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 3or0_1_A DATA FIRST_RESID 23 DATA SEQUENCE SNYcNQMMKS RNLTKDRcKP VNTFVHESLA DVQAVcSQKN VAcKNGQTNc DATA SEQUENCE YQSYSTMSIT DcRETGSSKY PNcAYKTTQA NKHIIVAcEG NPYVPVHFDA DATA SEQUENCE SV 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.654 174.600 0.089 0.000 1.055 23 S CA 0.000 58.236 58.200 0.059 0.000 1.107 23 S CB 0.000 63.231 63.200 0.052 0.000 0.593 24 N N 0.076 118.827 118.700 0.085 0.000 2.336 24 N HA 0.100 4.840 4.740 0.000 0.000 0.189 24 N C 1.174 176.734 175.510 0.085 0.000 1.113 24 N CA 0.181 53.278 53.050 0.078 0.000 0.858 24 N CB -0.225 38.287 38.487 0.042 0.000 0.970 24 N HN 0.592 nan 8.380 nan 0.000 0.471 25 Y N 1.269 121.562 120.300 -0.011 0.000 2.030 25 Y HA -0.419 4.131 4.550 0.000 0.000 0.272 25 Y C 2.365 178.228 175.900 -0.062 0.000 1.185 25 Y CA 1.901 59.975 58.100 -0.044 0.000 1.120 25 Y CB -0.549 37.887 38.460 -0.040 0.000 0.955 25 Y HN 0.068 nan 8.280 nan 0.000 0.495 26 c N 0.768 119.472 118.600 0.172 0.000 2.413 26 c HA -0.223 4.347 4.570 0.000 0.000 0.276 26 c C 2.464 176.514 174.090 -0.067 0.000 1.236 26 c CA 1.695 58.050 56.329 0.044 0.000 1.735 26 c CB -1.749 40.869 42.510 0.180 0.000 2.031 26 c HN 0.704 nan 8.230 nan 0.000 0.474 27 N N 0.165 118.909 118.700 0.073 0.000 2.094 27 N HA -0.208 4.532 4.740 0.000 0.000 0.191 27 N C 1.893 177.396 175.510 -0.011 0.000 1.023 27 N CA 1.421 54.541 53.050 0.117 0.000 0.857 27 N CB -0.156 38.400 38.487 0.114 0.000 1.013 27 N HN 0.699 nan 8.380 nan 0.000 0.426 28 Q N 0.142 119.875 119.800 -0.112 0.000 1.994 28 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 28 Q C 1.987 177.837 176.000 -0.249 0.000 0.976 28 Q CA 0.861 56.566 55.803 -0.164 0.000 0.828 28 Q CB -0.222 28.402 28.738 -0.191 0.000 0.894 28 Q HN 0.382 nan 8.270 nan 0.000 0.432 29 M N 0.711 120.032 119.600 -0.465 0.000 2.073 29 M HA -0.137 4.343 4.480 0.000 0.000 0.258 29 M C 2.252 178.409 176.300 -0.238 0.000 1.070 29 M CA 1.470 56.419 55.300 -0.585 0.000 1.103 29 M CB -0.919 30.929 32.600 -1.253 0.000 1.321 29 M HN 0.264 nan 8.290 nan 0.000 0.405 30 M N -0.276 119.233 119.600 -0.151 0.000 2.195 30 M HA -0.219 4.261 4.480 0.000 0.000 0.260 30 M C 2.055 178.347 176.300 -0.014 0.000 1.066 30 M CA 1.588 56.844 55.300 -0.073 0.000 1.089 30 M CB -1.366 31.023 32.600 -0.352 0.000 1.377 30 M HN 0.334 nan 8.290 nan 0.000 0.411 31 K N 0.392 120.777 120.400 -0.024 0.000 2.044 31 K HA -0.075 4.245 4.320 0.000 0.000 0.204 31 K C 1.994 178.587 176.600 -0.013 0.000 1.049 31 K CA 1.633 57.925 56.287 0.008 0.000 0.945 31 K CB 0.081 32.586 32.500 0.008 0.000 0.724 31 K HN 0.344 nan 8.250 nan 0.000 0.440 32 S N 0.474 116.141 115.700 -0.055 0.000 2.453 32 S HA 0.025 4.495 4.470 0.000 0.000 0.231 32 S C 1.457 176.038 174.600 -0.032 0.000 1.005 32 S CA 0.314 58.481 58.200 -0.055 0.000 0.949 32 S CB -0.032 63.109 63.200 -0.098 0.000 0.774 32 S HN 0.227 nan 8.310 nan 0.000 0.510 33 R N 1.335 121.828 120.500 -0.012 0.000 2.388 33 R HA 0.285 4.625 4.340 0.000 0.000 0.247 33 R C -0.256 176.062 176.300 0.030 0.000 0.931 33 R CA -0.108 56.010 56.100 0.030 0.000 1.082 33 R CB -0.921 29.447 30.300 0.113 0.000 1.135 33 R HN 0.326 nan 8.270 nan 0.000 0.525 34 N N 0.413 119.127 118.700 0.024 0.000 2.741 34 N HA -0.178 4.562 4.740 0.000 0.000 0.250 34 N C 0.304 175.836 175.510 0.036 0.000 1.115 34 N CA 0.582 53.650 53.050 0.030 0.000 0.724 34 N CB -1.542 36.959 38.487 0.023 0.000 1.090 34 N HN 0.302 nan 8.380 nan 0.000 0.558 35 L N -0.205 121.041 121.223 0.038 0.000 2.611 35 L HA 0.092 4.433 4.340 0.000 0.000 0.229 35 L C 1.515 178.435 176.870 0.083 0.000 1.137 35 L CA 1.319 56.178 54.840 0.032 0.000 0.901 35 L CB -0.055 42.000 42.059 -0.006 0.000 1.098 35 L HN 0.345 nan 8.230 nan 0.000 0.456 36 T N -6.295 108.327 114.554 0.113 0.000 3.170 36 T HA 0.148 4.498 4.350 0.000 0.000 0.288 36 T C 1.260 176.091 174.700 0.219 0.000 0.992 36 T CA -0.461 61.754 62.100 0.192 0.000 0.909 36 T CB 0.475 69.479 68.868 0.227 0.000 1.133 36 T HN 0.009 nan 8.240 nan 0.000 0.530 37 K N 1.773 122.255 120.400 0.137 0.000 1.969 37 K HA -0.084 4.236 4.320 0.000 0.000 0.223 37 K C 1.357 178.062 176.600 0.176 0.000 1.048 37 K CA 2.180 58.552 56.287 0.142 0.000 0.983 37 K CB -0.063 32.479 32.500 0.069 0.000 0.738 37 K HN 0.308 nan 8.250 nan 0.000 0.446 38 D N -0.133 120.249 120.400 -0.031 0.000 2.389 38 D HA 0.026 4.666 4.640 0.000 0.000 0.206 38 D C 0.345 176.225 176.300 -0.699 0.000 1.055 38 D CA 0.282 54.137 54.000 -0.243 0.000 0.856 38 D CB 0.605 41.331 40.800 -0.123 0.000 0.957 38 D HN 0.297 nan 8.370 nan 0.000 0.509 39 R N -1.156 119.059 120.500 -0.474 0.000 2.781 39 R HA 0.536 4.876 4.340 0.000 0.000 0.268 39 R C -1.359 174.898 176.300 -0.072 0.000 1.047 39 R CA -0.752 55.077 56.100 -0.451 0.000 0.925 39 R CB 0.661 30.817 30.300 -0.240 0.000 1.246 39 R HN -0.206 nan 8.270 nan 0.000 0.456 40 c N 1.468 120.091 118.600 0.038 0.000 2.225 40 c HA 0.359 4.929 4.570 0.000 0.000 0.328 40 c C 0.245 174.421 174.090 0.142 0.000 1.187 40 c CA -0.551 55.874 56.329 0.160 0.000 1.665 40 c CB -0.171 42.403 42.510 0.106 0.000 2.253 40 c HN 0.735 nan 8.230 nan 0.000 0.497 41 K N 4.378 124.884 120.400 0.175 0.000 2.430 41 K HA 0.016 4.336 4.320 0.000 0.000 0.280 41 K C -1.527 175.210 176.600 0.229 0.000 1.063 41 K CA -0.550 55.815 56.287 0.130 0.000 1.071 41 K CB 0.679 33.215 32.500 0.060 0.000 0.899 41 K HN 0.368 nan 8.250 nan 0.000 0.473 42 P HA -0.159 nan 4.420 nan 0.000 0.214 42 P C -0.498 176.923 177.300 0.202 0.000 1.163 42 P CA 0.797 63.984 63.100 0.145 0.000 0.883 42 P CB 0.285 32.026 31.700 0.068 0.000 0.788 43 V N -0.663 119.314 119.914 0.105 0.000 2.588 43 V HA 0.519 4.639 4.120 0.000 0.000 0.304 43 V C -0.542 175.520 176.094 -0.054 0.000 1.042 43 V CA -0.560 61.772 62.300 0.053 0.000 0.877 43 V CB 1.577 33.421 31.823 0.034 0.000 0.996 43 V HN -0.007 nan 8.190 nan 0.000 0.425 44 N N 1.507 120.126 118.700 -0.136 0.000 2.371 44 N HA 0.536 5.276 4.740 0.000 0.000 0.280 44 N C -1.104 174.138 175.510 -0.447 0.000 1.084 44 N CA -0.293 52.552 53.050 -0.342 0.000 0.892 44 N CB 2.312 40.539 38.487 -0.434 0.000 1.653 44 N HN 0.624 nan 8.380 nan 0.000 0.480 45 T N 2.675 116.826 114.554 -0.672 0.000 2.795 45 T HA 0.511 4.862 4.350 0.000 0.000 0.282 45 T C -0.850 173.349 174.700 -0.835 0.000 0.980 45 T CA -0.092 61.601 62.100 -0.679 0.000 1.012 45 T CB 0.170 68.504 68.868 -0.891 0.000 0.936 45 T HN 0.246 nan 8.240 nan 0.000 0.457 46 F N 1.433 121.209 119.950 -0.290 0.000 2.492 46 F HA 0.639 5.167 4.527 0.000 0.000 0.327 46 F C 0.002 175.598 175.800 -0.340 0.000 1.079 46 F CA -1.025 56.806 58.000 -0.283 0.000 0.967 46 F CB 1.549 40.448 39.000 -0.168 0.000 1.169 46 F HN 0.178 nan 8.300 nan 0.000 0.472 47 V N 2.387 122.224 119.914 -0.128 0.000 2.495 47 V HA 0.269 4.389 4.120 0.000 0.000 0.298 47 V C -0.188 175.768 176.094 -0.230 0.000 1.031 47 V CA -0.831 61.389 62.300 -0.132 0.000 0.871 47 V CB 1.487 33.321 31.823 0.019 0.000 0.988 47 V HN 0.706 nan 8.190 nan 0.000 0.432 48 H N 3.142 122.249 119.070 0.061 0.000 2.579 48 H HA 0.420 4.976 4.556 0.000 0.000 0.289 48 H C -0.161 175.183 175.328 0.028 0.000 1.270 48 H CA -0.227 55.842 56.048 0.035 0.000 1.060 48 H CB 0.503 30.261 29.762 -0.007 0.000 1.554 48 H HN 0.615 nan 8.280 nan 0.000 0.515 49 E N 0.981 121.236 120.200 0.092 0.000 2.316 49 E HA 0.231 4.581 4.350 0.000 0.000 0.258 49 E C 0.215 176.846 176.600 0.052 0.000 0.952 49 E CA -0.785 55.656 56.400 0.070 0.000 0.818 49 E CB 1.667 31.401 29.700 0.058 0.000 1.260 49 E HN 0.267 nan 8.360 nan 0.000 0.416 50 S N 0.208 115.933 115.700 0.041 0.000 2.573 50 S HA -0.014 4.456 4.470 0.000 0.000 0.277 50 S C 1.215 175.831 174.600 0.026 0.000 1.346 50 S CA -0.543 57.676 58.200 0.032 0.000 1.034 50 S CB 0.567 63.783 63.200 0.026 0.000 0.879 50 S HN 0.527 nan 8.310 nan 0.000 0.528 51 L N 2.452 123.688 121.223 0.021 0.000 2.043 51 L HA -0.055 4.285 4.340 0.000 0.000 0.212 51 L C 2.534 179.409 176.870 0.009 0.000 1.075 51 L CA 2.464 57.313 54.840 0.015 0.000 0.752 51 L CB -1.530 40.536 42.059 0.013 0.000 0.891 51 L HN 0.950 nan 8.230 nan 0.000 0.432 52 A N -1.054 121.772 122.820 0.010 0.000 1.933 52 A HA -0.198 4.122 4.320 0.000 0.000 0.218 52 A C 1.998 179.584 177.584 0.003 0.000 1.175 52 A CA 1.792 53.833 52.037 0.006 0.000 0.628 52 A CB -0.758 18.248 19.000 0.010 0.000 0.814 52 A HN 0.525 nan 8.150 nan 0.000 0.444 53 D N -0.269 120.138 120.400 0.011 0.000 2.097 53 D HA -0.088 4.552 4.640 0.000 0.000 0.197 53 D C 2.131 178.433 176.300 0.002 0.000 0.984 53 D CA 1.476 55.484 54.000 0.013 0.000 0.826 53 D CB -0.419 40.397 40.800 0.026 0.000 0.973 53 D HN 0.217 nan 8.370 nan 0.000 0.460 54 V N 1.007 120.924 119.914 0.006 0.000 2.295 54 V HA -0.244 3.877 4.120 0.000 0.000 0.246 54 V C 2.371 178.446 176.094 -0.032 0.000 1.049 54 V CA 1.565 63.864 62.300 -0.001 0.000 1.024 54 V CB -0.644 31.189 31.823 0.017 0.000 0.648 54 V HN 0.214 nan 8.190 nan 0.000 0.447 55 Q N -0.113 119.668 119.800 -0.032 0.000 2.291 55 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 55 Q C 2.325 178.275 176.000 -0.082 0.000 0.976 55 Q CA 1.479 57.247 55.803 -0.057 0.000 0.875 55 Q CB -0.359 28.358 28.738 -0.035 0.000 0.927 55 Q HN 0.705 nan 8.270 nan 0.000 0.450 56 A N 0.328 123.110 122.820 -0.065 0.000 1.968 56 A HA -0.078 4.242 4.320 0.000 0.000 0.217 56 A C 2.260 179.760 177.584 -0.139 0.000 1.169 56 A CA 0.706 52.698 52.037 -0.075 0.000 0.638 56 A CB -0.399 18.581 19.000 -0.034 0.000 0.812 56 A HN 0.201 nan 8.150 nan 0.000 0.446 57 V N -0.575 119.255 119.914 -0.140 0.000 2.527 57 V HA -0.367 3.754 4.120 0.000 0.000 0.255 57 V C 2.398 178.311 176.094 -0.301 0.000 1.081 57 V CA 1.943 64.131 62.300 -0.187 0.000 1.092 57 V CB -1.298 30.456 31.823 -0.115 0.000 0.673 57 V HN 0.712 nan 8.190 nan 0.000 0.470 58 c N 0.664 119.046 118.600 -0.364 0.000 2.430 58 c HA -0.040 4.530 4.570 0.000 0.000 0.288 58 c C 2.288 175.890 174.090 -0.813 0.000 1.448 58 c CA 1.152 57.065 56.329 -0.694 0.000 1.784 58 c CB -1.406 40.788 42.510 -0.527 0.000 1.776 58 c HN 0.742 nan 8.230 nan 0.000 0.547 59 S N -1.490 113.951 115.700 -0.431 0.000 2.651 59 S HA 0.309 4.779 4.470 0.000 0.000 0.246 59 S C 0.042 174.519 174.600 -0.204 0.000 1.039 59 S CA -0.458 57.585 58.200 -0.262 0.000 1.013 59 S CB 0.031 63.170 63.200 -0.102 0.000 0.861 59 S HN 0.686 nan 8.310 nan 0.000 0.485 60 Q N 0.916 120.525 119.800 -0.319 0.000 3.079 60 Q HA 0.458 4.798 4.340 0.000 0.000 0.199 60 Q C -0.638 175.254 176.000 -0.181 0.000 1.156 60 Q CA -0.990 54.498 55.803 -0.525 0.000 0.442 60 Q CB 0.181 28.309 28.738 -1.017 0.000 5.300 60 Q HN 0.101 nan 8.270 nan 0.000 0.308 61 K N 2.351 122.579 120.400 -0.286 0.000 2.294 61 K HA 0.047 4.367 4.320 0.000 0.000 0.288 61 K C -0.655 176.010 176.600 0.108 0.000 1.072 61 K CA 0.321 56.648 56.287 0.066 0.000 0.960 61 K CB -0.640 31.924 32.500 0.106 0.000 1.043 61 K HN 0.389 nan 8.250 nan 0.000 0.455 62 N N 3.546 122.328 118.700 0.137 0.000 2.468 62 N HA 0.112 4.852 4.740 0.000 0.000 0.265 62 N C -0.538 174.871 175.510 -0.169 0.000 1.199 62 N CA -0.064 52.893 53.050 -0.155 0.000 0.928 62 N CB 0.473 38.912 38.487 -0.080 0.000 1.059 62 N HN 0.358 nan 8.380 nan 0.000 0.467 63 V N 0.344 120.099 119.914 -0.265 0.000 3.160 63 V HA 0.789 4.909 4.120 0.000 0.000 0.310 63 V C -0.181 175.808 176.094 -0.175 0.000 1.181 63 V CA -1.231 60.972 62.300 -0.162 0.000 1.047 63 V CB 0.965 32.720 31.823 -0.114 0.000 1.068 63 V HN 0.672 nan 8.190 nan 0.000 0.441 64 A N 0.446 123.199 122.820 -0.111 0.000 2.462 64 A HA 0.525 4.845 4.320 0.000 0.000 0.243 64 A C 0.429 177.962 177.584 -0.085 0.000 1.076 64 A CA -0.020 51.962 52.037 -0.092 0.000 0.773 64 A CB -0.318 18.646 19.000 -0.061 0.000 1.010 64 A HN 1.176 nan 8.150 nan 0.000 0.493 65 c N 1.751 120.305 118.600 -0.076 0.000 2.604 65 c HA 0.230 4.800 4.570 0.000 0.000 0.396 65 c C 2.122 176.193 174.090 -0.031 0.000 1.282 65 c CA -0.318 55.982 56.329 -0.049 0.000 2.292 65 c CB 0.504 42.989 42.510 -0.041 0.000 2.633 65 c HN 1.127 nan 8.230 nan 0.000 0.620 66 K N 1.746 122.140 120.400 -0.010 0.000 2.218 66 K HA -0.195 4.125 4.320 0.000 0.000 0.205 66 K C 1.374 177.966 176.600 -0.012 0.000 1.046 66 K CA 2.279 58.565 56.287 -0.001 0.000 0.933 66 K CB -0.084 32.433 32.500 0.029 0.000 0.728 66 K HN 0.851 nan 8.250 nan 0.000 0.454 67 N N -1.962 116.723 118.700 -0.026 0.000 2.280 67 N HA 0.116 4.857 4.740 0.000 0.000 0.192 67 N C 0.911 176.399 175.510 -0.036 0.000 1.109 67 N CA 0.590 53.618 53.050 -0.037 0.000 0.855 67 N CB 1.011 39.459 38.487 -0.065 0.000 0.974 67 N HN 0.202 nan 8.380 nan 0.000 0.482 68 G N -1.012 107.768 108.800 -0.034 0.000 2.284 68 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 68 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 68 G C 0.015 174.893 174.900 -0.037 0.000 1.009 68 G CA -0.010 45.071 45.100 -0.033 0.000 0.625 68 G HN 0.354 nan 8.290 nan 0.000 0.501 69 Q N 0.542 120.317 119.800 -0.042 0.000 2.631 69 Q HA 0.451 4.791 4.340 0.000 0.000 0.210 69 Q C 1.043 177.009 176.000 -0.056 0.000 1.094 69 Q CA 1.124 56.903 55.803 -0.041 0.000 1.055 69 Q CB 0.173 28.889 28.738 -0.038 0.000 1.261 69 Q HN 0.782 nan 8.270 nan 0.000 0.615 70 T N -2.854 111.664 114.554 -0.059 0.000 3.337 70 T HA 0.091 4.441 4.350 0.000 0.000 0.299 70 T C 0.257 174.873 174.700 -0.141 0.000 0.998 70 T CA -0.549 61.493 62.100 -0.096 0.000 0.948 70 T CB -0.336 68.490 68.868 -0.070 0.000 1.170 70 T HN 0.560 nan 8.240 nan 0.000 0.508 71 N N 0.480 119.118 118.700 -0.103 0.000 2.376 71 N HA 0.187 4.927 4.740 0.000 0.000 0.249 71 N C -0.364 175.035 175.510 -0.185 0.000 1.140 71 N CA -0.420 52.588 53.050 -0.069 0.000 0.870 71 N CB -0.628 37.924 38.487 0.107 0.000 1.124 71 N HN 0.307 nan 8.380 nan 0.000 0.505 72 c N 0.447 118.832 118.600 -0.358 0.000 2.365 72 c HA 0.621 5.191 4.570 0.000 0.000 0.349 72 c C -0.722 173.018 174.090 -0.583 0.000 1.191 72 c CA -0.367 55.788 56.329 -0.289 0.000 2.114 72 c CB -0.084 42.333 42.510 -0.155 0.000 2.367 72 c HN 0.432 nan 8.230 nan 0.000 0.530 73 Y N 0.463 120.707 120.300 -0.094 0.000 2.504 73 Y HA 0.471 5.021 4.550 0.000 0.000 0.344 73 Y C -0.125 175.689 175.900 -0.142 0.000 1.023 73 Y CA -0.534 57.499 58.100 -0.112 0.000 1.020 73 Y CB 1.193 39.579 38.460 -0.123 0.000 1.282 73 Y HN 0.597 nan 8.280 nan 0.000 0.454 74 Q N 2.180 121.976 119.800 -0.007 0.000 2.293 74 Q HA 0.488 4.828 4.340 0.000 0.000 0.261 74 Q C -0.624 175.316 176.000 -0.100 0.000 0.960 74 Q CA -0.851 54.916 55.803 -0.059 0.000 0.882 74 Q CB 1.300 29.996 28.738 -0.070 0.000 1.275 74 Q HN 0.822 nan 8.270 nan 0.000 0.445 75 S N 3.283 118.952 115.700 -0.052 0.000 2.549 75 S HA 0.012 4.482 4.470 0.000 0.000 0.286 75 S C 0.493 175.118 174.600 0.042 0.000 1.314 75 S CA -0.337 57.840 58.200 -0.038 0.000 1.062 75 S CB 0.309 63.549 63.200 0.067 0.000 0.865 75 S HN 0.649 nan 8.310 nan 0.000 0.498 76 Y N 2.138 122.473 120.300 0.057 0.000 2.224 76 Y HA 0.038 4.588 4.550 0.000 0.000 0.289 76 Y C 1.713 177.713 175.900 0.167 0.000 1.146 76 Y CA 0.334 58.455 58.100 0.036 0.000 1.182 76 Y CB -0.776 37.705 38.460 0.035 0.000 0.983 76 Y HN 0.577 nan 8.280 nan 0.000 0.524 77 S N -0.391 115.530 115.700 0.368 0.000 2.608 77 S HA 0.331 4.801 4.470 0.000 0.000 0.291 77 S C 0.226 174.955 174.600 0.215 0.000 1.146 77 S CA -0.716 57.665 58.200 0.302 0.000 1.043 77 S CB 1.176 64.471 63.200 0.158 0.000 1.037 77 S HN 0.337 nan 8.310 nan 0.000 0.520 78 T N 0.763 115.213 114.554 -0.173 0.000 2.903 78 T HA 0.463 4.813 4.350 0.000 0.000 0.314 78 T C -0.122 174.531 174.700 -0.078 0.000 1.078 78 T CA -0.227 61.665 62.100 -0.346 0.000 1.114 78 T CB -0.039 68.615 68.868 -0.356 0.000 0.987 78 T HN 0.486 nan 8.240 nan 0.000 0.548 79 M N 1.937 121.513 119.600 -0.040 0.000 2.572 79 M HA 0.357 4.837 4.480 0.000 0.000 0.299 79 M C 0.114 176.437 176.300 0.037 0.000 1.205 79 M CA -0.989 54.324 55.300 0.022 0.000 0.876 79 M CB 2.681 35.313 32.600 0.054 0.000 1.728 79 M HN 0.877 nan 8.290 nan 0.000 0.458 80 S N 3.129 118.867 115.700 0.063 0.000 2.429 80 S HA 0.481 4.951 4.470 0.000 0.000 0.292 80 S C -0.386 174.336 174.600 0.204 0.000 1.183 80 S CA -0.685 57.571 58.200 0.094 0.000 1.088 80 S CB -0.847 62.396 63.200 0.071 0.000 1.018 80 S HN 0.612 nan 8.310 nan 0.000 0.511 81 I N 0.073 120.746 120.570 0.173 0.000 3.540 81 I HA 0.849 5.019 4.170 0.000 0.000 0.288 81 I C -0.583 175.654 176.117 0.200 0.000 1.169 81 I CA -1.036 60.368 61.300 0.174 0.000 1.038 81 I CB 2.055 40.117 38.000 0.104 0.000 1.338 81 I HN 0.386 nan 8.210 nan 0.000 0.507 82 T N 0.884 115.524 114.554 0.143 0.000 3.548 82 T HA 0.209 4.559 4.350 0.000 0.000 0.329 82 T C -1.398 173.376 174.700 0.123 0.000 0.960 82 T CA -0.445 61.741 62.100 0.145 0.000 1.041 82 T CB 0.696 69.691 68.868 0.212 0.000 1.065 82 T HN 0.555 nan 8.240 nan 0.000 0.459 83 D N 2.111 122.558 120.400 0.080 0.000 2.312 83 D HA 0.268 4.908 4.640 0.000 0.000 0.252 83 D C -0.298 176.062 176.300 0.100 0.000 1.150 83 D CA 0.011 54.044 54.000 0.055 0.000 0.870 83 D CB 0.946 41.775 40.800 0.048 0.000 1.153 83 D HN 0.504 nan 8.370 nan 0.000 0.457 84 c N 4.155 122.802 118.600 0.079 0.000 2.251 84 c HA 0.435 5.006 4.570 0.000 0.000 0.323 84 c C 0.587 174.777 174.090 0.166 0.000 1.241 84 c CA -0.777 55.620 56.329 0.113 0.000 1.601 84 c CB -0.111 42.401 42.510 0.005 0.000 2.251 84 c HN 0.480 nan 8.230 nan 0.000 0.488 85 R N 2.650 123.309 120.500 0.264 0.000 2.435 85 R HA 0.231 4.572 4.340 0.000 0.000 0.308 85 R C -0.119 176.337 176.300 0.260 0.000 0.975 85 R CA -0.274 55.978 56.100 0.253 0.000 0.867 85 R CB 0.738 31.115 30.300 0.129 0.000 1.171 85 R HN 0.877 nan 8.270 nan 0.000 0.470 86 E N 2.464 122.793 120.200 0.215 0.000 2.829 86 E HA -0.110 4.240 4.350 0.000 0.000 0.264 86 E C -0.201 176.344 176.600 -0.092 0.000 0.922 86 E CA 0.807 57.071 56.400 -0.226 0.000 0.960 86 E CB 0.617 30.171 29.700 -0.243 0.000 0.918 86 E HN 0.636 nan 8.360 nan 0.000 0.497 87 T N 1.090 115.570 114.554 -0.123 0.000 2.856 87 T HA 0.146 4.497 4.350 0.000 0.000 0.306 87 T C 1.313 175.982 174.700 -0.052 0.000 1.062 87 T CA -0.364 61.702 62.100 -0.056 0.000 1.083 87 T CB 1.397 70.234 68.868 -0.050 0.000 0.984 87 T HN 0.508 nan 8.240 nan 0.000 0.542 88 G N 0.170 108.955 108.800 -0.025 0.000 2.559 88 G HA2 -0.077 3.883 3.960 0.000 0.000 0.216 88 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 88 G C 1.451 176.337 174.900 -0.024 0.000 1.126 88 G CA 0.572 45.660 45.100 -0.019 0.000 0.778 88 G HN 0.943 nan 8.290 nan 0.000 0.543 89 S N -0.776 114.905 115.700 -0.031 0.000 2.511 89 S HA 0.290 4.760 4.470 0.000 0.000 0.214 89 S C 1.214 175.789 174.600 -0.042 0.000 0.997 89 S CA 0.396 58.578 58.200 -0.029 0.000 0.908 89 S CB 0.190 63.377 63.200 -0.023 0.000 0.803 89 S HN 0.251 nan 8.310 nan 0.000 0.504 90 S N 1.685 117.343 115.700 -0.070 0.000 2.572 90 S HA 0.366 4.836 4.470 0.000 0.000 0.267 90 S C -0.377 174.189 174.600 -0.058 0.000 1.361 90 S CA 0.006 58.147 58.200 -0.097 0.000 1.009 90 S CB 0.333 63.414 63.200 -0.198 0.000 0.888 90 S HN 0.554 nan 8.310 nan 0.000 0.553 91 K N 1.660 122.035 120.400 -0.041 0.000 2.578 91 K HA 0.110 4.430 4.320 0.000 0.000 0.263 91 K C -1.766 174.860 176.600 0.043 0.000 0.973 91 K CA -0.615 55.678 56.287 0.010 0.000 0.909 91 K CB 0.638 33.141 32.500 0.005 0.000 1.326 91 K HN 0.697 nan 8.250 nan 0.000 0.440 92 Y N 4.991 125.273 120.300 -0.031 0.000 2.805 92 Y HA 0.030 4.580 4.550 0.000 0.000 0.337 92 Y C -1.660 174.234 175.900 -0.009 0.000 1.252 92 Y CA -0.295 57.797 58.100 -0.013 0.000 1.515 92 Y CB 0.796 39.255 38.460 -0.003 0.000 1.305 92 Y HN 0.504 nan 8.280 nan 0.000 0.600 93 P HA 0.093 nan 4.420 nan 0.000 0.257 93 P C -0.835 176.270 177.300 -0.325 0.000 1.325 93 P CA 0.510 62.991 63.100 -1.031 0.000 0.850 93 P CB 0.283 31.390 31.700 -0.989 0.000 1.324 94 N N 0.423 119.021 118.700 -0.170 0.000 3.301 94 N HA 0.088 4.828 4.740 0.000 0.000 0.289 94 N C -0.442 175.043 175.510 -0.042 0.000 1.343 94 N CA -0.167 52.835 53.050 -0.081 0.000 1.136 94 N CB -0.156 38.289 38.487 -0.071 0.000 1.402 94 N HN 0.103 nan 8.380 nan 0.000 0.516 95 c N 1.110 119.711 118.600 0.000 0.000 2.657 95 c HA 0.545 5.115 4.570 0.000 0.000 0.420 95 c C 1.075 175.109 174.090 -0.093 0.000 1.323 95 c CA -0.638 55.669 56.329 -0.036 0.000 1.894 95 c CB -0.685 41.906 42.510 0.134 0.000 2.681 95 c HN 0.576 nan 8.230 nan 0.000 0.613 96 A N 2.768 125.375 122.820 -0.354 0.000 2.455 96 A HA 0.806 5.126 4.320 0.000 0.000 0.300 96 A C -1.533 175.776 177.584 -0.458 0.000 1.040 96 A CA -0.407 51.497 52.037 -0.222 0.000 0.697 96 A CB 0.829 19.762 19.000 -0.111 0.000 1.265 96 A HN 0.784 nan 8.150 nan 0.000 0.407 97 Y N 1.340 121.667 120.300 0.045 0.000 2.477 97 Y HA 0.510 5.060 4.550 0.001 0.000 0.347 97 Y C 0.263 176.198 175.900 0.058 0.000 0.981 97 Y CA -0.941 57.193 58.100 0.056 0.000 1.033 97 Y CB 1.989 40.494 38.460 0.076 0.000 1.245 97 Y HN 0.633 nan 8.280 nan 0.000 0.455 98 K N 2.007 122.528 120.400 0.202 0.000 2.234 98 K HA 0.312 4.632 4.320 0.000 0.000 0.282 98 K C -1.022 175.678 176.600 0.167 0.000 1.039 98 K CA -0.081 56.293 56.287 0.145 0.000 0.928 98 K CB 0.901 33.457 32.500 0.094 0.000 1.039 98 K HN 0.763 nan 8.250 nan 0.000 0.470 99 T N 3.790 118.430 114.554 0.143 0.000 2.728 99 T HA 0.221 4.571 4.350 0.000 0.000 0.296 99 T C -0.687 174.060 174.700 0.079 0.000 0.940 99 T CA -0.170 62.013 62.100 0.138 0.000 1.013 99 T CB 0.778 69.735 68.868 0.148 0.000 0.912 99 T HN 0.519 nan 8.240 nan 0.000 0.484 100 T N 4.670 119.266 114.554 0.070 0.000 2.847 100 T HA 0.370 4.720 4.350 0.000 0.000 0.291 100 T C -0.128 174.585 174.700 0.021 0.000 0.998 100 T CA -0.746 61.377 62.100 0.039 0.000 0.967 100 T CB 1.495 70.390 68.868 0.046 0.000 0.954 100 T HN 0.452 nan 8.240 nan 0.000 0.441 101 Q N 1.416 121.209 119.800 -0.011 0.000 2.227 101 Q HA 0.791 5.131 4.340 0.000 0.000 0.245 101 Q C -0.470 175.526 176.000 -0.007 0.000 0.926 101 Q CA -0.436 55.350 55.803 -0.028 0.000 0.895 101 Q CB 1.508 30.194 28.738 -0.086 0.000 1.230 101 Q HN 0.881 nan 8.270 nan 0.000 0.450 102 A N 2.175 124.998 122.820 0.006 0.000 2.608 102 A HA 0.533 4.853 4.320 0.000 0.000 0.292 102 A C -1.647 175.942 177.584 0.008 0.000 1.066 102 A CA -0.912 51.130 52.037 0.009 0.000 0.676 102 A CB 1.416 20.430 19.000 0.024 0.000 1.277 102 A HN 0.718 nan 8.150 nan 0.000 0.413 103 N N 1.677 120.371 118.700 -0.011 0.000 2.626 103 N HA 0.398 5.139 4.740 0.000 0.000 0.242 103 N C -1.231 174.237 175.510 -0.070 0.000 1.005 103 N CA -0.139 52.893 53.050 -0.031 0.000 0.905 103 N CB 1.296 39.759 38.487 -0.040 0.000 1.128 103 N HN 0.567 nan 8.380 nan 0.000 0.512 104 K N 0.668 121.027 120.400 -0.068 0.000 2.512 104 K HA 0.371 4.691 4.320 0.000 0.000 0.263 104 K C -0.761 175.767 176.600 -0.120 0.000 0.966 104 K CA -0.817 55.405 56.287 -0.108 0.000 0.851 104 K CB 2.117 34.614 32.500 -0.004 0.000 1.395 104 K HN 0.361 nan 8.250 nan 0.000 0.440 105 H N 2.024 121.114 119.070 0.033 0.000 2.764 105 H HA 0.153 4.710 4.556 0.000 0.000 0.341 105 H C 0.288 175.608 175.328 -0.013 0.000 1.072 105 H CA 0.175 56.233 56.048 0.017 0.000 1.444 105 H CB 0.355 30.126 29.762 0.015 0.000 1.458 105 H HN 0.493 nan 8.280 nan 0.000 0.572 106 I N 0.320 120.935 120.570 0.076 0.000 2.676 106 I HA 0.518 4.689 4.170 0.000 0.000 0.309 106 I C -0.321 175.696 176.117 -0.167 0.000 0.990 106 I CA -0.954 60.296 61.300 -0.083 0.000 1.168 106 I CB 1.458 39.421 38.000 -0.063 0.000 1.343 106 I HN 0.297 nan 8.210 nan 0.000 0.482 107 I N 5.042 125.395 120.570 -0.361 0.000 2.439 107 I HA 0.453 4.623 4.170 0.000 0.000 0.285 107 I C -0.535 175.350 176.117 -0.387 0.000 1.021 107 I CA -0.800 60.331 61.300 -0.281 0.000 1.091 107 I CB 1.962 39.838 38.000 -0.207 0.000 1.242 107 I HN 0.560 nan 8.210 nan 0.000 0.439 108 V N 2.750 122.538 119.914 -0.210 0.000 2.914 108 V HA 0.925 5.045 4.120 0.000 0.000 0.314 108 V C -0.109 175.970 176.094 -0.024 0.000 1.084 108 V CA -0.781 61.423 62.300 -0.159 0.000 0.963 108 V CB 1.788 33.543 31.823 -0.113 0.000 1.025 108 V HN 0.724 nan 8.190 nan 0.000 0.432 109 A N 2.362 125.198 122.820 0.026 0.000 2.289 109 A HA 0.692 5.012 4.320 0.000 0.000 0.298 109 A C 0.037 177.622 177.584 0.002 0.000 1.208 109 A CA -0.300 51.770 52.037 0.054 0.000 0.845 109 A CB -0.063 18.999 19.000 0.103 0.000 1.125 109 A HN 1.153 nan 8.150 nan 0.000 0.517 110 c N 1.821 120.393 118.600 -0.047 0.000 2.355 110 c HA 0.834 5.404 4.570 0.000 0.000 0.332 110 c C 0.299 174.194 174.090 -0.325 0.000 1.255 110 c CA -0.434 55.676 56.329 -0.364 0.000 1.792 110 c CB 0.370 42.354 42.510 -0.876 0.000 2.300 110 c HN 0.960 nan 8.230 nan 0.000 0.515 111 E N 0.488 120.556 120.200 -0.221 0.000 2.372 111 E HA 0.545 4.895 4.350 0.000 0.000 0.279 111 E C -0.202 176.486 176.600 0.146 0.000 0.946 111 E CA 0.203 56.657 56.400 0.089 0.000 0.769 111 E CB 2.091 31.837 29.700 0.076 0.000 1.230 111 E HN 1.322 nan 8.360 nan 0.000 0.442 112 G N 2.429 111.379 108.800 0.250 0.000 2.685 112 G HA2 -0.214 3.747 3.960 0.000 0.000 0.387 112 G HA3 -0.214 3.747 3.960 0.000 0.000 0.387 112 G C -1.049 173.964 174.900 0.190 0.000 1.324 112 G CA -0.236 44.964 45.100 0.165 0.000 0.878 112 G HN 0.633 nan 8.290 nan 0.000 0.527 113 N N 0.770 119.534 118.700 0.105 0.000 2.504 113 N HA 0.582 5.322 4.740 0.000 0.000 0.280 113 N C -2.198 173.346 175.510 0.056 0.000 1.052 113 N CA -1.221 51.878 53.050 0.082 0.000 0.887 113 N CB 1.274 39.789 38.487 0.046 0.000 1.323 113 N HN 0.573 nan 8.380 nan 0.000 0.509 114 P HA 0.048 nan 4.420 nan 0.000 0.272 114 P C -1.126 176.251 177.300 0.127 0.000 1.223 114 P CA -0.073 63.071 63.100 0.075 0.000 0.784 114 P CB 0.356 32.083 31.700 0.045 0.000 0.923 115 Y N 2.590 122.876 120.300 -0.022 0.000 2.624 115 Y HA 0.349 4.899 4.550 0.000 0.000 0.354 115 Y C 0.150 176.026 175.900 -0.040 0.000 1.051 115 Y CA -0.496 57.587 58.100 -0.028 0.000 1.377 115 Y CB -0.458 37.973 38.460 -0.049 0.000 1.168 115 Y HN 0.211 nan 8.280 nan 0.000 0.525 116 V N 4.044 123.858 119.914 -0.166 0.000 3.141 116 V HA 0.752 4.872 4.120 0.000 0.000 0.312 116 V C -2.938 173.041 176.094 -0.191 0.000 1.157 116 V CA -3.354 58.850 62.300 -0.159 0.000 1.041 116 V CB 2.002 33.792 31.823 -0.056 0.000 1.071 116 V HN 0.424 nan 8.190 nan 0.000 0.441 117 P HA 0.346 nan 4.420 nan 0.000 0.271 117 P C 0.344 177.628 177.300 -0.027 0.000 1.216 117 P CA 0.205 63.259 63.100 -0.077 0.000 0.771 117 P CB 1.042 32.717 31.700 -0.041 0.000 0.864 118 V N -0.783 119.136 119.914 0.009 0.000 3.382 118 V HA 0.403 4.523 4.120 0.000 0.000 0.296 118 V C -0.155 176.017 176.094 0.128 0.000 1.529 118 V CA 0.146 62.474 62.300 0.047 0.000 1.048 118 V CB -0.784 31.060 31.823 0.034 0.000 0.878 118 V HN 0.575 nan 8.190 nan 0.000 0.442 119 H N -0.086 118.988 119.070 0.006 0.000 3.086 119 H HA 0.562 5.118 4.556 0.000 0.000 0.353 119 H C -1.979 173.385 175.328 0.059 0.000 1.134 119 H CA -0.778 55.289 56.048 0.032 0.000 1.248 119 H CB 1.861 31.628 29.762 0.008 0.000 1.878 119 H HN 0.158 nan 8.280 nan 0.000 0.527 120 F N 4.334 123.906 119.950 -0.631 0.000 2.411 120 F HA 0.229 4.756 4.527 0.000 0.000 0.355 120 F C 0.450 175.818 175.800 -0.720 0.000 1.117 120 F CA -0.012 57.694 58.000 -0.490 0.000 1.139 120 F CB 1.028 39.827 39.000 -0.335 0.000 1.120 120 F HN 0.784 nan 8.300 nan 0.000 0.493 121 D N 3.431 123.447 120.400 -0.640 0.000 2.431 121 D HA 0.427 5.067 4.640 0.000 0.000 0.235 121 D C -0.415 175.748 176.300 -0.228 0.000 0.980 121 D CA 0.940 54.773 54.000 -0.277 0.000 0.912 121 D CB 0.579 41.317 40.800 -0.104 0.000 1.056 121 D HN 0.626 nan 8.370 nan 0.000 0.494 122 A N -0.986 121.541 122.820 -0.489 0.000 2.522 122 A HA 0.565 4.885 4.320 0.000 0.000 0.291 122 A C -1.564 175.842 177.584 -0.296 0.000 1.039 122 A CA -0.296 51.607 52.037 -0.224 0.000 0.643 122 A CB 0.704 19.645 19.000 -0.099 0.000 1.310 122 A HN 0.212 nan 8.150 nan 0.000 0.436 123 S N -0.337 115.351 115.700 -0.019 0.000 2.614 123 S HA 0.811 5.282 4.470 0.000 0.000 0.288 123 S C -0.278 174.355 174.600 0.055 0.000 1.137 123 S CA 0.007 58.232 58.200 0.041 0.000 0.992 123 S CB 0.788 64.100 63.200 0.187 0.000 1.026 123 S HN 2.292 nan 8.310 nan 0.000 0.486 124 V N 0.000 119.956 119.914 0.071 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.354 62.300 0.090 0.000 1.235 124 V CB 0.000 31.870 31.823 0.079 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556