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 3hms_1_A DATA FIRST_RESID 36 DATA SEQUENCE RNTIHEFKKS AKTTLIKIDP ALKIKTKKVN TADQcANRcT RNKGLPFTcK DATA SEQUENCE AFVFDKARKQ cLWFPFNSMS SGVKKEFGHE FDLYENKDYI R 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.319 176.300 0.031 0.000 0.893 36 R CA 0.000 56.115 56.100 0.026 0.000 0.921 36 R CB 0.000 30.309 30.300 0.015 0.000 0.687 37 N N 2.201 120.925 118.700 0.038 0.000 2.518 37 N HA 0.086 4.842 4.740 0.026 0.000 0.266 37 N C 0.159 175.710 175.510 0.068 0.000 1.196 37 N CA 1.104 54.167 53.050 0.022 0.000 0.947 37 N CB 1.589 40.072 38.487 -0.007 0.000 1.098 37 N HN 0.519 nan 8.380 nan 0.000 0.450 38 T N -2.055 112.537 114.554 0.062 0.000 3.129 38 T HA 0.197 4.563 4.350 0.026 0.000 0.267 38 T C 1.546 176.390 174.700 0.239 0.000 1.018 38 T CA -0.339 61.853 62.100 0.154 0.000 0.903 38 T CB -0.303 68.675 68.868 0.183 0.000 1.067 38 T HN 0.473 nan 8.240 nan 0.000 0.549 39 I N 1.123 121.709 120.570 0.027 0.000 2.700 39 I HA -0.129 4.057 4.170 0.026 0.000 0.261 39 I C 1.666 177.856 176.117 0.122 0.000 1.219 39 I CA 1.140 62.438 61.300 -0.004 0.000 1.463 39 I CB -0.041 37.775 38.000 -0.306 0.000 1.092 39 I HN 0.378 nan 8.210 nan 0.000 0.452 40 H N 0.026 119.241 119.070 0.242 0.000 2.555 40 H HA -0.013 4.559 4.556 0.026 0.000 0.269 40 H C 1.523 176.966 175.328 0.192 0.000 0.988 40 H CA 0.501 56.667 56.048 0.196 0.000 1.178 40 H CB 0.090 29.920 29.762 0.114 0.000 1.373 40 H HN 0.426 nan 8.280 nan 0.000 0.588 41 E N 0.053 120.433 120.200 0.299 0.000 2.502 41 E HA 0.023 4.389 4.350 0.026 0.000 0.194 41 E C -0.657 175.885 176.600 -0.098 0.000 1.062 41 E CA 0.038 56.470 56.400 0.054 0.000 0.867 41 E CB 0.354 29.999 29.700 -0.093 0.000 0.888 41 E HN 0.283 nan 8.360 nan 0.000 0.510 42 F N 0.792 120.825 119.950 0.138 0.000 2.492 42 F HA 0.306 4.849 4.527 0.027 0.000 0.327 42 F C 0.352 176.228 175.800 0.126 0.000 1.079 42 F CA -1.143 56.947 58.000 0.150 0.000 0.967 42 F CB 1.139 40.267 39.000 0.213 0.000 1.169 42 F HN -0.367 nan 8.300 nan 0.000 0.472 43 K N 3.333 123.881 120.400 0.248 0.000 2.248 43 K HA 0.252 4.588 4.320 0.026 0.000 0.281 43 K C -0.622 176.016 176.600 0.062 0.000 1.054 43 K CA -0.541 55.823 56.287 0.128 0.000 0.903 43 K CB 0.773 33.319 32.500 0.077 0.000 1.077 43 K HN 0.685 nan 8.250 nan 0.000 0.474 44 K N 2.472 122.851 120.400 -0.034 0.000 2.172 44 K HA 0.182 4.517 4.320 0.026 0.000 0.276 44 K C -1.145 175.329 176.600 -0.211 0.000 1.013 44 K CA -0.455 55.656 56.287 -0.294 0.000 0.913 44 K CB 1.231 33.506 32.500 -0.375 0.000 1.055 44 K HN 0.490 nan 8.250 nan 0.000 0.461 45 S N 2.402 117.947 115.700 -0.258 0.000 2.622 45 S HA 0.341 4.827 4.470 0.026 0.000 0.283 45 S C -0.641 173.857 174.600 -0.170 0.000 1.197 45 S CA -0.748 57.367 58.200 -0.143 0.000 1.146 45 S CB 1.324 64.476 63.200 -0.079 0.000 1.007 45 S HN 0.752 nan 8.310 nan 0.000 0.478 46 A N 2.867 125.604 122.820 -0.138 0.000 2.466 46 A HA 0.431 4.767 4.320 0.026 0.000 0.238 46 A C 0.686 178.195 177.584 -0.126 0.000 1.074 46 A CA -0.108 51.855 52.037 -0.123 0.000 0.774 46 A CB -0.167 18.789 19.000 -0.073 0.000 1.015 46 A HN 0.865 nan 8.150 nan 0.000 0.498 47 K N -0.210 120.085 120.400 -0.175 0.000 3.156 47 K HA -0.156 4.180 4.320 0.026 0.000 0.266 47 K C -0.489 175.883 176.600 -0.380 0.000 0.966 47 K CA 1.298 57.353 56.287 -0.387 0.000 0.719 47 K CB -2.017 30.116 32.500 -0.612 0.000 1.333 47 K HN 0.799 nan 8.250 nan 0.000 0.468 48 T N -0.763 113.703 114.554 -0.146 0.000 2.916 48 T HA 0.462 4.828 4.350 0.026 0.000 0.305 48 T C -0.587 174.102 174.700 -0.018 0.000 1.119 48 T CA -0.601 61.457 62.100 -0.070 0.000 1.008 48 T CB 2.570 71.415 68.868 -0.038 0.000 1.129 48 T HN 0.181 nan 8.240 nan 0.000 0.480 49 T N 1.330 115.854 114.554 -0.050 0.000 2.812 49 T HA 0.786 5.152 4.350 0.026 0.000 0.294 49 T C -1.746 172.919 174.700 -0.059 0.000 1.159 49 T CA -0.672 61.366 62.100 -0.103 0.000 1.008 49 T CB 0.942 69.531 68.868 -0.464 0.000 1.289 49 T HN 0.436 nan 8.240 nan 0.000 0.514 50 L N 2.781 123.978 121.223 -0.044 0.000 2.346 50 L HA 0.619 4.975 4.340 0.026 0.000 0.276 50 L C -0.748 176.013 176.870 -0.182 0.000 1.006 50 L CA -1.183 53.591 54.840 -0.111 0.000 0.817 50 L CB 1.802 43.780 42.059 -0.135 0.000 1.272 50 L HN 0.497 nan 8.230 nan 0.000 0.421 51 I N 3.172 123.640 120.570 -0.170 0.000 2.378 51 I HA 0.253 4.439 4.170 0.026 0.000 0.291 51 I C 0.035 176.012 176.117 -0.233 0.000 0.992 51 I CA -0.731 60.471 61.300 -0.163 0.000 1.154 51 I CB 1.702 39.634 38.000 -0.113 0.000 1.315 51 I HN 0.602 nan 8.210 nan 0.000 0.448 52 K N 5.928 126.183 120.400 -0.241 0.000 2.227 52 K HA 0.473 4.809 4.320 0.026 0.000 0.280 52 K C -0.043 176.427 176.600 -0.216 0.000 1.041 52 K CA -0.565 55.516 56.287 -0.343 0.000 0.905 52 K CB 1.792 34.084 32.500 -0.348 0.000 1.068 52 K HN 0.316 nan 8.250 nan 0.000 0.470 53 I N 0.612 121.048 120.570 -0.223 0.000 2.927 53 I HA -0.039 4.146 4.170 0.026 0.000 0.268 53 I C 0.536 176.574 176.117 -0.132 0.000 1.153 53 I CA 0.466 61.678 61.300 -0.146 0.000 1.459 53 I CB -0.687 37.235 38.000 -0.130 0.000 1.149 53 I HN 0.867 nan 8.210 nan 0.000 0.443 54 D N 3.318 123.616 120.400 -0.170 0.000 2.382 54 D HA 0.032 4.687 4.640 0.026 0.000 0.259 54 D C -1.681 174.556 176.300 -0.105 0.000 1.224 54 D CA -1.425 52.495 54.000 -0.133 0.000 0.894 54 D CB 2.193 42.898 40.800 -0.159 0.000 1.127 54 D HN -0.028 nan 8.370 nan 0.000 0.487 55 P HA -0.075 nan 4.420 nan 0.000 0.220 55 P C 0.894 178.180 177.300 -0.023 0.000 1.148 55 P CA 0.935 64.013 63.100 -0.036 0.000 0.803 55 P CB 0.252 31.938 31.700 -0.025 0.000 0.782 56 A N -0.786 122.016 122.820 -0.031 0.000 1.969 56 A HA -0.068 4.268 4.320 0.026 0.000 0.218 56 A C 1.115 178.696 177.584 -0.005 0.000 1.169 56 A CA 0.641 52.669 52.037 -0.013 0.000 0.635 56 A CB -1.247 17.741 19.000 -0.019 0.000 0.810 56 A HN 0.125 nan 8.150 nan 0.000 0.445 57 L N 0.858 122.061 121.223 -0.033 0.000 2.456 57 L HA 0.153 4.509 4.340 0.026 0.000 0.272 57 L C 0.447 177.355 176.870 0.064 0.000 1.189 57 L CA -0.063 54.775 54.840 -0.004 0.000 0.846 57 L CB 0.549 42.536 42.059 -0.121 0.000 1.111 57 L HN 0.443 nan 8.230 nan 0.000 0.475 58 K N 3.341 123.796 120.400 0.091 0.000 2.221 58 K HA 0.858 5.194 4.320 0.026 0.000 0.243 58 K C -1.025 175.663 176.600 0.147 0.000 0.968 58 K CA -0.851 55.513 56.287 0.129 0.000 0.846 58 K CB 2.411 35.009 32.500 0.164 0.000 1.141 58 K HN 0.405 nan 8.250 nan 0.000 0.434 59 I N 0.400 121.124 120.570 0.256 0.000 2.894 59 I HA 0.350 4.536 4.170 0.026 0.000 0.302 59 I C -1.279 175.080 176.117 0.404 0.000 1.188 59 I CA -1.124 60.387 61.300 0.351 0.000 1.014 59 I CB 2.640 40.876 38.000 0.394 0.000 1.242 59 I HN 0.613 nan 8.210 nan 0.000 0.430 60 K N 2.102 122.798 120.400 0.494 0.000 2.371 60 K HA 0.726 5.061 4.320 0.026 0.000 0.251 60 K C -1.094 175.743 176.600 0.396 0.000 0.934 60 K CA -0.349 56.201 56.287 0.439 0.000 0.798 60 K CB 2.192 34.962 32.500 0.451 0.000 1.204 60 K HN 0.624 nan 8.250 nan 0.000 0.427 61 T N 2.044 116.759 114.554 0.269 0.000 2.903 61 T HA 0.773 5.139 4.350 0.026 0.000 0.299 61 T C -1.790 172.965 174.700 0.090 0.000 1.093 61 T CA -0.590 61.549 62.100 0.065 0.000 1.002 61 T CB 0.879 69.762 68.868 0.025 0.000 1.127 61 T HN 0.509 nan 8.240 nan 0.000 0.488 62 K N 1.839 122.189 120.400 -0.084 0.000 2.589 62 K HA 0.400 4.736 4.320 0.026 0.000 0.265 62 K C -1.465 175.085 176.600 -0.083 0.000 0.935 62 K CA -0.621 55.673 56.287 0.013 0.000 0.850 62 K CB 1.516 34.156 32.500 0.233 0.000 1.372 62 K HN 0.521 nan 8.250 nan 0.000 0.420 63 K N 1.591 121.976 120.400 -0.024 0.000 2.218 63 K HA 0.553 4.889 4.320 0.026 0.000 0.276 63 K C -0.285 176.317 176.600 0.004 0.000 1.022 63 K CA -0.766 55.503 56.287 -0.030 0.000 0.946 63 K CB 1.079 33.568 32.500 -0.018 0.000 1.000 63 K HN 0.419 nan 8.250 nan 0.000 0.468 64 V N -1.257 118.673 119.914 0.027 0.000 3.182 64 V HA 0.326 4.462 4.120 0.026 0.000 0.308 64 V C 0.229 176.368 176.094 0.075 0.000 1.240 64 V CA -1.003 61.322 62.300 0.043 0.000 1.063 64 V CB 1.932 33.767 31.823 0.020 0.000 1.076 64 V HN 0.640 nan 8.190 nan 0.000 0.446 65 N N 0.796 119.520 118.700 0.039 0.000 2.333 65 N HA 0.079 4.835 4.740 0.026 0.000 0.178 65 N C 0.698 176.236 175.510 0.047 0.000 1.018 65 N CA 1.492 54.568 53.050 0.043 0.000 0.882 65 N CB 0.257 38.749 38.487 0.009 0.000 0.984 65 N HN 1.054 nan 8.380 nan 0.000 0.434 66 T N -4.281 110.241 114.554 -0.052 0.000 2.864 66 T HA 0.652 5.018 4.350 0.026 0.000 0.299 66 T C 0.752 175.099 174.700 -0.589 0.000 1.166 66 T CA -0.489 61.473 62.100 -0.230 0.000 1.007 66 T CB 1.969 70.722 68.868 -0.193 0.000 1.219 66 T HN -0.056 nan 8.240 nan 0.000 0.506 67 A N 0.456 122.652 122.820 -1.040 0.000 2.015 67 A HA 0.005 4.341 4.320 0.026 0.000 0.219 67 A C 1.851 178.989 177.584 -0.744 0.000 1.163 67 A CA 1.434 52.720 52.037 -1.253 0.000 0.646 67 A CB -0.929 17.388 19.000 -1.139 0.000 0.806 67 A HN 0.917 nan 8.150 nan 0.000 0.448 68 D N -0.322 119.778 120.400 -0.501 0.000 2.144 68 D HA -0.162 4.494 4.640 0.026 0.000 0.199 68 D C 2.036 178.137 176.300 -0.331 0.000 0.984 68 D CA 1.399 55.180 54.000 -0.364 0.000 0.834 68 D CB -0.166 40.495 40.800 -0.231 0.000 0.955 68 D HN 0.627 nan 8.370 nan 0.000 0.465 69 Q N -0.044 119.578 119.800 -0.296 0.000 2.119 69 Q HA -0.118 4.238 4.340 0.026 0.000 0.201 69 Q C 2.416 178.284 176.000 -0.220 0.000 0.972 69 Q CA 0.783 56.470 55.803 -0.194 0.000 0.847 69 Q CB -0.155 28.511 28.738 -0.119 0.000 0.903 69 Q HN 0.276 nan 8.270 nan 0.000 0.433 70 c N 0.100 118.430 118.600 -0.451 0.000 2.429 70 c HA -0.098 4.488 4.570 0.026 0.000 0.277 70 c C 2.805 176.365 174.090 -0.883 0.000 1.262 70 c CA 1.050 56.971 56.329 -0.680 0.000 1.733 70 c CB -0.950 40.864 42.510 -1.159 0.000 2.010 70 c HN 0.619 nan 8.230 nan 0.000 0.483 71 A N 0.816 122.999 122.820 -1.061 0.000 1.873 71 A HA -0.130 4.206 4.320 0.026 0.000 0.215 71 A C 1.949 179.444 177.584 -0.148 0.000 1.186 71 A CA 1.986 53.613 52.037 -0.683 0.000 0.616 71 A CB -0.701 17.994 19.000 -0.509 0.000 0.823 71 A HN 0.701 nan 8.150 nan 0.000 0.442 72 N N -0.062 118.553 118.700 -0.143 0.000 2.166 72 N HA -0.119 4.637 4.740 0.026 0.000 0.186 72 N C 1.772 177.251 175.510 -0.052 0.000 1.019 72 N CA 1.252 54.274 53.050 -0.048 0.000 0.856 72 N CB -0.432 38.016 38.487 -0.065 0.000 0.993 72 N HN 0.512 nan 8.380 nan 0.000 0.426 73 R N -0.049 120.403 120.500 -0.081 0.000 2.115 73 R HA 0.022 4.378 4.340 0.026 0.000 0.226 73 R C 2.334 178.468 176.300 -0.278 0.000 1.100 73 R CA 0.627 56.614 56.100 -0.187 0.000 0.980 73 R CB -0.550 29.626 30.300 -0.206 0.000 0.875 73 R HN 0.282 nan 8.270 nan 0.000 0.445 74 c N 0.941 119.487 118.600 -0.090 0.000 2.453 74 c HA -0.099 4.486 4.570 0.026 0.000 0.277 74 c C 3.025 177.197 174.090 0.137 0.000 1.262 74 c CA 1.746 58.102 56.329 0.044 0.000 1.718 74 c CB -0.884 41.887 42.510 0.435 0.000 2.031 74 c HN 0.645 nan 8.230 nan 0.000 0.480 75 T N -1.084 113.599 114.554 0.214 0.000 2.821 75 T HA -0.108 4.257 4.350 0.026 0.000 0.267 75 T C 1.901 176.638 174.700 0.061 0.000 1.046 75 T CA 1.208 63.413 62.100 0.176 0.000 1.139 75 T CB -0.551 68.433 68.868 0.193 0.000 0.871 75 T HN 0.662 nan 8.240 nan 0.000 0.454 76 R N 1.147 121.646 120.500 -0.002 0.000 2.148 76 R HA 0.122 4.478 4.340 0.026 0.000 0.223 76 R C 1.563 177.813 176.300 -0.083 0.000 1.088 76 R CA 0.691 56.765 56.100 -0.043 0.000 0.985 76 R CB -0.466 29.793 30.300 -0.068 0.000 0.880 76 R HN 0.462 nan 8.270 nan 0.000 0.451 77 N N 0.355 118.972 118.700 -0.137 0.000 2.690 77 N HA -0.259 4.497 4.740 0.026 0.000 0.249 77 N C 0.318 175.691 175.510 -0.228 0.000 1.125 77 N CA 1.339 54.267 53.050 -0.204 0.000 0.794 77 N CB -0.495 37.927 38.487 -0.108 0.000 1.152 77 N HN 0.273 nan 8.380 nan 0.000 0.571 78 K N -1.296 118.985 120.400 -0.198 0.000 2.074 78 K HA -0.089 4.247 4.320 0.026 0.000 0.209 78 K C 1.527 178.000 176.600 -0.212 0.000 1.048 78 K CA 1.521 57.705 56.287 -0.172 0.000 0.926 78 K CB -0.297 32.121 32.500 -0.137 0.000 0.713 78 K HN 0.384 nan 8.250 nan 0.000 0.444 79 G N 0.762 109.389 108.800 -0.290 0.000 3.959 79 G HA2 0.313 4.289 3.960 0.026 0.000 0.298 79 G HA3 0.313 4.289 3.960 0.026 0.000 0.298 79 G C -0.365 174.295 174.900 -0.400 0.000 1.211 79 G CA -0.339 44.584 45.100 -0.296 0.000 1.001 79 G HN -0.034 nan 8.290 nan 0.000 0.561 80 L N 0.895 121.839 121.223 -0.465 0.000 2.381 80 L HA 0.383 4.739 4.340 0.026 0.000 0.274 80 L C -1.805 174.688 176.870 -0.628 0.000 0.988 80 L CA -2.174 52.249 54.840 -0.694 0.000 0.824 80 L CB 3.217 44.715 42.059 -0.936 0.000 1.263 80 L HN -0.114 nan 8.230 nan 0.000 0.410 81 P HA 0.033 nan 4.420 nan 0.000 0.269 81 P C -0.889 176.346 177.300 -0.109 0.000 1.461 81 P CA 0.402 63.344 63.100 -0.264 0.000 0.809 81 P CB -0.473 31.174 31.700 -0.089 0.000 1.503 82 F N -4.969 114.964 119.950 -0.029 0.000 2.900 82 F HA 0.406 4.954 4.527 0.034 0.000 0.321 82 F C -0.966 174.808 175.800 -0.042 0.000 1.160 82 F CA -1.421 56.567 58.000 -0.020 0.000 0.890 82 F CB -0.185 38.818 39.000 0.006 0.000 1.334 82 F HN -0.503 nan 8.300 nan 0.000 0.459 83 T N 1.707 116.450 114.554 0.316 0.000 2.727 83 T HA 0.264 4.630 4.350 0.026 0.000 0.295 83 T C -0.297 174.543 174.700 0.234 0.000 0.915 83 T CA -0.147 62.046 62.100 0.155 0.000 1.066 83 T CB 0.135 69.017 68.868 0.023 0.000 0.891 83 T HN 0.860 nan 8.240 nan 0.000 0.516 84 c N 5.248 123.991 118.600 0.239 0.000 2.627 84 c HA 0.228 4.814 4.570 0.026 0.000 0.404 84 c C 1.462 175.635 174.090 0.138 0.000 1.340 84 c CA -0.147 56.359 56.329 0.296 0.000 1.758 84 c CB -1.038 41.628 42.510 0.259 0.000 2.501 84 c HN 0.954 nan 8.230 nan 0.000 0.588 85 K N 3.458 123.891 120.400 0.055 0.000 2.391 85 K HA 0.424 4.760 4.320 0.026 0.000 0.197 85 K C 0.307 177.089 176.600 0.303 0.000 1.087 85 K CA 0.414 56.689 56.287 -0.020 0.000 1.012 85 K CB 0.584 32.925 32.500 -0.265 0.000 0.925 85 K HN 0.766 nan 8.250 nan 0.000 0.547 86 A N 1.011 124.040 122.820 0.349 0.000 2.566 86 A HA 0.632 4.968 4.320 0.026 0.000 0.290 86 A C -1.855 175.900 177.584 0.285 0.000 1.071 86 A CA -0.902 51.375 52.037 0.400 0.000 0.658 86 A CB 0.765 19.958 19.000 0.322 0.000 1.285 86 A HN 0.156 nan 8.150 nan 0.000 0.427 87 F N -1.520 118.455 119.950 0.041 0.000 2.668 87 F HA 0.819 5.360 4.527 0.024 0.000 0.309 87 F C -1.492 174.199 175.800 -0.181 0.000 1.117 87 F CA -1.164 56.622 58.000 -0.355 0.000 0.951 87 F CB 1.107 39.932 39.000 -0.293 0.000 1.323 87 F HN 0.479 nan 8.300 nan 0.000 0.451 88 V N 2.437 122.286 119.914 -0.108 0.000 2.628 88 V HA 0.508 4.644 4.120 0.026 0.000 0.306 88 V C -1.424 174.851 176.094 0.302 0.000 1.045 88 V CA -0.674 61.697 62.300 0.119 0.000 0.905 88 V CB 1.915 33.802 31.823 0.106 0.000 0.997 88 V HN 0.731 nan 8.190 nan 0.000 0.436 89 F N 3.890 123.989 119.950 0.247 0.000 2.426 89 F HA 0.482 5.023 4.527 0.024 0.000 0.348 89 F C -0.049 175.865 175.800 0.191 0.000 1.124 89 F CA -1.084 57.022 58.000 0.177 0.000 1.008 89 F CB 1.287 40.421 39.000 0.224 0.000 1.139 89 F HN 0.526 nan 8.300 nan 0.000 0.452 90 D N 6.142 126.318 120.400 -0.374 0.000 2.393 90 D HA 0.119 4.775 4.640 0.026 0.000 0.232 90 D C 0.712 176.517 176.300 -0.826 0.000 1.192 90 D CA 0.044 53.832 54.000 -0.353 0.000 0.882 90 D CB 1.013 41.721 40.800 -0.153 0.000 1.038 90 D HN 0.689 nan 8.370 nan 0.000 0.499 91 K N 2.306 122.343 120.400 -0.605 0.000 2.103 91 K HA -0.141 4.195 4.320 0.026 0.000 0.207 91 K C 1.822 178.230 176.600 -0.320 0.000 1.048 91 K CA 1.399 57.427 56.287 -0.433 0.000 0.930 91 K CB 0.111 32.546 32.500 -0.109 0.000 0.716 91 K HN 0.384 nan 8.250 nan 0.000 0.444 92 A N 1.419 124.053 122.820 -0.309 0.000 1.897 92 A HA -0.078 4.258 4.320 0.026 0.000 0.215 92 A C 1.919 179.385 177.584 -0.195 0.000 1.181 92 A CA 1.070 52.978 52.037 -0.215 0.000 0.620 92 A CB -0.165 18.707 19.000 -0.213 0.000 0.821 92 A HN 0.164 nan 8.150 nan 0.000 0.443 93 R N -1.231 119.126 120.500 -0.239 0.000 2.300 93 R HA 0.088 4.443 4.340 0.026 0.000 0.199 93 R C -0.241 175.939 176.300 -0.200 0.000 0.920 93 R CA 0.083 56.076 56.100 -0.177 0.000 1.046 93 R CB 0.261 30.478 30.300 -0.138 0.000 0.984 93 R HN 0.161 nan 8.270 nan 0.000 0.493 94 K N 1.337 121.530 120.400 -0.345 0.000 3.096 94 K HA -0.220 4.116 4.320 0.026 0.000 0.266 94 K C -0.587 175.876 176.600 -0.230 0.000 1.043 94 K CA 0.793 56.894 56.287 -0.310 0.000 0.758 94 K CB -1.637 30.841 32.500 -0.037 0.000 1.260 94 K HN 0.464 nan 8.250 nan 0.000 0.481 95 Q N -0.169 119.412 119.800 -0.366 0.000 2.309 95 Q HA 0.395 4.751 4.340 0.026 0.000 0.264 95 Q C -0.851 175.024 176.000 -0.208 0.000 1.008 95 Q CA -0.674 55.003 55.803 -0.210 0.000 0.853 95 Q CB 1.893 30.545 28.738 -0.143 0.000 1.314 95 Q HN 0.398 nan 8.270 nan 0.000 0.448 96 c N 5.696 124.116 118.600 -0.301 0.000 2.295 96 c HA 0.596 5.182 4.570 0.026 0.000 0.331 96 c C -0.805 172.831 174.090 -0.757 0.000 1.280 96 c CA -0.553 55.427 56.329 -0.582 0.000 1.746 96 c CB -0.703 41.197 42.510 -1.017 0.000 2.328 96 c HN 0.804 nan 8.230 nan 0.000 0.521 97 L N 6.917 127.775 121.223 -0.608 0.000 2.318 97 L HA 0.471 4.827 4.340 0.026 0.000 0.277 97 L C -0.492 175.895 176.870 -0.804 0.000 1.008 97 L CA -0.337 54.192 54.840 -0.517 0.000 0.846 97 L CB 0.608 42.490 42.059 -0.296 0.000 1.220 97 L HN 0.620 nan 8.230 nan 0.000 0.423 98 W N 3.245 124.361 121.300 -0.307 0.000 2.390 98 W HA 0.457 5.130 4.660 0.021 0.000 0.312 98 W C -0.668 175.742 176.519 -0.182 0.000 1.123 98 W CA -0.541 56.669 57.345 -0.225 0.000 1.202 98 W CB 1.404 30.897 29.460 0.056 0.000 1.251 98 W HN 0.201 nan 8.180 nan 0.000 0.511 99 F N 3.000 122.988 119.950 0.064 0.000 2.532 99 F HA 0.349 4.889 4.527 0.022 0.000 0.321 99 F C -1.491 173.910 175.800 -0.665 0.000 1.089 99 F CA -3.386 54.231 58.000 -0.638 0.000 0.926 99 F CB 1.067 39.278 39.000 -1.316 0.000 1.168 99 F HN 0.041 nan 8.300 nan 0.000 0.459 100 P HA 0.140 nan 4.420 nan 0.000 0.254 100 P C -0.967 176.219 177.300 -0.190 0.000 1.494 100 P CA 0.348 63.120 63.100 -0.546 0.000 0.961 100 P CB -0.150 31.025 31.700 -0.874 0.000 1.493 101 F N -1.318 118.596 119.950 -0.059 0.000 2.745 101 F HA 0.685 5.212 4.527 0.000 0.000 0.316 101 F C -0.802 175.022 175.800 0.041 0.000 1.155 101 F CA -1.438 56.530 58.000 -0.052 0.000 0.937 101 F CB 0.268 39.197 39.000 -0.118 0.000 1.361 101 F HN -0.235 nan 8.300 nan 0.000 0.472 102 N N -1.489 117.426 118.700 0.357 0.000 3.343 102 N HA 0.348 5.103 4.740 0.026 0.000 0.330 102 N C 0.109 175.757 175.510 0.228 0.000 1.560 102 N CA -0.226 52.992 53.050 0.280 0.000 0.752 102 N CB 0.452 39.061 38.487 0.203 0.000 1.863 102 N HN 0.675 nan 8.380 nan 0.000 0.636 103 S N -1.269 114.518 115.700 0.146 0.000 2.507 103 S HA -0.029 4.457 4.470 0.026 0.000 0.235 103 S C 1.033 175.658 174.600 0.042 0.000 0.988 103 S CA 0.640 58.885 58.200 0.075 0.000 0.944 103 S CB -0.685 62.550 63.200 0.059 0.000 0.762 103 S HN 0.552 nan 8.310 nan 0.000 0.526 104 M N 1.501 121.136 119.600 0.058 0.000 2.371 104 M HA 0.267 4.763 4.480 0.026 0.000 0.246 104 M C -0.120 176.192 176.300 0.020 0.000 1.103 104 M CA -0.171 55.150 55.300 0.035 0.000 1.010 104 M CB 0.431 33.059 32.600 0.048 0.000 1.457 104 M HN 0.111 nan 8.290 nan 0.000 0.486 105 S N 0.460 116.170 115.700 0.017 0.000 2.601 105 S HA 0.299 4.785 4.470 0.026 0.000 0.271 105 S C 0.418 174.964 174.600 -0.090 0.000 1.305 105 S CA -0.601 57.587 58.200 -0.020 0.000 1.022 105 S CB 1.252 64.455 63.200 0.006 0.000 0.940 105 S HN 0.192 nan 8.310 nan 0.000 0.525 106 S N 1.203 116.848 115.700 -0.091 0.000 2.576 106 S HA 0.478 4.964 4.470 0.026 0.000 0.276 106 S C 1.302 175.797 174.600 -0.175 0.000 1.339 106 S CA 0.250 58.386 58.200 -0.107 0.000 1.039 106 S CB 0.631 63.785 63.200 -0.076 0.000 0.902 106 S HN 1.248 nan 8.310 nan 0.000 0.516 107 G N 0.699 109.398 108.800 -0.169 0.000 2.160 107 G HA2 -0.196 3.780 3.960 0.026 0.000 0.251 107 G HA3 -0.196 3.780 3.960 0.026 0.000 0.251 107 G C -0.189 174.524 174.900 -0.312 0.000 1.008 107 G CA 0.123 45.096 45.100 -0.210 0.000 0.724 107 G HN 0.731 nan 8.290 nan 0.000 0.514 108 V N 0.091 119.828 119.914 -0.296 0.000 2.709 108 V HA 0.763 4.899 4.120 0.026 0.000 0.308 108 V C -0.354 175.622 176.094 -0.198 0.000 1.062 108 V CA -1.178 60.911 62.300 -0.352 0.000 0.901 108 V CB 2.139 33.684 31.823 -0.463 0.000 1.003 108 V HN 0.201 nan 8.190 nan 0.000 0.425 109 K N 2.668 122.966 120.400 -0.170 0.000 2.375 109 K HA 0.602 4.938 4.320 0.026 0.000 0.249 109 K C -0.847 175.707 176.600 -0.077 0.000 0.942 109 K CA -0.843 55.384 56.287 -0.100 0.000 0.806 109 K CB 2.906 35.356 32.500 -0.084 0.000 1.227 109 K HN 0.558 nan 8.250 nan 0.000 0.430 110 K N 1.269 121.645 120.400 -0.040 0.000 2.118 110 K HA 0.289 4.625 4.320 0.026 0.000 0.264 110 K C -0.280 176.319 176.600 -0.002 0.000 1.000 110 K CA -0.441 55.836 56.287 -0.017 0.000 0.929 110 K CB 0.910 33.414 32.500 0.006 0.000 1.021 110 K HN 0.443 nan 8.250 nan 0.000 0.463 111 E N 1.464 121.671 120.200 0.011 0.000 2.366 111 E HA 0.239 4.605 4.350 0.026 0.000 0.278 111 E C -1.920 174.740 176.600 0.100 0.000 0.923 111 E CA -0.752 55.680 56.400 0.053 0.000 0.761 111 E CB 0.856 30.567 29.700 0.019 0.000 1.231 111 E HN 0.336 nan 8.360 nan 0.000 0.443 112 F N 2.470 122.428 119.950 0.012 0.000 2.375 112 F HA 0.802 5.345 4.527 0.026 0.000 0.333 112 F C 0.137 175.980 175.800 0.072 0.000 1.104 112 F CA 0.322 58.331 58.000 0.014 0.000 1.149 112 F CB 1.446 40.431 39.000 -0.025 0.000 1.190 112 F HN 0.436 nan 8.300 nan 0.000 0.533 113 G N 3.738 112.045 108.800 -0.823 0.000 2.715 113 G HA2 0.206 4.182 3.960 0.026 0.000 0.297 113 G HA3 0.206 4.182 3.960 0.026 0.000 0.297 113 G C -0.795 173.722 174.900 -0.637 0.000 1.386 113 G CA -0.616 44.270 45.100 -0.356 0.000 1.157 113 G HN 0.812 nan 8.290 nan 0.000 0.585 114 H N 0.710 119.541 119.070 -0.397 0.000 2.422 114 H HA -0.094 4.478 4.556 0.027 0.000 0.298 114 H C 2.374 177.541 175.328 -0.267 0.000 1.098 114 H CA 1.917 57.803 56.048 -0.271 0.000 1.315 114 H CB 0.615 30.335 29.762 -0.070 0.000 1.382 114 H HN 0.594 nan 8.280 nan 0.000 0.523 115 E N 0.510 120.539 120.200 -0.285 0.000 2.479 115 E HA -0.020 4.346 4.350 0.026 0.000 0.193 115 E C -0.706 175.556 176.600 -0.563 0.000 1.049 115 E CA 0.045 56.172 56.400 -0.454 0.000 0.870 115 E CB 0.079 29.413 29.700 -0.610 0.000 0.944 115 E HN 0.260 nan 8.360 nan 0.000 0.492 116 F N 1.281 121.158 119.950 -0.121 0.000 2.508 116 F HA 0.453 4.998 4.527 0.030 0.000 0.325 116 F C -0.034 175.714 175.800 -0.087 0.000 1.090 116 F CA -1.158 56.787 58.000 -0.091 0.000 0.945 116 F CB 1.560 40.509 39.000 -0.085 0.000 1.156 116 F HN -0.266 nan 8.300 nan 0.000 0.463 117 D N 2.436 122.960 120.400 0.206 0.000 2.649 117 D HA 0.385 5.040 4.640 0.026 0.000 0.249 117 D C -1.314 174.985 176.300 -0.002 0.000 1.112 117 D CA -0.375 53.647 54.000 0.037 0.000 0.850 117 D CB 2.690 43.525 40.800 0.057 0.000 1.399 117 D HN 0.330 nan 8.370 nan 0.000 0.503 118 L N 2.904 124.024 121.223 -0.171 0.000 2.295 118 L HA 0.469 4.825 4.340 0.026 0.000 0.285 118 L C -1.666 174.967 176.870 -0.394 0.000 1.035 118 L CA -0.328 54.423 54.840 -0.147 0.000 0.806 118 L CB 0.638 42.674 42.059 -0.038 0.000 1.214 118 L HN 0.262 nan 8.230 nan 0.000 0.426 119 Y N 3.185 123.223 120.300 -0.437 0.000 2.326 119 Y HA 0.483 5.047 4.550 0.023 0.000 0.329 119 Y C -0.387 175.449 175.900 -0.107 0.000 0.973 119 Y CA -0.608 57.208 58.100 -0.474 0.000 1.162 119 Y CB 1.604 39.253 38.460 -1.353 0.000 1.147 119 Y HN 0.554 nan 8.280 nan 0.000 0.456 120 E N 2.474 122.849 120.200 0.293 0.000 2.145 120 E HA 0.152 4.518 4.350 0.026 0.000 0.270 120 E C -0.792 175.978 176.600 0.283 0.000 0.906 120 E CA -0.953 55.640 56.400 0.322 0.000 0.761 120 E CB 1.277 31.088 29.700 0.187 0.000 1.116 120 E HN 0.451 nan 8.360 nan 0.000 0.408 121 N N 2.795 121.580 118.700 0.141 0.000 2.468 121 N HA -0.050 4.706 4.740 0.026 0.000 0.265 121 N C 0.427 175.847 175.510 -0.151 0.000 1.199 121 N CA 0.368 53.177 53.050 -0.400 0.000 0.928 121 N CB 0.741 38.989 38.487 -0.400 0.000 1.059 121 N HN 0.447 nan 8.380 nan 0.000 0.467 122 K N 2.026 122.301 120.400 -0.208 0.000 2.360 122 K HA -0.122 4.214 4.320 0.026 0.000 0.201 122 K C 0.492 176.965 176.600 -0.211 0.000 1.046 122 K CA 0.977 57.185 56.287 -0.131 0.000 0.940 122 K CB 0.225 32.666 32.500 -0.097 0.000 0.748 122 K HN 0.521 nan 8.250 nan 0.000 0.465 123 D N -0.029 120.118 120.400 -0.421 0.000 2.263 123 D HA -0.134 4.522 4.640 0.026 0.000 0.208 123 D C 0.712 176.614 176.300 -0.662 0.000 0.971 123 D CA 1.233 54.851 54.000 -0.636 0.000 0.867 123 D CB 0.025 40.219 40.800 -1.010 0.000 0.929 123 D HN 0.425 nan 8.370 nan 0.000 0.492 124 Y N -0.539 119.752 120.300 -0.015 0.000 2.612 124 Y HA 0.355 4.924 4.550 0.032 0.000 0.250 124 Y C 0.641 176.555 175.900 0.023 0.000 1.175 124 Y CA -0.534 57.574 58.100 0.014 0.000 1.205 124 Y CB 0.482 38.962 38.460 0.035 0.000 1.201 124 Y HN -0.215 nan 8.280 nan 0.000 0.532 125 I N 2.534 123.156 120.570 0.087 0.000 2.371 125 I HA 0.229 4.415 4.170 0.026 0.000 0.290 125 I C -0.163 175.981 176.117 0.045 0.000 1.028 125 I CA -0.382 60.961 61.300 0.072 0.000 1.345 125 I CB 0.555 38.583 38.000 0.046 0.000 1.407 125 I HN 0.247 nan 8.210 nan 0.000 0.501 126 R N 0.000 120.530 120.500 0.051 0.000 2.786 126 R HA 0.000 4.356 4.340 0.026 0.000 0.208 126 R CA 0.000 56.121 56.100 0.036 0.000 0.921 126 R CB 0.000 30.313 30.300 0.022 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535