120.400 0.014 0.000 1.991 8 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 8 K C 2.306 178.919 176.600 0.023 0.000 1.049 8 K CA 1.530 57.830 56.287 0.021 0.000 0.932 8 K CB 0.073 32.582 32.500 0.015 0.000 0.717 8 K HN -0.024 nan 8.250 nan 0.000 0.441 9 Q N 1.070 120.878 119.800 0.014 0.000 2.062 9 Q HA -0.246 4.094 4.340 -0.000 0.000 0.209 9 Q C 2.069 178.071 176.000 0.004 0.000 0.996 9 Q CA 1.794 57.602 55.803 0.010 0.000 0.859 9 Q CB -0.549 28.192 28.738 0.005 0.000 0.920 9 Q HN 0.229 nan 8.270 nan 0.000 0.415 10 K N 0.638 121.037 120.400 -0.002 0.000 2.077 10 K HA -0.171 4.149 4.320 -0.000 0.000 0.213 10 K C 1.988 178.572 176.600 -0.028 0.000 1.051 10 K CA 1.699 57.975 56.287 -0.019 0.000 0.929 10 K CB -0.509 31.983 32.500 -0.014 0.000 0.715 10 K HN 0.101 nan 8.250 nan 0.000 0.451 11 V N 0.878 120.802 119.914 0.017 0.000 2.270 11 V HA -0.232 3.887 4.120 -0.000 0.000 0.245 11 V C 2.307 178.457 176.094 0.094 0.000 1.043 11 V CA 2.088 64.434 62.300 0.078 0.000 1.014 11 V CB -0.470 31.439 31.823 0.145 0.000 0.645 11 V HN 0.294 nan 8.190 nan 0.000 0.447 12 I N -0.299 120.313 120.570 0.071 0.000 2.076 12 I HA -0.267 3.903 4.170 -0.000 0.000 0.237 12 I C 1.671 177.797 176.117 0.013 0.000 1.059 12 I CA 1.403 62.737 61.300 0.057 0.000 1.317 12 I CB -0.565 37.453 38.000 0.030 0.000 1.037 12 I HN 0.278 nan 8.210 nan 0.000 0.398 13 Q N 0.691 120.484 119.800 -0.011 0.000 2.800 13 Q HA -0.081 4.259 4.340 -0.000 0.000 0.261 13 Q C 0.551 176.504 176.000 -0.079 0.000 1.093 13 Q CA 0.580 56.364 55.803 -0.031 0.000 0.943 13 Q CB -0.093 28.633 28.738 -0.020 0.000 1.591 13 Q HN 0.412 nan 8.270 nan 0.000 0.429 14 E N -2.046 118.080 120.200 -0.123 0.000 2.586 14 E HA 0.087 4.437 4.350 -0.000 0.000 0.225 14 E C 0.114 176.491 176.600 -0.371 0.000 1.064 14 E CA 0.318 56.547 56.400 -0.287 0.000 1.695 14 E CB -0.557 28.889 29.700 -0.423 0.000 2.917 14 E HN 0.299 nan 8.360 nan 0.000 1.096 15 F N 1.489 121.416 119.950 -0.038 0.000 2.622 15 F HA 0.555 5.082 4.527 -0.000 0.000 0.288 15 F C 1.202 176.956 175.800 -0.077 0.000 1.120 15 F CA 0.091 58.063 58.000 -0.047 0.000 1.423 15 F CB 0.245 39.220 39.000 -0.041 0.000 1.127 15 F HN 0.038 nan 8.300 nan 0.000 0.588 16 A N 1.126 123.981 122.820 0.059 0.000 2.624 16 A HA -0.094 4.226 4.320 -0.000 0.000 0.231 16 A C 1.300 178.800 177.584 -0.141 0.000 1.034 16 A CA -0.128 51.852 52.037 -0.095 0.000 0.754 16 A CB 0.280 19.208 19.000 -0.120 0.000 0.953 16 A HN 0.252 nan 8.150 nan 0.000 0.509 17 R N 0.533 120.842 120.500 -0.318 0.000 2.189 17 R HA 0.072 4.412 4.340 -0.000 0.000 0.218 17 R C -0.190 176.056 176.300 -0.089 0.000 1.074 17 R CA 1.047 57.017 56.100 -0.216 0.000 0.991 17 R CB -0.956 29.198 30.300 -0.244 0.000 0.883 17 R HN 0.860 nan 8.270 nan 0.000 0.457 18 F N -3.305 116.667 119.950 0.037 0.000 2.725 18 F HA 0.519 5.046 4.527 -0.000 0.000 0.309 18 F C -3.151 172.663 175.800 0.022 0.000 1.132 18 F CA -3.910 54.105 58.000 0.025 0.000 0.957 18 F CB 0.345 39.359 39.000 0.023 0.000 1.286 18 F HN -0.323 nan 8.300 nan 0.000 0.440 19 P HA 0.339 nan 4.420 nan 0.000 0.265 19 P C 0.771 178.280 177.300 0.348 0.000 1.187 19 P CA 2.218 65.450 63.100 0.220 0.000 0.766 19 P CB 0.779 32.563 31.700 0.140 0.000 0.820 20 G N 2.082 111.008 108.800 0.209 0.000 2.268 20 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.240 20 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.240 20 G C 0.309 175.345 174.900 0.228 0.000 1.010 20 G CA 0.054 45.287 45.100 0.222 0.000 0.618 20 G HN 0.647 nan 8.290 nan 0.000 0.516 21 D N 2.100 122.564 120.400 0.106 0.000 2.357 21 D HA 0.386 5.026 4.640 -0.000 0.000 0.265 21 D C 1.651 177.887 176.300 -0.106 0.000 1.334 21 D CA 0.963 54.822 54.000 -0.236 0.000 0.984 21 D CB 0.130 40.327 40.800 -1.006 0.000 1.077 21 D HN 0.464 nan 8.370 nan 0.000 0.514 22 T N 0.164 114.709 114.554 -0.015 0.000 3.174 22 T HA 0.452 4.802 4.350 -0.000 0.000 0.269 22 T C 0.929 175.624 174.700 -0.009 0.000 1.017 22 T CA -0.070 62.027 62.100 -0.006 0.000 0.899 22 T CB 0.809 69.688 68.868 0.019 0.000 1.077 22 T HN 0.229 nan 8.240 nan 0.000 0.552 23 G N 0.998 109.784 108.800 -0.023 0.000 2.851 23 G HA2 0.540 4.500 3.960 -0.000 0.000 0.208 23 G HA3 0.540 4.500 3.960 -0.000 0.000 0.208 23 G C -0.004 174.877 174.900 -0.033 0.000 1.894 23 G CA 0.219 45.311 45.100 -0.014 0.000 0.732 23 G HN 0.837 nan 8.290 nan 0.000 0.802 24 S N -2.011 113.673 115.700 -0.026 0.000 3.722 24 S HA -0.215 4.255 4.470 -0.000 0.000 0.687 24 S C 1.482 176.078 174.600 -0.006 0.000 1.930 24 S CA 2.131 60.316 58.200 -0.024 0.000 2.028 24 S CB -1.249 61.900 63.200 -0.085 0.000 0.336 24 S HN 1.861 nan 8.310 nan 0.000 1.368 25 T N -0.626 113.941 114.554 0.023 0.000 2.904 25 T HA 0.199 4.549 4.350 -0.000 0.000 0.243 25 T C 1.469 176.160 174.700 -0.015 0.000 1.024 25 T CA 1.221 63.342 62.100 0.036 0.000 1.158 25 T CB -0.806 68.137 68.868 0.126 0.000 0.867 25 T HN 0.715 nan 8.240 nan 0.000 0.429 26 E N 0.743 120.930 120.200 -0.022 0.000 2.284 26 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 26 E C 2.019 178.543 176.600 -0.127 0.000 1.008 26 E CA 1.119 57.470 56.400 -0.082 0.000 0.829 26 E CB -0.340 29.351 29.700 -0.015 0.000 0.744 26 E HN 0.406 nan 8.360 nan 0.000 0.491 27 V N -0.051 119.829 119.914 -0.058 0.000 2.374 27 V HA -0.175 3.945 4.120 -0.000 0.000 0.241 27 V C 2.082 178.144 176.094 -0.053 0.000 1.034 27 V CA 1.333 63.615 62.300 -0.030 0.000 1.037 27 V CB -0.348 31.466 31.823 -0.016 0.000 0.682 27 V HN 0.213 nan 8.190 nan 0.000 0.463 28 Q N -0.287 119.485 119.800 -0.046 0.000 2.061 28 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 28 Q C 2.352 178.313 176.000 -0.065 0.000 0.984 28 Q CA 2.051 57.829 55.803 -0.042 0.000 0.846 28 Q CB -0.504 28.216 28.738 -0.031 0.000 0.902 28 Q HN 0.479 nan 8.270 nan 0.000 0.421 29 V N 1.078 120.937 119.914 -0.091 0.000 2.215 29 V HA -0.390 3.730 4.120 -0.000 0.000 0.249 29 V C 2.291 178.284 176.094 -0.167 0.000 1.054 29 V CA 2.230 64.456 62.300 -0.124 0.000 1.012 29 V CB -1.121 30.603 31.823 -0.164 0.000 0.639 29 V HN 0.526 nan 8.190 nan 0.000 0.448 30 A N -0.494 122.151 122.820 -0.291 0.000 1.849 30 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 30 A C 2.214 179.753 177.584 -0.076 0.000 1.202 30 A CA 2.214 54.086 52.037 -0.274 0.000 0.629 30 A CB -0.979 17.764 19.000 -0.429 0.000 0.834 30 A HN 0.439 nan 8.150 nan 0.000 0.447 31 L N -0.587 120.616 121.223 -0.033 0.000 2.211 31 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 31 L C 2.319 179.181 176.870 -0.014 0.000 1.092 31 L CA 1.784 56.623 54.840 -0.001 0.000 0.767 31 L CB -0.986 41.072 42.059 -0.000 0.000 0.894 31 L HN 0.485 nan 8.230 nan 0.000 0.437 32 L N -1.655 119.548 121.223 -0.034 0.000 2.062 32 L HA -0.168 4.172 4.340 -0.000 0.000 0.202 32 L C 2.382 179.237 176.870 -0.024 0.000 1.079 32 L CA 1.317 56.141 54.840 -0.028 0.000 0.755 32 L CB -0.764 41.275 42.059 -0.034 0.000 0.913 32 L HN 0.147 nan 8.230 nan 0.000 0.445 33 T N 0.827 115.358 114.554 -0.038 0.000 2.572 33 T HA -0.360 3.990 4.350 -0.000 0.000 0.258 33 T C 1.666 176.362 174.700 -0.006 0.000 1.154 33 T CA 2.323 64.406 62.100 -0.028 0.000 1.157 33 T CB -0.670 68.172 68.868 -0.043 0.000 0.856 33 T HN 0.113 nan 8.240 nan 0.000 0.443 34 L N 1.007 122.232 121.223 0.004 0.000 1.952 34 L HA -0.239 4.101 4.340 -0.000 0.000 0.231 34 L C 2.636 179.513 176.870 0.011 0.000 1.088 34 L CA 2.104 56.954 54.840 0.017 0.000 0.802 34 L CB -0.518 41.556 42.059 0.026 0.000 0.903 34 L HN 0.176 nan 8.230 nan 0.000 0.439 35 R N -0.718 119.785 120.500 0.006 0.000 2.196 35 R HA -0.268 4.072 4.340 -0.000 0.000 0.259 35 R C 2.194 178.499 176.300 0.008 0.000 1.154 35 R CA 2.322 58.424 56.100 0.003 0.000 0.976 35 R CB -0.752 29.546 30.300 -0.003 0.000 0.888 35 R HN 0.505 nan 8.270 nan 0.000 0.453 36 I N 0.583 121.156 120.570 0.005 0.000 2.110 36 I HA -0.302 3.868 4.170 -0.000 0.000 0.236 36 I C 1.903 178.032 176.117 0.020 0.000 1.068 36 I CA 1.603 62.907 61.300 0.008 0.000 1.333 36 I CB -0.482 37.516 38.000 -0.004 0.000 1.054 36 I HN 0.322 nan 8.210 nan 0.000 0.402 37 N N 0.479 119.189 118.700 0.017 0.000 2.060 37 N HA -0.234 4.506 4.740 -0.000 0.000 0.195 37 N C 1.924 177.456 175.510 0.035 0.000 1.028 37 N CA 1.057 54.122 53.050 0.025 0.000 0.861 37 N CB -0.198 38.301 38.487 0.021 0.000 1.029 37 N HN 0.267 nan 8.380 nan 0.000 0.428 38 R N 1.005 121.524 120.500 0.032 0.000 2.119 38 R HA -0.128 4.212 4.340 -0.000 0.000 0.246 38 R C 2.166 178.504 176.300 0.063 0.000 1.146 38 R CA 0.868 56.990 56.100 0.036 0.000 0.962 38 R CB -0.953 29.359 30.300 0.019 0.000 0.863 38 R HN 0.360 nan 8.270 nan 0.000 0.442 39 L N 1.163 122.425 121.223 0.065 0.000 2.095 39 L HA -0.094 4.246 4.340 -0.000 0.000 0.204 39 L C 2.384 179.330 176.870 0.126 0.000 1.080 39 L CA 2.019 56.926 54.840 0.112 0.000 0.759 39 L CB -0.940 41.167 42.059 0.079 0.000 0.914 39 L HN 0.218 nan 8.230 nan 0.000 0.439 40 S N -0.341 115.406 115.700 0.078 0.000 2.359 40 S HA -0.274 4.196 4.470 -0.000 0.000 0.224 40 S C 1.850 176.485 174.600 0.059 0.000 1.035 40 S CA 1.512 59.753 58.200 0.067 0.000 1.018 40 S CB -0.443 62.787 63.200 0.049 0.000 0.876 40 S HN 0.467 nan 8.310 nan 0.000 0.448 41 E N 1.479 121.718 120.200 0.065 0.000 2.038 41 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 41 E C 1.960 178.608 176.600 0.080 0.000 1.000 41 E CA 2.013 58.450 56.400 0.062 0.000 0.803 41 E CB -0.850 28.888 29.700 0.063 0.000 0.750 41 E HN 0.884 nan 8.360 nan 0.000 0.448 42 H N -0.043 119.040 119.070 0.020 0.000 2.353 42 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 42 H C 1.850 177.206 175.328 0.048 0.000 1.103 42 H CA 2.078 58.127 56.048 0.001 0.000 1.293 42 H CB -0.399 29.331 29.762 -0.052 0.000 1.372 42 H HN 0.253 nan 8.280 nan 0.000 0.501 43 L N -0.106 120.955 121.223 -0.269 0.000 2.395 43 L HA -0.036 4.304 4.340 -0.000 0.000 0.218 43 L C 2.512 179.314 176.870 -0.113 0.000 1.130 43 L CA 0.942 55.620 54.840 -0.270 0.000 0.826 43 L CB -0.296 41.734 42.059 -0.049 0.000 0.941 43 L HN 0.288 nan 8.230 nan 0.000 0.451 44 K N -0.204 120.168 120.400 -0.045 0.000 2.365 44 K HA -0.084 4.236 4.320 -0.000 0.000 0.199 44 K C 1.664 178.253 176.600 -0.018 0.000 1.045 44 K CA 0.652 56.929 56.287 -0.016 0.000 0.962 44 K CB 0.343 32.849 32.500 0.009 0.000 0.759 44 K HN 0.133 nan 8.250 nan 0.000 0.469 45 V N -0.307 119.606 119.914 -0.002 0.000 2.490 45 V HA -0.015 4.105 4.120 -0.000 0.000 0.238 45 V C 0.178 176.246 176.094 -0.044 0.000 1.056 45 V CA 0.647 62.967 62.300 0.033 0.000 1.075 45 V CB -0.219 31.721 31.823 0.195 0.000 0.746 45 V HN 0.181 nan 8.190 nan 0.000 0.479 46 H N 0.872 119.803 119.070 -0.232 0.000 2.640 46 H HA 0.403 4.959 4.556 -0.000 0.000 0.297 46 H C 0.630 175.801 175.328 -0.260 0.000 1.073 46 H CA -0.235 55.672 56.048 -0.234 0.000 1.305 46 H CB 0.738 30.340 29.762 -0.267 0.000 1.404 46 H HN 0.228 nan 8.280 nan 0.000 0.459 47 K N 1.667 121.990 120.400 -0.129 0.000 2.348 47 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 47 K C 1.036 177.456 176.600 -0.300 0.000 1.052 47 K CA 0.062 56.249 56.287 -0.167 0.000 1.004 47 K CB 0.573 33.005 32.500 -0.114 0.000 0.873 47 K HN 0.129 nan 8.250 nan 0.000 0.523 48 K N 1.405 121.651 120.400 -0.256 0.000 2.525 48 K HA -0.005 4.315 4.320 -0.000 0.000 0.192 48 K C 0.018 176.366 176.600 -0.420 0.000 1.029 48 K CA 0.536 56.612 56.287 -0.352 0.000 1.029 48 K CB -0.090 32.332 32.500 -0.130 0.000 0.814 48 K HN 0.072 nan 8.250 nan 0.000 0.503 49 D N 0.973 121.202 120.400 -0.286 0.000 2.500 49 D HA 0.022 4.662 4.640 -0.000 0.000 0.219 49 D C 0.706 176.961 176.300 -0.074 0.000 1.137 49 D CA -0.100 53.845 54.000 -0.092 0.000 0.946 49 D CB 0.214 41.049 40.800 0.058 0.000 1.022 49 D HN 0.106 nan 8.370 nan 0.000 0.518 50 H N 2.066 121.255 119.070 0.198 0.000 2.343 50 H HA -0.058 4.498 4.556 -0.000 0.000 0.303 50 H C 1.230 176.704 175.328 0.244 0.000 1.068 50 H CA 0.931 57.085 56.048 0.177 0.000 1.359 50 H CB 0.070 29.897 29.762 0.108 0.000 1.402 50 H HN 0.531 nan 8.280 nan 0.000 0.515 51 H N 0.981 120.173 119.070 0.203 0.000 2.289 51 H HA -0.123 4.433 4.556 -0.000 0.000 0.294 51 H C 2.427 177.834 175.328 0.131 0.000 1.095 51 H CA 1.825 57.957 56.048 0.141 0.000 1.256 51 H CB -0.489 29.332 29.762 0.098 0.000 1.359 51 H HN 0.155 nan 8.280 nan 0.000 0.487 52 S N -0.471 115.397 115.700 0.280 0.000 2.419 52 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 52 S C 1.949 176.666 174.600 0.195 0.000 1.019 52 S CA 1.121 59.442 58.200 0.202 0.000 0.982 52 S CB -0.320 63.017 63.200 0.228 0.000 0.789 52 S HN 0.597 nan 8.310 nan 0.000 0.490 53 H N 1.469 120.612 119.070 0.120 0.000 2.357 53 H HA -0.007 4.549 4.556 -0.000 0.000 0.301 53 H C 2.560 177.928 175.328 0.067 0.000 1.082 53 H CA 1.540 57.643 56.048 0.091 0.000 1.342 53 H CB -0.039 29.791 29.762 0.114 0.000 1.389 53 H HN 0.298 nan 8.280 nan 0.000 0.511 54 R N 0.173 120.728 120.500 0.092 0.000 2.115 54 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 54 R C 2.609 178.893 176.300 -0.027 0.000 1.133 54 R CA 1.831 57.938 56.100 0.012 0.000 0.935 54 R CB -0.763 29.555 30.300 0.030 0.000 0.853 54 R HN 0.391 nan 8.270 nan 0.000 0.433 55 G N 1.389 110.195 108.800 0.011 0.000 2.491 55 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 55 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 55 G C 1.327 176.206 174.900 -0.034 0.000 1.180 55 G CA 0.978 46.078 45.100 -0.000 0.000 0.774 55 G HN 0.367 nan 8.290 nan 0.000 0.562 56 L N 0.695 121.884 121.223 -0.056 0.000 2.043 56 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 56 L C 2.731 179.520 176.870 -0.136 0.000 1.075 56 L CA 1.465 56.249 54.840 -0.094 0.000 0.752 56 L CB -0.558 41.424 42.059 -0.129 0.000 0.891 56 L HN 0.281 nan 8.230 nan 0.000 0.432 57 L N -1.451 119.653 121.223 -0.198 0.000 1.955 57 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 57 L C 2.633 179.455 176.870 -0.080 0.000 1.072 57 L CA 2.092 56.838 54.840 -0.157 0.000 0.755 57 L CB -0.696 41.275 42.059 -0.147 0.000 0.888 57 L HN 0.299 nan 8.230 nan 0.000 0.432 58 M N -0.831 118.734 119.600 -0.059 0.000 2.113 58 M HA -0.337 4.143 4.480 -0.000 0.000 0.255 58 M C 2.447 178.728 176.300 -0.033 0.000 1.073 58 M CA 2.054 57.333 55.300 -0.036 0.000 1.091 58 M CB -0.594 31.991 32.600 -0.025 0.000 1.309 58 M HN 0.276 nan 8.290 nan 0.000 0.407 59 M N -0.321 119.258 119.600 -0.034 0.000 2.260 59 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 59 M C 1.990 178.273 176.300 -0.028 0.000 1.066 59 M CA 1.210 56.494 55.300 -0.028 0.000 1.082 59 M CB -0.505 32.080 32.600 -0.025 0.000 1.388 59 M HN 0.194 nan 8.290 nan 0.000 0.419 60 V N -0.774 119.119 119.914 -0.035 0.000 2.446 60 V HA -0.049 4.071 4.120 -0.000 0.000 0.244 60 V C 2.579 178.662 176.094 -0.017 0.000 1.039 60 V CA 1.797 64.081 62.300 -0.026 0.000 1.045 60 V CB -1.739 30.066 31.823 -0.032 0.000 0.681 60 V HN 0.564 nan 8.190 nan 0.000 0.459 61 G N -0.329 108.459 108.800 -0.021 0.000 2.529 61 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.219 61 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.219 61 G C 1.482 176.376 174.900 -0.009 0.000 1.177 61 G CA 1.526 46.618 45.100 -0.013 0.000 0.773 61 G HN 0.475 nan 8.290 nan 0.000 0.573 62 Q N 0.399 120.190 119.800 -0.014 0.000 1.967 62 Q HA -0.142 4.198 4.340 -0.000 0.000 0.210 62 Q C 2.743 178.740 176.000 -0.006 0.000 1.005 62 Q CA 2.083 57.877 55.803 -0.014 0.000 0.862 62 Q CB -0.402 28.325 28.738 -0.019 0.000 0.939 62 Q HN 0.542 nan 8.270 nan 0.000 0.417 63 R N -0.391 120.104 120.500 -0.007 0.000 2.143 63 R HA -0.289 4.051 4.340 -0.000 0.000 0.239 63 R C 2.466 178.780 176.300 0.023 0.000 1.126 63 R CA 2.084 58.184 56.100 0.000 0.000 0.927 63 R CB -0.614 29.680 30.300 -0.009 0.000 0.860 63 R HN 0.311 nan 8.270 nan 0.000 0.433 64 R N 1.020 121.533 120.500 0.022 0.000 2.143 64 R HA -0.258 4.082 4.340 -0.000 0.000 0.239 64 R C 2.282 178.610 176.300 0.047 0.000 1.126 64 R CA 2.402 58.525 56.100 0.038 0.000 0.927 64 R CB -0.239 30.075 30.300 0.023 0.000 0.860 64 R HN 0.211 nan 8.270 nan 0.000 0.433 65 R N -0.046 120.473 120.500 0.031 0.000 2.132 65 R HA -0.202 4.138 4.340 -0.000 0.000 0.233 65 R C 2.372 178.716 176.300 0.073 0.000 1.125 65 R CA 2.068 58.190 56.100 0.036 0.000 0.914 65 R CB -0.964 29.342 30.300 0.010 0.000 0.845 65 R HN 0.168 nan 8.270 nan 0.000 0.431 66 L N 0.643 121.904 121.223 0.062 0.000 2.151 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 66 L C 2.278 179.246 176.870 0.164 0.000 1.084 66 L CA 1.640 56.544 54.840 0.106 0.000 0.764 66 L CB -0.722 41.368 42.059 0.052 0.000 0.891 66 L HN 0.171 nan 8.230 nan 0.000 0.435 67 L N -1.705 119.600 121.223 0.136 0.000 2.209 67 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 67 L C 2.649 179.548 176.870 0.048 0.000 1.094 67 L CA 0.941 55.905 54.840 0.208 0.000 0.790 67 L CB -0.489 41.763 42.059 0.322 0.000 0.932 67 L HN 0.142 nan 8.230 nan 0.000 0.447 68 R N -1.164 119.354 120.500 0.029 0.000 2.096 68 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 68 R C 2.406 178.669 176.300 -0.061 0.000 1.127 68 R CA 1.510 57.575 56.100 -0.058 0.000 0.968 68 R CB -0.327 29.973 30.300 0.000 0.000 0.861 68 R HN 0.329 nan 8.270 nan 0.000 0.440 69 Y N 0.909 121.162 120.300 -0.078 0.000 2.109 69 Y HA -0.185 4.365 4.550 -0.000 0.000 0.285 69 Y C 1.936 177.790 175.900 -0.078 0.000 1.131 69 Y CA 1.697 59.758 58.100 -0.064 0.000 1.121 69 Y CB -0.547 37.892 38.460 -0.034 0.000 0.987 69 Y HN 0.072 nan 8.280 nan 0.000 0.495 70 L N 0.394 121.510 121.223 -0.179 0.000 2.127 70 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 70 L C 2.450 179.137 176.870 -0.305 0.000 1.089 70 L CA 1.951 56.653 54.840 -0.230 0.000 0.757 70 L CB -0.435 41.653 42.059 0.047 0.000 0.899 70 L HN 0.403 nan 8.230 nan 0.000 0.434 71 Q N 0.426 119.955 119.800 -0.452 0.000 2.030 71 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 71 Q C 2.190 177.965 176.000 -0.375 0.000 0.986 71 Q CA 2.036 57.436 55.803 -0.671 0.000 0.843 71 Q CB -0.132 28.137 28.738 -0.782 0.000 0.904 71 Q HN 0.401 nan 8.270 nan 0.000 0.420 72 R N -0.016 120.293 120.500 -0.319 0.000 2.070 72 R HA -0.118 4.222 4.340 -0.000 0.000 0.233 72 R C 2.269 178.415 176.300 -0.258 0.000 1.137 72 R CA 1.341 57.295 56.100 -0.244 0.000 0.945 72 R CB -0.415 29.769 30.300 -0.194 0.000 0.845 72 R HN 0.344 nan 8.270 nan 0.000 0.430 73 E N 1.040 121.004 120.200 -0.393 0.000 1.995 73 E HA -0.165 4.185 4.350 -0.000 0.000 0.207 73 E C 0.202 176.691 176.600 -0.184 0.000 1.016 73 E CA 1.259 57.465 56.400 -0.324 0.000 0.865 73 E CB -0.437 28.990 29.700 -0.454 0.000 0.797 73 E HN 0.173 nan 8.360 nan 0.000 0.491 74 D N -0.039 120.267 120.400 -0.157 0.000 2.492 74 D HA 0.140 4.780 4.640 -0.000 0.000 0.248 74 D C -2.156 174.115 176.300 -0.050 0.000 1.101 74 D CA -2.181 51.772 54.000 -0.078 0.000 0.840 74 D CB 1.881 42.659 40.800 -0.036 0.000 1.209 74 D HN -0.190 nan 8.370 nan 0.000 0.524 75 P HA -0.015 nan 4.420 nan 0.000 0.245 75 P C 0.571 177.924 177.300 0.089 0.000 1.212 75 P CA 0.395 63.504 63.100 0.014 0.000 0.774 75 P CB 0.767 32.461 31.700 -0.010 0.000 0.999 76 E N 1.044 121.279 120.200 0.059 0.000 2.099 76 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 76 E C 2.039 178.681 176.600 0.070 0.000 0.962 76 E CA 0.813 57.248 56.400 0.058 0.000 0.826 76 E CB -0.435 29.285 29.700 0.033 0.000 0.788 76 E HN -0.030 nan 8.360 nan 0.000 0.461 77 R N -0.906 119.635 120.500 0.068 0.000 2.328 77 R HA -0.056 4.284 4.340 -0.000 0.000 0.207 77 R C 1.448 177.810 176.300 0.103 0.000 1.056 77 R CA 0.842 56.983 56.100 0.068 0.000 1.016 77 R CB -0.206 30.125 30.300 0.052 0.000 0.872 77 R HN 0.229 nan 8.270 nan 0.000 0.471 78 Y N 0.738 121.024 120.300 -0.024 0.000 2.186 78 Y HA 0.083 4.633 4.550 0.000 0.000 0.286 78 Y C 1.234 177.124 175.900 -0.016 0.000 1.109 78 Y CA 0.671 58.755 58.100 -0.027 0.000 1.099 78 Y CB 0.149 38.588 38.460 -0.035 0.000 1.030 78 Y HN -0.259 nan 8.280 nan 0.000 0.495 79 R N 1.474 122.005 120.500 0.053 0.000 4.510 79 R HA 0.175 4.515 4.340 -0.000 0.000 0.170 79 R C -0.439 175.843 176.300 -0.030 0.000 1.906 79 R CA 0.960 57.037 56.100 -0.039 0.000 1.492 79 R CB -0.917 29.410 30.300 0.044 0.000 1.383 79 R HN 0.641 nan 8.270 nan 0.000 0.823 80 A N 1.032 123.816 122.820 -0.061 0.000 2.263 80 A HA -0.101 4.219 4.320 -0.000 0.000 0.150 80 A C 0.761 178.336 177.584 -0.015 0.000 1.963 80 A CA -0.230 51.797 52.037 -0.017 0.000 1.452 80 A CB -0.476 18.534 19.000 0.017 0.000 1.568 80 A HN 0.376 nan 8.150 nan 0.000 0.323 81 L N 0.262 121.448 121.223 -0.063 0.000 2.298 81 L HA 0.335 4.675 4.340 -0.000 0.000 0.209 81 L C 1.738 178.519 176.870 -0.148 0.000 1.084 81 L CA 1.701 56.495 54.840 -0.078 0.000 0.816 81 L CB -0.114 41.888 42.059 -0.095 0.000 0.967 81 L HN 0.495 nan 8.230 nan 0.000 0.460 82 I N -0.176 120.255 120.570 -0.232 0.000 2.188 82 I HA -0.205 3.965 4.170 -0.000 0.000 0.237 82 I C 2.232 178.270 176.117 -0.132 0.000 1.073 82 I CA 1.694 62.846 61.300 -0.246 0.000 1.359 82 I CB -0.515 37.231 38.000 -0.423 0.000 1.083 82 I HN 0.508 nan 8.210 nan 0.000 0.412 83 E N 1.093 121.225 120.200 -0.114 0.000 2.147 83 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 83 E C 0.826 177.417 176.600 -0.015 0.000 1.005 83 E CA 1.420 57.787 56.400 -0.055 0.000 0.810 83 E CB 0.002 29.677 29.700 -0.042 0.000 0.736 83 E HN 0.463 nan 8.360 nan 0.000 0.460 84 K N 0.095 120.501 120.400 0.010 0.000 3.127 84 K HA 0.232 4.552 4.320 -0.000 0.000 0.236 84 K C 0.262 176.943 176.600 0.135 0.000 1.271 84 K CA -0.084 56.247 56.287 0.074 0.000 1.224 84 K CB 0.632 33.195 32.500 0.105 0.000 1.482 84 K HN 0.139 nan 8.250 nan 0.000 0.435 85 L N -1.354 119.903 121.223 0.058 0.000 5.178 85 L HA 0.078 4.418 4.340 -0.000 0.000 0.522 85 L C -0.181 176.687 176.870 -0.003 0.000 0.836 85 L CA 0.039 54.908 54.840 0.048 0.000 2.082 85 L CB 0.680 42.697 42.059 -0.071 0.000 1.748 85 L HN 0.450 nan 8.230 nan 0.000 0.590 86 G N 2.541 111.333 108.800 -0.015 0.000 2.292 86 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.221 86 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.221 86 G C -0.323 174.555 174.900 -0.037 0.000 0.657 86 G CA 0.812 45.898 45.100 -0.023 0.000 1.036 86 G HN 0.753 nan 8.290 nan 0.000 0.309 87 I N -2.560 117.975 120.570 -0.057 0.000 3.421 87 I HA 0.807 4.977 4.170 -0.000 0.000 0.319 87 I C 0.452 176.533 176.117 -0.060 0.000 1.258 87 I CA -1.785 59.481 61.300 -0.057 0.000 0.913 87 I CB 1.288 39.243 38.000 -0.074 0.000 1.328 87 I HN 0.332 nan 8.210 nan 0.000 0.480 88 R N 1.147 121.622 120.500 -0.042 0.000 2.974 88 R HA -0.088 4.252 4.340 -0.000 0.000 0.258 88 R C -0.558 175.733 176.300 -0.016 0.000 0.892 88 R CA 0.935 57.022 56.100 -0.022 0.000 0.664 88 R CB -1.768 28.509 30.300 -0.039 0.000 1.478 88 R HN 1.248 nan 8.270 nan 0.000 0.498 89 G N 0.000 108.796 108.800 -0.007 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925