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 1cxy_1_A DATA FIRST_RESID 6 DATA SEQUENCE TLPVFTLEQV AEHHSPDDcW MAIHGKVYDL TPYVPNHPGP AGMMLVWcGQ DATA SEQUENCE ESTEAWETKS YGEPHSSLAA RLLQRYLIGT L 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.663 174.700 -0.062 0.000 1.109 6 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 6 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 7 L N 4.328 125.511 121.223 -0.067 0.000 2.499 7 L HA 0.310 4.652 4.340 0.004 0.000 0.273 7 L C -1.729 175.072 176.870 -0.115 0.000 1.195 7 L CA -1.288 53.504 54.840 -0.080 0.000 0.882 7 L CB 0.262 42.276 42.059 -0.074 0.000 1.133 7 L HN 0.547 nan 8.230 nan 0.000 0.483 8 P HA 0.037 nan 4.420 nan 0.000 0.268 8 P C -0.954 176.104 177.300 -0.403 0.000 1.208 8 P CA -0.161 62.747 63.100 -0.320 0.000 0.777 8 P CB 0.601 32.054 31.700 -0.412 0.000 0.875 9 V N 3.393 123.023 119.914 -0.473 0.000 2.459 9 V HA 0.459 4.581 4.120 0.004 0.000 0.295 9 V C -0.183 175.630 176.094 -0.469 0.000 1.029 9 V CA -0.213 61.893 62.300 -0.323 0.000 0.874 9 V CB 0.696 32.428 31.823 -0.152 0.000 0.985 9 V HN 0.381 nan 8.190 nan 0.000 0.438 10 F N 1.435 121.397 119.950 0.019 0.000 2.598 10 F HA 0.733 5.263 4.527 0.004 0.000 0.327 10 F C 0.734 176.575 175.800 0.067 0.000 1.057 10 F CA -0.674 57.368 58.000 0.070 0.000 0.957 10 F CB 2.189 41.256 39.000 0.112 0.000 1.278 10 F HN 0.540 nan 8.300 nan 0.000 0.484 11 T N -1.680 113.051 114.554 0.295 0.000 2.948 11 T HA 0.450 4.802 4.350 0.004 0.000 0.285 11 T C 0.808 175.624 174.700 0.193 0.000 1.019 11 T CA -0.782 61.431 62.100 0.187 0.000 1.013 11 T CB 1.087 70.034 68.868 0.132 0.000 1.117 11 T HN 0.575 nan 8.240 nan 0.000 0.533 12 L N 0.074 121.380 121.223 0.138 0.000 2.191 12 L HA -0.061 4.281 4.340 0.004 0.000 0.212 12 L C 2.668 179.609 176.870 0.118 0.000 1.103 12 L CA 1.314 56.230 54.840 0.126 0.000 0.769 12 L CB -0.555 41.563 42.059 0.098 0.000 0.908 12 L HN 0.718 nan 8.230 nan 0.000 0.438 13 E N -0.139 120.123 120.200 0.104 0.000 2.110 13 E HA -0.221 4.131 4.350 0.004 0.000 0.193 13 E C 2.212 178.870 176.600 0.096 0.000 0.988 13 E CA 1.021 57.469 56.400 0.081 0.000 0.804 13 E CB -0.093 29.646 29.700 0.064 0.000 0.745 13 E HN 0.471 nan 8.360 nan 0.000 0.458 14 Q N -0.180 119.712 119.800 0.154 0.000 2.079 14 Q HA -0.082 4.260 4.340 0.004 0.000 0.200 14 Q C 2.229 178.348 176.000 0.199 0.000 0.974 14 Q CA 1.291 57.210 55.803 0.194 0.000 0.840 14 Q CB -0.018 28.927 28.738 0.345 0.000 0.898 14 Q HN 0.153 nan 8.270 nan 0.000 0.430 15 V N 1.147 121.202 119.914 0.235 0.000 2.392 15 V HA -0.286 3.836 4.120 0.004 0.000 0.249 15 V C 2.182 178.386 176.094 0.185 0.000 1.059 15 V CA 1.784 64.237 62.300 0.256 0.000 1.051 15 V CB -0.928 31.030 31.823 0.226 0.000 0.658 15 V HN 0.396 nan 8.190 nan 0.000 0.455 16 A N -0.739 122.155 122.820 0.123 0.000 2.121 16 A HA -0.135 4.187 4.320 0.004 0.000 0.218 16 A C 2.072 179.699 177.584 0.070 0.000 1.154 16 A CA 1.095 53.180 52.037 0.080 0.000 0.679 16 A CB -0.307 18.711 19.000 0.031 0.000 0.795 16 A HN 0.516 nan 8.150 nan 0.000 0.458 17 E N 0.148 120.339 120.200 -0.014 0.000 2.427 17 E HA -0.055 4.297 4.350 0.004 0.000 0.196 17 E C -0.184 176.149 176.600 -0.445 0.000 1.028 17 E CA 0.519 56.809 56.400 -0.182 0.000 0.864 17 E CB -0.155 29.319 29.700 -0.376 0.000 0.813 17 E HN 0.725 nan 8.360 nan 0.000 0.514 18 H N 0.438 119.358 119.070 -0.249 0.000 2.486 18 H HA 0.155 4.713 4.556 0.004 0.000 0.239 18 H C -0.003 175.256 175.328 -0.116 0.000 1.480 18 H CA -0.088 55.728 56.048 -0.387 0.000 1.324 18 H CB -0.257 28.958 29.762 -0.911 0.000 1.486 18 H HN 0.266 nan 8.280 nan 0.000 0.544 19 H N -0.841 118.188 119.070 -0.067 0.000 2.510 19 H HA 0.330 4.889 4.556 0.004 0.000 0.266 19 H C -0.151 175.162 175.328 -0.026 0.000 1.146 19 H CA -0.563 55.472 56.048 -0.023 0.000 0.993 19 H CB 0.433 30.169 29.762 -0.044 0.000 1.727 19 H HN 0.271 nan 8.280 nan 0.000 0.590 20 S N -1.413 114.168 115.700 -0.199 0.000 2.671 20 S HA 0.410 4.882 4.470 0.004 0.000 0.299 20 S C -2.128 172.440 174.600 -0.054 0.000 1.116 20 S CA -1.703 56.413 58.200 -0.140 0.000 0.912 20 S CB 2.376 65.427 63.200 -0.249 0.000 1.130 20 S HN -0.080 nan 8.310 nan 0.000 0.501 21 P HA -0.083 nan 4.420 nan 0.000 0.218 21 P C 0.583 177.879 177.300 -0.007 0.000 1.148 21 P CA 1.433 64.527 63.100 -0.009 0.000 0.822 21 P CB -0.175 31.519 31.700 -0.011 0.000 0.784 22 D N -2.152 118.233 120.400 -0.025 0.000 2.328 22 D HA 0.005 4.647 4.640 0.004 0.000 0.221 22 D C -0.121 176.177 176.300 -0.004 0.000 1.072 22 D CA 0.264 54.257 54.000 -0.013 0.000 0.850 22 D CB -0.452 40.334 40.800 -0.024 0.000 0.922 22 D HN 0.035 nan 8.370 nan 0.000 0.516 23 D N -0.102 120.293 120.400 -0.008 0.000 2.881 23 D HA 0.052 4.694 4.640 0.004 0.000 0.238 23 D C -1.860 174.467 176.300 0.046 0.000 1.368 23 D CA -0.552 53.461 54.000 0.021 0.000 0.871 23 D CB -0.135 40.622 40.800 -0.072 0.000 1.516 23 D HN 0.063 nan 8.370 nan 0.000 0.544 24 c N 4.374 123.065 118.600 0.153 0.000 2.294 24 c HA 0.729 5.301 4.570 0.004 0.000 0.319 24 c C -0.900 173.409 174.090 0.366 0.000 1.164 24 c CA -0.386 56.055 56.329 0.186 0.000 1.497 24 c CB -0.986 41.592 42.510 0.114 0.000 2.061 24 c HN 0.441 nan 8.230 nan 0.000 0.438 25 W N 5.558 126.876 121.300 0.030 0.000 2.578 25 W HA 0.780 5.442 4.660 0.003 0.000 0.346 25 W C -0.023 176.505 176.519 0.015 0.000 1.075 25 W CA -1.176 56.142 57.345 -0.044 0.000 1.233 25 W CB 0.947 30.298 29.460 -0.182 0.000 1.358 25 W HN 0.452 nan 8.180 nan 0.000 0.574 26 M N 1.804 121.537 119.600 0.223 0.000 2.631 26 M HA 0.692 5.175 4.480 0.004 0.000 0.288 26 M C -0.614 175.779 176.300 0.155 0.000 1.260 26 M CA -1.083 54.324 55.300 0.177 0.000 0.842 26 M CB 2.330 34.993 32.600 0.105 0.000 1.743 26 M HN 0.395 nan 8.290 nan 0.000 0.461 27 A N 2.323 125.219 122.820 0.126 0.000 2.303 27 A HA 0.901 5.224 4.320 0.004 0.000 0.320 27 A C -1.066 176.549 177.584 0.052 0.000 1.192 27 A CA -0.520 51.575 52.037 0.098 0.000 0.821 27 A CB 0.514 19.564 19.000 0.083 0.000 1.188 27 A HN 0.797 nan 8.150 nan 0.000 0.492 28 I N 2.251 122.863 120.570 0.070 0.000 2.534 28 I HA 0.352 4.524 4.170 0.004 0.000 0.288 28 I C -0.316 175.788 176.117 -0.021 0.000 1.077 28 I CA -0.633 60.591 61.300 -0.128 0.000 1.051 28 I CB 1.580 39.328 38.000 -0.420 0.000 1.234 28 I HN 0.832 nan 8.210 nan 0.000 0.425 29 H N 4.364 123.445 119.070 0.019 0.000 2.713 29 H HA -0.182 4.376 4.556 0.004 0.000 0.311 29 H C 1.317 176.660 175.328 0.025 0.000 1.175 29 H CA 1.076 57.141 56.048 0.028 0.000 1.143 29 H CB -1.263 28.512 29.762 0.022 0.000 1.434 29 H HN 1.142 nan 8.280 nan 0.000 0.418 30 G N -0.591 108.275 108.800 0.111 0.000 2.168 30 G HA2 -0.339 3.624 3.960 0.004 0.000 0.263 30 G HA3 -0.339 3.624 3.960 0.004 0.000 0.263 30 G C 0.307 175.222 174.900 0.026 0.000 0.977 30 G CA 0.927 46.068 45.100 0.068 0.000 0.659 30 G HN 0.569 nan 8.290 nan 0.000 0.533 31 K N -0.677 119.724 120.400 0.003 0.000 2.267 31 K HA 0.709 5.031 4.320 0.004 0.000 0.246 31 K C -0.387 176.036 176.600 -0.295 0.000 0.954 31 K CA -0.940 55.240 56.287 -0.179 0.000 0.824 31 K CB 2.893 35.219 32.500 -0.290 0.000 1.167 31 K HN 0.019 nan 8.250 nan 0.000 0.431 32 V N 2.755 122.392 119.914 -0.462 0.000 2.459 32 V HA 0.402 4.524 4.120 0.004 0.000 0.295 32 V C -1.295 174.328 176.094 -0.786 0.000 1.029 32 V CA -0.741 61.283 62.300 -0.459 0.000 0.874 32 V CB 0.714 32.305 31.823 -0.387 0.000 0.985 32 V HN 0.586 nan 8.190 nan 0.000 0.438 33 Y N 1.514 121.603 120.300 -0.352 0.000 2.462 33 Y HA 0.489 5.041 4.550 0.004 0.000 0.346 33 Y C -0.116 175.501 175.900 -0.470 0.000 0.976 33 Y CA -1.116 56.778 58.100 -0.344 0.000 1.044 33 Y CB 1.762 40.084 38.460 -0.230 0.000 1.230 33 Y HN 0.578 nan 8.280 nan 0.000 0.455 34 D N 3.307 123.489 120.400 -0.363 0.000 2.467 34 D HA 0.237 4.879 4.640 0.004 0.000 0.220 34 D C -0.243 176.031 176.300 -0.043 0.000 1.103 34 D CA 0.015 53.778 54.000 -0.396 0.000 0.886 34 D CB 0.616 41.088 40.800 -0.546 0.000 1.025 34 D HN 0.657 nan 8.370 nan 0.000 0.514 35 L N 2.761 123.973 121.223 -0.017 0.000 2.653 35 L HA 0.067 4.409 4.340 0.004 0.000 0.231 35 L C 1.988 178.812 176.870 -0.075 0.000 1.153 35 L CA 0.023 54.771 54.840 -0.153 0.000 0.933 35 L CB 0.032 42.022 42.059 -0.115 0.000 1.175 35 L HN 0.294 nan 8.230 nan 0.000 0.473 36 T N 0.775 115.357 114.554 0.045 0.000 2.665 36 T HA -0.134 4.218 4.350 0.004 0.000 0.268 36 T C -0.374 174.341 174.700 0.025 0.000 1.035 36 T CA 1.647 63.785 62.100 0.063 0.000 1.151 36 T CB -1.069 67.873 68.868 0.123 0.000 0.862 36 T HN 0.320 nan 8.240 nan 0.000 0.438 37 P HA -0.077 nan 4.420 nan 0.000 0.221 37 P C 1.117 178.424 177.300 0.013 0.000 1.150 37 P CA 1.064 64.204 63.100 0.065 0.000 0.800 37 P CB -0.149 31.660 31.700 0.180 0.000 0.787 38 Y N 0.615 120.755 120.300 -0.266 0.000 2.457 38 Y HA -0.073 4.479 4.550 0.004 0.000 0.292 38 Y C 2.239 178.076 175.900 -0.105 0.000 1.125 38 Y CA 0.440 58.376 58.100 -0.273 0.000 1.254 38 Y CB -0.554 37.473 38.460 -0.721 0.000 1.012 38 Y HN -0.341 nan 8.280 nan 0.000 0.555 39 V N 2.429 122.252 119.914 -0.153 0.000 2.236 39 V HA -0.358 3.764 4.120 0.004 0.000 0.255 39 V C -0.291 175.709 176.094 -0.158 0.000 1.068 39 V CA 2.812 65.044 62.300 -0.114 0.000 1.044 39 V CB -1.812 29.990 31.823 -0.035 0.000 0.653 39 V HN 0.408 nan 8.190 nan 0.000 0.448 40 P HA -0.061 nan 4.420 nan 0.000 0.230 40 P C 0.754 177.958 177.300 -0.160 0.000 1.158 40 P CA 1.125 64.160 63.100 -0.108 0.000 0.769 40 P CB -0.136 31.525 31.700 -0.065 0.000 0.807 41 N N -1.461 117.040 118.700 -0.331 0.000 2.299 41 N HA -0.038 4.704 4.740 0.004 0.000 0.187 41 N C 0.730 176.011 175.510 -0.382 0.000 1.099 41 N CA 0.078 52.916 53.050 -0.354 0.000 0.867 41 N CB -0.659 37.593 38.487 -0.393 0.000 0.974 41 N HN 0.396 nan 8.380 nan 0.000 0.477 42 H N 2.406 121.167 119.070 -0.515 0.000 3.004 42 H HA 0.075 4.633 4.556 0.004 0.000 0.316 42 H C -1.945 173.381 175.328 -0.004 0.000 1.014 42 H CA -1.031 54.922 56.048 -0.159 0.000 1.454 42 H CB 0.838 30.606 29.762 0.010 0.000 1.472 42 H HN 0.008 nan 8.280 nan 0.000 0.571 43 P HA 0.247 nan 4.420 nan 0.000 0.275 43 P C -0.021 177.050 177.300 -0.383 0.000 1.266 43 P CA 0.247 63.190 63.100 -0.262 0.000 0.793 43 P CB 0.525 32.144 31.700 -0.134 0.000 1.074 44 G N -0.311 108.380 108.800 -0.181 0.000 2.698 44 G HA2 -0.076 3.887 3.960 0.004 0.000 0.225 44 G HA3 -0.076 3.887 3.960 0.004 0.000 0.225 44 G C -2.680 172.183 174.900 -0.062 0.000 1.345 44 G CA -0.974 44.053 45.100 -0.123 0.000 0.871 44 G HN 0.563 nan 8.290 nan 0.000 0.540 45 P HA 0.476 nan 4.420 nan 0.000 0.264 45 P C 0.496 177.818 177.300 0.036 0.000 1.193 45 P CA 0.730 63.828 63.100 -0.005 0.000 0.763 45 P CB 0.528 32.221 31.700 -0.011 0.000 0.810 46 A N 3.447 126.282 122.820 0.024 0.000 2.567 46 A HA 0.370 4.693 4.320 0.004 0.000 0.240 46 A C 1.587 179.208 177.584 0.061 0.000 1.053 46 A CA 0.623 52.683 52.037 0.038 0.000 0.755 46 A CB -1.161 17.849 19.000 0.017 0.000 0.978 46 A HN 0.983 nan 8.150 nan 0.000 0.507 47 G N 1.825 110.676 108.800 0.085 0.000 2.153 47 G HA2 -0.298 3.664 3.960 0.004 0.000 0.252 47 G HA3 -0.298 3.664 3.960 0.004 0.000 0.252 47 G C 0.778 175.744 174.900 0.109 0.000 0.994 47 G CA 0.734 45.883 45.100 0.082 0.000 0.698 47 G HN 0.697 nan 8.290 nan 0.000 0.521 48 M N -0.898 118.808 119.600 0.177 0.000 2.229 48 M HA 0.131 4.613 4.480 0.004 0.000 0.264 48 M C 2.557 179.011 176.300 0.256 0.000 1.063 48 M CA 1.788 57.218 55.300 0.218 0.000 1.114 48 M CB -0.211 32.563 32.600 0.290 0.000 1.387 48 M HN 0.495 nan 8.290 nan 0.000 0.420 49 M N 0.412 120.119 119.600 0.178 0.000 2.349 49 M HA -0.086 4.397 4.480 0.004 0.000 0.266 49 M C 1.777 178.170 176.300 0.155 0.000 1.076 49 M CA 1.008 56.385 55.300 0.129 0.000 1.126 49 M CB 0.056 32.550 32.600 -0.177 0.000 1.392 49 M HN 0.211 nan 8.290 nan 0.000 0.440 50 L N -0.369 120.905 121.223 0.086 0.000 2.127 50 L HA -0.162 4.180 4.340 0.004 0.000 0.211 50 L C 2.475 179.330 176.870 -0.024 0.000 1.089 50 L CA 1.007 55.870 54.840 0.039 0.000 0.757 50 L CB -1.200 40.871 42.059 0.020 0.000 0.899 50 L HN 0.338 nan 8.230 nan 0.000 0.434 51 V N -2.310 117.533 119.914 -0.119 0.000 2.720 51 V HA -0.205 3.917 4.120 0.004 0.000 0.256 51 V C 1.485 177.219 176.094 -0.600 0.000 1.082 51 V CA 1.274 63.347 62.300 -0.379 0.000 1.101 51 V CB -0.594 30.925 31.823 -0.506 0.000 0.693 51 V HN 0.506 nan 8.190 nan 0.000 0.479 52 W N -0.909 120.417 121.300 0.043 0.000 3.278 52 W HA 0.426 5.088 4.660 0.002 0.000 0.308 52 W C 1.245 177.798 176.519 0.057 0.000 1.253 52 W CA -0.648 56.725 57.345 0.046 0.000 1.759 52 W CB -0.585 28.900 29.460 0.042 0.000 1.093 52 W HN 0.140 nan 8.180 nan 0.000 0.648 53 c N 1.693 120.390 118.600 0.163 0.000 2.596 53 c HA 0.374 4.946 4.570 0.004 0.000 0.414 53 c C 1.767 175.963 174.090 0.177 0.000 1.396 53 c CA 1.328 57.755 56.329 0.164 0.000 1.698 53 c CB -0.441 42.135 42.510 0.110 0.000 2.572 53 c HN 0.835 nan 8.230 nan 0.000 0.604 54 G N 2.692 111.618 108.800 0.210 0.000 2.179 54 G HA2 -0.159 3.803 3.960 0.004 0.000 0.260 54 G HA3 -0.159 3.803 3.960 0.004 0.000 0.260 54 G C -0.122 174.885 174.900 0.179 0.000 0.977 54 G CA 0.138 45.359 45.100 0.203 0.000 0.641 54 G HN 0.715 nan 8.290 nan 0.000 0.533 55 Q N -0.240 119.689 119.800 0.216 0.000 2.359 55 Q HA 0.487 4.830 4.340 0.004 0.000 0.275 55 Q C -0.381 175.754 176.000 0.224 0.000 1.082 55 Q CA -0.893 55.050 55.803 0.233 0.000 0.849 55 Q CB 1.283 30.225 28.738 0.340 0.000 1.377 55 Q HN 0.252 nan 8.270 nan 0.000 0.452 56 E N 0.821 121.135 120.200 0.191 0.000 2.265 56 E HA 0.121 4.473 4.350 0.004 0.000 0.272 56 E C -0.589 176.084 176.600 0.121 0.000 1.067 56 E CA 0.237 56.713 56.400 0.128 0.000 0.900 56 E CB 0.397 30.159 29.700 0.103 0.000 1.017 56 E HN 0.465 nan 8.360 nan 0.000 0.431 57 S N 2.795 118.489 115.700 -0.010 0.000 2.855 57 S HA 0.056 4.528 4.470 0.004 0.000 0.249 57 S C 1.243 175.651 174.600 -0.320 0.000 1.033 57 S CA -0.337 57.714 58.200 -0.248 0.000 1.038 57 S CB 0.629 63.743 63.200 -0.142 0.000 0.960 57 S HN 0.444 nan 8.310 nan 0.000 0.548 58 T N 2.384 116.806 114.554 -0.219 0.000 2.684 58 T HA -0.173 4.179 4.350 0.004 0.000 0.267 58 T C 1.895 176.498 174.700 -0.162 0.000 1.036 58 T CA 1.881 63.843 62.100 -0.230 0.000 1.148 58 T CB -0.199 68.528 68.868 -0.234 0.000 0.863 58 T HN 0.479 nan 8.240 nan 0.000 0.436 59 E N 1.450 121.538 120.200 -0.187 0.000 2.051 59 E HA -0.058 4.294 4.350 0.004 0.000 0.192 59 E C 2.230 178.702 176.600 -0.214 0.000 0.991 59 E CA 1.425 57.732 56.400 -0.154 0.000 0.799 59 E CB -0.594 29.036 29.700 -0.118 0.000 0.748 59 E HN 0.431 nan 8.360 nan 0.000 0.449 60 A N 1.179 123.731 122.820 -0.447 0.000 1.902 60 A HA -0.184 4.138 4.320 0.004 0.000 0.217 60 A C 2.244 179.720 177.584 -0.180 0.000 1.181 60 A CA 1.472 53.232 52.037 -0.463 0.000 0.623 60 A CB -1.416 16.832 19.000 -1.253 0.000 0.818 60 A HN 0.722 nan 8.150 nan 0.000 0.443 61 W N 0.937 122.051 121.300 -0.309 0.000 2.355 61 W HA -0.171 4.491 4.660 0.003 0.000 0.309 61 W C 1.631 178.176 176.519 0.042 0.000 1.206 61 W CA 1.923 59.187 57.345 -0.135 0.000 1.284 61 W CB -0.209 29.080 29.460 -0.285 0.000 1.145 61 W HN 0.527 nan 8.180 nan 0.000 0.502 62 E N -0.788 119.330 120.200 -0.136 0.000 2.208 62 E HA -0.166 4.186 4.350 0.004 0.000 0.193 62 E C 1.972 178.440 176.600 -0.220 0.000 0.988 62 E CA 1.959 58.251 56.400 -0.181 0.000 0.828 62 E CB -0.076 29.615 29.700 -0.014 0.000 0.763 62 E HN 0.306 nan 8.360 nan 0.000 0.478 63 T N -3.184 111.254 114.554 -0.192 0.000 2.975 63 T HA 0.198 4.550 4.350 0.004 0.000 0.257 63 T C 0.671 175.233 174.700 -0.231 0.000 1.003 63 T CA -0.267 61.707 62.100 -0.211 0.000 0.932 63 T CB 0.256 69.045 68.868 -0.133 0.000 1.087 63 T HN -0.019 nan 8.240 nan 0.000 0.512 64 K N 0.909 121.215 120.400 -0.156 0.000 3.274 64 K HA -0.207 4.115 4.320 0.004 0.000 0.300 64 K C 0.503 177.208 176.600 0.174 0.000 1.230 64 K CA 0.536 56.819 56.287 -0.005 0.000 0.884 64 K CB -2.198 30.276 32.500 -0.043 0.000 1.242 64 K HN 0.408 nan 8.250 nan 0.000 0.467 65 S N -2.848 112.909 115.700 0.095 0.000 3.127 65 S HA -0.275 4.197 4.470 0.004 0.000 0.281 65 S C 0.379 175.111 174.600 0.220 0.000 1.293 65 S CA 1.907 60.201 58.200 0.156 0.000 1.156 65 S CB -1.381 61.958 63.200 0.232 0.000 1.389 65 S HN 0.699 nan 8.310 nan 0.000 0.672 66 Y N -3.017 117.276 120.300 -0.011 0.000 2.515 66 Y HA 0.538 5.090 4.550 0.003 0.000 0.267 66 Y C 0.906 176.787 175.900 -0.031 0.000 1.058 66 Y CA 0.243 58.336 58.100 -0.012 0.000 1.231 66 Y CB 0.518 38.971 38.460 -0.011 0.000 1.350 66 Y HN 0.555 nan 8.280 nan 0.000 0.554 67 G N 0.166 108.672 108.800 -0.490 0.000 2.247 67 G HA2 0.259 4.221 3.960 0.004 0.000 0.111 67 G HA3 0.259 4.221 3.960 0.004 0.000 0.111 67 G C -0.636 173.911 174.900 -0.587 0.000 1.045 67 G CA -0.046 44.798 45.100 -0.426 0.000 0.715 67 G HN 0.812 nan 8.290 nan 0.000 0.485 68 E N 0.495 120.249 120.200 -0.743 0.000 2.292 68 E HA 0.856 5.209 4.350 0.004 0.000 0.272 68 E C -3.053 173.286 176.600 -0.435 0.000 0.881 68 E CA -1.434 54.641 56.400 -0.542 0.000 0.754 68 E CB 2.705 32.057 29.700 -0.580 0.000 1.201 68 E HN 0.273 nan 8.360 nan 0.000 0.425 69 P HA 0.306 nan 4.420 nan 0.000 0.276 69 P C -0.597 176.441 177.300 -0.436 0.000 1.252 69 P CA -0.288 62.604 63.100 -0.346 0.000 0.802 69 P CB 0.569 32.139 31.700 -0.217 0.000 1.035 70 H N -0.759 117.987 119.070 -0.540 0.000 2.629 70 H HA 0.190 4.748 4.556 0.004 0.000 0.357 70 H C 1.124 176.296 175.328 -0.260 0.000 1.121 70 H CA 0.501 56.247 56.048 -0.504 0.000 1.406 70 H CB 0.391 29.526 29.762 -1.044 0.000 1.456 70 H HN 0.389 nan 8.280 nan 0.000 0.579 71 S N 1.080 116.772 115.700 -0.013 0.000 2.606 71 S HA 0.013 4.485 4.470 0.004 0.000 0.257 71 S C 1.370 176.013 174.600 0.072 0.000 1.327 71 S CA -0.218 57.992 58.200 0.016 0.000 0.984 71 S CB 1.015 64.233 63.200 0.030 0.000 0.941 71 S HN 0.621 nan 8.310 nan 0.000 0.576 72 S N 0.271 116.007 115.700 0.060 0.000 2.382 72 S HA -0.074 4.399 4.470 0.004 0.000 0.228 72 S C 1.730 176.384 174.600 0.089 0.000 1.027 72 S CA 1.069 59.315 58.200 0.076 0.000 0.991 72 S CB -0.879 62.349 63.200 0.048 0.000 0.823 72 S HN 0.629 nan 8.310 nan 0.000 0.469 73 L N 1.456 122.726 121.223 0.078 0.000 1.989 73 L HA -0.191 4.151 4.340 0.004 0.000 0.211 73 L C 2.440 179.380 176.870 0.117 0.000 1.071 73 L CA 1.760 56.650 54.840 0.083 0.000 0.749 73 L CB -0.640 41.463 42.059 0.074 0.000 0.890 73 L HN 0.336 nan 8.230 nan 0.000 0.431 74 A N -0.209 122.705 122.820 0.157 0.000 1.940 74 A HA -0.169 4.153 4.320 0.004 0.000 0.219 74 A C 2.412 180.175 177.584 0.297 0.000 1.176 74 A CA 1.733 53.908 52.037 0.229 0.000 0.631 74 A CB -0.963 18.213 19.000 0.292 0.000 0.814 74 A HN 0.644 nan 8.150 nan 0.000 0.446 75 A N -0.346 122.664 122.820 0.316 0.000 1.969 75 A HA -0.112 4.211 4.320 0.004 0.000 0.218 75 A C 2.224 179.867 177.584 0.099 0.000 1.169 75 A CA 1.333 53.551 52.037 0.302 0.000 0.635 75 A CB -0.391 18.793 19.000 0.308 0.000 0.810 75 A HN 0.559 nan 8.150 nan 0.000 0.445 76 R N -0.524 120.023 120.500 0.079 0.000 2.092 76 R HA 0.028 4.370 4.340 0.004 0.000 0.231 76 R C 1.954 178.247 176.300 -0.011 0.000 1.119 76 R CA 1.264 57.380 56.100 0.026 0.000 0.970 76 R CB -0.445 29.872 30.300 0.029 0.000 0.864 76 R HN 0.488 nan 8.270 nan 0.000 0.440 77 L N 0.465 121.693 121.223 0.008 0.000 2.056 77 L HA -0.167 4.175 4.340 0.004 0.000 0.207 77 L C 2.410 179.237 176.870 -0.072 0.000 1.078 77 L CA 0.609 55.434 54.840 -0.025 0.000 0.749 77 L CB -0.460 41.607 42.059 0.013 0.000 0.901 77 L HN 0.186 nan 8.230 nan 0.000 0.433 78 L N -0.014 121.125 121.223 -0.140 0.000 2.042 78 L HA -0.262 4.081 4.340 0.004 0.000 0.210 78 L C 2.541 179.323 176.870 -0.147 0.000 1.076 78 L CA 1.796 56.444 54.840 -0.319 0.000 0.749 78 L CB -0.705 40.873 42.059 -0.801 0.000 0.893 78 L HN 0.257 nan 8.230 nan 0.000 0.432 79 Q N -0.933 118.820 119.800 -0.078 0.000 2.181 79 Q HA -0.264 4.079 4.340 0.004 0.000 0.205 79 Q C 2.455 178.436 176.000 -0.032 0.000 0.980 79 Q CA 1.711 57.536 55.803 0.037 0.000 0.862 79 Q CB -0.029 28.712 28.738 0.004 0.000 0.905 79 Q HN 0.457 nan 8.270 nan 0.000 0.429 80 R N -0.636 119.759 120.500 -0.174 0.000 2.127 80 R HA -0.155 4.187 4.340 0.004 0.000 0.238 80 R C 1.126 177.172 176.300 -0.423 0.000 1.134 80 R CA 1.690 57.580 56.100 -0.351 0.000 0.975 80 R CB -0.914 29.060 30.300 -0.543 0.000 0.865 80 R HN 0.619 nan 8.270 nan 0.000 0.447 81 Y N -0.149 120.147 120.300 -0.007 0.000 2.470 81 Y HA 0.324 4.877 4.550 0.004 0.000 0.284 81 Y C 0.693 176.589 175.900 -0.006 0.000 1.188 81 Y CA -0.693 57.404 58.100 -0.005 0.000 1.269 81 Y CB 0.021 38.469 38.460 -0.020 0.000 1.094 81 Y HN 0.132 nan 8.280 nan 0.000 0.518 82 L N 1.999 123.248 121.223 0.044 0.000 2.525 82 L HA -0.006 4.336 4.340 0.004 0.000 0.278 82 L C 0.859 177.568 176.870 -0.269 0.000 1.218 82 L CA 0.633 55.314 54.840 -0.264 0.000 0.878 82 L CB 0.314 42.236 42.059 -0.229 0.000 1.127 82 L HN 0.416 nan 8.230 nan 0.000 0.492 83 I N 1.111 121.455 120.570 -0.378 0.000 4.526 83 I HA 0.688 4.860 4.170 0.004 0.000 0.330 83 I C 0.613 176.692 176.117 -0.064 0.000 1.323 83 I CA 0.275 61.419 61.300 -0.259 0.000 1.218 83 I CB 0.303 38.044 38.000 -0.432 0.000 1.233 83 I HN 0.668 nan 8.210 nan 0.000 0.430 84 G N 1.205 109.950 108.800 -0.092 0.000 2.321 84 G HA2 0.427 4.390 3.960 0.004 0.000 0.296 84 G HA3 0.427 4.390 3.960 0.004 0.000 0.296 84 G C -1.053 173.841 174.900 -0.010 0.000 1.287 84 G CA 0.092 45.237 45.100 0.076 0.000 0.846 84 G HN 0.218 nan 8.290 nan 0.000 0.508 85 T N -1.873 112.706 114.554 0.042 0.000 2.950 85 T HA 0.762 5.114 4.350 0.004 0.000 0.288 85 T C -0.268 174.492 174.700 0.100 0.000 1.035 85 T CA -0.630 61.478 62.100 0.014 0.000 1.028 85 T CB 2.030 70.887 68.868 -0.018 0.000 1.109 85 T HN 0.850 nan 8.240 nan 0.000 0.514 86 L N 0.000 121.265 121.223 0.071 0.000 0.000 86 L HA 0.000 4.342 4.340 0.004 0.000 0.000 86 L CA 0.000 54.901 54.840 0.101 0.000 0.000 86 L CB 0.000 42.108 42.059 0.081 0.000 0.000 86 L HN 0.000 nan 8.230 nan 0.000 0.000