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 3dd9_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISXX XXXXXXXXPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 R N 2.297 122.717 120.500 -0.135 0.000 2.267 2 R HA 0.410 4.749 4.340 -0.001 0.000 0.319 2 R C -0.924 175.326 176.300 -0.083 0.000 1.067 2 R CA -0.110 55.937 56.100 -0.088 0.000 0.936 2 R CB 0.302 30.525 30.300 -0.129 0.000 1.006 2 R HN 0.694 nan 8.270 nan 0.000 0.452 3 H N 3.089 122.247 119.070 0.146 0.000 2.483 3 H HA 0.236 4.792 4.556 -0.001 0.000 0.338 3 H C 0.740 176.161 175.328 0.156 0.000 1.152 3 H CA -0.612 55.575 56.048 0.232 0.000 1.264 3 H CB 1.472 31.324 29.762 0.150 0.000 1.510 3 H HN 0.286 nan 8.280 nan 0.000 0.530 4 I N 1.881 122.637 120.570 0.310 0.000 2.813 4 I HA -0.105 4.065 4.170 -0.001 0.000 0.287 4 I C 1.252 177.450 176.117 0.136 0.000 1.196 4 I CA 0.333 61.742 61.300 0.183 0.000 1.421 4 I CB 0.341 38.440 38.000 0.166 0.000 1.365 4 I HN 0.498 nan 8.210 nan 0.000 0.591 5 S N 6.202 121.955 115.700 0.090 0.000 2.654 5 S HA 0.445 4.915 4.470 -0.001 0.000 0.283 5 S C -1.973 172.657 174.600 0.050 0.000 1.180 5 S CA -1.246 56.992 58.200 0.064 0.000 1.021 5 S CB 1.703 64.933 63.200 0.049 0.000 1.018 5 S HN 0.363 nan 8.310 nan 0.000 0.532 6 P HA -0.032 nan 4.420 nan 0.000 0.219 6 P C 0.862 178.180 177.300 0.030 0.000 1.146 6 P CA 1.052 64.168 63.100 0.027 0.000 0.808 6 P CB 0.036 31.746 31.700 0.016 0.000 0.779 7 E N -0.453 119.766 120.200 0.030 0.000 2.150 7 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 7 E C 1.835 178.456 176.600 0.036 0.000 0.985 7 E CA 1.070 57.487 56.400 0.030 0.000 0.814 7 E CB -0.487 29.229 29.700 0.026 0.000 0.752 7 E HN 0.410 nan 8.360 nan 0.000 0.466 8 E N -0.283 119.941 120.200 0.040 0.000 2.112 8 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 8 E C 1.759 178.390 176.600 0.052 0.000 0.979 8 E CA 0.295 56.721 56.400 0.043 0.000 0.814 8 E CB 0.001 29.729 29.700 0.046 0.000 0.762 8 E HN 0.079 nan 8.360 nan 0.000 0.460 9 L N 1.127 122.383 121.223 0.055 0.000 2.083 9 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 9 L C 1.929 178.848 176.870 0.081 0.000 1.083 9 L CA 1.517 56.395 54.840 0.062 0.000 0.752 9 L CB -0.233 41.855 42.059 0.047 0.000 0.899 9 L HN 0.144 nan 8.230 nan 0.000 0.433 10 I N -0.867 119.745 120.570 0.069 0.000 2.315 10 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 10 I C 2.495 178.674 176.117 0.102 0.000 1.117 10 I CA 1.087 62.442 61.300 0.093 0.000 1.404 10 I CB -0.682 37.355 38.000 0.062 0.000 1.071 10 I HN 0.282 nan 8.210 nan 0.000 0.419 11 A N 0.949 123.810 122.820 0.068 0.000 1.969 11 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 11 A C 2.317 179.932 177.584 0.051 0.000 1.169 11 A CA 1.119 53.187 52.037 0.051 0.000 0.635 11 A CB -0.574 18.448 19.000 0.037 0.000 0.810 11 A HN 0.347 nan 8.150 nan 0.000 0.445 12 L N -1.755 119.509 121.223 0.067 0.000 1.988 12 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 12 L C 2.652 179.570 176.870 0.080 0.000 1.071 12 L CA 1.918 56.797 54.840 0.066 0.000 0.744 12 L CB -0.882 41.221 42.059 0.072 0.000 0.893 12 L HN 0.614 nan 8.230 nan 0.000 0.433 13 H N 0.489 119.573 119.070 0.024 0.000 2.265 13 H HA -0.233 4.322 4.556 -0.001 0.000 0.295 13 H C 1.857 177.198 175.328 0.021 0.000 1.084 13 H CA 2.392 58.455 56.048 0.024 0.000 1.261 13 H CB -0.133 29.643 29.762 0.024 0.000 1.360 13 H HN 0.233 nan 8.280 nan 0.000 0.487 14 D N -0.083 120.316 120.400 -0.001 0.000 2.116 14 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 14 D C 2.257 178.513 176.300 -0.074 0.000 0.998 14 D CA 1.708 55.675 54.000 -0.055 0.000 0.836 14 D CB -0.730 40.084 40.800 0.024 0.000 0.951 14 D HN 0.578 nan 8.370 nan 0.000 0.449 15 A N 0.618 123.417 122.820 -0.035 0.000 1.940 15 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 15 A C 1.853 179.408 177.584 -0.048 0.000 1.176 15 A CA 1.460 53.480 52.037 -0.029 0.000 0.631 15 A CB -0.386 18.610 19.000 -0.007 0.000 0.814 15 A HN 0.163 nan 8.150 nan 0.000 0.446 16 N N -0.401 118.255 118.700 -0.073 0.000 2.467 16 N HA 0.098 4.837 4.740 -0.001 0.000 0.184 16 N C 0.088 175.533 175.510 -0.108 0.000 1.106 16 N CA 0.288 53.295 53.050 -0.071 0.000 0.892 16 N CB -0.022 38.437 38.487 -0.046 0.000 0.969 16 N HN 0.473 nan 8.380 nan 0.000 0.454 17 I N 1.998 122.467 120.570 -0.169 0.000 2.329 17 I HA -0.009 4.161 4.170 -0.001 0.000 0.295 17 I C 0.297 176.369 176.117 -0.075 0.000 1.109 17 I CA 0.043 61.255 61.300 -0.146 0.000 1.297 17 I CB -0.326 37.552 38.000 -0.204 0.000 1.433 17 I HN 0.074 nan 8.210 nan 0.000 0.509 30 G N -1.052 107.754 108.800 0.011 0.000 2.956 30 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.210 30 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.210 30 G C 1.328 176.221 174.900 -0.011 0.000 1.316 30 G CA 1.113 46.213 45.100 -0.000 0.000 0.819 30 G HN 0.869 nan 8.290 nan 0.000 0.544 31 R N 0.578 121.058 120.500 -0.033 0.000 2.075 31 R HA 0.570 4.909 4.340 -0.001 0.000 0.232 31 R C 3.137 179.413 176.300 -0.040 0.000 1.126 31 R CA 2.759 58.812 56.100 -0.077 0.000 0.963 31 R CB -1.365 28.826 30.300 -0.182 0.000 0.858 31 R HN 1.937 nan 8.270 nan 0.000 0.435 32 A N 0.465 123.300 122.820 0.025 0.000 1.933 32 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 32 A C 2.545 180.174 177.584 0.075 0.000 1.175 32 A CA 2.298 54.401 52.037 0.110 0.000 0.628 32 A CB -0.897 18.190 19.000 0.146 0.000 0.814 32 A HN 0.759 nan 8.150 nan 0.000 0.444 33 E N -0.335 119.891 120.200 0.043 0.000 2.077 33 E HA 0.006 4.356 4.350 -0.001 0.000 0.193 33 E C 2.291 178.903 176.600 0.020 0.000 0.989 33 E CA 2.082 58.501 56.400 0.031 0.000 0.800 33 E CB -1.125 nan 29.700 nan 0.000 0.746 33 E HN 0.999 nan 8.360 nan 0.000 0.452 34 A N 0.297 123.123 122.820 0.009 0.000 1.897 34 A HA 0.092 4.411 4.320 -0.001 0.000 0.215 34 A C 2.509 180.094 177.584 0.000 0.000 1.181 34 A CA 1.336 53.373 52.037 -0.000 0.000 0.620 34 A CB -0.354 18.640 19.000 -0.010 0.000 0.821 34 A HN 0.491 nan 8.150 nan 0.000 0.443 35 I N 0.205 120.784 120.570 0.014 0.000 2.091 35 I HA -0.293 3.877 4.170 -0.001 0.000 0.239 35 I C 2.236 178.359 176.117 0.009 0.000 1.061 35 I CA 1.282 62.600 61.300 0.029 0.000 1.317 35 I CB -0.349 37.708 38.000 0.094 0.000 1.031 35 I HN 0.247 nan 8.210 nan 0.000 0.401 36 I N 0.952 121.548 120.570 0.043 0.000 2.208 36 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 36 I C 2.718 178.817 176.117 -0.030 0.000 1.097 36 I CA 1.835 63.157 61.300 0.037 0.000 1.363 36 I CB -2.216 35.835 38.000 0.085 0.000 1.051 36 I HN 0.304 nan 8.210 nan 0.000 0.413 37 G N 0.764 109.552 108.800 -0.021 0.000 2.514 37 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.217 37 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.217 37 G C 2.004 176.856 174.900 -0.079 0.000 1.198 37 G CA 2.283 47.358 45.100 -0.040 0.000 0.780 37 G HN 0.427 nan 8.290 nan 0.000 0.565 38 R N -0.141 120.318 120.500 -0.069 0.000 2.103 38 R HA 0.044 4.383 4.340 -0.001 0.000 0.242 38 R C 2.764 178.972 176.300 -0.154 0.000 1.142 38 R CA 2.001 58.050 56.100 -0.084 0.000 0.960 38 R CB -1.355 28.917 30.300 -0.046 0.000 0.858 38 R HN 0.366 nan 8.270 nan 0.000 0.439 39 V N 0.964 120.759 119.914 -0.197 0.000 2.358 39 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 39 V C 2.694 178.613 176.094 -0.291 0.000 1.047 39 V CA 2.221 64.332 62.300 -0.314 0.000 1.035 39 V CB -0.511 30.953 31.823 -0.598 0.000 0.658 39 V HN 0.656 nan 8.190 nan 0.000 0.452 40 Q N -0.341 119.322 119.800 -0.228 0.000 2.046 40 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 40 Q C 2.454 178.305 176.000 -0.248 0.000 0.975 40 Q CA 1.679 57.373 55.803 -0.182 0.000 0.836 40 Q CB -0.423 28.252 28.738 -0.105 0.000 0.896 40 Q HN 0.659 nan 8.270 nan 0.000 0.428 41 A N 1.404 124.044 122.820 -0.300 0.000 1.883 41 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 41 A C 2.360 179.374 177.584 -0.949 0.000 1.186 41 A CA 2.332 54.044 52.037 -0.541 0.000 0.624 41 A CB -1.139 17.620 19.000 -0.401 0.000 0.822 41 A HN 0.418 nan 8.150 nan 0.000 0.444 42 R N -0.774 119.383 120.500 -0.572 0.000 2.080 42 R HA -0.055 4.284 4.340 -0.001 0.000 0.236 42 R C 2.288 178.418 176.300 -0.282 0.000 1.137 42 R CA 1.973 57.844 56.100 -0.382 0.000 0.943 42 R CB -1.809 nan 30.300 nan 0.000 0.846 42 R HN 0.431 nan 8.270 nan 0.000 0.431 43 V N 0.560 120.332 119.914 -0.237 0.000 2.343 43 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 43 V C 2.952 178.983 176.094 -0.104 0.000 1.051 43 V CA 1.824 64.044 62.300 -0.134 0.000 1.036 43 V CB -0.742 31.010 31.823 -0.118 0.000 0.654 43 V HN 0.781 nan 8.190 nan 0.000 0.451 44 A N 0.408 123.131 122.820 -0.163 0.000 1.841 44 A HA -0.192 4.127 4.320 -0.001 0.000 0.214 44 A C 2.118 179.707 177.584 0.007 0.000 1.195 44 A CA 2.064 54.048 52.037 -0.088 0.000 0.611 44 A CB -0.731 18.205 19.000 -0.107 0.000 0.835 44 A HN 0.751 nan 8.150 nan 0.000 0.443 45 Y N -1.054 119.240 120.300 -0.011 0.000 2.523 45 Y HA 0.326 4.875 4.550 -0.001 0.000 0.279 45 Y C 1.019 176.915 175.900 -0.007 0.000 1.139 45 Y CA 0.375 58.471 58.100 -0.008 0.000 1.296 45 Y CB -0.377 38.078 38.460 -0.008 0.000 1.045 45 Y HN 0.215 nan 8.280 nan 0.000 0.538 46 E N 1.097 121.487 120.200 0.317 0.000 2.463 46 E HA 0.093 4.442 4.350 -0.001 0.000 0.193 46 E C 0.776 177.431 176.600 0.092 0.000 1.041 46 E CA 0.812 57.321 56.400 0.182 0.000 0.879 46 E CB -0.387 29.406 29.700 0.156 0.000 0.997 46 E HN 0.613 nan 8.360 nan 0.000 0.478 47 E N 0.774 121.020 120.200 0.076 0.000 2.183 47 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 47 E C 0.074 176.692 176.600 0.031 0.000 1.364 47 E CA 0.856 57.281 56.400 0.043 0.000 0.700 47 E CB -2.861 26.864 29.700 0.042 0.000 1.106 47 E HN 0.358 nan 8.360 nan 0.000 0.347 48 I N 0.839 121.420 120.570 0.019 0.000 2.337 48 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 48 I C 1.630 177.754 176.117 0.012 0.000 1.046 48 I CA 0.243 61.553 61.300 0.017 0.000 1.324 48 I CB 1.715 39.719 38.000 0.006 0.000 1.409 48 I HN 0.372 nan 8.210 nan 0.000 0.494 49 T N 2.931 117.498 114.554 0.022 0.000 3.026 49 T HA -0.003 4.347 4.350 -0.001 0.000 0.245 49 T C 0.615 175.328 174.700 0.022 0.000 1.004 49 T CA 0.044 62.155 62.100 0.019 0.000 1.069 49 T CB 0.147 69.028 68.868 0.022 0.000 1.005 49 T HN 0.616 nan 8.240 nan 0.000 0.472 50 D N 1.781 122.205 120.400 0.040 0.000 2.383 50 D HA 0.061 4.701 4.640 -0.001 0.000 0.252 50 D C 1.362 177.675 176.300 0.022 0.000 1.166 50 D CA -0.047 53.991 54.000 0.063 0.000 0.879 50 D CB 0.964 41.831 40.800 0.112 0.000 1.164 50 D HN 0.258 nan 8.370 nan 0.000 0.462 51 L N 3.681 124.863 121.223 -0.068 0.000 2.081 51 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 51 L C 2.023 178.700 176.870 -0.322 0.000 1.080 51 L CA 1.136 55.827 54.840 -0.249 0.000 0.754 51 L CB -0.279 41.512 42.059 -0.447 0.000 0.893 51 L HN 0.507 nan 8.230 nan 0.000 0.433 52 F N -0.468 119.501 119.950 0.032 0.000 2.206 52 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 52 F C 2.766 178.591 175.800 0.041 0.000 1.090 52 F CA 1.010 59.030 58.000 0.033 0.000 1.323 52 F CB -0.878 38.136 39.000 0.023 0.000 1.028 52 F HN -0.119 nan 8.300 nan 0.000 0.492 53 E N -0.007 120.301 120.200 0.179 0.000 2.077 53 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 53 E C 2.486 179.132 176.600 0.077 0.000 0.989 53 E CA 1.194 57.661 56.400 0.111 0.000 0.800 53 E CB -0.913 28.837 29.700 0.084 0.000 0.746 53 E HN 0.271 nan 8.360 nan 0.000 0.452 54 V N 0.682 120.631 119.914 0.058 0.000 2.295 54 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 54 V C 2.562 178.756 176.094 0.167 0.000 1.049 54 V CA 2.108 64.449 62.300 0.068 0.000 1.024 54 V CB -0.779 31.086 31.823 0.070 0.000 0.648 54 V HN 0.447 nan 8.190 nan 0.000 0.447 55 S N 0.130 115.909 115.700 0.132 0.000 2.370 55 S HA -0.214 4.255 4.470 -0.001 0.000 0.226 55 S C 2.102 176.809 174.600 0.178 0.000 1.033 55 S CA 1.719 60.015 58.200 0.159 0.000 1.011 55 S CB -0.355 62.874 63.200 0.048 0.000 0.852 55 S HN 0.619 nan 8.310 nan 0.000 0.457 56 A N 0.316 123.220 122.820 0.141 0.000 1.969 56 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 56 A C 2.325 179.967 177.584 0.096 0.000 1.169 56 A CA 2.081 54.187 52.037 0.116 0.000 0.635 56 A CB -1.353 17.709 19.000 0.103 0.000 0.810 56 A HN 0.608 nan 8.150 nan 0.000 0.445 57 T N -1.273 113.323 114.554 0.070 0.000 2.777 57 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 57 T C 1.692 176.375 174.700 -0.028 0.000 1.040 57 T CA 1.604 63.700 62.100 -0.007 0.000 1.141 57 T CB -0.435 68.382 68.868 -0.085 0.000 0.868 57 T HN 0.534 nan 8.240 nan 0.000 0.444 58 Y N 1.177 121.487 120.300 0.017 0.000 2.128 58 Y HA -0.048 4.501 4.550 -0.001 0.000 0.284 58 Y C 2.368 178.286 175.900 0.030 0.000 1.154 58 Y CA 0.696 58.807 58.100 0.019 0.000 1.149 58 Y CB -0.542 37.920 38.460 0.004 0.000 0.976 58 Y HN 0.100 nan 8.280 nan 0.000 0.505 59 L N -0.734 120.604 121.223 0.192 0.000 1.989 59 L HA -0.259 4.080 4.340 -0.001 0.000 0.211 59 L C 2.212 179.144 176.870 0.103 0.000 1.071 59 L CA 1.737 56.649 54.840 0.120 0.000 0.749 59 L CB -0.677 41.437 42.059 0.093 0.000 0.890 59 L HN 0.135 nan 8.230 nan 0.000 0.431 60 V N 0.096 120.065 119.914 0.091 0.000 2.295 60 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 60 V C 2.777 178.926 176.094 0.092 0.000 1.049 60 V CA 1.766 64.116 62.300 0.084 0.000 1.024 60 V CB -0.943 30.921 31.823 0.067 0.000 0.648 60 V HN 0.581 nan 8.190 nan 0.000 0.447 61 A N -0.440 122.424 122.820 0.074 0.000 1.929 61 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 61 A C 2.372 180.029 177.584 0.121 0.000 1.176 61 A CA 2.214 54.292 52.037 0.068 0.000 0.628 61 A CB -0.768 18.238 19.000 0.009 0.000 0.816 61 A HN 0.517 nan 8.150 nan 0.000 0.444 62 T N 0.209 114.860 114.554 0.162 0.000 2.812 62 T HA 0.081 4.431 4.350 -0.001 0.000 0.264 62 T C 2.243 177.085 174.700 0.237 0.000 1.042 62 T CA 1.278 63.527 62.100 0.248 0.000 1.140 62 T CB -0.381 68.608 68.868 0.202 0.000 0.870 62 T HN 0.547 nan 8.240 nan 0.000 0.445 63 A N 1.998 124.901 122.820 0.137 0.000 1.902 63 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 63 A C 2.400 180.020 177.584 0.061 0.000 1.181 63 A CA 1.280 53.360 52.037 0.071 0.000 0.623 63 A CB -0.424 18.604 19.000 0.046 0.000 0.818 63 A HN 0.404 nan 8.150 nan 0.000 0.443 64 R N -1.076 119.517 120.500 0.154 0.000 2.073 64 R HA -0.030 4.310 4.340 -0.001 0.000 0.229 64 R C 2.406 178.824 176.300 0.198 0.000 1.120 64 R CA 0.955 57.218 56.100 0.272 0.000 0.967 64 R CB -0.579 29.861 30.300 0.233 0.000 0.862 64 R HN 0.504 nan 8.270 nan 0.000 0.436 65 G N -0.372 108.497 108.800 0.115 0.000 2.432 65 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.219 65 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.219 65 G C 0.854 175.662 174.900 -0.153 0.000 1.135 65 G CA 0.767 45.852 45.100 -0.024 0.000 0.767 65 G HN 0.290 nan 8.290 nan 0.000 0.550 66 Y N -0.786 119.523 120.300 0.016 0.000 2.607 66 Y HA 0.381 4.930 4.550 -0.001 0.000 0.276 66 Y C 2.521 178.378 175.900 -0.072 0.000 1.117 66 Y CA -0.358 57.733 58.100 -0.015 0.000 1.273 66 Y CB 0.266 38.715 38.460 -0.018 0.000 1.282 66 Y HN 0.038 nan 8.280 nan 0.000 0.514 67 I N -0.698 119.848 120.570 -0.040 0.000 2.202 67 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 67 I C 0.155 176.067 176.117 -0.342 0.000 1.091 67 I CA 1.172 62.301 61.300 -0.285 0.000 1.368 67 I CB -0.191 37.486 38.000 -0.539 0.000 1.058 67 I HN 0.011 nan 8.210 nan 0.000 0.410 68 F N 3.361 123.343 119.950 0.054 0.000 2.640 68 F HA 0.120 4.647 4.527 -0.001 0.000 0.354 68 F C 1.137 176.947 175.800 0.016 0.000 1.213 68 F CA -0.954 57.066 58.000 0.033 0.000 1.314 68 F CB -1.525 37.489 39.000 0.023 0.000 1.679 68 F HN 0.187 nan 8.300 nan 0.000 0.622 69 N N -0.370 118.400 118.700 0.117 0.000 2.255 69 N HA -0.048 4.692 4.740 -0.001 0.000 0.253 69 N C 0.194 175.749 175.510 0.074 0.000 1.313 69 N CA -0.223 52.867 53.050 0.067 0.000 0.912 69 N CB 0.613 39.131 38.487 0.052 0.000 1.145 69 N HN 0.237 nan 8.380 nan 0.000 0.511 70 D N -0.576 119.848 120.400 0.040 0.000 2.234 70 D HA 0.037 4.676 4.640 -0.001 0.000 0.205 70 D C 1.851 178.172 176.300 0.036 0.000 0.962 70 D CA 1.025 55.046 54.000 0.034 0.000 0.855 70 D CB -0.058 40.750 40.800 0.014 0.000 0.951 70 D HN 0.627 nan 8.370 nan 0.000 0.500 71 A N 0.945 123.785 122.820 0.032 0.000 1.841 71 A HA -0.231 4.089 4.320 -0.001 0.000 0.214 71 A C 2.052 179.678 177.584 0.069 0.000 1.195 71 A CA 1.375 53.423 52.037 0.018 0.000 0.611 71 A CB -0.797 18.193 19.000 -0.017 0.000 0.835 71 A HN 0.211 nan 8.150 nan 0.000 0.443 72 N N -0.017 118.751 118.700 0.113 0.000 2.091 72 N HA -0.229 4.511 4.740 -0.001 0.000 0.193 72 N C 1.655 177.252 175.510 0.145 0.000 1.021 72 N CA 2.126 55.275 53.050 0.165 0.000 0.862 72 N CB -0.208 38.397 38.487 0.197 0.000 1.018 72 N HN 0.466 nan 8.380 nan 0.000 0.429 73 K N 0.085 120.555 120.400 0.118 0.000 2.057 73 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 73 K C 2.539 179.171 176.600 0.054 0.000 1.050 73 K CA 1.880 58.214 56.287 0.078 0.000 0.935 73 K CB -0.197 32.339 32.500 0.060 0.000 0.715 73 K HN 0.240 nan 8.250 nan 0.000 0.439 74 R N 0.415 120.945 120.500 0.050 0.000 2.115 74 R HA -0.033 4.306 4.340 -0.001 0.000 0.226 74 R C 2.255 178.582 176.300 0.046 0.000 1.100 74 R CA 1.968 58.091 56.100 0.037 0.000 0.980 74 R CB -1.679 28.637 30.300 0.026 0.000 0.875 74 R HN 0.244 nan 8.270 nan 0.000 0.445 75 T N 0.616 115.209 114.554 0.066 0.000 2.708 75 T HA -0.050 4.299 4.350 -0.001 0.000 0.266 75 T C 2.435 177.179 174.700 0.074 0.000 1.037 75 T CA 1.635 63.788 62.100 0.087 0.000 1.146 75 T CB -0.536 68.425 68.868 0.155 0.000 0.865 75 T HN 0.658 nan 8.240 nan 0.000 0.435 76 A N 1.239 124.103 122.820 0.072 0.000 1.883 76 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 76 A C 2.267 179.870 177.584 0.033 0.000 1.186 76 A CA 1.527 53.594 52.037 0.050 0.000 0.624 76 A CB -0.849 18.176 19.000 0.041 0.000 0.822 76 A HN 0.411 nan 8.150 nan 0.000 0.444 77 L N 0.141 121.382 121.223 0.030 0.000 2.056 77 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 77 L C 1.731 178.617 176.870 0.026 0.000 1.078 77 L CA 2.144 56.997 54.840 0.022 0.000 0.749 77 L CB -0.703 41.367 42.059 0.020 0.000 0.901 77 L HN 0.310 nan 8.230 nan 0.000 0.433 78 N N -0.484 118.234 118.700 0.030 0.000 2.309 78 N HA -0.141 4.599 4.740 -0.001 0.000 0.182 78 N C 2.029 177.562 175.510 0.039 0.000 1.018 78 N CA 1.338 54.404 53.050 0.028 0.000 0.876 78 N CB -0.357 38.148 38.487 0.029 0.000 0.972 78 N HN 0.622 nan 8.380 nan 0.000 0.434 79 S N 0.332 116.061 115.700 0.049 0.000 2.368 79 S HA 0.033 4.503 4.470 -0.001 0.000 0.224 79 S C 2.150 176.799 174.600 0.082 0.000 1.029 79 S CA 0.925 59.164 58.200 0.064 0.000 0.988 79 S CB -0.401 62.831 63.200 0.054 0.000 0.838 79 S HN 0.284 nan 8.310 nan 0.000 0.462 80 A N 1.700 124.554 122.820 0.056 0.000 1.908 80 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 80 A C 2.225 179.869 177.584 0.100 0.000 1.181 80 A CA 1.614 53.693 52.037 0.070 0.000 0.627 80 A CB -0.830 18.192 19.000 0.037 0.000 0.818 80 A HN 0.478 nan 8.150 nan 0.000 0.445 81 L N -0.800 120.445 121.223 0.036 0.000 2.179 81 L HA 0.043 4.382 4.340 -0.001 0.000 0.208 81 L C 2.325 179.176 176.870 -0.032 0.000 1.096 81 L CA 1.037 55.855 54.840 -0.037 0.000 0.779 81 L CB -0.630 41.392 42.059 -0.062 0.000 0.922 81 L HN 0.406 nan 8.230 nan 0.000 0.443 82 L N -1.903 119.330 121.223 0.018 0.000 2.109 82 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 82 L C 2.477 179.360 176.870 0.022 0.000 1.086 82 L CA 1.224 56.071 54.840 0.012 0.000 0.760 82 L CB -0.285 41.797 42.059 0.038 0.000 0.910 82 L HN 0.277 nan 8.230 nan 0.000 0.437 83 F N 0.636 120.557 119.950 -0.048 0.000 2.126 83 F HA -0.266 4.260 4.527 -0.001 0.000 0.299 83 F C 2.158 177.910 175.800 -0.079 0.000 1.096 83 F CA 1.627 59.592 58.000 -0.059 0.000 1.255 83 F CB -0.213 38.756 39.000 -0.052 0.000 0.997 83 F HN -0.056 nan 8.300 nan 0.000 0.479 84 L N -0.062 121.101 121.223 -0.101 0.000 2.056 84 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 84 L C 2.670 179.384 176.870 -0.260 0.000 1.078 84 L CA 1.385 56.103 54.840 -0.203 0.000 0.749 84 L CB -0.546 41.456 42.059 -0.095 0.000 0.901 84 L HN 0.057 nan 8.230 nan 0.000 0.433 85 R N -0.654 119.727 120.500 -0.198 0.000 2.092 85 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 85 R C 2.303 178.497 176.300 -0.175 0.000 1.119 85 R CA 0.805 56.808 56.100 -0.163 0.000 0.970 85 R CB -0.184 30.047 30.300 -0.115 0.000 0.864 85 R HN 0.206 nan 8.270 nan 0.000 0.440 86 R N 0.520 120.890 120.500 -0.217 0.000 2.241 86 R HA -0.048 4.292 4.340 -0.001 0.000 0.224 86 R C 0.475 176.624 176.300 -0.251 0.000 1.101 86 R CA 1.015 56.992 56.100 -0.206 0.000 0.995 86 R CB -0.357 29.823 30.300 -0.201 0.000 0.870 86 R HN 0.307 nan 8.270 nan 0.000 0.463 87 N N -0.770 117.723 118.700 -0.345 0.000 2.273 87 N HA 0.127 4.867 4.740 -0.001 0.000 0.231 87 N C 0.239 175.633 175.510 -0.194 0.000 1.134 87 N CA 0.480 53.342 53.050 -0.313 0.000 0.856 87 N CB 1.242 39.430 38.487 -0.498 0.000 1.068 87 N HN 0.221 nan 8.380 nan 0.000 0.510 88 G N 0.046 108.754 108.800 -0.154 0.000 2.198 88 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 88 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 88 G C -0.214 174.639 174.900 -0.078 0.000 1.025 88 G CA 0.086 45.127 45.100 -0.098 0.000 0.769 88 G HN 0.201 nan 8.290 nan 0.000 0.507 89 V N 0.782 120.635 119.914 -0.102 0.000 2.427 89 V HA 0.374 4.493 4.120 -0.001 0.000 0.286 89 V C 0.673 176.711 176.094 -0.092 0.000 1.034 89 V CA -0.603 61.654 62.300 -0.071 0.000 0.893 89 V CB 1.721 33.499 31.823 -0.075 0.000 0.982 89 V HN 0.455 nan 8.190 nan 0.000 0.452 90 Q N 3.123 122.907 119.800 -0.027 0.000 2.286 90 Q HA 0.542 4.881 4.340 -0.001 0.000 0.257 90 Q C -0.409 175.549 176.000 -0.069 0.000 0.941 90 Q CA -0.299 55.505 55.803 0.002 0.000 0.912 90 Q CB 1.855 30.650 28.738 0.096 0.000 1.192 90 Q HN 0.737 nan 8.270 nan 0.000 0.410 91 V N -0.360 119.448 119.914 -0.176 0.000 3.074 91 V HA 0.896 5.015 4.120 -0.001 0.000 0.314 91 V C -0.886 175.177 176.094 -0.051 0.000 1.117 91 V CA -0.988 60.968 62.300 -0.574 0.000 1.014 91 V CB 1.570 32.933 31.823 -0.767 0.000 1.057 91 V HN 0.733 nan 8.190 nan 0.000 0.438 92 F N -1.143 118.814 119.950 0.012 0.000 2.719 92 F HA 0.702 5.228 4.527 -0.001 0.000 0.309 92 F C -0.925 174.976 175.800 0.169 0.000 1.138 92 F CA -1.043 57.020 58.000 0.104 0.000 0.943 92 F CB 0.807 39.881 39.000 0.124 0.000 1.304 92 F HN 0.601 nan 8.300 nan 0.000 0.445 93 D N 1.366 121.923 120.400 0.261 0.000 2.424 93 D HA 0.393 5.032 4.640 -0.001 0.000 0.244 93 D C -0.781 175.646 176.300 0.212 0.000 1.134 93 D CA 0.849 54.948 54.000 0.165 0.000 0.881 93 D CB 1.367 42.242 40.800 0.125 0.000 1.191 93 D HN 0.758 nan 8.370 nan 0.000 0.445 94 S N 2.999 118.769 115.700 0.117 0.000 2.547 94 S HA 0.458 4.927 4.470 -0.001 0.000 0.281 94 S C -1.985 172.645 174.600 0.049 0.000 1.118 94 S CA -1.333 56.925 58.200 0.098 0.000 0.947 94 S CB 1.738 64.957 63.200 0.030 0.000 1.053 94 S HN 0.274 nan 8.310 nan 0.000 0.482 95 P HA -0.129 nan 4.420 nan 0.000 0.218 95 P C 0.959 178.264 177.300 0.009 0.000 1.146 95 P CA 1.014 64.129 63.100 0.026 0.000 0.813 95 P CB 0.177 31.891 31.700 0.023 0.000 0.778 96 E N -0.234 119.965 120.200 -0.001 0.000 2.268 96 E HA -0.103 4.247 4.350 -0.001 0.000 0.195 96 E C 2.032 178.620 176.600 -0.019 0.000 0.995 96 E CA 0.412 56.801 56.400 -0.017 0.000 0.836 96 E CB -0.468 29.210 29.700 -0.036 0.000 0.763 96 E HN 0.205 nan 8.360 nan 0.000 0.491 97 L N 0.047 121.264 121.223 -0.010 0.000 2.083 97 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 97 L C 2.598 179.464 176.870 -0.005 0.000 1.083 97 L CA 0.885 55.722 54.840 -0.005 0.000 0.752 97 L CB -0.596 41.471 42.059 0.014 0.000 0.899 97 L HN 0.198 nan 8.230 nan 0.000 0.433 98 A N 0.421 123.240 122.820 -0.001 0.000 1.841 98 A HA -0.266 4.054 4.320 -0.001 0.000 0.216 98 A C 1.987 179.563 177.584 -0.014 0.000 1.199 98 A CA 2.207 54.242 52.037 -0.003 0.000 0.621 98 A CB -0.714 18.287 19.000 0.002 0.000 0.835 98 A HN 0.355 nan 8.150 nan 0.000 0.445 99 D N -0.597 119.794 120.400 -0.016 0.000 2.182 99 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 99 D C 1.827 178.105 176.300 -0.035 0.000 0.986 99 D CA 1.356 55.342 54.000 -0.023 0.000 0.847 99 D CB -0.369 40.419 40.800 -0.018 0.000 0.942 99 D HN 0.357 nan 8.370 nan 0.000 0.467 100 L N 0.671 121.874 121.223 -0.033 0.000 2.131 100 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 100 L C 2.083 178.921 176.870 -0.054 0.000 1.092 100 L CA 1.515 56.331 54.840 -0.041 0.000 0.759 100 L CB -0.523 41.515 42.059 -0.035 0.000 0.903 100 L HN -0.092 nan 8.230 nan 0.000 0.435 101 T N -1.569 112.954 114.554 -0.051 0.000 2.812 101 T HA -0.150 4.200 4.350 -0.001 0.000 0.264 101 T C 1.883 176.507 174.700 -0.126 0.000 1.042 101 T CA 1.524 63.583 62.100 -0.067 0.000 1.140 101 T CB -0.328 68.518 68.868 -0.037 0.000 0.870 101 T HN 0.298 nan 8.240 nan 0.000 0.445 102 V N 1.502 121.346 119.914 -0.116 0.000 2.453 102 V HA 0.073 4.192 4.120 -0.001 0.000 0.247 102 V C 2.463 178.438 176.094 -0.198 0.000 1.048 102 V CA 2.208 64.400 62.300 -0.181 0.000 1.049 102 V CB -1.075 30.696 31.823 -0.086 0.000 0.672 102 V HN 0.517 nan 8.190 nan 0.000 0.457 103 G N -0.447 108.280 108.800 -0.121 0.000 2.422 103 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 103 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 103 G C 1.730 176.558 174.900 -0.120 0.000 1.146 103 G CA 1.075 46.116 45.100 -0.098 0.000 0.769 103 G HN 0.813 nan 8.290 nan 0.000 0.547 104 A N 0.963 123.704 122.820 -0.131 0.000 1.897 104 A HA 0.433 4.753 4.320 -0.001 0.000 0.215 104 A C 2.787 180.264 177.584 -0.178 0.000 1.181 104 A CA 1.881 53.845 52.037 -0.122 0.000 0.620 104 A CB -0.667 18.276 19.000 -0.095 0.000 0.821 104 A HN 0.702 nan 8.150 nan 0.000 0.443 105 A N -0.082 122.552 122.820 -0.310 0.000 1.933 105 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 105 A C 2.302 179.590 177.584 -0.495 0.000 1.175 105 A CA 2.353 54.078 52.037 -0.520 0.000 0.628 105 A CB -1.218 17.153 19.000 -1.048 0.000 0.814 105 A HN 0.740 nan 8.150 nan 0.000 0.444 106 T N -4.402 109.904 114.554 -0.414 0.000 3.100 106 T HA 0.391 4.740 4.350 -0.001 0.000 0.253 106 T C 1.411 176.081 174.700 -0.050 0.000 1.118 106 T CA 1.066 63.076 62.100 -0.150 0.000 1.058 106 T CB 0.064 68.884 68.868 -0.080 0.000 0.953 106 T HN 1.694 nan 8.240 nan 0.000 0.515 107 G N 1.265 110.021 108.800 -0.073 0.000 2.159 107 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.256 107 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.256 107 G C 0.556 175.440 174.900 -0.027 0.000 0.977 107 G CA 0.495 45.573 45.100 -0.035 0.000 0.652 107 G HN 0.541 nan 8.290 nan 0.000 0.531 108 E N -0.407 119.772 120.200 -0.035 0.000 2.150 108 E HA 0.168 4.517 4.350 -0.001 0.000 0.193 108 E C 1.174 177.758 176.600 -0.028 0.000 0.985 108 E CA 0.874 57.259 56.400 -0.025 0.000 0.814 108 E CB 0.021 29.705 29.700 -0.027 0.000 0.752 108 E HN 0.683 nan 8.360 nan 0.000 0.466 109 I N 0.844 121.389 120.570 -0.040 0.000 2.436 109 I HA 0.175 4.344 4.170 -0.001 0.000 0.289 109 I C -0.280 175.815 176.117 -0.037 0.000 1.010 109 I CA -0.955 60.323 61.300 -0.037 0.000 1.098 109 I CB 1.968 39.942 38.000 -0.043 0.000 1.266 109 I HN -0.071 nan 8.210 nan 0.000 0.434 110 S N 4.291 119.974 115.700 -0.028 0.000 2.585 110 S HA 0.072 4.541 4.470 -0.001 0.000 0.273 110 S C 1.098 175.681 174.600 -0.028 0.000 1.339 110 S CA -0.736 57.450 58.200 -0.025 0.000 1.028 110 S CB 1.985 65.174 63.200 -0.018 0.000 0.906 110 S HN 0.576 nan 8.310 nan 0.000 0.528 111 V N 2.141 122.039 119.914 -0.027 0.000 2.380 111 V HA -0.197 3.923 4.120 -0.001 0.000 0.251 111 V C 2.109 178.189 176.094 -0.023 0.000 1.063 111 V CA 2.704 64.986 62.300 -0.029 0.000 1.055 111 V CB -1.023 30.783 31.823 -0.029 0.000 0.657 111 V HN 0.972 nan 8.190 nan 0.000 0.455 112 S N -0.682 115.007 115.700 -0.018 0.000 2.428 112 S HA -0.132 4.337 4.470 -0.001 0.000 0.230 112 S C 2.071 176.662 174.600 -0.015 0.000 1.014 112 S CA 1.551 59.743 58.200 -0.014 0.000 0.957 112 S CB -0.218 62.976 63.200 -0.011 0.000 0.784 112 S HN 0.763 nan 8.310 nan 0.000 0.499 113 S N 0.752 116.441 115.700 -0.018 0.000 2.387 113 S HA -0.031 4.439 4.470 -0.001 0.000 0.226 113 S C 1.872 176.458 174.600 -0.024 0.000 1.026 113 S CA 0.822 59.010 58.200 -0.021 0.000 0.972 113 S CB -0.243 62.944 63.200 -0.022 0.000 0.814 113 S HN 0.296 nan 8.310 nan 0.000 0.477 114 V N 2.305 122.203 119.914 -0.026 0.000 2.261 114 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 114 V C 2.909 178.993 176.094 -0.017 0.000 1.047 114 V CA 1.858 64.142 62.300 -0.026 0.000 1.015 114 V CB -1.437 30.368 31.823 -0.029 0.000 0.642 114 V HN 0.596 nan 8.190 nan 0.000 0.446 115 A N -0.011 122.802 122.820 -0.011 0.000 1.883 115 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 115 A C 1.994 179.578 177.584 -0.001 0.000 1.186 115 A CA 2.226 54.265 52.037 0.002 0.000 0.624 115 A CB -0.839 18.162 19.000 0.002 0.000 0.822 115 A HN 0.547 nan 8.150 nan 0.000 0.444 116 D N -0.620 119.774 120.400 -0.010 0.000 2.149 116 D HA -0.126 4.514 4.640 -0.001 0.000 0.194 116 D C 2.010 178.291 176.300 -0.032 0.000 1.001 116 D CA 1.953 55.944 54.000 -0.015 0.000 0.849 116 D CB -0.717 40.073 40.800 -0.016 0.000 0.939 116 D HN 0.434 nan 8.370 nan 0.000 0.449 117 T N 0.700 115.229 114.554 -0.041 0.000 2.746 117 T HA -0.048 4.302 4.350 -0.001 0.000 0.267 117 T C 2.177 176.809 174.700 -0.114 0.000 1.039 117 T CA 0.510 62.567 62.100 -0.071 0.000 1.142 117 T CB -0.162 68.667 68.868 -0.066 0.000 0.866 117 T HN 0.135 nan 8.240 nan 0.000 0.444 118 L N 0.371 121.554 121.223 -0.066 0.000 2.109 118 L HA 0.036 4.375 4.340 -0.001 0.000 0.207 118 L C 2.851 179.700 176.870 -0.035 0.000 1.086 118 L CA 1.057 55.870 54.840 -0.044 0.000 0.760 118 L CB -0.436 41.683 42.059 0.099 0.000 0.910 118 L HN 0.128 nan 8.230 nan 0.000 0.437 119 R N 0.549 121.047 120.500 -0.003 0.000 2.115 119 R HA -0.155 4.184 4.340 -0.001 0.000 0.226 119 R C 2.462 178.753 176.300 -0.016 0.000 1.100 119 R CA 1.106 57.218 56.100 0.021 0.000 0.980 119 R CB -0.080 30.233 30.300 0.022 0.000 0.875 119 R HN 0.250 nan 8.270 nan 0.000 0.445 120 R N 0.238 120.702 120.500 -0.060 0.000 2.075 120 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 120 R C 1.904 178.140 176.300 -0.107 0.000 1.126 120 R CA 1.013 57.074 56.100 -0.064 0.000 0.963 120 R CB -0.137 30.125 30.300 -0.065 0.000 0.858 120 R HN 0.160 nan 8.270 nan 0.000 0.435 121 L N -0.060 120.998 121.223 -0.275 0.000 2.056 121 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 121 L C 1.346 178.032 176.870 -0.307 0.000 1.078 121 L CA 1.797 56.346 54.840 -0.485 0.000 0.749 121 L CB -0.711 40.623 42.059 -1.208 0.000 0.901 121 L HN 0.286 nan 8.230 nan 0.000 0.433 122 Y N -2.054 118.248 120.300 0.004 0.000 2.471 122 Y HA 0.390 4.939 4.550 -0.001 0.000 0.249 122 Y C 1.543 177.473 175.900 0.049 0.000 1.116 122 Y CA -0.320 57.794 58.100 0.025 0.000 1.240 122 Y CB 0.026 38.442 38.460 -0.073 0.000 1.251 122 Y HN 0.068 nan 8.280 nan 0.000 0.527 123 G N 0.000 108.891 108.800 0.152 0.000 5.446 123 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 123 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 123 G CA 0.000 45.162 45.100 0.103 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925