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 2g38_1_A DATA FIRST_RESID 8 DATA SEQUENCE PEALTVAATE VRRIRDRAIQ SDAQVAPMTT AVRPPAADLV SEKAATFLVE DATA SEQUENCE YARKYRQTIA AAAVVLEEFA HALTTGA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.000 8 P C 0.000 177.285 177.300 -0.026 0.000 0.000 8 P CA 0.000 63.088 63.100 -0.020 0.000 0.000 8 P CB 0.000 31.688 31.700 -0.020 0.000 0.000 9 E N 0.989 121.176 120.200 -0.023 0.000 2.153 9 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 9 E C 1.758 178.340 176.600 -0.030 0.000 0.988 9 E CA 1.306 57.691 56.400 -0.026 0.000 0.811 9 E CB 0.034 29.722 29.700 -0.020 0.000 0.746 9 E HN 0.594 nan 8.360 nan 0.000 0.466 10 A N 1.336 124.141 122.820 -0.025 0.000 1.986 10 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 10 A C 2.161 179.721 177.584 -0.039 0.000 1.171 10 A CA 1.167 53.188 52.037 -0.026 0.000 0.640 10 A CB -0.609 18.381 19.000 -0.017 0.000 0.811 10 A HN 0.160 nan 8.150 nan 0.000 0.451 11 L N -1.001 120.194 121.223 -0.047 0.000 2.093 11 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 11 L C 2.743 179.558 176.870 -0.092 0.000 1.085 11 L CA 1.694 56.490 54.840 -0.073 0.000 0.755 11 L CB -0.880 41.137 42.059 -0.071 0.000 0.904 11 L HN 0.369 nan 8.230 nan 0.000 0.435 12 T N -0.599 113.911 114.554 -0.073 0.000 2.821 12 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 12 T C 2.040 176.701 174.700 -0.064 0.000 1.046 12 T CA 1.108 63.164 62.100 -0.072 0.000 1.139 12 T CB -0.259 68.577 68.868 -0.055 0.000 0.871 12 T HN 0.046 nan 8.240 nan 0.000 0.454 13 V N 2.139 122.022 119.914 -0.051 0.000 2.255 13 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 13 V C 2.993 179.057 176.094 -0.050 0.000 1.051 13 V CA 1.848 64.124 62.300 -0.040 0.000 1.018 13 V CB -1.439 30.367 31.823 -0.028 0.000 0.641 13 V HN 0.549 nan 8.190 nan 0.000 0.445 14 A N 0.192 122.975 122.820 -0.063 0.000 1.873 14 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 14 A C 2.465 179.976 177.584 -0.121 0.000 1.193 14 A CA 2.672 54.660 52.037 -0.081 0.000 0.629 14 A CB -1.078 17.862 19.000 -0.099 0.000 0.826 14 A HN 0.661 nan 8.150 nan 0.000 0.447 15 A N -1.047 121.680 122.820 -0.155 0.000 1.948 15 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 15 A C 2.300 179.830 177.584 -0.090 0.000 1.177 15 A CA 2.533 54.473 52.037 -0.162 0.000 0.636 15 A CB -1.371 17.540 19.000 -0.149 0.000 0.815 15 A HN 0.505 nan 8.150 nan 0.000 0.449 16 T N -0.381 114.136 114.554 -0.063 0.000 2.777 16 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 16 T C 1.774 176.459 174.700 -0.025 0.000 1.040 16 T CA 1.465 63.543 62.100 -0.037 0.000 1.141 16 T CB -0.247 68.604 68.868 -0.029 0.000 0.868 16 T HN 0.643 nan 8.240 nan 0.000 0.444 17 E N 0.394 120.579 120.200 -0.026 0.000 2.077 17 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 17 E C 2.344 178.946 176.600 0.004 0.000 0.989 17 E CA 0.903 57.298 56.400 -0.008 0.000 0.800 17 E CB -0.169 29.529 29.700 -0.003 0.000 0.746 17 E HN 0.233 nan 8.360 nan 0.000 0.452 18 V N 0.912 120.821 119.914 -0.008 0.000 2.427 18 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 18 V C 2.187 178.295 176.094 0.023 0.000 1.051 18 V CA 1.689 64.004 62.300 0.025 0.000 1.048 18 V CB -0.392 31.427 31.823 -0.007 0.000 0.666 18 V HN 0.180 nan 8.190 nan 0.000 0.456 19 R N -0.375 120.124 120.500 -0.001 0.000 2.092 19 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 19 R C 2.525 178.830 176.300 0.008 0.000 1.119 19 R CA 1.448 57.551 56.100 0.005 0.000 0.970 19 R CB -0.349 29.948 30.300 -0.005 0.000 0.864 19 R HN 0.411 nan 8.270 nan 0.000 0.440 20 R N 0.969 121.473 120.500 0.007 0.000 2.075 20 R HA -0.086 4.253 4.340 -0.000 0.000 0.232 20 R C 2.052 178.361 176.300 0.015 0.000 1.126 20 R CA 1.345 57.450 56.100 0.009 0.000 0.963 20 R CB -0.176 30.129 30.300 0.007 0.000 0.858 20 R HN 0.174 nan 8.270 nan 0.000 0.435 21 I N 0.438 121.022 120.570 0.022 0.000 2.286 21 I HA -0.277 3.892 4.170 -0.000 0.000 0.248 21 I C 2.832 178.965 176.117 0.026 0.000 1.115 21 I CA 1.078 62.396 61.300 0.029 0.000 1.392 21 I CB -0.336 37.690 38.000 0.043 0.000 1.065 21 I HN 0.241 nan 8.210 nan 0.000 0.418 22 R N 1.041 121.557 120.500 0.026 0.000 2.070 22 R HA -0.199 4.141 4.340 -0.000 0.000 0.233 22 R C 1.828 178.134 176.300 0.010 0.000 1.137 22 R CA 2.072 58.182 56.100 0.018 0.000 0.945 22 R CB -0.349 29.962 30.300 0.019 0.000 0.845 22 R HN 0.307 nan 8.270 nan 0.000 0.430 23 D N 0.038 120.444 120.400 0.010 0.000 2.133 23 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 23 D C 1.960 178.266 176.300 0.010 0.000 0.997 23 D CA 1.258 55.262 54.000 0.007 0.000 0.840 23 D CB -0.249 40.556 40.800 0.007 0.000 0.947 23 D HN 0.292 nan 8.370 nan 0.000 0.452 24 R N 0.485 120.993 120.500 0.014 0.000 2.115 24 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 24 R C 2.046 178.358 176.300 0.021 0.000 1.100 24 R CA 1.179 57.290 56.100 0.017 0.000 0.980 24 R CB -0.005 30.307 30.300 0.019 0.000 0.875 24 R HN 0.091 nan 8.270 nan 0.000 0.445 25 A N 1.416 124.247 122.820 0.018 0.000 1.872 25 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 25 A C 2.083 179.675 177.584 0.012 0.000 1.187 25 A CA 1.431 53.479 52.037 0.018 0.000 0.614 25 A CB -0.563 18.441 19.000 0.006 0.000 0.826 25 A HN 0.511 nan 8.150 nan 0.000 0.442 26 I N -1.826 118.743 120.570 -0.001 0.000 2.394 26 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 26 I C 2.100 178.222 176.117 0.008 0.000 1.136 26 I CA 1.980 63.276 61.300 -0.006 0.000 1.425 26 I CB -0.699 37.293 38.000 -0.013 0.000 1.079 26 I HN 0.341 nan 8.210 nan 0.000 0.425 27 Q N 1.348 121.156 119.800 0.013 0.000 2.020 27 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 27 Q C 2.539 178.555 176.000 0.026 0.000 0.982 27 Q CA 2.533 58.346 55.803 0.017 0.000 0.838 27 Q CB -0.248 28.499 28.738 0.015 0.000 0.899 27 Q HN 0.820 nan 8.270 nan 0.000 0.423 28 S N 0.627 116.347 115.700 0.034 0.000 2.368 28 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 28 S C 1.570 176.209 174.600 0.065 0.000 1.030 28 S CA 1.632 59.859 58.200 0.046 0.000 0.999 28 S CB -0.428 62.803 63.200 0.052 0.000 0.844 28 S HN 0.443 nan 8.310 nan 0.000 0.459 29 D N 2.505 122.950 120.400 0.076 0.000 2.084 29 D HA -0.066 4.574 4.640 -0.000 0.000 0.194 29 D C 2.073 178.416 176.300 0.072 0.000 0.990 29 D CA 1.676 55.739 54.000 0.106 0.000 0.826 29 D CB -0.693 40.143 40.800 0.060 0.000 0.971 29 D HN 0.464 nan 8.370 nan 0.000 0.453 30 A N -0.465 122.379 122.820 0.040 0.000 2.019 30 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 30 A C 2.206 179.808 177.584 0.030 0.000 1.164 30 A CA 1.764 53.818 52.037 0.028 0.000 0.644 30 A CB -0.844 18.165 19.000 0.016 0.000 0.805 30 A HN 0.344 nan 8.150 nan 0.000 0.449 31 Q N -0.051 119.768 119.800 0.032 0.000 2.167 31 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 31 Q C 1.764 177.781 176.000 0.029 0.000 0.970 31 Q CA 2.083 57.903 55.803 0.027 0.000 0.855 31 Q CB -0.337 28.417 28.738 0.026 0.000 0.911 31 Q HN 0.710 nan 8.270 nan 0.000 0.438 32 V N -3.659 116.277 119.914 0.038 0.000 3.643 32 V HA 0.453 4.573 4.120 -0.000 0.000 0.280 32 V C 1.826 177.943 176.094 0.038 0.000 1.351 32 V CA 0.713 63.033 62.300 0.034 0.000 1.073 32 V CB -0.403 31.437 31.823 0.030 0.000 0.863 32 V HN 0.206 nan 8.190 nan 0.000 0.436 33 A N 2.383 125.231 122.820 0.047 0.000 1.903 33 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 33 A C 0.811 178.415 177.584 0.033 0.000 1.191 33 A CA 2.392 54.457 52.037 0.046 0.000 0.638 33 A CB -2.075 16.949 19.000 0.041 0.000 0.823 33 A HN 0.648 nan 8.150 nan 0.000 0.451 34 P HA -0.175 nan 4.420 nan 0.000 0.221 34 P C 1.261 178.574 177.300 0.021 0.000 1.145 34 P CA 1.456 64.569 63.100 0.021 0.000 0.795 34 P CB -0.185 31.526 31.700 0.017 0.000 0.775 35 M N -0.799 118.814 119.600 0.023 0.000 2.556 35 M HA 0.029 4.509 4.480 -0.000 0.000 0.259 35 M C 2.241 178.557 176.300 0.026 0.000 1.175 35 M CA 2.061 57.374 55.300 0.021 0.000 1.202 35 M CB -2.431 30.180 32.600 0.017 0.000 1.298 35 M HN -0.033 nan 8.290 nan 0.000 0.492 36 T N -0.638 113.934 114.554 0.029 0.000 2.833 36 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 36 T C 1.766 176.493 174.700 0.045 0.000 1.054 36 T CA 2.080 64.202 62.100 0.036 0.000 1.135 36 T CB -1.159 67.729 68.868 0.033 0.000 0.869 36 T HN 0.530 nan 8.240 nan 0.000 0.466 37 T N -0.919 113.659 114.554 0.040 0.000 3.081 37 T HA 0.515 4.865 4.350 -0.000 0.000 0.255 37 T C 1.746 176.465 174.700 0.031 0.000 1.113 37 T CA 0.283 62.405 62.100 0.037 0.000 1.082 37 T CB -0.201 68.686 68.868 0.031 0.000 0.939 37 T HN 0.481 nan 8.240 nan 0.000 0.506 38 A N 1.189 124.027 122.820 0.029 0.000 2.415 38 A HA 0.590 4.909 4.320 -0.000 0.000 0.248 38 A C 0.636 178.236 177.584 0.026 0.000 1.299 38 A CA -0.454 51.598 52.037 0.025 0.000 0.899 38 A CB -0.301 18.711 19.000 0.020 0.000 0.997 38 A HN 0.376 nan 8.150 nan 0.000 0.506 39 V N 2.961 122.895 119.914 0.033 0.000 2.458 39 V HA 0.059 4.179 4.120 -0.000 0.000 0.287 39 V C 0.297 176.410 176.094 0.031 0.000 1.009 39 V CA 0.155 62.476 62.300 0.034 0.000 1.091 39 V CB -0.226 31.625 31.823 0.046 0.000 0.960 39 V HN 0.480 nan 8.190 nan 0.000 0.476 40 R N 5.341 125.855 120.500 0.024 0.000 2.536 40 R HA 0.471 4.811 4.340 -0.000 0.000 0.279 40 R C -2.580 173.732 176.300 0.020 0.000 1.001 40 R CA -2.519 53.594 56.100 0.021 0.000 1.027 40 R CB 0.397 30.707 30.300 0.016 0.000 1.096 40 R HN 0.371 nan 8.270 nan 0.000 0.502 41 P HA 0.145 nan 4.420 nan 0.000 0.271 41 P C -1.795 175.512 177.300 0.010 0.000 1.220 41 P CA -1.051 62.059 63.100 0.016 0.000 0.768 41 P CB 0.216 31.925 31.700 0.015 0.000 0.848 42 P HA -0.086 nan 4.420 nan 0.000 0.218 42 P C 0.110 177.412 177.300 0.003 0.000 1.148 42 P CA 1.545 64.647 63.100 0.004 0.000 0.822 42 P CB 0.191 31.891 31.700 0.000 0.000 0.784 43 A N -1.986 120.836 122.820 0.003 0.000 2.533 43 A HA 0.711 5.031 4.320 -0.000 0.000 0.293 43 A C 0.507 178.093 177.584 0.004 0.000 1.228 43 A CA 0.011 52.049 52.037 0.002 0.000 0.689 43 A CB 0.293 19.293 19.000 -0.000 0.000 1.303 43 A HN -0.105 nan 8.150 nan 0.000 0.444 44 A N -0.025 122.797 122.820 0.003 0.000 2.218 44 A HA 0.236 4.556 4.320 -0.000 0.000 0.209 44 A C 0.654 178.240 177.584 0.003 0.000 1.168 44 A CA 0.916 52.956 52.037 0.004 0.000 0.804 44 A CB -0.727 18.275 19.000 0.003 0.000 0.834 44 A HN 0.844 nan 8.150 nan 0.000 0.482 45 D N -0.811 119.590 120.400 0.002 0.000 2.360 45 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 45 D C 0.866 177.167 176.300 0.002 0.000 1.184 45 D CA -0.525 53.475 54.000 0.001 0.000 0.930 45 D CB 0.921 41.720 40.800 -0.002 0.000 1.161 45 D HN -0.034 nan 8.370 nan 0.000 0.447 46 L N 1.557 122.781 121.223 0.002 0.000 2.083 46 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 46 L C 2.440 179.311 176.870 0.002 0.000 1.083 46 L CA 1.102 55.944 54.840 0.004 0.000 0.752 46 L CB -0.269 41.792 42.059 0.003 0.000 0.899 46 L HN 0.425 nan 8.230 nan 0.000 0.433 47 V N -1.673 118.238 119.914 -0.005 0.000 2.261 47 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 47 V C 2.499 178.587 176.094 -0.009 0.000 1.047 47 V CA 1.854 64.146 62.300 -0.012 0.000 1.015 47 V CB -0.728 31.083 31.823 -0.019 0.000 0.642 47 V HN 0.421 nan 8.190 nan 0.000 0.446 48 S N -0.352 115.345 115.700 -0.005 0.000 2.365 48 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 48 S C 1.934 176.539 174.600 0.010 0.000 1.039 48 S CA 2.009 60.209 58.200 -0.001 0.000 1.033 48 S CB -0.357 62.843 63.200 0.001 0.000 0.887 48 S HN 0.705 nan 8.310 nan 0.000 0.447 49 E N 0.763 120.971 120.200 0.013 0.000 2.072 49 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 49 E C 2.165 178.786 176.600 0.034 0.000 0.985 49 E CA 0.907 57.320 56.400 0.022 0.000 0.801 49 E CB -0.116 29.595 29.700 0.019 0.000 0.750 49 E HN 0.440 nan 8.360 nan 0.000 0.452 50 K N 0.589 121.007 120.400 0.030 0.000 2.097 50 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 50 K C 2.174 178.815 176.600 0.068 0.000 1.050 50 K CA 0.968 57.284 56.287 0.048 0.000 0.938 50 K CB -0.083 32.434 32.500 0.028 0.000 0.718 50 K HN 0.038 nan 8.250 nan 0.000 0.442 51 A N 1.561 124.398 122.820 0.029 0.000 1.877 51 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 51 A C 2.387 180.019 177.584 0.081 0.000 1.186 51 A CA 1.907 53.955 52.037 0.019 0.000 0.620 51 A CB -0.782 18.206 19.000 -0.021 0.000 0.822 51 A HN 0.324 nan 8.150 nan 0.000 0.443 52 A N -1.137 121.721 122.820 0.063 0.000 1.933 52 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 52 A C 2.300 179.938 177.584 0.090 0.000 1.175 52 A CA 2.297 54.374 52.037 0.068 0.000 0.628 52 A CB -1.231 17.796 19.000 0.044 0.000 0.814 52 A HN 0.440 nan 8.150 nan 0.000 0.444 53 T N -0.908 113.703 114.554 0.095 0.000 2.708 53 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 53 T C 1.621 176.397 174.700 0.127 0.000 1.037 53 T CA 1.525 63.681 62.100 0.092 0.000 1.146 53 T CB -0.427 68.490 68.868 0.082 0.000 0.865 53 T HN 0.484 nan 8.240 nan 0.000 0.435 54 F N 1.702 121.662 119.950 0.018 0.000 2.069 54 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 54 F C 2.003 177.835 175.800 0.054 0.000 1.113 54 F CA 1.308 59.321 58.000 0.023 0.000 1.214 54 F CB -0.389 38.599 39.000 -0.020 0.000 0.978 54 F HN 0.039 nan 8.300 nan 0.000 0.474 55 L N -0.558 120.864 121.223 0.332 0.000 2.042 55 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 55 L C 2.354 179.311 176.870 0.145 0.000 1.076 55 L CA 1.160 56.143 54.840 0.239 0.000 0.749 55 L CB -0.961 41.199 42.059 0.169 0.000 0.893 55 L HN 0.077 nan 8.230 nan 0.000 0.432 56 V N -0.277 119.694 119.914 0.094 0.000 2.295 56 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 56 V C 2.540 178.652 176.094 0.031 0.000 1.049 56 V CA 1.688 64.023 62.300 0.058 0.000 1.024 56 V CB -0.492 31.357 31.823 0.044 0.000 0.648 56 V HN 0.461 nan 8.190 nan 0.000 0.447 57 E N -0.748 119.447 120.200 -0.009 0.000 2.106 57 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 57 E C 2.037 178.601 176.600 -0.060 0.000 0.984 57 E CA 1.311 57.676 56.400 -0.058 0.000 0.806 57 E CB -0.514 29.113 29.700 -0.121 0.000 0.750 57 E HN 0.720 nan 8.360 nan 0.000 0.458 58 Y N 1.619 121.776 120.300 -0.238 0.000 2.181 58 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 58 Y C 2.408 178.291 175.900 -0.029 0.000 1.146 58 Y CA 1.384 59.373 58.100 -0.185 0.000 1.164 58 Y CB -0.422 37.929 38.460 -0.182 0.000 0.982 58 Y HN 0.037 nan 8.280 nan 0.000 0.515 59 A N 0.143 123.014 122.820 0.084 0.000 1.933 59 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 59 A C 2.297 179.920 177.584 0.064 0.000 1.175 59 A CA 1.721 53.797 52.037 0.065 0.000 0.628 59 A CB -0.516 18.529 19.000 0.075 0.000 0.814 59 A HN 0.497 nan 8.150 nan 0.000 0.444 60 R N -0.275 120.237 120.500 0.020 0.000 2.075 60 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 60 R C 2.111 178.391 176.300 -0.034 0.000 1.126 60 R CA 1.519 57.618 56.100 -0.002 0.000 0.963 60 R CB -0.249 30.044 30.300 -0.012 0.000 0.858 60 R HN 0.464 nan 8.270 nan 0.000 0.435 61 K N -0.331 120.027 120.400 -0.071 0.000 2.211 61 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 61 K C 1.880 178.413 176.600 -0.111 0.000 1.050 61 K CA 1.188 57.413 56.287 -0.104 0.000 0.945 61 K CB -0.151 32.267 32.500 -0.137 0.000 0.732 61 K HN 0.201 nan 8.250 nan 0.000 0.451 62 Y N 1.916 122.079 120.300 -0.229 0.000 2.163 62 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 62 Y C 2.050 177.882 175.900 -0.112 0.000 1.136 62 Y CA 1.328 59.310 58.100 -0.196 0.000 1.147 62 Y CB 0.044 38.376 38.460 -0.214 0.000 0.987 62 Y HN -0.116 nan 8.280 nan 0.000 0.509 63 R N 0.071 120.507 120.500 -0.107 0.000 2.105 63 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 63 R C 2.222 178.406 176.300 -0.195 0.000 1.135 63 R CA 1.908 57.913 56.100 -0.158 0.000 0.967 63 R CB -0.371 29.912 30.300 -0.027 0.000 0.861 63 R HN 0.568 nan 8.270 nan 0.000 0.442 64 Q N -0.529 119.180 119.800 -0.152 0.000 2.119 64 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 64 Q C 1.986 177.889 176.000 -0.162 0.000 0.972 64 Q CA 1.673 57.398 55.803 -0.129 0.000 0.847 64 Q CB -0.015 28.667 28.738 -0.093 0.000 0.903 64 Q HN 0.308 nan 8.270 nan 0.000 0.433 65 T N 1.689 116.114 114.554 -0.215 0.000 2.746 65 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 65 T C 1.804 176.353 174.700 -0.251 0.000 1.039 65 T CA 0.969 62.941 62.100 -0.215 0.000 1.142 65 T CB -0.165 68.572 68.868 -0.219 0.000 0.866 65 T HN 0.297 nan 8.240 nan 0.000 0.444 66 I N 0.796 121.132 120.570 -0.389 0.000 2.315 66 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 66 I C 2.563 178.572 176.117 -0.181 0.000 1.117 66 I CA 1.030 62.136 61.300 -0.323 0.000 1.404 66 I CB -0.324 37.413 38.000 -0.439 0.000 1.071 66 I HN 0.214 nan 8.210 nan 0.000 0.419 67 A N 0.826 123.549 122.820 -0.160 0.000 1.933 67 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 67 A C 2.453 179.990 177.584 -0.079 0.000 1.175 67 A CA 1.673 53.651 52.037 -0.099 0.000 0.628 67 A CB -0.930 18.019 19.000 -0.085 0.000 0.814 67 A HN 0.570 nan 8.150 nan 0.000 0.444 68 A N -0.243 122.524 122.820 -0.088 0.000 1.930 68 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 68 A C 2.453 180.003 177.584 -0.056 0.000 1.175 68 A CA 1.811 53.809 52.037 -0.066 0.000 0.627 68 A CB -0.875 18.085 19.000 -0.068 0.000 0.815 68 A HN 1.019 nan 8.150 nan 0.000 0.443 69 A N -0.175 122.602 122.820 -0.071 0.000 1.969 69 A HA 0.215 4.535 4.320 -0.000 0.000 0.218 69 A C 2.430 179.997 177.584 -0.029 0.000 1.169 69 A CA 1.826 53.832 52.037 -0.052 0.000 0.635 69 A CB -0.809 18.150 19.000 -0.067 0.000 0.810 69 A HN 0.945 nan 8.150 nan 0.000 0.445 70 A N -0.481 122.316 122.820 -0.038 0.000 1.873 70 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 70 A C 2.209 179.791 177.584 -0.004 0.000 1.186 70 A CA 1.631 53.657 52.037 -0.018 0.000 0.616 70 A CB -0.976 18.006 19.000 -0.029 0.000 0.823 70 A HN 0.346 nan 8.150 nan 0.000 0.442 71 V N -0.231 119.674 119.914 -0.015 0.000 2.252 71 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 71 V C 2.605 178.707 176.094 0.014 0.000 1.056 71 V CA 2.255 64.550 62.300 -0.008 0.000 1.022 71 V CB -0.870 30.941 31.823 -0.021 0.000 0.641 71 V HN 0.379 nan 8.190 nan 0.000 0.445 72 V N -0.690 119.232 119.914 0.012 0.000 2.287 72 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 72 V C 2.377 178.525 176.094 0.091 0.000 1.053 72 V CA 1.920 64.239 62.300 0.032 0.000 1.027 72 V CB -0.620 31.203 31.823 -0.001 0.000 0.646 72 V HN 0.387 nan 8.190 nan 0.000 0.447 73 L N -0.154 121.121 121.223 0.086 0.000 2.042 73 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 73 L C 2.462 179.418 176.870 0.144 0.000 1.076 73 L CA 1.827 56.754 54.840 0.145 0.000 0.749 73 L CB -1.065 41.049 42.059 0.090 0.000 0.893 73 L HN 0.433 nan 8.230 nan 0.000 0.432 74 E N -0.894 119.356 120.200 0.083 0.000 2.072 74 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 74 E C 2.034 178.689 176.600 0.091 0.000 0.985 74 E CA 1.031 57.468 56.400 0.063 0.000 0.801 74 E CB -0.064 29.652 29.700 0.026 0.000 0.750 74 E HN 0.566 nan 8.360 nan 0.000 0.452 75 E N 0.308 120.566 120.200 0.096 0.000 2.085 75 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 75 E C 1.896 178.624 176.600 0.213 0.000 0.994 75 E CA 0.882 57.355 56.400 0.121 0.000 0.801 75 E CB -0.183 29.567 29.700 0.084 0.000 0.743 75 E HN 0.161 nan 8.360 nan 0.000 0.453 76 F N 1.595 121.571 119.950 0.044 0.000 2.102 76 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 76 F C 2.183 178.007 175.800 0.040 0.000 1.105 76 F CA 1.376 59.397 58.000 0.036 0.000 1.239 76 F CB -0.629 38.382 39.000 0.018 0.000 0.991 76 F HN -0.073 nan 8.300 nan 0.000 0.474 77 A N -0.608 122.138 122.820 -0.123 0.000 1.933 77 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 77 A C 2.398 179.913 177.584 -0.116 0.000 1.175 77 A CA 1.687 53.585 52.037 -0.231 0.000 0.628 77 A CB -1.433 17.506 19.000 -0.102 0.000 0.814 77 A HN 0.679 nan 8.150 nan 0.000 0.444 78 H N -0.039 118.982 119.070 -0.081 0.000 2.389 78 H HA 0.002 4.557 4.556 -0.000 0.000 0.299 78 H C 2.147 177.447 175.328 -0.047 0.000 1.081 78 H CA 1.396 57.415 56.048 -0.049 0.000 1.345 78 H CB -0.062 29.691 29.762 -0.016 0.000 1.393 78 H HN 0.416 nan 8.280 nan 0.000 0.520 79 A N 0.927 123.744 122.820 -0.005 0.000 2.067 79 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 79 A C 2.664 180.176 177.584 -0.119 0.000 1.158 79 A CA 0.752 52.773 52.037 -0.027 0.000 0.661 79 A CB -0.511 18.559 19.000 0.117 0.000 0.801 79 A HN 0.413 nan 8.150 nan 0.000 0.452 80 L N -1.498 119.600 121.223 -0.208 0.000 2.162 80 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 80 L C 2.672 179.435 176.870 -0.178 0.000 1.086 80 L CA 1.456 56.166 54.840 -0.217 0.000 0.778 80 L CB -0.688 41.177 42.059 -0.324 0.000 0.928 80 L HN 0.283 nan 8.230 nan 0.000 0.446 81 T N -0.987 113.445 114.554 -0.204 0.000 2.706 81 T HA -0.138 4.212 4.350 -0.000 0.000 0.255 81 T C 1.963 176.541 174.700 -0.202 0.000 1.048 81 T CA 1.924 63.917 62.100 -0.179 0.000 1.153 81 T CB -0.294 68.482 68.868 -0.154 0.000 0.865 81 T HN 0.478 nan 8.240 nan 0.000 0.414 82 T N 0.331 114.683 114.554 -0.337 0.000 2.915 82 T HA 0.035 4.385 4.350 -0.000 0.000 0.269 82 T C 1.748 176.345 174.700 -0.172 0.000 1.071 82 T CA 1.097 63.029 62.100 -0.280 0.000 1.132 82 T CB -0.697 67.925 68.868 -0.410 0.000 0.878 82 T HN 0.352 nan 8.240 nan 0.000 0.479 83 G N 1.042 109.743 108.800 -0.165 0.000 3.455 83 G HA2 0.582 4.542 3.960 -0.000 0.000 0.250 83 G HA3 0.582 4.542 3.960 -0.000 0.000 0.250 83 G C 0.021 174.875 174.900 -0.076 0.000 1.071 83 G CA -0.011 45.035 45.100 -0.089 0.000 1.812 83 G HN 0.914 nan 8.290 nan 0.000 0.643 84 A N 0.000 122.774 122.820 -0.077 0.000 0.000 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 84 A CA 0.000 52.001 52.037 -0.060 0.000 0.000 84 A CB 0.000 18.959 19.000 -0.069 0.000 0.000 84 A HN 0.000 nan 8.150 nan 0.000 0.000