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 3ju0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTDSKVKNA KSLEKEYKLT DGFGMHLLVH PNGSKYWRLS YRFEKKQRLL DATA SEQUENCE ALGVYPAVSL ADARQRRDEA KKLLAAGIDP SAKKQADNKT IQEKR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.647 174.600 0.078 0.000 1.055 2 S CA 0.000 58.243 58.200 0.071 0.000 1.107 2 S CB 0.000 63.242 63.200 0.069 0.000 0.593 3 L N 3.357 124.641 121.223 0.103 0.000 2.466 3 L HA 0.590 4.922 4.340 -0.014 0.000 0.257 3 L C 0.894 177.817 176.870 0.089 0.000 1.189 3 L CA -0.324 54.580 54.840 0.107 0.000 0.813 3 L CB 1.122 43.281 42.059 0.165 0.000 1.118 3 L HN 0.875 nan 8.230 nan 0.000 0.471 4 T N -4.272 110.330 114.554 0.079 0.000 2.916 4 T HA 0.248 4.590 4.350 -0.014 0.000 0.292 4 T C 0.367 175.112 174.700 0.075 0.000 1.055 4 T CA -0.864 61.277 62.100 0.068 0.000 1.009 4 T CB 1.819 70.718 68.868 0.052 0.000 1.118 4 T HN 0.450 nan 8.240 nan 0.000 0.497 5 D N 1.159 121.607 120.400 0.080 0.000 2.133 5 D HA -0.169 4.463 4.640 -0.014 0.000 0.195 5 D C 2.353 178.697 176.300 0.073 0.000 0.997 5 D CA 2.137 56.197 54.000 0.100 0.000 0.840 5 D CB -0.380 40.485 40.800 0.108 0.000 0.947 5 D HN 0.710 nan 8.370 nan 0.000 0.452 6 S N 0.561 116.296 115.700 0.059 0.000 2.368 6 S HA -0.133 4.329 4.470 -0.014 0.000 0.224 6 S C 1.782 176.398 174.600 0.027 0.000 1.029 6 S CA 0.826 59.054 58.200 0.047 0.000 0.988 6 S CB -0.155 63.070 63.200 0.042 0.000 0.838 6 S HN 0.174 nan 8.310 nan 0.000 0.462 7 K N 0.690 121.105 120.400 0.024 0.000 2.057 7 K HA -0.001 4.311 4.320 -0.014 0.000 0.207 7 K C 2.163 178.748 176.600 -0.026 0.000 1.049 7 K CA 1.409 57.705 56.287 0.015 0.000 0.931 7 K CB -0.566 31.954 32.500 0.032 0.000 0.714 7 K HN 0.296 nan 8.250 nan 0.000 0.440 8 V N 1.904 121.778 119.914 -0.066 0.000 2.295 8 V HA -0.265 3.846 4.120 -0.014 0.000 0.246 8 V C 2.397 178.302 176.094 -0.315 0.000 1.049 8 V CA 1.745 63.896 62.300 -0.249 0.000 1.024 8 V CB -0.408 31.230 31.823 -0.308 0.000 0.648 8 V HN 0.332 nan 8.190 nan 0.000 0.447 9 K N 0.172 120.489 120.400 -0.139 0.000 2.057 9 K HA -0.188 4.124 4.320 -0.014 0.000 0.207 9 K C 1.771 178.389 176.600 0.029 0.000 1.049 9 K CA 1.776 58.085 56.287 0.038 0.000 0.931 9 K CB -0.123 32.462 32.500 0.142 0.000 0.714 9 K HN 0.425 nan 8.250 nan 0.000 0.440 10 N N 0.489 119.197 118.700 0.013 0.000 2.412 10 N HA 0.036 4.768 4.740 -0.014 0.000 0.184 10 N C -0.281 175.245 175.510 0.027 0.000 1.101 10 N CA 0.442 53.507 53.050 0.026 0.000 0.881 10 N CB 0.204 38.707 38.487 0.027 0.000 0.969 10 N HN 0.182 nan 8.380 nan 0.000 0.459 11 A N 1.889 124.717 122.820 0.013 0.000 2.546 11 A HA 0.182 4.494 4.320 -0.014 0.000 0.243 11 A C 0.271 177.900 177.584 0.074 0.000 1.063 11 A CA 0.056 52.129 52.037 0.060 0.000 0.757 11 A CB 0.127 19.149 19.000 0.037 0.000 0.991 11 A HN 0.040 nan 8.150 nan 0.000 0.503 12 K N 2.131 122.607 120.400 0.127 0.000 2.156 12 K HA 0.566 4.878 4.320 -0.014 0.000 0.254 12 K C -0.042 176.667 176.600 0.181 0.000 0.950 12 K CA -0.733 55.620 56.287 0.109 0.000 0.849 12 K CB 0.399 32.943 32.500 0.072 0.000 1.100 12 K HN 0.630 nan 8.250 nan 0.000 0.434 13 S N 1.783 117.559 115.700 0.126 0.000 2.572 13 S HA 0.436 4.898 4.470 -0.014 0.000 0.279 13 S C 0.362 175.058 174.600 0.160 0.000 1.341 13 S CA -0.668 57.622 58.200 0.151 0.000 1.043 13 S CB 0.147 63.398 63.200 0.085 0.000 0.887 13 S HN 0.500 nan 8.310 nan 0.000 0.516 14 L N 0.482 121.824 121.223 0.198 0.000 2.422 14 L HA 0.520 4.852 4.340 -0.014 0.000 0.263 14 L C 1.799 178.707 176.870 0.063 0.000 1.110 14 L CA -0.759 54.145 54.840 0.106 0.000 1.065 14 L CB 0.410 42.517 42.059 0.080 0.000 1.701 14 L HN 0.756 nan 8.230 nan 0.000 0.548 15 E N -0.022 120.196 120.200 0.030 0.000 2.152 15 E HA -0.009 4.333 4.350 -0.014 0.000 0.192 15 E C -0.306 176.287 176.600 -0.012 0.000 0.983 15 E CA 1.279 57.684 56.400 0.008 0.000 0.818 15 E CB 0.358 30.058 29.700 -0.001 0.000 0.758 15 E HN 0.289 nan 8.360 nan 0.000 0.467 16 K N 0.482 120.881 120.400 -0.002 0.000 2.340 16 K HA 0.218 4.530 4.320 -0.014 0.000 0.244 16 K C -0.818 175.776 176.600 -0.009 0.000 0.973 16 K CA -0.857 55.410 56.287 -0.034 0.000 0.828 16 K CB 1.585 34.073 32.500 -0.019 0.000 1.226 16 K HN 0.086 nan 8.250 nan 0.000 0.437 17 E N 1.689 121.822 120.200 -0.113 0.000 2.415 17 E HA 0.038 4.380 4.350 -0.014 0.000 0.262 17 E C -0.979 175.651 176.600 0.049 0.000 1.038 17 E CA -0.136 56.194 56.400 -0.116 0.000 0.921 17 E CB 0.234 29.821 29.700 -0.188 0.000 0.950 17 E HN 0.517 nan 8.360 nan 0.000 0.438 18 Y N -0.809 119.467 120.300 -0.041 0.000 2.581 18 Y HA 0.578 5.120 4.550 -0.013 0.000 0.345 18 Y C -1.174 174.716 175.900 -0.017 0.000 1.036 18 Y CA -1.533 56.545 58.100 -0.038 0.000 1.042 18 Y CB 1.508 39.946 38.460 -0.038 0.000 1.289 18 Y HN 0.325 nan 8.280 nan 0.000 0.471 19 K N 2.897 123.343 120.400 0.077 0.000 2.182 19 K HA 0.586 4.898 4.320 -0.014 0.000 0.262 19 K C -1.438 175.229 176.600 0.111 0.000 0.957 19 K CA -0.710 55.574 56.287 -0.006 0.000 0.842 19 K CB 2.067 34.414 32.500 -0.256 0.000 1.099 19 K HN 0.660 nan 8.250 nan 0.000 0.438 20 L N 2.401 123.692 121.223 0.114 0.000 2.276 20 L HA 0.227 4.559 4.340 -0.014 0.000 0.286 20 L C 0.340 177.308 176.870 0.164 0.000 1.024 20 L CA -0.583 54.339 54.840 0.138 0.000 0.826 20 L CB 1.669 43.798 42.059 0.117 0.000 1.211 20 L HN 0.637 nan 8.230 nan 0.000 0.422 21 T N -0.019 114.616 114.554 0.135 0.000 2.907 21 T HA 0.038 4.380 4.350 -0.014 0.000 0.298 21 T C 0.476 175.271 174.700 0.158 0.000 1.017 21 T CA -0.022 62.174 62.100 0.160 0.000 1.118 21 T CB 0.923 69.847 68.868 0.092 0.000 0.948 21 T HN 0.696 nan 8.240 nan 0.000 0.531 22 D N 1.819 122.334 120.400 0.191 0.000 2.441 22 D HA 0.360 4.992 4.640 -0.014 0.000 0.210 22 D C 0.657 177.042 176.300 0.142 0.000 1.102 22 D CA 1.019 55.123 54.000 0.173 0.000 0.840 22 D CB -0.027 40.898 40.800 0.208 0.000 0.990 22 D HN 1.039 nan 8.370 nan 0.000 0.505 23 G N -0.310 108.550 108.800 0.100 0.000 2.662 23 G HA2 -0.114 3.838 3.960 -0.014 0.000 0.686 23 G HA3 -0.114 3.838 3.960 -0.014 0.000 0.686 23 G C 0.060 175.032 174.900 0.119 0.000 1.271 23 G CA -0.550 44.530 45.100 -0.034 0.000 0.816 23 G HN 0.326 nan 8.290 nan 0.000 0.608 24 F N -0.664 119.321 119.950 0.058 0.000 3.084 24 F HA -0.125 4.396 4.527 -0.010 0.000 0.286 24 F C 2.302 178.146 175.800 0.074 0.000 0.855 24 F CA 2.535 60.567 58.000 0.054 0.000 1.091 24 F CB -1.395 37.625 39.000 0.033 0.000 1.177 24 F HN 2.559 nan 8.300 nan 0.000 0.542 25 G N -0.744 108.168 108.800 0.187 0.000 2.195 25 G HA2 -0.362 3.590 3.960 -0.014 0.000 0.246 25 G HA3 -0.362 3.590 3.960 -0.014 0.000 0.246 25 G C 0.232 175.265 174.900 0.223 0.000 0.984 25 G CA 0.100 45.318 45.100 0.197 0.000 0.633 25 G HN 0.513 nan 8.290 nan 0.000 0.525 26 M N 1.493 121.224 119.600 0.217 0.000 2.318 26 M HA 0.656 5.127 4.480 -0.014 0.000 0.347 26 M C 0.217 176.683 176.300 0.276 0.000 1.175 26 M CA -0.645 54.770 55.300 0.193 0.000 1.075 26 M CB 0.750 33.440 32.600 0.151 0.000 1.614 26 M HN 0.541 nan 8.290 nan 0.000 0.456 27 H N 2.146 121.355 119.070 0.233 0.000 2.980 27 H HA 0.627 5.175 4.556 -0.012 0.000 0.367 27 H C -1.966 173.511 175.328 0.249 0.000 1.206 27 H CA -1.192 54.982 56.048 0.210 0.000 1.126 27 H CB 1.085 30.921 29.762 0.124 0.000 1.838 27 H HN 0.620 nan 8.280 nan 0.000 0.552 28 L N 1.799 123.169 121.223 0.245 0.000 2.275 28 L HA 0.374 4.706 4.340 -0.014 0.000 0.288 28 L C -1.160 175.731 176.870 0.034 0.000 1.046 28 L CA -0.828 53.946 54.840 -0.110 0.000 0.805 28 L CB 0.950 42.751 42.059 -0.430 0.000 1.193 28 L HN 0.695 nan 8.230 nan 0.000 0.426 29 L N 6.414 127.660 121.223 0.038 0.000 2.257 29 L HA 0.477 4.809 4.340 -0.014 0.000 0.290 29 L C -0.874 175.954 176.870 -0.070 0.000 1.044 29 L CA 0.003 54.877 54.840 0.058 0.000 0.810 29 L CB 1.254 43.419 42.059 0.176 0.000 1.193 29 L HN 0.408 nan 8.230 nan 0.000 0.425 30 V N 5.624 125.340 119.914 -0.329 0.000 2.333 30 V HA 0.309 4.421 4.120 -0.014 0.000 0.274 30 V C 0.036 175.990 176.094 -0.233 0.000 1.028 30 V CA -0.632 61.423 62.300 -0.407 0.000 0.851 30 V CB 0.583 31.876 31.823 -0.883 0.000 1.000 30 V HN 0.678 nan 8.190 nan 0.000 0.456 31 H N 7.821 126.852 119.070 -0.065 0.000 2.472 31 H HA 0.355 4.903 4.556 -0.014 0.000 0.335 31 H C -1.894 173.450 175.328 0.028 0.000 1.136 31 H CA -2.045 54.022 56.048 0.031 0.000 1.264 31 H CB 2.725 32.614 29.762 0.212 0.000 1.486 31 H HN 0.296 nan 8.280 nan 0.000 0.517 32 P HA -0.122 nan 4.420 nan 0.000 0.226 32 P C 0.802 178.206 177.300 0.173 0.000 1.153 32 P CA 0.875 63.987 63.100 0.021 0.000 0.777 32 P CB 0.132 31.785 31.700 -0.078 0.000 0.794 33 N N -0.431 118.543 118.700 0.458 0.000 2.550 33 N HA -0.026 4.705 4.740 -0.014 0.000 0.186 33 N C 1.380 176.972 175.510 0.137 0.000 1.110 33 N CA 1.282 54.492 53.050 0.266 0.000 0.912 33 N CB -1.173 37.434 38.487 0.200 0.000 0.968 33 N HN 0.212 nan 8.380 nan 0.000 0.448 34 G N -1.741 107.137 108.800 0.130 0.000 2.194 34 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.236 34 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.236 34 G C -0.020 174.881 174.900 0.001 0.000 0.987 34 G CA 0.257 45.390 45.100 0.056 0.000 0.635 34 G HN 0.480 nan 8.290 nan 0.000 0.520 35 S N 0.332 116.024 115.700 -0.014 0.000 2.632 35 S HA 0.634 5.096 4.470 -0.014 0.000 0.271 35 S C 0.097 174.546 174.600 -0.251 0.000 1.260 35 S CA -0.123 57.954 58.200 -0.204 0.000 1.010 35 S CB 1.399 64.367 63.200 -0.386 0.000 0.965 35 S HN 0.391 nan 8.310 nan 0.000 0.534 36 K N 1.891 122.038 120.400 -0.422 0.000 2.535 36 K HA 0.368 4.680 4.320 -0.014 0.000 0.253 36 K C -1.805 174.476 176.600 -0.532 0.000 0.953 36 K CA -0.306 55.760 56.287 -0.369 0.000 0.863 36 K CB 1.280 33.612 32.500 -0.281 0.000 1.111 36 K HN 0.511 nan 8.250 nan 0.000 0.431 37 Y N 0.922 121.050 120.300 -0.286 0.000 2.352 37 Y HA 0.320 4.862 4.550 -0.013 0.000 0.339 37 Y C -0.429 175.302 175.900 -0.281 0.000 0.992 37 Y CA -0.831 57.142 58.100 -0.212 0.000 1.100 37 Y CB 0.979 39.391 38.460 -0.081 0.000 1.192 37 Y HN 0.448 nan 8.280 nan 0.000 0.458 38 W N 3.906 125.267 121.300 0.102 0.000 2.316 38 W HA 0.647 5.303 4.660 -0.007 0.000 0.311 38 W C -0.187 176.304 176.519 -0.046 0.000 1.217 38 W CA -0.448 56.903 57.345 0.010 0.000 1.199 38 W CB 0.839 30.308 29.460 0.014 0.000 1.202 38 W HN 0.212 nan 8.180 nan 0.000 0.528 39 R N 2.378 122.905 120.500 0.045 0.000 2.725 39 R HA 0.606 4.938 4.340 -0.014 0.000 0.277 39 R C -1.743 174.471 176.300 -0.143 0.000 0.987 39 R CA -1.545 54.470 56.100 -0.142 0.000 0.901 39 R CB 1.311 31.364 30.300 -0.412 0.000 1.207 39 R HN 0.466 nan 8.270 nan 0.000 0.463 40 L N 0.259 121.490 121.223 0.013 0.000 2.349 40 L HA 0.613 4.945 4.340 -0.014 0.000 0.278 40 L C -0.528 176.481 176.870 0.232 0.000 0.996 40 L CA -0.056 54.849 54.840 0.108 0.000 0.825 40 L CB 2.103 44.218 42.059 0.094 0.000 1.243 40 L HN 0.601 nan 8.230 nan 0.000 0.412 41 S N 4.340 120.184 115.700 0.241 0.000 2.513 41 S HA 0.698 5.160 4.470 -0.014 0.000 0.276 41 S C -0.955 173.820 174.600 0.291 0.000 1.254 41 S CA -0.173 58.164 58.200 0.229 0.000 1.053 41 S CB 0.171 63.487 63.200 0.194 0.000 0.958 41 S HN 0.616 nan 8.310 nan 0.000 0.491 42 Y N 2.002 122.355 120.300 0.087 0.000 2.638 42 Y HA 0.699 5.242 4.550 -0.011 0.000 0.335 42 Y C -0.953 175.010 175.900 0.105 0.000 1.155 42 Y CA -1.416 56.739 58.100 0.092 0.000 1.046 42 Y CB 0.814 39.323 38.460 0.081 0.000 1.303 42 Y HN 0.426 nan 8.280 nan 0.000 0.460 43 R N 1.741 122.355 120.500 0.190 0.000 2.514 43 R HA 0.666 4.998 4.340 -0.014 0.000 0.301 43 R C -2.174 174.314 176.300 0.313 0.000 0.962 43 R CA -0.815 55.349 56.100 0.106 0.000 0.882 43 R CB 2.335 32.686 30.300 0.085 0.000 1.143 43 R HN 0.884 nan 8.270 nan 0.000 0.452 44 F N 0.274 120.253 119.950 0.050 0.000 2.622 44 F HA 0.112 4.632 4.527 -0.012 0.000 0.318 44 F C -0.219 175.607 175.800 0.043 0.000 1.135 44 F CA -0.331 57.734 58.000 0.109 0.000 1.015 44 F CB 1.418 40.567 39.000 0.248 0.000 1.275 44 F HN 0.757 nan 8.300 nan 0.000 0.457 45 E N 1.799 121.699 120.200 -0.499 0.000 2.476 45 E HA -0.194 4.148 4.350 -0.014 0.000 0.251 45 E C -1.055 175.479 176.600 -0.110 0.000 1.130 45 E CA 0.638 56.854 56.400 -0.308 0.000 0.736 45 E CB -0.519 29.090 29.700 -0.151 0.000 1.298 45 E HN 0.232 nan 8.360 nan 0.000 0.400 46 K N 0.834 121.184 120.400 -0.084 0.000 2.499 46 K HA 0.246 4.558 4.320 -0.014 0.000 0.215 46 K C -0.422 176.161 176.600 -0.028 0.000 1.041 46 K CA -0.623 55.625 56.287 -0.066 0.000 1.031 46 K CB 0.931 33.388 32.500 -0.071 0.000 1.479 46 K HN 0.025 nan 8.250 nan 0.000 0.518 47 K N 0.834 121.224 120.400 -0.016 0.000 2.139 47 K HA 0.436 4.748 4.320 -0.014 0.000 0.243 47 K C 0.011 176.581 176.600 -0.049 0.000 0.983 47 K CA -1.093 55.180 56.287 -0.023 0.000 0.890 47 K CB 1.423 33.914 32.500 -0.015 0.000 1.090 47 K HN 0.293 nan 8.250 nan 0.000 0.445 48 Q N 1.587 121.349 119.800 -0.064 0.000 2.261 48 Q HA 0.254 4.586 4.340 -0.014 0.000 0.252 48 Q C -0.726 175.167 176.000 -0.178 0.000 0.915 48 Q CA 0.241 55.980 55.803 -0.107 0.000 0.915 48 Q CB 0.760 29.465 28.738 -0.054 0.000 1.204 48 Q HN 0.341 nan 8.270 nan 0.000 0.421 49 R N 2.461 122.741 120.500 -0.366 0.000 2.855 49 R HA 0.612 4.944 4.340 -0.014 0.000 0.266 49 R C -1.444 174.651 176.300 -0.341 0.000 1.034 49 R CA -1.223 54.614 56.100 -0.439 0.000 0.944 49 R CB 1.109 30.944 30.300 -0.775 0.000 1.219 49 R HN 0.471 nan 8.270 nan 0.000 0.474 50 L N 1.632 122.796 121.223 -0.098 0.000 2.385 50 L HA 0.485 4.816 4.340 -0.014 0.000 0.273 50 L C -1.574 175.414 176.870 0.196 0.000 0.990 50 L CA -0.823 54.070 54.840 0.089 0.000 0.821 50 L CB 1.867 43.970 42.059 0.074 0.000 1.279 50 L HN 0.469 nan 8.230 nan 0.000 0.412 51 L N 4.236 125.624 121.223 0.275 0.000 2.313 51 L HA 0.834 5.166 4.340 -0.014 0.000 0.283 51 L C -0.169 176.764 176.870 0.105 0.000 1.013 51 L CA -0.251 54.709 54.840 0.201 0.000 0.816 51 L CB 1.592 43.737 42.059 0.143 0.000 1.236 51 L HN 0.754 nan 8.230 nan 0.000 0.419 52 A N 5.732 128.602 122.820 0.084 0.000 2.404 52 A HA 0.422 4.734 4.320 -0.014 0.000 0.273 52 A C 0.552 178.190 177.584 0.089 0.000 1.144 52 A CA -0.144 51.948 52.037 0.092 0.000 0.806 52 A CB -0.019 19.035 19.000 0.090 0.000 1.080 52 A HN 0.915 nan 8.150 nan 0.000 0.509 53 L N 2.485 123.785 121.223 0.128 0.000 2.616 53 L HA 0.418 4.749 4.340 -0.014 0.000 0.229 53 L C 1.149 178.111 176.870 0.154 0.000 1.110 53 L CA 0.684 55.588 54.840 0.106 0.000 0.884 53 L CB -0.229 41.877 42.059 0.078 0.000 1.115 53 L HN 1.026 nan 8.230 nan 0.000 0.481 54 G N -0.367 108.569 108.800 0.225 0.000 2.347 54 G HA2 0.088 4.039 3.960 -0.014 0.000 0.341 54 G HA3 0.088 4.039 3.960 -0.014 0.000 0.341 54 G C -1.654 173.420 174.900 0.290 0.000 1.287 54 G CA -0.823 44.417 45.100 0.233 0.000 0.984 54 G HN -0.286 nan 8.290 nan 0.000 0.526 55 V N 0.642 120.671 119.914 0.192 0.000 2.487 55 V HA 0.566 4.678 4.120 -0.014 0.000 0.298 55 V C -0.402 175.749 176.094 0.096 0.000 1.028 55 V CA -0.722 61.586 62.300 0.014 0.000 0.860 55 V CB 1.512 33.273 31.823 -0.104 0.000 0.991 55 V HN 0.906 nan 8.190 nan 0.000 0.427 56 Y N 8.219 128.433 120.300 -0.144 0.000 2.319 56 Y HA 0.445 4.986 4.550 -0.015 0.000 0.328 56 Y C -1.342 174.506 175.900 -0.086 0.000 1.133 56 Y CA -1.543 56.536 58.100 -0.035 0.000 1.265 56 Y CB 1.789 40.125 38.460 -0.206 0.000 1.218 56 Y HN 0.492 nan 8.280 nan 0.000 0.508 57 P HA 0.164 nan 4.420 nan 0.000 0.268 57 P C 0.575 177.692 177.300 -0.304 0.000 1.329 57 P CA 0.713 63.260 63.100 -0.921 0.000 0.899 57 P CB 0.336 31.509 31.700 -0.879 0.000 1.378 58 A N 0.423 123.159 122.820 -0.141 0.000 1.940 58 A HA -0.034 4.278 4.320 -0.014 0.000 0.219 58 A C 1.188 178.780 177.584 0.013 0.000 1.176 58 A CA 1.325 53.332 52.037 -0.050 0.000 0.631 58 A CB -0.806 18.177 19.000 -0.028 0.000 0.814 58 A HN 0.155 nan 8.150 nan 0.000 0.446 59 V N 1.188 121.170 119.914 0.115 0.000 2.378 59 V HA 0.395 4.507 4.120 -0.014 0.000 0.288 59 V C 0.408 176.713 176.094 0.351 0.000 1.016 59 V CA -0.275 62.132 62.300 0.178 0.000 0.840 59 V CB 1.200 33.161 31.823 0.231 0.000 0.994 59 V HN 0.546 nan 8.190 nan 0.000 0.431 60 S N 4.704 120.515 115.700 0.184 0.000 2.634 60 S HA 0.337 4.799 4.470 -0.014 0.000 0.261 60 S C 1.026 175.686 174.600 0.100 0.000 1.271 60 S CA -0.383 57.983 58.200 0.275 0.000 0.985 60 S CB 1.028 64.308 63.200 0.133 0.000 0.968 60 S HN 0.584 nan 8.310 nan 0.000 0.568 61 L N 1.316 122.638 121.223 0.165 0.000 2.042 61 L HA 0.033 4.365 4.340 -0.014 0.000 0.210 61 L C 2.600 179.307 176.870 -0.272 0.000 1.076 61 L CA 2.474 57.208 54.840 -0.177 0.000 0.749 61 L CB -1.678 40.435 42.059 0.089 0.000 0.893 61 L HN 0.922 nan 8.230 nan 0.000 0.432 62 A N -0.734 122.017 122.820 -0.115 0.000 1.877 62 A HA -0.230 4.082 4.320 -0.014 0.000 0.216 62 A C 2.016 179.500 177.584 -0.166 0.000 1.186 62 A CA 1.915 53.882 52.037 -0.116 0.000 0.620 62 A CB -0.904 18.064 19.000 -0.055 0.000 0.822 62 A HN 0.571 nan 8.150 nan 0.000 0.443 63 D N 0.130 120.433 120.400 -0.162 0.000 2.123 63 D HA -0.089 4.543 4.640 -0.014 0.000 0.196 63 D C 2.226 178.356 176.300 -0.284 0.000 0.992 63 D CA 1.549 55.446 54.000 -0.171 0.000 0.833 63 D CB -0.443 40.288 40.800 -0.114 0.000 0.954 63 D HN 0.446 nan 8.370 nan 0.000 0.455 64 A N 1.171 123.677 122.820 -0.524 0.000 1.902 64 A HA -0.177 4.135 4.320 -0.014 0.000 0.217 64 A C 2.199 179.524 177.584 -0.433 0.000 1.181 64 A CA 1.177 52.783 52.037 -0.718 0.000 0.623 64 A CB -0.426 17.542 19.000 -1.719 0.000 0.818 64 A HN 0.123 nan 8.150 nan 0.000 0.443 65 R N -1.055 119.225 120.500 -0.366 0.000 2.096 65 R HA -0.168 4.164 4.340 -0.014 0.000 0.235 65 R C 2.453 178.646 176.300 -0.179 0.000 1.127 65 R CA 1.565 57.533 56.100 -0.220 0.000 0.968 65 R CB -0.250 29.948 30.300 -0.170 0.000 0.861 65 R HN 0.641 nan 8.270 nan 0.000 0.440 66 Q N 1.164 120.861 119.800 -0.171 0.000 2.079 66 Q HA -0.115 4.217 4.340 -0.014 0.000 0.200 66 Q C 1.818 177.742 176.000 -0.127 0.000 0.974 66 Q CA 1.665 57.388 55.803 -0.133 0.000 0.840 66 Q CB 0.037 28.707 28.738 -0.113 0.000 0.898 66 Q HN 0.201 nan 8.270 nan 0.000 0.430 67 R N -0.366 120.048 120.500 -0.142 0.000 2.092 67 R HA -0.038 4.293 4.340 -0.014 0.000 0.231 67 R C 2.469 178.700 176.300 -0.115 0.000 1.119 67 R CA 1.215 57.244 56.100 -0.119 0.000 0.970 67 R CB -0.363 29.869 30.300 -0.114 0.000 0.864 67 R HN 0.249 nan 8.270 nan 0.000 0.440 68 R N 1.252 121.677 120.500 -0.125 0.000 2.083 68 R HA -0.176 4.156 4.340 -0.014 0.000 0.237 68 R C 1.117 177.352 176.300 -0.107 0.000 1.137 68 R CA 2.114 58.155 56.100 -0.098 0.000 0.951 68 R CB -0.206 30.042 30.300 -0.086 0.000 0.851 68 R HN 0.119 nan 8.270 nan 0.000 0.434 69 D N 0.579 120.904 120.400 -0.124 0.000 2.104 69 D HA -0.164 4.468 4.640 -0.014 0.000 0.194 69 D C 1.935 178.172 176.300 -0.104 0.000 0.994 69 D CA 1.176 55.101 54.000 -0.124 0.000 0.830 69 D CB -0.248 40.474 40.800 -0.129 0.000 0.959 69 D HN 0.289 nan 8.370 nan 0.000 0.452 70 E N 0.605 120.745 120.200 -0.100 0.000 2.118 70 E HA -0.125 4.217 4.350 -0.014 0.000 0.195 70 E C 2.070 178.607 176.600 -0.104 0.000 0.992 70 E CA 0.873 57.218 56.400 -0.092 0.000 0.804 70 E CB -0.291 29.357 29.700 -0.085 0.000 0.741 70 E HN 0.248 nan 8.360 nan 0.000 0.458 71 A N 1.735 124.481 122.820 -0.122 0.000 1.930 71 A HA -0.157 4.155 4.320 -0.014 0.000 0.217 71 A C 2.052 179.547 177.584 -0.149 0.000 1.175 71 A CA 1.185 53.123 52.037 -0.165 0.000 0.627 71 A CB -0.185 18.698 19.000 -0.196 0.000 0.815 71 A HN 0.019 nan 8.150 nan 0.000 0.443 72 K N 0.274 120.611 120.400 -0.105 0.000 2.097 72 K HA -0.105 4.206 4.320 -0.014 0.000 0.205 72 K C 1.867 178.435 176.600 -0.054 0.000 1.050 72 K CA 1.422 57.670 56.287 -0.065 0.000 0.938 72 K CB -0.275 32.193 32.500 -0.054 0.000 0.718 72 K HN 0.519 nan 8.250 nan 0.000 0.442 73 K N 0.873 121.234 120.400 -0.065 0.000 2.057 73 K HA -0.055 4.257 4.320 -0.014 0.000 0.207 73 K C 2.320 178.893 176.600 -0.046 0.000 1.049 73 K CA 0.957 57.214 56.287 -0.049 0.000 0.931 73 K CB -0.193 32.275 32.500 -0.053 0.000 0.714 73 K HN 0.040 nan 8.250 nan 0.000 0.440 74 L N 0.946 122.126 121.223 -0.072 0.000 2.017 74 L HA -0.216 4.116 4.340 -0.014 0.000 0.208 74 L C 2.397 179.236 176.870 -0.052 0.000 1.073 74 L CA 1.137 55.930 54.840 -0.077 0.000 0.745 74 L CB -0.539 41.443 42.059 -0.128 0.000 0.894 74 L HN 0.175 nan 8.230 nan 0.000 0.432 75 L N -0.178 121.009 121.223 -0.061 0.000 2.013 75 L HA -0.266 4.066 4.340 -0.014 0.000 0.212 75 L C 2.841 179.760 176.870 0.081 0.000 1.073 75 L CA 1.462 56.319 54.840 0.028 0.000 0.753 75 L CB -0.754 41.324 42.059 0.033 0.000 0.890 75 L HN 0.276 nan 8.230 nan 0.000 0.432 76 A N -0.422 122.421 122.820 0.039 0.000 2.019 76 A HA -0.082 4.230 4.320 -0.014 0.000 0.219 76 A C 2.215 179.824 177.584 0.042 0.000 1.164 76 A CA 1.622 53.683 52.037 0.040 0.000 0.644 76 A CB -0.557 18.454 19.000 0.018 0.000 0.805 76 A HN 0.425 nan 8.150 nan 0.000 0.449 77 A N -1.856 120.985 122.820 0.035 0.000 2.307 77 A HA 0.450 4.762 4.320 -0.014 0.000 0.218 77 A C 1.573 179.196 177.584 0.064 0.000 1.228 77 A CA 0.979 53.037 52.037 0.034 0.000 0.857 77 A CB -0.853 18.154 19.000 0.012 0.000 0.897 77 A HN 1.836 nan 8.150 nan 0.000 0.495 78 G N -0.597 108.272 108.800 0.115 0.000 2.137 78 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.237 78 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.237 78 G C -0.051 175.002 174.900 0.256 0.000 1.002 78 G CA 0.332 45.554 45.100 0.202 0.000 0.702 78 G HN 0.481 nan 8.290 nan 0.000 0.515 79 I N 0.786 121.422 120.570 0.110 0.000 2.354 79 I HA 0.254 4.416 4.170 -0.014 0.000 0.292 79 I C -0.059 175.870 176.117 -0.314 0.000 0.989 79 I CA -0.953 60.332 61.300 -0.026 0.000 1.188 79 I CB 1.482 39.453 38.000 -0.049 0.000 1.342 79 I HN -0.006 nan 8.210 nan 0.000 0.457 80 D N 9.375 129.415 120.400 -0.600 0.000 2.412 80 D HA 0.035 4.667 4.640 -0.014 0.000 0.257 80 D C -1.396 174.618 176.300 -0.476 0.000 1.217 80 D CA -1.633 51.779 54.000 -0.980 0.000 0.897 80 D CB 1.303 41.668 40.800 -0.725 0.000 1.132 80 D HN 0.283 nan 8.370 nan 0.000 0.493 81 P HA -0.113 nan 4.420 nan 0.000 0.230 81 P C 1.036 178.188 177.300 -0.248 0.000 1.158 81 P CA 0.501 63.383 63.100 -0.363 0.000 0.769 81 P CB 0.064 31.471 31.700 -0.489 0.000 0.807 82 S N -0.389 115.197 115.700 -0.191 0.000 2.547 82 S HA 0.044 4.506 4.470 -0.014 0.000 0.235 82 S C 1.932 176.495 174.600 -0.062 0.000 0.980 82 S CA 0.695 58.856 58.200 -0.064 0.000 0.941 82 S CB -0.949 62.268 63.200 0.027 0.000 0.763 82 S HN 0.135 nan 8.310 nan 0.000 0.532 83 A N 0.475 123.238 122.820 -0.095 0.000 2.208 83 A HA 0.329 4.641 4.320 -0.014 0.000 0.209 83 A C 1.009 178.559 177.584 -0.057 0.000 1.161 83 A CA 0.161 52.160 52.037 -0.064 0.000 0.782 83 A CB -0.208 18.750 19.000 -0.069 0.000 0.816 83 A HN 0.434 nan 8.150 nan 0.000 0.477 84 K N 1.259 121.617 120.400 -0.071 0.000 2.205 84 K HA 0.244 4.556 4.320 -0.014 0.000 0.279 84 K C -0.043 176.532 176.600 -0.041 0.000 1.027 84 K CA -0.342 55.909 56.287 -0.060 0.000 0.932 84 K CB 0.564 33.017 32.500 -0.079 0.000 1.032 84 K HN 0.134 nan 8.250 nan 0.000 0.466 85 K N 4.275 124.656 120.400 -0.031 0.000 2.315 85 K HA -0.008 4.304 4.320 -0.014 0.000 0.291 85 K C 0.316 176.902 176.600 -0.023 0.000 1.074 85 K CA -0.123 56.151 56.287 -0.021 0.000 0.936 85 K CB 0.575 33.065 32.500 -0.016 0.000 1.049 85 K HN 0.564 nan 8.250 nan 0.000 0.471 86 Q N 2.613 122.402 119.800 -0.017 0.000 2.170 86 Q HA -0.149 4.183 4.340 -0.014 0.000 0.203 86 Q C 1.744 177.735 176.000 -0.016 0.000 0.976 86 Q CA 1.545 57.337 55.803 -0.019 0.000 0.858 86 Q CB -0.223 28.513 28.738 -0.004 0.000 0.907 86 Q HN 0.807 nan 8.270 nan 0.000 0.433 87 A N 1.288 124.103 122.820 -0.008 0.000 2.131 87 A HA -0.179 4.133 4.320 -0.014 0.000 0.220 87 A C 1.469 179.044 177.584 -0.016 0.000 1.158 87 A CA 1.475 53.507 52.037 -0.009 0.000 0.665 87 A CB -0.295 18.702 19.000 -0.004 0.000 0.795 87 A HN 0.172 nan 8.150 nan 0.000 0.460 88 D N 0.646 121.034 120.400 -0.020 0.000 2.310 88 D HA -0.055 4.577 4.640 -0.014 0.000 0.212 88 D C 0.035 176.319 176.300 -0.028 0.000 0.965 88 D CA 0.407 54.394 54.000 -0.023 0.000 0.879 88 D CB -0.270 40.516 40.800 -0.024 0.000 0.921 88 D HN 0.348 nan 8.370 nan 0.000 0.510 89 N N 1.541 120.222 118.700 -0.032 0.000 2.421 89 N HA -0.014 4.718 4.740 -0.014 0.000 0.260 89 N C -0.313 175.177 175.510 -0.034 0.000 1.173 89 N CA 0.162 53.189 53.050 -0.039 0.000 0.960 89 N CB 0.680 39.138 38.487 -0.049 0.000 1.273 89 N HN -0.122 nan 8.380 nan 0.000 0.497 90 K N 0.641 121.022 120.400 -0.031 0.000 2.436 90 K HA 0.101 4.413 4.320 -0.014 0.000 0.275 90 K C 1.134 177.715 176.600 -0.031 0.000 0.999 90 K CA -0.490 55.780 56.287 -0.027 0.000 0.980 90 K CB 0.410 32.895 32.500 -0.025 0.000 0.919 90 K HN 0.602 nan 8.250 nan 0.000 0.484 91 T N -1.365 113.173 114.554 -0.027 0.000 2.847 91 T HA 0.377 4.719 4.350 -0.014 0.000 0.279 91 T C 1.619 176.303 174.700 -0.026 0.000 0.984 91 T CA -0.752 61.330 62.100 -0.029 0.000 0.988 91 T CB 0.386 69.241 68.868 -0.021 0.000 1.040 91 T HN 0.405 nan 8.240 nan 0.000 0.528 92 I N 1.221 121.775 120.570 -0.027 0.000 2.163 92 I HA -0.180 3.982 4.170 -0.014 0.000 0.243 92 I C 3.525 179.632 176.117 -0.017 0.000 1.085 92 I CA 2.154 63.441 61.300 -0.022 0.000 1.347 92 I CB -1.043 36.945 38.000 -0.020 0.000 1.044 92 I HN 0.890 nan 8.210 nan 0.000 0.408 93 Q N 0.803 120.594 119.800 -0.016 0.000 2.084 93 Q HA -0.279 4.053 4.340 -0.014 0.000 0.202 93 Q C 1.987 177.977 176.000 -0.016 0.000 0.978 93 Q CA 1.960 57.754 55.803 -0.016 0.000 0.844 93 Q CB -1.073 27.654 28.738 -0.018 0.000 0.898 93 Q HN 0.628 nan 8.270 nan 0.000 0.426 94 E N -0.168 120.021 120.200 -0.018 0.000 2.118 94 E HA -0.191 4.151 4.350 -0.014 0.000 0.195 94 E C 2.248 178.838 176.600 -0.016 0.000 0.992 94 E CA 1.233 57.623 56.400 -0.017 0.000 0.804 94 E CB 0.040 29.729 29.700 -0.018 0.000 0.741 94 E HN 0.374 nan 8.360 nan 0.000 0.458 95 K N 0.881 121.271 120.400 -0.017 0.000 2.032 95 K HA -0.078 4.234 4.320 -0.014 0.000 0.209 95 K C 0.903 177.494 176.600 -0.014 0.000 1.048 95 K CA 0.877 57.154 56.287 -0.017 0.000 0.927 95 K CB -0.353 32.136 32.500 -0.018 0.000 0.712 95 K HN -0.091 nan 8.250 nan 0.000 0.441 96 R N 0.000 120.492 120.500 -0.013 0.000 2.786 96 R HA 0.000 4.332 4.340 -0.014 0.000 0.208 96 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 96 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535