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 1bri_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADANYTSGF 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 0.000 176.048 176.094 -0.076 0.000 1.182 3 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.065 123.585 120.570 -0.084 0.000 2.287 4 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 4 I C 0.230 176.337 176.117 -0.016 0.000 1.069 4 I CA -0.179 61.090 61.300 -0.052 0.000 1.237 4 I CB 1.069 39.025 38.000 -0.073 0.000 1.418 4 I HN 0.809 nan 8.210 nan 0.000 0.481 5 N N 3.122 121.809 118.700 -0.021 0.000 2.217 5 N HA 0.016 4.756 4.740 -0.000 0.000 0.239 5 N C -0.051 175.423 175.510 -0.060 0.000 1.330 5 N CA -0.412 52.642 53.050 0.006 0.000 0.838 5 N CB 0.060 38.501 38.487 -0.077 0.000 1.287 5 N HN 0.442 nan 8.380 nan 0.000 0.498 6 T N -2.814 111.698 114.554 -0.070 0.000 2.902 6 T HA 0.432 4.782 4.350 -0.000 0.000 0.280 6 T C 1.032 175.670 174.700 -0.103 0.000 0.992 6 T CA -0.552 61.462 62.100 -0.142 0.000 1.015 6 T CB 0.556 69.395 68.868 -0.047 0.000 1.044 6 T HN -0.132 nan 8.240 nan 0.000 0.520 7 F N 0.670 120.654 119.950 0.058 0.000 2.069 7 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 7 F C 2.498 178.333 175.800 0.058 0.000 1.113 7 F CA 1.557 59.594 58.000 0.061 0.000 1.214 7 F CB -0.751 38.279 39.000 0.050 0.000 0.978 7 F HN 0.611 nan 8.300 nan 0.000 0.474 8 D N -0.180 120.364 120.400 0.240 0.000 2.084 8 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 8 D C 2.525 178.891 176.300 0.111 0.000 0.990 8 D CA 1.641 55.729 54.000 0.147 0.000 0.826 8 D CB -0.893 39.973 40.800 0.109 0.000 0.971 8 D HN 0.357 nan 8.370 nan 0.000 0.453 9 G N 0.939 109.792 108.800 0.089 0.000 2.440 9 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 9 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 9 G C 1.889 176.852 174.900 0.106 0.000 1.154 9 G CA 0.847 45.998 45.100 0.085 0.000 0.767 9 G HN 0.221 nan 8.290 nan 0.000 0.552 10 V N 1.399 121.366 119.914 0.089 0.000 2.379 10 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 10 V C 3.292 179.441 176.094 0.091 0.000 1.044 10 V CA 1.776 64.118 62.300 0.069 0.000 1.036 10 V CB -0.817 31.023 31.823 0.029 0.000 0.664 10 V HN 0.467 nan 8.190 nan 0.000 0.453 11 A N 0.093 122.984 122.820 0.118 0.000 1.908 11 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 11 A C 2.004 179.631 177.584 0.073 0.000 1.181 11 A CA 2.162 54.270 52.037 0.117 0.000 0.627 11 A CB -0.590 18.496 19.000 0.144 0.000 0.818 11 A HN 0.531 nan 8.150 nan 0.000 0.445 12 D N -1.918 118.523 120.400 0.069 0.000 2.123 12 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 12 D C 1.698 177.989 176.300 -0.015 0.000 0.976 12 D CA 1.277 55.285 54.000 0.013 0.000 0.831 12 D CB -0.478 40.337 40.800 0.025 0.000 0.974 12 D HN 0.562 nan 8.370 nan 0.000 0.469 13 Y N 1.487 121.760 120.300 -0.045 0.000 2.114 13 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 13 Y C 2.274 178.090 175.900 -0.140 0.000 1.165 13 Y CA 1.374 59.468 58.100 -0.010 0.000 1.148 13 Y CB -0.358 38.131 38.460 0.048 0.000 0.972 13 Y HN -0.083 nan 8.280 nan 0.000 0.504 14 L N -0.256 120.983 121.223 0.027 0.000 2.042 14 L HA -0.306 4.034 4.340 -0.000 0.000 0.210 14 L C 2.514 179.087 176.870 -0.496 0.000 1.076 14 L CA 1.751 56.489 54.840 -0.169 0.000 0.749 14 L CB -0.633 41.365 42.059 -0.102 0.000 0.893 14 L HN 0.312 nan 8.230 nan 0.000 0.432 15 Q N -0.971 118.605 119.800 -0.374 0.000 2.167 15 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 15 Q C 2.077 177.678 176.000 -0.665 0.000 0.970 15 Q CA 1.884 57.422 55.803 -0.441 0.000 0.855 15 Q CB -0.090 28.553 28.738 -0.158 0.000 0.911 15 Q HN 0.572 nan 8.270 nan 0.000 0.438 16 T N -0.630 113.451 114.554 -0.789 0.000 2.901 16 T HA -0.032 4.318 4.350 -0.000 0.000 0.252 16 T C 1.132 174.890 174.700 -1.569 0.000 1.035 16 T CA 0.799 62.244 62.100 -1.092 0.000 1.142 16 T CB -0.168 67.960 68.868 -1.233 0.000 0.869 16 T HN 0.234 nan 8.240 nan 0.000 0.442 17 Y N 0.438 120.194 120.300 -0.907 0.000 2.497 17 Y HA 0.246 4.796 4.550 -0.000 0.000 0.265 17 Y C 0.714 176.205 175.900 -0.681 0.000 1.111 17 Y CA -0.687 56.937 58.100 -0.793 0.000 1.288 17 Y CB -0.632 37.364 38.460 -0.773 0.000 1.082 17 Y HN 0.439 nan 8.280 nan 0.000 0.536 18 H N -0.146 118.655 119.070 -0.448 0.000 2.862 18 H HA -0.151 4.405 4.556 -0.000 0.000 0.290 18 H C -0.177 175.151 175.328 0.000 0.000 1.211 18 H CA 0.643 56.378 56.048 -0.521 0.000 1.140 18 H CB -1.201 28.369 29.762 -0.319 0.000 1.341 18 H HN 0.146 nan 8.280 nan 0.000 0.392 19 K N 0.180 120.647 120.400 0.111 0.000 2.597 19 K HA 0.399 4.719 4.320 -0.000 0.000 0.282 19 K C -0.981 175.743 176.600 0.208 0.000 0.975 19 K CA -0.907 55.496 56.287 0.194 0.000 0.867 19 K CB 0.972 33.590 32.500 0.197 0.000 1.465 19 K HN 0.111 nan 8.250 nan 0.000 0.417 20 L N 1.941 123.209 121.223 0.074 0.000 2.452 20 L HA 0.339 4.678 4.340 -0.000 0.000 0.267 20 L C -1.778 175.037 176.870 -0.092 0.000 1.188 20 L CA -1.809 52.977 54.840 -0.090 0.000 0.821 20 L CB 0.346 42.265 42.059 -0.232 0.000 1.102 20 L HN 0.500 nan 8.230 nan 0.000 0.470 21 P HA -0.021 nan 4.420 nan 0.000 0.269 21 P C -0.185 177.052 177.300 -0.106 0.000 1.217 21 P CA -0.187 62.547 63.100 -0.610 0.000 0.783 21 P CB 0.415 31.759 31.700 -0.594 0.000 0.898 22 D N 0.853 121.198 120.400 -0.093 0.000 2.309 22 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 22 D C 1.034 177.317 176.300 -0.028 0.000 0.968 22 D CA 0.945 54.931 54.000 -0.023 0.000 0.882 22 D CB -0.404 40.379 40.800 -0.029 0.000 0.918 22 D HN 0.519 nan 8.370 nan 0.000 0.503 23 N N 0.044 118.698 118.700 -0.078 0.000 2.515 23 N HA -0.149 4.590 4.740 -0.000 0.000 0.191 23 N C -0.175 175.165 175.510 -0.284 0.000 1.182 23 N CA 0.095 53.036 53.050 -0.181 0.000 0.879 23 N CB -0.246 38.082 38.487 -0.265 0.000 0.984 23 N HN 0.192 nan 8.380 nan 0.000 0.453 24 Y N 1.079 121.334 120.300 -0.075 0.000 2.387 24 Y HA 0.554 5.104 4.550 -0.000 0.000 0.336 24 Y C 0.580 176.453 175.900 -0.046 0.000 1.067 24 Y CA -1.075 56.989 58.100 -0.061 0.000 1.114 24 Y CB 1.507 39.943 38.460 -0.040 0.000 1.208 24 Y HN -0.051 nan 8.280 nan 0.000 0.458 25 I N -0.901 119.722 120.570 0.089 0.000 2.865 25 I HA 0.644 4.814 4.170 -0.000 0.000 0.302 25 I C -0.204 175.941 176.117 0.047 0.000 1.140 25 I CA -1.183 60.144 61.300 0.045 0.000 1.021 25 I CB 2.166 40.156 38.000 -0.017 0.000 1.233 25 I HN 0.551 nan 8.210 nan 0.000 0.427 26 T N 0.065 114.656 114.554 0.061 0.000 2.766 26 T HA 0.298 4.648 4.350 -0.000 0.000 0.295 26 T C 0.811 175.540 174.700 0.049 0.000 1.024 26 T CA -0.451 61.693 62.100 0.072 0.000 1.018 26 T CB 1.153 70.074 68.868 0.088 0.000 1.002 26 T HN 0.771 nan 8.240 nan 0.000 0.532 27 K N 0.465 120.919 120.400 0.090 0.000 2.063 27 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 27 K C 2.769 179.500 176.600 0.218 0.000 1.048 27 K CA 1.525 57.917 56.287 0.175 0.000 0.928 27 K CB -0.435 32.232 32.500 0.280 0.000 0.713 27 K HN 0.549 nan 8.250 nan 0.000 0.442 28 S N 1.353 117.144 115.700 0.153 0.000 2.359 28 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 28 S C 1.830 176.499 174.600 0.116 0.000 1.035 28 S CA 1.364 59.642 58.200 0.129 0.000 1.018 28 S CB -0.169 63.087 63.200 0.094 0.000 0.876 28 S HN 0.341 nan 8.310 nan 0.000 0.448 29 E N 1.055 121.310 120.200 0.090 0.000 2.077 29 E HA -0.100 4.249 4.350 -0.000 0.000 0.193 29 E C 2.338 178.986 176.600 0.079 0.000 0.989 29 E CA 0.991 57.433 56.400 0.070 0.000 0.800 29 E CB -0.253 29.476 29.700 0.048 0.000 0.746 29 E HN 0.504 nan 8.360 nan 0.000 0.452 30 A N 1.030 123.900 122.820 0.083 0.000 1.877 30 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 30 A C 2.056 179.817 177.584 0.295 0.000 1.186 30 A CA 1.561 53.659 52.037 0.102 0.000 0.620 30 A CB -0.532 18.412 19.000 -0.093 0.000 0.822 30 A HN 0.185 nan 8.150 nan 0.000 0.443 31 Q N -0.734 119.284 119.800 0.363 0.000 2.124 31 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 31 Q C 2.350 178.442 176.000 0.155 0.000 0.977 31 Q CA 1.328 57.295 55.803 0.274 0.000 0.850 31 Q CB -0.402 28.461 28.738 0.208 0.000 0.901 31 Q HN 0.697 nan 8.270 nan 0.000 0.429 32 A N 0.601 123.496 122.820 0.125 0.000 2.019 32 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 32 A C 1.867 179.498 177.584 0.079 0.000 1.164 32 A CA 1.025 53.111 52.037 0.083 0.000 0.644 32 A CB -0.390 18.651 19.000 0.068 0.000 0.805 32 A HN 0.308 nan 8.150 nan 0.000 0.449 33 L N -1.738 119.543 121.223 0.096 0.000 2.558 33 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 33 L C 1.517 178.443 176.870 0.094 0.000 1.128 33 L CA 0.591 55.480 54.840 0.080 0.000 0.868 33 L CB 0.040 42.140 42.059 0.069 0.000 1.006 33 L HN 0.588 nan 8.230 nan 0.000 0.454 34 G N -1.122 107.750 108.800 0.119 0.000 2.143 34 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.175 34 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.175 34 G C -0.354 174.638 174.900 0.154 0.000 1.004 34 G CA -0.456 44.705 45.100 0.101 0.000 0.671 34 G HN 0.259 nan 8.290 nan 0.000 0.512 35 W N 1.630 122.929 121.300 -0.001 0.000 2.304 35 W HA 0.575 5.235 4.660 0.000 0.000 0.313 35 W C -0.313 176.205 176.519 -0.001 0.000 1.323 35 W CA -0.949 56.392 57.345 -0.007 0.000 1.223 35 W CB 1.037 30.492 29.460 -0.009 0.000 1.237 35 W HN 0.279 nan 8.180 nan 0.000 0.535 36 V N 9.505 129.204 119.914 -0.359 0.000 2.313 36 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 36 V C 1.163 176.806 176.094 -0.751 0.000 1.017 36 V CA -0.017 61.986 62.300 -0.495 0.000 0.823 36 V CB 0.229 31.931 31.823 -0.201 0.000 1.010 36 V HN 0.889 nan 8.190 nan 0.000 0.443 37 A N 3.814 125.958 122.820 -1.128 0.000 1.927 37 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 37 A C 2.284 179.824 177.584 -0.073 0.000 1.185 37 A CA 2.606 54.255 52.037 -0.647 0.000 0.639 37 A CB -0.422 18.282 19.000 -0.494 0.000 0.820 37 A HN 0.694 nan 8.150 nan 0.000 0.451 38 S N -0.776 114.888 115.700 -0.060 0.000 2.469 38 S HA -0.067 4.403 4.470 -0.000 0.000 0.238 38 S C 1.676 176.394 174.600 0.197 0.000 0.998 38 S CA 1.194 59.476 58.200 0.136 0.000 0.957 38 S CB -0.079 63.142 63.200 0.035 0.000 0.764 38 S HN 0.552 nan 8.310 nan 0.000 0.514 39 K N -0.060 120.326 120.400 -0.023 0.000 2.354 39 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 39 K C 1.129 177.451 176.600 -0.464 0.000 1.038 39 K CA 0.550 56.766 56.287 -0.118 0.000 1.052 39 K CB 0.291 32.741 32.500 -0.082 0.000 0.861 39 K HN 0.346 nan 8.250 nan 0.000 0.535 40 G N 4.107 112.556 108.800 -0.585 0.000 2.323 40 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.292 40 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.292 40 G C 0.127 174.902 174.900 -0.208 0.000 1.040 40 G CA 0.708 45.367 45.100 -0.734 0.000 0.942 40 G HN 0.468 nan 8.290 nan 0.000 0.506 41 N N -0.487 118.234 118.700 0.035 0.000 2.273 41 N HA 0.215 4.955 4.740 -0.000 0.000 0.231 41 N C 1.636 177.260 175.510 0.191 0.000 1.134 41 N CA 0.162 53.267 53.050 0.092 0.000 0.856 41 N CB 0.201 38.727 38.487 0.065 0.000 1.068 41 N HN 0.431 nan 8.380 nan 0.000 0.510 42 L N 0.959 122.326 121.223 0.240 0.000 2.042 42 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 42 L C 2.209 179.111 176.870 0.053 0.000 1.076 42 L CA 1.965 56.819 54.840 0.025 0.000 0.749 42 L CB -0.768 41.056 42.059 -0.391 0.000 0.893 42 L HN 0.280 nan 8.230 nan 0.000 0.432 43 A N -1.251 121.637 122.820 0.114 0.000 2.067 43 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 43 A C 1.928 179.525 177.584 0.022 0.000 1.158 43 A CA 1.680 53.751 52.037 0.055 0.000 0.661 43 A CB -0.645 18.361 19.000 0.009 0.000 0.801 43 A HN 0.556 nan 8.150 nan 0.000 0.452 44 D N -0.295 120.126 120.400 0.035 0.000 2.103 44 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 44 D C 2.310 178.627 176.300 0.029 0.000 0.978 44 D CA 1.964 55.979 54.000 0.025 0.000 0.829 44 D CB -0.458 40.358 40.800 0.027 0.000 0.981 44 D HN 0.441 nan 8.370 nan 0.000 0.464 45 V N -0.994 118.950 119.914 0.050 0.000 2.488 45 V HA 0.258 4.377 4.120 -0.000 0.000 0.246 45 V C 0.976 177.085 176.094 0.024 0.000 1.046 45 V CA 1.269 63.598 62.300 0.049 0.000 1.053 45 V CB -0.400 31.478 31.823 0.091 0.000 0.679 45 V HN 0.104 nan 8.190 nan 0.000 0.458 46 A N 1.786 124.609 122.820 0.005 0.000 3.082 46 A HA 0.718 5.038 4.320 -0.000 0.000 0.328 46 A C -2.844 174.722 177.584 -0.029 0.000 1.089 46 A CA -1.372 50.653 52.037 -0.021 0.000 0.802 46 A CB 0.116 19.089 19.000 -0.044 0.000 1.138 46 A HN 0.430 nan 8.150 nan 0.000 0.474 47 P HA 0.269 nan 4.420 nan 0.000 0.264 47 P C 1.147 178.420 177.300 -0.045 0.000 1.193 47 P CA 1.947 65.030 63.100 -0.028 0.000 0.763 47 P CB 0.873 32.558 31.700 -0.026 0.000 0.810 48 G N 1.421 110.189 108.800 -0.053 0.000 2.199 48 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 48 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 48 G C 0.131 174.965 174.900 -0.110 0.000 0.982 48 G CA -0.052 45.001 45.100 -0.077 0.000 0.632 48 G HN 0.517 nan 8.290 nan 0.000 0.529 49 K N 0.723 121.061 120.400 -0.104 0.000 2.087 49 K HA 0.821 5.141 4.320 -0.000 0.000 0.255 49 K C 0.057 176.537 176.600 -0.200 0.000 0.988 49 K CA -0.397 55.787 56.287 -0.172 0.000 0.915 49 K CB 1.554 33.963 32.500 -0.151 0.000 1.043 49 K HN 0.156 nan 8.250 nan 0.000 0.457 50 S N 0.787 116.262 115.700 -0.375 0.000 2.568 50 S HA 0.532 5.002 4.470 -0.000 0.000 0.293 50 S C -0.229 174.191 174.600 -0.300 0.000 1.089 50 S CA -0.823 57.118 58.200 -0.432 0.000 0.945 50 S CB 1.230 64.032 63.200 -0.663 0.000 1.077 50 S HN 0.295 nan 8.310 nan 0.000 0.485 51 I N 2.392 122.804 120.570 -0.263 0.000 2.474 51 I HA 0.598 4.767 4.170 -0.000 0.000 0.287 51 I C 0.863 177.103 176.117 0.204 0.000 1.048 51 I CA 0.457 61.678 61.300 -0.131 0.000 1.383 51 I CB 0.223 38.063 38.000 -0.267 0.000 1.412 51 I HN 0.835 nan 8.210 nan 0.000 0.531 52 G N 2.558 111.508 108.800 0.251 0.000 2.411 52 G HA2 0.497 4.457 3.960 -0.000 0.000 0.295 52 G HA3 0.497 4.457 3.960 -0.000 0.000 0.295 52 G C -0.058 174.941 174.900 0.165 0.000 1.542 52 G CA 0.157 45.391 45.100 0.223 0.000 0.814 52 G HN 0.941 nan 8.290 nan 0.000 0.557 53 G N -0.364 108.543 108.800 0.179 0.000 2.231 53 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.206 53 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.206 53 G C -0.033 174.962 174.900 0.159 0.000 0.996 53 G CA 0.369 45.594 45.100 0.208 0.000 0.645 53 G HN 0.821 nan 8.290 nan 0.000 0.498 54 D N 1.307 121.791 120.400 0.141 0.000 2.362 54 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 54 D C 1.148 177.507 176.300 0.099 0.000 1.132 54 D CA -0.126 53.944 54.000 0.117 0.000 0.907 54 D CB 0.989 41.868 40.800 0.132 0.000 1.195 54 D HN 0.099 nan 8.370 nan 0.000 0.429 55 I N 1.611 122.225 120.570 0.072 0.000 2.710 55 I HA -0.056 4.114 4.170 -0.000 0.000 0.286 55 I C 0.283 176.467 176.117 0.111 0.000 1.181 55 I CA 0.184 61.521 61.300 0.062 0.000 1.430 55 I CB -0.238 37.775 38.000 0.022 0.000 1.367 55 I HN 0.228 nan 8.210 nan 0.000 0.577 56 F N 5.896 125.837 119.950 -0.015 0.000 2.388 56 F HA 0.190 4.717 4.527 -0.000 0.000 0.358 56 F C 1.421 177.199 175.800 -0.036 0.000 1.122 56 F CA -0.503 57.474 58.000 -0.038 0.000 1.056 56 F CB 1.390 40.374 39.000 -0.026 0.000 1.155 56 F HN 0.593 nan 8.300 nan 0.000 0.461 57 S N 3.847 119.185 115.700 -0.604 0.000 2.382 57 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 57 S C 1.139 175.469 174.600 -0.451 0.000 1.027 57 S CA 1.337 59.279 58.200 -0.429 0.000 0.991 57 S CB -0.568 62.410 63.200 -0.368 0.000 0.823 57 S HN 0.914 nan 8.310 nan 0.000 0.469 58 N N 0.387 118.583 118.700 -0.841 0.000 2.780 58 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 58 N C 0.723 176.070 175.510 -0.272 0.000 1.102 58 N CA 1.501 54.291 53.050 -0.432 0.000 0.697 58 N CB -2.063 36.289 38.487 -0.225 0.000 1.028 58 N HN 0.722 nan 8.380 nan 0.000 0.554 59 R N 0.429 120.741 120.500 -0.314 0.000 2.088 59 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 59 R C 1.746 177.976 176.300 -0.115 0.000 1.136 59 R CA 1.989 57.979 56.100 -0.184 0.000 0.926 59 R CB -1.299 nan 30.300 nan 0.000 0.837 59 R HN 0.464 nan 8.270 nan 0.000 0.429 60 E N -0.131 120.016 120.200 -0.088 0.000 2.492 60 E HA 0.014 4.364 4.350 -0.000 0.000 0.204 60 E C 1.331 177.917 176.600 -0.023 0.000 1.073 60 E CA 0.721 57.105 56.400 -0.026 0.000 0.887 60 E CB -0.910 28.806 29.700 0.027 0.000 0.813 60 E HN 0.880 nan 8.360 nan 0.000 0.562 61 G N 0.896 109.660 108.800 -0.060 0.000 2.283 61 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.280 61 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.280 61 G C 0.874 175.729 174.900 -0.074 0.000 1.029 61 G CA 0.944 46.002 45.100 -0.071 0.000 0.840 61 G HN 0.387 nan 8.290 nan 0.000 0.505 62 K N -1.204 119.159 120.400 -0.062 0.000 2.296 62 K HA 0.215 4.535 4.320 -0.000 0.000 0.200 62 K C 1.244 177.665 176.600 -0.297 0.000 1.048 62 K CA 0.428 56.696 56.287 -0.032 0.000 0.966 62 K CB 0.150 32.802 32.500 0.254 0.000 0.754 62 K HN 0.466 nan 8.250 nan 0.000 0.466 63 L N 2.471 123.350 121.223 -0.573 0.000 2.334 63 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 63 L C -2.231 174.358 176.870 -0.467 0.000 1.036 63 L CA -2.489 51.789 54.840 -0.936 0.000 0.807 63 L CB 0.988 42.021 42.059 -1.711 0.000 1.231 63 L HN -0.107 nan 8.230 nan 0.000 0.438 64 P HA 0.081 nan 4.420 nan 0.000 0.270 64 P C -0.223 177.217 177.300 0.232 0.000 1.242 64 P CA -0.078 63.047 63.100 0.042 0.000 0.768 64 P CB 0.758 32.529 31.700 0.118 0.000 0.820 65 G N 3.019 111.893 108.800 0.123 0.000 2.420 65 G HA2 0.522 4.482 3.960 -0.000 0.000 0.284 65 G HA3 0.522 4.482 3.960 -0.000 0.000 0.284 65 G C -0.710 174.231 174.900 0.068 0.000 1.177 65 G CA -0.381 44.795 45.100 0.127 0.000 0.841 65 G HN 0.588 nan 8.290 nan 0.000 0.527 66 K N -0.121 120.299 120.400 0.034 0.000 2.551 66 K HA 0.496 4.816 4.320 -0.000 0.000 0.269 66 K C -0.063 176.520 176.600 -0.029 0.000 0.949 66 K CA -0.659 55.624 56.287 -0.007 0.000 0.849 66 K CB 1.570 34.052 32.500 -0.031 0.000 1.411 66 K HN 0.618 nan 8.250 nan 0.000 0.432 67 S N 1.132 116.813 115.700 -0.032 0.000 2.531 67 S HA 0.442 4.912 4.470 -0.000 0.000 0.279 67 S C 1.016 175.579 174.600 -0.061 0.000 1.305 67 S CA 0.322 58.498 58.200 -0.039 0.000 1.058 67 S CB 0.767 63.949 63.200 -0.030 0.000 0.899 67 S HN 1.335 nan 8.310 nan 0.000 0.493 68 G N 1.752 110.511 108.800 -0.068 0.000 2.179 68 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 68 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 68 G C 0.065 174.882 174.900 -0.139 0.000 0.977 68 G CA 0.282 45.328 45.100 -0.089 0.000 0.641 68 G HN 0.974 nan 8.290 nan 0.000 0.533 69 R N 1.251 121.655 120.500 -0.160 0.000 2.308 69 R HA 0.550 4.890 4.340 -0.000 0.000 0.305 69 R C 0.330 176.452 176.300 -0.296 0.000 1.053 69 R CA 0.491 56.425 56.100 -0.276 0.000 0.957 69 R CB 0.495 30.615 30.300 -0.300 0.000 1.022 69 R HN 0.313 nan 8.270 nan 0.000 0.461 70 T N 0.626 114.948 114.554 -0.385 0.000 2.912 70 T HA 0.493 4.843 4.350 -0.000 0.000 0.288 70 T C -0.799 173.618 174.700 -0.472 0.000 1.030 70 T CA -0.781 61.147 62.100 -0.287 0.000 1.020 70 T CB 1.086 69.850 68.868 -0.174 0.000 1.056 70 T HN 0.547 nan 8.240 nan 0.000 0.480 71 W N 0.655 121.861 121.300 -0.157 0.000 2.627 71 W HA 0.736 5.396 4.660 -0.000 0.000 0.339 71 W C 0.577 176.970 176.519 -0.209 0.000 1.058 71 W CA -0.929 56.308 57.345 -0.180 0.000 1.223 71 W CB 1.746 31.171 29.460 -0.058 0.000 1.389 71 W HN 0.530 nan 8.180 nan 0.000 0.541 72 R N 1.155 121.535 120.500 -0.199 0.000 2.867 72 R HA 0.499 4.839 4.340 -0.000 0.000 0.268 72 R C -0.856 175.246 176.300 -0.330 0.000 1.014 72 R CA -1.138 54.740 56.100 -0.371 0.000 0.946 72 R CB 2.738 32.606 30.300 -0.721 0.000 1.208 72 R HN 0.650 nan 8.270 nan 0.000 0.477 73 E N 0.317 120.498 120.200 -0.031 0.000 2.369 73 E HA 0.816 5.165 4.350 -0.000 0.000 0.270 73 E C -1.669 175.081 176.600 0.249 0.000 0.909 73 E CA -1.215 55.276 56.400 0.150 0.000 0.775 73 E CB 2.278 32.099 29.700 0.201 0.000 1.270 73 E HN 0.562 nan 8.360 nan 0.000 0.445 74 A N 1.685 124.654 122.820 0.250 0.000 2.520 74 A HA 0.500 4.820 4.320 -0.000 0.000 0.298 74 A C -1.684 176.019 177.584 0.198 0.000 1.051 74 A CA -0.979 51.149 52.037 0.152 0.000 0.690 74 A CB 1.462 20.376 19.000 -0.143 0.000 1.281 74 A HN 0.617 nan 8.150 nan 0.000 0.402 75 D N 1.122 121.686 120.400 0.273 0.000 2.255 75 D HA 0.596 5.236 4.640 -0.000 0.000 0.249 75 D C 0.262 176.691 176.300 0.214 0.000 1.078 75 D CA 0.595 54.710 54.000 0.193 0.000 0.896 75 D CB 1.730 42.581 40.800 0.086 0.000 1.194 75 D HN 0.801 nan 8.370 nan 0.000 0.429 76 A N 1.926 124.776 122.820 0.050 0.000 2.354 76 A HA 0.564 4.884 4.320 -0.000 0.000 0.321 76 A C 0.258 177.758 177.584 -0.140 0.000 1.125 76 A CA -0.678 51.295 52.037 -0.106 0.000 0.799 76 A CB 0.695 19.376 19.000 -0.532 0.000 1.293 76 A HN 0.591 nan 8.150 nan 0.000 0.452 77 N N -1.438 117.161 118.700 -0.168 0.000 2.741 77 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 77 N C -0.690 174.797 175.510 -0.039 0.000 1.112 77 N CA 1.444 54.417 53.050 -0.129 0.000 0.750 77 N CB -1.655 36.732 38.487 -0.167 0.000 1.119 77 N HN 0.748 nan 8.380 nan 0.000 0.561 78 Y N 1.169 121.400 120.300 -0.114 0.000 2.313 78 Y HA 0.416 4.966 4.550 -0.000 0.000 0.332 78 Y C 1.776 177.612 175.900 -0.106 0.000 1.071 78 Y CA 0.872 58.916 58.100 -0.093 0.000 1.169 78 Y CB 0.882 39.283 38.460 -0.098 0.000 1.192 78 Y HN 0.166 nan 8.280 nan 0.000 0.487 79 T N -0.382 113.679 114.554 -0.821 0.000 3.125 79 T HA 0.321 4.671 4.350 -0.000 0.000 0.252 79 T C 0.163 174.344 174.700 -0.865 0.000 0.981 79 T CA 0.470 62.206 62.100 -0.606 0.000 1.069 79 T CB -0.287 68.392 68.868 -0.315 0.000 1.091 79 T HN 0.632 nan 8.240 nan 0.000 0.460 80 S N -0.617 114.485 115.700 -0.996 0.000 2.643 80 S HA 0.696 5.166 4.470 -0.000 0.000 0.270 80 S C 0.214 174.629 174.600 -0.309 0.000 1.166 80 S CA -0.084 57.762 58.200 -0.590 0.000 0.815 80 S CB 1.199 64.255 63.200 -0.241 0.000 1.139 80 S HN 1.755 nan 8.310 nan 0.000 0.472 81 G N 0.260 109.059 108.800 -0.001 0.000 2.615 81 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 81 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 81 G C -0.654 174.381 174.900 0.225 0.000 1.339 81 G CA -0.386 44.752 45.100 0.063 0.000 0.884 81 G HN 1.128 nan 8.290 nan 0.000 0.559 82 F N 1.675 121.783 119.950 0.263 0.000 2.545 82 F HA 0.410 4.937 4.527 -0.000 0.000 0.348 82 F C 1.921 177.918 175.800 0.328 0.000 1.163 82 F CA 0.369 58.531 58.000 0.270 0.000 1.331 82 F CB 0.421 39.532 39.000 0.185 0.000 1.138 82 F HN 0.460 nan 8.300 nan 0.000 0.602 83 R N 1.950 122.718 120.500 0.447 0.000 2.623 83 R HA 0.057 4.397 4.340 -0.000 0.000 0.271 83 R C 0.272 176.755 176.300 0.305 0.000 1.043 83 R CA -0.470 55.803 56.100 0.288 0.000 1.083 83 R CB 0.141 30.550 30.300 0.182 0.000 0.974 83 R HN 0.686 nan 8.270 nan 0.000 0.436 84 N N 0.100 118.940 118.700 0.234 0.000 2.385 84 N HA -0.039 4.701 4.740 -0.000 0.000 0.291 84 N C 0.434 175.896 175.510 -0.080 0.000 1.298 84 N CA -0.174 52.952 53.050 0.125 0.000 0.955 84 N CB 0.055 38.602 38.487 0.101 0.000 1.096 84 N HN 0.478 nan 8.380 nan 0.000 0.543 85 S N -3.348 112.203 115.700 -0.248 0.000 2.540 85 S HA 0.190 4.660 4.470 -0.000 0.000 0.218 85 S C -0.685 173.644 174.600 -0.452 0.000 0.977 85 S CA -0.555 57.194 58.200 -0.751 0.000 0.918 85 S CB -0.389 62.519 63.200 -0.486 0.000 0.806 85 S HN 0.455 nan 8.310 nan 0.000 0.496 86 D N 2.675 122.965 120.400 -0.184 0.000 2.225 86 D HA 0.514 5.154 4.640 -0.000 0.000 0.248 86 D C 0.099 176.396 176.300 -0.005 0.000 1.096 86 D CA -0.086 53.906 54.000 -0.013 0.000 0.863 86 D CB 0.810 41.663 40.800 0.089 0.000 1.156 86 D HN 0.150 nan 8.370 nan 0.000 0.450 87 R N 1.741 122.286 120.500 0.076 0.000 2.698 87 R HA 0.526 4.866 4.340 -0.000 0.000 0.275 87 R C -0.659 175.831 176.300 0.316 0.000 1.001 87 R CA -0.823 55.348 56.100 0.119 0.000 0.896 87 R CB 1.567 31.832 30.300 -0.058 0.000 1.218 87 R HN 0.362 nan 8.270 nan 0.000 0.462 88 I N 2.801 123.566 120.570 0.324 0.000 2.321 88 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 88 I C -0.226 176.105 176.117 0.356 0.000 0.998 88 I CA -0.549 60.978 61.300 0.378 0.000 1.227 88 I CB 1.031 39.243 38.000 0.352 0.000 1.368 88 I HN 0.082 nan 8.210 nan 0.000 0.466 89 L N 8.125 129.559 121.223 0.353 0.000 2.305 89 L HA 0.468 4.807 4.340 -0.000 0.000 0.284 89 L C -0.882 176.326 176.870 0.563 0.000 1.013 89 L CA -0.707 54.307 54.840 0.290 0.000 0.819 89 L CB 1.118 43.163 42.059 -0.023 0.000 1.227 89 L HN 0.528 nan 8.230 nan 0.000 0.417 90 Y N 0.753 121.317 120.300 0.439 0.000 2.477 90 Y HA 0.716 5.266 4.550 -0.000 0.000 0.347 90 Y C -0.007 175.875 175.900 -0.029 0.000 0.981 90 Y CA -1.323 56.966 58.100 0.315 0.000 1.033 90 Y CB 1.276 39.905 38.460 0.283 0.000 1.245 90 Y HN 0.542 nan 8.280 nan 0.000 0.455 91 S N 0.362 115.782 115.700 -0.467 0.000 2.722 91 S HA 0.359 4.829 4.470 -0.000 0.000 0.292 91 S C 0.770 174.800 174.600 -0.950 0.000 1.135 91 S CA -0.178 57.383 58.200 -1.065 0.000 1.003 91 S CB 1.227 63.425 63.200 -1.669 0.000 1.067 91 S HN 0.978 nan 8.310 nan 0.000 0.546 92 S N 0.118 115.268 115.700 -0.917 0.000 2.442 92 S HA -0.118 4.352 4.470 -0.000 0.000 0.236 92 S C 0.713 174.650 174.600 -1.105 0.000 1.007 92 S CA 0.985 58.635 58.200 -0.917 0.000 0.965 92 S CB -0.787 62.097 63.200 -0.525 0.000 0.773 92 S HN 0.884 nan 8.310 nan 0.000 0.504 93 D N -0.738 119.142 120.400 -0.868 0.000 2.388 93 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 93 D C -0.350 175.684 176.300 -0.445 0.000 1.133 93 D CA -0.690 52.956 54.000 -0.590 0.000 0.831 93 D CB -1.308 39.325 40.800 -0.279 0.000 0.962 93 D HN 0.630 nan 8.370 nan 0.000 0.502 94 W N 0.347 121.615 121.300 -0.055 0.000 4.949 94 W HA -0.219 4.441 4.660 -0.000 0.000 0.380 94 W C -0.507 176.048 176.519 0.059 0.000 1.446 94 W CA -0.482 56.881 57.345 0.029 0.000 0.869 94 W CB -2.317 27.174 29.460 0.051 0.000 2.591 94 W HN 0.065 nan 8.180 nan 0.000 1.398 95 L N 2.046 123.340 121.223 0.119 0.000 2.326 95 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 95 L C 0.836 177.950 176.870 0.406 0.000 1.092 95 L CA -0.723 54.266 54.840 0.247 0.000 0.810 95 L CB 0.464 42.720 42.059 0.328 0.000 1.153 95 L HN -0.071 nan 8.230 nan 0.000 0.439 96 I N 3.292 124.094 120.570 0.387 0.000 2.436 96 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 96 I C -0.735 175.581 176.117 0.332 0.000 1.010 96 I CA -0.516 61.035 61.300 0.418 0.000 1.098 96 I CB 1.561 39.734 38.000 0.288 0.000 1.266 96 I HN 0.412 nan 8.210 nan 0.000 0.434 97 Y N 4.497 124.943 120.300 0.244 0.000 2.598 97 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 97 Y C 0.118 176.090 175.900 0.119 0.000 1.038 97 Y CA -0.873 57.304 58.100 0.129 0.000 1.100 97 Y CB 2.154 40.622 38.460 0.013 0.000 1.281 97 Y HN 0.482 nan 8.280 nan 0.000 0.488 98 K N -0.669 119.839 120.400 0.179 0.000 2.435 98 K HA 0.817 5.137 4.320 -0.000 0.000 0.251 98 K C -1.396 175.212 176.600 0.014 0.000 0.954 98 K CA -0.894 55.380 56.287 -0.022 0.000 0.820 98 K CB 2.433 34.545 32.500 -0.646 0.000 1.292 98 K HN 0.540 nan 8.250 nan 0.000 0.436 99 T N -0.023 114.502 114.554 -0.048 0.000 2.912 99 T HA 0.337 4.687 4.350 -0.000 0.000 0.299 99 T C -0.183 174.422 174.700 -0.160 0.000 1.052 99 T CA -0.344 61.635 62.100 -0.202 0.000 0.996 99 T CB 1.510 70.106 68.868 -0.454 0.000 1.070 99 T HN 0.804 nan 8.240 nan 0.000 0.465 100 T N -0.198 114.252 114.554 -0.173 0.000 3.091 100 T HA 0.264 4.614 4.350 -0.000 0.000 0.277 100 T C -0.001 174.614 174.700 -0.142 0.000 0.996 100 T CA -0.099 61.951 62.100 -0.084 0.000 0.897 100 T CB -0.082 68.777 68.868 -0.016 0.000 1.109 100 T HN 0.622 nan 8.240 nan 0.000 0.534 101 D N -0.126 120.152 120.400 -0.204 0.000 2.945 101 D HA 0.159 4.799 4.640 -0.000 0.000 0.366 101 D C -0.316 175.931 176.300 -0.089 0.000 1.352 101 D CA -0.785 53.142 54.000 -0.122 0.000 0.810 101 D CB -1.310 39.438 40.800 -0.086 0.000 1.170 101 D HN 0.414 nan 8.370 nan 0.000 0.461 102 H N 0.006 118.932 119.070 -0.241 0.000 2.672 102 H HA -0.245 4.311 4.556 -0.000 0.000 0.325 102 H C -0.374 174.833 175.328 -0.201 0.000 1.158 102 H CA 0.838 56.714 56.048 -0.287 0.000 1.134 102 H CB -2.110 27.635 29.762 -0.030 0.000 1.553 102 H HN 0.310 nan 8.280 nan 0.000 0.419 103 Y N -3.535 116.676 120.300 -0.149 0.000 4.538 103 Y HA -0.435 4.115 4.550 -0.000 0.000 0.225 103 Y C 1.782 177.471 175.900 -0.352 0.000 1.074 103 Y CA 1.282 59.198 58.100 -0.308 0.000 1.942 103 Y CB -2.031 36.516 38.460 0.144 0.000 1.618 103 Y HN 0.627 nan 8.280 nan 0.000 0.642 104 Q N 0.228 119.917 119.800 -0.186 0.000 2.049 104 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 104 Q C 1.127 176.980 176.000 -0.245 0.000 0.971 104 Q CA 1.692 57.425 55.803 -0.118 0.000 0.833 104 Q CB 0.171 28.877 28.738 -0.053 0.000 0.896 104 Q HN 0.633 nan 8.270 nan 0.000 0.434 105 T N -2.144 112.158 114.554 -0.420 0.000 2.906 105 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 105 T C -0.914 173.456 174.700 -0.550 0.000 1.061 105 T CA -0.822 61.079 62.100 -0.332 0.000 1.000 105 T CB 1.363 70.153 68.868 -0.131 0.000 1.103 105 T HN -0.045 nan 8.240 nan 0.000 0.486 106 F N 0.159 120.118 119.950 0.015 0.000 2.577 106 F HA 0.704 5.231 4.527 -0.000 0.000 0.318 106 F C 0.318 176.177 175.800 0.098 0.000 1.065 106 F CA -0.725 57.308 58.000 0.055 0.000 0.929 106 F CB 2.878 41.919 39.000 0.068 0.000 1.237 106 F HN 0.653 nan 8.300 nan 0.000 0.468 107 T N 1.488 116.190 114.554 0.248 0.000 2.879 107 T HA 0.262 4.612 4.350 -0.000 0.000 0.290 107 T C -0.714 173.880 174.700 -0.177 0.000 0.993 107 T CA -0.972 61.151 62.100 0.037 0.000 0.975 107 T CB 1.556 70.387 68.868 -0.062 0.000 0.981 107 T HN 0.504 nan 8.240 nan 0.000 0.439 108 K N 3.186 123.303 120.400 -0.471 0.000 2.401 108 K HA 0.303 4.623 4.320 -0.000 0.000 0.278 108 K C 0.763 177.132 176.600 -0.385 0.000 1.018 108 K CA -0.145 55.592 56.287 -0.918 0.000 0.981 108 K CB 0.240 32.238 32.500 -0.837 0.000 0.933 108 K HN 0.746 nan 8.250 nan 0.000 0.477 109 I N -0.267 120.139 120.570 -0.274 0.000 4.592 109 I HA 0.303 4.473 4.170 -0.000 0.000 0.329 109 I C 0.048 176.139 176.117 -0.044 0.000 1.309 109 I CA -0.685 60.547 61.300 -0.114 0.000 1.243 109 I CB 0.444 38.410 38.000 -0.058 0.000 1.241 109 I HN 0.312 nan 8.210 nan 0.000 0.434 110 R N 0.000 120.484 120.500 -0.027 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.121 56.100 0.036 0.000 0.921 110 R CB 0.000 30.351 30.300 0.085 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535