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 2zmy_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXHEHG GGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHYD PVPTPRAAAR AAVDELQGAP LLPF 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.644 177.584 0.101 0.000 1.274 40 A CA 0.000 52.079 52.037 0.070 0.000 0.836 40 A CB 0.000 19.032 19.000 0.053 0.000 0.831 41 A N 3.600 126.494 122.820 0.124 0.000 2.462 41 A HA 0.662 4.982 4.320 -0.001 0.000 0.243 41 A C -1.793 175.883 177.584 0.153 0.000 1.076 41 A CA -0.637 51.510 52.037 0.182 0.000 0.773 41 A CB -0.733 18.394 19.000 0.211 0.000 1.010 41 A HN 0.628 nan 8.150 nan 0.000 0.493 42 P HA 0.162 nan 4.420 nan 0.000 0.271 42 P C -0.119 177.281 177.300 0.166 0.000 1.233 42 P CA -0.286 62.830 63.100 0.028 0.000 0.789 42 P CB 0.380 31.907 31.700 -0.288 0.000 0.951 43 E N 0.123 120.398 120.200 0.124 0.000 2.408 43 E HA 0.101 4.451 4.350 -0.001 0.000 0.259 43 E C 0.432 177.191 176.600 0.265 0.000 1.110 43 E CA 0.070 56.564 56.400 0.157 0.000 0.929 43 E CB 0.200 29.962 29.700 0.103 0.000 0.971 43 E HN 0.525 nan 8.360 nan 0.000 0.438 44 S N 0.934 116.740 115.700 0.177 0.000 2.600 44 S HA 0.505 4.975 4.470 -0.001 0.000 0.265 44 S C -0.084 174.636 174.600 0.200 0.000 1.325 44 S CA -0.563 57.708 58.200 0.119 0.000 1.002 44 S CB 0.193 63.380 63.200 -0.022 0.000 0.921 44 S HN 0.438 nan 8.310 nan 0.000 0.554 45 F N -1.829 118.157 119.950 0.059 0.000 2.662 45 F HA 0.827 5.354 4.527 -0.001 0.000 0.312 45 F C -1.439 174.378 175.800 0.029 0.000 1.113 45 F CA -1.065 56.955 58.000 0.033 0.000 0.951 45 F CB 1.596 40.607 39.000 0.019 0.000 1.344 45 F HN 0.568 nan 8.300 nan 0.000 0.462 46 D N 0.889 121.415 120.400 0.209 0.000 2.738 46 D HA 0.335 4.974 4.640 -0.001 0.000 0.218 46 D C -1.581 174.829 176.300 0.183 0.000 1.345 46 D CA -0.017 54.050 54.000 0.113 0.000 0.943 46 D CB 1.788 42.597 40.800 0.014 0.000 1.514 46 D HN 0.948 nan 8.370 nan 0.000 0.585 47 E N 0.499 120.829 120.200 0.217 0.000 2.445 47 E HA 0.598 4.947 4.350 -0.001 0.000 0.279 47 E C -1.439 175.259 176.600 0.164 0.000 1.018 47 E CA -1.045 55.456 56.400 0.169 0.000 0.816 47 E CB 1.287 31.089 29.700 0.171 0.000 1.356 47 E HN 0.024 nan 8.360 nan 0.000 0.462 48 V N 1.865 121.861 119.914 0.135 0.000 2.350 48 V HA 0.286 4.405 4.120 -0.001 0.000 0.276 48 V C -1.310 174.886 176.094 0.169 0.000 1.028 48 V CA -0.542 61.836 62.300 0.130 0.000 0.860 48 V CB 0.370 32.238 31.823 0.075 0.000 0.990 48 V HN 0.624 nan 8.190 nan 0.000 0.453 49 Y N 4.774 125.105 120.300 0.052 0.000 2.328 49 Y HA 0.418 4.967 4.550 -0.001 0.000 0.333 49 Y C 0.776 176.696 175.900 0.033 0.000 0.958 49 Y CA -1.325 56.798 58.100 0.038 0.000 1.167 49 Y CB 0.992 39.476 38.460 0.040 0.000 1.151 49 Y HN 0.740 nan 8.280 nan 0.000 0.470 50 K N 4.962 125.062 120.400 -0.501 0.000 3.156 50 K HA -0.255 4.065 4.320 -0.001 0.000 0.266 50 K C 0.930 177.449 176.600 -0.136 0.000 0.966 50 K CA 0.996 57.061 56.287 -0.369 0.000 0.719 50 K CB -1.685 30.509 32.500 -0.510 0.000 1.333 50 K HN 1.323 nan 8.250 nan 0.000 0.468 51 G N -0.202 108.558 108.800 -0.067 0.000 2.184 51 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.264 51 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.264 51 G C -0.040 174.875 174.900 0.025 0.000 0.975 51 G CA 0.695 45.787 45.100 -0.014 0.000 0.642 51 G HN 0.415 nan 8.290 nan 0.000 0.536 52 R N -0.399 120.136 120.500 0.058 0.000 2.589 52 R HA 0.592 4.931 4.340 -0.001 0.000 0.293 52 R C 0.067 176.444 176.300 0.128 0.000 0.963 52 R CA -1.089 55.068 56.100 0.095 0.000 0.905 52 R CB 1.385 31.754 30.300 0.115 0.000 1.144 52 R HN 0.158 nan 8.270 nan 0.000 0.459 53 R N 3.368 123.933 120.500 0.109 0.000 2.316 53 R HA 0.211 4.550 4.340 -0.001 0.000 0.314 53 R C -0.252 176.139 176.300 0.153 0.000 1.069 53 R CA -0.012 56.156 56.100 0.114 0.000 0.959 53 R CB 0.089 30.431 30.300 0.069 0.000 0.987 53 R HN 0.640 nan 8.270 nan 0.000 0.446 54 I N 0.749 121.438 120.570 0.199 0.000 2.433 54 I HA 0.492 4.662 4.170 -0.001 0.000 0.292 54 I C -0.969 175.275 176.117 0.211 0.000 1.001 54 I CA -0.966 60.488 61.300 0.257 0.000 1.119 54 I CB 2.227 40.428 38.000 0.335 0.000 1.289 54 I HN 0.541 nan 8.210 nan 0.000 0.438 55 Q N 3.741 123.556 119.800 0.026 0.000 2.397 55 Q HA 0.767 5.107 4.340 -0.001 0.000 0.275 55 Q C -0.660 174.898 176.000 -0.735 0.000 1.090 55 Q CA -0.944 54.642 55.803 -0.362 0.000 0.809 55 Q CB 2.932 31.572 28.738 -0.163 0.000 1.362 55 Q HN 0.994 nan 8.270 nan 0.000 0.431 56 G N 1.201 109.127 108.800 -1.456 0.000 2.612 56 G HA2 0.803 4.763 3.960 -0.001 0.000 0.298 56 G HA3 0.803 4.763 3.960 -0.001 0.000 0.298 56 G C -1.450 173.064 174.900 -0.642 0.000 1.336 56 G CA -0.710 43.863 45.100 -0.878 0.000 0.953 56 G HN 0.596 nan 8.290 nan 0.000 0.482 57 R N 0.965 120.930 120.500 -0.892 0.000 2.643 57 R HA 0.580 4.919 4.340 -0.001 0.000 0.269 57 R C -3.220 172.489 176.300 -0.984 0.000 1.037 57 R CA -1.711 53.975 56.100 -0.688 0.000 0.894 57 R CB 2.343 32.463 30.300 -0.301 0.000 1.238 57 R HN 0.394 nan 8.270 nan 0.000 0.459 58 P HA 0.182 nan 4.420 nan 0.000 0.271 58 P C -0.900 176.324 177.300 -0.126 0.000 1.218 58 P CA -0.077 62.933 63.100 -0.149 0.000 0.780 58 P CB 1.469 33.210 31.700 0.068 0.000 0.901 67 E N -0.730 119.564 120.200 0.156 0.000 2.429 67 E HA 0.322 4.671 4.350 -0.001 0.000 0.280 67 E C -0.470 176.275 176.600 0.242 0.000 1.068 67 E CA -1.129 55.293 56.400 0.037 0.000 0.837 67 E CB 1.306 30.902 29.700 -0.175 0.000 1.357 67 E HN 0.128 nan 8.360 nan 0.000 0.455 68 H N -0.054 119.101 119.070 0.141 0.000 2.660 68 H HA 0.461 5.017 4.556 -0.001 0.000 0.374 68 H C 0.338 175.759 175.328 0.155 0.000 1.291 68 H CA -0.368 55.762 56.048 0.137 0.000 1.437 68 H CB 0.305 30.139 29.762 0.120 0.000 1.509 68 H HN 0.719 nan 8.280 nan 0.000 0.614 69 G N 0.214 108.944 108.800 -0.116 0.000 2.741 69 G HA2 0.410 4.370 3.960 -0.001 0.000 0.301 69 G HA3 0.410 4.370 3.960 -0.001 0.000 0.301 69 G C 0.364 174.992 174.900 -0.454 0.000 0.834 69 G CA -0.054 44.924 45.100 -0.203 0.000 1.683 69 G HN 0.889 nan 8.290 nan 0.000 0.506 70 G N 0.564 109.006 108.800 -0.596 0.000 2.353 70 G HA2 0.445 4.405 3.960 -0.001 0.000 0.284 70 G HA3 0.445 4.405 3.960 -0.001 0.000 0.284 70 G C 0.914 175.753 174.900 -0.101 0.000 1.172 70 G CA 0.040 44.828 45.100 -0.520 0.000 0.854 70 G HN 0.581 nan 8.290 nan 0.000 0.485 71 G N 0.009 108.828 108.800 0.031 0.000 2.985 71 G HA2 0.244 4.203 3.960 -0.001 0.000 0.209 71 G HA3 0.244 4.203 3.960 -0.001 0.000 0.209 71 G C -0.177 174.870 174.900 0.245 0.000 1.165 71 G CA 0.143 45.316 45.100 0.122 0.000 0.776 71 G HN 0.525 nan 8.290 nan 0.000 0.541 72 Y N -0.070 120.298 120.300 0.113 0.000 2.513 72 Y HA 0.474 5.024 4.550 -0.001 0.000 0.340 72 Y C -1.059 174.853 175.900 0.019 0.000 1.055 72 Y CA -1.155 56.999 58.100 0.090 0.000 1.020 72 Y CB 1.718 40.268 38.460 0.149 0.000 1.301 72 Y HN 0.058 nan 8.280 nan 0.000 0.453 73 E N 3.921 123.924 120.200 -0.330 0.000 2.212 73 E HA 0.662 5.012 4.350 -0.001 0.000 0.268 73 E C -1.518 174.895 176.600 -0.312 0.000 0.902 73 E CA -1.055 55.188 56.400 -0.261 0.000 0.779 73 E CB 2.908 32.474 29.700 -0.222 0.000 1.172 73 E HN 0.330 nan 8.360 nan 0.000 0.409 74 V N 2.991 122.714 119.914 -0.318 0.000 2.823 74 V HA 0.531 4.651 4.120 -0.001 0.000 0.312 74 V C -1.157 174.663 176.094 -0.456 0.000 1.072 74 V CA -0.737 61.445 62.300 -0.196 0.000 0.937 74 V CB 1.291 33.147 31.823 0.054 0.000 1.013 74 V HN 0.525 nan 8.190 nan 0.000 0.430 75 F N 1.846 121.802 119.950 0.010 0.000 2.556 75 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 75 F C -0.284 175.553 175.800 0.061 0.000 1.106 75 F CA -0.911 57.110 58.000 0.035 0.000 0.911 75 F CB 2.197 41.190 39.000 -0.013 0.000 1.190 75 F HN 0.116 nan 8.300 nan 0.000 0.448 76 V N 2.342 122.401 119.914 0.242 0.000 2.350 76 V HA 0.276 4.396 4.120 -0.001 0.000 0.285 76 V C -0.698 175.495 176.094 0.165 0.000 1.014 76 V CA -1.107 61.305 62.300 0.186 0.000 0.831 76 V CB 1.180 33.095 31.823 0.154 0.000 1.000 76 V HN 0.823 nan 8.190 nan 0.000 0.433 77 D N 4.512 124.994 120.400 0.137 0.000 2.686 77 D HA -0.209 4.431 4.640 -0.001 0.000 0.235 77 D C 1.393 177.751 176.300 0.097 0.000 1.160 77 D CA 1.676 55.735 54.000 0.097 0.000 0.645 77 D CB -0.958 39.892 40.800 0.083 0.000 1.039 77 D HN 1.397 nan 8.370 nan 0.000 0.423 78 G N -2.197 106.672 108.800 0.115 0.000 2.184 78 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.264 78 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.264 78 G C 0.408 175.442 174.900 0.223 0.000 0.975 78 G CA 0.357 45.511 45.100 0.090 0.000 0.642 78 G HN 0.608 nan 8.290 nan 0.000 0.536 79 V N 1.414 121.477 119.914 0.248 0.000 2.394 79 V HA 0.447 4.566 4.120 -0.001 0.000 0.282 79 V C 0.755 177.006 176.094 0.262 0.000 1.031 79 V CA -0.520 61.920 62.300 0.234 0.000 0.881 79 V CB 1.746 33.658 31.823 0.148 0.000 0.982 79 V HN 0.461 nan 8.190 nan 0.000 0.451 80 Q N 2.888 122.808 119.800 0.199 0.000 2.332 80 Q HA 0.339 4.679 4.340 -0.001 0.000 0.263 80 Q C -0.934 175.182 176.000 0.192 0.000 0.979 80 Q CA -0.430 55.332 55.803 -0.067 0.000 0.885 80 Q CB 1.124 29.797 28.738 -0.108 0.000 1.218 80 Q HN 0.643 nan 8.270 nan 0.000 0.405 81 L N 4.629 125.877 121.223 0.043 0.000 2.296 81 L HA 0.263 4.603 4.340 -0.001 0.000 0.286 81 L C -0.713 176.133 176.870 -0.041 0.000 1.023 81 L CA -0.378 54.512 54.840 0.083 0.000 0.812 81 L CB 1.352 43.443 42.059 0.053 0.000 1.223 81 L HN 0.650 nan 8.230 nan 0.000 0.421 82 H N 4.975 123.864 119.070 -0.302 0.000 2.848 82 H HA 0.459 5.015 4.556 0.000 0.000 0.317 82 H C -0.914 174.314 175.328 -0.167 0.000 1.046 82 H CA 0.319 56.063 56.048 -0.507 0.000 1.470 82 H CB 1.012 30.291 29.762 -0.804 0.000 1.483 82 H HN 0.616 nan 8.280 nan 0.000 0.548 83 V N 3.156 122.833 119.914 -0.394 0.000 3.102 83 V HA 0.642 4.762 4.120 -0.001 0.000 0.312 83 V C -0.590 175.445 176.094 -0.100 0.000 1.135 83 V CA -1.155 61.105 62.300 -0.067 0.000 1.022 83 V CB 2.466 34.377 31.823 0.146 0.000 1.056 83 V HN 0.795 nan 8.190 nan 0.000 0.436 84 M N 2.474 122.092 119.600 0.031 0.000 2.421 84 M HA 0.610 5.090 4.480 -0.001 0.000 0.287 84 M C -1.189 174.860 176.300 -0.418 0.000 1.183 84 M CA -0.614 54.582 55.300 -0.172 0.000 0.916 84 M CB 2.394 34.810 32.600 -0.306 0.000 1.701 84 M HN 0.957 nan 8.290 nan 0.000 0.470 85 R N 2.882 122.892 120.500 -0.816 0.000 2.368 85 R HA 0.464 4.803 4.340 -0.001 0.000 0.302 85 R C -1.046 174.882 176.300 -0.619 0.000 1.002 85 R CA -0.490 54.837 56.100 -1.288 0.000 0.929 85 R CB 0.951 30.322 30.300 -1.548 0.000 1.073 85 R HN 0.761 nan 8.270 nan 0.000 0.464 86 N N 1.334 119.714 118.700 -0.534 0.000 2.482 86 N HA 0.193 4.932 4.740 -0.001 0.000 0.279 86 N C 0.575 175.937 175.510 -0.247 0.000 1.182 86 N CA 0.052 52.917 53.050 -0.308 0.000 0.969 86 N CB 1.537 39.877 38.487 -0.245 0.000 1.201 86 N HN 0.707 nan 8.380 nan 0.000 0.523 87 A N 0.454 123.177 122.820 -0.161 0.000 1.986 87 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 87 A C 1.098 178.619 177.584 -0.105 0.000 1.171 87 A CA 2.019 53.986 52.037 -0.116 0.000 0.640 87 A CB -0.532 18.422 19.000 -0.078 0.000 0.811 87 A HN 0.784 nan 8.150 nan 0.000 0.451 88 D N -2.228 118.109 120.400 -0.105 0.000 2.336 88 D HA 0.281 4.921 4.640 -0.001 0.000 0.229 88 D C 1.152 177.405 176.300 -0.078 0.000 1.061 88 D CA 0.919 54.874 54.000 -0.076 0.000 0.875 88 D CB -0.638 40.126 40.800 -0.060 0.000 0.904 88 D HN 0.804 nan 8.370 nan 0.000 0.525 89 G N 0.058 108.781 108.800 -0.129 0.000 2.176 89 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.253 89 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.253 89 G C 0.479 175.314 174.900 -0.109 0.000 0.979 89 G CA 0.445 45.477 45.100 -0.113 0.000 0.641 89 G HN 0.814 nan 8.290 nan 0.000 0.530 90 S N -0.935 114.688 115.700 -0.129 0.000 2.624 90 S HA 0.671 5.140 4.470 -0.001 0.000 0.263 90 S C -0.209 174.241 174.600 -0.251 0.000 1.287 90 S CA -0.062 58.108 58.200 -0.050 0.000 0.990 90 S CB 1.244 64.412 63.200 -0.053 0.000 0.950 90 S HN 0.558 nan 8.310 nan 0.000 0.561 91 W N 0.422 121.654 121.300 -0.113 0.000 2.864 91 W HA 0.758 5.418 4.660 -0.000 0.000 0.343 91 W C -0.092 176.346 176.519 -0.135 0.000 1.109 91 W CA -0.956 56.315 57.345 -0.124 0.000 1.192 91 W CB 1.368 30.751 29.460 -0.129 0.000 1.426 91 W HN 0.832 nan 8.180 nan 0.000 0.529 92 I N -0.352 120.259 120.570 0.067 0.000 3.264 92 I HA 0.872 5.042 4.170 -0.001 0.000 0.315 92 I C -0.442 175.694 176.117 0.032 0.000 1.154 92 I CA -1.115 60.165 61.300 -0.033 0.000 0.962 92 I CB 1.987 39.833 38.000 -0.257 0.000 1.265 92 I HN 0.366 nan 8.210 nan 0.000 0.463 93 S N 0.985 116.697 115.700 0.020 0.000 2.661 93 S HA 0.402 4.872 4.470 -0.001 0.000 0.285 93 S C 0.214 174.865 174.600 0.086 0.000 1.138 93 S CA -0.212 58.023 58.200 0.059 0.000 0.855 93 S CB 1.926 65.159 63.200 0.055 0.000 1.136 93 S HN 0.765 nan 8.310 nan 0.000 0.484 94 V N 1.483 121.445 119.914 0.080 0.000 2.913 94 V HA -0.027 4.093 4.120 -0.001 0.000 0.260 94 V C 1.697 177.817 176.094 0.043 0.000 1.098 94 V CA 2.024 64.349 62.300 0.042 0.000 1.121 94 V CB -0.353 31.455 31.823 -0.024 0.000 0.714 94 V HN 0.977 nan 8.190 nan 0.000 0.487 95 V N -0.851 119.098 119.914 0.058 0.000 3.647 95 V HA 0.369 4.489 4.120 -0.001 0.000 0.279 95 V C 0.755 176.894 176.094 0.075 0.000 1.314 95 V CA 0.763 63.103 62.300 0.066 0.000 1.125 95 V CB -0.160 31.704 31.823 0.068 0.000 0.907 95 V HN 0.699 nan 8.190 nan 0.000 0.434 96 S N -1.589 114.152 115.700 0.069 0.000 2.606 96 S HA 0.290 4.759 4.470 -0.001 0.000 0.156 96 S C 0.318 174.928 174.600 0.017 0.000 1.308 96 S CA -0.084 58.155 58.200 0.066 0.000 1.228 96 S CB -0.374 62.855 63.200 0.048 0.000 1.568 96 S HN 0.556 nan 8.310 nan 0.000 0.397 97 H N 1.141 120.125 119.070 -0.144 0.000 2.529 97 H HA 0.239 4.795 4.556 -0.000 0.000 0.277 97 H C 0.174 175.224 175.328 -0.462 0.000 0.999 97 H CA 1.385 57.206 56.048 -0.379 0.000 1.256 97 H CB 0.131 29.519 29.762 -0.624 0.000 1.402 97 H HN 0.723 nan 8.280 nan 0.000 0.566 98 Y N -1.274 119.009 120.300 -0.028 0.000 2.584 98 Y HA 0.215 4.764 4.550 -0.001 0.000 0.254 98 Y C -0.069 175.798 175.900 -0.055 0.000 1.177 98 Y CA -0.371 57.701 58.100 -0.047 0.000 1.216 98 Y CB 0.745 39.220 38.460 0.025 0.000 1.172 98 Y HN 0.124 nan 8.280 nan 0.000 0.529 99 D N 0.847 121.262 120.400 0.025 0.000 2.468 99 D HA 0.276 4.916 4.640 -0.001 0.000 0.272 99 D C -2.967 173.323 176.300 -0.017 0.000 1.221 99 D CA -2.231 51.783 54.000 0.023 0.000 0.860 99 D CB 1.018 41.848 40.800 0.050 0.000 1.190 99 D HN -0.130 nan 8.370 nan 0.000 0.509 100 P HA 0.113 nan 4.420 nan 0.000 0.266 100 P C -0.470 176.824 177.300 -0.010 0.000 1.195 100 P CA -0.344 62.730 63.100 -0.042 0.000 0.768 100 P CB 0.964 32.629 31.700 -0.058 0.000 0.838 101 V N 0.281 120.204 119.914 0.014 0.000 3.074 101 V HA 0.563 4.683 4.120 -0.001 0.000 0.314 101 V C -2.093 174.035 176.094 0.057 0.000 1.117 101 V CA -2.212 60.097 62.300 0.016 0.000 1.014 101 V CB 1.884 33.703 31.823 -0.007 0.000 1.057 101 V HN 0.264 nan 8.190 nan 0.000 0.438 102 P HA 0.073 nan 4.420 nan 0.000 0.225 102 P C 0.541 177.898 177.300 0.094 0.000 1.156 102 P CA 1.464 64.595 63.100 0.052 0.000 0.787 102 P CB 0.006 31.702 31.700 -0.007 0.000 0.802 103 T N -6.462 108.064 114.554 -0.048 0.000 2.864 103 T HA 0.443 4.793 4.350 -0.001 0.000 0.299 103 T C -2.634 171.692 174.700 -0.624 0.000 1.166 103 T CA -2.026 59.876 62.100 -0.330 0.000 1.007 103 T CB 1.902 70.576 68.868 -0.323 0.000 1.219 103 T HN -0.349 nan 8.240 nan 0.000 0.506 104 P HA -0.005 nan 4.420 nan 0.000 0.218 104 P C 1.510 178.547 177.300 -0.438 0.000 1.149 104 P CA 0.770 63.349 63.100 -0.869 0.000 0.817 104 P CB 0.093 31.083 31.700 -1.183 0.000 0.785 105 R N 0.186 120.280 120.500 -0.676 0.000 2.096 105 R HA -0.081 4.259 4.340 -0.001 0.000 0.235 105 R C 2.110 178.080 176.300 -0.550 0.000 1.127 105 R CA 1.581 57.073 56.100 -1.013 0.000 0.968 105 R CB -0.813 28.697 30.300 -1.317 0.000 0.861 105 R HN 0.053 nan 8.270 nan 0.000 0.440 106 A N 0.507 123.087 122.820 -0.399 0.000 1.972 106 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 106 A C 2.276 179.744 177.584 -0.194 0.000 1.169 106 A CA 1.589 53.463 52.037 -0.271 0.000 0.635 106 A CB -0.590 18.302 19.000 -0.180 0.000 0.810 106 A HN 0.538 nan 8.150 nan 0.000 0.446 107 A N -0.294 122.434 122.820 -0.154 0.000 1.929 107 A HA 0.279 4.599 4.320 -0.001 0.000 0.216 107 A C 2.458 180.014 177.584 -0.045 0.000 1.176 107 A CA 1.677 53.681 52.037 -0.055 0.000 0.628 107 A CB -0.850 18.159 19.000 0.015 0.000 0.816 107 A HN 0.944 nan 8.150 nan 0.000 0.444 108 A N 0.161 122.946 122.820 -0.058 0.000 1.902 108 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 108 A C 2.236 179.774 177.584 -0.076 0.000 1.181 108 A CA 1.475 53.520 52.037 0.013 0.000 0.623 108 A CB -0.461 18.637 19.000 0.164 0.000 0.818 108 A HN 0.538 nan 8.150 nan 0.000 0.443 109 R N -0.497 119.827 120.500 -0.293 0.000 2.096 109 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 109 R C 2.413 178.626 176.300 -0.145 0.000 1.127 109 R CA 1.192 56.959 56.100 -0.556 0.000 0.968 109 R CB -0.462 29.220 30.300 -1.031 0.000 0.861 109 R HN 0.506 nan 8.270 nan 0.000 0.440 110 A N 1.202 123.967 122.820 -0.091 0.000 1.969 110 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 110 A C 2.335 179.950 177.584 0.051 0.000 1.169 110 A CA 1.493 53.533 52.037 0.005 0.000 0.635 110 A CB -0.447 18.551 19.000 -0.004 0.000 0.810 110 A HN 0.388 nan 8.150 nan 0.000 0.445 111 A N -0.521 122.327 122.820 0.046 0.000 1.898 111 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 111 A C 2.196 179.845 177.584 0.109 0.000 1.181 111 A CA 1.656 53.739 52.037 0.076 0.000 0.620 111 A CB -0.891 18.154 19.000 0.075 0.000 0.819 111 A HN 0.355 nan 8.150 nan 0.000 0.442 112 V N 0.815 120.820 119.914 0.151 0.000 2.343 112 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 112 V C 2.162 178.364 176.094 0.181 0.000 1.051 112 V CA 2.342 64.764 62.300 0.205 0.000 1.036 112 V CB -0.840 31.206 31.823 0.372 0.000 0.654 112 V HN 0.506 nan 8.190 nan 0.000 0.451 113 D N -0.409 120.116 120.400 0.209 0.000 2.123 113 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 113 D C 2.256 178.613 176.300 0.095 0.000 0.992 113 D CA 1.205 55.293 54.000 0.147 0.000 0.833 113 D CB -0.276 40.612 40.800 0.147 0.000 0.954 113 D HN 0.398 nan 8.370 nan 0.000 0.455 114 E N 0.562 120.816 120.200 0.089 0.000 2.110 114 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 114 E C 2.268 178.908 176.600 0.067 0.000 0.988 114 E CA 0.442 56.885 56.400 0.072 0.000 0.804 114 E CB -0.140 29.603 29.700 0.072 0.000 0.745 114 E HN 0.304 nan 8.360 nan 0.000 0.458 115 L N 0.145 121.413 121.223 0.075 0.000 2.291 115 L HA -0.056 4.283 4.340 -0.001 0.000 0.214 115 L C 0.951 177.854 176.870 0.055 0.000 1.120 115 L CA 0.518 55.398 54.840 0.067 0.000 0.799 115 L CB -0.191 41.914 42.059 0.076 0.000 0.925 115 L HN 0.112 nan 8.230 nan 0.000 0.446 116 Q N -0.343 119.489 119.800 0.053 0.000 2.453 116 Q HA -0.288 4.052 4.340 -0.001 0.000 0.294 116 Q C 1.056 177.075 176.000 0.032 0.000 1.295 116 Q CA 0.267 56.092 55.803 0.037 0.000 0.853 116 Q CB -1.848 26.909 28.738 0.032 0.000 1.193 116 Q HN 0.703 nan 8.270 nan 0.000 0.461 117 G N -2.215 106.607 108.800 0.038 0.000 2.217 117 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.246 117 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.246 117 G C 0.255 175.178 174.900 0.039 0.000 0.990 117 G CA 0.025 45.146 45.100 0.034 0.000 0.627 117 G HN 1.112 nan 8.290 nan 0.000 0.522 118 A N 1.080 123.926 122.820 0.044 0.000 2.388 118 A HA 0.686 5.006 4.320 -0.001 0.000 0.257 118 A C -1.424 176.191 177.584 0.052 0.000 1.095 118 A CA -0.659 51.404 52.037 0.043 0.000 0.791 118 A CB 0.178 19.204 19.000 0.043 0.000 1.029 118 A HN 0.196 nan 8.150 nan 0.000 0.489 119 P HA 0.197 nan 4.420 nan 0.000 0.267 119 P C -0.478 176.861 177.300 0.064 0.000 1.200 119 P CA -0.240 62.894 63.100 0.057 0.000 0.772 119 P CB 0.359 32.087 31.700 0.047 0.000 0.855 120 L N 3.275 124.544 121.223 0.078 0.000 2.371 120 L HA 0.266 4.605 4.340 -0.001 0.000 0.272 120 L C -0.582 176.338 176.870 0.083 0.000 1.124 120 L CA -0.027 54.866 54.840 0.088 0.000 0.816 120 L CB 0.117 42.241 42.059 0.108 0.000 1.129 120 L HN 0.210 nan 8.230 nan 0.000 0.448 121 L N 5.765 127.039 121.223 0.084 0.000 2.325 121 L HA 0.490 4.830 4.340 -0.001 0.000 0.279 121 L C -1.837 175.092 176.870 0.099 0.000 1.054 121 L CA -1.973 52.912 54.840 0.076 0.000 0.804 121 L CB 1.019 43.117 42.059 0.064 0.000 1.200 121 L HN 0.562 nan 8.230 nan 0.000 0.436 122 P HA 0.089 nan 4.420 nan 0.000 0.269 122 P C -0.644 176.695 177.300 0.065 0.000 1.209 122 P CA -0.153 62.961 63.100 0.024 0.000 0.776 122 P CB 0.364 32.019 31.700 -0.075 0.000 0.876 123 F N 0.000 119.977 119.950 0.046 0.000 2.286 123 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 123 F CA 0.000 58.021 58.000 0.035 0.000 1.383 123 F CB 0.000 39.017 39.000 0.029 0.000 1.145 123 F HN 0.000 nan 8.300 nan 0.000 0.574