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 1k8u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AXPLDQAIGL LVAIFHKYSG REGDKHTLSK KELKELIQKE LTIGSKLQDA DATA SEQUENCE EIARLXEDLD RNKDQEVNFQ EYVTFLGALA LIYNEALKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 5 L N 0.850 122.085 121.223 0.019 0.000 2.141 5 L HA 0.001 4.340 4.340 -0.002 0.000 0.209 5 L C 1.547 178.434 176.870 0.029 0.000 1.094 5 L CA 2.022 56.875 54.840 0.022 0.000 0.763 5 L CB -0.468 41.602 42.059 0.018 0.000 0.908 5 L HN 0.064 nan 8.230 nan 0.000 0.437 6 D N -0.916 119.500 120.400 0.027 0.000 2.144 6 D HA -0.244 4.395 4.640 -0.002 0.000 0.199 6 D C 1.961 178.283 176.300 0.037 0.000 0.984 6 D CA 1.166 55.184 54.000 0.030 0.000 0.834 6 D CB 0.129 40.944 40.800 0.025 0.000 0.955 6 D HN 0.539 nan 8.370 nan 0.000 0.465 7 Q N 0.459 120.280 119.800 0.034 0.000 2.084 7 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 7 Q C 2.063 178.092 176.000 0.049 0.000 0.978 7 Q CA 1.607 57.433 55.803 0.039 0.000 0.844 7 Q CB -0.010 28.748 28.738 0.034 0.000 0.898 7 Q HN 0.169 nan 8.270 nan 0.000 0.426 8 A N 0.852 123.700 122.820 0.046 0.000 1.877 8 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 8 A C 2.009 179.637 177.584 0.072 0.000 1.186 8 A CA 1.536 53.605 52.037 0.053 0.000 0.620 8 A CB -0.755 18.268 19.000 0.039 0.000 0.822 8 A HN 0.497 nan 8.150 nan 0.000 0.443 9 I N -0.330 120.283 120.570 0.071 0.000 2.226 9 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 9 I C 2.693 178.874 176.117 0.107 0.000 1.100 9 I CA 1.102 62.461 61.300 0.099 0.000 1.374 9 I CB -0.656 37.394 38.000 0.083 0.000 1.057 9 I HN 0.412 nan 8.210 nan 0.000 0.413 10 G N 1.048 109.895 108.800 0.077 0.000 2.422 10 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.218 10 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.218 10 G C 1.717 176.675 174.900 0.097 0.000 1.146 10 G CA 0.509 45.653 45.100 0.073 0.000 0.769 10 G HN 0.267 nan 8.290 nan 0.000 0.547 11 L N -0.146 121.138 121.223 0.102 0.000 2.056 11 L HA 0.021 4.360 4.340 -0.002 0.000 0.207 11 L C 2.910 179.885 176.870 0.174 0.000 1.078 11 L CA 0.441 55.353 54.840 0.121 0.000 0.749 11 L CB -0.389 41.731 42.059 0.102 0.000 0.901 11 L HN 0.184 nan 8.230 nan 0.000 0.433 12 L N -0.915 120.426 121.223 0.198 0.000 2.012 12 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 12 L C 2.536 179.663 176.870 0.428 0.000 1.073 12 L CA 1.065 56.096 54.840 0.317 0.000 0.748 12 L CB -0.608 41.618 42.059 0.278 0.000 0.891 12 L HN 0.081 nan 8.230 nan 0.000 0.431 13 V N -0.061 120.027 119.914 0.289 0.000 2.358 13 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 13 V C 2.742 178.873 176.094 0.062 0.000 1.047 13 V CA 1.761 64.132 62.300 0.117 0.000 1.035 13 V CB -0.856 30.928 31.823 -0.065 0.000 0.658 13 V HN 0.481 nan 8.190 nan 0.000 0.452 14 A N 0.180 123.077 122.820 0.129 0.000 1.877 14 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 14 A C 2.133 179.819 177.584 0.171 0.000 1.186 14 A CA 1.790 53.914 52.037 0.145 0.000 0.620 14 A CB -0.478 18.596 19.000 0.124 0.000 0.822 14 A HN 0.402 nan 8.150 nan 0.000 0.443 15 I N -1.444 119.256 120.570 0.218 0.000 2.315 15 I HA -0.164 4.004 4.170 -0.002 0.000 0.248 15 I C 2.292 178.560 176.117 0.251 0.000 1.117 15 I CA 1.034 62.494 61.300 0.267 0.000 1.404 15 I CB -1.475 36.705 38.000 0.300 0.000 1.071 15 I HN 0.440 nan 8.210 nan 0.000 0.419 16 F N 2.117 122.044 119.950 -0.039 0.000 2.069 16 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 16 F C 2.721 178.484 175.800 -0.063 0.000 1.113 16 F CA 2.057 59.853 58.000 -0.341 0.000 1.214 16 F CB -0.722 37.983 39.000 -0.491 0.000 0.978 16 F HN 0.185 nan 8.300 nan 0.000 0.474 17 H N -0.752 118.337 119.070 0.032 0.000 2.457 17 H HA -0.135 4.419 4.556 -0.002 0.000 0.294 17 H C 2.232 177.474 175.328 -0.144 0.000 1.064 17 H CA 0.991 56.977 56.048 -0.103 0.000 1.330 17 H CB -0.086 29.674 29.762 -0.003 0.000 1.395 17 H HN 0.275 nan 8.280 nan 0.000 0.541 18 K N 0.557 120.976 120.400 0.031 0.000 2.103 18 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 18 K C 1.025 177.415 176.600 -0.350 0.000 1.048 18 K CA 1.598 57.795 56.287 -0.150 0.000 0.930 18 K CB 0.043 32.456 32.500 -0.145 0.000 0.716 18 K HN 0.320 nan 8.250 nan 0.000 0.444 19 Y N -0.006 120.196 120.300 -0.163 0.000 2.389 19 Y HA -0.020 4.529 4.550 -0.003 0.000 0.292 19 Y C 2.707 178.444 175.900 -0.271 0.000 1.117 19 Y CA 0.920 58.904 58.100 -0.193 0.000 1.195 19 Y CB -0.013 38.333 38.460 -0.190 0.000 1.076 19 Y HN 0.202 nan 8.280 nan 0.000 0.548 20 S N -0.602 114.908 115.700 -0.317 0.000 2.423 20 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 20 S C 2.173 176.649 174.600 -0.207 0.000 1.014 20 S CA 1.127 59.092 58.200 -0.390 0.000 0.965 20 S CB -0.956 61.775 63.200 -0.783 0.000 0.785 20 S HN 0.408 nan 8.310 nan 0.000 0.495 21 G N 1.095 109.789 108.800 -0.177 0.000 2.650 21 G HA2 0.014 3.973 3.960 -0.002 0.000 0.214 21 G HA3 0.014 3.973 3.960 -0.002 0.000 0.214 21 G C 1.593 176.420 174.900 -0.123 0.000 1.136 21 G CA -0.066 44.946 45.100 -0.146 0.000 0.789 21 G HN 0.518 nan 8.290 nan 0.000 0.536 22 R N 0.288 120.715 120.500 -0.121 0.000 2.092 22 R HA 0.036 4.374 4.340 -0.002 0.000 0.231 22 R C 0.610 176.870 176.300 -0.068 0.000 1.119 22 R CA 1.318 57.360 56.100 -0.097 0.000 0.970 22 R CB 0.009 30.254 30.300 -0.091 0.000 0.864 22 R HN 0.659 nan 8.270 nan 0.000 0.440 23 E N -1.218 118.946 120.200 -0.060 0.000 2.308 23 E HA 0.445 4.794 4.350 -0.002 0.000 0.275 23 E C 0.022 176.601 176.600 -0.035 0.000 0.890 23 E CA -0.472 55.904 56.400 -0.041 0.000 0.754 23 E CB 1.828 31.510 29.700 -0.029 0.000 1.207 23 E HN 0.083 nan 8.360 nan 0.000 0.426 24 G N 3.097 111.882 108.800 -0.024 0.000 2.583 24 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.292 24 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.292 24 G C -0.254 174.642 174.900 -0.007 0.000 1.203 24 G CA 0.339 45.433 45.100 -0.010 0.000 0.987 24 G HN 0.868 nan 8.290 nan 0.000 0.554 25 D N 1.569 121.983 120.400 0.022 0.000 2.450 25 D HA 0.264 4.903 4.640 -0.002 0.000 0.247 25 D C 1.786 178.097 176.300 0.019 0.000 1.162 25 D CA 0.562 54.600 54.000 0.063 0.000 0.879 25 D CB 0.823 41.693 40.800 0.117 0.000 1.163 25 D HN 0.694 nan 8.370 nan 0.000 0.472 26 K N 2.426 122.794 120.400 -0.053 0.000 2.504 26 K HA -0.092 4.227 4.320 -0.002 0.000 0.195 26 K C 0.742 177.294 176.600 -0.080 0.000 1.036 26 K CA 0.924 57.121 56.287 -0.150 0.000 0.984 26 K CB -0.130 32.197 32.500 -0.288 0.000 0.788 26 K HN 0.442 nan 8.250 nan 0.000 0.488 27 H N 0.775 119.935 119.070 0.150 0.000 2.551 27 H HA 0.066 4.621 4.556 -0.002 0.000 0.266 27 H C 0.177 175.715 175.328 0.350 0.000 0.977 27 H CA 1.001 57.219 56.048 0.283 0.000 1.163 27 H CB 0.486 30.357 29.762 0.182 0.000 1.381 27 H HN 0.422 nan 8.280 nan 0.000 0.581 28 T N -1.131 113.579 114.554 0.261 0.000 2.864 28 T HA 0.593 4.941 4.350 -0.002 0.000 0.299 28 T C -0.866 173.833 174.700 -0.002 0.000 1.166 28 T CA -1.166 61.062 62.100 0.215 0.000 1.007 28 T CB 1.956 70.923 68.868 0.165 0.000 1.219 28 T HN 0.197 nan 8.240 nan 0.000 0.506 29 L N -0.863 120.357 121.223 -0.004 0.000 2.424 29 L HA 0.896 5.234 4.340 -0.002 0.000 0.258 29 L C -0.113 176.744 176.870 -0.022 0.000 0.995 29 L CA -1.121 53.675 54.840 -0.074 0.000 0.821 29 L CB 2.176 44.134 42.059 -0.170 0.000 1.383 29 L HN 0.940 nan 8.230 nan 0.000 0.410 30 S N 0.506 116.187 115.700 -0.030 0.000 2.614 30 S HA 0.329 4.798 4.470 -0.002 0.000 0.265 30 S C 0.643 175.210 174.600 -0.056 0.000 1.303 30 S CA -0.472 57.711 58.200 -0.028 0.000 1.000 30 S CB 1.315 64.502 63.200 -0.022 0.000 0.935 30 S HN 0.853 nan 8.310 nan 0.000 0.551 31 K N 0.634 120.997 120.400 -0.062 0.000 2.211 31 K HA -0.083 4.235 4.320 -0.002 0.000 0.203 31 K C 2.121 178.662 176.600 -0.098 0.000 1.050 31 K CA 1.096 57.320 56.287 -0.106 0.000 0.945 31 K CB -0.192 32.251 32.500 -0.096 0.000 0.732 31 K HN 0.680 nan 8.250 nan 0.000 0.451 32 K N 1.748 122.112 120.400 -0.060 0.000 2.032 32 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 32 K C 1.639 178.207 176.600 -0.053 0.000 1.048 32 K CA 1.683 57.942 56.287 -0.047 0.000 0.927 32 K CB 0.102 32.587 32.500 -0.026 0.000 0.712 32 K HN 0.146 nan 8.250 nan 0.000 0.441 33 E N 0.459 120.630 120.200 -0.048 0.000 2.106 33 E HA -0.196 4.152 4.350 -0.002 0.000 0.192 33 E C 1.963 178.482 176.600 -0.135 0.000 0.984 33 E CA 0.928 57.305 56.400 -0.038 0.000 0.806 33 E CB -0.085 29.615 29.700 0.001 0.000 0.750 33 E HN 0.182 nan 8.360 nan 0.000 0.458 34 L N 1.821 122.947 121.223 -0.161 0.000 2.046 34 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 34 L C 2.147 178.883 176.870 -0.223 0.000 1.077 34 L CA 1.852 56.558 54.840 -0.223 0.000 0.747 34 L CB -0.314 41.582 42.059 -0.273 0.000 0.896 34 L HN -0.084 nan 8.230 nan 0.000 0.432 35 K N -0.467 119.831 120.400 -0.170 0.000 2.057 35 K HA -0.268 4.050 4.320 -0.002 0.000 0.207 35 K C 2.141 178.680 176.600 -0.102 0.000 1.049 35 K CA 1.841 58.062 56.287 -0.110 0.000 0.931 35 K CB -0.194 32.264 32.500 -0.071 0.000 0.714 35 K HN 0.565 nan 8.250 nan 0.000 0.440 36 E N 0.897 121.034 120.200 -0.105 0.000 2.077 36 E HA -0.224 4.124 4.350 -0.002 0.000 0.193 36 E C 2.187 178.673 176.600 -0.191 0.000 0.989 36 E CA 1.065 57.418 56.400 -0.078 0.000 0.800 36 E CB -0.158 29.546 29.700 0.007 0.000 0.746 36 E HN 0.398 nan 8.360 nan 0.000 0.452 37 L N 0.694 121.622 121.223 -0.493 0.000 2.012 37 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 37 L C 2.329 179.017 176.870 -0.303 0.000 1.073 37 L CA 1.229 55.572 54.840 -0.827 0.000 0.748 37 L CB -0.262 41.192 42.059 -1.009 0.000 0.891 37 L HN 0.250 nan 8.230 nan 0.000 0.431 38 I N 0.025 120.491 120.570 -0.174 0.000 2.226 38 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 38 I C 2.584 178.651 176.117 -0.083 0.000 1.100 38 I CA 1.579 62.827 61.300 -0.086 0.000 1.374 38 I CB -1.337 36.652 38.000 -0.019 0.000 1.057 38 I HN 0.493 nan 8.210 nan 0.000 0.413 39 Q N 0.241 120.000 119.800 -0.067 0.000 2.230 39 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 39 Q C 2.071 178.066 176.000 -0.008 0.000 0.963 39 Q CA 1.091 56.874 55.803 -0.034 0.000 0.866 39 Q CB 0.055 28.781 28.738 -0.020 0.000 0.931 39 Q HN 0.505 nan 8.270 nan 0.000 0.452 40 K N -0.131 120.271 120.400 0.002 0.000 2.284 40 K HA -0.004 4.315 4.320 -0.002 0.000 0.198 40 K C 1.366 178.006 176.600 0.065 0.000 1.048 40 K CA 0.544 56.864 56.287 0.054 0.000 0.987 40 K CB 0.473 33.047 32.500 0.124 0.000 0.800 40 K HN 0.051 nan 8.250 nan 0.000 0.486 41 E N 0.313 120.538 120.200 0.042 0.000 2.460 41 E HA 0.155 4.504 4.350 -0.002 0.000 0.200 41 E C 0.315 176.948 176.600 0.054 0.000 1.011 41 E CA 0.246 56.689 56.400 0.072 0.000 0.912 41 E CB 0.592 30.344 29.700 0.087 0.000 0.953 41 E HN 0.193 nan 8.360 nan 0.000 0.494 42 L N 0.422 121.657 121.223 0.019 0.000 2.333 42 L HA 0.349 4.688 4.340 -0.002 0.000 0.269 42 L C 0.152 177.060 176.870 0.064 0.000 1.010 42 L CA -0.608 54.250 54.840 0.029 0.000 0.818 42 L CB 2.042 44.022 42.059 -0.131 0.000 1.306 42 L HN -0.298 nan 8.230 nan 0.000 0.430 43 T N 2.885 117.527 114.554 0.148 0.000 4.104 43 T HA 0.215 4.564 4.350 -0.002 0.000 0.285 43 T C 0.837 175.657 174.700 0.199 0.000 1.346 43 T CA 0.323 62.505 62.100 0.137 0.000 1.158 43 T CB -0.422 68.517 68.868 0.119 0.000 1.290 43 T HN 0.420 nan 8.240 nan 0.000 0.975 44 I N 0.596 121.233 120.570 0.111 0.000 4.018 44 I HA 0.255 4.424 4.170 -0.002 0.000 0.337 44 I C 2.090 178.253 176.117 0.076 0.000 1.327 44 I CA 0.017 61.381 61.300 0.107 0.000 1.100 44 I CB 0.133 38.052 38.000 -0.135 0.000 1.025 44 I HN 0.592 nan 8.210 nan 0.000 0.396 45 G N 0.655 109.491 108.800 0.060 0.000 2.450 45 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.220 45 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.220 45 G C 1.633 176.560 174.900 0.046 0.000 1.130 45 G CA 1.034 46.159 45.100 0.042 0.000 0.760 45 G HN 0.538 nan 8.290 nan 0.000 0.557 46 S N -0.508 115.226 115.700 0.058 0.000 2.522 46 S HA 0.150 4.618 4.470 -0.002 0.000 0.227 46 S C 1.704 176.336 174.600 0.052 0.000 0.986 46 S CA 0.765 58.994 58.200 0.047 0.000 0.929 46 S CB 0.066 63.292 63.200 0.042 0.000 0.769 46 S HN 0.427 nan 8.310 nan 0.000 0.529 47 K N 0.211 120.655 120.400 0.073 0.000 2.402 47 K HA 0.412 4.731 4.320 -0.002 0.000 0.204 47 K C 1.060 177.695 176.600 0.057 0.000 1.056 47 K CA -0.117 56.218 56.287 0.080 0.000 1.069 47 K CB 0.116 32.709 32.500 0.155 0.000 0.888 47 K HN 0.265 nan 8.250 nan 0.000 0.546 48 L N 1.228 122.475 121.223 0.040 0.000 2.353 48 L HA -0.141 4.198 4.340 -0.002 0.000 0.220 48 L C 1.766 178.649 176.870 0.021 0.000 1.133 48 L CA 1.066 55.920 54.840 0.023 0.000 0.798 48 L CB -0.064 42.004 42.059 0.015 0.000 0.922 48 L HN 0.211 nan 8.230 nan 0.000 0.445 49 Q N -0.532 119.282 119.800 0.022 0.000 2.319 49 Q HA 0.038 4.377 4.340 -0.002 0.000 0.202 49 Q C -0.019 175.991 176.000 0.017 0.000 0.896 49 Q CA -0.024 55.789 55.803 0.017 0.000 0.942 49 Q CB 0.032 28.779 28.738 0.015 0.000 1.083 49 Q HN 0.451 nan 8.270 nan 0.000 0.510 50 D N 0.012 120.425 120.400 0.022 0.000 2.472 50 D HA 0.084 4.722 4.640 -0.002 0.000 0.237 50 D C 1.172 177.481 176.300 0.015 0.000 1.141 50 D CA 0.498 54.510 54.000 0.020 0.000 0.875 50 D CB 0.998 41.816 40.800 0.030 0.000 1.192 50 D HN 0.079 nan 8.370 nan 0.000 0.450 51 A N 3.532 126.358 122.820 0.010 0.000 1.892 51 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 51 A C 1.910 179.498 177.584 0.005 0.000 1.188 51 A CA 1.782 53.823 52.037 0.007 0.000 0.631 51 A CB -0.641 18.361 19.000 0.004 0.000 0.822 51 A HN 0.830 nan 8.150 nan 0.000 0.447 52 E N -0.618 119.584 120.200 0.003 0.000 2.112 52 E HA -0.032 4.317 4.350 -0.002 0.000 0.190 52 E C 1.905 178.503 176.600 -0.004 0.000 0.979 52 E CA 0.894 57.292 56.400 -0.003 0.000 0.814 52 E CB -0.211 29.484 29.700 -0.009 0.000 0.762 52 E HN 0.682 nan 8.360 nan 0.000 0.460 53 I N 1.232 121.805 120.570 0.004 0.000 2.315 53 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 53 I C 2.496 178.618 176.117 0.009 0.000 1.117 53 I CA 0.815 62.116 61.300 0.001 0.000 1.404 53 I CB -0.244 37.765 38.000 0.015 0.000 1.071 53 I HN 0.083 nan 8.210 nan 0.000 0.419 54 A N 0.609 123.437 122.820 0.013 0.000 1.972 54 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 54 A C 2.283 179.878 177.584 0.019 0.000 1.169 54 A CA 1.516 53.562 52.037 0.016 0.000 0.635 54 A CB -0.409 18.599 19.000 0.013 0.000 0.810 54 A HN 0.231 nan 8.150 nan 0.000 0.446 55 R N -0.544 119.965 120.500 0.016 0.000 2.090 55 R HA 0.177 4.516 4.340 -0.002 0.000 0.228 55 R C 0.997 177.318 176.300 0.035 0.000 1.110 55 R CA 0.321 56.433 56.100 0.020 0.000 0.973 55 R CB -0.575 29.733 30.300 0.013 0.000 0.869 55 R HN 0.495 nan 8.270 nan 0.000 0.440 59 D N 1.294 121.717 120.400 0.039 0.000 2.144 59 D HA -0.049 4.590 4.640 -0.002 0.000 0.199 59 D C 1.853 178.167 176.300 0.023 0.000 0.984 59 D CA 1.087 55.110 54.000 0.038 0.000 0.834 59 D CB 0.198 41.035 40.800 0.061 0.000 0.955 59 D HN 0.094 nan 8.370 nan 0.000 0.465 60 L N 0.203 121.438 121.223 0.019 0.000 2.017 60 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 60 L C 2.009 178.864 176.870 -0.026 0.000 1.073 60 L CA 1.141 55.961 54.840 -0.033 0.000 0.745 60 L CB -0.456 41.560 42.059 -0.071 0.000 0.894 60 L HN 0.070 nan 8.230 nan 0.000 0.432 61 D N -0.113 120.280 120.400 -0.011 0.000 2.144 61 D HA -0.130 4.508 4.640 -0.002 0.000 0.200 61 D C 2.352 178.649 176.300 -0.005 0.000 0.978 61 D CA 0.947 54.941 54.000 -0.009 0.000 0.833 61 D CB -0.058 40.740 40.800 -0.003 0.000 0.961 61 D HN 0.211 nan 8.370 nan 0.000 0.470 62 R N 0.306 120.806 120.500 0.000 0.000 2.189 62 R HA 0.027 4.365 4.340 -0.002 0.000 0.223 62 R C 0.554 176.854 176.300 -0.001 0.000 1.092 62 R CA 0.616 56.717 56.100 0.002 0.000 0.989 62 R CB 0.094 30.399 30.300 0.007 0.000 0.876 62 R HN 0.130 nan 8.270 nan 0.000 0.457 63 N N 0.944 119.641 118.700 -0.005 0.000 2.401 63 N HA 0.010 4.749 4.740 -0.002 0.000 0.264 63 N C 0.630 176.130 175.510 -0.017 0.000 1.238 63 N CA 0.022 53.068 53.050 -0.008 0.000 0.889 63 N CB 0.935 39.419 38.487 -0.006 0.000 1.196 63 N HN 0.313 nan 8.380 nan 0.000 0.511 64 K N -0.123 120.267 120.400 -0.017 0.000 2.211 64 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 64 K C 0.281 176.869 176.600 -0.021 0.000 1.047 64 K CA 1.226 57.499 56.287 -0.023 0.000 0.935 64 K CB 0.157 32.646 32.500 -0.017 0.000 0.728 64 K HN -0.070 nan 8.250 nan 0.000 0.452 65 D N 1.068 121.461 120.400 -0.013 0.000 2.339 65 D HA 0.004 4.643 4.640 -0.002 0.000 0.217 65 D C 0.072 176.369 176.300 -0.006 0.000 1.050 65 D CA 0.309 54.304 54.000 -0.008 0.000 0.856 65 D CB 0.241 41.038 40.800 -0.004 0.000 0.922 65 D HN 0.378 nan 8.370 nan 0.000 0.518 66 Q N 1.165 120.961 119.800 -0.007 0.000 2.352 66 Q HA 0.098 4.437 4.340 -0.002 0.000 0.260 66 Q C 0.289 176.288 176.000 -0.000 0.000 0.976 66 Q CA 0.070 55.872 55.803 -0.001 0.000 0.881 66 Q CB 1.270 30.007 28.738 -0.002 0.000 1.235 66 Q HN 0.018 nan 8.270 nan 0.000 0.419 67 E N 1.137 121.346 120.200 0.014 0.000 2.318 67 E HA 0.362 4.711 4.350 -0.002 0.000 0.265 67 E C -0.902 175.724 176.600 0.043 0.000 1.069 67 E CA -0.381 56.036 56.400 0.029 0.000 0.893 67 E CB 1.611 31.338 29.700 0.044 0.000 1.076 67 E HN 0.241 nan 8.360 nan 0.000 0.414 68 V N 3.011 122.969 119.914 0.072 0.000 2.577 68 V HA 0.185 4.303 4.120 -0.002 0.000 0.303 68 V C 0.017 176.239 176.094 0.213 0.000 1.042 68 V CA -1.123 61.243 62.300 0.110 0.000 0.872 68 V CB 1.716 33.589 31.823 0.082 0.000 0.998 68 V HN 0.660 nan 8.190 nan 0.000 0.423 69 N N 2.720 121.537 118.700 0.196 0.000 2.448 69 N HA 0.275 5.014 4.740 -0.002 0.000 0.274 69 N C 0.748 176.371 175.510 0.188 0.000 1.239 69 N CA -0.758 52.446 53.050 0.257 0.000 0.982 69 N CB 0.525 39.121 38.487 0.181 0.000 1.199 69 N HN 0.451 nan 8.380 nan 0.000 0.576 70 F N -0.115 119.739 119.950 -0.159 0.000 2.102 70 F HA -0.173 4.353 4.527 -0.003 0.000 0.298 70 F C 2.491 178.200 175.800 -0.151 0.000 1.105 70 F CA 2.014 59.659 58.000 -0.592 0.000 1.239 70 F CB -0.262 38.306 39.000 -0.720 0.000 0.991 70 F HN 0.653 nan 8.300 nan 0.000 0.474 71 Q N 0.815 120.581 119.800 -0.058 0.000 2.096 71 Q HA -0.238 4.100 4.340 -0.002 0.000 0.204 71 Q C 1.960 177.890 176.000 -0.117 0.000 0.982 71 Q CA 2.416 58.160 55.803 -0.100 0.000 0.850 71 Q CB -0.435 28.319 28.738 0.026 0.000 0.901 71 Q HN 0.612 nan 8.270 nan 0.000 0.422 72 E N -1.174 119.012 120.200 -0.023 0.000 2.106 72 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 72 E C 1.722 178.350 176.600 0.048 0.000 0.984 72 E CA 0.994 57.407 56.400 0.022 0.000 0.806 72 E CB -0.334 29.402 29.700 0.060 0.000 0.750 72 E HN 0.541 nan 8.360 nan 0.000 0.458 73 Y N 1.179 121.410 120.300 -0.115 0.000 2.128 73 Y HA -0.269 4.280 4.550 -0.002 0.000 0.284 73 Y C 2.043 177.861 175.900 -0.136 0.000 1.154 73 Y CA 1.343 59.390 58.100 -0.088 0.000 1.149 73 Y CB -0.436 37.995 38.460 -0.048 0.000 0.976 73 Y HN -0.187 nan 8.280 nan 0.000 0.505 74 V N 0.178 119.765 119.914 -0.544 0.000 2.295 74 V HA -0.324 3.795 4.120 -0.002 0.000 0.246 74 V C 2.337 178.243 176.094 -0.313 0.000 1.049 74 V CA 2.459 64.402 62.300 -0.596 0.000 1.024 74 V CB -1.234 30.231 31.823 -0.597 0.000 0.648 74 V HN 0.542 nan 8.190 nan 0.000 0.447 75 T N 0.183 114.628 114.554 -0.182 0.000 2.665 75 T HA -0.258 4.090 4.350 -0.002 0.000 0.268 75 T C 1.672 176.328 174.700 -0.073 0.000 1.035 75 T CA 2.240 64.282 62.100 -0.097 0.000 1.151 75 T CB -0.460 68.382 68.868 -0.043 0.000 0.862 75 T HN 0.489 nan 8.240 nan 0.000 0.438 76 F N 1.552 121.404 119.950 -0.164 0.000 2.126 76 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 76 F C 1.940 177.636 175.800 -0.172 0.000 1.096 76 F CA 1.122 59.042 58.000 -0.134 0.000 1.255 76 F CB -0.409 38.535 39.000 -0.094 0.000 0.997 76 F HN 0.055 nan 8.300 nan 0.000 0.479 77 L N -0.125 120.998 121.223 -0.168 0.000 2.083 77 L HA -0.164 4.174 4.340 -0.002 0.000 0.209 77 L C 2.777 179.498 176.870 -0.249 0.000 1.083 77 L CA 1.258 55.946 54.840 -0.255 0.000 0.752 77 L CB -1.575 40.294 42.059 -0.317 0.000 0.899 77 L HN 0.366 nan 8.230 nan 0.000 0.433 78 G N -0.419 108.251 108.800 -0.215 0.000 2.418 78 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.217 78 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.217 78 G C 1.786 176.578 174.900 -0.181 0.000 1.158 78 G CA 0.789 45.791 45.100 -0.162 0.000 0.771 78 G HN 0.464 nan 8.290 nan 0.000 0.545 79 A N 0.448 123.120 122.820 -0.247 0.000 1.877 79 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 79 A C 2.360 179.765 177.584 -0.298 0.000 1.186 79 A CA 1.759 53.639 52.037 -0.261 0.000 0.620 79 A CB -0.474 18.343 19.000 -0.305 0.000 0.822 79 A HN 0.467 nan 8.150 nan 0.000 0.443 80 L N -0.249 120.703 121.223 -0.452 0.000 2.056 80 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 80 L C 2.650 179.448 176.870 -0.120 0.000 1.078 80 L CA 2.161 56.790 54.840 -0.352 0.000 0.749 80 L CB -0.924 40.844 42.059 -0.485 0.000 0.901 80 L HN 0.338 nan 8.230 nan 0.000 0.433 81 A N -0.315 122.454 122.820 -0.084 0.000 1.948 81 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 81 A C 2.284 179.871 177.584 0.003 0.000 1.177 81 A CA 2.171 54.225 52.037 0.028 0.000 0.636 81 A CB -1.064 17.931 19.000 -0.008 0.000 0.815 81 A HN 0.528 nan 8.150 nan 0.000 0.449 82 L N -0.519 120.676 121.223 -0.046 0.000 2.127 82 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 82 L C 2.180 179.035 176.870 -0.026 0.000 1.089 82 L CA 1.613 56.428 54.840 -0.042 0.000 0.757 82 L CB -0.395 41.628 42.059 -0.059 0.000 0.899 82 L HN 0.714 nan 8.230 nan 0.000 0.434 83 I N -6.039 114.524 120.570 -0.012 0.000 4.018 83 I HA 0.012 4.181 4.170 -0.002 0.000 0.337 83 I C 1.779 177.940 176.117 0.074 0.000 1.327 83 I CA 0.087 61.392 61.300 0.008 0.000 1.100 83 I CB 0.023 38.016 38.000 -0.012 0.000 1.025 83 I HN 0.042 nan 8.210 nan 0.000 0.396 84 Y N 1.376 121.636 120.300 -0.066 0.000 2.701 84 Y HA 0.370 4.919 4.550 -0.001 0.000 0.275 84 Y C 0.725 176.601 175.900 -0.041 0.000 1.133 84 Y CA -0.290 57.779 58.100 -0.051 0.000 1.241 84 Y CB 0.240 38.665 38.460 -0.059 0.000 1.389 84 Y HN 0.086 nan 8.280 nan 0.000 0.486 85 N N 1.825 120.415 118.700 -0.184 0.000 2.497 85 N HA -0.042 4.697 4.740 -0.002 0.000 0.271 85 N C 0.555 175.953 175.510 -0.187 0.000 1.142 85 N CA 0.268 53.155 53.050 -0.272 0.000 0.965 85 N CB 1.231 39.656 38.487 -0.103 0.000 1.077 85 N HN 0.304 nan 8.380 nan 0.000 0.462 86 E N 3.285 123.366 120.200 -0.199 0.000 2.118 86 E HA -0.117 4.232 4.350 -0.002 0.000 0.195 86 E C 1.449 177.999 176.600 -0.083 0.000 0.992 86 E CA 1.003 57.326 56.400 -0.128 0.000 0.804 86 E CB -0.381 29.251 29.700 -0.113 0.000 0.741 86 E HN 0.733 nan 8.360 nan 0.000 0.458 87 A N 0.180 122.953 122.820 -0.078 0.000 2.121 87 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 87 A C 2.033 179.589 177.584 -0.047 0.000 1.154 87 A CA 0.654 52.659 52.037 -0.054 0.000 0.679 87 A CB -0.357 18.615 19.000 -0.047 0.000 0.795 87 A HN 0.218 nan 8.150 nan 0.000 0.458 88 L N -0.532 120.660 121.223 -0.052 0.000 2.592 88 L HA 0.069 4.408 4.340 -0.002 0.000 0.227 88 L C 0.174 177.020 176.870 -0.039 0.000 1.127 88 L CA -0.144 54.671 54.840 -0.042 0.000 0.884 88 L CB -0.106 41.928 42.059 -0.041 0.000 1.065 88 L HN 0.083 nan 8.230 nan 0.000 0.457 89 K N 1.421 121.795 120.400 -0.043 0.000 2.326 89 K HA 0.435 4.754 4.320 -0.002 0.000 0.275 89 K C 0.683 177.266 176.600 -0.030 0.000 1.018 89 K CA 0.635 56.901 56.287 -0.036 0.000 0.962 89 K CB 0.785 33.261 32.500 -0.040 0.000 0.953 89 K HN 0.182 nan 8.250 nan 0.000 0.475 90 G N 0.000 108.785 108.800 -0.025 0.000 5.446 90 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 90 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 90 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 90 G HN 0.000 nan 8.290 nan 0.000 0.925