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 3b4s_1_D DATA FIRST_RESID 64 DATA SEQUENCE GRIFKXFIEH LEFEKGLDAF SQSWIKALED SEFLAILRLL FHHIVTSESA DATA SEQUENCE HEFAANGIDR LYKXVESQFG SGGDKELEWL IGRSLIQXSK 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G C 0.000 174.966 174.900 0.110 0.000 0.946 64 G CA 0.000 45.133 45.100 0.054 0.000 0.502 65 R N 0.009 120.562 120.500 0.089 0.000 2.100 65 R HA 0.304 4.644 4.340 -0.000 0.000 0.220 65 R C 2.647 179.018 176.300 0.117 0.000 1.091 65 R CA 0.910 57.068 56.100 0.095 0.000 0.986 65 R CB -0.338 29.999 30.300 0.061 0.000 0.888 65 R HN 0.484 nan 8.270 nan 0.000 0.444 66 I N 0.457 121.091 120.570 0.105 0.000 2.113 66 I HA -0.381 3.789 4.170 -0.000 0.000 0.242 66 I C 2.109 178.322 176.117 0.160 0.000 1.057 66 I CA 1.739 63.102 61.300 0.105 0.000 1.314 66 I CB -0.366 37.674 38.000 0.066 0.000 1.022 66 I HN 0.216 nan 8.210 nan 0.000 0.408 67 F N 1.748 121.730 119.950 0.053 0.000 2.095 67 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 67 F C 1.789 177.693 175.800 0.173 0.000 1.104 67 F CA 1.374 59.428 58.000 0.090 0.000 1.232 67 F CB -0.123 38.898 39.000 0.035 0.000 0.987 67 F HN -0.136 nan 8.300 nan 0.000 0.475 71 I N 2.348 122.917 120.570 -0.003 0.000 2.248 71 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 71 I C 1.726 177.894 176.117 0.085 0.000 1.107 71 I CA 1.891 63.222 61.300 0.052 0.000 1.373 71 I CB -1.307 36.691 38.000 -0.004 0.000 1.055 71 I HN 0.427 nan 8.210 nan 0.000 0.418 72 E N -0.789 119.433 120.200 0.038 0.000 2.478 72 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 72 E C 1.739 178.253 176.600 -0.143 0.000 1.046 72 E CA 0.415 56.798 56.400 -0.027 0.000 0.870 72 E CB -0.143 29.515 29.700 -0.071 0.000 0.818 72 E HN 0.619 nan 8.360 nan 0.000 0.527 73 H N -0.164 118.768 119.070 -0.229 0.000 2.448 73 H HA 0.122 4.678 4.556 -0.000 0.000 0.292 73 H C 0.475 175.588 175.328 -0.359 0.000 1.035 73 H CA 0.437 56.260 56.048 -0.376 0.000 1.349 73 H CB 0.283 29.628 29.762 -0.695 0.000 1.425 73 H HN -0.022 nan 8.280 nan 0.000 0.539 74 L N 1.024 122.150 121.223 -0.162 0.000 2.350 74 L HA 0.207 4.547 4.340 -0.000 0.000 0.275 74 L C 0.126 176.968 176.870 -0.045 0.000 1.099 74 L CA -0.633 54.088 54.840 -0.198 0.000 0.808 74 L CB 1.068 42.996 42.059 -0.218 0.000 1.149 74 L HN 0.101 nan 8.230 nan 0.000 0.442 75 E N 1.537 121.715 120.200 -0.036 0.000 2.028 75 E HA 0.192 4.542 4.350 -0.000 0.000 0.266 75 E C -0.091 176.587 176.600 0.130 0.000 0.962 75 E CA -0.109 56.336 56.400 0.074 0.000 0.784 75 E CB 0.311 30.037 29.700 0.043 0.000 1.114 75 E HN 0.346 nan 8.360 nan 0.000 0.414 76 F N 2.145 122.216 119.950 0.201 0.000 2.661 76 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 76 F C 1.121 176.939 175.800 0.030 0.000 1.137 76 F CA 0.606 58.662 58.000 0.093 0.000 1.454 76 F CB 0.482 39.518 39.000 0.060 0.000 1.103 76 F HN 0.472 nan 8.300 nan 0.000 0.577 77 E N -0.276 120.039 120.200 0.192 0.000 2.734 77 E HA 0.104 4.454 4.350 -0.000 0.000 0.211 77 E C 0.259 176.906 176.600 0.079 0.000 0.991 77 E CA 0.018 56.491 56.400 0.121 0.000 1.065 77 E CB 0.316 30.081 29.700 0.108 0.000 1.047 77 E HN 0.089 nan 8.360 nan 0.000 0.470 78 K N 0.413 120.858 120.400 0.075 0.000 2.826 78 K HA 0.298 4.618 4.320 -0.000 0.000 0.206 78 K C 0.231 176.861 176.600 0.052 0.000 1.116 78 K CA -0.006 56.314 56.287 0.054 0.000 1.045 78 K CB 1.337 33.865 32.500 0.047 0.000 0.758 78 K HN 0.244 nan 8.250 nan 0.000 0.465 79 G N 1.400 110.230 108.800 0.050 0.000 2.758 79 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 79 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 79 G C 0.429 175.365 174.900 0.060 0.000 1.389 79 G CA -0.678 44.446 45.100 0.039 0.000 0.845 79 G HN 0.005 nan 8.290 nan 0.000 0.572 80 L N 0.791 122.043 121.223 0.048 0.000 1.997 80 L HA -0.153 4.187 4.340 -0.000 0.000 0.227 80 L C 2.725 179.672 176.870 0.127 0.000 1.087 80 L CA 3.057 57.950 54.840 0.088 0.000 0.797 80 L CB -1.103 40.989 42.059 0.056 0.000 0.902 80 L HN 0.776 nan 8.230 nan 0.000 0.441 81 D N -1.004 119.441 120.400 0.075 0.000 2.133 81 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 81 D C 2.119 178.456 176.300 0.061 0.000 0.997 81 D CA 1.571 55.605 54.000 0.057 0.000 0.840 81 D CB -0.087 40.733 40.800 0.033 0.000 0.947 81 D HN 0.427 nan 8.370 nan 0.000 0.452 82 A N -0.304 122.560 122.820 0.073 0.000 1.969 82 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 82 A C 2.050 179.687 177.584 0.088 0.000 1.169 82 A CA 0.786 52.860 52.037 0.061 0.000 0.635 82 A CB -0.748 18.288 19.000 0.060 0.000 0.810 82 A HN 0.272 nan 8.150 nan 0.000 0.445 83 F N 1.267 121.185 119.950 -0.054 0.000 2.128 83 F HA -0.092 4.435 4.527 -0.000 0.000 0.295 83 F C 2.496 178.279 175.800 -0.029 0.000 1.100 83 F CA 1.637 59.584 58.000 -0.089 0.000 1.260 83 F CB -0.492 38.434 39.000 -0.123 0.000 1.009 83 F HN 0.195 nan 8.300 nan 0.000 0.476 84 S N 0.548 116.253 115.700 0.008 0.000 2.381 84 S HA -0.327 4.143 4.470 -0.000 0.000 0.230 84 S C 1.865 176.412 174.600 -0.089 0.000 1.052 84 S CA 1.693 59.843 58.200 -0.083 0.000 1.068 84 S CB -0.530 62.663 63.200 -0.011 0.000 0.918 84 S HN 0.468 nan 8.310 nan 0.000 0.448 85 Q N 1.260 121.025 119.800 -0.058 0.000 2.020 85 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 85 Q C 2.627 178.567 176.000 -0.101 0.000 0.982 85 Q CA 1.695 57.462 55.803 -0.060 0.000 0.838 85 Q CB -1.164 27.550 28.738 -0.040 0.000 0.899 85 Q HN 0.636 nan 8.270 nan 0.000 0.423 86 S N 0.805 116.420 115.700 -0.143 0.000 2.359 86 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 86 S C 1.501 175.943 174.600 -0.262 0.000 1.038 86 S CA 1.344 59.416 58.200 -0.213 0.000 1.051 86 S CB -0.728 62.319 63.200 -0.256 0.000 0.944 86 S HN 0.509 nan 8.310 nan 0.000 0.433 87 W N 2.285 123.293 121.300 -0.487 0.000 2.355 87 W HA -0.018 4.642 4.660 -0.000 0.000 0.309 87 W C 2.001 178.343 176.519 -0.295 0.000 1.206 87 W CA 0.939 58.019 57.345 -0.441 0.000 1.284 87 W CB -0.640 28.548 29.460 -0.453 0.000 1.145 87 W HN 0.265 nan 8.180 nan 0.000 0.502 88 I N 0.649 121.271 120.570 0.086 0.000 2.286 88 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 88 I C 2.404 178.495 176.117 -0.043 0.000 1.115 88 I CA 1.540 62.870 61.300 0.051 0.000 1.392 88 I CB -0.550 37.461 38.000 0.018 0.000 1.065 88 I HN -0.159 nan 8.210 nan 0.000 0.418 89 K N 0.915 121.247 120.400 -0.114 0.000 2.097 89 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 89 K C 2.127 178.586 176.600 -0.234 0.000 1.049 89 K CA 1.397 57.597 56.287 -0.144 0.000 0.933 89 K CB -0.162 32.250 32.500 -0.147 0.000 0.717 89 K HN 0.309 nan 8.250 nan 0.000 0.442 90 A N 0.513 123.066 122.820 -0.444 0.000 1.930 90 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 90 A C 1.952 179.183 177.584 -0.589 0.000 1.175 90 A CA 1.029 52.527 52.037 -0.897 0.000 0.627 90 A CB -0.554 17.255 19.000 -1.985 0.000 0.815 90 A HN 0.275 nan 8.150 nan 0.000 0.443 91 L N -0.544 120.549 121.223 -0.217 0.000 2.353 91 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 91 L C 2.162 179.063 176.870 0.052 0.000 1.133 91 L CA 1.197 56.096 54.840 0.098 0.000 0.798 91 L CB -0.413 41.756 42.059 0.183 0.000 0.922 91 L HN 0.535 nan 8.230 nan 0.000 0.445 92 E N -0.737 119.450 120.200 -0.022 0.000 2.371 92 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 92 E C 0.425 177.025 176.600 -0.001 0.000 1.012 92 E CA -0.033 56.363 56.400 -0.007 0.000 0.860 92 E CB 0.186 29.870 29.700 -0.026 0.000 0.811 92 E HN 0.265 nan 8.360 nan 0.000 0.502 93 D N -0.010 120.383 120.400 -0.012 0.000 2.325 93 D HA 0.009 4.649 4.640 -0.000 0.000 0.251 93 D C 0.772 177.114 176.300 0.069 0.000 1.196 93 D CA 0.105 54.118 54.000 0.023 0.000 0.866 93 D CB 1.541 42.351 40.800 0.018 0.000 1.101 93 D HN -0.217 nan 8.370 nan 0.000 0.476 94 S N 3.127 118.857 115.700 0.049 0.000 2.399 94 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 94 S C 1.414 176.041 174.600 0.045 0.000 1.022 94 S CA 0.938 59.165 58.200 0.045 0.000 0.983 94 S CB -0.087 63.131 63.200 0.030 0.000 0.803 94 S HN 0.511 nan 8.310 nan 0.000 0.480 95 E N 0.136 120.371 120.200 0.058 0.000 2.274 95 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 95 E C 1.482 178.111 176.600 0.049 0.000 0.996 95 E CA 0.382 56.812 56.400 0.050 0.000 0.840 95 E CB -0.423 29.315 29.700 0.062 0.000 0.772 95 E HN 0.678 nan 8.360 nan 0.000 0.491 96 F N 0.984 120.859 119.950 -0.125 0.000 2.163 96 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 96 F C 1.963 177.644 175.800 -0.199 0.000 1.094 96 F CA 0.608 58.441 58.000 -0.278 0.000 1.290 96 F CB -0.125 38.603 39.000 -0.454 0.000 1.017 96 F HN -0.018 nan 8.300 nan 0.000 0.483 97 L N 0.768 121.961 121.223 -0.051 0.000 2.042 97 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 97 L C 2.657 179.430 176.870 -0.162 0.000 1.076 97 L CA 1.947 56.722 54.840 -0.109 0.000 0.749 97 L CB -1.755 40.310 42.059 0.011 0.000 0.893 97 L HN 0.237 nan 8.230 nan 0.000 0.432 98 A N -0.353 122.406 122.820 -0.102 0.000 1.903 98 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 98 A C 2.283 179.775 177.584 -0.154 0.000 1.191 98 A CA 2.294 54.277 52.037 -0.090 0.000 0.638 98 A CB -0.782 18.191 19.000 -0.045 0.000 0.823 98 A HN 0.472 nan 8.150 nan 0.000 0.451 99 I N -0.894 119.545 120.570 -0.219 0.000 2.353 99 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 99 I C 2.446 178.329 176.117 -0.390 0.000 1.119 99 I CA 0.879 62.027 61.300 -0.253 0.000 1.417 99 I CB -0.384 37.484 38.000 -0.220 0.000 1.078 99 I HN 0.309 nan 8.210 nan 0.000 0.421 100 L N 0.393 121.294 121.223 -0.537 0.000 2.017 100 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 100 L C 2.817 179.209 176.870 -0.797 0.000 1.073 100 L CA 1.378 55.776 54.840 -0.736 0.000 0.745 100 L CB -0.452 41.191 42.059 -0.693 0.000 0.894 100 L HN 0.161 nan 8.230 nan 0.000 0.432 101 R N -0.130 120.107 120.500 -0.438 0.000 2.119 101 R HA -0.230 4.110 4.340 -0.000 0.000 0.246 101 R C 2.316 178.555 176.300 -0.101 0.000 1.146 101 R CA 1.591 57.573 56.100 -0.196 0.000 0.962 101 R CB -0.370 29.891 30.300 -0.064 0.000 0.863 101 R HN 0.281 nan 8.270 nan 0.000 0.442 102 L N 0.263 121.408 121.223 -0.130 0.000 1.990 102 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 102 L C 2.476 179.321 176.870 -0.042 0.000 1.072 102 L CA 1.458 56.262 54.840 -0.061 0.000 0.755 102 L CB -0.390 41.608 42.059 -0.102 0.000 0.889 102 L HN 0.350 nan 8.230 nan 0.000 0.432 103 L N -1.362 119.747 121.223 -0.191 0.000 2.046 103 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 103 L C 2.377 179.338 176.870 0.152 0.000 1.077 103 L CA 1.390 56.157 54.840 -0.121 0.000 0.747 103 L CB -0.178 41.700 42.059 -0.302 0.000 0.896 103 L HN 0.188 nan 8.230 nan 0.000 0.432 104 F N -1.675 118.302 119.950 0.044 0.000 2.456 104 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 104 F C 2.527 178.387 175.800 0.100 0.000 1.104 104 F CA 0.389 58.427 58.000 0.062 0.000 1.435 104 F CB -1.271 37.747 39.000 0.031 0.000 1.078 104 F HN 0.225 nan 8.300 nan 0.000 0.546 105 H N -0.423 118.773 119.070 0.211 0.000 2.321 105 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 105 H C 2.200 177.617 175.328 0.149 0.000 1.087 105 H CA 2.273 58.408 56.048 0.145 0.000 1.319 105 H CB -0.526 29.290 29.762 0.091 0.000 1.379 105 H HN 0.223 nan 8.280 nan 0.000 0.501 106 H N 0.262 119.480 119.070 0.246 0.000 2.312 106 H HA -0.194 4.362 4.556 -0.000 0.000 0.285 106 H C 2.436 177.834 175.328 0.116 0.000 1.120 106 H CA 2.739 58.875 56.048 0.147 0.000 1.179 106 H CB -0.404 29.419 29.762 0.102 0.000 1.349 106 H HN 0.359 nan 8.280 nan 0.000 0.473 107 I N -0.405 120.287 120.570 0.203 0.000 2.852 107 I HA -0.075 4.095 4.170 -0.000 0.000 0.264 107 I C 1.426 177.560 176.117 0.028 0.000 1.179 107 I CA 0.802 62.163 61.300 0.102 0.000 1.480 107 I CB 0.284 38.355 38.000 0.120 0.000 1.111 107 I HN 0.183 nan 8.210 nan 0.000 0.441 108 V N -2.990 116.935 119.914 0.019 0.000 3.342 108 V HA 0.241 4.361 4.120 -0.000 0.000 0.322 108 V C 0.481 176.554 176.094 -0.035 0.000 1.370 108 V CA -0.155 62.127 62.300 -0.030 0.000 1.170 108 V CB -0.757 31.029 31.823 -0.061 0.000 1.101 108 V HN 0.102 nan 8.190 nan 0.000 0.442 109 T N 2.458 117.009 114.554 -0.005 0.000 2.758 109 T HA 0.617 4.967 4.350 -0.000 0.000 0.285 109 T C 0.173 174.874 174.700 0.001 0.000 0.981 109 T CA 0.275 62.385 62.100 0.017 0.000 0.965 109 T CB 1.399 70.309 68.868 0.071 0.000 0.927 109 T HN 0.814 nan 8.240 nan 0.000 0.448 110 S N 2.765 118.474 115.700 0.016 0.000 2.689 110 S HA 0.533 5.003 4.470 -0.000 0.000 0.306 110 S C 0.724 175.353 174.600 0.048 0.000 1.104 110 S CA -0.789 57.419 58.200 0.015 0.000 0.973 110 S CB 1.563 64.765 63.200 0.003 0.000 1.121 110 S HN 0.494 nan 8.310 nan 0.000 0.523 111 E N 1.069 121.293 120.200 0.040 0.000 2.060 111 E HA 0.072 4.422 4.350 -0.000 0.000 0.189 111 E C 1.894 178.548 176.600 0.091 0.000 0.974 111 E CA 1.119 57.561 56.400 0.069 0.000 0.808 111 E CB -0.993 28.728 29.700 0.036 0.000 0.768 111 E HN 0.521 nan 8.360 nan 0.000 0.453 112 S N -0.314 115.420 115.700 0.057 0.000 2.432 112 S HA -0.317 4.153 4.470 -0.000 0.000 0.243 112 S C 1.741 176.388 174.600 0.079 0.000 1.069 112 S CA 1.586 59.816 58.200 0.050 0.000 1.047 112 S CB -0.283 62.925 63.200 0.013 0.000 0.854 112 S HN 0.458 nan 8.310 nan 0.000 0.474 113 A N -0.951 121.925 122.820 0.093 0.000 1.944 113 A HA 0.209 4.529 4.320 -0.000 0.000 0.207 113 A C 1.669 179.355 177.584 0.170 0.000 1.265 113 A CA 1.012 53.121 52.037 0.120 0.000 0.712 113 A CB -0.908 18.134 19.000 0.070 0.000 0.915 113 A HN 0.676 nan 8.150 nan 0.000 0.470 114 H N 0.394 119.508 119.070 0.075 0.000 2.422 114 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 114 H C 1.880 177.248 175.328 0.067 0.000 1.098 114 H CA 2.115 58.201 56.048 0.063 0.000 1.315 114 H CB 0.098 29.882 29.762 0.037 0.000 1.382 114 H HN 0.495 nan 8.280 nan 0.000 0.523 115 E N 0.500 120.767 120.200 0.112 0.000 1.997 115 E HA -0.248 4.102 4.350 -0.000 0.000 0.201 115 E C 2.076 178.702 176.600 0.045 0.000 1.011 115 E CA 1.723 58.166 56.400 0.071 0.000 0.847 115 E CB -1.280 28.488 29.700 0.113 0.000 0.787 115 E HN 0.490 nan 8.360 nan 0.000 0.472 116 F N 0.825 120.757 119.950 -0.030 0.000 2.167 116 F HA -0.284 4.243 4.527 -0.000 0.000 0.301 116 F C 1.926 177.695 175.800 -0.053 0.000 1.066 116 F CA 2.243 60.225 58.000 -0.030 0.000 1.285 116 F CB -0.444 38.548 39.000 -0.014 0.000 1.032 116 F HN 0.173 nan 8.300 nan 0.000 0.495 117 A N -0.713 122.093 122.820 -0.024 0.000 2.208 117 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 117 A C 2.046 179.499 177.584 -0.217 0.000 1.161 117 A CA 0.901 52.860 52.037 -0.130 0.000 0.782 117 A CB -0.985 17.998 19.000 -0.029 0.000 0.816 117 A HN 0.491 nan 8.150 nan 0.000 0.477 118 A N 0.448 123.128 122.820 -0.234 0.000 2.035 118 A HA 0.172 4.492 4.320 -0.000 0.000 0.208 118 A C 1.069 178.555 177.584 -0.162 0.000 1.206 118 A CA 1.045 52.955 52.037 -0.211 0.000 0.773 118 A CB 0.071 18.933 19.000 -0.230 0.000 0.878 118 A HN 0.632 nan 8.150 nan 0.000 0.469 119 N N -1.874 116.721 118.700 -0.175 0.000 2.162 119 N HA 0.109 4.849 4.740 -0.000 0.000 0.232 119 N C 1.001 176.407 175.510 -0.173 0.000 1.361 119 N CA 0.668 53.633 53.050 -0.141 0.000 0.786 119 N CB -0.837 37.597 38.487 -0.088 0.000 1.290 119 N HN 0.066 nan 8.380 nan 0.000 0.505 120 G N 1.337 109.949 108.800 -0.313 0.000 2.408 120 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 120 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 120 G C 1.298 176.058 174.900 -0.233 0.000 1.150 120 G CA 1.138 45.994 45.100 -0.407 0.000 0.776 120 G HN 0.374 nan 8.290 nan 0.000 0.542 121 I N -0.086 120.369 120.570 -0.191 0.000 2.493 121 I HA 0.051 4.221 4.170 -0.000 0.000 0.254 121 I C 1.784 177.913 176.117 0.020 0.000 1.160 121 I CA 1.315 62.582 61.300 -0.054 0.000 1.445 121 I CB -0.450 37.517 38.000 -0.055 0.000 1.086 121 I HN -0.079 nan 8.210 nan 0.000 0.433 122 D N 1.191 121.562 120.400 -0.048 0.000 2.097 122 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 122 D C 2.316 178.644 176.300 0.047 0.000 0.984 122 D CA 1.139 55.125 54.000 -0.023 0.000 0.826 122 D CB -0.057 40.707 40.800 -0.060 0.000 0.973 122 D HN 0.293 nan 8.370 nan 0.000 0.460 123 R N 0.364 120.873 120.500 0.015 0.000 2.148 123 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 123 R C 2.246 178.583 176.300 0.063 0.000 1.103 123 R CA 0.362 56.482 56.100 0.034 0.000 0.983 123 R CB -0.450 29.860 30.300 0.017 0.000 0.874 123 R HN 0.297 nan 8.270 nan 0.000 0.451 124 L N -0.003 121.264 121.223 0.074 0.000 2.044 124 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 124 L C 2.168 179.108 176.870 0.117 0.000 1.075 124 L CA 1.577 56.469 54.840 0.087 0.000 0.747 124 L CB -0.405 41.699 42.059 0.075 0.000 0.903 124 L HN 0.072 nan 8.230 nan 0.000 0.435 125 Y N 0.737 121.043 120.300 0.009 0.000 2.053 125 Y HA -0.274 4.276 4.550 -0.000 0.000 0.277 125 Y C 1.835 177.754 175.900 0.032 0.000 1.159 125 Y CA 1.459 59.573 58.100 0.024 0.000 1.125 125 Y CB -0.336 38.129 38.460 0.008 0.000 0.969 125 Y HN 0.067 nan 8.280 nan 0.000 0.492 129 E N 1.358 121.586 120.200 0.046 0.000 2.077 129 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 129 E C 2.014 178.617 176.600 0.005 0.000 0.989 129 E CA 1.759 58.187 56.400 0.046 0.000 0.800 129 E CB -0.070 29.666 29.700 0.060 0.000 0.746 129 E HN 0.699 nan 8.360 nan 0.000 0.452 130 S N -0.158 115.526 115.700 -0.027 0.000 2.555 130 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 130 S C 1.533 176.041 174.600 -0.153 0.000 0.978 130 S CA 0.544 58.707 58.200 -0.061 0.000 0.934 130 S CB 0.205 63.379 63.200 -0.045 0.000 0.766 130 S HN 0.126 nan 8.310 nan 0.000 0.533 131 Q N -1.021 118.612 119.800 -0.277 0.000 2.280 131 Q HA 0.317 4.657 4.340 -0.000 0.000 0.244 131 Q C -0.180 175.361 176.000 -0.766 0.000 0.847 131 Q CA 0.346 55.779 55.803 -0.617 0.000 0.945 131 Q CB 0.523 28.664 28.738 -0.995 0.000 1.115 131 Q HN 0.715 nan 8.270 nan 0.000 0.513 132 F N -0.687 119.255 119.950 -0.012 0.000 2.974 132 F HA 0.353 4.880 4.527 -0.000 0.000 0.357 132 F C 1.143 176.937 175.800 -0.011 0.000 1.114 132 F CA 0.177 58.170 58.000 -0.012 0.000 1.099 132 F CB 0.689 39.679 39.000 -0.017 0.000 1.205 132 F HN 0.058 nan 8.300 nan 0.000 0.535 133 G N 0.916 109.785 108.800 0.115 0.000 2.562 133 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.250 133 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.250 133 G C 0.985 175.934 174.900 0.081 0.000 1.269 133 G CA 0.194 45.341 45.100 0.079 0.000 0.919 133 G HN 0.143 nan 8.290 nan 0.000 0.574 134 S N 0.665 116.401 115.700 0.060 0.000 2.446 134 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 134 S C 2.550 177.172 174.600 0.037 0.000 1.016 134 S CA 1.646 59.875 58.200 0.049 0.000 0.943 134 S CB -0.291 62.935 63.200 0.044 0.000 0.786 134 S HN 1.701 nan 8.310 nan 0.000 0.508 135 G N 1.809 110.633 108.800 0.041 0.000 2.517 135 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.222 135 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.222 135 G C 1.354 176.255 174.900 0.002 0.000 1.109 135 G CA 1.067 46.179 45.100 0.020 0.000 0.746 135 G HN 0.564 nan 8.290 nan 0.000 0.576 136 G N 0.560 109.385 108.800 0.043 0.000 2.408 136 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 136 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 136 G C 1.429 176.274 174.900 -0.091 0.000 1.150 136 G CA 1.206 46.315 45.100 0.016 0.000 0.776 136 G HN 0.356 nan 8.290 nan 0.000 0.542 137 D N 0.626 120.964 120.400 -0.103 0.000 2.078 137 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 137 D C 2.229 178.489 176.300 -0.066 0.000 0.990 137 D CA 0.778 54.671 54.000 -0.178 0.000 0.827 137 D CB -0.293 40.493 40.800 -0.024 0.000 0.975 137 D HN 0.175 nan 8.370 nan 0.000 0.451 138 K N 0.661 121.058 120.400 -0.005 0.000 2.218 138 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 138 K C 1.847 178.480 176.600 0.056 0.000 1.046 138 K CA 1.152 57.455 56.287 0.026 0.000 0.933 138 K CB 0.107 32.613 32.500 0.009 0.000 0.728 138 K HN 0.057 nan 8.250 nan 0.000 0.454 139 E N 0.297 120.516 120.200 0.031 0.000 2.102 139 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 139 E C 1.901 178.568 176.600 0.112 0.000 0.971 139 E CA 0.405 56.870 56.400 0.108 0.000 0.821 139 E CB -0.200 29.493 29.700 -0.011 0.000 0.777 139 E HN 0.165 nan 8.360 nan 0.000 0.460 140 L N 1.321 122.526 121.223 -0.031 0.000 2.046 140 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 140 L C 1.828 178.692 176.870 -0.009 0.000 1.077 140 L CA 1.933 56.728 54.840 -0.075 0.000 0.747 140 L CB -0.512 41.428 42.059 -0.198 0.000 0.896 140 L HN 0.176 nan 8.230 nan 0.000 0.432 141 E N -1.222 119.002 120.200 0.040 0.000 2.070 141 E HA -0.315 4.035 4.350 -0.000 0.000 0.197 141 E C 1.803 178.491 176.600 0.146 0.000 1.004 141 E CA 1.751 58.215 56.400 0.106 0.000 0.805 141 E CB -0.540 29.235 29.700 0.125 0.000 0.744 141 E HN 0.723 nan 8.360 nan 0.000 0.451 142 W N 1.576 122.862 121.300 -0.023 0.000 2.335 142 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 142 W C 1.689 178.197 176.519 -0.019 0.000 1.213 142 W CA 1.299 58.631 57.345 -0.022 0.000 1.274 142 W CB -0.558 28.881 29.460 -0.035 0.000 1.148 142 W HN -0.036 nan 8.180 nan 0.000 0.498 143 L N 0.189 121.233 121.223 -0.299 0.000 2.083 143 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 143 L C 2.567 179.254 176.870 -0.306 0.000 1.083 143 L CA 1.336 55.834 54.840 -0.570 0.000 0.752 143 L CB -0.747 41.060 42.059 -0.419 0.000 0.899 143 L HN 0.024 nan 8.230 nan 0.000 0.433 144 I N -0.346 120.140 120.570 -0.139 0.000 2.163 144 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 144 I C 2.676 178.759 176.117 -0.056 0.000 1.081 144 I CA 1.413 62.673 61.300 -0.066 0.000 1.353 144 I CB -0.930 37.070 38.000 -0.001 0.000 1.054 144 I HN 0.276 nan 8.210 nan 0.000 0.407 145 G N 0.676 109.463 108.800 -0.022 0.000 2.574 145 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.220 145 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.220 145 G C 1.757 176.640 174.900 -0.028 0.000 1.173 145 G CA 1.255 46.362 45.100 0.012 0.000 0.772 145 G HN 0.295 nan 8.290 nan 0.000 0.585 146 R N 0.110 120.536 120.500 -0.124 0.000 2.120 146 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 146 R C 2.819 179.053 176.300 -0.110 0.000 1.123 146 R CA 1.571 57.584 56.100 -0.146 0.000 0.975 146 R CB -0.199 29.890 30.300 -0.351 0.000 0.866 146 R HN 0.375 nan 8.270 nan 0.000 0.446 147 S N 0.577 116.208 115.700 -0.115 0.000 2.383 147 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 147 S C 1.784 176.362 174.600 -0.037 0.000 1.026 147 S CA 0.990 59.145 58.200 -0.075 0.000 0.981 147 S CB -0.129 63.030 63.200 -0.068 0.000 0.818 147 S HN 0.224 nan 8.310 nan 0.000 0.472 148 L N 0.716 121.924 121.223 -0.024 0.000 1.994 148 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 148 L C 2.207 179.075 176.870 -0.003 0.000 1.071 148 L CA 1.012 55.847 54.840 -0.007 0.000 0.745 148 L CB -0.664 41.396 42.059 0.002 0.000 0.892 148 L HN 0.201 nan 8.230 nan 0.000 0.431 149 I N -0.781 119.788 120.570 -0.002 0.000 2.145 149 I HA -0.286 3.884 4.170 -0.000 0.000 0.244 149 I C 1.861 177.978 176.117 -0.000 0.000 1.075 149 I CA 1.184 62.487 61.300 0.006 0.000 1.332 149 I CB -0.506 37.503 38.000 0.015 0.000 1.033 149 I HN 0.294 nan 8.210 nan 0.000 0.410 153 K N 0.000 120.404 120.400 0.007 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.291 56.287 0.007 0.000 0.838 153 K CB 0.000 32.504 32.500 0.006 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543