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 3mw6_1_C DATA FIRST_RESID 5 DATA SEQUENCE TALGAALKSA VQTXSKKKQT EXIADHIYGK YDVFKRFKPL ALGIDQDLIA DATA SEQUENCE ALPQYDAALI ARVLANHCRR PRYLKALARG GKRFDLNNRF KGEVTPEEQA DATA SEQUENCE IAQNHPFVQQ AL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.690 174.700 -0.016 0.000 1.109 5 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 5 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 6 A N 0.518 123.329 122.820 -0.015 0.000 2.390 6 A HA 0.537 4.857 4.320 -0.000 0.000 0.232 6 A C 1.612 179.185 177.584 -0.017 0.000 1.233 6 A CA 0.543 52.571 52.037 -0.015 0.000 0.907 6 A CB -0.417 18.576 19.000 -0.012 0.000 0.967 6 A HN 0.582 nan 8.150 nan 0.000 0.512 7 L N -3.261 117.950 121.223 -0.020 0.000 2.463 7 L HA 0.403 4.743 4.340 -0.000 0.000 0.219 7 L C 2.020 178.871 176.870 -0.032 0.000 1.088 7 L CA 1.291 56.118 54.840 -0.023 0.000 0.849 7 L CB -0.790 41.256 42.059 -0.021 0.000 1.012 7 L HN 0.092 nan 8.230 nan 0.000 0.468 8 G N 0.068 108.847 108.800 -0.035 0.000 2.453 8 G HA2 0.025 3.985 3.960 -0.000 0.000 0.215 8 G HA3 0.025 3.985 3.960 -0.000 0.000 0.215 8 G C 1.682 176.554 174.900 -0.047 0.000 1.147 8 G CA 0.659 45.729 45.100 -0.049 0.000 0.802 8 G HN 0.444 nan 8.290 nan 0.000 0.535 9 A N 1.505 124.305 122.820 -0.033 0.000 1.858 9 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 9 A C 2.831 180.400 177.584 -0.025 0.000 1.190 9 A CA 2.340 54.361 52.037 -0.027 0.000 0.617 9 A CB -0.962 18.026 19.000 -0.019 0.000 0.827 9 A HN 0.738 nan 8.150 nan 0.000 0.443 10 A N -0.468 122.338 122.820 -0.023 0.000 1.865 10 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 10 A C 2.173 179.743 177.584 -0.022 0.000 1.191 10 A CA 1.941 53.966 52.037 -0.019 0.000 0.623 10 A CB -0.771 18.219 19.000 -0.017 0.000 0.826 10 A HN 0.779 nan 8.150 nan 0.000 0.444 11 L N 0.005 121.209 121.223 -0.033 0.000 1.989 11 L HA -0.157 4.182 4.340 -0.000 0.000 0.211 11 L C 2.295 179.137 176.870 -0.046 0.000 1.071 11 L CA 2.797 57.612 54.840 -0.042 0.000 0.749 11 L CB -0.804 41.215 42.059 -0.066 0.000 0.890 11 L HN 0.483 nan 8.230 nan 0.000 0.431 12 K N -0.937 119.428 120.400 -0.058 0.000 2.074 12 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 12 K C 2.010 178.602 176.600 -0.014 0.000 1.048 12 K CA 1.871 58.130 56.287 -0.047 0.000 0.926 12 K CB -0.154 32.318 32.500 -0.046 0.000 0.713 12 K HN 0.470 nan 8.250 nan 0.000 0.444 13 S N 0.545 116.238 115.700 -0.012 0.000 2.353 13 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 13 S C 2.093 176.696 174.600 0.006 0.000 1.035 13 S CA 1.251 59.450 58.200 -0.002 0.000 1.025 13 S CB -0.506 62.692 63.200 -0.004 0.000 0.902 13 S HN 0.547 nan 8.310 nan 0.000 0.440 14 A N 1.762 124.585 122.820 0.004 0.000 1.873 14 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 14 A C 2.514 180.114 177.584 0.027 0.000 1.193 14 A CA 2.137 54.181 52.037 0.012 0.000 0.629 14 A CB -1.299 17.706 19.000 0.009 0.000 0.826 14 A HN 0.649 nan 8.150 nan 0.000 0.447 15 V N -2.236 117.702 119.914 0.039 0.000 2.626 15 V HA -0.251 3.869 4.120 -0.000 0.000 0.252 15 V C 1.953 178.087 176.094 0.066 0.000 1.067 15 V CA 2.305 64.651 62.300 0.077 0.000 1.081 15 V CB -1.124 30.788 31.823 0.148 0.000 0.686 15 V HN 0.620 nan 8.190 nan 0.000 0.468 16 Q N 1.468 121.296 119.800 0.047 0.000 2.437 16 Q HA -0.010 4.330 4.340 -0.000 0.000 0.210 16 Q C 1.348 177.365 176.000 0.028 0.000 0.972 16 Q CA 1.262 57.087 55.803 0.037 0.000 0.903 16 Q CB -0.239 28.514 28.738 0.026 0.000 0.967 16 Q HN 0.956 nan 8.270 nan 0.000 0.486 20 K N 1.062 121.468 120.400 0.010 0.000 2.025 20 K HA 0.170 4.490 4.320 -0.000 0.000 0.207 20 K C 1.935 178.536 176.600 0.002 0.000 1.049 20 K CA 1.635 57.926 56.287 0.007 0.000 0.933 20 K CB -0.337 32.167 32.500 0.008 0.000 0.714 20 K HN 0.550 nan 8.250 nan 0.000 0.438 21 K N 0.135 120.537 120.400 0.004 0.000 2.057 21 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 21 K C 1.889 178.488 176.600 -0.002 0.000 1.049 21 K CA 1.365 57.653 56.287 0.002 0.000 0.931 21 K CB 0.004 32.507 32.500 0.005 0.000 0.714 21 K HN -0.113 nan 8.250 nan 0.000 0.440 22 K N 1.088 121.488 120.400 0.001 0.000 2.097 22 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 22 K C 2.062 178.658 176.600 -0.007 0.000 1.050 22 K CA 1.277 57.564 56.287 0.001 0.000 0.938 22 K CB -0.019 32.486 32.500 0.008 0.000 0.718 22 K HN 0.195 nan 8.250 nan 0.000 0.442 23 Q N -0.807 118.990 119.800 -0.006 0.000 2.046 23 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 23 Q C 2.046 177.996 176.000 -0.082 0.000 0.975 23 Q CA 2.047 57.838 55.803 -0.019 0.000 0.836 23 Q CB -0.306 28.438 28.738 0.009 0.000 0.896 23 Q HN 0.546 nan 8.270 nan 0.000 0.428 24 T N -0.873 113.644 114.554 -0.062 0.000 2.788 24 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 24 T C 0.698 175.352 174.700 -0.078 0.000 1.044 24 T CA 0.616 62.667 62.100 -0.081 0.000 1.139 24 T CB -0.066 68.777 68.868 -0.042 0.000 0.867 24 T HN 0.173 nan 8.240 nan 0.000 0.454 28 A N 0.897 123.615 122.820 -0.169 0.000 1.873 28 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 28 A C 1.730 179.363 177.584 0.080 0.000 1.186 28 A CA 2.381 54.392 52.037 -0.044 0.000 0.616 28 A CB -0.462 18.592 19.000 0.090 0.000 0.823 28 A HN 0.402 nan 8.150 nan 0.000 0.442 29 D N -1.304 119.132 120.400 0.060 0.000 2.104 29 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 29 D C 1.710 178.057 176.300 0.079 0.000 0.994 29 D CA 1.701 55.749 54.000 0.081 0.000 0.830 29 D CB -0.589 40.229 40.800 0.030 0.000 0.959 29 D HN 0.771 nan 8.370 nan 0.000 0.452 30 H N -0.044 118.986 119.070 -0.066 0.000 2.265 30 H HA -0.089 4.467 4.556 -0.000 0.000 0.295 30 H C 2.350 177.597 175.328 -0.136 0.000 1.084 30 H CA 1.414 57.421 56.048 -0.068 0.000 1.261 30 H CB -0.091 29.663 29.762 -0.013 0.000 1.360 30 H HN 0.054 nan 8.280 nan 0.000 0.487 31 I N -0.218 120.333 120.570 -0.031 0.000 2.127 31 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 31 I C 1.827 177.798 176.117 -0.244 0.000 1.075 31 I CA 1.463 62.611 61.300 -0.254 0.000 1.334 31 I CB -0.378 37.219 38.000 -0.672 0.000 1.040 31 I HN 0.385 nan 8.210 nan 0.000 0.405 32 Y N 0.495 120.729 120.300 -0.111 0.000 2.333 32 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 32 Y C 2.543 178.435 175.900 -0.013 0.000 1.144 32 Y CA 1.118 59.196 58.100 -0.037 0.000 1.228 32 Y CB -0.556 37.893 38.460 -0.019 0.000 0.985 32 Y HN 0.157 nan 8.280 nan 0.000 0.542 33 G N -0.606 108.255 108.800 0.101 0.000 2.430 33 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 33 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 33 G C 1.584 176.459 174.900 -0.042 0.000 1.146 33 G CA 0.565 45.681 45.100 0.027 0.000 0.793 33 G HN 0.285 nan 8.290 nan 0.000 0.537 34 K N -0.917 119.410 120.400 -0.121 0.000 2.202 34 K HA 0.150 4.470 4.320 -0.000 0.000 0.201 34 K C -0.396 176.008 176.600 -0.327 0.000 1.051 34 K CA 0.004 56.100 56.287 -0.317 0.000 0.977 34 K CB 0.076 32.233 32.500 -0.571 0.000 0.792 34 K HN 0.332 nan 8.250 nan 0.000 0.469 35 Y N 1.475 121.796 120.300 0.036 0.000 2.356 35 Y HA 0.113 4.663 4.550 -0.000 0.000 0.334 35 Y C 0.301 176.254 175.900 0.088 0.000 0.958 35 Y CA -1.213 56.930 58.100 0.071 0.000 1.196 35 Y CB 1.711 40.248 38.460 0.128 0.000 1.137 35 Y HN 0.049 nan 8.280 nan 0.000 0.485 36 D N 1.567 122.088 120.400 0.202 0.000 2.149 36 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 36 D C 2.281 178.623 176.300 0.071 0.000 0.990 36 D CA 1.690 55.758 54.000 0.113 0.000 0.839 36 D CB -0.131 40.705 40.800 0.059 0.000 0.948 36 D HN 0.510 nan 8.370 nan 0.000 0.460 37 V N -1.357 118.590 119.914 0.055 0.000 2.392 37 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 37 V C 2.167 178.157 176.094 -0.174 0.000 1.059 37 V CA 1.395 63.639 62.300 -0.094 0.000 1.051 37 V CB -1.116 30.637 31.823 -0.116 0.000 0.658 37 V HN -0.035 nan 8.190 nan 0.000 0.455 38 F N 1.021 120.887 119.950 -0.139 0.000 2.149 38 F HA 0.086 4.612 4.527 -0.000 0.000 0.294 38 F C 2.614 178.308 175.800 -0.176 0.000 1.095 38 F CA 2.107 59.895 58.000 -0.353 0.000 1.276 38 F CB -0.386 38.241 39.000 -0.621 0.000 1.023 38 F HN 0.062 nan 8.300 nan 0.000 0.480 39 K N 0.488 121.008 120.400 0.199 0.000 2.097 39 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 39 K C 1.536 178.250 176.600 0.190 0.000 1.049 39 K CA 1.334 57.760 56.287 0.232 0.000 0.933 39 K CB -0.005 32.612 32.500 0.196 0.000 0.717 39 K HN 0.134 nan 8.250 nan 0.000 0.442 40 R N -0.442 120.137 120.500 0.133 0.000 2.427 40 R HA 0.104 4.444 4.340 -0.000 0.000 0.262 40 R C -0.537 175.930 176.300 0.278 0.000 0.943 40 R CA -0.157 56.052 56.100 0.181 0.000 1.081 40 R CB 0.087 30.426 30.300 0.065 0.000 1.166 40 R HN 0.107 nan 8.270 nan 0.000 0.534 41 F N 1.509 121.573 119.950 0.189 0.000 2.907 41 F HA -0.316 4.210 4.527 -0.000 0.000 0.244 41 F C -0.012 175.854 175.800 0.110 0.000 1.007 41 F CA 0.888 59.026 58.000 0.230 0.000 0.872 41 F CB -1.332 37.774 39.000 0.177 0.000 0.767 41 F HN -0.022 nan 8.300 nan 0.000 0.837 42 K N 0.672 121.142 120.400 0.116 0.000 2.144 42 K HA 0.370 4.690 4.320 -0.000 0.000 0.270 42 K C -2.193 174.501 176.600 0.156 0.000 1.005 42 K CA -1.785 54.516 56.287 0.023 0.000 0.932 42 K CB 0.480 32.802 32.500 -0.297 0.000 1.021 42 K HN -0.161 nan 8.250 nan 0.000 0.462 43 P HA -0.023 nan 4.420 nan 0.000 0.264 43 P C -0.748 176.710 177.300 0.264 0.000 1.193 43 P CA 0.296 63.470 63.100 0.123 0.000 0.763 43 P CB 0.390 32.125 31.700 0.058 0.000 0.810 44 L N 2.142 123.535 121.223 0.285 0.000 2.334 44 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 44 L C 0.959 177.894 176.870 0.108 0.000 1.075 44 L CA -1.133 53.783 54.840 0.127 0.000 0.804 44 L CB 0.778 42.826 42.059 -0.018 0.000 1.174 44 L HN 0.378 nan 8.230 nan 0.000 0.438 45 A N 3.694 126.557 122.820 0.071 0.000 2.561 45 A HA 0.172 4.491 4.320 -0.000 0.000 0.234 45 A C 0.116 177.721 177.584 0.035 0.000 1.055 45 A CA -0.197 51.865 52.037 0.041 0.000 0.756 45 A CB -0.161 18.854 19.000 0.026 0.000 0.986 45 A HN 0.633 nan 8.150 nan 0.000 0.505 46 L N 1.604 122.845 121.223 0.030 0.000 2.485 46 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 46 L C 1.574 178.455 176.870 0.019 0.000 1.207 46 L CA 1.064 55.921 54.840 0.029 0.000 0.855 46 L CB 0.057 42.129 42.059 0.022 0.000 1.114 46 L HN 1.255 nan 8.230 nan 0.000 0.485 47 G N 2.787 111.599 108.800 0.019 0.000 2.153 47 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 47 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 47 G C 0.664 175.568 174.900 0.006 0.000 0.994 47 G CA 0.467 45.574 45.100 0.012 0.000 0.698 47 G HN 0.678 nan 8.290 nan 0.000 0.521 48 I N 1.351 121.926 120.570 0.009 0.000 2.454 48 I HA -0.075 4.095 4.170 -0.000 0.000 0.254 48 I C 2.475 178.592 176.117 -0.000 0.000 1.156 48 I CA 2.325 63.625 61.300 -0.000 0.000 1.433 48 I CB -0.059 37.940 38.000 -0.002 0.000 1.082 48 I HN 0.409 nan 8.210 nan 0.000 0.432 49 D N -0.415 119.989 120.400 0.008 0.000 2.117 49 D HA -0.262 4.377 4.640 -0.000 0.000 0.197 49 D C 1.748 178.042 176.300 -0.010 0.000 0.987 49 D CA 1.285 55.285 54.000 -0.000 0.000 0.829 49 D CB -0.762 40.042 40.800 0.006 0.000 0.961 49 D HN 0.349 nan 8.370 nan 0.000 0.460 50 Q N 0.525 120.322 119.800 -0.006 0.000 2.084 50 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 50 Q C 1.703 177.694 176.000 -0.014 0.000 0.978 50 Q CA 1.406 57.205 55.803 -0.007 0.000 0.844 50 Q CB -0.455 28.282 28.738 -0.003 0.000 0.898 50 Q HN 0.456 nan 8.270 nan 0.000 0.426 51 D N 0.545 120.933 120.400 -0.020 0.000 2.117 51 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 51 D C 2.154 178.424 176.300 -0.049 0.000 0.987 51 D CA 0.659 54.640 54.000 -0.033 0.000 0.829 51 D CB -0.230 40.544 40.800 -0.044 0.000 0.961 51 D HN 0.175 nan 8.370 nan 0.000 0.460 52 L N 0.294 121.480 121.223 -0.062 0.000 2.046 52 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 52 L C 2.477 179.326 176.870 -0.035 0.000 1.077 52 L CA 0.717 55.510 54.840 -0.078 0.000 0.747 52 L CB -0.222 41.774 42.059 -0.104 0.000 0.896 52 L HN 0.018 nan 8.230 nan 0.000 0.432 53 I N -0.375 120.181 120.570 -0.024 0.000 2.179 53 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 53 I C 2.752 178.863 176.117 -0.010 0.000 1.088 53 I CA 1.206 62.500 61.300 -0.010 0.000 1.357 53 I CB -0.442 37.553 38.000 -0.007 0.000 1.051 53 I HN 0.202 nan 8.210 nan 0.000 0.409 54 A N 0.584 123.397 122.820 -0.011 0.000 1.933 54 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 54 A C 2.462 180.041 177.584 -0.007 0.000 1.175 54 A CA 1.817 53.849 52.037 -0.009 0.000 0.628 54 A CB -0.692 18.304 19.000 -0.006 0.000 0.814 54 A HN 0.445 nan 8.150 nan 0.000 0.444 55 A N -1.104 121.716 122.820 -0.001 0.000 2.016 55 A HA 0.342 4.662 4.320 -0.000 0.000 0.217 55 A C 1.145 178.727 177.584 -0.003 0.000 1.162 55 A CA 0.691 52.741 52.037 0.022 0.000 0.662 55 A CB -0.180 18.862 19.000 0.069 0.000 0.812 55 A HN 0.408 nan 8.150 nan 0.000 0.450 56 L N 0.450 121.658 121.223 -0.024 0.000 2.784 56 L HA 0.230 4.570 4.340 -0.000 0.000 0.241 56 L C -1.772 175.046 176.870 -0.087 0.000 1.352 56 L CA -1.298 53.498 54.840 -0.073 0.000 0.911 56 L CB 1.212 43.281 42.059 0.016 0.000 1.227 56 L HN 0.128 nan 8.230 nan 0.000 0.501 57 P HA -0.241 nan 4.420 nan 0.000 0.219 57 P C 1.286 178.514 177.300 -0.119 0.000 1.146 57 P CA 1.186 64.241 63.100 -0.076 0.000 0.808 57 P CB 0.213 31.876 31.700 -0.062 0.000 0.779 58 Q N -0.816 118.841 119.800 -0.239 0.000 2.291 58 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 58 Q C 0.222 176.046 176.000 -0.292 0.000 0.970 58 Q CA 1.071 56.682 55.803 -0.321 0.000 0.876 58 Q CB -1.045 27.413 28.738 -0.468 0.000 0.935 58 Q HN 0.262 nan 8.270 nan 0.000 0.455 59 Y N 1.426 121.704 120.300 -0.037 0.000 2.376 59 Y HA 0.283 4.833 4.550 -0.000 0.000 0.325 59 Y C 0.152 176.032 175.900 -0.033 0.000 1.199 59 Y CA -2.151 55.926 58.100 -0.038 0.000 1.206 59 Y CB 0.560 38.981 38.460 -0.065 0.000 1.229 59 Y HN -0.054 nan 8.280 nan 0.000 0.480 60 D N 1.324 121.823 120.400 0.165 0.000 2.363 60 D HA 0.117 4.757 4.640 -0.000 0.000 0.263 60 D C 0.943 177.274 176.300 0.052 0.000 1.258 60 D CA 0.413 54.459 54.000 0.076 0.000 0.907 60 D CB 1.113 41.947 40.800 0.056 0.000 1.107 60 D HN 0.737 nan 8.370 nan 0.000 0.495 61 A N 4.574 127.415 122.820 0.035 0.000 1.927 61 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 61 A C 2.152 179.741 177.584 0.009 0.000 1.185 61 A CA 2.326 54.374 52.037 0.019 0.000 0.639 61 A CB -0.643 18.364 19.000 0.011 0.000 0.820 61 A HN 0.676 nan 8.150 nan 0.000 0.451 62 A N -0.568 122.258 122.820 0.010 0.000 1.902 62 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 62 A C 2.174 179.757 177.584 -0.002 0.000 1.181 62 A CA 1.517 53.557 52.037 0.005 0.000 0.623 62 A CB -0.549 18.456 19.000 0.008 0.000 0.818 62 A HN 0.498 nan 8.150 nan 0.000 0.443 63 L N -0.564 120.657 121.223 -0.004 0.000 2.093 63 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 63 L C 2.439 179.280 176.870 -0.049 0.000 1.085 63 L CA 0.851 55.677 54.840 -0.024 0.000 0.755 63 L CB -0.504 41.538 42.059 -0.029 0.000 0.904 63 L HN 0.379 nan 8.230 nan 0.000 0.435 64 I N 0.214 120.756 120.570 -0.047 0.000 2.163 64 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 64 I C 2.828 178.910 176.117 -0.059 0.000 1.085 64 I CA 1.365 62.620 61.300 -0.075 0.000 1.347 64 I CB -0.484 37.487 38.000 -0.047 0.000 1.044 64 I HN 0.224 nan 8.210 nan 0.000 0.408 65 A N 0.483 123.287 122.820 -0.027 0.000 1.933 65 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 65 A C 2.422 180.004 177.584 -0.004 0.000 1.175 65 A CA 1.614 53.645 52.037 -0.011 0.000 0.628 65 A CB -0.625 18.375 19.000 -0.000 0.000 0.814 65 A HN 0.318 nan 8.150 nan 0.000 0.444 66 R N -0.681 119.815 120.500 -0.007 0.000 2.073 66 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 66 R C 2.029 178.333 176.300 0.008 0.000 1.134 66 R CA 1.688 57.791 56.100 0.004 0.000 0.952 66 R CB -0.394 29.906 30.300 0.000 0.000 0.850 66 R HN 0.342 nan 8.270 nan 0.000 0.433 67 V N 1.191 121.091 119.914 -0.023 0.000 2.343 67 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 67 V C 2.193 178.290 176.094 0.005 0.000 1.051 67 V CA 1.536 63.821 62.300 -0.026 0.000 1.036 67 V CB -0.427 31.327 31.823 -0.114 0.000 0.654 67 V HN 0.339 nan 8.190 nan 0.000 0.451 68 L N 0.829 122.042 121.223 -0.016 0.000 2.083 68 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 68 L C 2.386 179.304 176.870 0.080 0.000 1.083 68 L CA 2.369 57.237 54.840 0.048 0.000 0.752 68 L CB -0.839 41.238 42.059 0.030 0.000 0.899 68 L HN 0.214 nan 8.230 nan 0.000 0.433 69 A N -0.471 122.382 122.820 0.054 0.000 1.898 69 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 69 A C 2.042 179.674 177.584 0.079 0.000 1.181 69 A CA 1.612 53.682 52.037 0.055 0.000 0.620 69 A CB -0.728 18.299 19.000 0.045 0.000 0.819 69 A HN 0.588 nan 8.150 nan 0.000 0.442 70 N N -0.590 118.169 118.700 0.098 0.000 2.166 70 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 70 N C 1.592 177.211 175.510 0.181 0.000 1.019 70 N CA 1.766 54.893 53.050 0.127 0.000 0.856 70 N CB -0.720 37.842 38.487 0.125 0.000 0.993 70 N HN 0.814 nan 8.380 nan 0.000 0.426 71 H N 0.269 119.403 119.070 0.108 0.000 2.293 71 H HA 0.027 4.583 4.556 -0.000 0.000 0.300 71 H C 1.568 176.910 175.328 0.023 0.000 1.082 71 H CA 1.829 57.965 56.048 0.147 0.000 1.308 71 H CB -0.386 29.437 29.762 0.101 0.000 1.375 71 H HN 0.143 nan 8.280 nan 0.000 0.495 72 C N 1.300 120.506 119.300 -0.157 0.000 2.491 72 C HA 0.058 4.518 4.460 -0.000 0.000 0.277 72 C C 2.315 177.332 174.990 0.045 0.000 1.455 72 C CA 0.900 59.708 59.018 -0.350 0.000 1.758 72 C CB -1.302 26.300 27.740 -0.229 0.000 1.745 72 C HN 0.686 nan 8.230 nan 0.000 0.558 73 R N 0.193 120.739 120.500 0.078 0.000 2.397 73 R HA 0.207 4.546 4.340 -0.000 0.000 0.241 73 R C 0.497 176.904 176.300 0.178 0.000 0.914 73 R CA -0.294 55.885 56.100 0.132 0.000 1.071 73 R CB -0.076 30.300 30.300 0.128 0.000 1.116 73 R HN 0.372 nan 8.270 nan 0.000 0.524 74 R N 1.595 122.179 120.500 0.141 0.000 2.643 74 R HA 0.120 4.460 4.340 -0.000 0.000 0.270 74 R C -1.779 174.531 176.300 0.016 0.000 1.061 74 R CA -1.673 54.473 56.100 0.077 0.000 1.107 74 R CB 0.419 30.766 30.300 0.079 0.000 0.999 74 R HN -0.044 nan 8.270 nan 0.000 0.460 75 P HA -0.220 nan 4.420 nan 0.000 0.216 75 P C 0.704 177.877 177.300 -0.212 0.000 1.157 75 P CA 1.563 64.470 63.100 -0.322 0.000 0.880 75 P CB 0.151 31.401 31.700 -0.749 0.000 0.791 76 R N -2.453 117.817 120.500 -0.382 0.000 2.120 76 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 76 R C 2.420 178.578 176.300 -0.237 0.000 1.123 76 R CA 1.176 56.980 56.100 -0.494 0.000 0.975 76 R CB -0.805 28.813 30.300 -1.136 0.000 0.866 76 R HN 0.255 nan 8.270 nan 0.000 0.446 77 Y N 0.802 120.996 120.300 -0.177 0.000 2.184 77 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 77 Y C 1.995 177.886 175.900 -0.016 0.000 1.129 77 Y CA 1.154 59.273 58.100 0.032 0.000 1.144 77 Y CB -0.082 38.377 38.460 -0.003 0.000 0.995 77 Y HN -0.065 nan 8.280 nan 0.000 0.513 78 L N 0.674 121.896 121.223 -0.003 0.000 2.042 78 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 78 L C 2.147 178.959 176.870 -0.097 0.000 1.076 78 L CA 1.934 56.721 54.840 -0.088 0.000 0.749 78 L CB -1.192 40.778 42.059 -0.148 0.000 0.893 78 L HN 0.313 nan 8.230 nan 0.000 0.432 79 K N -0.532 119.827 120.400 -0.069 0.000 2.063 79 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 79 K C 2.086 178.633 176.600 -0.089 0.000 1.048 79 K CA 1.441 57.692 56.287 -0.060 0.000 0.928 79 K CB -0.149 32.315 32.500 -0.061 0.000 0.713 79 K HN 0.287 nan 8.250 nan 0.000 0.442 80 A N 1.667 124.406 122.820 -0.135 0.000 1.902 80 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 80 A C 2.176 179.650 177.584 -0.183 0.000 1.181 80 A CA 1.143 53.097 52.037 -0.138 0.000 0.623 80 A CB -0.614 18.303 19.000 -0.139 0.000 0.818 80 A HN 0.143 nan 8.150 nan 0.000 0.443 81 L N -0.752 120.296 121.223 -0.292 0.000 2.046 81 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 81 L C 3.096 179.903 176.870 -0.104 0.000 1.077 81 L CA 1.151 55.862 54.840 -0.216 0.000 0.747 81 L CB -0.623 41.297 42.059 -0.231 0.000 0.896 81 L HN 0.441 nan 8.230 nan 0.000 0.432 82 A N 0.085 122.857 122.820 -0.081 0.000 1.933 82 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 82 A C 2.447 180.011 177.584 -0.033 0.000 1.175 82 A CA 1.748 53.761 52.037 -0.039 0.000 0.628 82 A CB -0.606 18.383 19.000 -0.018 0.000 0.814 82 A HN 0.381 nan 8.150 nan 0.000 0.444 83 R N -0.677 119.800 120.500 -0.039 0.000 2.120 83 R HA 0.124 4.464 4.340 -0.000 0.000 0.234 83 R C 1.277 177.565 176.300 -0.020 0.000 1.123 83 R CA 1.066 57.152 56.100 -0.023 0.000 0.975 83 R CB -0.514 29.775 30.300 -0.018 0.000 0.866 83 R HN 0.775 nan 8.270 nan 0.000 0.446 84 G N -0.939 107.842 108.800 -0.032 0.000 2.645 84 G HA2 0.045 4.005 3.960 -0.000 0.000 0.239 84 G HA3 0.045 4.005 3.960 -0.000 0.000 0.239 84 G C 0.312 175.203 174.900 -0.015 0.000 1.331 84 G CA -0.330 44.753 45.100 -0.030 0.000 0.890 84 G HN 1.044 nan 8.290 nan 0.000 0.572 85 G N -1.483 107.296 108.800 -0.035 0.000 2.512 85 G HA2 0.216 4.176 3.960 -0.000 0.000 0.210 85 G HA3 0.216 4.176 3.960 -0.000 0.000 0.210 85 G C -0.008 174.836 174.900 -0.094 0.000 1.295 85 G CA 0.477 45.544 45.100 -0.055 0.000 0.934 85 G HN 1.336 nan 8.290 nan 0.000 0.554 86 K N 0.765 121.057 120.400 -0.179 0.000 2.355 86 K HA 0.310 4.630 4.320 -0.000 0.000 0.270 86 K C 0.836 177.332 176.600 -0.174 0.000 1.003 86 K CA -0.002 56.082 56.287 -0.338 0.000 0.957 86 K CB 0.742 32.750 32.500 -0.820 0.000 0.939 86 K HN 0.540 nan 8.250 nan 0.000 0.482 87 R N 1.099 121.487 120.500 -0.186 0.000 2.532 87 R HA 0.430 4.770 4.340 -0.000 0.000 0.272 87 R C -0.424 175.773 176.300 -0.173 0.000 1.032 87 R CA -0.493 55.597 56.100 -0.017 0.000 1.089 87 R CB 0.653 30.961 30.300 0.013 0.000 1.098 87 R HN 0.374 nan 8.270 nan 0.000 0.526 88 F N 0.274 120.269 119.950 0.074 0.000 2.563 88 F HA 0.200 4.727 4.527 -0.000 0.000 0.316 88 F C 0.287 176.095 175.800 0.012 0.000 1.076 88 F CA -0.969 57.079 58.000 0.079 0.000 0.921 88 F CB 1.618 40.660 39.000 0.071 0.000 1.209 88 F HN 0.572 nan 8.300 nan 0.000 0.462 89 D N 1.031 121.532 120.400 0.167 0.000 2.466 89 D HA 0.189 4.829 4.640 -0.000 0.000 0.262 89 D C 0.993 177.320 176.300 0.047 0.000 1.177 89 D CA -0.477 53.564 54.000 0.069 0.000 1.035 89 D CB 0.531 41.353 40.800 0.037 0.000 1.105 89 D HN 0.508 nan 8.370 nan 0.000 0.551 90 L N -0.556 120.647 121.223 -0.035 0.000 2.187 90 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 90 L C 1.355 178.255 176.870 0.049 0.000 1.100 90 L CA 1.286 56.053 54.840 -0.120 0.000 0.765 90 L CB -0.772 41.105 42.059 -0.304 0.000 0.904 90 L HN 0.415 nan 8.230 nan 0.000 0.437 91 N N -0.176 118.568 118.700 0.073 0.000 2.383 91 N HA -0.063 4.677 4.740 -0.000 0.000 0.192 91 N C 0.265 175.834 175.510 0.099 0.000 1.141 91 N CA -0.094 53.014 53.050 0.097 0.000 0.851 91 N CB 0.091 38.617 38.487 0.066 0.000 0.976 91 N HN 0.188 nan 8.380 nan 0.000 0.465 92 N N 0.880 119.660 118.700 0.133 0.000 2.776 92 N HA -0.178 4.561 4.740 -0.000 0.000 0.249 92 N C -1.100 174.547 175.510 0.228 0.000 1.111 92 N CA 0.637 53.801 53.050 0.191 0.000 0.711 92 N CB -0.834 37.707 38.487 0.089 0.000 1.065 92 N HN 0.356 nan 8.380 nan 0.000 0.556 93 R N -0.532 120.053 120.500 0.142 0.000 2.720 93 R HA 0.437 4.777 4.340 -0.000 0.000 0.272 93 R C 0.113 176.392 176.300 -0.034 0.000 0.991 93 R CA -0.774 55.312 56.100 -0.024 0.000 1.010 93 R CB 0.485 30.760 30.300 -0.043 0.000 1.141 93 R HN -0.075 nan 8.270 nan 0.000 0.494 94 F N 1.616 121.452 119.950 -0.190 0.000 2.607 94 F HA 0.071 4.598 4.527 -0.000 0.000 0.374 94 F C 0.810 176.477 175.800 -0.221 0.000 1.104 94 F CA 0.304 58.072 58.000 -0.387 0.000 1.296 94 F CB 0.179 39.005 39.000 -0.291 0.000 1.085 94 F HN 0.254 nan 8.300 nan 0.000 0.584 95 K N 2.408 122.789 120.400 -0.032 0.000 2.832 95 K HA 0.467 4.787 4.320 -0.000 0.000 0.243 95 K C 0.038 176.607 176.600 -0.051 0.000 1.117 95 K CA 0.205 56.480 56.287 -0.020 0.000 1.068 95 K CB 0.476 32.977 32.500 0.002 0.000 1.286 95 K HN 0.916 nan 8.250 nan 0.000 0.553 96 G N 2.133 110.891 108.800 -0.070 0.000 2.584 96 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.229 96 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.229 96 G C -1.130 173.696 174.900 -0.123 0.000 1.320 96 G CA 0.226 45.280 45.100 -0.077 0.000 0.891 96 G HN 0.643 nan 8.290 nan 0.000 0.573 97 E N -2.369 117.777 120.200 -0.090 0.000 2.432 97 E HA 0.453 4.803 4.350 -0.000 0.000 0.279 97 E C -1.038 175.529 176.600 -0.054 0.000 1.099 97 E CA -0.531 55.809 56.400 -0.101 0.000 0.859 97 E CB 0.951 30.572 29.700 -0.132 0.000 1.402 97 E HN 1.218 nan 8.360 nan 0.000 0.451 98 V N 2.278 122.163 119.914 -0.049 0.000 2.397 98 V HA 0.189 4.309 4.120 -0.000 0.000 0.262 98 V C 0.963 177.035 176.094 -0.036 0.000 1.047 98 V CA 0.346 62.626 62.300 -0.034 0.000 1.003 98 V CB -0.112 31.689 31.823 -0.037 0.000 1.037 98 V HN 0.774 nan 8.190 nan 0.000 0.480 99 T N 4.212 118.750 114.554 -0.027 0.000 2.795 99 T HA 0.146 4.496 4.350 -0.000 0.000 0.314 99 T C -1.491 173.196 174.700 -0.022 0.000 1.069 99 T CA -1.095 60.990 62.100 -0.025 0.000 1.071 99 T CB 0.775 69.633 68.868 -0.017 0.000 0.988 99 T HN 0.397 nan 8.240 nan 0.000 0.543 100 P HA -0.065 nan 4.420 nan 0.000 0.215 100 P C 1.540 178.833 177.300 -0.012 0.000 1.153 100 P CA 1.062 64.152 63.100 -0.017 0.000 0.853 100 P CB 0.048 31.738 31.700 -0.016 0.000 0.788 101 E N 0.307 120.502 120.200 -0.009 0.000 2.110 101 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 101 E C 1.824 178.423 176.600 -0.002 0.000 0.988 101 E CA 1.470 57.867 56.400 -0.004 0.000 0.804 101 E CB -0.614 29.084 29.700 -0.002 0.000 0.745 101 E HN 0.253 nan 8.360 nan 0.000 0.458 102 E N 0.056 120.254 120.200 -0.003 0.000 2.051 102 E HA -0.243 4.106 4.350 -0.000 0.000 0.192 102 E C 2.135 178.732 176.600 -0.006 0.000 0.991 102 E CA 1.237 57.637 56.400 -0.000 0.000 0.799 102 E CB -0.159 29.541 29.700 -0.000 0.000 0.748 102 E HN 0.367 nan 8.360 nan 0.000 0.449 103 Q N 0.432 120.223 119.800 -0.014 0.000 2.084 103 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 103 Q C 2.166 178.161 176.000 -0.009 0.000 0.978 103 Q CA 1.417 57.209 55.803 -0.018 0.000 0.844 103 Q CB -0.121 28.604 28.738 -0.021 0.000 0.898 103 Q HN 0.254 nan 8.270 nan 0.000 0.426 104 A N 0.746 123.563 122.820 -0.005 0.000 1.908 104 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 104 A C 1.960 179.547 177.584 0.006 0.000 1.181 104 A CA 1.469 53.506 52.037 -0.001 0.000 0.627 104 A CB -0.680 18.319 19.000 -0.002 0.000 0.818 104 A HN 0.490 nan 8.150 nan 0.000 0.445 105 I N -0.378 120.197 120.570 0.009 0.000 2.315 105 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 105 I C 2.926 179.062 176.117 0.032 0.000 1.117 105 I CA 0.915 62.226 61.300 0.018 0.000 1.404 105 I CB -0.383 37.629 38.000 0.020 0.000 1.071 105 I HN 0.345 nan 8.210 nan 0.000 0.419 106 A N 0.409 123.242 122.820 0.022 0.000 1.902 106 A HA -0.249 4.070 4.320 -0.000 0.000 0.217 106 A C 2.261 179.872 177.584 0.045 0.000 1.181 106 A CA 1.520 53.570 52.037 0.022 0.000 0.623 106 A CB -0.626 18.362 19.000 -0.021 0.000 0.818 106 A HN 0.451 nan 8.150 nan 0.000 0.443 107 Q N -0.326 119.489 119.800 0.026 0.000 2.291 107 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 107 Q C 0.985 177.008 176.000 0.037 0.000 0.976 107 Q CA 1.056 56.876 55.803 0.029 0.000 0.875 107 Q CB -0.120 28.625 28.738 0.012 0.000 0.927 107 Q HN 0.573 nan 8.270 nan 0.000 0.450 108 N N -0.112 118.608 118.700 0.034 0.000 2.521 108 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 108 N C -0.126 175.389 175.510 0.007 0.000 1.146 108 N CA 0.405 53.464 53.050 0.014 0.000 0.893 108 N CB 0.009 38.495 38.487 -0.001 0.000 0.975 108 N HN 0.273 nan 8.380 nan 0.000 0.451 109 H N 1.261 120.298 119.070 -0.055 0.000 2.683 109 H HA 0.078 4.634 4.556 -0.000 0.000 0.339 109 H C -1.457 173.810 175.328 -0.102 0.000 1.081 109 H CA -1.300 54.681 56.048 -0.112 0.000 1.432 109 H CB 1.738 31.431 29.762 -0.115 0.000 1.462 109 H HN -0.089 nan 8.280 nan 0.000 0.557 110 P HA -0.191 nan 4.420 nan 0.000 0.216 110 P C 1.317 178.688 177.300 0.118 0.000 1.150 110 P CA 1.086 64.086 63.100 -0.167 0.000 0.843 110 P CB 0.009 31.515 31.700 -0.323 0.000 0.787 111 F N -0.672 119.420 119.950 0.236 0.000 2.065 111 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 111 F C 2.353 178.206 175.800 0.088 0.000 1.112 111 F CA 0.804 58.911 58.000 0.179 0.000 1.212 111 F CB -1.865 37.258 39.000 0.206 0.000 0.975 111 F HN -0.215 nan 8.300 nan 0.000 0.476 112 V N -0.258 119.833 119.914 0.296 0.000 2.548 112 V HA -0.211 3.908 4.120 -0.000 0.000 0.249 112 V C 2.385 178.535 176.094 0.093 0.000 1.055 112 V CA 1.196 63.582 62.300 0.143 0.000 1.065 112 V CB -0.705 31.180 31.823 0.103 0.000 0.681 112 V HN 0.285 nan 8.190 nan 0.000 0.462 113 Q N 0.325 120.179 119.800 0.089 0.000 2.014 113 Q HA -0.318 4.021 4.340 -0.000 0.000 0.207 113 Q C 2.291 178.319 176.000 0.048 0.000 0.993 113 Q CA 2.319 58.152 55.803 0.049 0.000 0.850 113 Q CB -0.547 28.208 28.738 0.028 0.000 0.916 113 Q HN 0.759 nan 8.270 nan 0.000 0.417 114 Q N -0.047 119.793 119.800 0.066 0.000 2.181 114 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 114 Q C 1.935 177.957 176.000 0.037 0.000 0.980 114 Q CA 1.407 57.240 55.803 0.051 0.000 0.862 114 Q CB -0.072 28.706 28.738 0.065 0.000 0.905 114 Q HN 0.375 nan 8.270 nan 0.000 0.429 115 A N 0.332 123.179 122.820 0.044 0.000 1.883 115 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 115 A C 0.807 178.400 177.584 0.015 0.000 1.186 115 A CA 1.053 53.104 52.037 0.023 0.000 0.624 115 A CB -0.124 18.890 19.000 0.025 0.000 0.822 115 A HN 0.334 nan 8.150 nan 0.000 0.444 116 L N 0.000 121.234 121.223 0.018 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 116 L CA 0.000 54.847 54.840 0.012 0.000 0.813 116 L CB 0.000 42.065 42.059 0.010 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502