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 1brh_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YAQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.050 176.094 -0.074 0.000 1.182 3 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.049 123.569 120.570 -0.084 0.000 2.330 4 I HA 0.480 4.650 4.170 0.000 0.000 0.286 4 I C -0.016 176.096 176.117 -0.007 0.000 1.025 4 I CA -0.422 60.851 61.300 -0.045 0.000 1.197 4 I CB 1.367 39.324 38.000 -0.071 0.000 1.358 4 I HN 0.819 nan 8.210 nan 0.000 0.467 5 N N 3.452 122.142 118.700 -0.016 0.000 2.390 5 N HA 0.033 4.773 4.740 0.000 0.000 0.259 5 N C -0.179 175.298 175.510 -0.054 0.000 1.395 5 N CA -0.405 52.645 53.050 0.000 0.000 0.852 5 N CB 0.273 38.713 38.487 -0.079 0.000 1.371 5 N HN 0.488 nan 8.380 nan 0.000 0.491 6 T N -3.399 111.129 114.554 -0.043 0.000 2.944 6 T HA 0.479 4.830 4.350 0.000 0.000 0.284 6 T C 0.930 175.598 174.700 -0.055 0.000 1.010 6 T CA -0.589 61.464 62.100 -0.078 0.000 1.025 6 T CB 0.633 69.503 68.868 0.003 0.000 1.079 6 T HN -0.142 nan 8.240 nan 0.000 0.516 7 F N 0.728 120.705 119.950 0.045 0.000 2.095 7 F HA -0.044 4.483 4.527 0.000 0.000 0.298 7 F C 2.421 178.246 175.800 0.041 0.000 1.104 7 F CA 1.570 59.597 58.000 0.045 0.000 1.232 7 F CB -0.508 38.513 39.000 0.035 0.000 0.987 7 F HN 0.599 nan 8.300 nan 0.000 0.475 8 D N -0.438 120.092 120.400 0.217 0.000 2.149 8 D HA -0.082 4.558 4.640 0.000 0.000 0.201 8 D C 2.510 178.871 176.300 0.103 0.000 0.972 8 D CA 1.394 55.473 54.000 0.132 0.000 0.835 8 D CB -0.800 40.056 40.800 0.094 0.000 0.966 8 D HN 0.355 nan 8.370 nan 0.000 0.476 9 G N 1.186 110.040 108.800 0.091 0.000 2.421 9 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 9 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 9 G C 1.749 176.712 174.900 0.105 0.000 1.171 9 G CA 1.112 46.264 45.100 0.086 0.000 0.775 9 G HN 0.326 nan 8.290 nan 0.000 0.543 10 V N 0.394 120.356 119.914 0.079 0.000 2.649 10 V HA 0.294 4.414 4.120 0.000 0.000 0.248 10 V C 2.900 179.039 176.094 0.075 0.000 1.054 10 V CA 1.803 64.135 62.300 0.054 0.000 1.073 10 V CB -0.371 31.433 31.823 -0.032 0.000 0.699 10 V HN 0.420 nan 8.190 nan 0.000 0.463 11 A N 0.294 123.174 122.820 0.101 0.000 1.883 11 A HA -0.236 4.084 4.320 0.000 0.000 0.217 11 A C 1.963 179.580 177.584 0.054 0.000 1.186 11 A CA 2.227 54.325 52.037 0.101 0.000 0.624 11 A CB -0.900 18.173 19.000 0.122 0.000 0.822 11 A HN 0.607 nan 8.150 nan 0.000 0.444 12 D N -1.990 118.438 120.400 0.046 0.000 2.144 12 D HA -0.116 4.524 4.640 0.000 0.000 0.200 12 D C 1.701 177.965 176.300 -0.060 0.000 0.978 12 D CA 1.350 55.339 54.000 -0.019 0.000 0.833 12 D CB -0.425 40.375 40.800 0.000 0.000 0.961 12 D HN 0.567 nan 8.370 nan 0.000 0.470 13 Y N 1.627 121.885 120.300 -0.070 0.000 2.181 13 Y HA -0.144 4.407 4.550 0.000 0.000 0.288 13 Y C 2.218 178.032 175.900 -0.144 0.000 1.146 13 Y CA 1.542 59.630 58.100 -0.021 0.000 1.164 13 Y CB -0.356 38.150 38.460 0.077 0.000 0.982 13 Y HN -0.058 nan 8.280 nan 0.000 0.515 14 A N -0.142 122.717 122.820 0.065 0.000 1.898 14 A HA -0.183 4.137 4.320 0.000 0.000 0.216 14 A C 2.140 179.345 177.584 -0.632 0.000 1.181 14 A CA 1.637 53.576 52.037 -0.163 0.000 0.620 14 A CB -0.638 18.343 19.000 -0.031 0.000 0.819 14 A HN 0.615 nan 8.150 nan 0.000 0.442 15 Q N -0.916 118.637 119.800 -0.411 0.000 2.167 15 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 15 Q C 1.990 177.492 176.000 -0.831 0.000 0.970 15 Q CA 1.794 57.298 55.803 -0.498 0.000 0.855 15 Q CB -0.164 28.469 28.738 -0.174 0.000 0.911 15 Q HN 0.703 nan 8.270 nan 0.000 0.438 16 T N -0.506 113.538 114.554 -0.850 0.000 2.814 16 T HA -0.069 4.281 4.350 0.000 0.000 0.254 16 T C 1.049 174.937 174.700 -1.354 0.000 1.037 16 T CA 0.951 62.408 62.100 -1.071 0.000 1.143 16 T CB -0.192 67.967 68.868 -1.182 0.000 0.866 16 T HN 0.258 nan 8.240 nan 0.000 0.431 17 Y N 0.391 120.172 120.300 -0.865 0.000 2.482 17 Y HA 0.237 4.787 4.550 0.000 0.000 0.270 17 Y C 0.554 176.117 175.900 -0.562 0.000 1.152 17 Y CA -0.726 56.968 58.100 -0.677 0.000 1.292 17 Y CB -0.889 37.136 38.460 -0.726 0.000 1.070 17 Y HN 0.428 nan 8.280 nan 0.000 0.528 18 H N 0.269 119.013 119.070 -0.544 0.000 2.713 18 H HA -0.203 4.353 4.556 0.000 0.000 0.311 18 H C -0.183 175.144 175.328 -0.003 0.000 1.175 18 H CA 0.812 56.436 56.048 -0.707 0.000 1.143 18 H CB -1.690 27.850 29.762 -0.370 0.000 1.434 18 H HN 0.474 nan 8.280 nan 0.000 0.418 19 K N -1.317 119.155 120.400 0.121 0.000 2.685 19 K HA 0.484 4.804 4.320 0.000 0.000 0.290 19 K C -1.299 175.445 176.600 0.241 0.000 1.018 19 K CA -1.149 55.305 56.287 0.278 0.000 0.860 19 K CB 1.404 34.054 32.500 0.250 0.000 1.498 19 K HN 0.027 nan 8.250 nan 0.000 0.390 20 L N 1.342 122.635 121.223 0.116 0.000 2.418 20 L HA 0.403 4.743 4.340 0.000 0.000 0.265 20 L C -1.996 174.829 176.870 -0.075 0.000 1.143 20 L CA -2.036 52.758 54.840 -0.077 0.000 0.809 20 L CB 0.647 42.577 42.059 -0.214 0.000 1.124 20 L HN 0.541 nan 8.230 nan 0.000 0.456 21 P HA -0.010 nan 4.420 nan 0.000 0.270 21 P C -0.182 177.078 177.300 -0.067 0.000 1.227 21 P CA -0.227 62.551 63.100 -0.536 0.000 0.788 21 P CB 0.459 31.798 31.700 -0.602 0.000 0.926 22 D N 0.418 120.771 120.400 -0.079 0.000 2.265 22 D HA -0.136 4.504 4.640 0.000 0.000 0.208 22 D C 1.190 177.468 176.300 -0.037 0.000 0.977 22 D CA 1.027 55.013 54.000 -0.023 0.000 0.871 22 D CB -0.481 40.300 40.800 -0.032 0.000 0.925 22 D HN 0.499 nan 8.370 nan 0.000 0.485 23 N N -0.068 118.574 118.700 -0.097 0.000 2.521 23 N HA -0.156 4.585 4.740 0.000 0.000 0.188 23 N C -0.083 175.225 175.510 -0.337 0.000 1.146 23 N CA 0.071 52.993 53.050 -0.214 0.000 0.893 23 N CB -0.318 37.992 38.487 -0.295 0.000 0.975 23 N HN 0.181 nan 8.380 nan 0.000 0.451 24 Y N 1.232 121.484 120.300 -0.080 0.000 2.352 24 Y HA 0.528 5.079 4.550 0.001 0.000 0.326 24 Y C 0.768 176.639 175.900 -0.049 0.000 1.166 24 Y CA -1.003 57.057 58.100 -0.066 0.000 1.182 24 Y CB 1.344 39.777 38.460 -0.045 0.000 1.216 24 Y HN -0.043 nan 8.280 nan 0.000 0.474 25 I N -1.037 119.585 120.570 0.087 0.000 2.802 25 I HA 0.598 4.768 4.170 0.000 0.000 0.298 25 I C -0.326 175.813 176.117 0.037 0.000 1.176 25 I CA -1.182 60.139 61.300 0.036 0.000 1.025 25 I CB 2.189 40.172 38.000 -0.029 0.000 1.243 25 I HN 0.556 nan 8.210 nan 0.000 0.424 26 T N 0.377 114.962 114.554 0.052 0.000 2.813 26 T HA 0.293 4.643 4.350 0.000 0.000 0.297 26 T C 0.760 175.484 174.700 0.039 0.000 1.036 26 T CA -0.395 61.742 62.100 0.062 0.000 1.044 26 T CB 1.395 70.309 68.868 0.078 0.000 0.993 26 T HN 0.804 nan 8.240 nan 0.000 0.535 27 K N 0.570 121.015 120.400 0.074 0.000 2.097 27 K HA -0.109 4.211 4.320 0.000 0.000 0.206 27 K C 2.696 179.421 176.600 0.208 0.000 1.049 27 K CA 1.598 57.974 56.287 0.148 0.000 0.933 27 K CB -0.272 32.384 32.500 0.260 0.000 0.717 27 K HN 0.781 nan 8.250 nan 0.000 0.442 28 S N 0.505 116.292 115.700 0.144 0.000 2.461 28 S HA -0.076 4.394 4.470 0.000 0.000 0.228 28 S C 1.721 176.390 174.600 0.114 0.000 1.005 28 S CA 0.716 58.995 58.200 0.133 0.000 0.942 28 S CB 0.010 63.269 63.200 0.098 0.000 0.776 28 S HN 0.247 nan 8.310 nan 0.000 0.514 29 E N 1.497 121.751 120.200 0.089 0.000 2.072 29 E HA 0.048 4.399 4.350 0.000 0.000 0.191 29 E C 2.408 179.054 176.600 0.076 0.000 0.985 29 E CA 1.007 57.448 56.400 0.067 0.000 0.801 29 E CB -0.380 29.346 29.700 0.044 0.000 0.750 29 E HN 0.709 nan 8.360 nan 0.000 0.452 30 A N 1.033 123.901 122.820 0.078 0.000 1.902 30 A HA -0.260 4.060 4.320 0.000 0.000 0.217 30 A C 2.041 179.792 177.584 0.279 0.000 1.181 30 A CA 1.428 53.524 52.037 0.098 0.000 0.623 30 A CB -0.454 18.482 19.000 -0.107 0.000 0.818 30 A HN 0.177 nan 8.150 nan 0.000 0.443 31 Q N -0.688 119.318 119.800 0.342 0.000 2.084 31 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 31 Q C 2.395 178.481 176.000 0.144 0.000 0.978 31 Q CA 1.368 57.328 55.803 0.261 0.000 0.844 31 Q CB -0.392 28.462 28.738 0.192 0.000 0.898 31 Q HN 0.691 nan 8.270 nan 0.000 0.426 32 A N 0.718 123.607 122.820 0.116 0.000 1.972 32 A HA -0.128 4.192 4.320 0.000 0.000 0.219 32 A C 1.929 179.556 177.584 0.072 0.000 1.169 32 A CA 1.014 53.097 52.037 0.076 0.000 0.635 32 A CB -0.478 18.560 19.000 0.064 0.000 0.810 32 A HN 0.302 nan 8.150 nan 0.000 0.446 33 L N -1.598 119.677 121.223 0.086 0.000 2.552 33 L HA 0.148 4.488 4.340 0.000 0.000 0.227 33 L C 1.600 178.519 176.870 0.083 0.000 1.146 33 L CA 0.663 55.547 54.840 0.072 0.000 0.858 33 L CB -0.016 42.081 42.059 0.063 0.000 0.969 33 L HN 0.611 nan 8.230 nan 0.000 0.451 34 G N -1.636 107.229 108.800 0.107 0.000 2.159 34 G HA2 -0.261 3.699 3.960 0.000 0.000 0.170 34 G HA3 -0.261 3.699 3.960 0.000 0.000 0.170 34 G C -0.293 174.694 174.900 0.145 0.000 1.007 34 G CA -0.476 44.681 45.100 0.094 0.000 0.672 34 G HN 0.234 nan 8.290 nan 0.000 0.507 35 W N 1.800 123.097 121.300 -0.007 0.000 2.303 35 W HA 0.551 5.211 4.660 0.000 0.000 0.318 35 W C -0.305 176.211 176.519 -0.005 0.000 1.362 35 W CA -0.681 56.657 57.345 -0.013 0.000 1.234 35 W CB 0.951 30.401 29.460 -0.017 0.000 1.248 35 W HN 0.262 nan 8.180 nan 0.000 0.546 36 V N 9.409 129.079 119.914 -0.406 0.000 2.326 36 V HA 0.305 4.425 4.120 0.000 0.000 0.281 36 V C 1.103 176.764 176.094 -0.721 0.000 1.015 36 V CA -0.057 61.938 62.300 -0.509 0.000 0.823 36 V CB 0.353 32.049 31.823 -0.211 0.000 1.009 36 V HN 0.877 nan 8.190 nan 0.000 0.436 37 A N 3.694 125.873 122.820 -1.067 0.000 1.917 37 A HA -0.149 4.172 4.320 0.000 0.000 0.219 37 A C 2.267 179.829 177.584 -0.038 0.000 1.182 37 A CA 2.516 54.199 52.037 -0.590 0.000 0.633 37 A CB -0.367 18.358 19.000 -0.459 0.000 0.819 37 A HN 0.691 nan 8.150 nan 0.000 0.448 38 S N -0.663 115.015 115.700 -0.036 0.000 2.469 38 S HA -0.083 4.387 4.470 0.000 0.000 0.238 38 S C 1.535 176.271 174.600 0.227 0.000 0.998 38 S CA 1.473 59.765 58.200 0.154 0.000 0.957 38 S CB -0.138 63.086 63.200 0.039 0.000 0.764 38 S HN 0.678 nan 8.310 nan 0.000 0.514 39 K N 0.045 120.450 120.400 0.008 0.000 2.358 39 K HA 0.235 4.555 4.320 0.000 0.000 0.200 39 K C 1.001 177.357 176.600 -0.407 0.000 1.030 39 K CA 0.318 56.553 56.287 -0.088 0.000 1.097 39 K CB 0.489 32.950 32.500 -0.066 0.000 0.862 39 K HN 0.255 nan 8.250 nan 0.000 0.534 40 G N 3.845 112.276 108.800 -0.614 0.000 2.390 40 G HA2 -0.278 3.683 3.960 0.000 0.000 0.299 40 G HA3 -0.278 3.683 3.960 0.000 0.000 0.299 40 G C 0.178 174.929 174.900 -0.249 0.000 1.002 40 G CA 0.821 45.464 45.100 -0.762 0.000 0.979 40 G HN 0.537 nan 8.290 nan 0.000 0.513 41 N N -0.577 118.119 118.700 -0.006 0.000 2.251 41 N HA 0.182 4.922 4.740 0.000 0.000 0.217 41 N C 1.694 177.304 175.510 0.167 0.000 1.124 41 N CA 0.200 53.288 53.050 0.064 0.000 0.843 41 N CB 0.118 38.633 38.487 0.046 0.000 1.024 41 N HN 0.396 nan 8.380 nan 0.000 0.501 42 L N 1.168 122.531 121.223 0.234 0.000 1.997 42 L HA -0.116 4.224 4.340 0.000 0.000 0.216 42 L C 2.257 179.161 176.870 0.057 0.000 1.074 42 L CA 2.126 56.997 54.840 0.052 0.000 0.763 42 L CB -1.058 40.822 42.059 -0.299 0.000 0.890 42 L HN 0.289 nan 8.230 nan 0.000 0.434 43 A N -1.220 121.669 122.820 0.114 0.000 1.978 43 A HA -0.211 4.109 4.320 0.000 0.000 0.220 43 A C 1.958 179.560 177.584 0.029 0.000 1.170 43 A CA 1.919 53.998 52.037 0.070 0.000 0.636 43 A CB -0.705 18.314 19.000 0.033 0.000 0.810 43 A HN 0.613 nan 8.150 nan 0.000 0.448 44 D N -0.542 119.879 120.400 0.035 0.000 2.162 44 D HA -0.066 4.574 4.640 0.000 0.000 0.205 44 D C 2.112 178.428 176.300 0.028 0.000 0.964 44 D CA 1.812 55.827 54.000 0.024 0.000 0.847 44 D CB -0.262 40.551 40.800 0.023 0.000 0.988 44 D HN 0.488 nan 8.370 nan 0.000 0.480 45 V N -1.854 118.087 119.914 0.046 0.000 3.354 45 V HA 0.486 4.606 4.120 0.000 0.000 0.258 45 V C 0.827 176.937 176.094 0.027 0.000 1.159 45 V CA 0.677 63.004 62.300 0.046 0.000 1.125 45 V CB -0.011 31.861 31.823 0.082 0.000 0.774 45 V HN 0.072 nan 8.190 nan 0.000 0.464 46 A N 1.138 123.964 122.820 0.009 0.000 3.300 46 A HA 0.720 5.040 4.320 0.000 0.000 0.300 46 A C -2.953 174.616 177.584 -0.026 0.000 1.099 46 A CA -1.143 50.883 52.037 -0.018 0.000 0.846 46 A CB 0.129 19.101 19.000 -0.045 0.000 1.255 46 A HN 0.363 nan 8.150 nan 0.000 0.519 47 P HA 0.294 nan 4.420 nan 0.000 0.264 47 P C 1.220 178.497 177.300 -0.038 0.000 1.193 47 P CA 2.083 65.171 63.100 -0.021 0.000 0.763 47 P CB 0.802 32.490 31.700 -0.019 0.000 0.810 48 G N 1.318 110.093 108.800 -0.043 0.000 2.179 48 G HA2 -0.217 3.744 3.960 0.000 0.000 0.260 48 G HA3 -0.217 3.744 3.960 0.000 0.000 0.260 48 G C 0.173 175.011 174.900 -0.103 0.000 0.977 48 G CA 0.007 45.066 45.100 -0.069 0.000 0.641 48 G HN 0.524 nan 8.290 nan 0.000 0.533 49 K N 0.362 120.703 120.400 -0.099 0.000 2.123 49 K HA 0.785 5.105 4.320 0.000 0.000 0.248 49 K C -0.198 176.277 176.600 -0.208 0.000 0.969 49 K CA -0.357 55.825 56.287 -0.175 0.000 0.882 49 K CB 1.815 34.226 32.500 -0.149 0.000 1.080 49 K HN 0.162 nan 8.250 nan 0.000 0.441 50 S N 0.748 116.229 115.700 -0.365 0.000 2.599 50 S HA 0.483 4.953 4.470 0.000 0.000 0.287 50 S C -0.266 174.153 174.600 -0.301 0.000 1.105 50 S CA -0.845 57.108 58.200 -0.413 0.000 0.899 50 S CB 1.259 64.191 63.200 -0.447 0.000 1.100 50 S HN 0.320 nan 8.310 nan 0.000 0.482 51 I N 2.402 122.795 120.570 -0.296 0.000 2.496 51 I HA 0.567 4.737 4.170 0.000 0.000 0.285 51 I C 0.871 177.074 176.117 0.143 0.000 1.080 51 I CA 0.594 61.796 61.300 -0.164 0.000 1.404 51 I CB 0.075 37.894 38.000 -0.302 0.000 1.403 51 I HN 0.855 nan 8.210 nan 0.000 0.539 52 G N 2.642 111.564 108.800 0.202 0.000 2.616 52 G HA2 0.508 4.468 3.960 0.000 0.000 0.294 52 G HA3 0.508 4.468 3.960 0.000 0.000 0.294 52 G C -0.019 174.979 174.900 0.163 0.000 1.489 52 G CA 0.113 45.339 45.100 0.211 0.000 0.836 52 G HN 0.933 nan 8.290 nan 0.000 0.527 53 G N -0.188 108.721 108.800 0.180 0.000 2.179 53 G HA2 -0.195 3.766 3.960 0.000 0.000 0.220 53 G HA3 -0.195 3.766 3.960 0.000 0.000 0.220 53 G C -0.050 174.935 174.900 0.142 0.000 0.990 53 G CA 0.369 45.592 45.100 0.206 0.000 0.646 53 G HN 0.795 nan 8.290 nan 0.000 0.517 54 D N 0.811 121.290 120.400 0.131 0.000 2.339 54 D HA 0.372 5.012 4.640 0.000 0.000 0.245 54 D C 1.138 177.495 176.300 0.095 0.000 1.115 54 D CA -0.174 53.892 54.000 0.110 0.000 0.917 54 D CB 0.959 41.834 40.800 0.126 0.000 1.192 54 D HN 0.063 nan 8.370 nan 0.000 0.428 55 I N 1.510 122.123 120.570 0.071 0.000 2.634 55 I HA 0.028 4.198 4.170 0.000 0.000 0.284 55 I C 0.216 176.408 176.117 0.126 0.000 1.124 55 I CA -0.031 61.306 61.300 0.062 0.000 1.417 55 I CB -0.064 37.950 38.000 0.022 0.000 1.396 55 I HN 0.231 nan 8.210 nan 0.000 0.571 56 F N 5.487 125.432 119.950 -0.009 0.000 2.402 56 F HA 0.217 4.745 4.527 0.000 0.000 0.355 56 F C 1.355 177.138 175.800 -0.030 0.000 1.123 56 F CA -0.523 57.460 58.000 -0.028 0.000 1.021 56 F CB 1.417 40.408 39.000 -0.015 0.000 1.160 56 F HN 0.581 nan 8.300 nan 0.000 0.451 57 S N 3.509 118.839 115.700 -0.617 0.000 2.382 57 S HA -0.174 4.296 4.470 0.000 0.000 0.228 57 S C 1.151 175.409 174.600 -0.569 0.000 1.027 57 S CA 1.245 59.170 58.200 -0.458 0.000 0.991 57 S CB -0.545 62.444 63.200 -0.351 0.000 0.823 57 S HN 0.908 nan 8.310 nan 0.000 0.469 58 N N 0.654 118.695 118.700 -1.097 0.000 2.776 58 N HA -0.219 4.521 4.740 0.000 0.000 0.249 58 N C 0.845 176.183 175.510 -0.286 0.000 1.111 58 N CA 1.458 54.211 53.050 -0.496 0.000 0.711 58 N CB -2.088 36.267 38.487 -0.220 0.000 1.065 58 N HN 0.710 nan 8.380 nan 0.000 0.556 59 R N 0.050 120.353 120.500 -0.329 0.000 2.094 59 R HA -0.076 4.264 4.340 0.000 0.000 0.239 59 R C 2.322 178.552 176.300 -0.116 0.000 1.137 59 R CA 2.878 58.865 56.100 -0.188 0.000 0.943 59 R CB -2.047 nan 30.300 nan 0.000 0.850 59 R HN 0.831 nan 8.270 nan 0.000 0.433 60 E N 0.303 120.445 120.200 -0.097 0.000 2.520 60 E HA 0.290 4.640 4.350 0.000 0.000 0.201 60 E C 1.832 178.412 176.600 -0.032 0.000 1.122 60 E CA 1.031 57.407 56.400 -0.039 0.000 0.896 60 E CB -1.453 28.250 29.700 0.006 0.000 0.891 60 E HN 1.765 nan 8.360 nan 0.000 0.533 61 G N 0.724 109.485 108.800 -0.064 0.000 2.296 61 G HA2 -0.396 3.565 3.960 0.000 0.000 0.282 61 G HA3 -0.396 3.565 3.960 0.000 0.000 0.282 61 G C 1.233 176.083 174.900 -0.083 0.000 1.014 61 G CA 0.900 45.958 45.100 -0.070 0.000 0.812 61 G HN 0.586 nan 8.290 nan 0.000 0.508 62 K N -1.039 119.313 120.400 -0.081 0.000 2.155 62 K HA 0.117 4.437 4.320 0.000 0.000 0.203 62 K C 1.305 177.727 176.600 -0.296 0.000 1.052 62 K CA 0.552 56.789 56.287 -0.084 0.000 0.948 62 K CB 0.196 32.766 32.500 0.116 0.000 0.728 62 K HN 0.459 nan 8.250 nan 0.000 0.448 63 L N 3.559 124.456 121.223 -0.543 0.000 2.312 63 L HA 0.234 4.575 4.340 0.000 0.000 0.281 63 L C -2.150 174.490 176.870 -0.383 0.000 1.070 63 L CA -2.418 51.921 54.840 -0.836 0.000 0.805 63 L CB 0.793 41.873 42.059 -1.632 0.000 1.174 63 L HN -0.081 nan 8.230 nan 0.000 0.434 64 P HA 0.025 nan 4.420 nan 0.000 0.263 64 P C -0.162 177.289 177.300 0.252 0.000 1.195 64 P CA -0.007 63.126 63.100 0.055 0.000 0.762 64 P CB 0.664 32.431 31.700 0.112 0.000 0.799 65 G N 2.566 111.457 108.800 0.152 0.000 2.477 65 G HA2 0.597 4.557 3.960 0.000 0.000 0.304 65 G HA3 0.597 4.557 3.960 0.000 0.000 0.304 65 G C -0.864 174.082 174.900 0.077 0.000 1.175 65 G CA -0.465 44.722 45.100 0.144 0.000 0.907 65 G HN 0.607 nan 8.290 nan 0.000 0.509 66 K N -0.987 119.435 120.400 0.037 0.000 2.622 66 K HA 0.518 4.838 4.320 0.000 0.000 0.273 66 K C -0.112 176.472 176.600 -0.025 0.000 0.957 66 K CA -0.370 55.916 56.287 -0.001 0.000 0.861 66 K CB 0.816 33.306 32.500 -0.017 0.000 1.405 66 K HN 0.866 nan 8.250 nan 0.000 0.406 67 S N 0.912 116.598 115.700 -0.024 0.000 2.546 67 S HA 0.387 4.857 4.470 0.000 0.000 0.290 67 S C 1.182 175.752 174.600 -0.051 0.000 1.262 67 S CA 1.121 59.303 58.200 -0.031 0.000 1.083 67 S CB -0.423 62.764 63.200 -0.022 0.000 0.859 67 S HN 1.322 nan 8.310 nan 0.000 0.495 68 G N 1.547 110.312 108.800 -0.057 0.000 2.162 68 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 68 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 68 G C 0.266 175.091 174.900 -0.124 0.000 0.976 68 G CA 0.491 45.545 45.100 -0.077 0.000 0.655 68 G HN 1.087 nan 8.290 nan 0.000 0.533 69 R N 0.903 121.318 120.500 -0.143 0.000 2.297 69 R HA 0.577 4.917 4.340 0.000 0.000 0.308 69 R C 0.159 176.292 176.300 -0.279 0.000 1.029 69 R CA 0.466 56.410 56.100 -0.260 0.000 0.929 69 R CB 0.673 30.794 30.300 -0.299 0.000 1.046 69 R HN 0.363 nan 8.270 nan 0.000 0.461 70 T N 0.622 114.949 114.554 -0.378 0.000 2.893 70 T HA 0.467 4.817 4.350 0.000 0.000 0.291 70 T C -0.919 173.508 174.700 -0.454 0.000 1.028 70 T CA -0.788 61.143 62.100 -0.282 0.000 0.995 70 T CB 0.949 69.718 68.868 -0.165 0.000 1.051 70 T HN 0.595 nan 8.240 nan 0.000 0.470 71 W N 1.159 122.373 121.300 -0.143 0.000 2.496 71 W HA 0.724 5.384 4.660 0.000 0.000 0.327 71 W C 0.695 177.075 176.519 -0.232 0.000 1.086 71 W CA -0.935 56.306 57.345 -0.174 0.000 1.222 71 W CB 1.636 31.091 29.460 -0.007 0.000 1.304 71 W HN 0.547 nan 8.180 nan 0.000 0.547 72 R N 1.321 121.658 120.500 -0.272 0.000 2.854 72 R HA 0.479 4.820 4.340 0.000 0.000 0.271 72 R C -0.682 175.431 176.300 -0.310 0.000 0.994 72 R CA -1.102 54.749 56.100 -0.415 0.000 0.945 72 R CB 2.436 32.314 30.300 -0.704 0.000 1.194 72 R HN 0.600 nan 8.270 nan 0.000 0.476 73 E N 0.432 120.642 120.200 0.017 0.000 2.359 73 E HA 0.825 5.175 4.350 0.000 0.000 0.266 73 E C -1.561 175.197 176.600 0.264 0.000 0.920 73 E CA -1.295 55.214 56.400 0.182 0.000 0.788 73 E CB 2.218 32.048 29.700 0.216 0.000 1.279 73 E HN 0.542 nan 8.360 nan 0.000 0.438 74 A N 1.541 124.494 122.820 0.221 0.000 2.547 74 A HA 0.448 4.768 4.320 0.000 0.000 0.297 74 A C -1.669 175.992 177.584 0.128 0.000 1.056 74 A CA -0.955 51.148 52.037 0.110 0.000 0.688 74 A CB 1.474 20.361 19.000 -0.188 0.000 1.282 74 A HN 0.613 nan 8.150 nan 0.000 0.400 75 D N 1.367 121.880 120.400 0.189 0.000 2.389 75 D HA 0.474 5.115 4.640 0.000 0.000 0.247 75 D C 0.023 176.388 176.300 0.109 0.000 1.128 75 D CA 0.508 54.571 54.000 0.105 0.000 0.884 75 D CB 0.664 41.484 40.800 0.034 0.000 1.194 75 D HN 0.302 nan 8.370 nan 0.000 0.441 76 I N 2.450 122.985 120.570 -0.059 0.000 2.603 76 I HA 0.205 4.376 4.170 0.000 0.000 0.300 76 I C 0.529 176.531 176.117 -0.192 0.000 1.017 76 I CA -0.605 60.555 61.300 -0.234 0.000 1.098 76 I CB 1.487 39.019 38.000 -0.780 0.000 1.279 76 I HN 0.365 nan 8.210 nan 0.000 0.437 77 N N 2.361 120.958 118.700 -0.171 0.000 2.753 77 N HA -0.294 4.446 4.740 0.000 0.000 0.251 77 N C -0.453 175.030 175.510 -0.044 0.000 1.097 77 N CA 0.790 53.773 53.050 -0.111 0.000 0.786 77 N CB -1.783 36.633 38.487 -0.119 0.000 1.137 77 N HN 0.655 nan 8.380 nan 0.000 0.566 78 Y N 1.157 121.388 120.300 -0.115 0.000 2.319 78 Y HA 0.407 4.958 4.550 0.000 0.000 0.328 78 Y C 1.824 177.660 175.900 -0.106 0.000 1.133 78 Y CA 1.116 59.158 58.100 -0.096 0.000 1.265 78 Y CB 0.820 39.215 38.460 -0.108 0.000 1.218 78 Y HN 0.189 nan 8.280 nan 0.000 0.508 79 T N -0.659 113.346 114.554 -0.915 0.000 3.250 79 T HA 0.338 4.688 4.350 0.000 0.000 0.265 79 T C -0.010 174.190 174.700 -0.834 0.000 0.973 79 T CA 0.437 62.165 62.100 -0.620 0.000 1.040 79 T CB -0.311 68.363 68.868 -0.323 0.000 1.167 79 T HN 0.664 nan 8.240 nan 0.000 0.471 80 S N -0.573 114.557 115.700 -0.951 0.000 2.611 80 S HA 0.698 5.168 4.470 0.000 0.000 0.268 80 S C 0.214 174.656 174.600 -0.264 0.000 1.156 80 S CA -0.183 57.724 58.200 -0.487 0.000 0.817 80 S CB 1.171 64.246 63.200 -0.208 0.000 1.122 80 S HN 1.800 nan 8.310 nan 0.000 0.466 81 G N 0.255 109.042 108.800 -0.022 0.000 2.632 81 G HA2 0.020 3.980 3.960 0.000 0.000 0.224 81 G HA3 0.020 3.980 3.960 0.000 0.000 0.224 81 G C -0.681 174.313 174.900 0.156 0.000 1.341 81 G CA -0.408 44.708 45.100 0.027 0.000 0.880 81 G HN 1.074 nan 8.290 nan 0.000 0.566 82 F N 1.472 121.562 119.950 0.233 0.000 2.490 82 F HA 0.466 4.993 4.527 0.000 0.000 0.336 82 F C 1.913 177.919 175.800 0.342 0.000 1.178 82 F CA 0.284 58.447 58.000 0.272 0.000 1.301 82 F CB 0.448 39.559 39.000 0.186 0.000 1.175 82 F HN 0.510 nan 8.300 nan 0.000 0.593 83 R N 1.476 122.272 120.500 0.494 0.000 2.734 83 R HA 0.065 4.405 4.340 0.000 0.000 0.266 83 R C 0.079 176.572 176.300 0.323 0.000 1.044 83 R CA -0.367 55.938 56.100 0.341 0.000 1.128 83 R CB 0.151 30.578 30.300 0.211 0.000 1.010 83 R HN 0.696 nan 8.270 nan 0.000 0.461 84 N N -1.053 117.785 118.700 0.230 0.000 2.566 84 N HA 0.060 4.801 4.740 0.000 0.000 0.299 84 N C -0.099 175.404 175.510 -0.011 0.000 1.277 84 N CA -0.700 52.431 53.050 0.134 0.000 0.965 84 N CB 0.601 39.153 38.487 0.109 0.000 1.142 84 N HN 0.454 nan 8.380 nan 0.000 0.596 85 S N -2.882 112.761 115.700 -0.095 0.000 2.575 85 S HA 0.235 4.705 4.470 0.000 0.000 0.237 85 S C -0.840 173.568 174.600 -0.320 0.000 0.975 85 S CA -0.662 57.302 58.200 -0.394 0.000 0.960 85 S CB -0.555 62.596 63.200 -0.080 0.000 0.822 85 S HN 0.455 nan 8.310 nan 0.000 0.472 86 D N 2.695 123.002 120.400 -0.155 0.000 2.232 86 D HA 0.500 5.141 4.640 0.000 0.000 0.242 86 D C 0.063 176.321 176.300 -0.071 0.000 1.093 86 D CA -0.159 53.827 54.000 -0.024 0.000 0.845 86 D CB 0.914 41.716 40.800 0.004 0.000 1.124 86 D HN 0.169 nan 8.370 nan 0.000 0.467 87 R N 1.800 122.307 120.500 0.012 0.000 2.771 87 R HA 0.562 4.902 4.340 0.000 0.000 0.274 87 R C -0.625 175.836 176.300 0.269 0.000 0.987 87 R CA -0.810 55.311 56.100 0.036 0.000 0.908 87 R CB 2.301 32.526 30.300 -0.125 0.000 1.213 87 R HN 0.407 nan 8.270 nan 0.000 0.468 88 I N 2.594 123.310 120.570 0.244 0.000 2.441 88 I HA 0.314 4.484 4.170 0.000 0.000 0.295 88 I C -0.826 175.490 176.117 0.332 0.000 0.994 88 I CA -0.992 60.514 61.300 0.343 0.000 1.144 88 I CB 1.451 39.635 38.000 0.305 0.000 1.314 88 I HN 0.171 nan 8.210 nan 0.000 0.445 89 L N 8.239 129.670 121.223 0.347 0.000 2.305 89 L HA 0.427 4.767 4.340 0.000 0.000 0.284 89 L C -1.011 176.193 176.870 0.556 0.000 1.013 89 L CA -0.619 54.396 54.840 0.291 0.000 0.819 89 L CB 1.184 43.227 42.059 -0.028 0.000 1.227 89 L HN 0.458 nan 8.230 nan 0.000 0.417 90 Y N 0.701 121.226 120.300 0.376 0.000 2.425 90 Y HA 0.719 5.269 4.550 0.000 0.000 0.344 90 Y C 0.142 176.007 175.900 -0.057 0.000 0.969 90 Y CA -1.375 56.874 58.100 0.249 0.000 1.052 90 Y CB 1.170 39.751 38.460 0.202 0.000 1.215 90 Y HN 0.558 nan 8.280 nan 0.000 0.451 91 S N 0.437 115.896 115.700 -0.403 0.000 2.730 91 S HA 0.329 4.799 4.470 0.000 0.000 0.284 91 S C 0.801 174.861 174.600 -0.899 0.000 1.153 91 S CA -0.166 57.425 58.200 -1.014 0.000 0.995 91 S CB 1.112 63.414 63.200 -1.496 0.000 1.058 91 S HN 0.924 nan 8.310 nan 0.000 0.552 92 S N 0.013 115.228 115.700 -0.809 0.000 2.474 92 S HA -0.084 4.386 4.470 0.000 0.000 0.235 92 S C 0.621 174.785 174.600 -0.728 0.000 0.997 92 S CA 0.795 58.563 58.200 -0.720 0.000 0.949 92 S CB -0.748 62.190 63.200 -0.437 0.000 0.766 92 S HN 0.873 nan 8.310 nan 0.000 0.517 93 D N -0.793 119.269 120.400 -0.564 0.000 2.388 93 D HA 0.084 4.724 4.640 0.000 0.000 0.221 93 D C -0.428 175.824 176.300 -0.080 0.000 1.133 93 D CA -0.729 53.111 54.000 -0.267 0.000 0.831 93 D CB -1.243 39.478 40.800 -0.131 0.000 0.962 93 D HN 0.565 nan 8.370 nan 0.000 0.502 94 W N 0.515 121.811 121.300 -0.007 0.000 4.949 94 W HA -0.222 4.438 4.660 0.000 0.000 0.380 94 W C -0.481 176.083 176.519 0.075 0.000 1.446 94 W CA -0.370 57.019 57.345 0.073 0.000 0.869 94 W CB -2.317 27.211 29.460 0.114 0.000 2.591 94 W HN 0.061 nan 8.180 nan 0.000 1.398 95 L N 1.889 123.202 121.223 0.150 0.000 2.395 95 L HA 0.498 4.838 4.340 0.000 0.000 0.269 95 L C 0.954 178.032 176.870 0.348 0.000 1.133 95 L CA -0.767 54.211 54.840 0.231 0.000 0.812 95 L CB 0.439 42.696 42.059 0.329 0.000 1.125 95 L HN -0.088 nan 8.230 nan 0.000 0.452 96 I N 2.456 123.180 120.570 0.256 0.000 2.466 96 I HA 0.358 4.529 4.170 0.000 0.000 0.289 96 I C -0.897 175.259 176.117 0.065 0.000 1.026 96 I CA -0.480 60.992 61.300 0.288 0.000 1.078 96 I CB 1.614 39.750 38.000 0.226 0.000 1.249 96 I HN 0.435 nan 8.210 nan 0.000 0.429 97 Y N 4.347 124.792 120.300 0.241 0.000 2.524 97 Y HA 0.533 5.083 4.550 0.000 0.000 0.344 97 Y C 0.121 176.119 175.900 0.163 0.000 1.012 97 Y CA -0.767 57.422 58.100 0.148 0.000 1.068 97 Y CB 2.380 40.865 38.460 0.040 0.000 1.249 97 Y HN 0.504 nan 8.280 nan 0.000 0.468 98 K N -0.229 120.316 120.400 0.243 0.000 2.385 98 K HA 0.807 5.127 4.320 0.000 0.000 0.248 98 K C -1.374 175.287 176.600 0.102 0.000 0.955 98 K CA -0.734 55.623 56.287 0.116 0.000 0.816 98 K CB 2.373 34.671 32.500 -0.336 0.000 1.250 98 K HN 0.566 nan 8.250 nan 0.000 0.434 99 T N 0.295 114.869 114.554 0.033 0.000 2.916 99 T HA 0.331 4.682 4.350 0.000 0.000 0.298 99 T C -0.159 174.478 174.700 -0.106 0.000 1.031 99 T CA -0.370 61.620 62.100 -0.184 0.000 0.993 99 T CB 1.415 69.991 68.868 -0.486 0.000 1.045 99 T HN 0.795 nan 8.240 nan 0.000 0.454 100 T N -0.083 114.395 114.554 -0.127 0.000 3.091 100 T HA 0.254 4.604 4.350 0.000 0.000 0.277 100 T C 0.149 174.795 174.700 -0.089 0.000 0.996 100 T CA -0.057 62.015 62.100 -0.047 0.000 0.897 100 T CB -0.056 68.807 68.868 -0.007 0.000 1.109 100 T HN 0.632 nan 8.240 nan 0.000 0.534 101 D N -0.082 120.226 120.400 -0.153 0.000 2.891 101 D HA 0.141 4.781 4.640 0.000 0.000 0.332 101 D C -0.111 176.164 176.300 -0.042 0.000 1.369 101 D CA -0.784 53.166 54.000 -0.084 0.000 0.827 101 D CB -1.278 39.474 40.800 -0.081 0.000 1.141 101 D HN 0.427 nan 8.370 nan 0.000 0.464 102 H N 0.085 119.027 119.070 -0.214 0.000 2.748 102 H HA -0.262 4.294 4.556 0.000 0.000 0.322 102 H C -0.463 174.842 175.328 -0.038 0.000 1.208 102 H CA 0.880 56.803 56.048 -0.208 0.000 1.151 102 H CB -1.936 27.828 29.762 0.005 0.000 1.505 102 H HN 0.322 nan 8.280 nan 0.000 0.429 103 Y N -3.434 116.790 120.300 -0.125 0.000 4.409 103 Y HA -0.426 4.125 4.550 0.000 0.000 0.228 103 Y C 1.704 177.408 175.900 -0.327 0.000 1.108 103 Y CA 1.197 59.135 58.100 -0.271 0.000 1.955 103 Y CB -2.084 36.502 38.460 0.210 0.000 1.615 103 Y HN 0.613 nan 8.280 nan 0.000 0.665 104 Q N 0.219 119.906 119.800 -0.188 0.000 2.062 104 Q HA -0.009 4.331 4.340 0.000 0.000 0.196 104 Q C 1.179 177.043 176.000 -0.226 0.000 0.967 104 Q CA 1.650 57.388 55.803 -0.109 0.000 0.832 104 Q CB 0.203 28.909 28.738 -0.054 0.000 0.899 104 Q HN 0.621 nan 8.270 nan 0.000 0.442 105 T N -2.090 112.210 114.554 -0.422 0.000 2.906 105 T HA 0.649 4.999 4.350 0.000 0.000 0.295 105 T C -0.909 173.426 174.700 -0.608 0.000 1.061 105 T CA -0.829 61.071 62.100 -0.333 0.000 1.000 105 T CB 1.382 70.180 68.868 -0.117 0.000 1.103 105 T HN -0.016 nan 8.240 nan 0.000 0.486 106 F N 0.588 120.533 119.950 -0.008 0.000 2.576 106 F HA 0.738 5.266 4.527 0.000 0.000 0.313 106 F C 0.432 176.296 175.800 0.106 0.000 1.078 106 F CA -0.680 57.333 58.000 0.022 0.000 0.921 106 F CB 2.826 41.795 39.000 -0.053 0.000 1.232 106 F HN 0.963 nan 8.300 nan 0.000 0.459 107 T N -1.244 113.509 114.554 0.331 0.000 2.909 107 T HA 0.407 4.757 4.350 0.000 0.000 0.299 107 T C -1.019 173.738 174.700 0.095 0.000 1.073 107 T CA -1.160 61.063 62.100 0.204 0.000 0.999 107 T CB 1.980 70.875 68.868 0.044 0.000 1.098 107 T HN 0.647 nan 8.240 nan 0.000 0.477 108 K N 1.971 122.295 120.400 -0.127 0.000 2.368 108 K HA 0.346 4.666 4.320 0.000 0.000 0.282 108 K C 0.661 177.096 176.600 -0.274 0.000 1.035 108 K CA -0.401 55.545 56.287 -0.569 0.000 0.973 108 K CB 0.248 32.474 32.500 -0.458 0.000 0.957 108 K HN 0.766 nan 8.250 nan 0.000 0.474 109 I N 0.116 120.538 120.570 -0.246 0.000 4.456 109 I HA 0.275 4.446 4.170 0.000 0.000 0.329 109 I C 0.193 176.267 176.117 -0.071 0.000 1.313 109 I CA -0.606 60.624 61.300 -0.117 0.000 1.205 109 I CB 0.432 38.386 38.000 -0.076 0.000 1.179 109 I HN 0.298 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.453 120.500 -0.079 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 110 R CB 0.000 30.321 30.300 0.036 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535