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 2bzy_1_B DATA FIRST_RESID 1 DATA SEQUENCE PVFAKAIQKR VPCAYDKTAL ALEVGDIVKV TRMNINGQWE GEVNGRKGLF DATA SEQUENCE PFTHVKIFDP QNP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.243 177.300 -0.096 0.000 1.155 1 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 1 P CB 0.000 31.626 31.700 -0.124 0.000 0.726 2 V N 1.385 121.177 119.914 -0.204 0.000 3.147 2 V HA 0.730 4.851 4.120 0.001 0.000 0.306 2 V C -1.610 174.324 176.094 -0.266 0.000 1.209 2 V CA -0.611 61.642 62.300 -0.078 0.000 1.023 2 V CB 2.271 34.080 31.823 -0.023 0.000 1.059 2 V HN 0.503 nan 8.190 nan 0.000 0.435 3 F N 2.241 122.191 119.950 0.001 0.000 2.522 3 F HA 0.926 5.454 4.527 0.001 0.000 0.324 3 F C 0.425 176.225 175.800 0.001 0.000 1.077 3 F CA -0.061 57.939 58.000 0.001 0.000 0.944 3 F CB 2.182 41.182 39.000 0.001 0.000 1.175 3 F HN 0.683 nan 8.300 nan 0.000 0.468 4 A N 2.221 125.143 122.820 0.169 0.000 2.593 4 A HA 0.710 5.030 4.320 0.001 0.000 0.290 4 A C -1.529 176.110 177.584 0.090 0.000 1.126 4 A CA -0.891 51.204 52.037 0.097 0.000 0.695 4 A CB 2.054 21.079 19.000 0.042 0.000 1.290 4 A HN 0.646 nan 8.150 nan 0.000 0.414 5 K N 0.510 120.945 120.400 0.059 0.000 2.164 5 K HA 0.672 4.992 4.320 0.001 0.000 0.258 5 K C -0.361 176.259 176.600 0.032 0.000 0.951 5 K CA -0.452 55.863 56.287 0.047 0.000 0.844 5 K CB 1.763 34.285 32.500 0.036 0.000 1.099 5 K HN 0.928 nan 8.250 nan 0.000 0.435 6 A N 5.053 127.890 122.820 0.028 0.000 2.347 6 A HA 0.210 4.531 4.320 0.001 0.000 0.287 6 A C 1.043 178.636 177.584 0.016 0.000 1.199 6 A CA -0.407 51.642 52.037 0.019 0.000 0.851 6 A CB -0.445 18.566 19.000 0.017 0.000 1.118 6 A HN 0.869 nan 8.150 nan 0.000 0.525 7 I N -0.376 120.202 120.570 0.013 0.000 3.035 7 I HA 0.161 4.331 4.170 0.001 0.000 0.271 7 I C 0.706 176.828 176.117 0.008 0.000 1.190 7 I CA 0.396 61.702 61.300 0.010 0.000 1.472 7 I CB 0.012 38.018 38.000 0.010 0.000 1.116 7 I HN 0.637 nan 8.210 nan 0.000 0.443 8 Q N 2.543 122.347 119.800 0.007 0.000 2.375 8 Q HA 0.331 4.671 4.340 0.001 0.000 0.271 8 Q C -0.715 175.288 176.000 0.006 0.000 1.074 8 Q CA -0.816 54.990 55.803 0.006 0.000 0.808 8 Q CB 2.585 31.326 28.738 0.005 0.000 1.327 8 Q HN 0.193 nan 8.270 nan 0.000 0.441 9 K N 1.987 122.389 120.400 0.005 0.000 2.319 9 K HA 0.128 4.448 4.320 0.001 0.000 0.265 9 K C -0.718 175.885 176.600 0.005 0.000 1.000 9 K CA -0.047 56.242 56.287 0.004 0.000 0.943 9 K CB 0.582 33.083 32.500 0.003 0.000 0.950 9 K HN 0.601 nan 8.250 nan 0.000 0.485 10 R N 2.015 122.518 120.500 0.005 0.000 2.531 10 R HA 0.250 4.590 4.340 0.001 0.000 0.293 10 R C -2.134 174.170 176.300 0.006 0.000 1.124 10 R CA -0.639 55.465 56.100 0.006 0.000 0.945 10 R CB 1.027 31.330 30.300 0.005 0.000 1.195 10 R HN 0.279 nan 8.270 nan 0.000 0.433 11 V N 6.258 126.177 119.914 0.007 0.000 2.439 11 V HA 0.460 4.580 4.120 0.001 0.000 0.282 11 V C -1.337 174.764 176.094 0.012 0.000 1.039 11 V CA -1.431 60.874 62.300 0.009 0.000 0.913 11 V CB 1.727 33.555 31.823 0.009 0.000 0.983 11 V HN 0.869 nan 8.190 nan 0.000 0.460 12 P HA 0.166 nan 4.420 nan 0.000 0.249 12 P C -0.343 176.966 177.300 0.016 0.000 1.593 12 P CA -0.032 63.075 63.100 0.012 0.000 0.896 12 P CB -0.071 31.634 31.700 0.008 0.000 1.581 13 C N 0.483 119.796 119.300 0.022 0.000 2.417 13 C HA 0.817 5.278 4.460 0.001 0.000 0.324 13 C C 0.492 175.510 174.990 0.047 0.000 1.240 13 C CA -0.551 58.487 59.018 0.033 0.000 1.632 13 C CB 1.445 29.206 27.740 0.034 0.000 2.241 13 C HN 0.380 nan 8.230 nan 0.000 0.499 14 A N 1.915 124.769 122.820 0.056 0.000 2.350 14 A HA 0.748 5.069 4.320 0.001 0.000 0.324 14 A C -1.479 176.181 177.584 0.126 0.000 1.118 14 A CA -0.337 51.744 52.037 0.074 0.000 0.783 14 A CB 0.816 19.840 19.000 0.040 0.000 1.236 14 A HN 0.872 nan 8.150 nan 0.000 0.457 15 Y N 1.471 121.771 120.300 0.000 0.000 2.342 15 Y HA 0.524 5.074 4.550 0.001 0.000 0.334 15 Y C -0.675 175.226 175.900 0.002 0.000 1.067 15 Y CA -0.923 57.178 58.100 0.001 0.000 1.128 15 Y CB 1.495 39.957 38.460 0.003 0.000 1.200 15 Y HN 0.621 nan 8.280 nan 0.000 0.464 16 D N 5.686 125.711 120.400 -0.626 0.000 2.460 16 D HA 0.148 4.788 4.640 0.001 0.000 0.232 16 D C 0.436 176.233 176.300 -0.838 0.000 1.079 16 D CA -0.450 53.241 54.000 -0.515 0.000 0.864 16 D CB 1.018 41.654 40.800 -0.273 0.000 1.048 16 D HN 0.804 nan 8.370 nan 0.000 0.523 17 K N 0.980 120.999 120.400 -0.636 0.000 2.209 17 K HA -0.152 4.168 4.320 0.001 0.000 0.204 17 K C 1.361 177.841 176.600 -0.199 0.000 1.048 17 K CA 1.454 57.510 56.287 -0.386 0.000 0.940 17 K CB -0.360 32.110 32.500 -0.050 0.000 0.729 17 K HN 0.335 nan 8.250 nan 0.000 0.451 18 T N -1.642 112.811 114.554 -0.169 0.000 3.067 18 T HA 0.239 4.589 4.350 0.001 0.000 0.257 18 T C 0.929 175.591 174.700 -0.063 0.000 1.105 18 T CA -0.026 62.025 62.100 -0.081 0.000 1.104 18 T CB 0.006 68.840 68.868 -0.056 0.000 0.925 18 T HN 0.287 nan 8.240 nan 0.000 0.498 19 A N 2.112 124.862 122.820 -0.118 0.000 2.409 19 A HA 0.597 4.917 4.320 0.001 0.000 0.267 19 A C 0.001 177.581 177.584 -0.006 0.000 1.127 19 A CA -0.678 51.324 52.037 -0.057 0.000 0.795 19 A CB -0.135 18.806 19.000 -0.099 0.000 1.061 19 A HN 0.558 nan 8.150 nan 0.000 0.502 20 L N 3.323 124.590 121.223 0.075 0.000 2.367 20 L HA 0.560 4.900 4.340 0.001 0.000 0.275 20 L C 0.573 177.454 176.870 0.017 0.000 1.129 20 L CA 0.309 55.190 54.840 0.069 0.000 0.839 20 L CB 0.701 42.840 42.059 0.134 0.000 1.133 20 L HN 0.785 nan 8.230 nan 0.000 0.453 21 A N 6.452 129.276 122.820 0.007 0.000 2.316 21 A HA 0.710 5.030 4.320 0.001 0.000 0.284 21 A C -0.818 176.743 177.584 -0.038 0.000 1.115 21 A CA -0.485 51.551 52.037 -0.002 0.000 0.812 21 A CB 0.296 19.313 19.000 0.030 0.000 1.064 21 A HN 0.764 nan 8.150 nan 0.000 0.489 22 L N 1.317 122.519 121.223 -0.035 0.000 2.422 22 L HA 0.500 4.840 4.340 0.001 0.000 0.264 22 L C -0.696 176.165 176.870 -0.016 0.000 0.984 22 L CA -0.799 54.010 54.840 -0.051 0.000 0.819 22 L CB 2.175 44.181 42.059 -0.089 0.000 1.330 22 L HN 0.580 nan 8.230 nan 0.000 0.410 23 E N 1.733 121.919 120.200 -0.023 0.000 2.183 23 E HA 0.323 4.674 4.350 0.001 0.000 0.271 23 E C -0.750 175.837 176.600 -0.022 0.000 0.919 23 E CA -0.791 55.600 56.400 -0.014 0.000 0.781 23 E CB 2.694 32.386 29.700 -0.014 0.000 1.140 23 E HN 0.181 nan 8.360 nan 0.000 0.402 24 V N 2.684 122.587 119.914 -0.019 0.000 2.539 24 V HA 0.165 4.286 4.120 0.001 0.000 0.300 24 V C 1.533 177.605 176.094 -0.036 0.000 1.019 24 V CA 2.047 64.331 62.300 -0.027 0.000 1.160 24 V CB 0.103 31.909 31.823 -0.029 0.000 0.901 24 V HN 1.024 nan 8.190 nan 0.000 0.481 25 G N 4.062 112.835 108.800 -0.045 0.000 2.254 25 G HA2 -0.187 3.773 3.960 0.001 0.000 0.225 25 G HA3 -0.187 3.773 3.960 0.001 0.000 0.225 25 G C -0.024 174.842 174.900 -0.056 0.000 1.003 25 G CA -0.050 45.014 45.100 -0.061 0.000 0.622 25 G HN 0.669 nan 8.290 nan 0.000 0.507 26 D N 1.382 121.757 120.400 -0.041 0.000 2.525 26 D HA 0.294 4.935 4.640 0.001 0.000 0.235 26 D C 0.897 177.186 176.300 -0.017 0.000 1.137 26 D CA 0.219 54.200 54.000 -0.032 0.000 0.868 26 D CB 0.521 41.297 40.800 -0.040 0.000 1.180 26 D HN 0.155 nan 8.370 nan 0.000 0.465 27 I N 3.055 123.633 120.570 0.014 0.000 2.352 27 I HA 0.101 4.272 4.170 0.001 0.000 0.290 27 I C 0.069 176.247 176.117 0.102 0.000 1.036 27 I CA -0.406 60.949 61.300 0.091 0.000 1.336 27 I CB 0.796 38.874 38.000 0.129 0.000 1.407 27 I HN -0.006 nan 8.210 nan 0.000 0.497 28 V N 7.287 127.287 119.914 0.144 0.000 2.417 28 V HA 0.301 4.422 4.120 0.001 0.000 0.291 28 V C 0.415 176.599 176.094 0.151 0.000 1.024 28 V CA -1.047 61.315 62.300 0.104 0.000 0.861 28 V CB 1.867 33.708 31.823 0.030 0.000 0.985 28 V HN 0.615 nan 8.190 nan 0.000 0.436 29 K N 4.563 125.034 120.400 0.118 0.000 2.184 29 K HA 0.359 4.680 4.320 0.001 0.000 0.259 29 K C -0.353 176.327 176.600 0.134 0.000 1.119 29 K CA -0.296 56.048 56.287 0.095 0.000 0.991 29 K CB 1.020 33.558 32.500 0.064 0.000 1.522 29 K HN 0.614 nan 8.250 nan 0.000 0.405 30 V N 3.938 123.954 119.914 0.171 0.000 2.529 30 V HA 0.017 4.138 4.120 0.001 0.000 0.292 30 V C 0.477 176.604 176.094 0.055 0.000 1.028 30 V CA 0.832 63.260 62.300 0.215 0.000 1.074 30 V CB 1.248 33.228 31.823 0.262 0.000 0.958 30 V HN 0.881 nan 8.190 nan 0.000 0.481 31 T N 7.054 121.647 114.554 0.066 0.000 3.023 31 T HA 0.369 4.719 4.350 0.001 0.000 0.249 31 T C 0.564 175.232 174.700 -0.053 0.000 1.050 31 T CA 0.373 62.477 62.100 0.006 0.000 1.088 31 T CB -0.035 68.862 68.868 0.048 0.000 0.946 31 T HN 0.765 nan 8.240 nan 0.000 0.480 32 R N -0.372 120.078 120.500 -0.083 0.000 2.692 32 R HA 0.611 4.951 4.340 0.001 0.000 0.269 32 R C -1.536 174.629 176.300 -0.225 0.000 1.030 32 R CA -0.551 55.471 56.100 -0.130 0.000 0.882 32 R CB 1.972 32.237 30.300 -0.058 0.000 1.250 32 R HN 0.136 nan 8.270 nan 0.000 0.465 33 M N 0.805 120.246 119.600 -0.265 0.000 2.667 33 M HA 0.387 4.867 4.480 0.001 0.000 0.286 33 M C -0.493 175.773 176.300 -0.057 0.000 1.270 33 M CA -0.883 54.216 55.300 -0.334 0.000 0.826 33 M CB 1.882 34.048 32.600 -0.724 0.000 1.743 33 M HN 0.604 nan 8.290 nan 0.000 0.460 34 N N 1.227 120.002 118.700 0.124 0.000 2.756 34 N HA -0.129 4.611 4.740 0.001 0.000 0.248 34 N C -1.088 174.471 175.510 0.082 0.000 1.062 34 N CA 0.596 53.714 53.050 0.113 0.000 0.696 34 N CB -1.391 37.114 38.487 0.030 0.000 0.946 34 N HN 0.596 nan 8.380 nan 0.000 0.548 35 I N 0.466 121.098 120.570 0.104 0.000 2.325 35 I HA 0.110 4.280 4.170 0.001 0.000 0.285 35 I C 0.521 176.668 176.117 0.050 0.000 1.128 35 I CA -0.283 61.047 61.300 0.051 0.000 1.261 35 I CB -0.231 37.787 38.000 0.030 0.000 1.529 35 I HN 0.109 nan 8.210 nan 0.000 0.557 36 N N 3.941 122.674 118.700 0.055 0.000 2.756 36 N HA -0.179 4.561 4.740 0.001 0.000 0.248 36 N C 0.974 176.519 175.510 0.058 0.000 1.062 36 N CA 0.932 54.009 53.050 0.046 0.000 0.696 36 N CB -0.756 37.741 38.487 0.017 0.000 0.946 36 N HN 1.008 nan 8.380 nan 0.000 0.548 37 G N -0.888 107.991 108.800 0.131 0.000 2.157 37 G HA2 -0.298 3.663 3.960 0.001 0.000 0.248 37 G HA3 -0.298 3.663 3.960 0.001 0.000 0.248 37 G C -0.099 174.864 174.900 0.105 0.000 0.979 37 G CA 0.688 45.899 45.100 0.185 0.000 0.650 37 G HN 0.529 nan 8.290 nan 0.000 0.529 38 Q N -1.618 118.242 119.800 0.099 0.000 2.496 38 Q HA 0.690 5.030 4.340 0.001 0.000 0.286 38 Q C -0.989 175.107 176.000 0.161 0.000 1.103 38 Q CA -0.939 54.842 55.803 -0.037 0.000 0.813 38 Q CB 1.713 30.380 28.738 -0.118 0.000 1.444 38 Q HN 0.187 nan 8.270 nan 0.000 0.443 39 W N 0.876 121.888 121.300 -0.480 0.000 2.781 39 W HA 0.390 5.050 4.660 0.001 0.000 0.345 39 W C -0.274 175.873 176.519 -0.620 0.000 1.085 39 W CA -0.768 56.283 57.345 -0.489 0.000 1.198 39 W CB 1.251 30.393 29.460 -0.529 0.000 1.423 39 W HN 0.585 nan 8.180 nan 0.000 0.532 40 E N 1.045 121.243 120.200 -0.003 0.000 2.191 40 E HA 0.688 5.039 4.350 0.001 0.000 0.278 40 E C -0.100 176.672 176.600 0.288 0.000 0.972 40 E CA -0.314 56.144 56.400 0.096 0.000 0.804 40 E CB 1.431 31.168 29.700 0.062 0.000 1.110 40 E HN 0.575 nan 8.360 nan 0.000 0.394 41 G N 2.558 111.639 108.800 0.467 0.000 2.663 41 G HA2 0.445 4.405 3.960 0.001 0.000 0.299 41 G HA3 0.445 4.405 3.960 0.001 0.000 0.299 41 G C -1.599 173.447 174.900 0.243 0.000 1.372 41 G CA -0.713 44.639 45.100 0.421 0.000 0.781 41 G HN 0.658 nan 8.290 nan 0.000 0.491 42 E N -2.011 118.280 120.200 0.152 0.000 2.390 42 E HA 0.649 5.000 4.350 0.001 0.000 0.277 42 E C -2.033 174.599 176.600 0.053 0.000 0.939 42 E CA -1.095 55.357 56.400 0.087 0.000 0.769 42 E CB 2.717 32.462 29.700 0.075 0.000 1.251 42 E HN 0.991 nan 8.360 nan 0.000 0.450 43 V N 3.148 123.081 119.914 0.031 0.000 2.733 43 V HA 0.428 4.548 4.120 0.001 0.000 0.306 43 V C -0.646 175.461 176.094 0.022 0.000 1.084 43 V CA -0.198 62.115 62.300 0.021 0.000 0.905 43 V CB 1.153 32.972 31.823 -0.007 0.000 1.010 43 V HN 0.971 nan 8.190 nan 0.000 0.424 44 N N 4.115 122.830 118.700 0.025 0.000 1.191 44 N HA -0.210 4.531 4.740 0.001 0.000 0.120 44 N C 1.019 176.544 175.510 0.025 0.000 0.826 44 N CA 1.736 54.800 53.050 0.023 0.000 0.876 44 N CB -1.311 37.186 38.487 0.017 0.000 1.050 44 N HN 1.181 nan 8.380 nan 0.000 0.603 45 G N 0.848 109.662 108.800 0.024 0.000 3.042 45 G HA2 0.087 4.047 3.960 0.001 0.000 0.212 45 G HA3 0.087 4.047 3.960 0.001 0.000 0.212 45 G C 0.402 175.320 174.900 0.030 0.000 1.166 45 G CA 0.408 45.524 45.100 0.026 0.000 0.767 45 G HN 0.643 nan 8.290 nan 0.000 0.546 46 R N 0.413 120.932 120.500 0.032 0.000 2.540 46 R HA 0.684 5.025 4.340 0.001 0.000 0.287 46 R C -0.760 175.568 176.300 0.047 0.000 0.980 46 R CA -0.744 55.379 56.100 0.039 0.000 0.966 46 R CB 1.189 31.511 30.300 0.037 0.000 1.106 46 R HN -0.084 nan 8.270 nan 0.000 0.480 47 K N 1.022 121.456 120.400 0.058 0.000 2.477 47 K HA 0.754 5.074 4.320 0.001 0.000 0.255 47 K C -0.561 176.092 176.600 0.089 0.000 0.952 47 K CA -0.928 55.407 56.287 0.080 0.000 0.826 47 K CB 2.464 35.008 32.500 0.074 0.000 1.331 47 K HN 0.915 nan 8.250 nan 0.000 0.437 48 G N 0.591 109.473 108.800 0.136 0.000 2.428 48 G HA2 0.369 4.329 3.960 0.001 0.000 0.304 48 G HA3 0.369 4.329 3.960 0.001 0.000 0.304 48 G C -1.608 173.422 174.900 0.217 0.000 1.303 48 G CA -1.028 44.151 45.100 0.132 0.000 0.825 48 G HN 0.337 nan 8.290 nan 0.000 0.484 49 L N 0.027 121.339 121.223 0.148 0.000 2.375 49 L HA 0.897 5.237 4.340 0.001 0.000 0.268 49 L C -0.233 176.752 176.870 0.192 0.000 1.058 49 L CA -0.761 54.135 54.840 0.094 0.000 0.803 49 L CB 1.409 43.464 42.059 -0.007 0.000 1.212 49 L HN 0.762 nan 8.230 nan 0.000 0.451 50 F N -0.351 119.585 119.950 -0.024 0.000 2.744 50 F HA 0.552 5.079 4.527 0.000 0.000 0.311 50 F C -3.097 172.584 175.800 -0.198 0.000 1.144 50 F CA -2.511 55.411 58.000 -0.130 0.000 0.938 50 F CB 0.576 39.506 39.000 -0.115 0.000 1.292 50 F HN 0.107 nan 8.300 nan 0.000 0.444 51 P HA 0.179 nan 4.420 nan 0.000 0.271 51 P C 0.426 177.490 177.300 -0.395 0.000 1.220 51 P CA -0.229 62.606 63.100 -0.442 0.000 0.768 51 P CB 0.157 31.607 31.700 -0.417 0.000 0.848 52 F N 0.994 120.615 119.950 -0.547 0.000 2.451 52 F HA -0.087 4.440 4.527 0.000 0.000 0.299 52 F C 1.673 177.245 175.800 -0.379 0.000 1.101 52 F CA 1.073 58.539 58.000 -0.890 0.000 1.436 52 F CB -2.308 35.509 39.000 -1.972 0.000 1.074 52 F HN 0.196 nan 8.300 nan 0.000 0.553 53 T N -2.888 111.417 114.554 -0.414 0.000 2.977 53 T HA -0.187 4.164 4.350 0.001 0.000 0.271 53 T C 1.375 176.090 174.700 0.025 0.000 1.105 53 T CA 1.552 63.593 62.100 -0.100 0.000 1.116 53 T CB -1.120 67.649 68.868 -0.166 0.000 0.878 53 T HN 0.596 nan 8.240 nan 0.000 0.509 54 H N 0.808 119.826 119.070 -0.086 0.000 2.543 54 H HA 0.405 4.962 4.556 0.000 0.000 0.269 54 H C 0.768 176.095 175.328 -0.003 0.000 1.005 54 H CA 0.095 56.124 56.048 -0.032 0.000 1.146 54 H CB 0.145 29.895 29.762 -0.020 0.000 1.353 54 H HN 0.422 nan 8.280 nan 0.000 0.595 55 V N -2.344 117.652 119.914 0.136 0.000 3.188 55 V HA 0.594 4.714 4.120 0.001 0.000 0.305 55 V C -0.961 175.229 176.094 0.160 0.000 1.232 55 V CA -1.190 61.194 62.300 0.140 0.000 1.043 55 V CB 3.251 35.202 31.823 0.213 0.000 1.068 55 V HN -0.201 nan 8.190 nan 0.000 0.439 56 K N 1.700 122.215 120.400 0.191 0.000 2.482 56 K HA 0.682 5.002 4.320 0.001 0.000 0.251 56 K C -1.017 175.767 176.600 0.307 0.000 0.936 56 K CA -0.934 55.485 56.287 0.221 0.000 0.791 56 K CB 1.708 34.303 32.500 0.157 0.000 1.213 56 K HN 0.791 nan 8.250 nan 0.000 0.428 57 I N 4.365 125.118 120.570 0.305 0.000 2.948 57 I HA 0.102 4.272 4.170 0.001 0.000 0.290 57 I C 0.433 176.724 176.117 0.291 0.000 1.226 57 I CA 0.574 62.029 61.300 0.258 0.000 1.413 57 I CB -0.189 37.912 38.000 0.168 0.000 1.352 57 I HN 0.484 nan 8.210 nan 0.000 0.597 58 F N 1.663 121.661 119.950 0.080 0.000 2.668 58 F HA 0.490 5.017 4.527 0.000 0.000 0.309 58 F C -0.943 174.884 175.800 0.044 0.000 1.117 58 F CA -1.531 56.503 58.000 0.055 0.000 0.951 58 F CB 0.902 39.931 39.000 0.048 0.000 1.323 58 F HN 0.320 nan 8.300 nan 0.000 0.451 59 D N 3.616 124.024 120.400 0.015 0.000 2.338 59 D HA 0.357 4.997 4.640 0.001 0.000 0.255 59 D C -1.721 174.541 176.300 -0.064 0.000 1.237 59 D CA -2.141 51.811 54.000 -0.081 0.000 0.883 59 D CB 1.446 42.264 40.800 0.029 0.000 1.087 59 D HN 0.300 nan 8.370 nan 0.000 0.485 60 P HA -0.206 nan 4.420 nan 0.000 0.221 60 P C -0.452 176.917 177.300 0.116 0.000 1.153 60 P CA 1.449 64.493 63.100 -0.092 0.000 0.858 60 P CB 0.150 31.779 31.700 -0.119 0.000 0.783 61 Q N -1.154 118.697 119.800 0.085 0.000 2.506 61 Q HA 0.217 4.557 4.340 0.001 0.000 0.380 61 Q C 0.013 176.066 176.000 0.089 0.000 0.867 61 Q CA -0.578 55.279 55.803 0.089 0.000 1.093 61 Q CB -0.773 27.995 28.738 0.049 0.000 1.388 61 Q HN 0.162 nan 8.270 nan 0.000 0.400 62 N N -0.286 118.496 118.700 0.138 0.000 6.198 62 N HA -0.260 4.480 4.740 0.001 0.000 0.395 62 N C -2.958 172.597 175.510 0.076 0.000 0.954 62 N CA 1.376 54.497 53.050 0.119 0.000 2.109 62 N CB -1.329 37.210 38.487 0.087 0.000 0.694 62 N HN 0.406 nan 8.380 nan 0.000 0.580 63 P HA 0.000 nan 4.420 nan 0.000 0.216 63 P CA 0.000 nan 63.100 nan 0.000 0.800 63 P CB 0.000 nan 31.700 nan 0.000 0.726