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 1zwi_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVA DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGA 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.595 174.600 -0.009 0.000 1.055 22 S CA 0.000 58.202 58.200 0.003 0.000 1.107 22 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 23 A N 2.979 125.786 122.820 -0.023 0.000 2.386 23 A HA 0.574 4.894 4.320 -0.000 0.000 0.248 23 A C 1.413 178.844 177.584 -0.256 0.000 1.082 23 A CA -0.293 51.636 52.037 -0.179 0.000 0.789 23 A CB 0.101 18.867 19.000 -0.391 0.000 1.025 23 A HN 1.250 nan 8.150 nan 0.000 0.490 24 L N 1.762 122.868 121.223 -0.194 0.000 1.963 24 L HA -0.292 4.048 4.340 -0.000 0.000 0.220 24 L C 2.522 179.299 176.870 -0.155 0.000 1.076 24 L CA 3.357 58.126 54.840 -0.120 0.000 0.772 24 L CB -1.261 40.767 42.059 -0.050 0.000 0.892 24 L HN 1.002 nan 8.230 nan 0.000 0.435 25 H N -3.621 115.364 119.070 -0.143 0.000 2.496 25 H HA -0.244 4.312 4.556 -0.000 0.000 0.296 25 H C 1.664 176.835 175.328 -0.262 0.000 1.107 25 H CA 1.982 57.871 56.048 -0.266 0.000 1.263 25 H CB -1.329 28.174 29.762 -0.431 0.000 1.369 25 H HN 0.611 nan 8.280 nan 0.000 0.541 26 W N 0.585 121.736 121.300 -0.247 0.000 2.942 26 W HA 0.259 4.919 4.660 -0.000 0.000 0.263 26 W C 2.324 178.772 176.519 -0.120 0.000 1.296 26 W CA -0.432 56.827 57.345 -0.144 0.000 1.504 26 W CB 0.342 29.668 29.460 -0.224 0.000 1.096 26 W HN 0.049 nan 8.180 nan 0.000 0.639 27 R N 0.103 120.653 120.500 0.083 0.000 2.080 27 R HA 0.008 4.348 4.340 -0.000 0.000 0.222 27 R C 2.379 178.692 176.300 0.022 0.000 1.107 27 R CA 1.240 57.361 56.100 0.035 0.000 0.980 27 R CB -0.653 29.646 30.300 -0.002 0.000 0.879 27 R HN 0.077 nan 8.270 nan 0.000 0.439 28 A N 1.439 124.265 122.820 0.010 0.000 1.902 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 28 A C 2.356 179.942 177.584 0.004 0.000 1.181 28 A CA 1.706 53.743 52.037 -0.001 0.000 0.623 28 A CB -0.616 18.378 19.000 -0.011 0.000 0.818 28 A HN 0.382 nan 8.150 nan 0.000 0.443 29 A N -0.339 122.502 122.820 0.036 0.000 1.865 29 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 29 A C 2.477 180.071 177.584 0.017 0.000 1.191 29 A CA 2.192 54.254 52.037 0.043 0.000 0.623 29 A CB -1.584 17.506 19.000 0.151 0.000 0.826 29 A HN 0.774 nan 8.150 nan 0.000 0.444 30 G N -0.535 108.289 108.800 0.040 0.000 2.514 30 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 30 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 30 G C 1.800 176.688 174.900 -0.021 0.000 1.198 30 G CA 1.883 46.984 45.100 0.001 0.000 0.780 30 G HN 1.004 nan 8.290 nan 0.000 0.565 31 A N 0.794 123.605 122.820 -0.015 0.000 2.032 31 A HA 0.182 4.502 4.320 -0.000 0.000 0.221 31 A C 2.687 180.250 177.584 -0.036 0.000 1.165 31 A CA 2.410 54.432 52.037 -0.024 0.000 0.645 31 A CB -0.537 18.453 19.000 -0.018 0.000 0.807 31 A HN 0.895 nan 8.150 nan 0.000 0.453 32 A N -1.716 121.077 122.820 -0.045 0.000 1.975 32 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 32 A C 2.218 179.739 177.584 -0.105 0.000 1.170 32 A CA 1.794 53.788 52.037 -0.071 0.000 0.656 32 A CB -0.761 18.192 19.000 -0.078 0.000 0.821 32 A HN 0.390 nan 8.150 nan 0.000 0.449 33 T N -0.414 114.078 114.554 -0.104 0.000 2.812 33 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 33 T C 1.883 176.532 174.700 -0.086 0.000 1.042 33 T CA 1.540 63.565 62.100 -0.125 0.000 1.140 33 T CB -0.245 68.562 68.868 -0.102 0.000 0.870 33 T HN 0.123 nan 8.240 nan 0.000 0.445 34 V N 1.426 121.303 119.914 -0.060 0.000 2.307 34 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 34 V C 2.390 178.459 176.094 -0.041 0.000 1.045 34 V CA 1.193 63.466 62.300 -0.044 0.000 1.024 34 V CB -0.563 31.239 31.823 -0.035 0.000 0.651 34 V HN 0.313 nan 8.190 nan 0.000 0.449 35 L N -0.375 120.822 121.223 -0.043 0.000 2.083 35 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 35 L C 2.163 179.010 176.870 -0.038 0.000 1.083 35 L CA 1.785 56.604 54.840 -0.035 0.000 0.752 35 L CB -0.648 41.391 42.059 -0.034 0.000 0.899 35 L HN 0.303 nan 8.230 nan 0.000 0.433 36 L N -1.301 119.885 121.223 -0.062 0.000 2.017 36 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 36 L C 2.380 179.228 176.870 -0.037 0.000 1.073 36 L CA 1.846 56.646 54.840 -0.067 0.000 0.745 36 L CB -0.699 41.279 42.059 -0.135 0.000 0.894 36 L HN 0.104 nan 8.230 nan 0.000 0.432 37 V N -0.198 119.694 119.914 -0.035 0.000 2.469 37 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 37 V C 2.486 178.581 176.094 0.000 0.000 1.064 37 V CA 2.149 64.442 62.300 -0.011 0.000 1.066 37 V CB -0.617 31.199 31.823 -0.013 0.000 0.667 37 V HN 0.444 nan 8.190 nan 0.000 0.461 38 I N -0.694 119.871 120.570 -0.007 0.000 2.353 38 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 38 I C 2.332 178.458 176.117 0.015 0.000 1.119 38 I CA 0.934 62.232 61.300 -0.002 0.000 1.417 38 I CB -0.258 37.735 38.000 -0.011 0.000 1.078 38 I HN 0.126 nan 8.210 nan 0.000 0.421 39 V N 1.030 120.952 119.914 0.014 0.000 2.358 39 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 39 V C 2.399 178.523 176.094 0.050 0.000 1.047 39 V CA 1.554 63.873 62.300 0.032 0.000 1.035 39 V CB -0.424 31.410 31.823 0.019 0.000 0.658 39 V HN 0.334 nan 8.190 nan 0.000 0.452 40 L N -0.671 120.572 121.223 0.034 0.000 1.971 40 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 40 L C 2.467 179.397 176.870 0.100 0.000 1.072 40 L CA 1.864 56.734 54.840 0.049 0.000 0.758 40 L CB -0.717 41.364 42.059 0.038 0.000 0.889 40 L HN 0.301 nan 8.230 nan 0.000 0.433 41 L N -0.415 120.857 121.223 0.082 0.000 1.989 41 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 41 L C 2.853 179.798 176.870 0.125 0.000 1.071 41 L CA 1.438 56.333 54.840 0.092 0.000 0.749 41 L CB -0.834 41.248 42.059 0.038 0.000 0.890 41 L HN 0.283 nan 8.230 nan 0.000 0.431 42 A N 0.126 123.005 122.820 0.099 0.000 2.019 42 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 42 A C 2.353 180.071 177.584 0.223 0.000 1.164 42 A CA 1.557 53.674 52.037 0.133 0.000 0.644 42 A CB -1.061 17.989 19.000 0.082 0.000 0.805 42 A HN 0.480 nan 8.150 nan 0.000 0.449 43 G N -0.553 108.372 108.800 0.208 0.000 2.414 43 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 43 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 43 G C 1.814 176.935 174.900 0.368 0.000 1.188 43 G CA 1.185 46.452 45.100 0.279 0.000 0.783 43 G HN 0.483 nan 8.290 nan 0.000 0.537 44 S N -0.109 115.802 115.700 0.352 0.000 2.370 44 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 44 S C 1.957 176.784 174.600 0.378 0.000 1.033 44 S CA 1.454 59.886 58.200 0.386 0.000 1.011 44 S CB -0.475 62.932 63.200 0.346 0.000 0.852 44 S HN 0.492 nan 8.310 nan 0.000 0.457 45 Y N 2.243 122.668 120.300 0.207 0.000 2.070 45 Y HA -0.088 4.462 4.550 -0.000 0.000 0.279 45 Y C 2.012 178.025 175.900 0.189 0.000 1.134 45 Y CA 1.402 59.613 58.100 0.184 0.000 1.113 45 Y CB -0.574 37.908 38.460 0.036 0.000 0.981 45 Y HN 0.112 nan 8.280 nan 0.000 0.487 46 L N -0.243 121.123 121.223 0.238 0.000 2.127 46 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 46 L C 2.705 179.605 176.870 0.050 0.000 1.089 46 L CA 1.027 55.932 54.840 0.109 0.000 0.757 46 L CB -1.040 41.125 42.059 0.177 0.000 0.899 46 L HN 0.380 nan 8.230 nan 0.000 0.434 47 A N -0.121 122.752 122.820 0.088 0.000 1.858 47 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 47 A C 2.358 179.877 177.584 -0.108 0.000 1.190 47 A CA 1.868 53.883 52.037 -0.037 0.000 0.617 47 A CB -0.847 18.087 19.000 -0.110 0.000 0.827 47 A HN 0.166 nan 8.150 nan 0.000 0.443 48 V N -0.276 119.589 119.914 -0.083 0.000 2.295 48 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 48 V C 2.508 178.508 176.094 -0.156 0.000 1.049 48 V CA 1.972 64.177 62.300 -0.159 0.000 1.024 48 V CB -0.782 30.899 31.823 -0.237 0.000 0.648 48 V HN 0.586 nan 8.190 nan 0.000 0.447 49 L N 0.764 121.885 121.223 -0.169 0.000 2.079 49 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 49 L C 2.338 179.160 176.870 -0.081 0.000 1.081 49 L CA 2.474 57.218 54.840 -0.160 0.000 0.752 49 L CB -0.846 41.076 42.059 -0.227 0.000 0.896 49 L HN 0.245 nan 8.230 nan 0.000 0.433 50 A N -1.517 121.278 122.820 -0.042 0.000 1.970 50 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 50 A C 2.109 179.695 177.584 0.003 0.000 1.170 50 A CA 1.091 53.148 52.037 0.033 0.000 0.645 50 A CB -0.333 18.735 19.000 0.113 0.000 0.816 50 A HN 0.469 nan 8.150 nan 0.000 0.447 51 E N 0.285 120.446 120.200 -0.065 0.000 2.170 51 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 51 E C 0.556 177.105 176.600 -0.086 0.000 0.981 51 E CA 0.120 56.465 56.400 -0.092 0.000 0.830 51 E CB -0.148 29.454 29.700 -0.164 0.000 0.775 51 E HN 0.490 nan 8.360 nan 0.000 0.470 52 R N -0.061 120.383 120.500 -0.094 0.000 2.623 52 R HA 0.179 4.519 4.340 -0.000 0.000 0.271 52 R C 1.091 177.359 176.300 -0.052 0.000 1.043 52 R CA 0.953 57.002 56.100 -0.085 0.000 1.083 52 R CB 0.358 30.601 30.300 -0.096 0.000 0.974 52 R HN 0.315 nan 8.270 nan 0.000 0.436 53 G N 0.697 109.470 108.800 -0.044 0.000 2.279 53 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.223 53 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.223 53 G C -0.017 174.870 174.900 -0.022 0.000 1.015 53 G CA -0.093 44.992 45.100 -0.026 0.000 0.621 53 G HN 0.830 nan 8.290 nan 0.000 0.506 54 A N 1.839 124.642 122.820 -0.029 0.000 2.279 54 A HA 0.717 5.037 4.320 -0.000 0.000 0.306 54 A C -1.894 175.669 177.584 -0.035 0.000 1.300 54 A CA -1.025 50.996 52.037 -0.027 0.000 0.925 54 A CB 0.297 19.279 19.000 -0.029 0.000 1.152 54 A HN 0.175 nan 8.150 nan 0.000 0.544 55 P HA 0.237 nan 4.420 nan 0.000 0.262 55 P C 1.174 178.456 177.300 -0.030 0.000 1.182 55 P CA 1.826 64.910 63.100 -0.027 0.000 0.761 55 P CB 0.697 32.387 31.700 -0.018 0.000 0.795 56 G N 1.853 110.631 108.800 -0.037 0.000 2.205 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.261 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.261 56 G C 0.509 175.369 174.900 -0.068 0.000 0.980 56 G CA 0.027 45.102 45.100 -0.041 0.000 0.632 56 G HN 0.869 nan 8.290 nan 0.000 0.533 57 A N -0.297 122.476 122.820 -0.078 0.000 2.483 57 A HA 0.603 4.923 4.320 -0.000 0.000 0.238 57 A C 1.067 178.567 177.584 -0.140 0.000 1.070 57 A CA 1.383 53.351 52.037 -0.116 0.000 0.770 57 A CB 0.268 19.203 19.000 -0.108 0.000 1.008 57 A HN 0.548 nan 8.150 nan 0.000 0.497 58 Q N 0.390 120.073 119.800 -0.195 0.000 2.211 58 Q HA 0.145 4.485 4.340 -0.000 0.000 0.242 58 Q C -0.317 175.566 176.000 -0.195 0.000 0.825 58 Q CA -0.297 55.395 55.803 -0.185 0.000 0.951 58 Q CB 0.435 29.048 28.738 -0.208 0.000 1.130 58 Q HN 0.559 nan 8.270 nan 0.000 0.496 59 L N 2.623 123.694 121.223 -0.254 0.000 2.583 59 L HA 0.190 4.530 4.340 -0.000 0.000 0.239 59 L C 0.441 177.172 176.870 -0.231 0.000 1.347 59 L CA 0.464 55.131 54.840 -0.288 0.000 1.246 59 L CB -0.335 41.434 42.059 -0.483 0.000 1.496 59 L HN 0.218 nan 8.230 nan 0.000 0.413 60 I N -1.979 118.479 120.570 -0.187 0.000 3.936 60 I HA 0.351 4.521 4.170 -0.000 0.000 0.330 60 I C -0.223 175.736 176.117 -0.263 0.000 1.509 60 I CA -0.157 61.020 61.300 -0.205 0.000 1.126 60 I CB 0.215 38.115 38.000 -0.167 0.000 1.115 60 I HN 0.289 nan 8.210 nan 0.000 0.424 61 T N -3.828 110.578 114.554 -0.247 0.000 2.952 61 T HA 0.447 4.797 4.350 -0.000 0.000 0.305 61 T C 0.340 174.909 174.700 -0.219 0.000 1.064 61 T CA -0.540 61.374 62.100 -0.310 0.000 1.008 61 T CB 1.438 70.220 68.868 -0.144 0.000 1.078 61 T HN 0.176 nan 8.240 nan 0.000 0.459 62 Y N 1.365 121.696 120.300 0.052 0.000 2.053 62 Y HA -0.073 4.477 4.550 -0.000 0.000 0.277 62 Y C -0.535 175.438 175.900 0.121 0.000 1.159 62 Y CA 1.566 59.723 58.100 0.094 0.000 1.125 62 Y CB -2.154 36.370 38.460 0.107 0.000 0.969 62 Y HN 0.495 nan 8.280 nan 0.000 0.492 63 P HA -0.285 nan 4.420 nan 0.000 0.217 63 P C 1.122 178.554 177.300 0.219 0.000 1.162 63 P CA 2.728 65.945 63.100 0.196 0.000 0.901 63 P CB -0.197 31.580 31.700 0.128 0.000 0.793 64 R N -0.606 120.007 120.500 0.188 0.000 2.119 64 R HA 0.138 4.478 4.340 -0.000 0.000 0.222 64 R C 2.198 178.700 176.300 0.337 0.000 1.088 64 R CA 1.319 57.579 56.100 0.267 0.000 0.984 64 R CB -1.437 28.974 30.300 0.186 0.000 0.884 64 R HN 0.018 nan 8.270 nan 0.000 0.447 65 A N 1.993 124.962 122.820 0.248 0.000 1.978 65 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 65 A C 2.156 180.014 177.584 0.458 0.000 1.170 65 A CA 1.291 53.508 52.037 0.301 0.000 0.636 65 A CB -0.410 18.709 19.000 0.198 0.000 0.810 65 A HN 0.354 nan 8.150 nan 0.000 0.448 66 L N -0.929 120.520 121.223 0.377 0.000 2.056 66 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 66 L C 2.248 179.320 176.870 0.337 0.000 1.078 66 L CA 2.008 57.047 54.840 0.331 0.000 0.749 66 L CB -0.668 41.556 42.059 0.274 0.000 0.901 66 L HN 0.709 nan 8.230 nan 0.000 0.433 67 W N -0.856 120.564 121.300 0.201 0.000 2.374 67 W HA -0.275 4.385 4.660 -0.000 0.000 0.288 67 W C 2.096 178.738 176.519 0.204 0.000 1.218 67 W CA 1.101 58.549 57.345 0.171 0.000 1.245 67 W CB -0.652 28.901 29.460 0.155 0.000 1.126 67 W HN 0.487 nan 8.180 nan 0.000 0.545 68 W N 2.373 123.643 121.300 -0.049 0.000 2.355 68 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 68 W C 2.565 178.993 176.519 -0.151 0.000 1.206 68 W CA 3.126 60.372 57.345 -0.164 0.000 1.284 68 W CB -0.800 28.656 29.460 -0.006 0.000 1.145 68 W HN -0.266 nan 8.180 nan 0.000 0.502 69 S N 0.619 116.157 115.700 -0.269 0.000 2.351 69 S HA -0.251 4.219 4.470 -0.000 0.000 0.220 69 S C 1.890 176.232 174.600 -0.431 0.000 1.035 69 S CA 1.972 59.854 58.200 -0.530 0.000 1.031 69 S CB -1.110 62.046 63.200 -0.073 0.000 0.928 69 S HN 0.167 nan 8.310 nan 0.000 0.433 70 V N 2.015 121.790 119.914 -0.231 0.000 2.324 70 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 70 V C 2.603 178.498 176.094 -0.331 0.000 1.060 70 V CA 1.824 64.021 62.300 -0.172 0.000 1.042 70 V CB -1.149 30.670 31.823 -0.007 0.000 0.650 70 V HN 0.568 nan 8.190 nan 0.000 0.450 71 A N -1.047 121.426 122.820 -0.578 0.000 1.969 71 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 71 A C 2.350 179.631 177.584 -0.504 0.000 1.169 71 A CA 2.292 53.954 52.037 -0.625 0.000 0.635 71 A CB -0.644 17.875 19.000 -0.801 0.000 0.810 71 A HN 0.521 nan 8.150 nan 0.000 0.445 72 T N -0.329 113.875 114.554 -0.583 0.000 2.937 72 T HA 0.177 4.527 4.350 -0.000 0.000 0.260 72 T C 2.255 176.760 174.700 -0.324 0.000 1.051 72 T CA 1.043 62.840 62.100 -0.504 0.000 1.141 72 T CB -0.250 68.146 68.868 -0.787 0.000 0.879 72 T HN 0.539 nan 8.240 nan 0.000 0.459 73 A N 2.018 124.672 122.820 -0.277 0.000 1.902 73 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 73 A C 2.520 180.077 177.584 -0.045 0.000 1.181 73 A CA 2.091 54.067 52.037 -0.101 0.000 0.623 73 A CB -1.192 17.795 19.000 -0.022 0.000 0.818 73 A HN 0.589 nan 8.150 nan 0.000 0.443 74 T N -2.813 111.661 114.554 -0.132 0.000 3.118 74 T HA 0.072 4.422 4.350 -0.000 0.000 0.260 74 T C 1.065 175.592 174.700 -0.288 0.000 1.139 74 T CA 1.702 63.632 62.100 -0.284 0.000 1.085 74 T CB -1.044 67.647 68.868 -0.294 0.000 0.934 74 T HN 1.563 nan 8.240 nan 0.000 0.518 75 T N -1.757 112.654 114.554 -0.237 0.000 5.334 75 T HA -0.246 4.104 4.350 -0.000 0.000 0.288 75 T C 1.033 175.582 174.700 -0.253 0.000 1.733 75 T CA 0.659 62.629 62.100 -0.217 0.000 2.925 75 T CB -2.791 65.979 68.868 -0.162 0.000 1.649 75 T HN 0.378 nan 8.240 nan 0.000 1.007 76 V N 1.314 121.030 119.914 -0.330 0.000 2.515 76 V HA 0.204 4.324 4.120 -0.000 0.000 0.250 76 V C 2.612 178.438 176.094 -0.446 0.000 1.058 76 V CA 1.707 63.756 62.300 -0.417 0.000 1.064 76 V CB -1.351 30.128 31.823 -0.573 0.000 0.675 76 V HN 1.695 nan 8.190 nan 0.000 0.461 77 G N -0.428 108.144 108.800 -0.380 0.000 2.424 77 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.294 77 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.294 77 G C 0.356 175.178 174.900 -0.129 0.000 0.939 77 G CA 0.924 45.887 45.100 -0.229 0.000 1.143 77 G HN 0.582 nan 8.290 nan 0.000 0.507 78 Y N -0.570 119.726 120.300 -0.007 0.000 2.271 78 Y HA -0.054 4.496 4.550 -0.000 0.000 0.284 78 Y C 2.739 178.706 175.900 0.112 0.000 1.189 78 Y CA 1.467 59.607 58.100 0.067 0.000 1.229 78 Y CB -0.089 38.447 38.460 0.128 0.000 0.973 78 Y HN 1.087 nan 8.280 nan 0.000 0.537 79 G N -0.105 108.875 108.800 0.299 0.000 2.179 79 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 79 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 79 G C 0.810 175.967 174.900 0.429 0.000 0.977 79 G CA 0.587 45.886 45.100 0.333 0.000 0.641 79 G HN 0.567 nan 8.290 nan 0.000 0.533 80 D N -0.678 119.936 120.400 0.357 0.000 2.312 80 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 80 D C 0.663 177.077 176.300 0.191 0.000 0.964 80 D CA 0.577 54.736 54.000 0.264 0.000 0.877 80 D CB 0.306 41.251 40.800 0.242 0.000 0.924 80 D HN 0.331 nan 8.370 nan 0.000 0.515 81 L N 0.507 121.883 121.223 0.256 0.000 2.455 81 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 81 L C -1.323 175.669 176.870 0.203 0.000 0.968 81 L CA -1.359 53.531 54.840 0.083 0.000 0.827 81 L CB 1.750 43.932 42.059 0.205 0.000 1.317 81 L HN 0.119 nan 8.230 nan 0.000 0.407 82 Y N 1.798 122.104 120.300 0.009 0.000 2.565 82 Y HA 0.737 5.287 4.550 -0.000 0.000 0.330 82 Y C -2.961 172.844 175.900 -0.157 0.000 1.150 82 Y CA -2.150 55.955 58.100 0.008 0.000 1.055 82 Y CB 0.848 39.370 38.460 0.104 0.000 1.337 82 Y HN 0.457 nan 8.280 nan 0.000 0.457 83 P HA 0.176 nan 4.420 nan 0.000 0.275 83 P C 0.343 177.669 177.300 0.044 0.000 1.228 83 P CA -0.215 62.810 63.100 -0.125 0.000 0.786 83 P CB 2.407 34.028 31.700 -0.133 0.000 0.927 84 V N -0.818 119.090 119.914 -0.010 0.000 3.556 84 V HA 0.167 4.287 4.120 -0.000 0.000 0.287 84 V C 0.808 176.899 176.094 -0.005 0.000 1.422 84 V CA 0.699 63.018 62.300 0.032 0.000 1.038 84 V CB -0.421 31.418 31.823 0.026 0.000 0.850 84 V HN 0.661 nan 8.190 nan 0.000 0.437 85 T N -1.897 112.642 114.554 -0.024 0.000 2.927 85 T HA 0.525 4.875 4.350 -0.000 0.000 0.281 85 T C 0.851 175.510 174.700 -0.068 0.000 0.998 85 T CA 0.165 62.245 62.100 -0.033 0.000 1.019 85 T CB 2.118 70.985 68.868 -0.002 0.000 1.061 85 T HN 0.198 nan 8.240 nan 0.000 0.518 86 L N 0.048 121.177 121.223 -0.158 0.000 2.056 86 L HA 0.218 4.558 4.340 -0.000 0.000 0.207 86 L C 2.104 178.761 176.870 -0.355 0.000 1.078 86 L CA 1.306 55.962 54.840 -0.306 0.000 0.749 86 L CB -1.160 40.607 42.059 -0.486 0.000 0.901 86 L HN 0.846 nan 8.230 nan 0.000 0.433 87 W N -0.050 121.254 121.300 0.008 0.000 2.381 87 W HA 0.047 4.707 4.660 -0.000 0.000 0.301 87 W C 2.490 179.021 176.519 0.020 0.000 1.205 87 W CA 0.977 58.331 57.345 0.015 0.000 1.285 87 W CB -0.840 28.624 29.460 0.007 0.000 1.133 87 W HN 0.290 nan 8.180 nan 0.000 0.521 88 G N 0.612 109.509 108.800 0.161 0.000 2.476 88 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 88 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 88 G C 1.475 176.436 174.900 0.102 0.000 1.164 88 G CA 1.092 46.235 45.100 0.072 0.000 0.768 88 G HN 0.181 nan 8.290 nan 0.000 0.560 89 R N -0.857 119.682 120.500 0.065 0.000 2.120 89 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 89 R C 2.691 179.056 176.300 0.108 0.000 1.123 89 R CA 1.170 57.321 56.100 0.085 0.000 0.975 89 R CB -0.559 29.753 30.300 0.019 0.000 0.866 89 R HN 0.405 nan 8.270 nan 0.000 0.446 90 C N -0.463 118.896 119.300 0.098 0.000 2.453 90 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 90 C C 2.592 177.699 174.990 0.195 0.000 1.262 90 C CA 0.481 59.581 59.018 0.136 0.000 1.718 90 C CB -0.560 27.303 27.740 0.205 0.000 2.031 90 C HN 0.303 nan 8.230 nan 0.000 0.480 91 V N 1.424 121.485 119.914 0.245 0.000 2.453 91 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 91 V C 2.627 178.902 176.094 0.301 0.000 1.068 91 V CA 2.218 64.677 62.300 0.264 0.000 1.070 91 V CB -1.205 30.788 31.823 0.284 0.000 0.664 91 V HN 0.632 nan 8.190 nan 0.000 0.461 92 A N -0.310 122.719 122.820 0.348 0.000 1.858 92 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 92 A C 2.404 180.082 177.584 0.156 0.000 1.190 92 A CA 2.071 54.325 52.037 0.362 0.000 0.617 92 A CB -0.732 18.512 19.000 0.406 0.000 0.827 92 A HN 0.321 nan 8.150 nan 0.000 0.443 93 V N -0.239 119.752 119.914 0.129 0.000 2.287 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 93 V C 2.605 178.737 176.094 0.062 0.000 1.053 93 V CA 2.124 64.469 62.300 0.075 0.000 1.027 93 V CB -0.838 31.023 31.823 0.063 0.000 0.646 93 V HN 0.377 nan 8.190 nan 0.000 0.447 94 V N -0.368 119.597 119.914 0.085 0.000 2.287 94 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 94 V C 2.412 178.533 176.094 0.045 0.000 1.053 94 V CA 2.027 64.369 62.300 0.070 0.000 1.027 94 V CB -0.511 31.368 31.823 0.093 0.000 0.646 94 V HN 0.410 nan 8.190 nan 0.000 0.447 95 V N -0.602 119.338 119.914 0.043 0.000 2.287 95 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 95 V C 2.370 178.434 176.094 -0.050 0.000 1.053 95 V CA 2.614 64.901 62.300 -0.023 0.000 1.027 95 V CB -0.630 31.124 31.823 -0.114 0.000 0.646 95 V HN 0.449 nan 8.190 nan 0.000 0.447 96 M N -0.522 119.047 119.600 -0.053 0.000 2.082 96 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 96 M C 2.155 178.448 176.300 -0.012 0.000 1.071 96 M CA 2.051 57.320 55.300 -0.050 0.000 1.103 96 M CB -0.695 31.884 32.600 -0.035 0.000 1.307 96 M HN 0.222 nan 8.290 nan 0.000 0.409 97 V N 0.169 120.085 119.914 0.003 0.000 2.287 97 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 97 V C 2.592 178.695 176.094 0.016 0.000 1.053 97 V CA 2.030 64.338 62.300 0.012 0.000 1.027 97 V CB -1.523 30.311 31.823 0.017 0.000 0.646 97 V HN 0.580 nan 8.190 nan 0.000 0.447 98 A N 0.648 123.475 122.820 0.012 0.000 1.908 98 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 98 A C 2.426 180.016 177.584 0.011 0.000 1.181 98 A CA 2.146 54.185 52.037 0.004 0.000 0.627 98 A CB -1.311 17.689 19.000 -0.001 0.000 0.818 98 A HN 0.545 nan 8.150 nan 0.000 0.445 99 G N 0.005 108.827 108.800 0.035 0.000 2.433 99 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 99 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 99 G C 1.539 176.572 174.900 0.222 0.000 1.186 99 G CA 1.155 46.333 45.100 0.131 0.000 0.779 99 G HN 0.485 nan 8.290 nan 0.000 0.543 100 I N 0.791 121.432 120.570 0.118 0.000 2.179 100 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 100 I C 2.999 179.175 176.117 0.098 0.000 1.088 100 I CA 1.499 62.864 61.300 0.108 0.000 1.357 100 I CB -0.553 37.471 38.000 0.039 0.000 1.051 100 I HN 0.104 nan 8.210 nan 0.000 0.409 101 T N 0.339 114.923 114.554 0.051 0.000 2.746 101 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 101 T C 2.111 176.814 174.700 0.005 0.000 1.039 101 T CA 1.873 63.987 62.100 0.023 0.000 1.142 101 T CB -0.338 68.533 68.868 0.006 0.000 0.866 101 T HN 0.546 nan 8.240 nan 0.000 0.444 102 S N 1.239 116.921 115.700 -0.029 0.000 2.355 102 S HA -0.046 4.424 4.470 -0.000 0.000 0.222 102 S C 1.850 176.361 174.600 -0.148 0.000 1.031 102 S CA 0.843 58.968 58.200 -0.126 0.000 0.993 102 S CB -1.065 61.997 63.200 -0.230 0.000 0.859 102 S HN 0.448 nan 8.310 nan 0.000 0.453 103 F N 2.600 122.540 119.950 -0.016 0.000 2.234 103 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 103 F C 2.743 178.534 175.800 -0.014 0.000 1.087 103 F CA 0.865 58.856 58.000 -0.014 0.000 1.340 103 F CB -0.669 38.318 39.000 -0.021 0.000 1.031 103 F HN 0.416 nan 8.300 nan 0.000 0.500 104 G N -0.705 108.183 108.800 0.146 0.000 2.464 104 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 104 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 104 G C 1.502 176.417 174.900 0.026 0.000 1.138 104 G CA 0.247 45.391 45.100 0.073 0.000 0.793 104 G HN 0.240 nan 8.290 nan 0.000 0.539 105 L N 0.530 121.757 121.223 0.006 0.000 2.217 105 L HA 0.132 4.472 4.340 -0.000 0.000 0.211 105 L C 2.807 179.660 176.870 -0.029 0.000 1.107 105 L CA 0.932 55.759 54.840 -0.022 0.000 0.783 105 L CB -0.067 41.972 42.059 -0.032 0.000 0.919 105 L HN 0.072 nan 8.230 nan 0.000 0.442 106 V N -1.171 118.739 119.914 -0.007 0.000 2.283 106 V HA -0.248 3.872 4.120 -0.000 0.000 0.243 106 V C 2.645 178.740 176.094 0.001 0.000 1.039 106 V CA 1.989 64.297 62.300 0.014 0.000 1.016 106 V CB -0.696 31.154 31.823 0.044 0.000 0.650 106 V HN 0.677 nan 8.190 nan 0.000 0.449 107 T N -0.250 114.318 114.554 0.024 0.000 2.881 107 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 107 T C 1.753 176.413 174.700 -0.068 0.000 1.068 107 T CA 1.801 63.898 62.100 -0.004 0.000 1.131 107 T CB -0.218 68.667 68.868 0.028 0.000 0.871 107 T HN 0.451 nan 8.240 nan 0.000 0.479 108 A N 0.962 123.738 122.820 -0.073 0.000 1.929 108 A HA 0.450 4.770 4.320 -0.000 0.000 0.216 108 A C 2.812 180.267 177.584 -0.216 0.000 1.176 108 A CA 1.563 53.533 52.037 -0.113 0.000 0.628 108 A CB -1.280 17.671 19.000 -0.081 0.000 0.816 108 A HN 0.757 nan 8.150 nan 0.000 0.444 109 A N -0.245 122.424 122.820 -0.252 0.000 1.930 109 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 109 A C 2.100 179.298 177.584 -0.644 0.000 1.175 109 A CA 1.367 53.099 52.037 -0.507 0.000 0.627 109 A CB -0.539 18.192 19.000 -0.449 0.000 0.815 109 A HN 0.457 nan 8.150 nan 0.000 0.443 110 L N -0.975 120.036 121.223 -0.352 0.000 2.141 110 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 110 L C 2.942 179.536 176.870 -0.460 0.000 1.094 110 L CA 0.903 55.548 54.840 -0.326 0.000 0.763 110 L CB -0.330 41.582 42.059 -0.245 0.000 0.908 110 L HN 0.436 nan 8.230 nan 0.000 0.437 111 A N -0.878 121.762 122.820 -0.300 0.000 1.970 111 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 111 A C 2.309 179.784 177.584 -0.181 0.000 1.170 111 A CA 1.660 53.592 52.037 -0.176 0.000 0.645 111 A CB -0.566 18.377 19.000 -0.095 0.000 0.816 111 A HN 0.327 nan 8.150 nan 0.000 0.447 112 T N -1.500 112.851 114.554 -0.338 0.000 2.857 112 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 112 T C 1.481 175.997 174.700 -0.308 0.000 1.048 112 T CA 1.312 63.163 62.100 -0.415 0.000 1.139 112 T CB -0.268 68.115 68.868 -0.807 0.000 0.874 112 T HN 0.730 nan 8.240 nan 0.000 0.455 113 W N 1.711 122.686 121.300 -0.542 0.000 2.380 113 W HA -0.032 4.628 4.660 -0.000 0.000 0.317 113 W C 1.557 178.140 176.519 0.107 0.000 1.196 113 W CA 0.507 57.754 57.345 -0.164 0.000 1.307 113 W CB -0.882 28.564 29.460 -0.022 0.000 1.157 113 W HN 0.125 nan 8.180 nan 0.000 0.483 114 F N 0.326 120.193 119.950 -0.138 0.000 2.126 114 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 114 F C 2.431 178.120 175.800 -0.185 0.000 1.096 114 F CA 1.404 59.234 58.000 -0.283 0.000 1.255 114 F CB -1.643 37.255 39.000 -0.169 0.000 0.997 114 F HN -0.243 nan 8.300 nan 0.000 0.479 115 V N -0.170 119.791 119.914 0.078 0.000 2.358 115 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 115 V C 2.680 178.775 176.094 0.002 0.000 1.047 115 V CA 1.974 64.285 62.300 0.018 0.000 1.035 115 V CB -1.384 30.434 31.823 -0.007 0.000 0.658 115 V HN 0.421 nan 8.190 nan 0.000 0.452 116 G N -0.381 108.426 108.800 0.011 0.000 2.408 116 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 116 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 116 G C 1.735 176.653 174.900 0.031 0.000 1.150 116 G CA 0.604 45.726 45.100 0.036 0.000 0.776 116 G HN 0.321 nan 8.290 nan 0.000 0.542 117 R N 0.964 121.462 120.500 -0.003 0.000 2.090 117 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 117 R C 2.232 178.496 176.300 -0.059 0.000 1.110 117 R CA 1.595 57.671 56.100 -0.040 0.000 0.973 117 R CB -0.464 29.741 30.300 -0.159 0.000 0.869 117 R HN 0.344 nan 8.270 nan 0.000 0.440 118 E N 0.765 120.923 120.200 -0.070 0.000 2.204 118 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 118 E C 1.774 178.351 176.600 -0.038 0.000 0.990 118 E CA 1.249 57.608 56.400 -0.069 0.000 0.821 118 E CB 0.000 29.660 29.700 -0.068 0.000 0.750 118 E HN 0.263 nan 8.360 nan 0.000 0.477 119 Q N 0.462 120.250 119.800 -0.020 0.000 2.084 119 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 119 Q C 2.100 178.097 176.000 -0.004 0.000 0.978 119 Q CA 1.618 57.417 55.803 -0.007 0.000 0.844 119 Q CB -0.281 28.460 28.738 0.005 0.000 0.898 119 Q HN 0.536 nan 8.270 nan 0.000 0.426 120 E N 0.632 120.832 120.200 0.000 0.000 2.058 120 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 120 E C 1.950 178.547 176.600 -0.006 0.000 0.997 120 E CA 0.828 57.232 56.400 0.006 0.000 0.801 120 E CB -0.207 29.503 29.700 0.017 0.000 0.746 120 E HN 0.180 nan 8.360 nan 0.000 0.450 121 R N 0.921 121.408 120.500 -0.021 0.000 2.357 121 R HA -0.063 4.277 4.340 -0.000 0.000 0.202 121 R C 1.327 177.613 176.300 -0.024 0.000 1.047 121 R CA 0.630 56.713 56.100 -0.028 0.000 1.034 121 R CB 0.139 30.410 30.300 -0.048 0.000 0.875 121 R HN 0.041 nan 8.270 nan 0.000 0.473 122 R N -1.711 118.779 120.500 -0.018 0.000 2.437 122 R HA 0.188 4.528 4.340 -0.000 0.000 0.257 122 R C 0.877 177.173 176.300 -0.008 0.000 0.927 122 R CA 0.483 56.575 56.100 -0.015 0.000 1.078 122 R CB 1.363 31.654 30.300 -0.016 0.000 1.161 122 R HN 0.407 nan 8.270 nan 0.000 0.529 123 G N 1.357 110.155 108.800 -0.004 0.000 3.211 123 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.206 123 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.206 123 G C 0.513 175.416 174.900 0.005 0.000 1.418 123 G CA -0.216 44.884 45.100 0.001 0.000 0.958 123 G HN 0.487 nan 8.290 nan 0.000 0.567 124 A N 0.000 122.822 122.820 0.004 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.041 52.037 0.007 0.000 0.836 124 A CB 0.000 19.003 19.000 0.005 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486