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 3mq7_1_H DATA FIRST_RESID 51 DATA SEQUENCE EAARDGLRAV XEARNVTHLL QQELTEAQKG FQDVEAQAAT ANHTVXALXA DATA SEQUENCE SLDAEKAQGQ KKVEELEGEI TTLNHKLQDA SAEVERLRRE NQVLSVRIA 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.601 176.600 0.001 0.000 1.382 51 E CA 0.000 56.401 56.400 0.001 0.000 0.976 51 E CB 0.000 29.701 29.700 0.001 0.000 0.812 52 A N 1.738 124.559 122.820 0.001 0.000 1.956 52 A HA 0.600 4.920 4.320 0.000 0.000 0.212 52 A C 2.430 180.014 177.584 0.001 0.000 1.188 52 A CA 1.160 53.197 52.037 0.001 0.000 0.675 52 A CB -0.289 18.711 19.000 0.001 0.000 0.845 52 A HN 0.405 nan 8.150 nan 0.000 0.455 53 A N 0.184 123.005 122.820 0.001 0.000 1.986 53 A HA -0.204 4.116 4.320 0.000 0.000 0.220 53 A C 2.230 179.815 177.584 0.002 0.000 1.171 53 A CA 1.684 53.722 52.037 0.001 0.000 0.640 53 A CB -0.478 18.523 19.000 0.001 0.000 0.811 53 A HN 0.510 nan 8.150 nan 0.000 0.451 54 R N -0.527 119.974 120.500 0.002 0.000 2.064 54 R HA -0.121 4.219 4.340 0.000 0.000 0.228 54 R C 1.801 178.102 176.300 0.002 0.000 1.144 54 R CA 1.531 57.632 56.100 0.002 0.000 0.932 54 R CB -0.532 29.770 30.300 0.002 0.000 0.833 54 R HN 0.473 nan 8.270 nan 0.000 0.429 55 D N -0.480 119.921 120.400 0.002 0.000 2.170 55 D HA -0.183 4.457 4.640 0.000 0.000 0.193 55 D C 1.700 178.001 176.300 0.002 0.000 1.004 55 D CA 1.753 55.754 54.000 0.002 0.000 0.860 55 D CB -0.612 40.189 40.800 0.001 0.000 0.931 55 D HN 0.465 nan 8.370 nan 0.000 0.448 56 G N 0.674 109.474 108.800 0.001 0.000 2.434 56 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 56 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 56 G C 1.658 176.558 174.900 0.001 0.000 1.202 56 G CA 0.666 45.767 45.100 0.001 0.000 0.788 56 G HN 0.310 nan 8.290 nan 0.000 0.539 57 L N 0.631 121.855 121.223 0.002 0.000 2.129 57 L HA -0.023 4.317 4.340 0.000 0.000 0.212 57 L C 2.737 179.609 176.870 0.004 0.000 1.087 57 L CA 2.302 57.144 54.840 0.003 0.000 0.757 57 L CB -0.331 41.730 42.059 0.003 0.000 0.896 57 L HN 0.272 nan 8.230 nan 0.000 0.434 58 R N -0.492 120.011 120.500 0.004 0.000 2.066 58 R HA -0.155 4.185 4.340 0.000 0.000 0.232 58 R C 2.271 178.574 176.300 0.005 0.000 1.131 58 R CA 1.342 57.445 56.100 0.005 0.000 0.955 58 R CB -0.514 29.789 30.300 0.005 0.000 0.851 58 R HN 0.496 nan 8.270 nan 0.000 0.432 59 A N 0.906 123.727 122.820 0.003 0.000 1.896 59 A HA -0.144 4.176 4.320 0.000 0.000 0.220 59 A C 1.373 178.957 177.584 0.001 0.000 1.206 59 A CA 1.811 53.849 52.037 0.002 0.000 0.647 59 A CB -0.895 18.106 19.000 0.000 0.000 0.828 59 A HN 0.218 nan 8.150 nan 0.000 0.455 63 A N 2.284 125.103 122.820 -0.003 0.000 1.917 63 A HA -0.229 4.091 4.320 0.000 0.000 0.219 63 A C 2.146 179.709 177.584 -0.035 0.000 1.182 63 A CA 2.188 54.216 52.037 -0.016 0.000 0.633 63 A CB -0.671 18.319 19.000 -0.018 0.000 0.819 63 A HN 0.139 nan 8.150 nan 0.000 0.448 64 R N -0.656 119.824 120.500 -0.033 0.000 2.081 64 R HA -0.150 4.190 4.340 0.000 0.000 0.235 64 R C 1.787 178.042 176.300 -0.075 0.000 1.131 64 R CA 1.647 57.699 56.100 -0.080 0.000 0.960 64 R CB -0.286 30.000 30.300 -0.024 0.000 0.856 64 R HN 0.535 nan 8.270 nan 0.000 0.436 65 N N -0.053 118.681 118.700 0.057 0.000 2.223 65 N HA -0.117 4.623 4.740 0.000 0.000 0.185 65 N C 1.669 177.231 175.510 0.087 0.000 1.016 65 N CA 1.007 54.146 53.050 0.148 0.000 0.863 65 N CB -0.113 38.433 38.487 0.099 0.000 0.983 65 N HN 0.058 nan 8.380 nan 0.000 0.429 66 V N 0.554 120.481 119.914 0.023 0.000 2.453 66 V HA -0.140 3.980 4.120 0.000 0.000 0.247 66 V C 1.990 178.078 176.094 -0.010 0.000 1.048 66 V CA 1.612 63.919 62.300 0.012 0.000 1.049 66 V CB -0.880 30.943 31.823 0.001 0.000 0.672 66 V HN 0.313 nan 8.190 nan 0.000 0.457 67 T N -1.082 113.429 114.554 -0.072 0.000 2.881 67 T HA -0.201 4.149 4.350 0.000 0.000 0.270 67 T C 1.654 176.284 174.700 -0.117 0.000 1.068 67 T CA 1.764 63.794 62.100 -0.117 0.000 1.131 67 T CB -0.335 68.421 68.868 -0.187 0.000 0.871 67 T HN 0.647 nan 8.240 nan 0.000 0.479 68 H N 0.227 119.300 119.070 0.004 0.000 2.326 68 H HA 0.054 4.610 4.556 0.000 0.000 0.301 68 H C 2.043 177.374 175.328 0.005 0.000 1.081 68 H CA 0.752 56.803 56.048 0.004 0.000 1.334 68 H CB -0.166 29.598 29.762 0.004 0.000 1.385 68 H HN 0.083 nan 8.280 nan 0.000 0.504 69 L N 0.136 121.438 121.223 0.132 0.000 2.079 69 L HA -0.173 4.167 4.340 0.000 0.000 0.210 69 L C 2.249 179.149 176.870 0.049 0.000 1.081 69 L CA 1.064 55.947 54.840 0.072 0.000 0.752 69 L CB -0.794 41.295 42.059 0.050 0.000 0.896 69 L HN 0.287 nan 8.230 nan 0.000 0.433 70 L N -0.904 120.340 121.223 0.036 0.000 1.989 70 L HA -0.224 4.116 4.340 0.000 0.000 0.211 70 L C 2.559 179.447 176.870 0.030 0.000 1.071 70 L CA 1.767 56.620 54.840 0.023 0.000 0.749 70 L CB -0.888 41.174 42.059 0.005 0.000 0.890 70 L HN 0.329 nan 8.230 nan 0.000 0.431 71 Q N -0.526 119.296 119.800 0.037 0.000 2.112 71 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 71 Q C 2.279 178.307 176.000 0.048 0.000 0.987 71 Q CA 2.169 58.000 55.803 0.046 0.000 0.858 71 Q CB -0.270 28.512 28.738 0.073 0.000 0.905 71 Q HN 0.686 nan 8.270 nan 0.000 0.420 72 Q N -0.098 119.733 119.800 0.053 0.000 2.020 72 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 72 Q C 2.003 178.023 176.000 0.032 0.000 0.982 72 Q CA 1.092 56.919 55.803 0.040 0.000 0.838 72 Q CB 0.114 28.875 28.738 0.038 0.000 0.899 72 Q HN 0.317 nan 8.270 nan 0.000 0.423 73 E N 0.429 120.647 120.200 0.030 0.000 2.110 73 E HA -0.165 4.185 4.350 0.000 0.000 0.193 73 E C 2.093 178.711 176.600 0.031 0.000 0.988 73 E CA 0.804 57.218 56.400 0.024 0.000 0.804 73 E CB -0.120 29.592 29.700 0.020 0.000 0.745 73 E HN 0.410 nan 8.360 nan 0.000 0.458 74 L N 0.819 122.064 121.223 0.037 0.000 2.131 74 L HA -0.150 4.190 4.340 0.000 0.000 0.210 74 L C 2.499 179.400 176.870 0.052 0.000 1.092 74 L CA 1.262 56.130 54.840 0.047 0.000 0.759 74 L CB -0.721 41.363 42.059 0.041 0.000 0.903 74 L HN 0.112 nan 8.230 nan 0.000 0.435 75 T N -0.768 113.811 114.554 0.042 0.000 2.684 75 T HA -0.212 4.138 4.350 0.000 0.000 0.267 75 T C 1.739 176.463 174.700 0.040 0.000 1.036 75 T CA 1.407 63.531 62.100 0.040 0.000 1.148 75 T CB -0.169 68.718 68.868 0.032 0.000 0.863 75 T HN 0.392 nan 8.240 nan 0.000 0.436 76 E N 0.827 121.045 120.200 0.030 0.000 2.106 76 E HA -0.045 4.305 4.350 0.000 0.000 0.192 76 E C 2.569 179.182 176.600 0.023 0.000 0.984 76 E CA 0.859 57.270 56.400 0.019 0.000 0.806 76 E CB -0.196 29.508 29.700 0.007 0.000 0.750 76 E HN 0.487 nan 8.360 nan 0.000 0.458 77 A N 1.266 124.111 122.820 0.041 0.000 1.877 77 A HA -0.275 4.045 4.320 0.000 0.000 0.216 77 A C 2.116 179.784 177.584 0.140 0.000 1.186 77 A CA 1.679 53.748 52.037 0.054 0.000 0.620 77 A CB -0.548 18.511 19.000 0.098 0.000 0.822 77 A HN 0.233 nan 8.150 nan 0.000 0.443 78 Q N -0.046 119.847 119.800 0.156 0.000 2.124 78 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 78 Q C 2.117 178.199 176.000 0.136 0.000 0.977 78 Q CA 2.054 57.964 55.803 0.178 0.000 0.850 78 Q CB -0.191 28.607 28.738 0.101 0.000 0.901 78 Q HN 0.714 nan 8.270 nan 0.000 0.429 79 K N -0.708 119.738 120.400 0.077 0.000 2.097 79 K HA -0.127 4.193 4.320 0.000 0.000 0.206 79 K C 1.864 178.491 176.600 0.045 0.000 1.049 79 K CA 1.560 57.877 56.287 0.051 0.000 0.933 79 K CB -0.419 32.097 32.500 0.027 0.000 0.717 79 K HN 0.306 nan 8.250 nan 0.000 0.442 80 G N -0.037 108.773 108.800 0.017 0.000 2.430 80 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 80 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 80 G C 1.135 175.997 174.900 -0.064 0.000 1.146 80 G CA 0.155 45.225 45.100 -0.050 0.000 0.793 80 G HN 0.223 nan 8.290 nan 0.000 0.537 81 F N 1.183 121.130 119.950 -0.005 0.000 2.046 81 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 81 F C 3.129 178.924 175.800 -0.008 0.000 1.123 81 F CA 1.898 59.895 58.000 -0.006 0.000 1.199 81 F CB -0.532 38.465 39.000 -0.004 0.000 0.972 81 F HN 0.146 nan 8.300 nan 0.000 0.474 82 Q N -0.244 119.678 119.800 0.203 0.000 2.096 82 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 82 Q C 1.834 177.873 176.000 0.064 0.000 0.982 82 Q CA 1.774 57.643 55.803 0.110 0.000 0.850 82 Q CB -0.343 28.441 28.738 0.077 0.000 0.901 82 Q HN 0.368 nan 8.270 nan 0.000 0.422 83 D N -0.080 120.345 120.400 0.043 0.000 2.117 83 D HA -0.130 4.510 4.640 0.000 0.000 0.197 83 D C 1.868 178.172 176.300 0.007 0.000 0.987 83 D CA 0.703 54.711 54.000 0.014 0.000 0.829 83 D CB -0.318 40.481 40.800 -0.002 0.000 0.961 83 D HN 0.021 nan 8.370 nan 0.000 0.460 84 V N 0.778 120.697 119.914 0.008 0.000 2.407 84 V HA -0.241 3.879 4.120 0.000 0.000 0.248 84 V C 2.341 178.452 176.094 0.029 0.000 1.055 84 V CA 2.124 64.425 62.300 0.001 0.000 1.049 84 V CB -0.162 31.646 31.823 -0.024 0.000 0.662 84 V HN 0.192 nan 8.190 nan 0.000 0.455 85 E N 0.053 120.291 120.200 0.063 0.000 2.017 85 E HA -0.221 4.129 4.350 0.000 0.000 0.193 85 E C 2.183 178.790 176.600 0.011 0.000 0.997 85 E CA 1.665 58.095 56.400 0.050 0.000 0.804 85 E CB -0.438 29.300 29.700 0.063 0.000 0.757 85 E HN 0.591 nan 8.360 nan 0.000 0.448 86 A N 0.600 123.423 122.820 0.005 0.000 1.940 86 A HA -0.279 4.041 4.320 0.000 0.000 0.219 86 A C 2.121 179.680 177.584 -0.040 0.000 1.176 86 A CA 1.854 53.880 52.037 -0.020 0.000 0.631 86 A CB -0.626 18.367 19.000 -0.011 0.000 0.814 86 A HN 0.418 nan 8.150 nan 0.000 0.446 87 Q N -0.729 119.054 119.800 -0.028 0.000 2.020 87 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 87 Q C 2.518 178.490 176.000 -0.047 0.000 0.982 87 Q CA 1.427 57.209 55.803 -0.035 0.000 0.838 87 Q CB -0.463 28.261 28.738 -0.023 0.000 0.899 87 Q HN 0.684 nan 8.270 nan 0.000 0.423 88 A N 1.373 124.174 122.820 -0.032 0.000 1.903 88 A HA -0.292 4.028 4.320 0.000 0.000 0.219 88 A C 2.314 179.858 177.584 -0.066 0.000 1.191 88 A CA 2.114 54.132 52.037 -0.031 0.000 0.638 88 A CB -1.045 17.949 19.000 -0.009 0.000 0.823 88 A HN 0.456 nan 8.150 nan 0.000 0.451 89 A N -1.622 121.139 122.820 -0.099 0.000 1.858 89 A HA -0.107 4.213 4.320 0.000 0.000 0.216 89 A C 2.341 179.694 177.584 -0.385 0.000 1.190 89 A CA 2.426 54.345 52.037 -0.196 0.000 0.617 89 A CB -1.446 17.449 19.000 -0.175 0.000 0.827 89 A HN 0.439 nan 8.150 nan 0.000 0.443 90 T N 0.132 114.508 114.554 -0.298 0.000 2.665 90 T HA -0.111 4.239 4.350 0.000 0.000 0.268 90 T C 2.183 176.806 174.700 -0.128 0.000 1.035 90 T CA 1.962 63.907 62.100 -0.257 0.000 1.151 90 T CB -0.487 68.318 68.868 -0.107 0.000 0.862 90 T HN 0.617 nan 8.240 nan 0.000 0.438 91 A N 1.619 124.393 122.820 -0.077 0.000 1.877 91 A HA -0.132 4.188 4.320 0.000 0.000 0.216 91 A C 2.104 179.691 177.584 0.005 0.000 1.186 91 A CA 1.968 53.992 52.037 -0.021 0.000 0.620 91 A CB -0.895 18.095 19.000 -0.018 0.000 0.822 91 A HN 0.643 nan 8.150 nan 0.000 0.443 92 N N -1.328 117.364 118.700 -0.013 0.000 2.205 92 N HA -0.184 4.556 4.740 0.000 0.000 0.186 92 N C 1.656 177.245 175.510 0.132 0.000 1.015 92 N CA 1.143 54.217 53.050 0.040 0.000 0.862 92 N CB -0.259 38.247 38.487 0.031 0.000 0.986 92 N HN 0.544 nan 8.380 nan 0.000 0.429 93 H N 0.279 119.352 119.070 0.006 0.000 2.319 93 H HA -0.046 4.510 4.556 0.000 0.000 0.299 93 H C 2.103 177.433 175.328 0.004 0.000 1.092 93 H CA 1.363 57.413 56.048 0.005 0.000 1.302 93 H CB -0.758 29.006 29.762 0.005 0.000 1.373 93 H HN 0.157 nan 8.280 nan 0.000 0.497 94 T N 0.891 115.543 114.554 0.164 0.000 2.867 94 T HA -0.027 4.323 4.350 0.000 0.000 0.268 94 T C 1.337 176.070 174.700 0.055 0.000 1.057 94 T CA 0.520 62.670 62.100 0.084 0.000 1.136 94 T CB -0.288 68.616 68.868 0.059 0.000 0.874 94 T HN -0.041 nan 8.240 nan 0.000 0.466 101 S N 0.233 115.933 115.700 0.000 0.000 2.402 101 S HA -0.078 4.392 4.470 0.000 0.000 0.229 101 S C 1.772 176.373 174.600 0.001 0.000 1.021 101 S CA 1.570 59.770 58.200 0.001 0.000 0.974 101 S CB -0.235 62.966 63.200 0.002 0.000 0.800 101 S HN 0.526 nan 8.310 nan 0.000 0.484 102 L N 2.017 123.241 121.223 0.002 0.000 2.093 102 L HA -0.065 4.275 4.340 0.000 0.000 0.208 102 L C 1.642 178.513 176.870 0.002 0.000 1.085 102 L CA 1.688 56.530 54.840 0.003 0.000 0.755 102 L CB -0.588 41.473 42.059 0.004 0.000 0.904 102 L HN 0.055 nan 8.230 nan 0.000 0.435 103 D N -0.246 120.155 120.400 0.002 0.000 2.097 103 D HA -0.163 4.477 4.640 0.000 0.000 0.195 103 D C 2.215 178.515 176.300 0.000 0.000 0.989 103 D CA 1.590 55.591 54.000 0.001 0.000 0.827 103 D CB -0.200 40.601 40.800 0.001 0.000 0.966 103 D HN 0.446 nan 8.370 nan 0.000 0.456 104 A N 0.479 123.299 122.820 -0.000 0.000 1.940 104 A HA -0.208 4.112 4.320 0.000 0.000 0.219 104 A C 2.126 179.710 177.584 0.000 0.000 1.176 104 A CA 1.905 53.942 52.037 -0.000 0.000 0.631 104 A CB -0.500 18.499 19.000 -0.001 0.000 0.814 104 A HN 0.158 nan 8.150 nan 0.000 0.446 105 E N -0.020 120.181 120.200 0.001 0.000 2.152 105 E HA -0.088 4.262 4.350 0.000 0.000 0.192 105 E C 1.944 178.545 176.600 0.001 0.000 0.983 105 E CA 1.421 57.822 56.400 0.001 0.000 0.818 105 E CB -0.128 29.573 29.700 0.001 0.000 0.758 105 E HN 0.617 nan 8.360 nan 0.000 0.467 106 K N -0.265 120.136 120.400 0.001 0.000 2.025 106 K HA -0.043 4.277 4.320 0.000 0.000 0.207 106 K C 2.135 178.735 176.600 0.001 0.000 1.049 106 K CA 1.091 57.379 56.287 0.001 0.000 0.933 106 K CB -0.185 32.316 32.500 0.001 0.000 0.714 106 K HN 0.155 nan 8.250 nan 0.000 0.438 107 A N 1.415 124.236 122.820 0.001 0.000 1.877 107 A HA -0.255 4.065 4.320 0.000 0.000 0.216 107 A C 2.174 179.759 177.584 0.001 0.000 1.186 107 A CA 1.533 53.570 52.037 0.001 0.000 0.620 107 A CB -0.606 18.394 19.000 0.001 0.000 0.822 107 A HN 0.347 nan 8.150 nan 0.000 0.443 108 Q N -0.580 119.220 119.800 0.001 0.000 2.061 108 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 108 Q C 2.108 178.109 176.000 0.001 0.000 0.984 108 Q CA 1.959 57.762 55.803 0.001 0.000 0.846 108 Q CB -0.557 28.182 28.738 0.001 0.000 0.902 108 Q HN 0.587 nan 8.270 nan 0.000 0.421 109 G N 0.766 109.566 108.800 0.001 0.000 2.422 109 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 109 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 109 G C 1.266 176.167 174.900 0.001 0.000 1.146 109 G CA 0.854 45.955 45.100 0.001 0.000 0.769 109 G HN 0.513 nan 8.290 nan 0.000 0.547 110 Q N 0.234 120.034 119.800 0.001 0.000 2.119 110 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 110 Q C 2.417 178.418 176.000 0.002 0.000 0.972 110 Q CA 1.583 57.387 55.803 0.002 0.000 0.847 110 Q CB -0.213 28.526 28.738 0.002 0.000 0.903 110 Q HN 0.505 nan 8.270 nan 0.000 0.433 111 K N 0.238 120.639 120.400 0.002 0.000 2.097 111 K HA -0.182 4.138 4.320 0.000 0.000 0.205 111 K C 2.120 178.722 176.600 0.003 0.000 1.050 111 K CA 1.365 57.653 56.287 0.002 0.000 0.938 111 K CB 0.062 32.563 32.500 0.002 0.000 0.718 111 K HN -0.050 nan 8.250 nan 0.000 0.442 112 K N 0.388 120.790 120.400 0.002 0.000 2.026 112 K HA -0.079 4.241 4.320 0.000 0.000 0.208 112 K C 1.747 178.349 176.600 0.002 0.000 1.048 112 K CA 1.290 57.578 56.287 0.002 0.000 0.929 112 K CB -0.254 32.247 32.500 0.002 0.000 0.713 112 K HN -0.027 nan 8.250 nan 0.000 0.439 113 V N 1.255 121.170 119.914 0.002 0.000 2.287 113 V HA -0.254 3.866 4.120 0.000 0.000 0.248 113 V C 2.347 178.442 176.094 0.002 0.000 1.053 113 V CA 2.297 64.598 62.300 0.001 0.000 1.027 113 V CB -0.501 31.322 31.823 0.001 0.000 0.646 113 V HN 0.526 nan 8.190 nan 0.000 0.447 114 E N -0.188 120.014 120.200 0.003 0.000 2.118 114 E HA -0.289 4.061 4.350 0.000 0.000 0.195 114 E C 2.266 178.870 176.600 0.006 0.000 0.992 114 E CA 1.641 58.043 56.400 0.005 0.000 0.804 114 E CB -0.108 29.595 29.700 0.005 0.000 0.741 114 E HN 0.710 nan 8.360 nan 0.000 0.458 115 E N 0.272 120.475 120.200 0.005 0.000 2.028 115 E HA -0.190 4.160 4.350 0.000 0.000 0.191 115 E C 2.277 178.881 176.600 0.006 0.000 0.988 115 E CA 1.061 57.464 56.400 0.006 0.000 0.799 115 E CB -0.070 29.633 29.700 0.005 0.000 0.755 115 E HN 0.338 nan 8.360 nan 0.000 0.447 116 L N 0.959 122.184 121.223 0.004 0.000 2.093 116 L HA -0.154 4.186 4.340 0.000 0.000 0.208 116 L C 2.569 179.440 176.870 0.002 0.000 1.085 116 L CA 0.874 55.716 54.840 0.003 0.000 0.755 116 L CB -0.389 41.671 42.059 0.001 0.000 0.904 116 L HN 0.123 nan 8.230 nan 0.000 0.435 117 E N 0.350 120.551 120.200 0.002 0.000 2.077 117 E HA -0.170 4.180 4.350 0.000 0.000 0.193 117 E C 2.207 178.811 176.600 0.005 0.000 0.989 117 E CA 1.379 57.779 56.400 0.001 0.000 0.800 117 E CB -0.321 29.379 29.700 0.001 0.000 0.746 117 E HN 0.546 nan 8.360 nan 0.000 0.452 118 G N 1.205 110.012 108.800 0.011 0.000 2.422 118 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 118 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 118 G C 1.497 176.411 174.900 0.024 0.000 1.146 118 G CA 0.755 45.868 45.100 0.021 0.000 0.769 118 G HN 0.278 nan 8.290 nan 0.000 0.547 119 E N -0.201 120.008 120.200 0.015 0.000 2.072 119 E HA -0.059 4.291 4.350 0.000 0.000 0.191 119 E C 2.499 179.104 176.600 0.009 0.000 0.985 119 E CA 0.508 56.917 56.400 0.015 0.000 0.801 119 E CB -0.121 29.585 29.700 0.009 0.000 0.750 119 E HN 0.519 nan 8.360 nan 0.000 0.452 120 I N 0.855 121.424 120.570 -0.001 0.000 2.226 120 I HA -0.277 3.893 4.170 0.000 0.000 0.245 120 I C 2.683 178.779 176.117 -0.035 0.000 1.100 120 I CA 1.647 62.938 61.300 -0.015 0.000 1.374 120 I CB -0.444 37.545 38.000 -0.019 0.000 1.057 120 I HN 0.270 nan 8.210 nan 0.000 0.413 121 T N -2.514 112.020 114.554 -0.034 0.000 2.746 121 T HA -0.164 4.186 4.350 0.000 0.000 0.267 121 T C 1.848 176.516 174.700 -0.054 0.000 1.039 121 T CA 1.867 63.912 62.100 -0.092 0.000 1.142 121 T CB -0.938 67.911 68.868 -0.031 0.000 0.866 121 T HN 0.228 nan 8.240 nan 0.000 0.444 122 T N 2.419 117.020 114.554 0.078 0.000 2.674 122 T HA 0.015 4.365 4.350 0.000 0.000 0.265 122 T C 1.810 176.561 174.700 0.086 0.000 1.039 122 T CA 1.103 63.294 62.100 0.151 0.000 1.150 122 T CB -0.528 68.394 68.868 0.090 0.000 0.864 122 T HN 0.113 nan 8.240 nan 0.000 0.427 123 L N 1.946 123.187 121.223 0.029 0.000 2.079 123 L HA -0.050 4.290 4.340 0.000 0.000 0.210 123 L C 2.289 179.154 176.870 -0.009 0.000 1.081 123 L CA 1.426 56.273 54.840 0.012 0.000 0.752 123 L CB -1.123 40.936 42.059 0.001 0.000 0.896 123 L HN 0.234 nan 8.230 nan 0.000 0.433 124 N N -1.031 117.634 118.700 -0.060 0.000 2.188 124 N HA -0.169 4.571 4.740 0.000 0.000 0.184 124 N C 1.852 177.302 175.510 -0.100 0.000 1.018 124 N CA 1.181 54.166 53.050 -0.109 0.000 0.858 124 N CB -0.160 38.219 38.487 -0.180 0.000 0.989 124 N HN 0.534 nan 8.380 nan 0.000 0.426 125 H N 0.729 119.799 119.070 0.000 0.000 2.321 125 H HA 0.033 4.589 4.556 0.000 0.000 0.300 125 H C 1.963 177.291 175.328 0.000 0.000 1.087 125 H CA 1.338 57.386 56.048 0.000 0.000 1.319 125 H CB 0.229 29.991 29.762 0.000 0.000 1.379 125 H HN 0.137 nan 8.280 nan 0.000 0.501 126 K N 0.067 120.541 120.400 0.123 0.000 2.103 126 K HA -0.146 4.174 4.320 0.000 0.000 0.207 126 K C 1.937 178.562 176.600 0.040 0.000 1.048 126 K CA 0.912 57.239 56.287 0.066 0.000 0.930 126 K CB -0.113 32.415 32.500 0.047 0.000 0.716 126 K HN 0.084 nan 8.250 nan 0.000 0.444 127 L N 1.782 123.021 121.223 0.027 0.000 2.027 127 L HA -0.175 4.165 4.340 0.000 0.000 0.206 127 L C 2.255 179.134 176.870 0.015 0.000 1.074 127 L CA 1.698 56.545 54.840 0.012 0.000 0.745 127 L CB -0.552 41.505 42.059 -0.003 0.000 0.898 127 L HN 0.194 nan 8.230 nan 0.000 0.433 128 Q N -0.537 119.275 119.800 0.020 0.000 2.002 128 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 128 Q C 1.891 177.909 176.000 0.029 0.000 0.988 128 Q CA 2.080 57.898 55.803 0.025 0.000 0.843 128 Q CB -0.292 28.470 28.738 0.040 0.000 0.908 128 Q HN 0.561 nan 8.270 nan 0.000 0.420 129 D N 0.042 120.467 120.400 0.041 0.000 2.133 129 D HA -0.174 4.466 4.640 0.000 0.000 0.195 129 D C 1.672 177.985 176.300 0.021 0.000 0.997 129 D CA 1.405 55.424 54.000 0.031 0.000 0.840 129 D CB -0.130 40.691 40.800 0.034 0.000 0.947 129 D HN 0.288 nan 8.370 nan 0.000 0.452 130 A N 0.674 123.505 122.820 0.019 0.000 1.873 130 A HA -0.119 4.201 4.320 0.000 0.000 0.215 130 A C 2.459 180.049 177.584 0.011 0.000 1.186 130 A CA 1.774 53.819 52.037 0.013 0.000 0.616 130 A CB -0.541 18.466 19.000 0.012 0.000 0.823 130 A HN 0.180 nan 8.150 nan 0.000 0.442 131 S N 0.427 116.133 115.700 0.010 0.000 2.400 131 S HA -0.074 4.396 4.470 0.000 0.000 0.232 131 S C 2.200 176.805 174.600 0.008 0.000 1.025 131 S CA 1.176 59.381 58.200 0.008 0.000 0.993 131 S CB -0.484 62.720 63.200 0.006 0.000 0.808 131 S HN 0.788 nan 8.310 nan 0.000 0.478 132 A N 1.676 124.502 122.820 0.011 0.000 1.877 132 A HA -0.134 4.186 4.320 0.000 0.000 0.216 132 A C 2.108 179.697 177.584 0.008 0.000 1.186 132 A CA 1.810 53.853 52.037 0.010 0.000 0.620 132 A CB -0.689 18.319 19.000 0.013 0.000 0.822 132 A HN 0.422 nan 8.150 nan 0.000 0.443 133 E N -0.208 119.997 120.200 0.009 0.000 2.110 133 E HA -0.113 4.237 4.350 0.000 0.000 0.193 133 E C 1.827 178.430 176.600 0.005 0.000 0.988 133 E CA 1.319 57.724 56.400 0.007 0.000 0.804 133 E CB -0.419 29.285 29.700 0.007 0.000 0.745 133 E HN 0.221 nan 8.360 nan 0.000 0.458 134 V N 1.084 121.001 119.914 0.005 0.000 2.287 134 V HA -0.241 3.879 4.120 0.000 0.000 0.248 134 V C 2.226 178.322 176.094 0.004 0.000 1.053 134 V CA 2.153 64.456 62.300 0.004 0.000 1.027 134 V CB -0.426 31.399 31.823 0.004 0.000 0.646 134 V HN 0.301 nan 8.190 nan 0.000 0.447 135 E N -0.344 119.859 120.200 0.004 0.000 2.106 135 E HA -0.197 4.153 4.350 0.000 0.000 0.192 135 E C 2.314 178.916 176.600 0.003 0.000 0.984 135 E CA 0.962 57.364 56.400 0.004 0.000 0.806 135 E CB -0.342 29.360 29.700 0.004 0.000 0.750 135 E HN 0.499 nan 8.360 nan 0.000 0.458 136 R N 0.392 120.894 120.500 0.004 0.000 2.081 136 R HA -0.149 4.191 4.340 0.000 0.000 0.235 136 R C 2.204 178.506 176.300 0.003 0.000 1.131 136 R CA 0.909 57.011 56.100 0.003 0.000 0.960 136 R CB -0.085 30.218 30.300 0.004 0.000 0.856 136 R HN 0.047 nan 8.270 nan 0.000 0.436 137 L N 0.851 122.076 121.223 0.003 0.000 1.994 137 L HA -0.116 4.224 4.340 0.000 0.000 0.208 137 L C 2.489 179.360 176.870 0.002 0.000 1.071 137 L CA 1.720 56.561 54.840 0.002 0.000 0.745 137 L CB -0.932 41.128 42.059 0.003 0.000 0.892 137 L HN 0.137 nan 8.230 nan 0.000 0.431 138 R N -0.924 119.577 120.500 0.002 0.000 2.113 138 R HA -0.196 4.144 4.340 0.000 0.000 0.244 138 R C 2.409 178.710 176.300 0.002 0.000 1.142 138 R CA 1.733 57.834 56.100 0.002 0.000 0.953 138 R CB -0.231 30.070 30.300 0.002 0.000 0.860 138 R HN 0.326 nan 8.270 nan 0.000 0.438 139 R N -0.045 120.457 120.500 0.002 0.000 2.070 139 R HA -0.168 4.172 4.340 0.000 0.000 0.232 139 R C 2.297 178.598 176.300 0.002 0.000 1.138 139 R CA 1.683 57.784 56.100 0.002 0.000 0.936 139 R CB -0.351 29.950 30.300 0.002 0.000 0.839 139 R HN 0.308 nan 8.270 nan 0.000 0.429 140 E N 0.550 120.751 120.200 0.002 0.000 2.219 140 E HA -0.211 4.139 4.350 0.000 0.000 0.198 140 E C 1.798 178.399 176.600 0.001 0.000 0.998 140 E CA 0.950 57.351 56.400 0.001 0.000 0.818 140 E CB -0.004 29.697 29.700 0.002 0.000 0.741 140 E HN 0.283 nan 8.360 nan 0.000 0.477 141 N N 0.105 118.806 118.700 0.001 0.000 2.106 141 N HA -0.187 4.553 4.740 0.000 0.000 0.188 141 N C 1.895 177.406 175.510 0.001 0.000 1.029 141 N CA 1.063 54.114 53.050 0.001 0.000 0.848 141 N CB -0.010 38.478 38.487 0.001 0.000 1.007 141 N HN 0.267 nan 8.380 nan 0.000 0.423 142 Q N 0.539 120.339 119.800 0.001 0.000 2.172 142 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 142 Q C 1.985 177.985 176.000 0.001 0.000 0.964 142 Q CA 0.673 56.477 55.803 0.001 0.000 0.855 142 Q CB 0.339 29.078 28.738 0.001 0.000 0.918 142 Q HN 0.140 nan 8.270 nan 0.000 0.444 143 V N 0.767 120.681 119.914 0.001 0.000 2.358 143 V HA -0.264 3.856 4.120 0.000 0.000 0.246 143 V C 2.201 178.296 176.094 0.001 0.000 1.047 143 V CA 1.422 63.723 62.300 0.001 0.000 1.035 143 V CB -0.417 31.407 31.823 0.001 0.000 0.658 143 V HN 0.405 nan 8.190 nan 0.000 0.452 144 L N -0.216 121.007 121.223 0.001 0.000 2.093 144 L HA -0.140 4.200 4.340 0.000 0.000 0.208 144 L C 2.732 179.602 176.870 0.001 0.000 1.085 144 L CA 1.617 56.457 54.840 0.001 0.000 0.755 144 L CB -0.612 41.447 42.059 0.001 0.000 0.904 144 L HN 0.398 nan 8.230 nan 0.000 0.435 145 S N -0.229 115.471 115.700 0.001 0.000 2.365 145 S HA -0.188 4.282 4.470 0.000 0.000 0.225 145 S C 1.996 176.596 174.600 0.001 0.000 1.039 145 S CA 1.623 59.824 58.200 0.001 0.000 1.033 145 S CB -0.177 63.023 63.200 0.001 0.000 0.887 145 S HN 0.185 nan 8.310 nan 0.000 0.447 146 V N 2.565 122.479 119.914 0.001 0.000 2.261 146 V HA -0.181 3.939 4.120 0.000 0.000 0.246 146 V C 2.704 178.799 176.094 0.001 0.000 1.047 146 V CA 2.105 64.405 62.300 0.001 0.000 1.015 146 V CB -0.787 31.037 31.823 0.001 0.000 0.642 146 V HN 0.459 nan 8.190 nan 0.000 0.446 147 R N -0.696 119.804 120.500 0.001 0.000 2.179 147 R HA -0.275 4.065 4.340 0.000 0.000 0.238 147 R C 2.167 178.468 176.300 0.000 0.000 1.119 147 R CA 2.515 58.615 56.100 0.000 0.000 0.915 147 R CB -0.820 29.480 30.300 0.000 0.000 0.870 147 R HN 0.444 nan 8.270 nan 0.000 0.432 148 I N -0.154 120.416 120.570 0.000 0.000 2.333 148 I HA -0.008 4.162 4.170 0.000 0.000 0.246 148 I C 0.853 176.970 176.117 0.000 0.000 1.106 148 I CA 0.891 62.191 61.300 0.000 0.000 1.411 148 I CB -0.172 37.828 38.000 0.000 0.000 1.082 148 I HN 0.197 nan 8.210 nan 0.000 0.420 149 A N 0.000 122.820 122.820 0.000 0.000 2.254 149 A HA 0.000 4.320 4.320 0.000 0.000 0.244 149 A CA 0.000 52.037 52.037 0.000 0.000 0.836 149 A CB 0.000 19.000 19.000 0.000 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486