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 1r1s_1_C DATA FIRST_RESID 54 DATA SEQUENCE DIEFPEWFHE GLSRHQAENL LMGKDIGFFI IRASQSSPGD FSISVRHEDD DATA SEQUENCE VQHFKVMRDT KGNYFLWTEK FPSLNKLVDY YRTTSISKQK QVFLRD 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 54 D HA 0.000 nan 4.640 nan 0.000 0.175 54 D C 0.000 176.209 176.300 -0.152 0.000 2.045 54 D CA 0.000 53.917 54.000 -0.139 0.000 0.868 54 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 55 I N -1.939 118.524 120.570 -0.177 0.000 3.357 55 I HA -0.480 3.671 4.170 -0.031 0.000 0.203 55 I C 0.588 176.481 176.117 -0.373 0.000 0.642 55 I CA 2.142 63.283 61.300 -0.265 0.000 1.222 55 I CB -1.433 36.436 38.000 -0.218 0.000 1.002 55 I HN 0.575 nan 8.210 nan 0.000 0.324 56 E N 3.165 123.201 120.200 -0.273 0.000 2.417 56 E HA 0.180 4.511 4.350 -0.031 0.000 0.261 56 E C -0.451 175.951 176.600 -0.329 0.000 1.000 56 E CA -0.531 55.697 56.400 -0.286 0.000 0.919 56 E CB 0.122 29.720 29.700 -0.169 0.000 0.955 56 E HN 0.447 nan 8.360 nan 0.000 0.455 57 F N 3.219 123.043 119.950 -0.210 0.000 2.553 57 F HA 0.100 4.626 4.527 -0.002 0.000 0.356 57 F C -1.329 174.285 175.800 -0.309 0.000 1.142 57 F CA -1.612 56.193 58.000 -0.324 0.000 1.322 57 F CB -0.014 38.828 39.000 -0.263 0.000 1.126 57 F HN 0.391 nan 8.300 nan 0.000 0.599 58 P HA -0.050 nan 4.420 nan 0.000 0.270 58 P C 0.327 177.369 177.300 -0.430 0.000 1.227 58 P CA -0.106 62.665 63.100 -0.548 0.000 0.788 58 P CB 0.459 31.431 31.700 -1.214 0.000 0.926 59 E N 1.310 121.200 120.200 -0.516 0.000 2.204 59 E HA -0.151 4.180 4.350 -0.031 0.000 0.194 59 E C 0.820 177.380 176.600 -0.067 0.000 0.989 59 E CA 0.902 57.149 56.400 -0.254 0.000 0.824 59 E CB -0.519 29.082 29.700 -0.165 0.000 0.756 59 E HN 0.653 nan 8.360 nan 0.000 0.477 60 W N -0.359 121.034 121.300 0.155 0.000 3.290 60 W HA 0.309 4.942 4.660 -0.045 0.000 0.287 60 W C -0.242 176.511 176.519 0.389 0.000 1.288 60 W CA -0.988 56.473 57.345 0.194 0.000 1.725 60 W CB -0.513 28.796 29.460 -0.252 0.000 1.103 60 W HN -0.136 nan 8.180 nan 0.000 0.670 61 F N 3.902 124.080 119.950 0.381 0.000 2.375 61 F HA 0.279 4.811 4.527 0.007 0.000 0.362 61 F C 0.218 176.099 175.800 0.135 0.000 1.129 61 F CA -0.406 57.757 58.000 0.272 0.000 1.154 61 F CB 0.150 39.177 39.000 0.045 0.000 1.205 61 F HN -0.063 nan 8.300 nan 0.000 0.513 62 H N 6.746 125.729 119.070 -0.145 0.000 2.632 62 H HA 0.093 4.613 4.556 -0.060 0.000 0.258 62 H C 0.904 176.052 175.328 -0.301 0.000 1.278 62 H CA -0.179 55.790 56.048 -0.133 0.000 1.352 62 H CB 0.710 30.454 29.762 -0.030 0.000 1.418 62 H HN 0.750 nan 8.280 nan 0.000 0.513 63 E N 2.101 122.148 120.200 -0.256 0.000 2.097 63 E HA -0.149 4.182 4.350 -0.031 0.000 0.196 63 E C 1.637 178.135 176.600 -0.170 0.000 1.000 63 E CA 1.445 57.660 56.400 -0.308 0.000 0.804 63 E CB -0.103 29.537 29.700 -0.100 0.000 0.740 63 E HN 0.579 nan 8.360 nan 0.000 0.454 64 G N 1.209 109.968 108.800 -0.068 0.000 3.284 64 G HA2 0.210 4.152 3.960 -0.031 0.000 0.236 64 G HA3 0.210 4.152 3.960 -0.031 0.000 0.236 64 G C 0.091 174.965 174.900 -0.042 0.000 1.158 64 G CA -0.491 44.578 45.100 -0.052 0.000 0.774 64 G HN 0.153 nan 8.290 nan 0.000 0.545 65 L N 2.626 123.825 121.223 -0.040 0.000 2.380 65 L HA 0.477 4.798 4.340 -0.031 0.000 0.273 65 L C 0.906 177.743 176.870 -0.055 0.000 1.138 65 L CA -0.451 54.371 54.840 -0.030 0.000 0.832 65 L CB 1.037 43.077 42.059 -0.031 0.000 1.124 65 L HN 0.120 nan 8.230 nan 0.000 0.454 66 S N 4.337 120.016 115.700 -0.035 0.000 2.600 66 S HA 0.197 4.649 4.470 -0.031 0.000 0.265 66 S C 1.210 175.779 174.600 -0.051 0.000 1.325 66 S CA -0.053 58.125 58.200 -0.037 0.000 1.002 66 S CB 0.677 63.882 63.200 0.010 0.000 0.921 66 S HN 0.826 nan 8.310 nan 0.000 0.554 67 R N 0.028 120.476 120.500 -0.087 0.000 2.105 67 R HA -0.224 4.097 4.340 -0.031 0.000 0.239 67 R C 2.159 178.427 176.300 -0.053 0.000 1.135 67 R CA 2.146 58.144 56.100 -0.171 0.000 0.967 67 R CB -0.603 29.534 30.300 -0.271 0.000 0.861 67 R HN 0.966 nan 8.270 nan 0.000 0.442 68 H N -0.420 118.597 119.070 -0.087 0.000 2.431 68 H HA 0.099 4.629 4.556 -0.042 0.000 0.295 68 H C 1.825 177.140 175.328 -0.022 0.000 1.038 68 H CA 1.355 57.376 56.048 -0.046 0.000 1.360 68 H CB 0.223 29.958 29.762 -0.045 0.000 1.433 68 H HN 0.261 nan 8.280 nan 0.000 0.536 69 Q N -0.026 119.761 119.800 -0.022 0.000 2.123 69 Q HA -0.011 4.310 4.340 -0.031 0.000 0.199 69 Q C 2.472 178.414 176.000 -0.098 0.000 0.966 69 Q CA 1.062 56.799 55.803 -0.109 0.000 0.845 69 Q CB -0.026 28.698 28.738 -0.025 0.000 0.907 69 Q HN 0.591 nan 8.270 nan 0.000 0.439 70 A N 1.551 124.342 122.820 -0.047 0.000 1.908 70 A HA -0.271 4.031 4.320 -0.031 0.000 0.218 70 A C 1.836 179.434 177.584 0.025 0.000 1.181 70 A CA 1.659 53.693 52.037 -0.006 0.000 0.627 70 A CB -0.452 18.584 19.000 0.060 0.000 0.818 70 A HN 0.377 nan 8.150 nan 0.000 0.445 71 E N 0.048 120.275 120.200 0.046 0.000 2.038 71 E HA -0.236 4.096 4.350 -0.031 0.000 0.195 71 E C 1.814 178.377 176.600 -0.061 0.000 1.000 71 E CA 1.247 57.654 56.400 0.011 0.000 0.803 71 E CB -0.394 29.328 29.700 0.036 0.000 0.750 71 E HN 0.558 nan 8.360 nan 0.000 0.448 72 N N 1.036 119.641 118.700 -0.158 0.000 2.060 72 N HA -0.193 4.528 4.740 -0.031 0.000 0.195 72 N C 1.879 177.339 175.510 -0.084 0.000 1.028 72 N CA 0.972 53.932 53.050 -0.149 0.000 0.861 72 N CB -0.465 37.886 38.487 -0.227 0.000 1.029 72 N HN 0.121 nan 8.380 nan 0.000 0.428 73 L N 0.700 121.877 121.223 -0.076 0.000 2.005 73 L HA 0.028 4.350 4.340 -0.031 0.000 0.207 73 L C 1.925 178.774 176.870 -0.034 0.000 1.072 73 L CA 1.470 56.278 54.840 -0.054 0.000 0.744 73 L CB -0.722 41.296 42.059 -0.068 0.000 0.895 73 L HN 0.116 nan 8.230 nan 0.000 0.433 74 L N -1.049 120.164 121.223 -0.016 0.000 2.313 74 L HA -0.081 4.240 4.340 -0.031 0.000 0.214 74 L C 2.402 179.280 176.870 0.014 0.000 1.119 74 L CA 0.163 55.014 54.840 0.017 0.000 0.809 74 L CB -0.416 41.676 42.059 0.055 0.000 0.933 74 L HN 0.304 nan 8.230 nan 0.000 0.449 75 M N -0.275 119.324 119.600 -0.003 0.000 2.255 75 M HA -0.165 4.296 4.480 -0.031 0.000 0.259 75 M C 2.046 178.336 176.300 -0.017 0.000 1.071 75 M CA 1.610 56.907 55.300 -0.006 0.000 1.074 75 M CB -1.541 31.050 32.600 -0.015 0.000 1.384 75 M HN 0.310 nan 8.290 nan 0.000 0.415 76 G N -0.015 108.767 108.800 -0.030 0.000 2.985 76 G HA2 -0.008 3.934 3.960 -0.031 0.000 0.209 76 G HA3 -0.008 3.934 3.960 -0.031 0.000 0.209 76 G C 0.796 175.648 174.900 -0.080 0.000 1.165 76 G CA -0.006 45.067 45.100 -0.046 0.000 0.776 76 G HN 0.349 nan 8.290 nan 0.000 0.541 77 K N 0.028 120.379 120.400 -0.083 0.000 2.313 77 K HA 0.380 4.681 4.320 -0.031 0.000 0.235 77 K C -1.245 175.299 176.600 -0.094 0.000 1.035 77 K CA -0.958 55.220 56.287 -0.181 0.000 0.868 77 K CB 1.258 33.646 32.500 -0.187 0.000 1.232 77 K HN -0.159 nan 8.250 nan 0.000 0.459 78 D N 1.063 121.372 120.400 -0.153 0.000 2.354 78 D HA 0.145 4.767 4.640 -0.031 0.000 0.247 78 D C -0.059 176.381 176.300 0.233 0.000 1.138 78 D CA -0.425 53.600 54.000 0.042 0.000 0.958 78 D CB 0.659 41.483 40.800 0.040 0.000 1.144 78 D HN 0.364 nan 8.370 nan 0.000 0.458 79 I N 0.291 120.973 120.570 0.185 0.000 2.906 79 I HA 0.093 4.244 4.170 -0.031 0.000 0.302 79 I C 1.398 177.648 176.117 0.222 0.000 1.220 79 I CA 1.299 62.699 61.300 0.167 0.000 1.441 79 I CB -0.107 37.951 38.000 0.097 0.000 1.336 79 I HN 0.642 nan 8.210 nan 0.000 0.565 80 G N 5.328 114.229 108.800 0.168 0.000 2.268 80 G HA2 -0.300 3.641 3.960 -0.031 0.000 0.240 80 G HA3 -0.300 3.641 3.960 -0.031 0.000 0.240 80 G C 0.328 175.316 174.900 0.146 0.000 1.010 80 G CA -0.037 45.124 45.100 0.101 0.000 0.618 80 G HN 0.570 nan 8.290 nan 0.000 0.516 81 F N 1.565 121.609 119.950 0.157 0.000 2.629 81 F HA 0.474 4.980 4.527 -0.036 0.000 0.369 81 F C 0.877 176.797 175.800 0.200 0.000 1.125 81 F CA 0.941 59.029 58.000 0.147 0.000 1.330 81 F CB 0.100 39.135 39.000 0.058 0.000 1.071 81 F HN 0.385 nan 8.300 nan 0.000 0.595 82 F N 3.112 123.081 119.950 0.033 0.000 2.686 82 F HA 0.782 5.289 4.527 -0.033 0.000 0.311 82 F C -1.690 174.110 175.800 0.000 0.000 1.128 82 F CA -1.931 56.048 58.000 -0.035 0.000 0.946 82 F CB 1.133 40.030 39.000 -0.171 0.000 1.336 82 F HN 0.245 nan 8.300 nan 0.000 0.457 83 I N 1.166 121.801 120.570 0.107 0.000 2.865 83 I HA 0.667 4.819 4.170 -0.031 0.000 0.302 83 I C -1.484 174.775 176.117 0.236 0.000 1.140 83 I CA -2.685 58.671 61.300 0.093 0.000 1.021 83 I CB 1.623 39.569 38.000 -0.091 0.000 1.233 83 I HN 0.723 nan 8.210 nan 0.000 0.427 84 I N 4.929 125.673 120.570 0.291 0.000 2.359 84 I HA 0.576 4.727 4.170 -0.031 0.000 0.294 84 I C 0.130 176.203 176.117 -0.072 0.000 0.987 84 I CA -0.659 60.752 61.300 0.185 0.000 1.225 84 I CB 1.255 39.459 38.000 0.340 0.000 1.366 84 I HN 0.725 nan 8.210 nan 0.000 0.466 85 R N 4.410 124.869 120.500 -0.069 0.000 2.836 85 R HA 0.854 5.175 4.340 -0.031 0.000 0.269 85 R C -1.058 175.104 176.300 -0.230 0.000 1.010 85 R CA -0.962 55.014 56.100 -0.206 0.000 0.930 85 R CB 1.533 31.755 30.300 -0.131 0.000 1.218 85 R HN 0.547 nan 8.270 nan 0.000 0.473 86 A N 1.258 123.802 122.820 -0.460 0.000 2.425 86 A HA 0.251 4.553 4.320 -0.031 0.000 0.249 86 A C 0.269 177.603 177.584 -0.417 0.000 1.084 86 A CA -0.195 51.360 52.037 -0.803 0.000 0.781 86 A CB 0.653 19.160 19.000 -0.822 0.000 1.019 86 A HN 0.689 nan 8.150 nan 0.000 0.490 87 S N 0.401 115.869 115.700 -0.387 0.000 2.549 87 S HA 0.033 4.484 4.470 -0.031 0.000 0.286 87 S C 1.017 175.503 174.600 -0.189 0.000 1.314 87 S CA 0.345 58.417 58.200 -0.214 0.000 1.062 87 S CB 0.632 63.739 63.200 -0.156 0.000 0.865 87 S HN 0.825 nan 8.310 nan 0.000 0.498 88 Q N 3.196 122.906 119.800 -0.151 0.000 2.226 88 Q HA -0.022 4.299 4.340 -0.031 0.000 0.199 88 Q C 1.951 177.888 176.000 -0.105 0.000 0.945 88 Q CA 1.256 56.984 55.803 -0.124 0.000 0.861 88 Q CB -0.258 28.411 28.738 -0.116 0.000 0.953 88 Q HN 0.908 nan 8.270 nan 0.000 0.490 89 S N -1.001 114.635 115.700 -0.106 0.000 2.489 89 S HA 0.110 4.561 4.470 -0.031 0.000 0.228 89 S C 0.520 175.072 174.600 -0.079 0.000 0.995 89 S CA 0.092 58.239 58.200 -0.088 0.000 0.934 89 S CB 0.404 63.551 63.200 -0.087 0.000 0.771 89 S HN 0.094 nan 8.310 nan 0.000 0.522 90 S N 3.316 118.964 115.700 -0.086 0.000 2.539 90 S HA 0.476 4.927 4.470 -0.031 0.000 0.235 90 S C -2.950 171.601 174.600 -0.082 0.000 1.326 90 S CA -1.014 57.143 58.200 -0.072 0.000 1.183 90 S CB 1.478 64.639 63.200 -0.064 0.000 1.073 90 S HN 0.219 nan 8.310 nan 0.000 0.480 91 P HA 0.263 nan 4.420 nan 0.000 0.264 91 P C 1.057 178.317 177.300 -0.066 0.000 1.193 91 P CA 1.004 64.055 63.100 -0.082 0.000 0.763 91 P CB 0.445 32.111 31.700 -0.058 0.000 0.810 92 G N 1.752 110.497 108.800 -0.091 0.000 2.213 92 G HA2 -0.173 3.769 3.960 -0.031 0.000 0.236 92 G HA3 -0.173 3.769 3.960 -0.031 0.000 0.236 92 G C 0.077 174.970 174.900 -0.010 0.000 0.991 92 G CA -0.309 44.769 45.100 -0.036 0.000 0.629 92 G HN 0.490 nan 8.290 nan 0.000 0.517 93 D N -0.202 120.150 120.400 -0.079 0.000 2.340 93 D HA 0.686 5.307 4.640 -0.031 0.000 0.251 93 D C 0.131 176.318 176.300 -0.188 0.000 1.080 93 D CA -0.030 53.967 54.000 -0.006 0.000 0.971 93 D CB 0.746 41.535 40.800 -0.018 0.000 1.137 93 D HN 0.095 nan 8.370 nan 0.000 0.475 94 F N -0.215 119.742 119.950 0.011 0.000 2.507 94 F HA 0.425 4.946 4.527 -0.010 0.000 0.327 94 F C 0.659 176.460 175.800 0.002 0.000 1.068 94 F CA -0.546 57.462 58.000 0.014 0.000 0.965 94 F CB 1.693 40.741 39.000 0.080 0.000 1.192 94 F HN -0.045 nan 8.300 nan 0.000 0.476 95 S N 2.143 117.950 115.700 0.179 0.000 2.538 95 S HA 0.633 5.084 4.470 -0.031 0.000 0.288 95 S C -0.852 173.848 174.600 0.168 0.000 1.108 95 S CA -0.590 57.681 58.200 0.118 0.000 0.971 95 S CB 1.292 64.508 63.200 0.026 0.000 1.041 95 S HN 0.354 nan 8.310 nan 0.000 0.483 96 I N 2.372 123.058 120.570 0.193 0.000 2.377 96 I HA 0.409 4.560 4.170 -0.031 0.000 0.293 96 I C -0.195 176.098 176.117 0.293 0.000 0.987 96 I CA -0.286 61.138 61.300 0.206 0.000 1.185 96 I CB 1.883 39.944 38.000 0.102 0.000 1.341 96 I HN 0.443 nan 8.210 nan 0.000 0.455 97 S N 5.020 120.882 115.700 0.270 0.000 2.473 97 S HA 0.666 5.117 4.470 -0.031 0.000 0.307 97 S C -0.571 174.140 174.600 0.185 0.000 1.094 97 S CA -0.607 57.728 58.200 0.225 0.000 1.070 97 S CB 2.131 65.501 63.200 0.284 0.000 1.019 97 S HN 0.294 nan 8.310 nan 0.000 0.480 98 V N 3.226 123.225 119.914 0.141 0.000 2.577 98 V HA 0.474 4.576 4.120 -0.031 0.000 0.303 98 V C -0.121 176.130 176.094 0.262 0.000 1.042 98 V CA -0.999 61.454 62.300 0.255 0.000 0.872 98 V CB 1.831 33.852 31.823 0.330 0.000 0.998 98 V HN 0.764 nan 8.190 nan 0.000 0.423 99 R N 3.040 123.684 120.500 0.239 0.000 2.449 99 R HA 0.307 4.629 4.340 -0.031 0.000 0.296 99 R C -0.508 175.962 176.300 0.282 0.000 1.047 99 R CA 0.708 56.939 56.100 0.219 0.000 1.018 99 R CB -0.145 30.267 30.300 0.186 0.000 0.962 99 R HN 0.785 nan 8.270 nan 0.000 0.428 100 H N 1.135 120.233 119.070 0.047 0.000 2.960 100 H HA 0.295 4.832 4.556 -0.031 0.000 0.302 100 H C 0.601 175.952 175.328 0.038 0.000 1.515 100 H CA -0.419 55.655 56.048 0.043 0.000 1.431 100 H CB 0.906 30.686 29.762 0.029 0.000 1.890 100 H HN 0.689 nan 8.280 nan 0.000 0.762 101 E N 0.085 120.368 120.200 0.138 0.000 2.035 101 E HA -0.179 4.153 4.350 -0.031 0.000 0.204 101 E C 0.061 176.705 176.600 0.072 0.000 1.025 101 E CA 1.779 58.227 56.400 0.081 0.000 0.835 101 E CB 0.120 29.858 29.700 0.063 0.000 0.764 101 E HN 0.483 nan 8.360 nan 0.000 0.457 102 D N -0.533 119.910 120.400 0.072 0.000 2.469 102 D HA 0.173 4.794 4.640 -0.031 0.000 0.215 102 D C -0.355 175.969 176.300 0.039 0.000 1.154 102 D CA 0.081 54.109 54.000 0.047 0.000 0.832 102 D CB 0.756 41.578 40.800 0.038 0.000 1.008 102 D HN -0.010 nan 8.370 nan 0.000 0.506 103 D N -0.640 119.791 120.400 0.052 0.000 2.665 103 D HA 0.278 4.899 4.640 -0.031 0.000 0.287 103 D C -1.356 174.943 176.300 -0.002 0.000 1.266 103 D CA -0.534 53.473 54.000 0.011 0.000 0.830 103 D CB 2.568 43.355 40.800 -0.021 0.000 1.356 103 D HN -0.341 nan 8.370 nan 0.000 0.437 104 V N 2.185 122.051 119.914 -0.081 0.000 2.487 104 V HA 0.466 4.568 4.120 -0.031 0.000 0.298 104 V C -0.297 175.525 176.094 -0.453 0.000 1.028 104 V CA -0.716 61.479 62.300 -0.175 0.000 0.860 104 V CB 1.580 33.346 31.823 -0.095 0.000 0.991 104 V HN 0.363 nan 8.190 nan 0.000 0.427 105 Q N 3.156 122.571 119.800 -0.642 0.000 2.297 105 Q HA 0.623 4.944 4.340 -0.031 0.000 0.268 105 Q C -1.180 174.294 176.000 -0.877 0.000 1.045 105 Q CA -0.739 54.594 55.803 -0.783 0.000 0.861 105 Q CB 2.683 30.860 28.738 -0.934 0.000 1.344 105 Q HN 0.731 nan 8.270 nan 0.000 0.452 106 H N 0.595 119.408 119.070 -0.428 0.000 2.600 106 H HA 0.514 5.053 4.556 -0.028 0.000 0.357 106 H C -0.970 173.998 175.328 -0.599 0.000 1.106 106 H CA -0.387 55.481 56.048 -0.300 0.000 1.193 106 H CB 1.044 30.699 29.762 -0.178 0.000 1.594 106 H HN 0.386 nan 8.280 nan 0.000 0.526 107 F N 1.194 121.138 119.950 -0.011 0.000 2.518 107 F HA 0.253 4.758 4.527 -0.036 0.000 0.323 107 F C 0.575 176.306 175.800 -0.116 0.000 1.129 107 F CA -0.896 57.027 58.000 -0.128 0.000 0.920 107 F CB 1.890 40.783 39.000 -0.178 0.000 1.160 107 F HN 0.267 nan 8.300 nan 0.000 0.440 108 K N 2.450 122.826 120.400 -0.040 0.000 2.322 108 K HA 0.477 4.778 4.320 -0.031 0.000 0.283 108 K C -0.996 175.556 176.600 -0.081 0.000 1.042 108 K CA -0.306 55.946 56.287 -0.058 0.000 0.958 108 K CB 0.852 33.285 32.500 -0.111 0.000 0.984 108 K HN 0.523 nan 8.250 nan 0.000 0.473 109 V N 6.929 126.835 119.914 -0.013 0.000 2.368 109 V HA 0.148 4.250 4.120 -0.031 0.000 0.266 109 V C 0.262 176.274 176.094 -0.137 0.000 1.045 109 V CA -0.472 61.820 62.300 -0.014 0.000 0.899 109 V CB 0.800 32.705 31.823 0.137 0.000 1.006 109 V HN 0.815 nan 8.190 nan 0.000 0.470 110 M N 5.593 124.955 119.600 -0.398 0.000 2.368 110 M HA 0.680 5.142 4.480 -0.031 0.000 0.311 110 M C -0.160 175.713 176.300 -0.711 0.000 1.168 110 M CA -0.398 54.500 55.300 -0.670 0.000 1.044 110 M CB 1.311 33.188 32.600 -1.207 0.000 1.506 110 M HN 0.413 nan 8.290 nan 0.000 0.475 111 R N 0.925 121.177 120.500 -0.414 0.000 2.680 111 R HA 0.515 4.836 4.340 -0.031 0.000 0.269 111 R C -1.492 174.913 176.300 0.176 0.000 1.026 111 R CA -0.785 55.266 56.100 -0.082 0.000 0.889 111 R CB 1.654 31.866 30.300 -0.148 0.000 1.241 111 R HN 0.805 nan 8.270 nan 0.000 0.463 112 D N -1.384 119.137 120.400 0.200 0.000 2.423 112 D HA 0.294 4.915 4.640 -0.031 0.000 0.235 112 D C 0.284 176.612 176.300 0.047 0.000 1.011 112 D CA -0.589 53.501 54.000 0.150 0.000 0.963 112 D CB 0.853 41.728 40.800 0.125 0.000 1.349 112 D HN 0.272 nan 8.370 nan 0.000 0.508 113 T N -0.208 114.365 114.554 0.032 0.000 2.803 113 T HA -0.120 4.211 4.350 -0.031 0.000 0.269 113 T C 1.430 176.135 174.700 0.008 0.000 1.052 113 T CA 1.134 63.243 62.100 0.015 0.000 1.136 113 T CB -0.149 68.727 68.868 0.013 0.000 0.864 113 T HN 0.404 nan 8.240 nan 0.000 0.467 114 K N 0.132 120.535 120.400 0.006 0.000 2.362 114 K HA 0.041 4.342 4.320 -0.031 0.000 0.200 114 K C 1.662 178.265 176.600 0.005 0.000 1.046 114 K CA 0.693 56.982 56.287 0.004 0.000 0.952 114 K CB -0.084 32.414 32.500 -0.003 0.000 0.753 114 K HN 0.478 nan 8.250 nan 0.000 0.466 115 G N 1.456 110.249 108.800 -0.012 0.000 2.159 115 G HA2 -0.197 3.745 3.960 -0.031 0.000 0.227 115 G HA3 -0.197 3.745 3.960 -0.031 0.000 0.227 115 G C -0.217 174.624 174.900 -0.099 0.000 0.986 115 G CA -0.337 44.722 45.100 -0.067 0.000 0.651 115 G HN 0.222 nan 8.290 nan 0.000 0.523 116 N N 0.006 118.710 118.700 0.007 0.000 2.345 116 N HA 0.184 4.906 4.740 -0.031 0.000 0.243 116 N C -0.257 175.302 175.510 0.083 0.000 1.246 116 N CA 0.674 53.788 53.050 0.107 0.000 0.863 116 N CB 0.197 38.737 38.487 0.089 0.000 1.096 116 N HN 0.331 nan 8.380 nan 0.000 0.446 117 Y N 1.201 121.673 120.300 0.286 0.000 2.328 117 Y HA 0.398 4.927 4.550 -0.035 0.000 0.337 117 Y C 0.148 176.342 175.900 0.490 0.000 1.008 117 Y CA -0.826 57.454 58.100 0.300 0.000 1.129 117 Y CB 0.651 39.255 38.460 0.240 0.000 1.185 117 Y HN 0.352 nan 8.280 nan 0.000 0.476 118 F N -0.201 119.895 119.950 0.242 0.000 2.643 118 F HA 0.625 5.136 4.527 -0.026 0.000 0.314 118 F C -0.930 174.975 175.800 0.175 0.000 1.096 118 F CA -1.492 56.656 58.000 0.246 0.000 0.953 118 F CB 0.880 39.949 39.000 0.115 0.000 1.345 118 F HN 0.270 nan 8.300 nan 0.000 0.468 119 L N -0.992 120.405 121.223 0.289 0.000 2.500 119 L HA 0.304 4.625 4.340 -0.031 0.000 0.219 119 L C 0.349 177.142 176.870 -0.129 0.000 1.057 119 L CA 0.585 55.356 54.840 -0.116 0.000 0.854 119 L CB 0.259 42.127 42.059 -0.318 0.000 1.078 119 L HN 0.799 nan 8.230 nan 0.000 0.480 120 W N -1.981 119.529 121.300 0.350 0.000 4.487 120 W HA 0.153 4.797 4.660 -0.027 0.000 0.172 120 W C 1.860 178.556 176.519 0.295 0.000 3.466 120 W CA 0.125 57.641 57.345 0.285 0.000 1.158 120 W CB 0.210 29.810 29.460 0.233 0.000 2.109 120 W HN -0.450 nan 8.180 nan 0.000 0.357 121 T N -0.543 114.284 114.554 0.456 0.000 3.151 121 T HA 0.085 4.416 4.350 -0.031 0.000 0.239 121 T C -0.208 174.490 174.700 -0.004 0.000 0.979 121 T CA 0.156 62.363 62.100 0.180 0.000 1.194 121 T CB -0.317 68.633 68.868 0.137 0.000 0.982 121 T HN -0.223 nan 8.240 nan 0.000 0.428 122 E N 2.624 122.811 120.200 -0.023 0.000 2.480 122 E HA 0.098 4.430 4.350 -0.031 0.000 0.258 122 E C -0.432 175.853 176.600 -0.526 0.000 0.984 122 E CA 0.669 56.873 56.400 -0.327 0.000 0.930 122 E CB 0.318 29.738 29.700 -0.466 0.000 0.936 122 E HN 0.227 nan 8.360 nan 0.000 0.466 123 K N 3.021 122.970 120.400 -0.752 0.000 2.156 123 K HA 0.506 4.807 4.320 -0.031 0.000 0.250 123 K C -0.866 175.043 176.600 -1.151 0.000 0.955 123 K CA -0.701 55.221 56.287 -0.608 0.000 0.855 123 K CB 1.072 33.345 32.500 -0.378 0.000 1.101 123 K HN 0.329 nan 8.250 nan 0.000 0.434 124 F N 1.154 121.166 119.950 0.102 0.000 2.588 124 F HA 0.271 4.780 4.527 -0.031 0.000 0.310 124 F C -1.673 174.247 175.800 0.199 0.000 1.082 124 F CA -2.097 55.961 58.000 0.097 0.000 0.929 124 F CB 1.702 40.748 39.000 0.077 0.000 1.254 124 F HN 0.374 nan 8.300 nan 0.000 0.455 125 P HA 0.008 nan 4.420 nan 0.000 0.236 125 P C -0.092 177.401 177.300 0.322 0.000 1.177 125 P CA 0.680 63.943 63.100 0.272 0.000 0.773 125 P CB 0.628 32.420 31.700 0.154 0.000 0.878 126 S N -1.948 113.877 115.700 0.209 0.000 2.618 126 S HA 0.321 4.773 4.470 -0.031 0.000 0.277 126 S C 0.681 175.000 174.600 -0.469 0.000 1.138 126 S CA -0.885 57.228 58.200 -0.147 0.000 0.844 126 S CB 1.067 64.224 63.200 -0.071 0.000 1.127 126 S HN -0.137 nan 8.310 nan 0.000 0.474 127 L N 1.052 121.704 121.223 -0.952 0.000 2.046 127 L HA -0.112 4.209 4.340 -0.031 0.000 0.208 127 L C 2.162 178.927 176.870 -0.174 0.000 1.077 127 L CA 1.716 56.197 54.840 -0.597 0.000 0.747 127 L CB -0.786 40.999 42.059 -0.455 0.000 0.896 127 L HN 0.841 nan 8.230 nan 0.000 0.432 128 N N -0.015 118.637 118.700 -0.081 0.000 2.149 128 N HA -0.212 4.510 4.740 -0.031 0.000 0.188 128 N C 1.699 177.195 175.510 -0.023 0.000 1.019 128 N CA 1.406 54.486 53.050 0.050 0.000 0.857 128 N CB 0.085 38.608 38.487 0.059 0.000 0.997 128 N HN 0.227 nan 8.380 nan 0.000 0.426 129 K N -0.001 120.353 120.400 -0.077 0.000 2.167 129 K HA 0.008 4.309 4.320 -0.031 0.000 0.203 129 K C 1.895 178.214 176.600 -0.468 0.000 1.052 129 K CA 0.277 56.499 56.287 -0.109 0.000 0.956 129 K CB -0.071 32.457 32.500 0.048 0.000 0.735 129 K HN 0.183 nan 8.250 nan 0.000 0.451 130 L N 1.063 121.958 121.223 -0.545 0.000 1.971 130 L HA -0.267 4.055 4.340 -0.031 0.000 0.215 130 L C 2.088 178.734 176.870 -0.373 0.000 1.072 130 L CA 1.419 55.808 54.840 -0.752 0.000 0.758 130 L CB -0.352 41.593 42.059 -0.190 0.000 0.889 130 L HN -0.054 nan 8.230 nan 0.000 0.433 131 V N 0.384 120.167 119.914 -0.218 0.000 2.231 131 V HA -0.405 3.697 4.120 -0.031 0.000 0.250 131 V C 2.221 178.199 176.094 -0.193 0.000 1.058 131 V CA 2.385 64.537 62.300 -0.247 0.000 1.022 131 V CB -0.800 30.918 31.823 -0.176 0.000 0.640 131 V HN 0.565 nan 8.190 nan 0.000 0.445 132 D N -1.648 118.675 120.400 -0.128 0.000 2.178 132 D HA -0.183 4.439 4.640 -0.031 0.000 0.201 132 D C 1.875 178.116 176.300 -0.099 0.000 0.980 132 D CA 1.379 55.332 54.000 -0.079 0.000 0.842 132 D CB -0.303 40.480 40.800 -0.027 0.000 0.948 132 D HN 0.659 nan 8.370 nan 0.000 0.472 133 Y N -0.051 120.027 120.300 -0.370 0.000 2.242 133 Y HA -0.219 4.312 4.550 -0.032 0.000 0.291 133 Y C 1.400 177.047 175.900 -0.421 0.000 1.137 133 Y CA 1.407 59.263 58.100 -0.407 0.000 1.181 133 Y CB -0.305 37.798 38.460 -0.595 0.000 0.989 133 Y HN 0.002 nan 8.280 nan 0.000 0.527 134 Y N -0.093 120.197 120.300 -0.016 0.000 2.471 134 Y HA 0.095 4.627 4.550 -0.030 0.000 0.286 134 Y C 1.983 177.808 175.900 -0.125 0.000 1.188 134 Y CA -0.100 57.944 58.100 -0.094 0.000 1.286 134 Y CB -0.029 38.343 38.460 -0.148 0.000 1.072 134 Y HN 0.009 nan 8.280 nan 0.000 0.517 135 R N -0.599 119.868 120.500 -0.054 0.000 2.148 135 R HA -0.063 4.259 4.340 -0.031 0.000 0.223 135 R C 1.412 177.697 176.300 -0.024 0.000 1.088 135 R CA 1.797 57.873 56.100 -0.040 0.000 0.985 135 R CB -0.112 30.140 30.300 -0.080 0.000 0.880 135 R HN 0.287 nan 8.270 nan 0.000 0.451 136 T N -4.276 110.230 114.554 -0.079 0.000 3.043 136 T HA 0.179 4.510 4.350 -0.031 0.000 0.272 136 T C 0.447 175.159 174.700 0.020 0.000 0.990 136 T CA -0.300 61.715 62.100 -0.142 0.000 0.897 136 T CB 0.961 69.699 68.868 -0.217 0.000 1.111 136 T HN -0.173 nan 8.240 nan 0.000 0.529 137 T N 2.287 116.813 114.554 -0.047 0.000 2.829 137 T HA 0.563 4.895 4.350 -0.031 0.000 0.280 137 T C -0.230 174.509 174.700 0.065 0.000 0.999 137 T CA -0.409 61.660 62.100 -0.053 0.000 0.983 137 T CB 1.821 70.345 68.868 -0.574 0.000 0.968 137 T HN 0.208 nan 8.240 nan 0.000 0.446 138 S N 2.205 117.774 115.700 -0.218 0.000 2.546 138 S HA 0.110 4.561 4.470 -0.031 0.000 0.290 138 S C 1.409 175.920 174.600 -0.148 0.000 1.290 138 S CA -0.447 57.422 58.200 -0.552 0.000 1.069 138 S CB -0.186 62.594 63.200 -0.700 0.000 0.846 138 S HN 0.682 nan 8.310 nan 0.000 0.495 139 I N 4.457 124.876 120.570 -0.251 0.000 2.439 139 I HA 0.005 4.156 4.170 -0.031 0.000 0.251 139 I C 0.974 176.999 176.117 -0.153 0.000 1.139 139 I CA 0.666 61.742 61.300 -0.372 0.000 1.438 139 I CB 0.036 37.626 38.000 -0.684 0.000 1.085 139 I HN 0.650 nan 8.210 nan 0.000 0.427 140 S N -0.014 115.630 115.700 -0.094 0.000 2.509 140 S HA 0.262 4.714 4.470 -0.031 0.000 0.297 140 S C 0.675 175.218 174.600 -0.095 0.000 1.118 140 S CA -0.785 57.518 58.200 0.172 0.000 1.074 140 S CB 1.361 64.758 63.200 0.328 0.000 1.038 140 S HN 0.053 nan 8.310 nan 0.000 0.498 141 K N 2.782 123.084 120.400 -0.163 0.000 2.400 141 K HA 0.155 4.456 4.320 -0.031 0.000 0.194 141 K C 1.391 177.911 176.600 -0.132 0.000 1.033 141 K CA 0.785 56.884 56.287 -0.313 0.000 1.021 141 K CB -0.034 32.095 32.500 -0.617 0.000 0.808 141 K HN 0.711 nan 8.250 nan 0.000 0.505 142 Q N -0.100 119.684 119.800 -0.027 0.000 2.387 142 Q HA 0.078 4.399 4.340 -0.031 0.000 0.212 142 Q C -0.067 175.931 176.000 -0.002 0.000 0.925 142 Q CA 0.765 56.572 55.803 0.007 0.000 0.901 142 Q CB 0.593 29.369 28.738 0.063 0.000 1.020 142 Q HN -0.097 nan 8.270 nan 0.000 0.545 143 K N 0.102 120.502 120.400 -0.001 0.000 2.400 143 K HA 0.263 4.565 4.320 -0.031 0.000 0.246 143 K C -1.218 175.296 176.600 -0.143 0.000 0.995 143 K CA -0.625 55.635 56.287 -0.044 0.000 0.840 143 K CB 1.568 34.068 32.500 0.001 0.000 1.293 143 K HN -0.199 nan 8.250 nan 0.000 0.445 144 Q N 1.436 121.138 119.800 -0.164 0.000 2.402 144 Q HA 0.335 4.656 4.340 -0.031 0.000 0.238 144 Q C -1.344 174.441 176.000 -0.358 0.000 1.126 144 Q CA -0.230 55.398 55.803 -0.291 0.000 0.904 144 Q CB 0.204 28.861 28.738 -0.135 0.000 1.357 144 Q HN 0.321 nan 8.270 nan 0.000 0.491 145 V N 5.314 124.918 119.914 -0.518 0.000 2.540 145 V HA 0.541 4.642 4.120 -0.031 0.000 0.302 145 V C -0.846 174.895 176.094 -0.588 0.000 1.035 145 V CA -0.702 61.313 62.300 -0.474 0.000 0.873 145 V CB 1.228 32.735 31.823 -0.528 0.000 0.992 145 V HN 0.577 nan 8.190 nan 0.000 0.428 146 F N 3.602 123.472 119.950 -0.133 0.000 2.520 146 F HA 0.590 5.098 4.527 -0.032 0.000 0.322 146 F C 0.135 175.837 175.800 -0.162 0.000 1.103 146 F CA -0.732 57.189 58.000 -0.132 0.000 0.926 146 F CB 1.594 40.529 39.000 -0.108 0.000 1.154 146 F HN 0.192 nan 8.300 nan 0.000 0.453 147 L N 3.974 125.175 121.223 -0.037 0.000 2.426 147 L HA 0.458 4.779 4.340 -0.031 0.000 0.271 147 L C 0.048 176.857 176.870 -0.102 0.000 1.169 147 L CA -0.095 54.604 54.840 -0.235 0.000 0.836 147 L CB 0.767 42.424 42.059 -0.669 0.000 1.112 147 L HN 0.649 nan 8.230 nan 0.000 0.465 148 R N 1.339 121.783 120.500 -0.094 0.000 2.725 148 R HA 0.413 4.734 4.340 -0.031 0.000 0.277 148 R C -1.556 174.440 176.300 -0.507 0.000 0.987 148 R CA -0.786 55.150 56.100 -0.273 0.000 0.901 148 R CB 2.323 32.332 30.300 -0.485 0.000 1.207 148 R HN 0.711 nan 8.270 nan 0.000 0.463 149 D N 0.000 120.231 120.400 -0.282 0.000 6.856 149 D HA 0.000 4.621 4.640 -0.031 0.000 0.175 149 D CA 0.000 53.902 54.000 -0.163 0.000 0.868 149 D CB 0.000 40.928 40.800 0.213 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683