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 2wh2_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 3.016 123.423 120.400 0.012 0.000 6.195 3 K HA -0.107 4.213 4.320 -0.000 0.000 0.682 3 K C -0.312 176.298 176.600 0.017 0.000 1.565 3 K CA 0.245 56.540 56.287 0.014 0.000 1.637 3 K CB -0.687 31.818 32.500 0.009 0.000 1.930 3 K HN 0.554 nan 8.250 nan 0.000 0.344 4 M N 3.718 123.332 119.600 0.023 0.000 2.252 4 M HA 0.008 4.488 4.480 -0.000 0.000 0.329 4 M C 0.621 176.938 176.300 0.028 0.000 1.101 4 M CA 0.889 56.206 55.300 0.027 0.000 1.117 4 M CB 0.309 32.930 32.600 0.035 0.000 1.563 4 M HN 0.237 nan 8.290 nan 0.000 0.445 5 K N 1.160 121.575 120.400 0.025 0.000 2.118 5 K HA 0.326 4.646 4.320 -0.000 0.000 0.267 5 K C 0.028 176.651 176.600 0.037 0.000 0.991 5 K CA -0.647 55.653 56.287 0.021 0.000 0.916 5 K CB 1.022 33.524 32.500 0.003 0.000 1.041 5 K HN 0.698 nan 8.250 nan 0.000 0.455 6 T N -0.843 113.736 114.554 0.040 0.000 2.832 6 T HA -0.007 4.343 4.350 -0.000 0.000 0.296 6 T C 0.219 174.963 174.700 0.073 0.000 0.968 6 T CA -0.648 61.493 62.100 0.067 0.000 1.107 6 T CB 0.508 69.414 68.868 0.063 0.000 0.916 6 T HN 0.484 nan 8.240 nan 0.000 0.517 7 H N 4.280 123.360 119.070 0.018 0.000 3.160 7 H HA 0.130 4.686 4.556 -0.000 0.000 0.257 7 H C 0.922 176.259 175.328 0.014 0.000 1.140 7 H CA -0.284 55.772 56.048 0.014 0.000 1.492 7 H CB 0.611 30.380 29.762 0.013 0.000 1.529 7 H HN 0.636 nan 8.280 nan 0.000 0.490 8 K N 3.620 123.992 120.400 -0.046 0.000 2.032 8 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 8 K C 2.166 178.835 176.600 0.115 0.000 1.048 8 K CA 1.163 57.461 56.287 0.018 0.000 0.927 8 K CB -0.723 31.749 32.500 -0.048 0.000 0.712 8 K HN 0.759 nan 8.250 nan 0.000 0.441 9 G N 1.124 110.006 108.800 0.136 0.000 2.507 9 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.221 9 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.221 9 G C 1.661 176.700 174.900 0.232 0.000 1.119 9 G CA 1.466 46.711 45.100 0.242 0.000 0.751 9 G HN 0.421 nan 8.290 nan 0.000 0.574 10 A N 0.588 123.598 122.820 0.318 0.000 1.843 10 A HA 0.128 4.448 4.320 -0.000 0.000 0.213 10 A C 2.194 179.828 177.584 0.083 0.000 1.202 10 A CA 1.902 53.990 52.037 0.085 0.000 0.607 10 A CB -0.488 18.504 19.000 -0.013 0.000 0.847 10 A HN 0.336 nan 8.150 nan 0.000 0.445 11 K N 0.313 120.777 120.400 0.107 0.000 2.089 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 11 K C 1.476 178.108 176.600 0.054 0.000 1.048 11 K CA 1.947 58.276 56.287 0.070 0.000 0.926 11 K CB -0.242 32.299 32.500 0.068 0.000 0.714 11 K HN 0.378 nan 8.250 nan 0.000 0.448 12 K N 0.251 120.688 120.400 0.061 0.000 2.616 12 K HA -0.108 4.212 4.320 -0.000 0.000 0.192 12 K C 0.813 177.434 176.600 0.036 0.000 1.031 12 K CA 0.905 57.218 56.287 0.044 0.000 1.004 12 K CB -0.006 32.520 32.500 0.043 0.000 0.810 12 K HN 0.371 nan 8.250 nan 0.000 0.497 13 R N -1.797 118.724 120.500 0.035 0.000 2.471 13 R HA 0.151 4.491 4.340 -0.000 0.000 0.340 13 R C -1.067 175.243 176.300 0.017 0.000 0.743 13 R CA -0.346 55.768 56.100 0.023 0.000 0.989 13 R CB 0.203 30.517 30.300 0.023 0.000 1.631 13 R HN -0.043 nan 8.270 nan 0.000 0.541 14 V N 0.806 120.732 119.914 0.020 0.000 2.852 14 V HA 0.412 4.532 4.120 -0.000 0.000 0.300 14 V C -1.428 174.680 176.094 0.023 0.000 1.205 14 V CA -0.704 61.607 62.300 0.018 0.000 0.940 14 V CB 2.483 34.315 31.823 0.015 0.000 1.047 14 V HN 0.291 nan 8.190 nan 0.000 0.429 15 K N 4.137 124.551 120.400 0.024 0.000 2.168 15 K HA 0.658 4.978 4.320 -0.000 0.000 0.239 15 K C -1.125 175.499 176.600 0.041 0.000 0.999 15 K CA -0.852 55.453 56.287 0.030 0.000 0.900 15 K CB 2.075 34.589 32.500 0.024 0.000 1.111 15 K HN 0.669 nan 8.250 nan 0.000 0.452 16 I N 1.906 122.500 120.570 0.040 0.000 2.476 16 I HA 0.111 4.281 4.170 -0.000 0.000 0.281 16 I C 0.178 176.320 176.117 0.042 0.000 1.040 16 I CA -0.306 61.018 61.300 0.040 0.000 1.094 16 I CB 1.458 39.468 38.000 0.018 0.000 1.219 16 I HN 0.727 nan 8.210 nan 0.000 0.450 17 T N 3.485 118.078 114.554 0.065 0.000 2.701 17 T HA 0.312 4.662 4.350 -0.000 0.000 0.303 17 T C 1.405 176.125 174.700 0.034 0.000 1.030 17 T CA 0.242 62.382 62.100 0.065 0.000 1.010 17 T CB 1.338 70.275 68.868 0.115 0.000 1.007 17 T HN 0.676 nan 8.240 nan 0.000 0.532 18 A N 0.974 123.815 122.820 0.034 0.000 1.883 18 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 18 A C 2.619 180.203 177.584 0.001 0.000 1.186 18 A CA 1.944 53.992 52.037 0.019 0.000 0.624 18 A CB -1.438 17.576 19.000 0.024 0.000 0.822 18 A HN 0.850 nan 8.150 nan 0.000 0.444 19 S N -1.396 114.303 115.700 -0.001 0.000 2.507 19 S HA 0.283 4.753 4.470 -0.000 0.000 0.235 19 S C 1.292 175.864 174.600 -0.047 0.000 0.988 19 S CA 0.967 59.149 58.200 -0.029 0.000 0.944 19 S CB -0.276 62.895 63.200 -0.049 0.000 0.762 19 S HN 1.789 nan 8.310 nan 0.000 0.526 20 G N 1.653 110.433 108.800 -0.032 0.000 2.255 20 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 20 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 20 G C -0.348 174.523 174.900 -0.048 0.000 1.083 20 G CA -0.331 44.743 45.100 -0.045 0.000 0.826 20 G HN 0.446 nan 8.290 nan 0.000 0.493 21 K N -0.689 119.697 120.400 -0.022 0.000 2.118 21 K HA 0.690 5.010 4.320 -0.000 0.000 0.254 21 K C 0.027 176.691 176.600 0.107 0.000 0.961 21 K CA -0.946 55.324 56.287 -0.028 0.000 0.876 21 K CB 2.573 34.982 32.500 -0.151 0.000 1.077 21 K HN 0.032 nan 8.250 nan 0.000 0.440 22 V N 2.893 122.891 119.914 0.139 0.000 2.347 22 V HA 0.212 4.332 4.120 -0.000 0.000 0.280 22 V C -0.544 175.677 176.094 0.212 0.000 1.021 22 V CA -0.845 61.537 62.300 0.137 0.000 0.847 22 V CB 1.342 33.207 31.823 0.070 0.000 0.990 22 V HN 0.444 nan 8.190 nan 0.000 0.444 23 V N 4.203 124.196 119.914 0.132 0.000 2.370 23 V HA 0.891 5.011 4.120 -0.000 0.000 0.283 23 V C 0.408 176.497 176.094 -0.008 0.000 1.023 23 V CA -0.295 62.020 62.300 0.025 0.000 0.857 23 V CB 1.015 32.808 31.823 -0.050 0.000 0.985 23 V HN 0.955 nan 8.190 nan 0.000 0.443 24 A N 5.616 128.419 122.820 -0.028 0.000 2.414 24 A HA 0.972 5.292 4.320 -0.000 0.000 0.278 24 A C -0.554 177.005 177.584 -0.040 0.000 1.228 24 A CA -0.922 51.102 52.037 -0.021 0.000 0.857 24 A CB 1.612 20.610 19.000 -0.003 0.000 1.389 24 A HN 0.636 nan 8.150 nan 0.000 0.452 25 M N 1.761 121.346 119.600 -0.025 0.000 2.149 25 M HA 0.285 4.765 4.480 -0.000 0.000 0.342 25 M C -0.440 175.849 176.300 -0.018 0.000 1.068 25 M CA -0.703 54.581 55.300 -0.026 0.000 0.991 25 M CB 1.164 33.755 32.600 -0.016 0.000 1.596 25 M HN 0.518 nan 8.290 nan 0.000 0.439 26 K N 2.602 122.988 120.400 -0.024 0.000 2.548 26 K HA -0.039 4.281 4.320 -0.000 0.000 0.277 26 K C 0.510 177.110 176.600 -0.001 0.000 1.001 26 K CA 0.409 56.688 56.287 -0.013 0.000 1.102 26 K CB -0.065 32.426 32.500 -0.016 0.000 0.848 26 K HN 0.845 nan 8.250 nan 0.000 0.487 27 T N -1.485 113.073 114.554 0.006 0.000 2.849 27 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 27 T C 0.670 175.383 174.700 0.022 0.000 1.004 27 T CA -0.100 62.009 62.100 0.015 0.000 1.021 27 T CB 1.368 70.246 68.868 0.017 0.000 1.013 27 T HN 0.751 nan 8.240 nan 0.000 0.527 28 G N 0.982 109.803 108.800 0.034 0.000 2.623 28 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.281 28 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.281 28 G C -0.040 174.888 174.900 0.046 0.000 1.087 28 G CA 0.329 45.456 45.100 0.046 0.000 1.244 28 G HN 1.059 nan 8.290 nan 0.000 0.544 29 K N -0.747 119.687 120.400 0.056 0.000 2.552 29 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 29 K C 1.381 178.023 176.600 0.071 0.000 1.785 29 K CA -0.518 55.800 56.287 0.052 0.000 1.076 29 K CB 0.224 32.742 32.500 0.031 0.000 1.559 29 K HN 0.121 nan 8.250 nan 0.000 0.591 30 R N 0.978 121.528 120.500 0.084 0.000 2.721 30 R HA 0.266 4.606 4.340 -0.000 0.000 0.296 30 R C -0.322 176.084 176.300 0.176 0.000 1.174 30 R CA 0.230 56.386 56.100 0.093 0.000 1.129 30 R CB -0.593 29.737 30.300 0.050 0.000 1.316 30 R HN 0.470 nan 8.270 nan 0.000 0.571 31 H N -1.749 117.344 119.070 0.039 0.000 4.938 31 H HA -0.003 4.553 4.556 -0.000 0.000 0.304 31 H C 1.099 176.463 175.328 0.061 0.000 1.251 31 H CA -0.329 55.743 56.048 0.040 0.000 0.308 31 H CB 0.108 29.887 29.762 0.028 0.000 1.447 31 H HN -0.100 nan 8.280 nan 0.000 0.529 32 L N 1.623 122.546 121.223 -0.500 0.000 2.468 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.225 32 L C 0.755 177.638 176.870 0.022 0.000 1.139 32 L CA 1.394 56.023 54.840 -0.352 0.000 0.792 32 L CB -2.724 39.147 42.059 -0.313 0.000 0.916 32 L HN 0.453 nan 8.230 nan 0.000 0.446 33 N N -0.091 118.660 118.700 0.085 0.000 2.236 33 N HA -0.050 4.690 4.740 -0.000 0.000 0.238 33 N C 0.501 176.179 175.510 0.279 0.000 1.244 33 N CA 0.965 54.108 53.050 0.155 0.000 0.848 33 N CB 0.398 38.948 38.487 0.105 0.000 1.094 33 N HN 0.547 nan 8.380 nan 0.000 0.448 34 W N 1.802 123.088 121.300 -0.024 0.000 4.947 34 W HA 0.059 4.719 4.660 0.000 0.000 0.153 34 W C -1.212 175.298 176.519 -0.016 0.000 3.226 34 W CA -0.316 57.016 57.345 -0.020 0.000 1.619 34 W CB 0.182 29.623 29.460 -0.032 0.000 1.299 34 W HN 0.510 nan 8.180 nan 0.000 0.933 35 Q N 2.919 122.024 119.800 -1.159 0.000 2.700 35 Q HA 0.421 4.761 4.340 -0.000 0.000 0.249 35 Q C -1.295 174.241 176.000 -0.773 0.000 1.033 35 Q CA -0.340 54.681 55.803 -1.302 0.000 0.804 35 Q CB 0.602 28.118 28.738 -2.037 0.000 1.164 35 Q HN 0.168 nan 8.270 nan 0.000 0.500 36 K N 1.011 121.195 120.400 -0.361 0.000 2.378 36 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 36 K C -0.235 176.272 176.600 -0.155 0.000 0.931 36 K CA -0.858 55.316 56.287 -0.189 0.000 0.794 36 K CB 1.772 34.225 32.500 -0.078 0.000 1.181 36 K HN 0.561 nan 8.250 nan 0.000 0.425 37 S N 0.663 116.290 115.700 -0.122 0.000 2.527 37 S HA -0.115 4.355 4.470 -0.000 0.000 0.274 37 S C 1.395 175.950 174.600 -0.075 0.000 1.349 37 S CA 0.180 58.323 58.200 -0.094 0.000 1.011 37 S CB 0.263 63.422 63.200 -0.067 0.000 0.837 37 S HN 0.860 nan 8.310 nan 0.000 0.524 38 G N 0.971 109.733 108.800 -0.063 0.000 2.418 38 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 38 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 38 G C 1.231 176.108 174.900 -0.037 0.000 1.158 38 G CA 0.956 46.028 45.100 -0.048 0.000 0.771 38 G HN 0.854 nan 8.290 nan 0.000 0.545 39 K N 0.213 120.592 120.400 -0.036 0.000 2.044 39 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 39 K C 2.257 178.842 176.600 -0.026 0.000 1.049 39 K CA 1.578 57.849 56.287 -0.028 0.000 0.927 39 K CB -0.202 32.282 32.500 -0.027 0.000 0.713 39 K HN 0.196 nan 8.250 nan 0.000 0.443 40 E N 1.088 121.269 120.200 -0.031 0.000 2.041 40 E HA -0.262 4.088 4.350 -0.000 0.000 0.227 40 E C 2.066 178.656 176.600 -0.017 0.000 1.039 40 E CA 2.213 58.598 56.400 -0.025 0.000 0.904 40 E CB -0.543 29.136 29.700 -0.035 0.000 0.808 40 E HN 0.599 nan 8.360 nan 0.000 0.510 41 I N -0.944 119.616 120.570 -0.018 0.000 2.226 41 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 41 I C 2.575 178.686 176.117 -0.010 0.000 1.100 41 I CA 1.504 62.799 61.300 -0.008 0.000 1.374 41 I CB -0.480 37.517 38.000 -0.005 0.000 1.057 41 I HN 0.002 nan 8.210 nan 0.000 0.413 42 R N 1.636 122.127 120.500 -0.016 0.000 2.249 42 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 42 R C 0.973 177.263 176.300 -0.016 0.000 1.121 42 R CA 1.149 57.240 56.100 -0.015 0.000 0.997 42 R CB -0.265 30.024 30.300 -0.018 0.000 0.867 42 R HN 0.598 nan 8.270 nan 0.000 0.465 43 Q N 0.860 120.650 119.800 -0.016 0.000 3.135 43 Q HA 0.106 4.446 4.340 -0.000 0.000 0.344 43 Q C -1.072 174.918 176.000 -0.017 0.000 1.321 43 Q CA -0.026 55.766 55.803 -0.017 0.000 1.050 43 Q CB 0.469 29.197 28.738 -0.016 0.000 1.498 43 Q HN -0.134 nan 8.270 nan 0.000 0.503 44 K N 0.092 120.481 120.400 -0.018 0.000 2.827 44 K HA 0.390 4.710 4.320 -0.000 0.000 0.186 44 K C -0.591 175.994 176.600 -0.026 0.000 1.093 44 K CA -0.201 56.075 56.287 -0.019 0.000 0.993 44 K CB 1.460 33.955 32.500 -0.009 0.000 1.199 44 K HN 0.360 nan 8.250 nan 0.000 0.598 45 G N 0.605 109.382 108.800 -0.039 0.000 2.644 45 G HA2 0.482 4.442 3.960 -0.000 0.000 0.307 45 G HA3 0.482 4.442 3.960 -0.000 0.000 0.307 45 G C -0.475 174.382 174.900 -0.072 0.000 1.250 45 G CA -0.874 44.196 45.100 -0.051 0.000 0.996 45 G HN 0.364 nan 8.290 nan 0.000 0.489 46 R N -0.527 119.918 120.500 -0.093 0.000 2.971 46 R HA 0.361 4.701 4.340 -0.000 0.000 0.278 46 R C 0.224 176.410 176.300 -0.190 0.000 1.022 46 R CA 0.668 56.691 56.100 -0.129 0.000 1.187 46 R CB 0.176 30.387 30.300 -0.149 0.000 1.126 46 R HN 0.733 nan 8.270 nan 0.000 0.510 47 K N -1.054 119.203 120.400 -0.238 0.000 2.617 47 K HA 0.371 4.691 4.320 -0.000 0.000 0.293 47 K C -1.591 174.816 176.600 -0.321 0.000 1.034 47 K CA -0.817 55.294 56.287 -0.292 0.000 0.884 47 K CB 0.695 33.124 32.500 -0.117 0.000 1.541 47 K HN 0.161 nan 8.250 nan 0.000 0.409 48 F N 1.358 121.305 119.950 -0.004 0.000 2.404 48 F HA 0.383 4.910 4.527 -0.000 0.000 0.354 48 F C -0.161 175.634 175.800 -0.008 0.000 1.122 48 F CA -0.925 57.071 58.000 -0.007 0.000 1.080 48 F CB 1.695 40.691 39.000 -0.007 0.000 1.131 48 F HN 0.292 nan 8.300 nan 0.000 0.471 49 V N 4.528 124.572 119.914 0.217 0.000 2.785 49 V HA 0.551 4.671 4.120 -0.000 0.000 0.300 49 V C -0.428 175.721 176.094 0.091 0.000 1.062 49 V CA -0.724 61.640 62.300 0.107 0.000 1.029 49 V CB 1.562 33.425 31.823 0.066 0.000 1.024 49 V HN 0.549 nan 8.190 nan 0.000 0.477 50 L N 2.901 124.152 121.223 0.047 0.000 2.445 50 L HA 0.817 5.157 4.340 -0.000 0.000 0.262 50 L C 0.450 177.320 176.870 -0.001 0.000 0.974 50 L CA 0.266 55.114 54.840 0.013 0.000 0.822 50 L CB 1.447 43.511 42.059 0.007 0.000 1.339 50 L HN 1.256 nan 8.230 nan 0.000 0.409 51 A N 2.857 125.668 122.820 -0.015 0.000 3.132 51 A HA -0.297 4.023 4.320 -0.000 0.000 0.266 51 A C 1.273 178.851 177.584 -0.011 0.000 1.216 51 A CA 2.098 54.126 52.037 -0.015 0.000 0.985 51 A CB -1.880 17.113 19.000 -0.012 0.000 1.102 51 A HN 0.776 nan 8.150 nan 0.000 0.833 52 K N -1.417 118.978 120.400 -0.008 0.000 2.462 52 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 52 K C -1.076 175.517 176.600 -0.012 0.000 1.268 52 K CA 0.309 56.591 56.287 -0.009 0.000 0.933 52 K CB 0.330 32.829 32.500 -0.003 0.000 1.162 52 K HN 0.437 nan 8.250 nan 0.000 0.527 53 P HA -0.120 nan 4.420 nan 0.000 0.221 53 P C 0.324 177.612 177.300 -0.021 0.000 1.150 53 P CA 1.073 64.167 63.100 -0.009 0.000 0.800 53 P CB 0.247 31.948 31.700 0.002 0.000 0.787 54 E N 0.017 120.202 120.200 -0.024 0.000 2.284 54 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 54 E C 1.943 178.527 176.600 -0.025 0.000 1.008 54 E CA 1.353 57.736 56.400 -0.028 0.000 0.829 54 E CB -0.260 29.425 29.700 -0.026 0.000 0.744 54 E HN 0.305 nan 8.360 nan 0.000 0.491 55 A N 0.865 123.671 122.820 -0.024 0.000 1.881 55 A HA -0.067 4.253 4.320 -0.000 0.000 0.210 55 A C 1.972 179.536 177.584 -0.033 0.000 1.239 55 A CA 0.579 52.601 52.037 -0.026 0.000 0.629 55 A CB -0.233 18.751 19.000 -0.026 0.000 0.906 55 A HN 0.027 nan 8.150 nan 0.000 0.460 56 E N 0.476 120.655 120.200 -0.035 0.000 2.108 56 E HA -0.232 4.118 4.350 -0.000 0.000 0.203 56 E C 2.167 178.748 176.600 -0.031 0.000 1.022 56 E CA 1.900 58.276 56.400 -0.041 0.000 0.823 56 E CB -0.224 29.460 29.700 -0.025 0.000 0.744 56 E HN 0.555 nan 8.360 nan 0.000 0.456 57 R N -0.433 120.052 120.500 -0.025 0.000 2.062 57 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 57 R C 2.363 178.651 176.300 -0.021 0.000 1.136 57 R CA 1.186 57.271 56.100 -0.025 0.000 0.948 57 R CB -0.421 29.855 30.300 -0.039 0.000 0.845 57 R HN 0.225 nan 8.270 nan 0.000 0.430 58 I N 1.706 122.263 120.570 -0.022 0.000 2.367 58 I HA -0.310 3.860 4.170 -0.000 0.000 0.256 58 I C 1.905 178.026 176.117 0.006 0.000 1.132 58 I CA 1.567 62.861 61.300 -0.011 0.000 1.397 58 I CB -0.524 37.470 38.000 -0.011 0.000 1.074 58 I HN 0.205 nan 8.210 nan 0.000 0.435 59 K N 0.198 120.599 120.400 0.001 0.000 2.486 59 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 59 K C 0.661 177.295 176.600 0.057 0.000 1.033 59 K CA 0.394 56.694 56.287 0.021 0.000 1.004 59 K CB 0.197 32.673 32.500 -0.039 0.000 0.798 59 K HN 0.304 nan 8.250 nan 0.000 0.495 60 L N 2.203 123.451 121.223 0.042 0.000 2.839 60 L HA 0.177 4.517 4.340 -0.000 0.000 0.259 60 L C 0.997 177.908 176.870 0.067 0.000 1.369 60 L CA -0.308 54.568 54.840 0.060 0.000 0.845 60 L CB 0.335 42.422 42.059 0.047 0.000 1.181 60 L HN -0.005 nan 8.230 nan 0.000 0.529 61 L N -1.462 119.807 121.223 0.077 0.000 1.886 61 L HA -0.136 4.204 4.340 -0.000 0.000 0.226 61 L C 2.051 179.041 176.870 0.201 0.000 1.091 61 L CA 1.189 56.093 54.840 0.106 0.000 0.799 61 L CB -0.843 41.269 42.059 0.089 0.000 0.889 61 L HN 0.191 nan 8.230 nan 0.000 0.429 62 L N 0.462 121.779 121.223 0.156 0.000 2.051 62 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 62 L C 0.132 177.094 176.870 0.154 0.000 1.076 62 L CA 1.380 56.302 54.840 0.137 0.000 0.758 62 L CB -2.452 39.642 42.059 0.058 0.000 0.890 62 L HN 0.432 nan 8.230 nan 0.000 0.433 63 P HA -0.231 nan 4.420 nan 0.000 0.220 63 P C 0.161 177.587 177.300 0.209 0.000 1.144 63 P CA 0.989 64.163 63.100 0.123 0.000 0.800 63 P CB -0.037 31.719 31.700 0.092 0.000 0.772 64 Y N -0.933 119.377 120.300 0.016 0.000 2.537 64 Y HA -0.044 4.506 4.550 -0.000 0.000 0.382 64 Y C 0.981 176.890 175.900 0.016 0.000 1.683 64 Y CA 1.472 59.580 58.100 0.014 0.000 1.418 64 Y CB -1.443 37.024 38.460 0.011 0.000 2.033 64 Y HN 0.449 nan 8.280 nan 0.000 0.268 65 E N 0.000 120.250 120.200 0.084 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440