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 2wrj_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 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 3.030 123.434 120.400 0.006 0.000 6.236 3 K HA -0.133 4.187 4.320 -0.000 0.000 0.607 3 K C -0.306 176.299 176.600 0.008 0.000 1.570 3 K CA 0.402 56.694 56.287 0.008 0.000 1.551 3 K CB -0.639 31.864 32.500 0.005 0.000 1.812 3 K HN 0.547 nan 8.250 nan 0.000 0.338 4 M N 3.213 122.821 119.600 0.013 0.000 2.245 4 M HA 0.019 4.499 4.480 -0.000 0.000 0.312 4 M C 0.561 176.867 176.300 0.010 0.000 1.070 4 M CA 0.896 56.202 55.300 0.011 0.000 1.162 4 M CB 0.358 32.970 32.600 0.019 0.000 1.448 4 M HN 0.306 nan 8.290 nan 0.000 0.446 5 K N 0.736 121.136 120.400 0.000 0.000 2.164 5 K HA 0.369 4.689 4.320 -0.000 0.000 0.258 5 K C -0.128 176.472 176.600 0.000 0.000 0.951 5 K CA -0.681 55.603 56.287 -0.006 0.000 0.844 5 K CB 1.592 34.076 32.500 -0.026 0.000 1.099 5 K HN 0.719 nan 8.250 nan 0.000 0.435 6 T N -1.062 113.500 114.554 0.014 0.000 2.882 6 T HA 0.042 4.392 4.350 -0.000 0.000 0.287 6 T C 0.125 174.846 174.700 0.036 0.000 1.014 6 T CA -0.525 61.599 62.100 0.041 0.000 1.049 6 T CB 0.706 69.606 68.868 0.053 0.000 1.001 6 T HN 0.457 nan 8.240 nan 0.000 0.525 7 H N 3.043 122.119 119.070 0.009 0.000 3.004 7 H HA 0.253 4.809 4.556 -0.000 0.000 0.267 7 H C 0.957 176.289 175.328 0.007 0.000 1.165 7 H CA -0.531 55.520 56.048 0.006 0.000 1.450 7 H CB 0.853 30.617 29.762 0.003 0.000 1.488 7 H HN 0.613 nan 8.280 nan 0.000 0.478 8 K N 3.299 123.788 120.400 0.149 0.000 2.002 8 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 8 K C 2.131 178.858 176.600 0.211 0.000 1.048 8 K CA 1.161 57.529 56.287 0.136 0.000 0.930 8 K CB -0.706 31.824 32.500 0.049 0.000 0.714 8 K HN 0.744 nan 8.250 nan 0.000 0.438 9 G N 1.299 110.308 108.800 0.350 0.000 2.505 9 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 9 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 9 G C 1.721 176.654 174.900 0.056 0.000 1.145 9 G CA 1.666 46.890 45.100 0.207 0.000 0.761 9 G HN 0.417 nan 8.290 nan 0.000 0.571 10 A N 0.657 123.467 122.820 -0.016 0.000 1.855 10 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 10 A C 2.220 179.802 177.584 -0.004 0.000 1.191 10 A CA 2.108 54.072 52.037 -0.121 0.000 0.613 10 A CB -0.547 18.334 19.000 -0.198 0.000 0.829 10 A HN 0.377 nan 8.150 nan 0.000 0.442 11 K N 0.156 120.590 120.400 0.058 0.000 2.089 11 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 11 K C 1.633 178.254 176.600 0.034 0.000 1.048 11 K CA 2.027 58.343 56.287 0.049 0.000 0.926 11 K CB -0.210 32.328 32.500 0.064 0.000 0.714 11 K HN 0.443 nan 8.250 nan 0.000 0.448 12 K N 0.020 120.443 120.400 0.038 0.000 2.555 12 K HA -0.078 4.242 4.320 -0.000 0.000 0.193 12 K C 1.053 177.662 176.600 0.016 0.000 1.032 12 K CA 0.835 57.139 56.287 0.028 0.000 1.004 12 K CB 0.131 32.650 32.500 0.033 0.000 0.804 12 K HN 0.340 nan 8.250 nan 0.000 0.496 13 R N -0.705 119.799 120.500 0.006 0.000 2.544 13 R HA 0.209 4.549 4.340 -0.000 0.000 0.426 13 R C -0.700 175.599 176.300 -0.001 0.000 0.943 13 R CA -0.334 55.766 56.100 0.001 0.000 1.162 13 R CB 0.681 30.977 30.300 -0.006 0.000 1.588 13 R HN -0.039 nan 8.270 nan 0.000 0.563 14 V N 0.746 120.660 119.914 0.002 0.000 2.789 14 V HA 0.383 4.503 4.120 -0.000 0.000 0.300 14 V C -1.766 174.333 176.094 0.009 0.000 1.184 14 V CA -0.715 61.587 62.300 0.003 0.000 0.930 14 V CB 2.193 34.010 31.823 -0.010 0.000 1.041 14 V HN 0.321 nan 8.190 nan 0.000 0.430 15 K N 5.957 126.367 120.400 0.016 0.000 2.138 15 K HA 0.650 4.970 4.320 -0.000 0.000 0.263 15 K C -0.874 175.736 176.600 0.016 0.000 0.965 15 K CA -0.770 55.528 56.287 0.019 0.000 0.868 15 K CB 1.830 34.344 32.500 0.024 0.000 1.083 15 K HN 0.825 nan 8.250 nan 0.000 0.443 16 I N 3.803 124.380 120.570 0.011 0.000 2.359 16 I HA 0.240 4.410 4.170 -0.000 0.000 0.294 16 I C 0.127 176.249 176.117 0.009 0.000 0.987 16 I CA -0.232 61.068 61.300 -0.001 0.000 1.225 16 I CB 1.484 39.472 38.000 -0.020 0.000 1.366 16 I HN 0.850 nan 8.210 nan 0.000 0.466 17 T N 3.601 118.162 114.554 0.010 0.000 2.814 17 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 17 T C 1.280 175.987 174.700 0.012 0.000 0.998 17 T CA -0.010 62.103 62.100 0.022 0.000 0.935 17 T CB 1.224 70.117 68.868 0.041 0.000 1.167 17 T HN 0.702 nan 8.240 nan 0.000 0.545 18 A N 0.833 123.666 122.820 0.021 0.000 1.851 18 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 18 A C 2.561 180.149 177.584 0.006 0.000 1.195 18 A CA 2.178 54.226 52.037 0.019 0.000 0.622 18 A CB -1.653 17.361 19.000 0.024 0.000 0.831 18 A HN 0.824 nan 8.150 nan 0.000 0.444 19 S N -1.554 114.148 115.700 0.003 0.000 2.469 19 S HA 0.220 4.690 4.470 -0.000 0.000 0.238 19 S C 1.481 176.056 174.600 -0.041 0.000 0.998 19 S CA 1.336 59.527 58.200 -0.014 0.000 0.957 19 S CB -0.242 62.951 63.200 -0.012 0.000 0.764 19 S HN 1.816 nan 8.310 nan 0.000 0.514 20 G N 0.993 109.765 108.800 -0.047 0.000 2.163 20 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.213 20 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.213 20 G C -0.198 174.642 174.900 -0.100 0.000 0.991 20 G CA -0.395 44.661 45.100 -0.073 0.000 0.653 20 G HN 0.472 nan 8.290 nan 0.000 0.518 21 K N 0.489 120.824 120.400 -0.109 0.000 2.270 21 K HA 0.541 4.861 4.320 -0.000 0.000 0.276 21 K C 0.373 176.914 176.600 -0.099 0.000 1.023 21 K CA -0.543 55.636 56.287 -0.180 0.000 0.955 21 K CB 2.139 34.488 32.500 -0.251 0.000 0.975 21 K HN 0.026 nan 8.250 nan 0.000 0.471 22 V N 3.517 123.367 119.914 -0.105 0.000 2.509 22 V HA 0.200 4.320 4.120 -0.000 0.000 0.284 22 V C -0.081 176.024 176.094 0.019 0.000 1.047 22 V CA -0.631 61.644 62.300 -0.041 0.000 0.952 22 V CB 1.400 33.193 31.823 -0.049 0.000 0.988 22 V HN 0.452 nan 8.190 nan 0.000 0.469 23 V N 3.566 123.505 119.914 0.043 0.000 2.735 23 V HA 0.982 5.102 4.120 -0.000 0.000 0.310 23 V C 0.164 176.288 176.094 0.051 0.000 1.061 23 V CA -0.246 62.102 62.300 0.080 0.000 0.913 23 V CB 1.529 33.406 31.823 0.090 0.000 1.005 23 V HN 1.092 nan 8.190 nan 0.000 0.428 24 A N 3.707 126.560 122.820 0.054 0.000 2.535 24 A HA 0.936 5.256 4.320 -0.000 0.000 0.296 24 A C -0.500 177.102 177.584 0.030 0.000 1.248 24 A CA -0.731 51.326 52.037 0.033 0.000 0.686 24 A CB 1.550 20.565 19.000 0.024 0.000 1.315 24 A HN 0.570 nan 8.150 nan 0.000 0.460 25 M N -0.151 119.462 119.600 0.021 0.000 2.219 25 M HA 0.479 4.959 4.480 -0.000 0.000 0.203 25 M C -0.213 176.097 176.300 0.017 0.000 1.009 25 M CA 0.285 55.595 55.300 0.017 0.000 1.681 25 M CB -0.469 32.140 32.600 0.015 0.000 1.077 25 M HN 0.484 nan 8.290 nan 0.000 0.827 26 K N 1.337 121.746 120.400 0.015 0.000 2.471 26 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 26 K C -0.920 175.693 176.600 0.021 0.000 0.938 26 K CA -0.238 56.058 56.287 0.015 0.000 0.796 26 K CB 1.441 33.947 32.500 0.010 0.000 1.161 26 K HN 0.821 nan 8.250 nan 0.000 0.425 27 T N -1.584 112.984 114.554 0.022 0.000 2.856 27 T HA 0.386 4.736 4.350 -0.000 0.000 0.306 27 T C 0.768 175.491 174.700 0.038 0.000 1.062 27 T CA 0.320 62.438 62.100 0.029 0.000 1.083 27 T CB 0.719 69.603 68.868 0.027 0.000 0.984 27 T HN 0.758 nan 8.240 nan 0.000 0.542 28 G N 1.292 110.125 108.800 0.054 0.000 2.462 28 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.283 28 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.283 28 G C 0.026 174.970 174.900 0.073 0.000 1.043 28 G CA 0.414 45.558 45.100 0.073 0.000 1.300 28 G HN 1.086 nan 8.290 nan 0.000 0.518 29 K N -0.528 119.927 120.400 0.092 0.000 2.570 29 K HA 0.132 4.452 4.320 -0.000 0.000 0.201 29 K C 1.839 178.504 176.600 0.109 0.000 1.730 29 K CA -0.472 55.863 56.287 0.081 0.000 1.034 29 K CB 0.033 32.562 32.500 0.049 0.000 1.471 29 K HN 0.131 nan 8.250 nan 0.000 0.608 30 R N 1.169 121.747 120.500 0.129 0.000 2.357 30 R HA -0.054 4.286 4.340 -0.000 0.000 0.202 30 R C 0.509 176.939 176.300 0.215 0.000 1.047 30 R CA 1.408 57.577 56.100 0.115 0.000 1.034 30 R CB -0.194 30.126 30.300 0.034 0.000 0.875 30 R HN 0.581 nan 8.270 nan 0.000 0.473 31 H N -4.469 114.625 119.070 0.040 0.000 2.100 31 H HA -0.022 4.534 4.556 -0.000 0.000 0.144 31 H C 1.033 176.406 175.328 0.075 0.000 1.025 31 H CA -0.384 55.694 56.048 0.050 0.000 0.568 31 H CB -0.639 29.144 29.762 0.035 0.000 0.881 31 H HN -0.100 nan 8.280 nan 0.000 0.374 32 L N 1.953 123.134 121.223 -0.070 0.000 1.971 32 L HA -0.121 4.218 4.340 -0.000 0.000 0.215 32 L C 1.065 177.965 176.870 0.051 0.000 1.072 32 L CA 1.767 56.537 54.840 -0.115 0.000 0.758 32 L CB -1.365 40.702 42.059 0.014 0.000 0.889 32 L HN 0.329 nan 8.230 nan 0.000 0.433 33 N N -0.909 117.846 118.700 0.091 0.000 2.097 33 N HA -0.220 4.520 4.740 -0.000 0.000 0.234 33 N C 0.659 176.335 175.510 0.278 0.000 1.257 33 N CA 1.559 54.681 53.050 0.120 0.000 0.861 33 N CB 0.051 38.583 38.487 0.074 0.000 1.063 33 N HN 0.649 nan 8.380 nan 0.000 0.461 34 W N -0.717 120.568 121.300 -0.025 0.000 0.498 34 W HA -0.073 4.587 4.660 0.000 0.000 0.133 34 W C -1.206 175.301 176.519 -0.019 0.000 0.584 34 W CA -0.041 57.292 57.345 -0.021 0.000 0.130 34 W CB -0.487 28.954 29.460 -0.030 0.000 0.610 34 W HN 0.596 nan 8.180 nan 0.000 0.297 35 Q N 2.189 121.471 119.800 -0.863 0.000 4.095 35 Q HA 0.221 4.561 4.340 -0.000 0.000 0.145 35 Q C -1.623 174.033 176.000 -0.572 0.000 0.849 35 Q CA -0.161 55.036 55.803 -1.010 0.000 0.832 35 Q CB 0.093 27.789 28.738 -1.737 0.000 1.511 35 Q HN 0.268 nan 8.270 nan 0.000 0.477 36 K N 1.735 121.961 120.400 -0.290 0.000 2.640 36 K HA 0.289 4.609 4.320 -0.000 0.000 0.245 36 K C -0.136 176.387 176.600 -0.129 0.000 0.962 36 K CA -0.460 55.733 56.287 -0.157 0.000 0.896 36 K CB 1.714 34.171 32.500 -0.073 0.000 1.147 36 K HN 0.593 nan 8.250 nan 0.000 0.445 37 S N 0.788 116.415 115.700 -0.122 0.000 2.536 37 S HA -0.123 4.347 4.470 -0.000 0.000 0.290 37 S C 1.551 176.111 174.600 -0.068 0.000 1.302 37 S CA 0.279 58.423 58.200 -0.093 0.000 1.037 37 S CB 0.529 63.685 63.200 -0.073 0.000 0.804 37 S HN 0.805 nan 8.310 nan 0.000 0.506 38 G N 2.027 110.792 108.800 -0.058 0.000 2.599 38 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.219 38 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.219 38 G C 1.194 176.073 174.900 -0.035 0.000 1.193 38 G CA 1.309 46.383 45.100 -0.043 0.000 0.778 38 G HN 0.909 nan 8.290 nan 0.000 0.589 39 K N 0.189 120.569 120.400 -0.034 0.000 2.117 39 K HA -0.256 4.064 4.320 -0.000 0.000 0.215 39 K C 2.303 178.888 176.600 -0.025 0.000 1.053 39 K CA 2.026 58.296 56.287 -0.029 0.000 0.935 39 K CB -0.213 32.269 32.500 -0.029 0.000 0.719 39 K HN 0.457 nan 8.250 nan 0.000 0.460 40 E N 0.579 120.761 120.200 -0.029 0.000 1.984 40 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 40 E C 2.137 178.728 176.600 -0.015 0.000 0.998 40 E CA 1.677 58.064 56.400 -0.022 0.000 0.865 40 E CB -0.488 29.196 29.700 -0.027 0.000 0.806 40 E HN 0.581 nan 8.360 nan 0.000 0.504 41 I N -0.153 120.408 120.570 -0.016 0.000 2.300 41 I HA -0.333 3.837 4.170 -0.000 0.000 0.252 41 I C 2.676 178.789 176.117 -0.007 0.000 1.119 41 I CA 1.765 63.061 61.300 -0.006 0.000 1.384 41 I CB -0.338 37.658 38.000 -0.007 0.000 1.062 41 I HN 0.062 nan 8.210 nan 0.000 0.426 42 R N 1.505 121.997 120.500 -0.013 0.000 2.064 42 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 42 R C 1.787 178.080 176.300 -0.012 0.000 1.144 42 R CA 1.690 57.783 56.100 -0.013 0.000 0.932 42 R CB -0.485 29.805 30.300 -0.017 0.000 0.833 42 R HN 0.519 nan 8.270 nan 0.000 0.429 43 Q N 0.901 120.692 119.800 -0.014 0.000 2.088 43 Q HA -0.063 4.277 4.340 -0.000 0.000 0.155 43 Q C -0.650 175.344 176.000 -0.011 0.000 0.759 43 Q CA 0.589 56.383 55.803 -0.016 0.000 1.051 43 Q CB 0.066 28.793 28.738 -0.018 0.000 1.253 43 Q HN 0.007 nan 8.270 nan 0.000 0.397 44 K N 0.064 120.460 120.400 -0.007 0.000 2.533 44 K HA 0.259 4.579 4.320 -0.000 0.000 0.207 44 K C 0.084 176.683 176.600 -0.002 0.000 1.052 44 K CA -0.212 56.075 56.287 -0.001 0.000 1.030 44 K CB 0.953 33.457 32.500 0.006 0.000 1.522 44 K HN 0.257 nan 8.250 nan 0.000 0.543 45 G N 0.500 109.295 108.800 -0.007 0.000 3.374 45 G HA2 0.357 4.317 3.960 -0.000 0.000 0.200 45 G HA3 0.357 4.317 3.960 -0.000 0.000 0.200 45 G C -0.427 174.470 174.900 -0.004 0.000 1.801 45 G CA -0.217 44.879 45.100 -0.008 0.000 0.842 45 G HN 0.342 nan 8.290 nan 0.000 0.688 46 R N -0.583 119.911 120.500 -0.010 0.000 2.939 46 R HA 0.622 4.962 4.340 -0.000 0.000 0.254 46 R C -0.703 175.592 176.300 -0.007 0.000 1.123 46 R CA -0.627 55.474 56.100 0.002 0.000 1.020 46 R CB 2.083 32.390 30.300 0.010 0.000 1.206 46 R HN 0.647 nan 8.270 nan 0.000 0.491 47 K N -0.437 119.979 120.400 0.026 0.000 2.533 47 K HA 0.323 4.643 4.320 -0.000 0.000 0.284 47 K C -0.727 175.984 176.600 0.184 0.000 1.025 47 K CA -0.884 55.424 56.287 0.035 0.000 0.900 47 K CB 1.084 33.603 32.500 0.031 0.000 1.519 47 K HN 0.261 nan 8.250 nan 0.000 0.432 48 F N 0.335 120.281 119.950 -0.006 0.000 2.220 48 F HA 0.391 4.918 4.527 -0.000 0.000 0.203 48 F C 0.254 176.048 175.800 -0.010 0.000 0.733 48 F CA -0.114 57.881 58.000 -0.008 0.000 1.109 48 F CB 1.096 40.092 39.000 -0.007 0.000 2.166 48 F HN 0.395 nan 8.300 nan 0.000 0.659 49 V N 0.180 120.205 119.914 0.185 0.000 2.841 49 V HA 0.138 4.258 4.120 -0.000 0.000 0.238 49 V C -1.671 174.407 176.094 -0.028 0.000 1.914 49 V CA -1.184 61.150 62.300 0.058 0.000 0.761 49 V CB -0.686 31.155 31.823 0.030 0.000 1.223 49 V HN 0.482 nan 8.190 nan 0.000 0.570 50 L N 4.490 125.700 121.223 -0.021 0.000 2.331 50 L HA 1.072 5.412 4.340 -0.000 0.000 0.268 50 L C 1.422 178.268 176.870 -0.041 0.000 1.015 50 L CA 1.349 56.153 54.840 -0.060 0.000 0.807 50 L CB 1.657 43.684 42.059 -0.054 0.000 1.293 50 L HN 2.622 nan 8.230 nan 0.000 0.451 51 A N 1.337 124.127 122.820 -0.050 0.000 2.068 51 A HA -0.381 3.939 4.320 -0.000 0.000 0.231 51 A C 1.799 179.361 177.584 -0.036 0.000 0.430 51 A CA 2.056 54.071 52.037 -0.037 0.000 1.105 51 A CB -1.841 17.145 19.000 -0.024 0.000 1.437 51 A HN 0.725 nan 8.150 nan 0.000 0.706 52 K N 0.059 120.440 120.400 -0.032 0.000 2.217 52 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 52 K C -0.587 175.988 176.600 -0.041 0.000 1.051 52 K CA 1.402 57.670 56.287 -0.030 0.000 0.952 52 K CB -0.609 31.878 32.500 -0.022 0.000 0.736 52 K HN 0.710 nan 8.250 nan 0.000 0.453 53 P HA -0.131 nan 4.420 nan 0.000 0.217 53 P C 0.459 177.719 177.300 -0.066 0.000 1.151 53 P CA 1.278 64.340 63.100 -0.064 0.000 0.828 53 P CB 0.221 31.866 31.700 -0.091 0.000 0.788 54 E N 1.110 121.270 120.200 -0.066 0.000 2.023 54 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 54 E C 2.378 178.948 176.600 -0.050 0.000 1.003 54 E CA 1.400 57.763 56.400 -0.062 0.000 0.809 54 E CB -0.954 28.713 29.700 -0.054 0.000 0.755 54 E HN 0.151 nan 8.360 nan 0.000 0.449 55 A N 1.119 123.914 122.820 -0.041 0.000 2.032 55 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 55 A C 1.991 179.555 177.584 -0.034 0.000 1.165 55 A CA 1.823 53.841 52.037 -0.032 0.000 0.645 55 A CB -0.417 18.567 19.000 -0.027 0.000 0.807 55 A HN 0.143 nan 8.150 nan 0.000 0.453 56 E N -0.125 120.049 120.200 -0.044 0.000 2.005 56 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 56 E C 2.088 178.663 176.600 -0.041 0.000 0.987 56 E CA 1.060 57.431 56.400 -0.047 0.000 0.814 56 E CB -0.244 29.425 29.700 -0.051 0.000 0.772 56 E HN 0.535 nan 8.360 nan 0.000 0.453 57 R N 0.375 120.842 120.500 -0.054 0.000 2.332 57 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 57 R C 1.140 177.407 176.300 -0.055 0.000 1.160 57 R CA 0.692 56.752 56.100 -0.067 0.000 1.020 57 R CB -0.421 29.820 30.300 -0.100 0.000 0.859 57 R HN 0.273 nan 8.270 nan 0.000 0.478 58 I N 0.532 121.080 120.570 -0.037 0.000 3.680 58 I HA -0.046 4.124 4.170 -0.000 0.000 0.306 58 I C 0.769 176.893 176.117 0.010 0.000 1.260 58 I CA 1.078 62.367 61.300 -0.019 0.000 1.201 58 I CB -0.446 37.545 38.000 -0.015 0.000 1.009 58 I HN 0.073 nan 8.210 nan 0.000 0.467 59 K N 0.023 120.435 120.400 0.020 0.000 2.521 59 K HA 0.359 4.679 4.320 -0.000 0.000 0.213 59 K C 0.725 177.364 176.600 0.065 0.000 1.223 59 K CA 0.077 56.404 56.287 0.066 0.000 1.013 59 K CB 0.952 33.519 32.500 0.111 0.000 1.017 59 K HN 0.108 nan 8.250 nan 0.000 0.591 60 L N 2.283 123.525 121.223 0.031 0.000 3.154 60 L HA 0.243 4.583 4.340 -0.000 0.000 0.266 60 L C 0.582 177.473 176.870 0.035 0.000 1.300 60 L CA -0.258 54.604 54.840 0.036 0.000 1.028 60 L CB -0.151 41.917 42.059 0.016 0.000 1.412 60 L HN 0.049 nan 8.230 nan 0.000 0.564 61 L N -1.336 119.914 121.223 0.046 0.000 1.925 61 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 61 L C 2.090 179.086 176.870 0.209 0.000 1.091 61 L CA 1.222 56.109 54.840 0.078 0.000 0.768 61 L CB -1.030 41.065 42.059 0.060 0.000 0.887 61 L HN 0.087 nan 8.230 nan 0.000 0.433 62 L N 0.626 121.935 121.223 0.143 0.000 2.270 62 L HA -0.139 4.201 4.340 -0.000 0.000 0.217 62 L C -0.146 176.801 176.870 0.127 0.000 1.107 62 L CA 1.102 56.016 54.840 0.123 0.000 0.772 62 L CB -1.758 40.339 42.059 0.063 0.000 0.902 62 L HN 0.505 nan 8.230 nan 0.000 0.439 63 P HA -0.031 nan 4.420 nan 0.000 0.252 63 P C -0.060 177.371 177.300 0.220 0.000 1.211 63 P CA 0.024 63.199 63.100 0.125 0.000 0.824 63 P CB 0.477 32.229 31.700 0.086 0.000 1.077 64 Y N -0.395 119.910 120.300 0.008 0.000 2.542 64 Y HA -0.004 4.546 4.550 -0.000 0.000 0.386 64 Y C 0.828 176.732 175.900 0.006 0.000 1.680 64 Y CA 1.410 59.513 58.100 0.005 0.000 1.417 64 Y CB -1.509 36.954 38.460 0.004 0.000 2.030 64 Y HN 0.422 nan 8.280 nan 0.000 0.270 65 E N 0.000 120.265 120.200 0.109 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