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 1bgy_1_T DATA FIRST_RESID 15 DATA SEQUENCE DPLTTVREQc EQLEKCVKAR ERLELcDERV SSRSQTEEDc TEELLDFLHA DATA SEQUENCE RDHcVAHKLF NSLK 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.284 176.300 -0.027 0.000 2.045 15 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 15 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 16 P HA -0.129 nan 4.420 nan 0.000 0.213 16 P C 1.972 179.246 177.300 -0.043 0.000 1.176 16 P CA 1.042 64.114 63.100 -0.046 0.000 0.919 16 P CB -0.079 31.580 31.700 -0.068 0.000 0.791 17 L N -0.175 121.019 121.223 -0.048 0.000 1.997 17 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 17 L C 2.297 179.152 176.870 -0.026 0.000 1.074 17 L CA 3.299 58.114 54.840 -0.041 0.000 0.763 17 L CB -1.918 40.119 42.059 -0.037 0.000 0.890 17 L HN 0.116 nan 8.230 nan 0.000 0.434 18 T N -4.375 110.168 114.554 -0.018 0.000 2.737 18 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 18 T C 1.687 176.385 174.700 -0.004 0.000 1.040 18 T CA 1.907 64.002 62.100 -0.007 0.000 1.142 18 T CB -1.340 67.525 68.868 -0.005 0.000 0.861 18 T HN 0.506 nan 8.240 nan 0.000 0.456 19 T N 2.536 117.084 114.554 -0.009 0.000 2.698 19 T HA -0.050 4.300 4.350 -0.000 0.000 0.260 19 T C 2.308 177.005 174.700 -0.005 0.000 1.044 19 T CA 1.492 63.589 62.100 -0.006 0.000 1.149 19 T CB -0.783 68.079 68.868 -0.009 0.000 0.864 19 T HN 0.404 nan 8.240 nan 0.000 0.419 20 V N 1.624 121.529 119.914 -0.014 0.000 2.392 20 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 20 V C 2.530 178.613 176.094 -0.019 0.000 1.059 20 V CA 1.508 63.797 62.300 -0.017 0.000 1.051 20 V CB -0.941 30.867 31.823 -0.025 0.000 0.658 20 V HN 0.324 nan 8.190 nan 0.000 0.455 21 R N 0.293 120.783 120.500 -0.017 0.000 2.097 21 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 21 R C 2.473 178.779 176.300 0.009 0.000 1.135 21 R CA 2.340 58.432 56.100 -0.013 0.000 0.934 21 R CB -0.435 29.865 30.300 0.001 0.000 0.846 21 R HN 0.663 nan 8.270 nan 0.000 0.431 22 E N 0.483 120.699 120.200 0.025 0.000 2.035 22 E HA -0.289 4.061 4.350 -0.000 0.000 0.204 22 E C 2.197 178.818 176.600 0.034 0.000 1.025 22 E CA 1.697 58.123 56.400 0.042 0.000 0.835 22 E CB -0.166 29.553 29.700 0.031 0.000 0.764 22 E HN 0.381 nan 8.360 nan 0.000 0.457 23 Q N 0.070 119.879 119.800 0.016 0.000 2.028 23 Q HA -0.285 4.055 4.340 -0.000 0.000 0.213 23 Q C 2.553 178.557 176.000 0.007 0.000 1.017 23 Q CA 2.082 57.891 55.803 0.010 0.000 0.875 23 Q CB -0.663 28.076 28.738 0.001 0.000 0.962 23 Q HN 0.424 nan 8.270 nan 0.000 0.413 24 c N 1.275 119.867 118.600 -0.012 0.000 2.385 24 c HA -0.172 4.398 4.570 -0.000 0.000 0.275 24 c C 2.301 176.378 174.090 -0.022 0.000 1.199 24 c CA 1.471 57.779 56.329 -0.037 0.000 1.782 24 c CB -1.404 41.059 42.510 -0.079 0.000 2.068 24 c HN 0.643 nan 8.230 nan 0.000 0.471 25 E N 0.462 120.674 120.200 0.021 0.000 2.494 25 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 25 E C 1.615 178.287 176.600 0.120 0.000 1.074 25 E CA 0.307 56.775 56.400 0.114 0.000 0.867 25 E CB -0.427 29.465 29.700 0.319 0.000 0.924 25 E HN 0.702 nan 8.360 nan 0.000 0.502 26 Q N 0.800 120.639 119.800 0.065 0.000 2.319 26 Q HA 0.197 4.537 4.340 -0.000 0.000 0.202 26 Q C 0.083 176.109 176.000 0.043 0.000 0.896 26 Q CA -0.178 55.657 55.803 0.054 0.000 0.942 26 Q CB 0.380 29.140 28.738 0.036 0.000 1.083 26 Q HN 0.346 nan 8.270 nan 0.000 0.510 27 L N 0.944 122.191 121.223 0.040 0.000 2.375 27 L HA 0.172 4.512 4.340 -0.000 0.000 0.271 27 L C 1.326 178.222 176.870 0.044 0.000 1.107 27 L CA -0.510 54.349 54.840 0.032 0.000 0.806 27 L CB 0.713 42.783 42.059 0.018 0.000 1.146 27 L HN 0.099 nan 8.230 nan 0.000 0.447 28 E N 1.795 122.017 120.200 0.037 0.000 2.233 28 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 28 E C 1.370 177.999 176.600 0.049 0.000 1.004 28 E CA 1.498 57.921 56.400 0.039 0.000 0.819 28 E CB -0.007 29.711 29.700 0.030 0.000 0.738 28 E HN 0.580 nan 8.360 nan 0.000 0.478 29 K N -0.272 120.158 120.400 0.051 0.000 2.305 29 K HA 0.065 4.385 4.320 -0.000 0.000 0.199 29 K C 2.173 178.823 176.600 0.083 0.000 1.047 29 K CA 0.399 56.723 56.287 0.061 0.000 0.976 29 K CB 0.032 32.568 32.500 0.059 0.000 0.765 29 K HN 0.057 nan 8.250 nan 0.000 0.474 30 C N 0.809 120.162 119.300 0.088 0.000 2.505 30 C HA 0.032 4.492 4.460 -0.000 0.000 0.279 30 C C 2.670 177.781 174.990 0.202 0.000 1.316 30 C CA 0.048 59.153 59.018 0.145 0.000 1.720 30 C CB -0.408 27.395 27.740 0.104 0.000 2.050 30 C HN 0.236 nan 8.230 nan 0.000 0.493 31 V N 1.182 121.173 119.914 0.129 0.000 2.231 31 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 31 V C 2.582 178.727 176.094 0.085 0.000 1.054 31 V CA 2.349 64.707 62.300 0.097 0.000 1.015 31 V CB -0.630 31.231 31.823 0.063 0.000 0.638 31 V HN 0.551 nan 8.190 nan 0.000 0.444 32 K N -0.350 120.095 120.400 0.076 0.000 2.074 32 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 32 K C 1.765 178.407 176.600 0.070 0.000 1.048 32 K CA 1.813 58.136 56.287 0.061 0.000 0.926 32 K CB -0.240 32.292 32.500 0.054 0.000 0.713 32 K HN 0.492 nan 8.250 nan 0.000 0.444 33 A N 0.208 123.091 122.820 0.105 0.000 2.308 33 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 33 A C 1.667 179.335 177.584 0.141 0.000 1.216 33 A CA -0.053 52.056 52.037 0.119 0.000 0.864 33 A CB -0.028 19.056 19.000 0.139 0.000 0.902 33 A HN 0.216 nan 8.150 nan 0.000 0.499 34 R N -0.023 120.547 120.500 0.118 0.000 2.297 34 R HA 0.039 4.379 4.340 -0.000 0.000 0.197 34 R C 1.075 177.352 176.300 -0.040 0.000 0.943 34 R CA 0.606 56.706 56.100 -0.000 0.000 1.038 34 R CB 0.013 30.273 30.300 -0.066 0.000 0.957 34 R HN 0.636 nan 8.270 nan 0.000 0.484 35 E N 0.047 120.248 120.200 0.001 0.000 2.204 35 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 35 E C 1.705 178.300 176.600 -0.008 0.000 0.989 35 E CA 0.822 57.218 56.400 -0.006 0.000 0.824 35 E CB 0.159 29.864 29.700 0.008 0.000 0.756 35 E HN 0.332 nan 8.360 nan 0.000 0.477 36 R N 0.403 120.906 120.500 0.005 0.000 2.119 36 R HA 0.011 4.351 4.340 -0.000 0.000 0.222 36 R C 2.370 178.666 176.300 -0.007 0.000 1.088 36 R CA 0.567 56.672 56.100 0.007 0.000 0.984 36 R CB -0.227 30.090 30.300 0.027 0.000 0.884 36 R HN 0.153 nan 8.270 nan 0.000 0.447 37 L N 1.127 122.332 121.223 -0.029 0.000 2.027 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 37 L C 2.381 179.209 176.870 -0.070 0.000 1.074 37 L CA 1.210 56.011 54.840 -0.065 0.000 0.745 37 L CB -0.231 41.731 42.059 -0.161 0.000 0.898 37 L HN 0.176 nan 8.230 nan 0.000 0.433 38 E N 0.217 120.373 120.200 -0.074 0.000 2.058 38 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 38 E C 2.267 178.845 176.600 -0.037 0.000 0.997 38 E CA 1.259 57.623 56.400 -0.060 0.000 0.801 38 E CB -0.350 29.317 29.700 -0.054 0.000 0.746 38 E HN 0.506 nan 8.360 nan 0.000 0.450 39 L N 0.424 121.631 121.223 -0.026 0.000 2.072 39 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 39 L C 2.892 179.753 176.870 -0.015 0.000 1.079 39 L CA 0.698 55.528 54.840 -0.016 0.000 0.752 39 L CB -0.683 41.370 42.059 -0.010 0.000 0.906 39 L HN 0.228 nan 8.230 nan 0.000 0.436 40 c N 0.743 119.334 118.600 -0.016 0.000 2.359 40 c HA -0.295 4.275 4.570 -0.000 0.000 0.279 40 c C 2.746 176.827 174.090 -0.015 0.000 1.191 40 c CA 1.913 58.234 56.329 -0.012 0.000 1.764 40 c CB -0.699 41.805 42.510 -0.010 0.000 2.026 40 c HN 0.651 nan 8.230 nan 0.000 0.442 41 D N -0.163 120.223 120.400 -0.023 0.000 2.133 41 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 41 D C 2.185 178.474 176.300 -0.018 0.000 1.001 41 D CA 2.110 56.096 54.000 -0.023 0.000 0.844 41 D CB -0.592 40.186 40.800 -0.035 0.000 0.944 41 D HN 0.786 nan 8.370 nan 0.000 0.447 42 E N -0.322 119.867 120.200 -0.019 0.000 2.028 42 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 42 E C 2.430 179.023 176.600 -0.010 0.000 0.988 42 E CA 0.459 56.851 56.400 -0.014 0.000 0.799 42 E CB 0.067 29.758 29.700 -0.015 0.000 0.755 42 E HN 0.143 nan 8.360 nan 0.000 0.447 43 R N -0.080 120.415 120.500 -0.009 0.000 2.115 43 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 43 R C 2.416 178.713 176.300 -0.005 0.000 1.133 43 R CA 2.042 58.138 56.100 -0.006 0.000 0.935 43 R CB -0.425 29.872 30.300 -0.005 0.000 0.853 43 R HN 0.122 nan 8.270 nan 0.000 0.433 44 V N -0.540 119.370 119.914 -0.006 0.000 2.295 44 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 44 V C 2.264 178.356 176.094 -0.005 0.000 1.049 44 V CA 2.098 64.395 62.300 -0.004 0.000 1.024 44 V CB -0.557 31.264 31.823 -0.004 0.000 0.648 44 V HN 0.361 nan 8.190 nan 0.000 0.447 45 S N -0.774 114.922 115.700 -0.007 0.000 2.382 45 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 45 S C 2.271 176.867 174.600 -0.005 0.000 1.027 45 S CA 1.838 60.034 58.200 -0.006 0.000 0.991 45 S CB -0.214 62.981 63.200 -0.009 0.000 0.823 45 S HN 0.587 nan 8.310 nan 0.000 0.469 46 S N 0.310 116.007 115.700 -0.006 0.000 2.377 46 S HA 0.182 4.652 4.470 -0.000 0.000 0.223 46 S C 1.376 175.974 174.600 -0.004 0.000 1.030 46 S CA 0.522 58.719 58.200 -0.005 0.000 0.970 46 S CB -0.059 63.138 63.200 -0.005 0.000 0.830 46 S HN 0.375 nan 8.310 nan 0.000 0.473 47 R N 1.218 121.716 120.500 -0.003 0.000 3.351 47 R HA 0.308 4.648 4.340 -0.000 0.000 0.296 47 R C 1.469 177.767 176.300 -0.002 0.000 1.427 47 R CA -0.139 55.959 56.100 -0.002 0.000 1.257 47 R CB -0.150 30.148 30.300 -0.002 0.000 1.378 47 R HN 0.149 nan 8.270 nan 0.000 0.610 48 S N 0.893 116.592 115.700 -0.002 0.000 2.409 48 S HA -0.313 4.157 4.470 -0.000 0.000 0.237 48 S C 1.759 176.359 174.600 -0.001 0.000 1.060 48 S CA 1.679 59.878 58.200 -0.002 0.000 1.052 48 S CB 0.007 63.206 63.200 -0.002 0.000 0.871 48 S HN 0.542 nan 8.310 nan 0.000 0.465 49 Q N 0.041 119.840 119.800 -0.001 0.000 2.226 49 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 49 Q C 0.339 176.339 176.000 0.000 0.000 0.975 49 Q CA 0.893 56.696 55.803 -0.000 0.000 0.866 49 Q CB -0.218 28.520 28.738 -0.000 0.000 0.915 49 Q HN 0.489 nan 8.270 nan 0.000 0.440 50 T N 0.659 115.213 114.554 -0.000 0.000 2.854 50 T HA -0.130 4.220 4.350 -0.000 0.000 0.336 50 T C 0.697 175.397 174.700 0.001 0.000 1.095 50 T CA 0.354 62.454 62.100 0.000 0.000 1.118 50 T CB 0.662 69.530 68.868 0.000 0.000 1.025 50 T HN 0.333 nan 8.240 nan 0.000 0.549 51 E N 0.151 120.351 120.200 0.001 0.000 2.479 51 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 51 E C 0.604 177.205 176.600 0.003 0.000 1.049 51 E CA -0.137 56.264 56.400 0.002 0.000 0.870 51 E CB 0.246 29.947 29.700 0.002 0.000 0.944 51 E HN 0.673 nan 8.360 nan 0.000 0.492 52 E N 1.552 121.753 120.200 0.002 0.000 2.652 52 E HA -0.128 4.222 4.350 -0.000 0.000 0.255 52 E C -0.725 175.877 176.600 0.004 0.000 0.952 52 E CA 0.193 56.594 56.400 0.003 0.000 0.947 52 E CB 0.407 30.108 29.700 0.002 0.000 0.912 52 E HN 0.030 nan 8.360 nan 0.000 0.489 53 D N 3.662 124.065 120.400 0.005 0.000 2.233 53 D HA 0.126 4.766 4.640 -0.000 0.000 0.240 53 D C -0.090 176.215 176.300 0.008 0.000 1.074 53 D CA -0.520 53.484 54.000 0.007 0.000 0.838 53 D CB 1.381 42.186 40.800 0.009 0.000 1.124 53 D HN 0.460 nan 8.370 nan 0.000 0.475 54 c N 2.075 120.679 118.600 0.007 0.000 2.539 54 c HA -0.029 4.541 4.570 -0.000 0.000 0.268 54 c C 2.314 176.413 174.090 0.014 0.000 1.395 54 c CA 0.454 56.787 56.329 0.007 0.000 1.757 54 c CB -0.623 41.887 42.510 -0.000 0.000 1.851 54 c HN 0.693 nan 8.230 nan 0.000 0.545 55 T N 0.106 114.670 114.554 0.018 0.000 2.701 55 T HA -0.209 4.141 4.350 -0.000 0.000 0.263 55 T C 1.727 176.447 174.700 0.033 0.000 1.040 55 T CA 1.544 63.660 62.100 0.026 0.000 1.147 55 T CB -0.309 68.573 68.868 0.022 0.000 0.865 55 T HN 0.673 nan 8.240 nan 0.000 0.426 56 E N 0.550 120.765 120.200 0.026 0.000 2.160 56 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 56 E C 2.029 178.650 176.600 0.035 0.000 0.991 56 E CA 1.065 57.482 56.400 0.027 0.000 0.810 56 E CB 0.058 29.768 29.700 0.018 0.000 0.742 56 E HN 0.362 nan 8.360 nan 0.000 0.466 57 E N 0.198 120.418 120.200 0.033 0.000 2.072 57 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 57 E C 1.923 178.564 176.600 0.068 0.000 0.982 57 E CA 0.691 57.115 56.400 0.040 0.000 0.803 57 E CB -0.208 29.505 29.700 0.022 0.000 0.755 57 E HN 0.282 nan 8.360 nan 0.000 0.453 58 L N -0.003 121.261 121.223 0.068 0.000 2.131 58 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 58 L C 1.704 178.667 176.870 0.155 0.000 1.092 58 L CA 1.584 56.491 54.840 0.112 0.000 0.759 58 L CB -0.430 41.677 42.059 0.080 0.000 0.903 58 L HN 0.137 nan 8.230 nan 0.000 0.435 59 L N -0.197 121.089 121.223 0.106 0.000 2.349 59 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 59 L C 1.781 178.719 176.870 0.113 0.000 1.130 59 L CA 1.193 56.092 54.840 0.098 0.000 0.791 59 L CB -0.751 41.346 42.059 0.062 0.000 0.918 59 L HN 0.437 nan 8.230 nan 0.000 0.444 60 D N -0.921 119.554 120.400 0.125 0.000 2.201 60 D HA -0.135 4.505 4.640 -0.000 0.000 0.209 60 D C 1.767 178.171 176.300 0.172 0.000 0.961 60 D CA 0.575 54.648 54.000 0.122 0.000 0.861 60 D CB -0.255 40.603 40.800 0.097 0.000 0.997 60 D HN 0.115 nan 8.370 nan 0.000 0.486 61 F N 2.086 122.072 119.950 0.060 0.000 2.026 61 F HA -0.173 4.354 4.527 0.000 0.000 0.296 61 F C 2.163 178.003 175.800 0.066 0.000 1.133 61 F CA 1.303 59.337 58.000 0.056 0.000 1.188 61 F CB -0.656 38.366 39.000 0.036 0.000 0.968 61 F HN -0.146 nan 8.300 nan 0.000 0.476 62 L N -0.343 120.915 121.223 0.058 0.000 2.010 62 L HA -0.391 3.949 4.340 -0.000 0.000 0.219 62 L C 2.601 179.405 176.870 -0.110 0.000 1.077 62 L CA 2.148 56.951 54.840 -0.062 0.000 0.773 62 L CB -1.061 41.046 42.059 0.080 0.000 0.892 62 L HN 0.343 nan 8.230 nan 0.000 0.436 63 H N -0.714 118.315 119.070 -0.068 0.000 2.265 63 H HA -0.244 4.312 4.556 -0.000 0.000 0.293 63 H C 2.088 177.373 175.328 -0.072 0.000 1.089 63 H CA 2.291 58.306 56.048 -0.054 0.000 1.244 63 H CB -0.059 29.688 29.762 -0.026 0.000 1.355 63 H HN 0.404 nan 8.280 nan 0.000 0.485 64 A N 0.867 123.692 122.820 0.010 0.000 1.930 64 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 64 A C 2.399 179.882 177.584 -0.170 0.000 1.175 64 A CA 1.703 53.729 52.037 -0.018 0.000 0.627 64 A CB -0.661 18.338 19.000 -0.001 0.000 0.815 64 A HN 0.696 nan 8.150 nan 0.000 0.443 65 R N -0.026 120.238 120.500 -0.393 0.000 2.080 65 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 65 R C 1.417 177.574 176.300 -0.237 0.000 1.137 65 R CA 1.992 57.852 56.100 -0.401 0.000 0.943 65 R CB -0.866 29.070 30.300 -0.607 0.000 0.846 65 R HN 0.444 nan 8.270 nan 0.000 0.431 66 D N -0.093 120.169 120.400 -0.229 0.000 2.097 66 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 66 D C 1.814 177.997 176.300 -0.195 0.000 0.984 66 D CA 1.527 55.409 54.000 -0.196 0.000 0.826 66 D CB -0.424 40.261 40.800 -0.192 0.000 0.973 66 D HN 0.370 nan 8.370 nan 0.000 0.460 67 H N 1.712 120.586 119.070 -0.327 0.000 2.255 67 H HA -0.226 4.330 4.556 -0.000 0.000 0.290 67 H C 2.378 177.515 175.328 -0.319 0.000 1.087 67 H CA 2.142 58.032 56.048 -0.263 0.000 1.213 67 H CB -1.036 28.659 29.762 -0.112 0.000 1.349 67 H HN 0.238 nan 8.280 nan 0.000 0.487 68 c N -0.147 118.286 118.600 -0.278 0.000 2.359 68 c HA -0.224 4.346 4.570 -0.000 0.000 0.277 68 c C 2.989 176.921 174.090 -0.263 0.000 1.192 68 c CA 2.073 58.247 56.329 -0.258 0.000 1.759 68 c CB -1.387 41.036 42.510 -0.145 0.000 2.038 68 c HN 0.523 nan 8.230 nan 0.000 0.448 69 V N 2.494 122.290 119.914 -0.196 0.000 2.226 69 V HA -0.340 3.780 4.120 -0.000 0.000 0.254 69 V C 2.980 178.985 176.094 -0.147 0.000 1.065 69 V CA 3.237 65.455 62.300 -0.136 0.000 1.039 69 V CB -1.881 29.876 31.823 -0.109 0.000 0.653 69 V HN 0.859 nan 8.190 nan 0.000 0.450 70 A N -0.122 122.562 122.820 -0.226 0.000 1.893 70 A HA -0.381 3.939 4.320 -0.000 0.000 0.222 70 A C 2.032 179.556 177.584 -0.100 0.000 1.309 70 A CA 2.824 54.748 52.037 -0.189 0.000 0.681 70 A CB -1.259 17.521 19.000 -0.367 0.000 0.842 70 A HN 0.797 nan 8.150 nan 0.000 0.468 71 H N -0.565 118.517 119.070 0.020 0.000 2.352 71 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 71 H C 2.091 177.449 175.328 0.051 0.000 1.097 71 H CA 1.809 57.868 56.048 0.017 0.000 1.311 71 H CB -0.439 29.296 29.762 -0.044 0.000 1.377 71 H HN 0.600 nan 8.280 nan 0.000 0.504 72 K N 0.738 121.204 120.400 0.110 0.000 2.021 72 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 72 K C 2.438 179.074 176.600 0.059 0.000 1.047 72 K CA 0.660 56.989 56.287 0.070 0.000 0.943 72 K CB -0.165 32.352 32.500 0.028 0.000 0.725 72 K HN 0.146 nan 8.250 nan 0.000 0.439 73 L N -0.163 121.081 121.223 0.035 0.000 2.263 73 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 73 L C 1.855 178.687 176.870 -0.064 0.000 1.111 73 L CA 1.403 56.236 54.840 -0.011 0.000 0.773 73 L CB -0.296 41.750 42.059 -0.022 0.000 0.906 73 L HN 0.033 nan 8.230 nan 0.000 0.439 74 F N 1.096 121.036 119.950 -0.017 0.000 2.206 74 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 74 F C 2.275 178.075 175.800 -0.001 0.000 1.090 74 F CA 1.550 59.546 58.000 -0.007 0.000 1.323 74 F CB -0.301 38.700 39.000 0.003 0.000 1.028 74 F HN 0.261 nan 8.300 nan 0.000 0.492 75 N N -0.453 118.316 118.700 0.115 0.000 2.609 75 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 75 N C 1.248 176.754 175.510 -0.006 0.000 1.157 75 N CA 1.083 54.170 53.050 0.061 0.000 0.918 75 N CB -0.110 38.414 38.487 0.061 0.000 0.978 75 N HN 0.066 nan 8.380 nan 0.000 0.448 76 S N -0.790 114.876 115.700 -0.056 0.000 2.492 76 S HA 0.241 4.711 4.470 -0.000 0.000 0.218 76 S C 0.835 175.372 174.600 -0.105 0.000 1.016 76 S CA -0.216 57.942 58.200 -0.070 0.000 0.916 76 S CB 0.601 63.759 63.200 -0.071 0.000 0.791 76 S HN 0.178 nan 8.310 nan 0.000 0.513 77 L N 1.124 122.240 121.223 -0.179 0.000 2.567 77 L HA 0.450 4.790 4.340 -0.000 0.000 0.238 77 L C 0.460 177.259 176.870 -0.119 0.000 1.168 77 L CA -0.588 54.140 54.840 -0.188 0.000 0.817 77 L CB 0.360 42.220 42.059 -0.332 0.000 1.409 77 L HN 0.062 nan 8.230 nan 0.000 0.502 78 K N 0.000 120.341 120.400 -0.098 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 78 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543