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 3lel_1_N DATA FIRST_RESID 27 DATA SEQUENCE RKTRKESYAI YVYKVLKQVH PDTGISSKAM SIMNSFVNDV FERIAGEASR DATA SEQUENCE LAHYNKRSTI TSREIQTAVR LLLPGELAKH AVSEGTKAVT KYTSAK 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.297 176.300 -0.005 0.000 0.893 27 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 27 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 28 K N 3.115 123.512 120.400 -0.005 0.000 2.472 28 K HA 0.119 4.439 4.320 0.000 0.000 0.280 28 K C -0.205 176.391 176.600 -0.006 0.000 1.028 28 K CA 0.462 56.746 56.287 -0.005 0.000 1.045 28 K CB 0.504 33.001 32.500 -0.005 0.000 0.902 28 K HN 0.694 nan 8.250 nan 0.000 0.478 29 T N 2.271 116.822 114.554 -0.005 0.000 2.900 29 T HA 0.113 4.464 4.350 0.000 0.000 0.307 29 T C 0.097 174.792 174.700 -0.008 0.000 1.065 29 T CA -0.753 61.343 62.100 -0.006 0.000 1.105 29 T CB 0.432 69.296 68.868 -0.006 0.000 0.979 29 T HN 0.721 nan 8.240 nan 0.000 0.544 30 R N 0.644 121.138 120.500 -0.010 0.000 2.449 30 R HA 0.341 4.681 4.340 0.000 0.000 0.296 30 R C -0.506 175.787 176.300 -0.012 0.000 1.047 30 R CA -0.584 55.508 56.100 -0.012 0.000 1.018 30 R CB 0.085 30.376 30.300 -0.015 0.000 0.962 30 R HN 0.499 nan 8.270 nan 0.000 0.428 31 K N 2.997 123.392 120.400 -0.010 0.000 2.602 31 K HA 0.063 4.383 4.320 0.000 0.000 0.201 31 K C -0.745 175.851 176.600 -0.006 0.000 1.070 31 K CA -0.356 55.928 56.287 -0.006 0.000 1.026 31 K CB 0.665 33.165 32.500 0.000 0.000 1.534 31 K HN 0.730 nan 8.250 nan 0.000 0.560 32 E N 0.298 120.487 120.200 -0.018 0.000 2.415 32 E HA 0.184 4.534 4.350 0.000 0.000 0.262 32 E C -0.020 176.568 176.600 -0.020 0.000 1.038 32 E CA -0.387 55.995 56.400 -0.031 0.000 0.921 32 E CB 0.977 30.640 29.700 -0.062 0.000 0.950 32 E HN 0.333 nan 8.360 nan 0.000 0.438 33 S N 1.652 117.343 115.700 -0.015 0.000 2.998 33 S HA 0.329 4.799 4.470 0.000 0.000 0.321 33 S C -0.596 173.997 174.600 -0.011 0.000 1.171 33 S CA -0.861 57.373 58.200 0.056 0.000 0.882 33 S CB 0.292 63.560 63.200 0.113 0.000 1.301 33 S HN 0.566 nan 8.310 nan 0.000 0.629 34 Y N 0.351 120.706 120.300 0.093 0.000 2.696 34 Y HA 0.623 5.173 4.550 0.000 0.000 0.260 34 Y C 1.815 177.829 175.900 0.191 0.000 1.165 34 Y CA -0.219 57.979 58.100 0.163 0.000 1.189 34 Y CB -0.077 38.432 38.460 0.081 0.000 1.180 34 Y HN 0.803 nan 8.280 nan 0.000 0.538 35 A N 0.797 123.762 122.820 0.241 0.000 1.855 35 A HA -0.158 4.162 4.320 0.000 0.000 0.215 35 A C 2.116 179.790 177.584 0.149 0.000 1.191 35 A CA 2.041 54.183 52.037 0.175 0.000 0.613 35 A CB -0.796 18.263 19.000 0.098 0.000 0.829 35 A HN 0.593 nan 8.150 nan 0.000 0.442 36 I N -3.967 116.624 120.570 0.034 0.000 2.394 36 I HA -0.194 3.976 4.170 0.000 0.000 0.251 36 I C 2.265 178.325 176.117 -0.095 0.000 1.136 36 I CA 1.554 62.787 61.300 -0.111 0.000 1.425 36 I CB -0.551 37.267 38.000 -0.302 0.000 1.079 36 I HN 0.293 nan 8.210 nan 0.000 0.425 37 Y N 1.075 121.433 120.300 0.097 0.000 2.243 37 Y HA -0.031 4.519 4.550 0.000 0.000 0.293 37 Y C 2.719 178.715 175.900 0.159 0.000 1.124 37 Y CA 1.226 59.395 58.100 0.115 0.000 1.159 37 Y CB -0.631 37.884 38.460 0.093 0.000 1.008 37 Y HN -0.063 nan 8.280 nan 0.000 0.527 38 V N -0.702 119.414 119.914 0.336 0.000 2.407 38 V HA -0.338 3.782 4.120 0.000 0.000 0.248 38 V C 1.976 178.193 176.094 0.205 0.000 1.055 38 V CA 1.901 64.354 62.300 0.254 0.000 1.049 38 V CB -0.780 31.186 31.823 0.239 0.000 0.662 38 V HN 0.436 nan 8.190 nan 0.000 0.455 39 Y N 1.143 121.495 120.300 0.086 0.000 2.128 39 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 39 Y C 2.510 178.439 175.900 0.049 0.000 1.154 39 Y CA 2.117 60.246 58.100 0.050 0.000 1.149 39 Y CB -0.186 38.283 38.460 0.015 0.000 0.976 39 Y HN 0.208 nan 8.280 nan 0.000 0.505 40 K N -0.784 119.730 120.400 0.189 0.000 2.020 40 K HA -0.206 4.115 4.320 0.000 0.000 0.212 40 K C 1.887 178.522 176.600 0.058 0.000 1.050 40 K CA 2.139 58.494 56.287 0.113 0.000 0.929 40 K CB -0.650 31.920 32.500 0.117 0.000 0.714 40 K HN 0.192 nan 8.250 nan 0.000 0.443 41 V N 1.906 121.870 119.914 0.083 0.000 2.343 41 V HA -0.242 3.878 4.120 0.000 0.000 0.247 41 V C 2.253 178.365 176.094 0.029 0.000 1.051 41 V CA 1.597 63.937 62.300 0.068 0.000 1.036 41 V CB -0.661 31.224 31.823 0.103 0.000 0.654 41 V HN 0.280 nan 8.190 nan 0.000 0.451 42 L N 0.421 121.641 121.223 -0.006 0.000 2.013 42 L HA -0.175 4.165 4.340 0.000 0.000 0.212 42 L C 2.403 179.238 176.870 -0.059 0.000 1.073 42 L CA 2.043 56.853 54.840 -0.050 0.000 0.753 42 L CB -0.794 41.165 42.059 -0.167 0.000 0.890 42 L HN 0.145 nan 8.230 nan 0.000 0.432 43 K N -0.303 120.029 120.400 -0.114 0.000 2.057 43 K HA -0.128 4.192 4.320 0.000 0.000 0.206 43 K C 2.109 178.691 176.600 -0.030 0.000 1.050 43 K CA 1.679 57.918 56.287 -0.080 0.000 0.935 43 K CB -0.421 32.036 32.500 -0.071 0.000 0.715 43 K HN 0.601 nan 8.250 nan 0.000 0.439 44 Q N 0.648 120.438 119.800 -0.016 0.000 2.224 44 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 44 Q C 2.046 178.013 176.000 -0.054 0.000 0.970 44 Q CA 1.519 57.312 55.803 -0.017 0.000 0.865 44 Q CB -0.016 28.726 28.738 0.006 0.000 0.922 44 Q HN 0.279 nan 8.270 nan 0.000 0.445 45 V N -4.064 115.810 119.914 -0.066 0.000 3.471 45 V HA 0.113 4.233 4.120 0.000 0.000 0.258 45 V C 0.419 176.243 176.094 -0.450 0.000 1.192 45 V CA 0.500 62.685 62.300 -0.190 0.000 1.116 45 V CB 0.245 32.011 31.823 -0.095 0.000 0.792 45 V HN 0.230 nan 8.190 nan 0.000 0.459 46 H N 0.827 119.872 119.070 -0.043 0.000 2.888 46 H HA 0.276 4.832 4.556 0.000 0.000 0.280 46 H C -2.562 172.723 175.328 -0.071 0.000 1.431 46 H CA -0.609 55.409 56.048 -0.051 0.000 1.573 46 H CB 1.834 31.562 29.762 -0.057 0.000 1.924 46 H HN 0.210 nan 8.280 nan 0.000 0.645 47 P HA -0.080 nan 4.420 nan 0.000 0.221 47 P C 0.970 178.276 177.300 0.010 0.000 1.155 47 P CA 0.840 63.940 63.100 -0.000 0.000 0.812 47 P CB 0.523 32.223 31.700 -0.000 0.000 0.801 48 D N 0.091 120.513 120.400 0.037 0.000 2.182 48 D HA -0.099 4.541 4.640 0.000 0.000 0.201 48 D C 0.376 176.685 176.300 0.014 0.000 0.986 48 D CA 1.245 55.266 54.000 0.034 0.000 0.847 48 D CB -1.727 39.107 40.800 0.057 0.000 0.942 48 D HN 0.160 nan 8.370 nan 0.000 0.467 49 T N -0.873 113.685 114.554 0.008 0.000 2.902 49 T HA 0.678 5.028 4.350 0.000 0.000 0.283 49 T C 0.410 175.063 174.700 -0.077 0.000 1.009 49 T CA -0.496 61.574 62.100 -0.050 0.000 1.051 49 T CB 1.969 70.755 68.868 -0.137 0.000 0.999 49 T HN 0.275 nan 8.240 nan 0.000 0.474 50 G N 0.294 109.055 108.800 -0.064 0.000 2.788 50 G HA2 0.774 4.734 3.960 0.000 0.000 0.293 50 G HA3 0.774 4.734 3.960 0.000 0.000 0.293 50 G C -1.565 173.318 174.900 -0.029 0.000 1.305 50 G CA -0.821 44.249 45.100 -0.049 0.000 1.005 50 G HN 0.819 nan 8.290 nan 0.000 0.496 51 I N 0.410 120.997 120.570 0.028 0.000 2.582 51 I HA 0.396 4.567 4.170 0.000 0.000 0.292 51 I C 0.204 176.359 176.117 0.063 0.000 1.066 51 I CA -0.844 60.480 61.300 0.039 0.000 1.053 51 I CB 2.240 40.272 38.000 0.054 0.000 1.241 51 I HN 0.605 nan 8.210 nan 0.000 0.421 52 S N 3.787 119.509 115.700 0.038 0.000 2.548 52 S HA 0.086 4.556 4.470 0.000 0.000 0.277 52 S C 1.267 175.894 174.600 0.046 0.000 1.315 52 S CA -0.051 58.170 58.200 0.037 0.000 1.050 52 S CB 1.439 64.651 63.200 0.020 0.000 0.918 52 S HN 0.792 nan 8.310 nan 0.000 0.497 53 S N 3.067 118.794 115.700 0.045 0.000 2.407 53 S HA -0.265 4.205 4.470 0.000 0.000 0.235 53 S C 1.511 176.136 174.600 0.041 0.000 1.036 53 S CA 1.310 59.538 58.200 0.045 0.000 1.013 53 S CB -0.567 62.652 63.200 0.032 0.000 0.820 53 S HN 0.792 nan 8.310 nan 0.000 0.476 54 K N 1.503 121.922 120.400 0.032 0.000 2.001 54 K HA 0.103 4.423 4.320 0.000 0.000 0.208 54 K C 2.633 179.252 176.600 0.031 0.000 1.048 54 K CA 1.187 57.490 56.287 0.028 0.000 0.932 54 K CB -0.586 31.925 32.500 0.019 0.000 0.715 54 K HN 0.490 nan 8.250 nan 0.000 0.437 55 A N 1.051 123.888 122.820 0.028 0.000 2.019 55 A HA -0.186 4.134 4.320 0.000 0.000 0.219 55 A C 2.043 179.654 177.584 0.045 0.000 1.164 55 A CA 1.349 53.401 52.037 0.025 0.000 0.644 55 A CB -0.373 18.634 19.000 0.011 0.000 0.805 55 A HN 0.261 nan 8.150 nan 0.000 0.449 56 M N -0.202 119.435 119.600 0.061 0.000 2.067 56 M HA -0.090 4.390 4.480 0.000 0.000 0.260 56 M C 2.277 178.629 176.300 0.088 0.000 1.069 56 M CA 2.215 57.568 55.300 0.088 0.000 1.117 56 M CB -0.750 31.910 32.600 0.100 0.000 1.334 56 M HN 0.359 nan 8.290 nan 0.000 0.407 57 S N 0.358 116.100 115.700 0.070 0.000 2.359 57 S HA -0.170 4.300 4.470 0.000 0.000 0.222 57 S C 1.948 176.590 174.600 0.069 0.000 1.038 57 S CA 1.908 60.147 58.200 0.065 0.000 1.051 57 S CB -0.570 62.659 63.200 0.048 0.000 0.944 57 S HN 0.554 nan 8.310 nan 0.000 0.433 58 I N 1.624 122.229 120.570 0.059 0.000 2.113 58 I HA -0.248 3.922 4.170 0.000 0.000 0.242 58 I C 2.503 178.680 176.117 0.101 0.000 1.057 58 I CA 1.685 63.022 61.300 0.061 0.000 1.314 58 I CB -1.193 36.827 38.000 0.034 0.000 1.022 58 I HN 0.422 nan 8.210 nan 0.000 0.408 59 M N 0.126 119.789 119.600 0.105 0.000 2.213 59 M HA -0.192 4.288 4.480 0.000 0.000 0.263 59 M C 1.981 178.387 176.300 0.175 0.000 1.062 59 M CA 1.469 56.868 55.300 0.165 0.000 1.105 59 M CB -1.569 31.112 32.600 0.136 0.000 1.385 59 M HN 0.330 nan 8.290 nan 0.000 0.417 60 N N 0.271 119.044 118.700 0.122 0.000 2.216 60 N HA -0.066 4.674 4.740 0.000 0.000 0.183 60 N C 1.548 177.070 175.510 0.019 0.000 1.017 60 N CA 1.571 54.672 53.050 0.085 0.000 0.861 60 N CB 0.040 38.601 38.487 0.124 0.000 0.986 60 N HN 0.155 nan 8.380 nan 0.000 0.428 61 S N -0.233 115.502 115.700 0.058 0.000 2.368 61 S HA -0.073 4.397 4.470 0.000 0.000 0.224 61 S C 1.574 176.199 174.600 0.043 0.000 1.029 61 S CA 0.773 58.997 58.200 0.041 0.000 0.988 61 S CB -0.534 62.702 63.200 0.060 0.000 0.838 61 S HN 0.497 nan 8.310 nan 0.000 0.462 62 F N 2.977 122.903 119.950 -0.039 0.000 2.095 62 F HA -0.151 4.376 4.527 0.000 0.000 0.298 62 F C 2.074 177.829 175.800 -0.075 0.000 1.104 62 F CA 1.161 59.135 58.000 -0.042 0.000 1.232 62 F CB -0.809 38.173 39.000 -0.030 0.000 0.987 62 F HN -0.017 nan 8.300 nan 0.000 0.475 63 V N 1.309 120.974 119.914 -0.416 0.000 2.343 63 V HA -0.315 3.806 4.120 0.000 0.000 0.247 63 V C 2.379 178.160 176.094 -0.521 0.000 1.051 63 V CA 2.130 64.049 62.300 -0.636 0.000 1.036 63 V CB -0.939 30.529 31.823 -0.591 0.000 0.654 63 V HN 0.407 nan 8.190 nan 0.000 0.451 64 N N 0.376 118.849 118.700 -0.379 0.000 2.043 64 N HA -0.217 4.523 4.740 0.000 0.000 0.193 64 N C 1.750 177.202 175.510 -0.096 0.000 1.037 64 N CA 2.013 54.930 53.050 -0.222 0.000 0.851 64 N CB -0.427 37.989 38.487 -0.119 0.000 1.027 64 N HN 0.573 nan 8.380 nan 0.000 0.422 65 D N 0.801 121.136 120.400 -0.107 0.000 2.123 65 D HA -0.101 4.539 4.640 0.000 0.000 0.196 65 D C 1.915 178.161 176.300 -0.090 0.000 0.992 65 D CA 0.751 54.715 54.000 -0.061 0.000 0.833 65 D CB 0.010 40.794 40.800 -0.027 0.000 0.954 65 D HN -0.033 nan 8.370 nan 0.000 0.455 66 V N -0.031 119.749 119.914 -0.223 0.000 2.379 66 V HA -0.109 4.011 4.120 0.000 0.000 0.245 66 V C 2.141 178.144 176.094 -0.152 0.000 1.044 66 V CA 1.447 63.598 62.300 -0.249 0.000 1.036 66 V CB -0.727 30.777 31.823 -0.531 0.000 0.664 66 V HN 0.259 nan 8.190 nan 0.000 0.453 67 F N 1.345 121.134 119.950 -0.269 0.000 2.091 67 F HA -0.276 4.251 4.527 0.000 0.000 0.299 67 F C 2.394 178.118 175.800 -0.127 0.000 1.103 67 F CA 2.519 60.408 58.000 -0.184 0.000 1.228 67 F CB -0.062 38.829 39.000 -0.182 0.000 0.984 67 F HN 0.183 nan 8.300 nan 0.000 0.477 68 E N -0.164 120.110 120.200 0.122 0.000 2.046 68 E HA -0.176 4.174 4.350 0.000 0.000 0.190 68 E C 2.372 178.934 176.600 -0.064 0.000 0.982 68 E CA 1.101 57.542 56.400 0.068 0.000 0.800 68 E CB -0.077 29.680 29.700 0.095 0.000 0.756 68 E HN 0.366 nan 8.360 nan 0.000 0.449 69 R N 0.174 120.635 120.500 -0.066 0.000 2.083 69 R HA -0.158 4.182 4.340 0.000 0.000 0.237 69 R C 2.404 178.639 176.300 -0.109 0.000 1.137 69 R CA 1.529 57.586 56.100 -0.071 0.000 0.951 69 R CB -0.364 29.904 30.300 -0.053 0.000 0.851 69 R HN 0.264 nan 8.270 nan 0.000 0.434 70 I N 0.321 120.797 120.570 -0.157 0.000 2.163 70 I HA -0.259 3.911 4.170 0.000 0.000 0.240 70 I C 2.627 178.601 176.117 -0.239 0.000 1.081 70 I CA 1.284 62.470 61.300 -0.190 0.000 1.353 70 I CB -0.449 37.418 38.000 -0.223 0.000 1.054 70 I HN 0.216 nan 8.210 nan 0.000 0.407 71 A N 0.869 123.472 122.820 -0.362 0.000 1.908 71 A HA -0.169 4.151 4.320 0.000 0.000 0.218 71 A C 2.402 179.860 177.584 -0.209 0.000 1.181 71 A CA 2.030 53.848 52.037 -0.366 0.000 0.627 71 A CB -1.485 17.187 19.000 -0.547 0.000 0.818 71 A HN 0.499 nan 8.150 nan 0.000 0.445 72 G N -0.745 107.957 108.800 -0.163 0.000 2.418 72 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 72 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 72 G C 1.438 176.251 174.900 -0.144 0.000 1.158 72 G CA 0.919 45.941 45.100 -0.130 0.000 0.771 72 G HN 0.504 nan 8.290 nan 0.000 0.545 73 E N 0.718 120.841 120.200 -0.128 0.000 2.106 73 E HA -0.048 4.302 4.350 0.000 0.000 0.192 73 E C 2.906 179.426 176.600 -0.133 0.000 0.984 73 E CA 0.970 57.303 56.400 -0.112 0.000 0.806 73 E CB -0.272 29.381 29.700 -0.078 0.000 0.750 73 E HN 0.384 nan 8.360 nan 0.000 0.458 74 A N 0.883 123.621 122.820 -0.138 0.000 1.929 74 A HA -0.127 4.193 4.320 0.000 0.000 0.216 74 A C 2.360 179.866 177.584 -0.130 0.000 1.176 74 A CA 1.618 53.580 52.037 -0.124 0.000 0.628 74 A CB -0.489 18.433 19.000 -0.130 0.000 0.816 74 A HN 0.241 nan 8.150 nan 0.000 0.444 75 S N -0.398 115.212 115.700 -0.151 0.000 2.365 75 S HA -0.247 4.223 4.470 0.000 0.000 0.225 75 S C 2.210 176.660 174.600 -0.250 0.000 1.039 75 S CA 1.853 59.958 58.200 -0.158 0.000 1.033 75 S CB -0.333 62.752 63.200 -0.192 0.000 0.887 75 S HN 0.610 nan 8.310 nan 0.000 0.447 76 R N -0.034 120.242 120.500 -0.373 0.000 2.075 76 R HA 0.083 4.423 4.340 0.000 0.000 0.232 76 R C 2.437 178.277 176.300 -0.767 0.000 1.126 76 R CA 1.491 57.169 56.100 -0.703 0.000 0.963 76 R CB -0.460 29.437 30.300 -0.672 0.000 0.858 76 R HN 0.410 nan 8.270 nan 0.000 0.435 77 L N -0.000 121.008 121.223 -0.358 0.000 2.079 77 L HA -0.237 4.103 4.340 0.000 0.000 0.210 77 L C 2.539 179.372 176.870 -0.062 0.000 1.081 77 L CA 1.423 56.181 54.840 -0.136 0.000 0.752 77 L CB -0.466 41.560 42.059 -0.055 0.000 0.896 77 L HN 0.286 nan 8.230 nan 0.000 0.433 78 A N -0.864 121.925 122.820 -0.052 0.000 1.835 78 A HA -0.248 4.072 4.320 0.000 0.000 0.215 78 A C 2.141 179.750 177.584 0.041 0.000 1.199 78 A CA 1.643 53.688 52.037 0.014 0.000 0.615 78 A CB -1.026 18.003 19.000 0.049 0.000 0.838 78 A HN 0.465 nan 8.150 nan 0.000 0.444 79 H N -2.129 116.859 119.070 -0.136 0.000 2.387 79 H HA -0.188 4.368 4.556 0.000 0.000 0.299 79 H C 2.035 177.398 175.328 0.059 0.000 1.099 79 H CA 1.937 57.944 56.048 -0.069 0.000 1.315 79 H CB -0.241 29.454 29.762 -0.112 0.000 1.380 79 H HN 0.740 nan 8.280 nan 0.000 0.513 80 Y N 0.817 121.188 120.300 0.118 0.000 2.224 80 Y HA -0.118 4.433 4.550 0.000 0.000 0.289 80 Y C 1.665 177.583 175.900 0.031 0.000 1.146 80 Y CA 0.130 58.264 58.100 0.057 0.000 1.182 80 Y CB 0.111 38.592 38.460 0.035 0.000 0.983 80 Y HN 0.175 nan 8.280 nan 0.000 0.524 81 N N 0.788 119.595 118.700 0.178 0.000 2.346 81 N HA 0.023 4.763 4.740 0.000 0.000 0.225 81 N C -0.322 175.215 175.510 0.045 0.000 1.144 81 N CA 0.215 53.320 53.050 0.092 0.000 0.837 81 N CB 0.180 38.709 38.487 0.069 0.000 1.069 81 N HN 0.141 nan 8.380 nan 0.000 0.487 82 K N 0.273 120.696 120.400 0.038 0.000 3.100 82 K HA -0.220 4.100 4.320 0.000 0.000 0.261 82 K C -0.336 176.244 176.600 -0.033 0.000 0.920 82 K CA 0.699 56.980 56.287 -0.010 0.000 0.683 82 K CB -0.807 31.692 32.500 -0.003 0.000 1.349 82 K HN 0.148 nan 8.250 nan 0.000 0.473 83 R N -0.038 120.441 120.500 -0.036 0.000 2.474 83 R HA 0.276 4.616 4.340 0.000 0.000 0.295 83 R C 0.894 177.149 176.300 -0.075 0.000 0.980 83 R CA -0.128 55.949 56.100 -0.039 0.000 0.934 83 R CB 1.552 31.843 30.300 -0.016 0.000 1.101 83 R HN 0.288 nan 8.270 nan 0.000 0.469 84 S N -0.838 114.825 115.700 -0.063 0.000 2.650 84 S HA 0.169 4.640 4.470 0.000 0.000 0.240 84 S C 0.096 174.674 174.600 -0.036 0.000 1.007 84 S CA -0.365 57.794 58.200 -0.069 0.000 0.984 84 S CB 0.573 63.730 63.200 -0.072 0.000 0.910 84 S HN 0.392 nan 8.310 nan 0.000 0.509 85 T N 2.570 117.109 114.554 -0.026 0.000 2.841 85 T HA 0.507 4.857 4.350 0.000 0.000 0.285 85 T C -0.478 174.212 174.700 -0.017 0.000 0.991 85 T CA -0.425 61.665 62.100 -0.017 0.000 0.966 85 T CB 1.180 70.040 68.868 -0.013 0.000 0.962 85 T HN 0.266 nan 8.240 nan 0.000 0.438 86 I N 4.260 124.818 120.570 -0.019 0.000 2.416 86 I HA 0.276 4.446 4.170 0.000 0.000 0.288 86 I C 1.233 177.331 176.117 -0.031 0.000 1.051 86 I CA -0.167 61.115 61.300 -0.029 0.000 1.375 86 I CB 0.946 38.922 38.000 -0.040 0.000 1.407 86 I HN 0.685 nan 8.210 nan 0.000 0.516 87 T N 0.739 115.274 114.554 -0.032 0.000 2.919 87 T HA 0.219 4.569 4.350 0.000 0.000 0.282 87 T C 1.185 175.860 174.700 -0.041 0.000 1.020 87 T CA -0.162 61.919 62.100 -0.030 0.000 0.994 87 T CB 1.564 70.420 68.868 -0.019 0.000 1.180 87 T HN 0.589 nan 8.240 nan 0.000 0.566 88 S N 0.032 115.708 115.700 -0.040 0.000 2.400 88 S HA -0.209 4.261 4.470 0.000 0.000 0.232 88 S C 2.035 176.614 174.600 -0.036 0.000 1.025 88 S CA 0.993 59.166 58.200 -0.044 0.000 0.993 88 S CB -0.762 62.415 63.200 -0.038 0.000 0.808 88 S HN 0.755 nan 8.310 nan 0.000 0.478 89 R N 1.111 121.596 120.500 -0.026 0.000 2.080 89 R HA -0.138 4.202 4.340 0.000 0.000 0.236 89 R C 2.330 178.615 176.300 -0.025 0.000 1.137 89 R CA 1.888 57.976 56.100 -0.020 0.000 0.943 89 R CB -0.367 29.925 30.300 -0.012 0.000 0.846 89 R HN 0.436 nan 8.270 nan 0.000 0.431 90 E N 0.470 120.651 120.200 -0.031 0.000 2.048 90 E HA -0.225 4.125 4.350 0.000 0.000 0.202 90 E C 1.900 178.467 176.600 -0.055 0.000 1.021 90 E CA 1.729 58.105 56.400 -0.041 0.000 0.825 90 E CB -0.246 29.425 29.700 -0.048 0.000 0.756 90 E HN 0.291 nan 8.360 nan 0.000 0.454 91 I N 0.874 121.404 120.570 -0.068 0.000 2.145 91 I HA -0.342 3.828 4.170 0.000 0.000 0.244 91 I C 2.520 178.600 176.117 -0.061 0.000 1.075 91 I CA 1.678 62.929 61.300 -0.082 0.000 1.332 91 I CB -1.246 36.701 38.000 -0.088 0.000 1.033 91 I HN 0.320 nan 8.210 nan 0.000 0.410 92 Q N 0.685 120.459 119.800 -0.043 0.000 2.030 92 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 92 Q C 2.158 178.144 176.000 -0.024 0.000 0.986 92 Q CA 2.939 58.725 55.803 -0.029 0.000 0.843 92 Q CB -0.005 28.721 28.738 -0.020 0.000 0.904 92 Q HN 0.511 nan 8.270 nan 0.000 0.420 93 T N 0.852 115.393 114.554 -0.022 0.000 2.652 93 T HA -0.156 4.194 4.350 0.000 0.000 0.267 93 T C 1.904 176.593 174.700 -0.019 0.000 1.039 93 T CA 1.419 63.511 62.100 -0.013 0.000 1.153 93 T CB -0.672 68.192 68.868 -0.006 0.000 0.863 93 T HN 0.497 nan 8.240 nan 0.000 0.428 94 A N 0.972 123.770 122.820 -0.036 0.000 1.997 94 A HA -0.111 4.209 4.320 0.000 0.000 0.221 94 A C 2.572 180.129 177.584 -0.044 0.000 1.172 94 A CA 1.689 53.696 52.037 -0.049 0.000 0.645 94 A CB -1.072 17.879 19.000 -0.083 0.000 0.813 94 A HN 0.399 nan 8.150 nan 0.000 0.454 95 V N -0.916 118.974 119.914 -0.039 0.000 2.407 95 V HA -0.159 3.961 4.120 0.000 0.000 0.245 95 V C 2.526 178.614 176.094 -0.009 0.000 1.041 95 V CA 1.950 64.234 62.300 -0.027 0.000 1.040 95 V CB -0.725 31.084 31.823 -0.024 0.000 0.671 95 V HN 0.517 nan 8.190 nan 0.000 0.455 96 R N -0.328 120.168 120.500 -0.007 0.000 2.096 96 R HA -0.060 4.280 4.340 0.000 0.000 0.235 96 R C 2.264 178.566 176.300 0.004 0.000 1.127 96 R CA 1.349 57.450 56.100 0.002 0.000 0.968 96 R CB -0.297 30.003 30.300 0.001 0.000 0.861 96 R HN 0.421 nan 8.270 nan 0.000 0.440 97 L N -0.142 121.081 121.223 -0.000 0.000 2.093 97 L HA -0.163 4.177 4.340 0.000 0.000 0.208 97 L C 2.178 179.050 176.870 0.003 0.000 1.085 97 L CA 0.785 55.628 54.840 0.004 0.000 0.755 97 L CB -0.199 41.863 42.059 0.005 0.000 0.904 97 L HN 0.225 nan 8.230 nan 0.000 0.435 98 L N -0.894 120.326 121.223 -0.005 0.000 2.130 98 L HA 0.104 4.445 4.340 0.000 0.000 0.200 98 L C 0.910 177.786 176.870 0.009 0.000 1.075 98 L CA 0.852 55.690 54.840 -0.003 0.000 0.768 98 L CB 0.183 42.231 42.059 -0.019 0.000 0.933 98 L HN -0.067 nan 8.230 nan 0.000 0.451 99 L N 1.598 122.828 121.223 0.012 0.000 2.417 99 L HA 0.278 4.618 4.340 0.000 0.000 0.268 99 L C -2.060 174.826 176.870 0.027 0.000 1.158 99 L CA -1.806 53.049 54.840 0.026 0.000 0.819 99 L CB 0.000 42.079 42.059 0.032 0.000 1.112 99 L HN 0.096 nan 8.230 nan 0.000 0.458 100 P HA 0.162 nan 4.420 nan 0.000 0.285 100 P C 0.725 178.045 177.300 0.034 0.000 1.259 100 P CA -0.222 62.895 63.100 0.028 0.000 0.794 100 P CB 1.326 33.041 31.700 0.024 0.000 0.940 101 G N 3.529 112.347 108.800 0.031 0.000 3.761 101 G HA2 -0.406 3.554 3.960 0.000 0.000 0.287 101 G HA3 -0.406 3.554 3.960 0.000 0.000 0.287 101 G C 1.306 176.241 174.900 0.058 0.000 1.028 101 G CA 0.914 46.036 45.100 0.036 0.000 0.969 101 G HN 0.541 nan 8.290 nan 0.000 1.348 102 E N 0.251 120.491 120.200 0.066 0.000 2.171 102 E HA -0.058 4.292 4.350 0.000 0.000 0.197 102 E C 2.768 179.466 176.600 0.162 0.000 0.997 102 E CA 0.870 57.337 56.400 0.112 0.000 0.810 102 E CB -0.197 29.548 29.700 0.075 0.000 0.738 102 E HN 0.565 nan 8.360 nan 0.000 0.467 103 L N -0.361 120.918 121.223 0.093 0.000 2.127 103 L HA -0.043 4.297 4.340 0.000 0.000 0.203 103 L C 2.439 179.374 176.870 0.108 0.000 1.080 103 L CA 0.766 55.659 54.840 0.089 0.000 0.768 103 L CB -0.336 41.756 42.059 0.054 0.000 0.924 103 L HN 0.041 nan 8.230 nan 0.000 0.444 104 A N 0.318 123.184 122.820 0.077 0.000 1.933 104 A HA -0.235 4.085 4.320 0.000 0.000 0.218 104 A C 2.234 179.850 177.584 0.052 0.000 1.175 104 A CA 1.642 53.711 52.037 0.054 0.000 0.628 104 A CB -0.301 18.719 19.000 0.034 0.000 0.814 104 A HN 0.314 nan 8.150 nan 0.000 0.444 105 K N -1.006 119.431 120.400 0.061 0.000 1.991 105 K HA -0.176 4.144 4.320 0.000 0.000 0.212 105 K C 2.076 178.660 176.600 -0.026 0.000 1.049 105 K CA 1.688 57.975 56.287 0.001 0.000 0.932 105 K CB -0.475 32.008 32.500 -0.027 0.000 0.717 105 K HN 0.635 nan 8.250 nan 0.000 0.441 106 H N 0.005 119.082 119.070 0.012 0.000 2.353 106 H HA -0.054 4.502 4.556 0.000 0.000 0.300 106 H C 2.213 177.550 175.328 0.015 0.000 1.090 106 H CA 1.382 57.438 56.048 0.014 0.000 1.327 106 H CB -0.078 29.694 29.762 0.017 0.000 1.383 106 H HN 0.300 nan 8.280 nan 0.000 0.508 107 A N 0.809 123.711 122.820 0.137 0.000 1.883 107 A HA -0.136 4.184 4.320 0.000 0.000 0.217 107 A C 2.833 180.441 177.584 0.040 0.000 1.186 107 A CA 1.713 53.797 52.037 0.077 0.000 0.624 107 A CB -0.929 18.106 19.000 0.058 0.000 0.822 107 A HN 0.198 nan 8.150 nan 0.000 0.444 108 V N -0.097 119.832 119.914 0.024 0.000 2.295 108 V HA -0.239 3.881 4.120 0.000 0.000 0.246 108 V C 2.854 178.948 176.094 -0.001 0.000 1.049 108 V CA 2.316 64.619 62.300 0.004 0.000 1.024 108 V CB -0.894 30.927 31.823 -0.004 0.000 0.648 108 V HN 0.762 nan 8.190 nan 0.000 0.447 109 S N 0.150 115.843 115.700 -0.012 0.000 2.392 109 S HA -0.312 4.158 4.470 0.000 0.000 0.225 109 S C 1.974 176.577 174.600 0.007 0.000 1.041 109 S CA 2.172 60.360 58.200 -0.020 0.000 1.100 109 S CB -0.478 62.685 63.200 -0.062 0.000 1.029 109 S HN 0.653 nan 8.310 nan 0.000 0.424 110 E N 0.427 120.644 120.200 0.028 0.000 2.267 110 E HA -0.063 4.287 4.350 0.000 0.000 0.197 110 E C 2.090 178.706 176.600 0.027 0.000 0.998 110 E CA 0.976 57.398 56.400 0.038 0.000 0.830 110 E CB -0.831 28.903 29.700 0.057 0.000 0.751 110 E HN 0.720 nan 8.360 nan 0.000 0.491 111 G N 0.451 109.262 108.800 0.017 0.000 2.411 111 G HA2 -0.153 3.807 3.960 0.000 0.000 0.213 111 G HA3 -0.153 3.807 3.960 0.000 0.000 0.213 111 G C 1.641 176.544 174.900 0.004 0.000 1.166 111 G CA 0.918 46.021 45.100 0.006 0.000 0.802 111 G HN 0.211 nan 8.290 nan 0.000 0.533 112 T N 0.413 114.970 114.554 0.006 0.000 2.896 112 T HA 0.029 4.379 4.350 0.000 0.000 0.263 112 T C 2.144 176.855 174.700 0.018 0.000 1.050 112 T CA 1.017 63.122 62.100 0.008 0.000 1.140 112 T CB -0.020 68.850 68.868 0.003 0.000 0.877 112 T HN 0.255 nan 8.240 nan 0.000 0.457 113 K N 1.237 121.648 120.400 0.019 0.000 2.280 113 K HA 0.018 4.338 4.320 0.000 0.000 0.202 113 K C 2.161 178.785 176.600 0.039 0.000 1.047 113 K CA 1.056 57.359 56.287 0.026 0.000 0.942 113 K CB -0.157 32.357 32.500 0.023 0.000 0.739 113 K HN 0.332 nan 8.250 nan 0.000 0.457 114 A N 0.132 122.975 122.820 0.040 0.000 1.997 114 A HA 0.033 4.353 4.320 0.000 0.000 0.212 114 A C 2.051 179.681 177.584 0.076 0.000 1.178 114 A CA 0.337 52.407 52.037 0.054 0.000 0.698 114 A CB -0.013 19.009 19.000 0.037 0.000 0.842 114 A HN 0.115 nan 8.150 nan 0.000 0.458 115 V N -0.337 119.609 119.914 0.054 0.000 2.379 115 V HA -0.182 3.938 4.120 0.000 0.000 0.245 115 V C 2.724 178.888 176.094 0.117 0.000 1.044 115 V CA 2.451 64.794 62.300 0.072 0.000 1.036 115 V CB -0.914 30.925 31.823 0.027 0.000 0.664 115 V HN 0.564 nan 8.190 nan 0.000 0.453 116 T N -0.285 114.314 114.554 0.076 0.000 2.607 116 T HA -0.305 4.045 4.350 0.000 0.000 0.267 116 T C 1.975 176.719 174.700 0.072 0.000 1.049 116 T CA 2.219 64.357 62.100 0.063 0.000 1.162 116 T CB -0.259 68.633 68.868 0.040 0.000 0.863 116 T HN 0.437 nan 8.240 nan 0.000 0.424 117 K N -0.463 119.982 120.400 0.076 0.000 2.074 117 K HA -0.193 4.127 4.320 0.000 0.000 0.209 117 K C 2.186 178.838 176.600 0.086 0.000 1.048 117 K CA 1.522 57.850 56.287 0.070 0.000 0.926 117 K CB -0.346 32.196 32.500 0.071 0.000 0.713 117 K HN 0.448 nan 8.250 nan 0.000 0.444 118 Y N 1.332 121.639 120.300 0.011 0.000 2.181 118 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 118 Y C 2.474 178.379 175.900 0.009 0.000 1.146 118 Y CA 2.375 60.482 58.100 0.011 0.000 1.164 118 Y CB -0.469 37.998 38.460 0.012 0.000 0.982 118 Y HN 0.305 nan 8.280 nan 0.000 0.515 119 T N -2.861 111.758 114.554 0.108 0.000 2.985 119 T HA -0.111 4.239 4.350 0.000 0.000 0.266 119 T C 1.992 176.671 174.700 -0.035 0.000 1.076 119 T CA 0.988 63.103 62.100 0.024 0.000 1.135 119 T CB -0.881 68.040 68.868 0.088 0.000 0.890 119 T HN 0.409 nan 8.240 nan 0.000 0.480 120 S N 1.549 117.238 115.700 -0.017 0.000 2.515 120 S HA 0.388 4.858 4.470 0.000 0.000 0.231 120 S C 1.119 175.689 174.600 -0.049 0.000 0.987 120 S CA 0.001 58.188 58.200 -0.023 0.000 0.936 120 S CB -0.732 62.466 63.200 -0.003 0.000 0.766 120 S HN 0.804 nan 8.310 nan 0.000 0.528 121 A N 1.875 124.640 122.820 -0.093 0.000 2.451 121 A HA 0.557 4.877 4.320 0.000 0.000 0.266 121 A C 0.448 177.965 177.584 -0.112 0.000 1.119 121 A CA -0.265 51.705 52.037 -0.111 0.000 0.786 121 A CB -0.367 18.534 19.000 -0.166 0.000 1.061 121 A HN 0.568 nan 8.150 nan 0.000 0.503 122 K N 0.000 120.356 120.400 -0.073 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 122 K CB 0.000 32.459 32.500 -0.067 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543