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 2gag_1_D DATA FIRST_RESID 1 DATA SEQUENCE MMLIDCPNCG PRNENEFKYG GEAHVAYPAD PHALSDKQWS RYLFYRQNKK DATA SEQUENCE GIFAERWVHA AGCRKWFNAL RDTVTYEFKA IYPAGAPRPE I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 M N 3.023 122.676 119.600 0.089 0.000 2.252 2 M HA 0.251 4.732 4.480 0.001 0.000 0.321 2 M C -0.642 175.664 176.300 0.011 0.000 1.070 2 M CA 0.002 55.359 55.300 0.096 0.000 1.143 2 M CB 0.395 33.087 32.600 0.154 0.000 1.498 2 M HN 0.691 nan 8.290 nan 0.000 0.445 3 L N 4.492 125.699 121.223 -0.026 0.000 2.294 3 L HA 0.510 4.850 4.340 0.001 0.000 0.283 3 L C -0.994 175.680 176.870 -0.327 0.000 1.015 3 L CA 0.052 54.825 54.840 -0.113 0.000 0.831 3 L CB 0.652 42.672 42.059 -0.065 0.000 1.217 3 L HN 0.494 nan 8.230 nan 0.000 0.420 4 I N 3.862 124.129 120.570 -0.505 0.000 2.321 4 I HA 0.219 4.390 4.170 0.001 0.000 0.291 4 I C -0.210 175.513 176.117 -0.657 0.000 0.998 4 I CA -0.590 60.117 61.300 -0.989 0.000 1.227 4 I CB 1.363 38.382 38.000 -1.636 0.000 1.368 4 I HN 0.488 nan 8.210 nan 0.000 0.466 5 D N 6.546 126.561 120.400 -0.642 0.000 2.470 5 D HA 0.043 4.683 4.640 0.001 0.000 0.226 5 D C -0.175 175.832 176.300 -0.488 0.000 1.196 5 D CA -0.217 53.531 54.000 -0.419 0.000 0.979 5 D CB 0.228 40.832 40.800 -0.326 0.000 1.059 5 D HN 0.499 nan 8.370 nan 0.000 0.515 6 C N 5.280 124.336 119.300 -0.407 0.000 2.596 6 C HA 0.125 4.586 4.460 0.001 0.000 0.414 6 C C -0.905 173.816 174.990 -0.448 0.000 1.396 6 C CA -1.335 57.367 59.018 -0.527 0.000 1.698 6 C CB 0.278 27.877 27.740 -0.235 0.000 2.572 6 C HN 0.522 nan 8.230 nan 0.000 0.604 7 P HA -0.069 nan 4.420 nan 0.000 0.221 7 P C 0.419 177.624 177.300 -0.158 0.000 1.145 7 P CA 1.724 64.641 63.100 -0.305 0.000 0.795 7 P CB 0.023 31.552 31.700 -0.285 0.000 0.775 8 N N -2.304 116.321 118.700 -0.126 0.000 2.499 8 N HA 0.006 4.747 4.740 0.001 0.000 0.182 8 N C 0.867 176.365 175.510 -0.020 0.000 1.034 8 N CA 0.440 53.467 53.050 -0.039 0.000 0.882 8 N CB -0.228 38.267 38.487 0.013 0.000 1.125 8 N HN 0.070 nan 8.380 nan 0.000 0.436 9 C N 0.645 119.941 119.300 -0.006 0.000 2.799 9 C HA 0.520 4.980 4.460 0.001 0.000 0.267 9 C C 1.328 176.303 174.990 -0.026 0.000 1.257 9 C CA -0.228 58.803 59.018 0.021 0.000 1.702 9 C CB -1.138 26.692 27.740 0.151 0.000 1.934 9 C HN 0.619 nan 8.230 nan 0.000 0.594 10 G N 1.509 110.260 108.800 -0.081 0.000 2.741 10 G HA2 -0.127 3.833 3.960 0.001 0.000 0.222 10 G HA3 -0.127 3.833 3.960 0.001 0.000 0.222 10 G C -3.069 171.766 174.900 -0.108 0.000 1.364 10 G CA -1.093 43.949 45.100 -0.096 0.000 0.866 10 G HN 0.155 nan 8.290 nan 0.000 0.555 11 P HA 0.269 nan 4.420 nan 0.000 0.260 11 P C -0.013 177.256 177.300 -0.051 0.000 1.185 11 P CA 0.556 63.593 63.100 -0.105 0.000 0.763 11 P CB 0.417 32.066 31.700 -0.085 0.000 0.776 12 R N 2.348 122.839 120.500 -0.014 0.000 2.774 12 R HA 0.381 4.721 4.340 0.001 0.000 0.272 12 R C -0.165 176.209 176.300 0.125 0.000 1.000 12 R CA -1.049 55.083 56.100 0.054 0.000 0.906 12 R CB 1.031 31.331 30.300 -0.000 0.000 1.227 12 R HN 0.315 nan 8.270 nan 0.000 0.468 13 N N 1.904 120.663 118.700 0.098 0.000 2.479 13 N HA -0.046 4.694 4.740 0.001 0.000 0.257 13 N C 1.193 176.824 175.510 0.201 0.000 1.232 13 N CA 0.180 53.289 53.050 0.098 0.000 0.920 13 N CB 0.676 39.202 38.487 0.064 0.000 1.105 13 N HN 0.579 nan 8.380 nan 0.000 0.444 14 E N 0.885 121.156 120.200 0.118 0.000 2.171 14 E HA -0.288 4.062 4.350 0.001 0.000 0.197 14 E C 0.550 177.311 176.600 0.268 0.000 0.997 14 E CA 1.348 57.826 56.400 0.129 0.000 0.810 14 E CB -0.302 29.422 29.700 0.041 0.000 0.738 14 E HN 0.578 nan 8.360 nan 0.000 0.467 15 N N 1.137 119.941 118.700 0.174 0.000 2.515 15 N HA -0.108 4.633 4.740 0.001 0.000 0.191 15 N C 0.686 176.258 175.510 0.104 0.000 1.182 15 N CA 0.576 53.713 53.050 0.145 0.000 0.879 15 N CB 0.039 38.579 38.487 0.090 0.000 0.984 15 N HN 0.404 nan 8.380 nan 0.000 0.453 16 E N -0.824 119.422 120.200 0.077 0.000 2.479 16 E HA 0.136 4.486 4.350 0.001 0.000 0.193 16 E C -0.636 175.809 176.600 -0.259 0.000 1.049 16 E CA 0.064 56.389 56.400 -0.126 0.000 0.870 16 E CB 0.149 29.714 29.700 -0.225 0.000 0.944 16 E HN 0.315 nan 8.360 nan 0.000 0.492 17 F N 0.579 120.609 119.950 0.132 0.000 2.538 17 F HA 0.390 4.918 4.527 0.002 0.000 0.325 17 F C 0.249 176.181 175.800 0.220 0.000 1.066 17 F CA -1.094 57.012 58.000 0.176 0.000 0.946 17 F CB 1.485 40.569 39.000 0.142 0.000 1.199 17 F HN -0.386 nan 8.300 nan 0.000 0.473 18 K N 1.283 121.874 120.400 0.319 0.000 2.164 18 K HA 0.323 4.643 4.320 0.001 0.000 0.258 18 K C -1.592 175.100 176.600 0.154 0.000 0.951 18 K CA -0.691 55.705 56.287 0.182 0.000 0.844 18 K CB 1.200 33.702 32.500 0.003 0.000 1.099 18 K HN 0.666 nan 8.250 nan 0.000 0.435 19 Y N 1.572 121.802 120.300 -0.117 0.000 2.319 19 Y HA 0.317 4.867 4.550 -0.000 0.000 0.328 19 Y C 0.792 176.470 175.900 -0.370 0.000 1.133 19 Y CA 0.397 58.162 58.100 -0.558 0.000 1.265 19 Y CB 1.631 39.721 38.460 -0.616 0.000 1.218 19 Y HN 0.783 nan 8.280 nan 0.000 0.508 20 G N 2.759 111.011 108.800 -0.914 0.000 3.519 20 G HA2 0.434 4.395 3.960 0.001 0.000 0.269 20 G HA3 0.434 4.395 3.960 0.001 0.000 0.269 20 G C 0.548 175.116 174.900 -0.553 0.000 1.028 20 G CA 0.189 45.047 45.100 -0.402 0.000 0.809 20 G HN 1.298 nan 8.290 nan 0.000 0.521 21 G N 0.573 108.695 108.800 -1.131 0.000 2.645 21 G HA2 -0.267 3.694 3.960 0.001 0.000 0.246 21 G HA3 -0.267 3.694 3.960 0.001 0.000 0.246 21 G C 0.034 174.666 174.900 -0.445 0.000 1.322 21 G CA -0.017 44.743 45.100 -0.566 0.000 0.898 21 G HN 0.697 nan 8.290 nan 0.000 0.573 22 E N 0.519 120.617 120.200 -0.171 0.000 2.452 22 E HA 0.435 4.785 4.350 0.001 0.000 0.261 22 E C 0.884 177.273 176.600 -0.351 0.000 0.987 22 E CA 0.184 56.393 56.400 -0.319 0.000 0.926 22 E CB 0.249 29.927 29.700 -0.036 0.000 0.934 22 E HN 1.211 nan 8.360 nan 0.000 0.452 23 A N 3.985 126.529 122.820 -0.460 0.000 2.271 23 A HA 0.286 4.606 4.320 0.001 0.000 0.288 23 A C -0.270 177.078 177.584 -0.394 0.000 1.094 23 A CA -0.136 51.590 52.037 -0.519 0.000 0.828 23 A CB 0.356 18.920 19.000 -0.728 0.000 1.091 23 A HN 1.016 nan 8.150 nan 0.000 0.493 24 H N -1.877 117.169 119.070 -0.040 0.000 2.936 24 H HA -0.130 4.426 4.556 -0.000 0.000 0.276 24 H C -0.658 174.676 175.328 0.008 0.000 1.216 24 H CA 0.766 56.815 56.048 0.002 0.000 1.132 24 H CB -2.364 27.413 29.762 0.025 0.000 1.303 24 H HN 0.370 nan 8.280 nan 0.000 0.370 25 V N 0.426 120.369 119.914 0.049 0.000 2.275 25 V HA 0.636 4.757 4.120 0.001 0.000 0.272 25 V C 0.834 176.999 176.094 0.120 0.000 1.028 25 V CA -0.066 62.284 62.300 0.083 0.000 0.810 25 V CB 1.379 33.230 31.823 0.047 0.000 1.043 25 V HN 0.564 nan 8.190 nan 0.000 0.453 26 A N 3.923 126.813 122.820 0.117 0.000 2.302 26 A HA 0.622 4.943 4.320 0.001 0.000 0.285 26 A C -0.614 177.031 177.584 0.102 0.000 1.105 26 A CA -0.390 51.712 52.037 0.108 0.000 0.816 26 A CB 0.341 19.378 19.000 0.063 0.000 1.067 26 A HN 0.724 nan 8.150 nan 0.000 0.489 27 Y N 2.189 122.439 120.300 -0.083 0.000 2.526 27 Y HA 0.337 4.888 4.550 0.000 0.000 0.330 27 Y C -1.915 173.814 175.900 -0.285 0.000 1.156 27 Y CA -1.502 56.397 58.100 -0.335 0.000 1.419 27 Y CB 0.027 38.387 38.460 -0.167 0.000 1.250 27 Y HN 0.482 nan 8.280 nan 0.000 0.540 28 P HA 0.030 nan 4.420 nan 0.000 0.264 28 P C -0.096 177.012 177.300 -0.321 0.000 1.183 28 P CA 0.670 63.499 63.100 -0.451 0.000 0.763 28 P CB 0.849 32.266 31.700 -0.472 0.000 0.807 29 A N 2.544 125.273 122.820 -0.152 0.000 1.978 29 A HA -0.141 4.180 4.320 0.001 0.000 0.220 29 A C 0.912 178.441 177.584 -0.092 0.000 1.170 29 A CA 1.807 53.800 52.037 -0.074 0.000 0.636 29 A CB -0.567 18.406 19.000 -0.045 0.000 0.810 29 A HN 0.605 nan 8.150 nan 0.000 0.448 30 D N -2.883 117.428 120.400 -0.147 0.000 2.330 30 D HA 0.391 5.031 4.640 0.001 0.000 0.249 30 D C -2.286 173.865 176.300 -0.248 0.000 1.306 30 D CA -1.688 52.227 54.000 -0.141 0.000 0.956 30 D CB 1.200 41.958 40.800 -0.070 0.000 1.261 30 D HN -0.116 nan 8.370 nan 0.000 0.544 31 P HA -0.160 nan 4.420 nan 0.000 0.217 31 P C 0.947 177.835 177.300 -0.686 0.000 1.148 31 P CA 1.050 63.739 63.100 -0.685 0.000 0.828 31 P CB 0.105 31.200 31.700 -1.010 0.000 0.783 32 H N -1.389 117.494 119.070 -0.312 0.000 2.546 32 H HA 0.206 4.763 4.556 0.001 0.000 0.277 32 H C 1.584 176.812 175.328 -0.167 0.000 1.004 32 H CA 1.105 57.007 56.048 -0.245 0.000 1.231 32 H CB -0.221 29.430 29.762 -0.185 0.000 1.382 32 H HN 0.125 nan 8.280 nan 0.000 0.580 33 A N 0.619 123.393 122.820 -0.076 0.000 2.275 33 A HA 0.151 4.472 4.320 0.001 0.000 0.212 33 A C 0.656 178.204 177.584 -0.060 0.000 1.201 33 A CA -0.081 51.925 52.037 -0.052 0.000 0.843 33 A CB -0.026 18.945 19.000 -0.047 0.000 0.873 33 A HN 0.023 nan 8.150 nan 0.000 0.492 34 L N 0.806 121.974 121.223 -0.092 0.000 2.357 34 L HA 0.366 4.706 4.340 0.001 0.000 0.273 34 L C 1.059 177.919 176.870 -0.016 0.000 1.080 34 L CA 0.111 54.928 54.840 -0.039 0.000 0.803 34 L CB 1.518 43.579 42.059 0.004 0.000 1.174 34 L HN 0.315 nan 8.230 nan 0.000 0.443 35 S N 0.535 116.247 115.700 0.020 0.000 2.624 35 S HA 0.148 4.618 4.470 0.001 0.000 0.263 35 S C 0.632 175.284 174.600 0.086 0.000 1.287 35 S CA -0.508 57.712 58.200 0.033 0.000 0.990 35 S CB 0.587 63.804 63.200 0.028 0.000 0.950 35 S HN 0.600 nan 8.310 nan 0.000 0.561 36 D N 0.453 120.907 120.400 0.091 0.000 2.178 36 D HA -0.070 4.571 4.640 0.001 0.000 0.201 36 D C 1.742 178.141 176.300 0.166 0.000 0.980 36 D CA 1.222 55.317 54.000 0.158 0.000 0.842 36 D CB -0.197 40.678 40.800 0.125 0.000 0.948 36 D HN 0.712 nan 8.370 nan 0.000 0.472 37 K N 0.465 120.922 120.400 0.095 0.000 2.002 37 K HA -0.153 4.168 4.320 0.001 0.000 0.209 37 K C 2.002 178.622 176.600 0.034 0.000 1.048 37 K CA 1.137 57.454 56.287 0.049 0.000 0.930 37 K CB 0.077 32.583 32.500 0.010 0.000 0.714 37 K HN 0.103 nan 8.250 nan 0.000 0.438 38 Q N -0.462 119.372 119.800 0.057 0.000 2.124 38 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 38 Q C 1.904 177.986 176.000 0.137 0.000 0.977 38 Q CA 1.563 57.400 55.803 0.057 0.000 0.850 38 Q CB -0.266 28.505 28.738 0.056 0.000 0.901 38 Q HN 0.550 nan 8.270 nan 0.000 0.429 39 W N 1.398 122.685 121.300 -0.022 0.000 2.388 39 W HA -0.192 4.469 4.660 0.002 0.000 0.294 39 W C 2.231 178.769 176.519 0.031 0.000 1.212 39 W CA 1.620 58.961 57.345 -0.006 0.000 1.271 39 W CB -0.019 29.420 29.460 -0.034 0.000 1.126 39 W HN 0.253 nan 8.180 nan 0.000 0.535 40 S N 0.827 116.560 115.700 0.056 0.000 2.419 40 S HA -0.202 4.268 4.470 0.001 0.000 0.233 40 S C 1.689 176.321 174.600 0.052 0.000 1.016 40 S CA 1.103 59.334 58.200 0.052 0.000 0.974 40 S CB -0.404 62.933 63.200 0.228 0.000 0.786 40 S HN 0.131 nan 8.310 nan 0.000 0.492 41 R N 0.046 120.520 120.500 -0.042 0.000 2.090 41 R HA 0.182 4.522 4.340 0.001 0.000 0.228 41 R C 2.022 178.296 176.300 -0.043 0.000 1.110 41 R CA 1.270 57.346 56.100 -0.040 0.000 0.973 41 R CB -1.285 28.924 30.300 -0.151 0.000 0.869 41 R HN 0.665 nan 8.270 nan 0.000 0.440 42 Y N 0.402 120.544 120.300 -0.263 0.000 2.242 42 Y HA -0.058 4.493 4.550 0.001 0.000 0.291 42 Y C 1.523 177.114 175.900 -0.515 0.000 1.137 42 Y CA 1.386 59.270 58.100 -0.361 0.000 1.181 42 Y CB -0.068 38.105 38.460 -0.479 0.000 0.989 42 Y HN -0.045 nan 8.280 nan 0.000 0.527 43 L N -1.820 118.838 121.223 -0.942 0.000 2.095 43 L HA -0.106 4.235 4.340 0.001 0.000 0.204 43 L C 1.171 177.407 176.870 -1.058 0.000 1.080 43 L CA 1.119 55.209 54.840 -1.249 0.000 0.759 43 L CB -0.309 40.725 42.059 -1.708 0.000 0.914 43 L HN 0.161 nan 8.230 nan 0.000 0.439 44 F N -2.859 116.996 119.950 -0.158 0.000 2.767 44 F HA 0.230 4.757 4.527 -0.000 0.000 0.323 44 F C 0.058 175.765 175.800 -0.154 0.000 1.091 44 F CA -1.003 56.919 58.000 -0.130 0.000 1.192 44 F CB -0.002 38.924 39.000 -0.123 0.000 1.056 44 F HN -0.203 nan 8.300 nan 0.000 0.571 45 Y N 1.302 121.598 120.300 -0.005 0.000 2.352 45 Y HA 0.708 5.257 4.550 -0.002 0.000 0.339 45 Y C 0.359 176.245 175.900 -0.023 0.000 0.992 45 Y CA -1.020 57.083 58.100 0.004 0.000 1.100 45 Y CB 1.185 39.655 38.460 0.016 0.000 1.192 45 Y HN -0.319 nan 8.280 nan 0.000 0.458 46 R N 1.378 121.955 120.500 0.129 0.000 2.739 46 R HA 0.308 4.649 4.340 0.001 0.000 0.271 46 R C -1.017 175.368 176.300 0.141 0.000 1.010 46 R CA -1.211 54.958 56.100 0.114 0.000 0.897 46 R CB 1.722 32.071 30.300 0.081 0.000 1.236 46 R HN 0.640 nan 8.270 nan 0.000 0.466 47 Q N 1.091 121.009 119.800 0.196 0.000 2.454 47 Q HA 0.095 4.435 4.340 0.001 0.000 0.247 47 Q C 0.036 176.113 176.000 0.130 0.000 1.028 47 Q CA 0.366 56.291 55.803 0.204 0.000 0.910 47 Q CB 0.589 29.508 28.738 0.301 0.000 1.276 47 Q HN 0.428 nan 8.270 nan 0.000 0.489 48 N N 1.142 119.811 118.700 -0.052 0.000 2.664 48 N HA 0.033 4.773 4.740 0.001 0.000 0.287 48 N C -1.291 174.027 175.510 -0.319 0.000 1.869 48 N CA -0.206 52.674 53.050 -0.283 0.000 0.832 48 N CB 0.338 38.736 38.487 -0.149 0.000 1.293 48 N HN 0.123 nan 8.380 nan 0.000 0.498 49 K N 0.797 120.963 120.400 -0.390 0.000 2.448 49 K HA -0.007 4.314 4.320 0.001 0.000 0.278 49 K C 0.127 176.608 176.600 -0.197 0.000 1.009 49 K CA 0.136 56.315 56.287 -0.180 0.000 0.995 49 K CB 0.743 33.277 32.500 0.056 0.000 0.917 49 K HN 0.302 nan 8.250 nan 0.000 0.481 50 K N 1.881 122.231 120.400 -0.083 0.000 2.257 50 K HA 0.332 4.652 4.320 0.001 0.000 0.270 50 K C 0.038 176.635 176.600 -0.005 0.000 1.098 50 K CA -0.011 56.244 56.287 -0.053 0.000 0.943 50 K CB 0.053 32.531 32.500 -0.037 0.000 1.316 50 K HN 0.809 nan 8.250 nan 0.000 0.447 51 G N 3.211 112.021 108.800 0.017 0.000 2.250 51 G HA2 -0.080 3.881 3.960 0.001 0.000 0.252 51 G HA3 -0.080 3.881 3.960 0.001 0.000 0.252 51 G C -0.812 174.148 174.900 0.100 0.000 1.325 51 G CA -0.998 44.133 45.100 0.052 0.000 1.091 51 G HN 0.464 nan 8.290 nan 0.000 0.476 52 I N 1.030 121.669 120.570 0.115 0.000 2.668 52 I HA 0.376 4.546 4.170 0.001 0.000 0.285 52 I C -0.152 176.122 176.117 0.263 0.000 1.168 52 I CA 0.524 61.919 61.300 0.158 0.000 1.424 52 I CB 0.225 38.297 38.000 0.121 0.000 1.377 52 I HN 0.441 nan 8.210 nan 0.000 0.560 53 F N 6.328 126.322 119.950 0.074 0.000 2.569 53 F HA 0.662 5.192 4.527 0.004 0.000 0.312 53 F C -0.400 175.471 175.800 0.119 0.000 1.109 53 F CA -1.098 56.952 58.000 0.083 0.000 0.919 53 F CB 1.490 40.528 39.000 0.063 0.000 1.211 53 F HN 0.418 nan 8.300 nan 0.000 0.446 54 A N 5.625 128.250 122.820 -0.325 0.000 2.269 54 A HA 0.601 4.921 4.320 0.001 0.000 0.302 54 A C -0.611 176.530 177.584 -0.738 0.000 1.266 54 A CA -0.229 51.651 52.037 -0.262 0.000 0.894 54 A CB -0.124 18.892 19.000 0.026 0.000 1.147 54 A HN 0.816 nan 8.150 nan 0.000 0.537 55 E N 2.406 122.325 120.200 -0.469 0.000 2.423 55 E HA 0.752 5.103 4.350 0.001 0.000 0.269 55 E C -0.967 175.360 176.600 -0.455 0.000 0.948 55 E CA -1.207 54.851 56.400 -0.569 0.000 0.802 55 E CB 1.433 30.903 29.700 -0.383 0.000 1.339 55 E HN 0.563 nan 8.360 nan 0.000 0.445 56 R N 0.015 120.132 120.500 -0.639 0.000 2.740 56 R HA 0.545 4.886 4.340 0.001 0.000 0.282 56 R C -1.382 174.467 176.300 -0.752 0.000 0.969 56 R CA -0.697 55.110 56.100 -0.488 0.000 0.918 56 R CB 1.550 31.736 30.300 -0.189 0.000 1.175 56 R HN 0.536 nan 8.270 nan 0.000 0.464 57 W N 0.700 121.577 121.300 -0.705 0.000 3.033 57 W HA 0.550 5.210 4.660 -0.001 0.000 0.336 57 W C -1.087 174.811 176.519 -1.034 0.000 1.173 57 W CA -0.801 56.054 57.345 -0.816 0.000 1.185 57 W CB 1.994 30.923 29.460 -0.884 0.000 1.425 57 W HN 0.177 nan 8.180 nan 0.000 0.536 58 V N 2.093 121.706 119.914 -0.503 0.000 2.638 58 V HA 0.334 4.455 4.120 0.001 0.000 0.306 58 V C -0.680 175.442 176.094 0.047 0.000 1.052 58 V CA -0.726 61.220 62.300 -0.590 0.000 0.885 58 V CB 1.487 32.388 31.823 -1.537 0.000 0.999 58 V HN 0.710 nan 8.190 nan 0.000 0.424 59 H N 6.185 125.305 119.070 0.083 0.000 2.998 59 H HA 0.338 4.895 4.556 0.001 0.000 0.241 59 H C 1.330 176.524 175.328 -0.224 0.000 1.852 59 H CA 0.172 56.135 56.048 -0.142 0.000 1.419 59 H CB 0.922 30.648 29.762 -0.060 0.000 1.793 59 H HN 0.935 nan 8.280 nan 0.000 0.553 60 A N 3.306 126.053 122.820 -0.122 0.000 1.917 60 A HA -0.216 4.105 4.320 0.001 0.000 0.219 60 A C 2.291 179.739 177.584 -0.227 0.000 1.182 60 A CA 1.654 53.603 52.037 -0.147 0.000 0.633 60 A CB -0.504 18.451 19.000 -0.076 0.000 0.819 60 A HN 0.685 nan 8.150 nan 0.000 0.448 61 A N -1.681 120.959 122.820 -0.299 0.000 2.251 61 A HA 0.493 4.813 4.320 0.001 0.000 0.209 61 A C 1.407 178.690 177.584 -0.502 0.000 1.187 61 A CA 1.160 53.016 52.037 -0.300 0.000 0.823 61 A CB -0.505 18.383 19.000 -0.187 0.000 0.846 61 A HN 0.753 nan 8.150 nan 0.000 0.486 62 G N -1.200 107.018 108.800 -0.970 0.000 3.088 62 G HA2 0.191 4.151 3.960 0.001 0.000 0.197 62 G HA3 0.191 4.151 3.960 0.001 0.000 0.197 62 G C 1.264 175.838 174.900 -0.542 0.000 1.611 62 G CA 0.603 45.083 45.100 -1.033 0.000 0.771 62 G HN 0.722 nan 8.290 nan 0.000 0.789 63 C N -0.039 119.022 119.300 -0.399 0.000 2.491 63 C HA 0.404 4.864 4.460 0.001 0.000 0.277 63 C C 1.598 176.553 174.990 -0.058 0.000 1.455 63 C CA 0.277 59.230 59.018 -0.108 0.000 1.758 63 C CB -1.350 26.410 27.740 0.032 0.000 1.745 63 C HN 0.662 nan 8.230 nan 0.000 0.558 64 R N -0.290 120.145 120.500 -0.107 0.000 3.758 64 R HA -0.129 4.212 4.340 0.001 0.000 0.299 64 R C -0.733 175.609 176.300 0.071 0.000 1.182 64 R CA 0.900 56.980 56.100 -0.034 0.000 0.809 64 R CB -1.447 28.837 30.300 -0.027 0.000 1.249 64 R HN 0.590 nan 8.270 nan 0.000 0.497 65 K N 0.152 120.638 120.400 0.144 0.000 2.123 65 K HA 0.263 4.584 4.320 0.001 0.000 0.259 65 K C 0.067 176.841 176.600 0.289 0.000 0.960 65 K CA -0.416 56.017 56.287 0.243 0.000 0.872 65 K CB 0.707 33.352 32.500 0.241 0.000 1.079 65 K HN -0.024 nan 8.250 nan 0.000 0.440 66 W N 2.849 124.264 121.300 0.193 0.000 2.313 66 W HA 0.370 5.029 4.660 -0.001 0.000 0.328 66 W C 0.323 176.977 176.519 0.226 0.000 1.197 66 W CA 0.040 57.453 57.345 0.114 0.000 1.235 66 W CB 0.403 29.867 29.460 0.006 0.000 1.158 66 W HN 0.525 nan 8.180 nan 0.000 0.578 67 F N -0.294 119.790 119.950 0.224 0.000 2.779 67 F HA 0.553 5.080 4.527 0.000 0.000 0.316 67 F C -1.139 174.641 175.800 -0.034 0.000 1.164 67 F CA -1.771 56.271 58.000 0.071 0.000 0.924 67 F CB 0.919 39.941 39.000 0.038 0.000 1.348 67 F HN 0.298 nan 8.300 nan 0.000 0.467 68 N N -0.010 118.631 118.700 -0.097 0.000 2.432 68 N HA 0.863 5.603 4.740 0.001 0.000 0.292 68 N C -1.515 173.850 175.510 -0.241 0.000 1.193 68 N CA -0.907 51.857 53.050 -0.477 0.000 0.878 68 N CB 2.091 39.841 38.487 -1.229 0.000 1.252 68 N HN 0.961 nan 8.380 nan 0.000 0.520 69 A N 0.666 123.473 122.820 -0.021 0.000 2.594 69 A HA 0.575 4.895 4.320 0.001 0.000 0.295 69 A C -1.730 176.104 177.584 0.416 0.000 1.071 69 A CA -0.580 51.688 52.037 0.384 0.000 0.685 69 A CB 1.029 20.431 19.000 0.670 0.000 1.285 69 A HN 0.509 nan 8.150 nan 0.000 0.405 70 L N 1.535 123.033 121.223 0.459 0.000 2.287 70 L HA 0.695 5.036 4.340 0.001 0.000 0.287 70 L C 0.191 177.195 176.870 0.222 0.000 1.022 70 L CA -0.377 54.646 54.840 0.305 0.000 0.814 70 L CB 1.496 43.707 42.059 0.253 0.000 1.217 70 L HN 0.838 nan 8.230 nan 0.000 0.420 71 R N 2.002 122.580 120.500 0.131 0.000 2.621 71 R HA 0.243 4.584 4.340 0.001 0.000 0.284 71 R C -1.205 175.131 176.300 0.059 0.000 0.998 71 R CA -0.721 55.348 56.100 -0.052 0.000 0.895 71 R CB 2.084 32.187 30.300 -0.330 0.000 1.195 71 R HN 0.509 nan 8.270 nan 0.000 0.450 72 D N 2.504 122.924 120.400 0.033 0.000 2.339 72 D HA -0.007 4.633 4.640 0.001 0.000 0.256 72 D C 0.783 177.149 176.300 0.110 0.000 1.214 72 D CA 0.180 54.227 54.000 0.079 0.000 0.877 72 D CB 1.621 42.458 40.800 0.061 0.000 1.111 72 D HN 0.696 nan 8.370 nan 0.000 0.478 73 T N 0.444 115.064 114.554 0.110 0.000 3.163 73 T HA -0.022 4.328 4.350 0.001 0.000 0.260 73 T C 1.624 176.446 174.700 0.203 0.000 1.156 73 T CA 0.321 62.490 62.100 0.115 0.000 1.072 73 T CB 0.189 69.043 68.868 -0.024 0.000 0.937 73 T HN 0.199 nan 8.240 nan 0.000 0.528 74 V N 2.156 122.143 119.914 0.122 0.000 2.521 74 V HA 0.014 4.134 4.120 0.001 0.000 0.239 74 V C 3.056 179.093 176.094 -0.095 0.000 1.053 74 V CA 1.688 64.010 62.300 0.037 0.000 1.073 74 V CB -0.397 31.423 31.823 -0.005 0.000 0.746 74 V HN 0.735 nan 8.190 nan 0.000 0.476 75 T N -4.361 110.161 114.554 -0.052 0.000 3.057 75 T HA -0.049 4.301 4.350 0.001 0.000 0.254 75 T C 1.031 175.662 174.700 -0.114 0.000 1.094 75 T CA 0.473 62.487 62.100 -0.143 0.000 1.088 75 T CB -0.106 68.733 68.868 -0.049 0.000 0.934 75 T HN 0.310 nan 8.240 nan 0.000 0.497 76 Y N 0.290 120.558 120.300 -0.052 0.000 4.841 76 Y HA -0.162 4.388 4.550 -0.001 0.000 0.242 76 Y C 0.316 176.137 175.900 -0.131 0.000 1.002 76 Y CA -0.004 58.039 58.100 -0.095 0.000 2.011 76 Y CB -2.498 35.935 38.460 -0.045 0.000 1.554 76 Y HN 0.627 nan 8.280 nan 0.000 0.618 77 E N 0.445 120.687 120.200 0.070 0.000 2.344 77 E HA 0.318 4.669 4.350 0.001 0.000 0.270 77 E C -0.423 176.178 176.600 0.002 0.000 1.021 77 E CA -0.362 56.080 56.400 0.070 0.000 0.887 77 E CB 0.382 30.125 29.700 0.073 0.000 0.997 77 E HN 0.071 nan 8.360 nan 0.000 0.429 78 F N 3.872 123.877 119.950 0.092 0.000 2.427 78 F HA 0.146 4.676 4.527 0.005 0.000 0.352 78 F C 1.344 177.197 175.800 0.089 0.000 1.100 78 F CA -0.123 57.934 58.000 0.095 0.000 1.191 78 F CB 1.102 40.127 39.000 0.041 0.000 1.128 78 F HN 0.435 nan 8.300 nan 0.000 0.533 79 K N 2.213 122.766 120.400 0.255 0.000 2.370 79 K HA 0.482 4.803 4.320 0.001 0.000 0.194 79 K C -0.126 176.589 176.600 0.191 0.000 1.070 79 K CA 0.297 56.694 56.287 0.182 0.000 0.998 79 K CB 0.716 33.297 32.500 0.135 0.000 0.911 79 K HN 0.562 nan 8.250 nan 0.000 0.533 80 A N 0.979 123.963 122.820 0.274 0.000 2.594 80 A HA 0.598 4.918 4.320 0.001 0.000 0.296 80 A C -1.598 176.223 177.584 0.396 0.000 1.056 80 A CA -0.690 51.510 52.037 0.272 0.000 0.693 80 A CB 1.162 20.290 19.000 0.213 0.000 1.278 80 A HN -0.019 nan 8.150 nan 0.000 0.408 81 I N 2.249 123.014 120.570 0.325 0.000 2.466 81 I HA 0.561 4.731 4.170 0.001 0.000 0.289 81 I C -0.864 175.474 176.117 0.368 0.000 1.026 81 I CA -0.345 61.135 61.300 0.300 0.000 1.078 81 I CB 1.050 39.070 38.000 0.033 0.000 1.249 81 I HN 0.826 nan 8.210 nan 0.000 0.429 82 Y N 4.488 124.903 120.300 0.192 0.000 2.588 82 Y HA 0.715 5.265 4.550 -0.000 0.000 0.343 82 Y C -3.008 173.012 175.900 0.200 0.000 1.065 82 Y CA -3.032 55.160 58.100 0.153 0.000 1.038 82 Y CB 0.852 39.397 38.460 0.142 0.000 1.297 82 Y HN 0.287 nan 8.280 nan 0.000 0.467 83 P HA 0.006 nan 4.420 nan 0.000 0.265 83 P C 0.440 177.822 177.300 0.137 0.000 1.187 83 P CA 1.115 64.321 63.100 0.178 0.000 0.766 83 P CB 0.970 32.773 31.700 0.172 0.000 0.820 84 A N 4.029 126.934 122.820 0.141 0.000 1.903 84 A HA -0.168 4.152 4.320 0.001 0.000 0.219 84 A C 2.028 179.664 177.584 0.087 0.000 1.191 84 A CA 2.301 54.397 52.037 0.099 0.000 0.638 84 A CB -1.673 17.413 19.000 0.143 0.000 0.823 84 A HN 0.657 nan 8.150 nan 0.000 0.451 85 G N -1.625 107.245 108.800 0.116 0.000 3.284 85 G HA2 0.478 4.438 3.960 0.001 0.000 0.236 85 G HA3 0.478 4.438 3.960 0.001 0.000 0.236 85 G C 0.364 175.364 174.900 0.167 0.000 1.158 85 G CA 0.644 45.816 45.100 0.121 0.000 0.774 85 G HN 0.800 nan 8.290 nan 0.000 0.545 86 A N 0.969 123.933 122.820 0.241 0.000 2.279 86 A HA 0.794 5.114 4.320 0.001 0.000 0.303 86 A C -2.072 175.718 177.584 0.344 0.000 1.108 86 A CA -1.371 50.827 52.037 0.268 0.000 0.830 86 A CB 1.118 20.305 19.000 0.312 0.000 1.106 86 A HN 0.163 nan 8.150 nan 0.000 0.493 87 P HA 0.189 nan 4.420 nan 0.000 0.276 87 P C -0.523 176.742 177.300 -0.059 0.000 1.252 87 P CA -0.626 62.484 63.100 0.017 0.000 0.802 87 P CB 0.532 32.202 31.700 -0.051 0.000 1.035 88 R N 2.109 122.449 120.500 -0.267 0.000 2.502 88 R HA 0.125 4.465 4.340 0.001 0.000 0.292 88 R C -1.927 174.170 176.300 -0.338 0.000 0.998 88 R CA -0.961 54.973 56.100 -0.277 0.000 1.056 88 R CB -0.785 29.413 30.300 -0.170 0.000 0.939 88 R HN 0.338 nan 8.270 nan 0.000 0.411 89 P HA -0.005 nan 4.420 nan 0.000 0.267 89 P C -0.539 176.661 177.300 -0.166 0.000 1.205 89 P CA 0.033 62.945 63.100 -0.313 0.000 0.765 89 P CB 0.938 32.421 31.700 -0.361 0.000 0.828 90 E N 3.779 123.915 120.200 -0.106 0.000 2.533 90 E HA -0.025 4.325 4.350 0.001 0.000 0.201 90 E C 0.117 176.694 176.600 -0.038 0.000 1.097 90 E CA 0.696 57.059 56.400 -0.061 0.000 0.887 90 E CB -0.634 29.038 29.700 -0.046 0.000 0.855 90 E HN 0.439 nan 8.360 nan 0.000 0.540 91 I N 0.000 120.545 120.570 -0.041 0.000 2.984 91 I HA 0.000 4.170 4.170 0.001 0.000 0.288 91 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 91 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 91 I HN 0.000 nan 8.210 nan 0.000 0.494