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 2oyy_1_F DATA FIRST_RESID 1 DATA SEQUENCE TWLPTLVTAT PQEGFDLAVK LSRIAVKKTQ PDAQVRDTLR AVYEKDANAL DATA SEQUENCE IAVSAVVATH FQTIAAANDY W 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.719 174.700 0.031 0.000 0.000 1 T CA 0.000 62.120 62.100 0.033 0.000 0.000 1 T CB 0.000 68.828 68.868 -0.067 0.000 0.000 2 W N 2.982 124.278 121.300 -0.007 0.000 2.940 2 W HA 0.514 5.174 4.660 -0.000 0.000 0.297 2 W C -0.409 176.103 176.519 -0.012 0.000 1.149 2 W CA -0.133 57.207 57.345 -0.009 0.000 1.564 2 W CB 0.180 29.633 29.460 -0.011 0.000 1.010 2 W HN 0.493 nan 8.180 nan 0.000 0.578 3 L N 4.612 125.383 121.223 -0.753 0.000 2.445 3 L HA 0.410 4.751 4.340 0.001 0.000 0.252 3 L C -0.971 175.657 176.870 -0.402 0.000 1.105 3 L CA -1.543 52.944 54.840 -0.588 0.000 0.943 3 L CB 0.629 42.073 42.059 -1.024 0.000 1.277 3 L HN -0.324 nan 8.230 nan 0.000 0.465 4 P HA 0.086 nan 4.420 nan 0.000 0.219 4 P C 0.084 177.310 177.300 -0.123 0.000 1.154 4 P CA 0.760 63.767 63.100 -0.154 0.000 0.826 4 P CB 0.307 31.953 31.700 -0.090 0.000 0.795 5 T N -3.819 110.676 114.554 -0.097 0.000 2.762 5 T HA 0.500 4.850 4.350 0.001 0.000 0.301 5 T C 0.192 174.858 174.700 -0.055 0.000 1.299 5 T CA -0.781 61.275 62.100 -0.074 0.000 1.005 5 T CB 1.116 69.957 68.868 -0.046 0.000 1.377 5 T HN -0.121 nan 8.240 nan 0.000 0.504 6 L N 0.567 121.758 121.223 -0.053 0.000 2.766 6 L HA 0.375 4.716 4.340 0.001 0.000 0.242 6 L C -0.018 176.833 176.870 -0.030 0.000 1.136 6 L CA -0.305 54.512 54.840 -0.039 0.000 0.933 6 L CB 0.907 42.925 42.059 -0.069 0.000 1.241 6 L HN 0.439 nan 8.230 nan 0.000 0.522 7 V N 0.198 120.097 119.914 -0.025 0.000 2.461 7 V HA 0.243 4.363 4.120 0.001 0.000 0.275 7 V C 0.349 176.496 176.094 0.087 0.000 1.047 7 V CA 0.278 62.575 62.300 -0.005 0.000 0.955 7 V CB 1.272 33.079 31.823 -0.027 0.000 0.988 7 V HN 0.079 nan 8.190 nan 0.000 0.471 8 T N 3.417 118.096 114.554 0.209 0.000 2.907 8 T HA 0.570 4.920 4.350 0.001 0.000 0.292 8 T C 1.024 175.946 174.700 0.370 0.000 1.043 8 T CA 0.305 62.574 62.100 0.281 0.000 1.003 8 T CB 1.903 70.987 68.868 0.359 0.000 1.084 8 T HN 0.748 nan 8.240 nan 0.000 0.483 9 A N 2.343 125.291 122.820 0.213 0.000 1.933 9 A HA 0.163 4.483 4.320 0.001 0.000 0.218 9 A C 1.134 178.798 177.584 0.134 0.000 1.175 9 A CA 1.736 53.876 52.037 0.171 0.000 0.628 9 A CB -0.609 18.440 19.000 0.083 0.000 0.814 9 A HN 0.904 nan 8.150 nan 0.000 0.444 10 T N -6.692 107.816 114.554 -0.077 0.000 2.883 10 T HA 0.528 4.878 4.350 0.001 0.000 0.301 10 T C -2.578 171.437 174.700 -1.142 0.000 1.158 10 T CA -1.445 60.351 62.100 -0.507 0.000 1.007 10 T CB 1.850 70.567 68.868 -0.252 0.000 1.186 10 T HN -0.147 nan 8.240 nan 0.000 0.499 11 P HA -0.169 nan 4.420 nan 0.000 0.214 11 P C 1.649 178.644 177.300 -0.508 0.000 1.163 11 P CA 1.251 63.447 63.100 -1.507 0.000 0.889 11 P CB 0.106 31.443 31.700 -0.605 0.000 0.790 12 Q N -0.457 119.160 119.800 -0.306 0.000 2.248 12 Q HA -0.235 4.106 4.340 0.001 0.000 0.208 12 Q C 1.859 177.851 176.000 -0.013 0.000 0.984 12 Q CA 1.478 57.207 55.803 -0.123 0.000 0.875 12 Q CB -0.234 28.428 28.738 -0.127 0.000 0.910 12 Q HN 0.366 nan 8.270 nan 0.000 0.433 13 E N -1.577 118.585 120.200 -0.062 0.000 2.190 13 E HA -0.041 4.309 4.350 0.001 0.000 0.191 13 E C 1.822 178.523 176.600 0.167 0.000 0.978 13 E CA 0.523 56.953 56.400 0.049 0.000 0.839 13 E CB 0.025 29.747 29.700 0.036 0.000 0.787 13 E HN 0.511 nan 8.360 nan 0.000 0.473 14 G N 0.881 109.812 108.800 0.219 0.000 2.422 14 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 14 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 14 G C 1.327 176.604 174.900 0.629 0.000 1.146 14 G CA 0.295 45.714 45.100 0.532 0.000 0.769 14 G HN 0.206 nan 8.290 nan 0.000 0.547 15 F N 1.655 121.858 119.950 0.421 0.000 2.163 15 F HA 0.006 4.534 4.527 0.001 0.000 0.297 15 F C 2.316 178.175 175.800 0.099 0.000 1.094 15 F CA 1.550 59.636 58.000 0.143 0.000 1.290 15 F CB 0.106 38.939 39.000 -0.279 0.000 1.017 15 F HN 0.060 nan 8.300 nan 0.000 0.483 16 D N 0.400 120.950 120.400 0.249 0.000 2.097 16 D HA -0.189 4.452 4.640 0.001 0.000 0.195 16 D C 2.273 178.616 176.300 0.073 0.000 0.989 16 D CA 1.275 55.357 54.000 0.137 0.000 0.827 16 D CB -0.656 40.219 40.800 0.125 0.000 0.966 16 D HN 0.277 nan 8.370 nan 0.000 0.456 17 L N 1.372 122.662 121.223 0.112 0.000 2.043 17 L HA -0.150 4.191 4.340 0.001 0.000 0.212 17 L C 2.188 179.075 176.870 0.029 0.000 1.075 17 L CA 1.780 56.673 54.840 0.088 0.000 0.752 17 L CB -0.861 41.275 42.059 0.129 0.000 0.891 17 L HN -0.037 nan 8.230 nan 0.000 0.432 18 A N -1.493 121.352 122.820 0.042 0.000 1.972 18 A HA -0.122 4.199 4.320 0.001 0.000 0.219 18 A C 2.191 179.709 177.584 -0.110 0.000 1.169 18 A CA 1.826 53.853 52.037 -0.017 0.000 0.635 18 A CB -0.877 18.155 19.000 0.054 0.000 0.810 18 A HN 0.333 nan 8.150 nan 0.000 0.446 19 V N -0.073 119.756 119.914 -0.142 0.000 2.591 19 V HA -0.165 3.955 4.120 0.001 0.000 0.249 19 V C 2.393 178.453 176.094 -0.056 0.000 1.053 19 V CA 2.011 64.248 62.300 -0.104 0.000 1.068 19 V CB -0.564 31.216 31.823 -0.072 0.000 0.689 19 V HN 0.665 nan 8.190 nan 0.000 0.462 20 K N 0.494 120.868 120.400 -0.044 0.000 2.001 20 K HA -0.102 4.219 4.320 0.001 0.000 0.208 20 K C 2.193 178.744 176.600 -0.081 0.000 1.048 20 K CA 1.411 57.679 56.287 -0.033 0.000 0.932 20 K CB -0.218 32.294 32.500 0.020 0.000 0.715 20 K HN 0.362 nan 8.250 nan 0.000 0.437 21 L N 1.010 122.155 121.223 -0.130 0.000 2.043 21 L HA -0.213 4.127 4.340 0.001 0.000 0.212 21 L C 2.424 179.159 176.870 -0.224 0.000 1.075 21 L CA 1.475 56.155 54.840 -0.267 0.000 0.752 21 L CB -0.456 41.193 42.059 -0.683 0.000 0.891 21 L HN 0.214 nan 8.230 nan 0.000 0.432 22 S N -0.761 114.876 115.700 -0.105 0.000 2.423 22 S HA -0.097 4.374 4.470 0.001 0.000 0.231 22 S C 1.999 176.590 174.600 -0.015 0.000 1.014 22 S CA 0.951 59.196 58.200 0.074 0.000 0.965 22 S CB -0.128 63.131 63.200 0.098 0.000 0.785 22 S HN 0.398 nan 8.310 nan 0.000 0.495 23 R N 0.529 120.992 120.500 -0.062 0.000 2.090 23 R HA 0.137 4.478 4.340 0.001 0.000 0.219 23 R C 2.439 178.660 176.300 -0.132 0.000 1.100 23 R CA 1.068 57.119 56.100 -0.081 0.000 0.991 23 R CB -0.471 29.790 30.300 -0.064 0.000 0.893 23 R HN 0.516 nan 8.270 nan 0.000 0.443 24 I N -0.364 120.086 120.570 -0.200 0.000 2.394 24 I HA -0.043 4.127 4.170 0.001 0.000 0.251 24 I C 2.100 178.055 176.117 -0.271 0.000 1.136 24 I CA 1.416 62.513 61.300 -0.338 0.000 1.425 24 I CB -0.263 37.333 38.000 -0.673 0.000 1.079 24 I HN -0.032 nan 8.210 nan 0.000 0.425 25 A N 0.623 123.348 122.820 -0.158 0.000 2.019 25 A HA -0.080 4.241 4.320 0.001 0.000 0.219 25 A C 2.315 179.851 177.584 -0.081 0.000 1.164 25 A CA 2.126 54.115 52.037 -0.079 0.000 0.644 25 A CB -1.165 17.840 19.000 0.007 0.000 0.805 25 A HN 0.401 nan 8.150 nan 0.000 0.449 26 V N -0.250 119.608 119.914 -0.093 0.000 2.346 26 V HA -0.186 3.935 4.120 0.001 0.000 0.244 26 V C 2.437 178.476 176.094 -0.091 0.000 1.037 26 V CA 2.101 64.348 62.300 -0.089 0.000 1.029 26 V CB -0.601 31.161 31.823 -0.100 0.000 0.663 26 V HN 0.642 nan 8.190 nan 0.000 0.454 27 K N 0.501 120.832 120.400 -0.114 0.000 2.009 27 K HA -0.245 4.076 4.320 0.001 0.000 0.210 27 K C 2.260 178.795 176.600 -0.109 0.000 1.049 27 K CA 1.839 58.057 56.287 -0.114 0.000 0.929 27 K CB -0.170 32.237 32.500 -0.154 0.000 0.714 27 K HN 0.344 nan 8.250 nan 0.000 0.440 28 K N -0.396 119.922 120.400 -0.137 0.000 2.103 28 K HA -0.147 4.173 4.320 0.001 0.000 0.207 28 K C 2.163 178.726 176.600 -0.062 0.000 1.048 28 K CA 1.939 58.163 56.287 -0.105 0.000 0.930 28 K CB -0.217 32.217 32.500 -0.110 0.000 0.716 28 K HN 0.452 nan 8.250 nan 0.000 0.444 29 T N -1.968 112.552 114.554 -0.057 0.000 3.067 29 T HA -0.080 4.271 4.350 0.001 0.000 0.257 29 T C 0.754 175.433 174.700 -0.036 0.000 1.105 29 T CA 0.321 62.398 62.100 -0.038 0.000 1.104 29 T CB 0.299 69.146 68.868 -0.034 0.000 0.925 29 T HN -0.028 nan 8.240 nan 0.000 0.498 30 Q N 1.509 121.283 119.800 -0.043 0.000 3.021 30 Q HA 0.388 4.729 4.340 0.001 0.000 0.234 30 Q C -2.541 173.436 176.000 -0.038 0.000 0.930 30 Q CA -1.883 53.899 55.803 -0.035 0.000 0.714 30 Q CB 2.143 30.862 28.738 -0.032 0.000 1.325 30 Q HN 0.117 nan 8.270 nan 0.000 0.473 31 P HA 0.034 nan 4.420 nan 0.000 0.245 31 P C -0.229 177.055 177.300 -0.026 0.000 1.206 31 P CA 0.108 63.186 63.100 -0.037 0.000 0.781 31 P CB 0.350 32.030 31.700 -0.034 0.000 0.994 32 D N 0.890 121.279 120.400 -0.020 0.000 2.385 32 D HA 0.148 4.789 4.640 0.001 0.000 0.260 32 D C 1.435 177.728 176.300 -0.011 0.000 1.326 32 D CA 0.095 54.087 54.000 -0.013 0.000 1.023 32 D CB 0.520 41.314 40.800 -0.009 0.000 1.083 32 D HN -0.031 nan 8.370 nan 0.000 0.517 33 A N 3.992 126.805 122.820 -0.012 0.000 1.997 33 A HA -0.282 4.039 4.320 0.001 0.000 0.221 33 A C 1.987 179.570 177.584 -0.001 0.000 1.172 33 A CA 1.891 53.923 52.037 -0.009 0.000 0.645 33 A CB -0.463 18.531 19.000 -0.009 0.000 0.813 33 A HN 0.702 nan 8.150 nan 0.000 0.454 34 Q N -0.043 119.756 119.800 -0.001 0.000 2.079 34 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 34 Q C 2.042 178.046 176.000 0.007 0.000 0.974 34 Q CA 2.317 58.122 55.803 0.003 0.000 0.840 34 Q CB -0.351 28.388 28.738 0.001 0.000 0.898 34 Q HN 0.751 nan 8.270 nan 0.000 0.430 35 V N -1.351 118.566 119.914 0.005 0.000 2.515 35 V HA -0.153 3.968 4.120 0.001 0.000 0.250 35 V C 2.096 178.201 176.094 0.018 0.000 1.058 35 V CA 1.575 63.880 62.300 0.009 0.000 1.064 35 V CB -0.667 31.158 31.823 0.004 0.000 0.675 35 V HN 0.273 nan 8.190 nan 0.000 0.461 36 R N 0.219 120.728 120.500 0.015 0.000 2.096 36 R HA -0.130 4.211 4.340 0.001 0.000 0.235 36 R C 2.148 178.480 176.300 0.053 0.000 1.127 36 R CA 1.790 57.907 56.100 0.029 0.000 0.968 36 R CB -0.573 29.735 30.300 0.013 0.000 0.861 36 R HN 0.551 nan 8.270 nan 0.000 0.440 37 D N -0.188 120.233 120.400 0.035 0.000 2.117 37 D HA -0.098 4.542 4.640 0.001 0.000 0.197 37 D C 1.741 178.061 176.300 0.034 0.000 0.987 37 D CA 1.478 55.497 54.000 0.031 0.000 0.829 37 D CB -0.150 40.660 40.800 0.016 0.000 0.961 37 D HN 0.183 nan 8.370 nan 0.000 0.460 38 T N 1.074 115.647 114.554 0.031 0.000 2.777 38 T HA -0.056 4.295 4.350 0.001 0.000 0.266 38 T C 2.220 176.949 174.700 0.050 0.000 1.040 38 T CA 0.603 62.720 62.100 0.029 0.000 1.141 38 T CB -0.196 68.685 68.868 0.022 0.000 0.868 38 T HN 0.144 nan 8.240 nan 0.000 0.444 39 L N 0.639 121.906 121.223 0.073 0.000 2.156 39 L HA 0.040 4.381 4.340 0.001 0.000 0.208 39 L C 2.785 179.804 176.870 0.248 0.000 1.095 39 L CA 0.793 55.707 54.840 0.124 0.000 0.770 39 L CB -0.504 41.609 42.059 0.091 0.000 0.914 39 L HN 0.131 nan 8.230 nan 0.000 0.439 40 R N 1.633 122.263 120.500 0.217 0.000 2.080 40 R HA -0.152 4.189 4.340 0.001 0.000 0.236 40 R C 2.249 178.498 176.300 -0.085 0.000 1.137 40 R CA 2.014 58.212 56.100 0.164 0.000 0.943 40 R CB -0.924 29.435 30.300 0.099 0.000 0.846 40 R HN 0.235 nan 8.270 nan 0.000 0.431 41 A N 0.016 122.817 122.820 -0.032 0.000 1.986 41 A HA -0.119 4.201 4.320 0.001 0.000 0.220 41 A C 2.323 179.876 177.584 -0.053 0.000 1.171 41 A CA 1.921 53.924 52.037 -0.057 0.000 0.640 41 A CB -0.666 18.320 19.000 -0.024 0.000 0.811 41 A HN 0.231 nan 8.150 nan 0.000 0.451 42 V N -0.955 118.963 119.914 0.007 0.000 2.255 42 V HA -0.243 3.877 4.120 0.001 0.000 0.243 42 V C 2.467 178.585 176.094 0.039 0.000 1.038 42 V CA 1.936 64.258 62.300 0.037 0.000 1.008 42 V CB -1.309 30.562 31.823 0.080 0.000 0.645 42 V HN 0.848 nan 8.190 nan 0.000 0.449 43 Y N 1.911 122.210 120.300 -0.001 0.000 2.519 43 Y HA 0.024 4.575 4.550 0.001 0.000 0.287 43 Y C 2.318 178.219 175.900 0.002 0.000 1.128 43 Y CA 1.067 59.168 58.100 0.000 0.000 1.282 43 Y CB -0.793 37.667 38.460 0.000 0.000 1.027 43 Y HN 0.517 nan 8.280 nan 0.000 0.551 44 E N 2.570 122.335 120.200 -0.726 0.000 2.204 44 E HA -0.178 4.173 4.350 0.001 0.000 0.194 44 E C 1.326 177.781 176.600 -0.241 0.000 0.989 44 E CA 1.269 57.297 56.400 -0.620 0.000 0.824 44 E CB -0.294 29.077 29.700 -0.549 0.000 0.756 44 E HN 0.708 nan 8.360 nan 0.000 0.477 45 K N 0.569 120.878 120.400 -0.152 0.000 2.437 45 K HA 0.120 4.441 4.320 0.001 0.000 0.205 45 K C -0.230 176.354 176.600 -0.027 0.000 1.026 45 K CA -0.247 55.998 56.287 -0.071 0.000 1.153 45 K CB 0.363 32.830 32.500 -0.055 0.000 0.863 45 K HN -0.101 nan 8.250 nan 0.000 0.502 46 D N 1.195 121.592 120.400 -0.005 0.000 2.427 46 D HA 0.270 4.911 4.640 0.001 0.000 0.226 46 D C 0.838 177.167 176.300 0.048 0.000 1.076 46 D CA -0.269 53.753 54.000 0.037 0.000 0.849 46 D CB 1.816 42.661 40.800 0.075 0.000 1.052 46 D HN 0.169 nan 8.370 nan 0.000 0.515 47 A N 4.693 127.532 122.820 0.031 0.000 1.869 47 A HA -0.281 4.039 4.320 0.001 0.000 0.218 47 A C 1.822 179.432 177.584 0.044 0.000 1.203 47 A CA 1.733 53.789 52.037 0.032 0.000 0.638 47 A CB -0.688 18.325 19.000 0.022 0.000 0.831 47 A HN 0.791 nan 8.150 nan 0.000 0.450 48 N N -0.174 118.551 118.700 0.041 0.000 2.166 48 N HA -0.091 4.650 4.740 0.001 0.000 0.186 48 N C 1.982 177.523 175.510 0.052 0.000 1.019 48 N CA 0.941 54.015 53.050 0.039 0.000 0.856 48 N CB -0.255 38.251 38.487 0.031 0.000 0.993 48 N HN 0.543 nan 8.380 nan 0.000 0.426 49 A N 1.535 124.400 122.820 0.076 0.000 1.902 49 A HA -0.089 4.232 4.320 0.001 0.000 0.217 49 A C 2.169 179.824 177.584 0.119 0.000 1.181 49 A CA 0.986 53.082 52.037 0.100 0.000 0.623 49 A CB -0.671 18.435 19.000 0.177 0.000 0.818 49 A HN 0.164 nan 8.150 nan 0.000 0.443 50 L N -0.524 120.783 121.223 0.141 0.000 2.083 50 L HA -0.177 4.163 4.340 0.001 0.000 0.209 50 L C 2.485 179.407 176.870 0.086 0.000 1.083 50 L CA 1.177 56.098 54.840 0.135 0.000 0.752 50 L CB -0.602 41.518 42.059 0.102 0.000 0.899 50 L HN 0.400 nan 8.230 nan 0.000 0.433 51 I N 0.162 120.770 120.570 0.064 0.000 2.163 51 I HA -0.300 3.870 4.170 0.001 0.000 0.243 51 I C 2.832 178.975 176.117 0.043 0.000 1.085 51 I CA 1.340 62.670 61.300 0.049 0.000 1.347 51 I CB -0.562 37.461 38.000 0.038 0.000 1.044 51 I HN 0.194 nan 8.210 nan 0.000 0.408 52 A N 0.372 123.214 122.820 0.037 0.000 1.972 52 A HA -0.132 4.189 4.320 0.001 0.000 0.219 52 A C 2.461 180.052 177.584 0.012 0.000 1.169 52 A CA 1.588 53.636 52.037 0.019 0.000 0.635 52 A CB -0.881 18.125 19.000 0.009 0.000 0.810 52 A HN 0.256 nan 8.150 nan 0.000 0.446 53 V N -0.646 119.284 119.914 0.026 0.000 2.261 53 V HA -0.212 3.909 4.120 0.001 0.000 0.246 53 V C 2.797 178.911 176.094 0.032 0.000 1.047 53 V CA 2.339 64.651 62.300 0.021 0.000 1.015 53 V CB -0.718 31.147 31.823 0.071 0.000 0.642 53 V HN 0.651 nan 8.190 nan 0.000 0.446 54 S N -0.481 115.250 115.700 0.052 0.000 2.419 54 S HA -0.176 4.295 4.470 0.001 0.000 0.235 54 S C 2.020 176.649 174.600 0.048 0.000 1.019 54 S CA 1.549 59.785 58.200 0.060 0.000 0.982 54 S CB -0.268 62.978 63.200 0.077 0.000 0.789 54 S HN 0.615 nan 8.310 nan 0.000 0.490 55 A N 0.483 123.324 122.820 0.036 0.000 1.929 55 A HA 0.075 4.396 4.320 0.001 0.000 0.216 55 A C 2.262 179.853 177.584 0.012 0.000 1.176 55 A CA 1.386 53.440 52.037 0.029 0.000 0.628 55 A CB -0.783 18.229 19.000 0.020 0.000 0.816 55 A HN 0.435 nan 8.150 nan 0.000 0.444 56 V N -0.082 119.833 119.914 0.001 0.000 2.407 56 V HA -0.219 3.902 4.120 0.001 0.000 0.248 56 V C 2.610 178.712 176.094 0.013 0.000 1.055 56 V CA 1.977 64.269 62.300 -0.015 0.000 1.049 56 V CB -0.679 31.141 31.823 -0.005 0.000 0.662 56 V HN 0.524 nan 8.190 nan 0.000 0.455 57 V N 0.179 120.106 119.914 0.022 0.000 2.667 57 V HA -0.051 4.070 4.120 0.001 0.000 0.252 57 V C 2.435 178.544 176.094 0.024 0.000 1.065 57 V CA 1.841 64.138 62.300 -0.004 0.000 1.083 57 V CB -0.369 31.351 31.823 -0.171 0.000 0.692 57 V HN 0.413 nan 8.190 nan 0.000 0.468 58 A N 0.501 123.353 122.820 0.053 0.000 1.883 58 A HA -0.180 4.141 4.320 0.001 0.000 0.217 58 A C 2.352 180.019 177.584 0.138 0.000 1.186 58 A CA 2.757 54.871 52.037 0.127 0.000 0.624 58 A CB -1.339 17.724 19.000 0.104 0.000 0.822 58 A HN 0.583 nan 8.150 nan 0.000 0.444 59 T N -0.832 113.748 114.554 0.043 0.000 2.674 59 T HA -0.144 4.207 4.350 0.001 0.000 0.265 59 T C 1.888 176.592 174.700 0.007 0.000 1.039 59 T CA 1.512 63.603 62.100 -0.016 0.000 1.150 59 T CB -0.525 68.266 68.868 -0.127 0.000 0.864 59 T HN 0.571 nan 8.240 nan 0.000 0.427 60 H N 0.037 119.146 119.070 0.065 0.000 2.319 60 H HA -0.055 4.501 4.556 0.001 0.000 0.297 60 H C 2.118 177.513 175.328 0.112 0.000 1.097 60 H CA 1.411 57.499 56.048 0.066 0.000 1.285 60 H CB -0.839 28.951 29.762 0.047 0.000 1.368 60 H HN 0.306 nan 8.280 nan 0.000 0.495 61 F N 1.848 121.873 119.950 0.125 0.000 2.202 61 F HA -0.233 4.295 4.527 0.001 0.000 0.301 61 F C 2.757 178.655 175.800 0.163 0.000 1.082 61 F CA 1.680 59.763 58.000 0.138 0.000 1.313 61 F CB -0.288 38.794 39.000 0.137 0.000 1.024 61 F HN 0.133 nan 8.300 nan 0.000 0.495 62 Q N -0.452 119.449 119.800 0.167 0.000 2.030 62 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 62 Q C 2.063 178.044 176.000 -0.031 0.000 0.986 62 Q CA 2.906 58.754 55.803 0.075 0.000 0.843 62 Q CB -0.367 28.429 28.738 0.096 0.000 0.904 62 Q HN 0.382 nan 8.270 nan 0.000 0.420 63 T N 1.160 115.712 114.554 -0.004 0.000 2.737 63 T HA -0.136 4.214 4.350 0.001 0.000 0.265 63 T C 1.769 176.393 174.700 -0.127 0.000 1.038 63 T CA 1.399 63.475 62.100 -0.039 0.000 1.144 63 T CB -0.345 68.547 68.868 0.041 0.000 0.866 63 T HN 0.549 nan 8.240 nan 0.000 0.434 64 I N 0.724 121.232 120.570 -0.103 0.000 2.439 64 I HA 0.038 4.209 4.170 0.001 0.000 0.251 64 I C 2.510 178.381 176.117 -0.411 0.000 1.139 64 I CA 1.175 62.381 61.300 -0.157 0.000 1.438 64 I CB -0.333 37.677 38.000 0.017 0.000 1.085 64 I HN 0.158 nan 8.210 nan 0.000 0.427 65 A N 1.290 123.776 122.820 -0.556 0.000 1.933 65 A HA -0.068 4.253 4.320 0.001 0.000 0.218 65 A C 2.555 179.498 177.584 -1.069 0.000 1.175 65 A CA 1.702 53.236 52.037 -0.838 0.000 0.628 65 A CB -1.168 17.506 19.000 -0.544 0.000 0.814 65 A HN 0.624 nan 8.150 nan 0.000 0.444 66 A N -0.012 122.336 122.820 -0.787 0.000 1.908 66 A HA 0.107 4.428 4.320 0.001 0.000 0.218 66 A C 2.519 179.713 177.584 -0.650 0.000 1.181 66 A CA 2.253 53.813 52.037 -0.795 0.000 0.627 66 A CB -1.076 17.716 19.000 -0.347 0.000 0.818 66 A HN 1.068 nan 8.150 nan 0.000 0.445 67 A N 0.454 122.974 122.820 -0.499 0.000 1.865 67 A HA -0.223 4.098 4.320 0.001 0.000 0.217 67 A C 1.707 179.007 177.584 -0.473 0.000 1.191 67 A CA 1.861 53.669 52.037 -0.383 0.000 0.623 67 A CB -0.843 17.990 19.000 -0.278 0.000 0.826 67 A HN 0.642 nan 8.150 nan 0.000 0.444 68 N N -0.214 118.058 118.700 -0.714 0.000 2.501 68 N HA 0.096 4.837 4.740 0.001 0.000 0.195 68 N C -0.110 174.894 175.510 -0.844 0.000 1.213 68 N CA 0.654 53.175 53.050 -0.881 0.000 0.864 68 N CB 0.038 37.553 38.487 -1.620 0.000 0.999 68 N HN 0.462 nan 8.380 nan 0.000 0.454 69 D N -0.499 119.460 120.400 -0.734 0.000 2.811 69 D HA -0.287 4.354 4.640 0.001 0.000 0.231 69 D C -0.764 175.310 176.300 -0.376 0.000 1.157 69 D CA 0.651 54.332 54.000 -0.531 0.000 0.716 69 D CB -1.342 39.314 40.800 -0.240 0.000 1.077 69 D HN 0.462 nan 8.370 nan 0.000 0.428 70 Y N -4.432 115.588 120.300 -0.466 0.000 4.798 70 Y HA -0.315 4.236 4.550 0.001 0.000 0.237 70 Y C 1.192 177.167 175.900 0.125 0.000 1.017 70 Y CA 0.935 58.913 58.100 -0.204 0.000 2.010 70 Y CB -2.328 36.111 38.460 -0.035 0.000 1.582 70 Y HN 0.355 nan 8.280 nan 0.000 0.621 71 W N 0.000 121.337 121.300 0.062 0.000 0.000 71 W HA 0.000 4.660 4.660 0.001 0.000 0.000 71 W CA 0.000 57.379 57.345 0.056 0.000 0.000 71 W CB 0.000 29.499 29.460 0.065 0.000 0.000 71 W HN 0.000 nan 8.180 nan 0.000 0.000