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 3lz0_1_F DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 25 N HA 0.000 nan 4.740 nan 0.000 0.000 25 N C 0.000 175.518 175.510 0.013 0.000 0.000 25 N CA 0.000 53.056 53.050 0.009 0.000 0.000 25 N CB 0.000 38.493 38.487 0.009 0.000 0.000 26 I N 3.136 123.715 120.570 0.015 0.000 2.163 26 I HA -0.146 4.025 4.170 0.000 0.000 0.243 26 I C 1.416 177.546 176.117 0.020 0.000 1.085 26 I CA 1.775 63.088 61.300 0.021 0.000 1.347 26 I CB -0.681 37.333 38.000 0.023 0.000 1.044 26 I HN 0.319 nan 8.210 nan 0.000 0.408 27 Q N 0.186 119.995 119.800 0.015 0.000 2.576 27 Q HA -0.103 4.237 4.340 0.000 0.000 0.218 27 Q C 1.954 177.958 176.000 0.007 0.000 0.983 27 Q CA 1.014 56.824 55.803 0.011 0.000 0.920 27 Q CB -0.680 28.061 28.738 0.005 0.000 0.973 27 Q HN 0.611 nan 8.270 nan 0.000 0.528 28 G N 0.693 109.498 108.800 0.009 0.000 2.471 28 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 28 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 28 G C 0.833 175.740 174.900 0.011 0.000 1.125 28 G CA -0.161 44.944 45.100 0.008 0.000 0.775 28 G HN 0.208 nan 8.290 nan 0.000 0.548 29 I N 3.582 124.163 120.570 0.019 0.000 2.357 29 I HA 0.079 4.250 4.170 0.000 0.000 0.300 29 I C 1.107 177.239 176.117 0.026 0.000 1.159 29 I CA -0.337 60.979 61.300 0.027 0.000 1.339 29 I CB -1.167 36.855 38.000 0.036 0.000 1.458 29 I HN 0.012 nan 8.210 nan 0.000 0.577 30 T N 2.080 116.643 114.554 0.015 0.000 2.918 30 T HA 0.095 4.445 4.350 0.000 0.000 0.302 30 T C 1.314 176.014 174.700 -0.001 0.000 1.045 30 T CA -0.549 61.548 62.100 -0.006 0.000 1.114 30 T CB 1.729 70.589 68.868 -0.014 0.000 0.965 30 T HN 0.629 nan 8.240 nan 0.000 0.540 31 K N 2.195 122.546 120.400 -0.082 0.000 2.034 31 K HA -0.138 4.183 4.320 0.000 0.000 0.214 31 K C -0.643 175.944 176.600 -0.023 0.000 1.051 31 K CA 1.855 58.022 56.287 -0.201 0.000 0.931 31 K CB -1.268 30.921 32.500 -0.517 0.000 0.715 31 K HN 0.553 nan 8.250 nan 0.000 0.446 32 P HA -0.145 nan 4.420 nan 0.000 0.216 32 P C 1.133 178.461 177.300 0.047 0.000 1.150 32 P CA 1.902 65.013 63.100 0.017 0.000 0.837 32 P CB -0.126 31.571 31.700 -0.005 0.000 0.786 33 A N 0.324 123.168 122.820 0.039 0.000 1.877 33 A HA -0.156 4.164 4.320 0.000 0.000 0.216 33 A C 2.364 179.984 177.584 0.060 0.000 1.186 33 A CA 1.553 53.614 52.037 0.041 0.000 0.620 33 A CB -1.627 17.391 19.000 0.030 0.000 0.822 33 A HN 0.123 nan 8.150 nan 0.000 0.443 34 I N -1.196 119.435 120.570 0.101 0.000 2.335 34 I HA -0.262 3.909 4.170 0.000 0.000 0.251 34 I C 2.738 178.923 176.117 0.113 0.000 1.129 34 I CA 1.448 62.821 61.300 0.121 0.000 1.402 34 I CB -0.311 37.829 38.000 0.233 0.000 1.069 34 I HN 0.312 nan 8.210 nan 0.000 0.424 35 R N 0.723 121.324 120.500 0.169 0.000 2.066 35 R HA -0.091 4.249 4.340 0.000 0.000 0.232 35 R C 2.535 178.870 176.300 0.058 0.000 1.131 35 R CA 1.234 57.415 56.100 0.135 0.000 0.955 35 R CB -0.061 30.333 30.300 0.157 0.000 0.851 35 R HN 0.273 nan 8.270 nan 0.000 0.432 36 R N 0.233 120.761 120.500 0.047 0.000 2.091 36 R HA -0.144 4.196 4.340 0.000 0.000 0.238 36 R C 2.351 178.659 176.300 0.012 0.000 1.136 36 R CA 1.461 57.576 56.100 0.025 0.000 0.959 36 R CB -0.476 29.837 30.300 0.022 0.000 0.856 36 R HN 0.227 nan 8.270 nan 0.000 0.437 37 L N 0.161 121.390 121.223 0.010 0.000 2.046 37 L HA -0.163 4.178 4.340 0.000 0.000 0.208 37 L C 2.674 179.532 176.870 -0.019 0.000 1.077 37 L CA 1.339 56.173 54.840 -0.008 0.000 0.747 37 L CB -0.548 41.502 42.059 -0.015 0.000 0.896 37 L HN 0.242 nan 8.230 nan 0.000 0.432 38 A N -0.589 122.219 122.820 -0.019 0.000 2.015 38 A HA -0.123 4.197 4.320 0.000 0.000 0.219 38 A C 2.396 179.967 177.584 -0.021 0.000 1.163 38 A CA 0.950 52.967 52.037 -0.032 0.000 0.646 38 A CB -0.290 18.679 19.000 -0.051 0.000 0.806 38 A HN 0.215 nan 8.150 nan 0.000 0.448 39 R N -0.340 120.155 120.500 -0.007 0.000 2.062 39 R HA -0.097 4.243 4.340 0.000 0.000 0.231 39 R C 2.308 178.603 176.300 -0.007 0.000 1.136 39 R CA 1.614 57.711 56.100 -0.004 0.000 0.948 39 R CB -0.744 29.559 30.300 0.005 0.000 0.845 39 R HN 0.656 nan 8.270 nan 0.000 0.430 40 R N 0.431 120.927 120.500 -0.007 0.000 2.200 40 R HA -0.101 4.239 4.340 0.000 0.000 0.234 40 R C 1.942 178.232 176.300 -0.016 0.000 1.127 40 R CA 1.614 57.708 56.100 -0.009 0.000 0.989 40 R CB -0.437 29.858 30.300 -0.008 0.000 0.869 40 R HN 0.305 nan 8.270 nan 0.000 0.459 41 G N -1.245 107.542 108.800 -0.021 0.000 2.572 41 G HA2 0.068 4.028 3.960 0.000 0.000 0.216 41 G HA3 0.068 4.028 3.960 0.000 0.000 0.216 41 G C 0.945 175.830 174.900 -0.024 0.000 1.133 41 G CA 0.484 45.568 45.100 -0.027 0.000 0.791 41 G HN 0.561 nan 8.290 nan 0.000 0.538 42 G N -1.509 107.280 108.800 -0.019 0.000 2.159 42 G HA2 -0.208 3.752 3.960 0.000 0.000 0.227 42 G HA3 -0.208 3.752 3.960 0.000 0.000 0.227 42 G C 0.148 175.037 174.900 -0.018 0.000 0.986 42 G CA 0.033 45.123 45.100 -0.016 0.000 0.651 42 G HN 0.659 nan 8.290 nan 0.000 0.523 43 V N 1.114 121.015 119.914 -0.022 0.000 2.498 43 V HA 0.431 4.551 4.120 0.000 0.000 0.279 43 V C 1.499 177.582 176.094 -0.017 0.000 1.048 43 V CA 0.798 63.083 62.300 -0.025 0.000 0.967 43 V CB 1.632 33.432 31.823 -0.038 0.000 0.988 43 V HN 0.370 nan 8.190 nan 0.000 0.473 44 K N 3.763 124.154 120.400 -0.015 0.000 2.141 44 K HA 0.212 4.532 4.320 0.000 0.000 0.202 44 K C 0.968 177.565 176.600 -0.005 0.000 1.045 44 K CA 0.284 56.566 56.287 -0.008 0.000 0.971 44 K CB 0.382 32.879 32.500 -0.006 0.000 0.795 44 K HN 0.561 nan 8.250 nan 0.000 0.459 45 R N 0.884 121.377 120.500 -0.012 0.000 2.561 45 R HA 0.426 4.767 4.340 0.000 0.000 0.297 45 R C -1.453 174.832 176.300 -0.025 0.000 0.969 45 R CA -0.455 55.640 56.100 -0.008 0.000 0.879 45 R CB 1.298 31.595 30.300 -0.005 0.000 1.178 45 R HN 0.061 nan 8.270 nan 0.000 0.445 46 I N 2.666 123.224 120.570 -0.020 0.000 2.410 46 I HA 0.169 4.339 4.170 0.000 0.000 0.286 46 I C 0.271 176.364 176.117 -0.040 0.000 1.009 46 I CA -0.576 60.681 61.300 -0.072 0.000 1.111 46 I CB 1.995 39.915 38.000 -0.133 0.000 1.262 46 I HN 0.584 nan 8.210 nan 0.000 0.443 47 S N 3.975 119.637 115.700 -0.063 0.000 2.573 47 S HA 0.122 4.592 4.470 0.000 0.000 0.277 47 S C 1.474 176.081 174.600 0.012 0.000 1.346 47 S CA 0.381 58.569 58.200 -0.020 0.000 1.034 47 S CB 1.245 64.426 63.200 -0.032 0.000 0.879 47 S HN 0.829 nan 8.310 nan 0.000 0.528 48 G N 2.491 111.353 108.800 0.103 0.000 2.408 48 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 48 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 48 G C 1.198 176.222 174.900 0.207 0.000 1.150 48 G CA 0.795 46.030 45.100 0.225 0.000 0.776 48 G HN 0.678 nan 8.290 nan 0.000 0.542 49 L N 0.753 122.022 121.223 0.078 0.000 2.291 49 L HA 0.074 4.415 4.340 0.000 0.000 0.214 49 L C 2.594 179.469 176.870 0.009 0.000 1.120 49 L CA 0.025 54.896 54.840 0.051 0.000 0.799 49 L CB -0.210 41.863 42.059 0.022 0.000 0.925 49 L HN 0.080 nan 8.230 nan 0.000 0.446 50 I N -0.494 120.026 120.570 -0.084 0.000 2.113 50 I HA -0.373 3.798 4.170 0.000 0.000 0.242 50 I C 2.534 178.553 176.117 -0.162 0.000 1.064 50 I CA 2.098 63.284 61.300 -0.190 0.000 1.320 50 I CB -1.044 36.731 38.000 -0.376 0.000 1.028 50 I HN 0.242 nan 8.210 nan 0.000 0.406 51 Y N 1.077 121.374 120.300 -0.005 0.000 2.069 51 Y HA -0.273 4.277 4.550 0.000 0.000 0.278 51 Y C 2.766 178.664 175.900 -0.003 0.000 1.175 51 Y CA 1.601 59.698 58.100 -0.004 0.000 1.134 51 Y CB -0.570 37.888 38.460 -0.003 0.000 0.965 51 Y HN 0.184 nan 8.280 nan 0.000 0.498 52 E N 0.213 120.507 120.200 0.157 0.000 2.077 52 E HA -0.187 4.163 4.350 0.000 0.000 0.193 52 E C 2.135 178.763 176.600 0.046 0.000 0.989 52 E CA 0.970 57.421 56.400 0.085 0.000 0.800 52 E CB -0.227 29.514 29.700 0.068 0.000 0.746 52 E HN 0.518 nan 8.360 nan 0.000 0.452 53 E N 0.147 120.361 120.200 0.024 0.000 2.058 53 E HA -0.151 4.199 4.350 0.000 0.000 0.194 53 E C 2.128 178.727 176.600 -0.001 0.000 0.997 53 E CA 1.313 57.715 56.400 0.003 0.000 0.801 53 E CB -0.317 29.372 29.700 -0.018 0.000 0.746 53 E HN 0.210 nan 8.360 nan 0.000 0.450 54 T N 1.070 115.616 114.554 -0.013 0.000 2.685 54 T HA -0.216 4.135 4.350 0.000 0.000 0.268 54 T C 1.906 176.613 174.700 0.012 0.000 1.034 54 T CA 1.593 63.685 62.100 -0.013 0.000 1.149 54 T CB -0.146 68.710 68.868 -0.019 0.000 0.860 54 T HN 0.190 nan 8.240 nan 0.000 0.449 55 R N 0.098 120.618 120.500 0.033 0.000 2.066 55 R HA -0.019 4.321 4.340 0.000 0.000 0.232 55 R C 2.930 179.252 176.300 0.037 0.000 1.131 55 R CA 1.334 57.458 56.100 0.039 0.000 0.955 55 R CB -0.871 29.456 30.300 0.047 0.000 0.851 55 R HN 0.447 nan 8.270 nan 0.000 0.432 56 G N 0.867 109.686 108.800 0.032 0.000 2.446 56 G HA2 -0.252 3.709 3.960 0.000 0.000 0.217 56 G HA3 -0.252 3.709 3.960 0.000 0.000 0.217 56 G C 1.520 176.444 174.900 0.040 0.000 1.168 56 G CA 1.017 46.136 45.100 0.032 0.000 0.771 56 G HN 0.128 nan 8.290 nan 0.000 0.551 57 V N 0.920 120.853 119.914 0.032 0.000 2.252 57 V HA -0.200 3.920 4.120 0.000 0.000 0.249 57 V C 2.707 178.844 176.094 0.071 0.000 1.056 57 V CA 1.903 64.225 62.300 0.038 0.000 1.022 57 V CB -0.633 31.193 31.823 0.005 0.000 0.641 57 V HN 0.384 nan 8.190 nan 0.000 0.445 58 L N 0.153 121.408 121.223 0.053 0.000 2.083 58 L HA -0.146 4.194 4.340 0.000 0.000 0.209 58 L C 2.365 179.323 176.870 0.148 0.000 1.083 58 L CA 2.101 56.990 54.840 0.083 0.000 0.752 58 L CB -0.902 41.183 42.059 0.043 0.000 0.899 58 L HN 0.255 nan 8.230 nan 0.000 0.433 59 K N -0.744 119.714 120.400 0.095 0.000 1.991 59 K HA -0.158 4.163 4.320 0.000 0.000 0.212 59 K C 1.959 178.610 176.600 0.085 0.000 1.049 59 K CA 2.136 58.469 56.287 0.078 0.000 0.932 59 K CB -0.310 32.220 32.500 0.050 0.000 0.717 59 K HN 0.281 nan 8.250 nan 0.000 0.441 60 V N 1.481 121.446 119.914 0.085 0.000 2.278 60 V HA -0.285 3.836 4.120 0.000 0.000 0.251 60 V C 2.142 178.291 176.094 0.092 0.000 1.062 60 V CA 2.199 64.543 62.300 0.074 0.000 1.038 60 V CB -0.636 31.232 31.823 0.075 0.000 0.646 60 V HN 0.344 nan 8.190 nan 0.000 0.447 61 F N 0.318 120.269 119.950 0.000 0.000 2.026 61 F HA -0.231 4.296 4.527 0.001 0.000 0.296 61 F C 2.131 177.931 175.800 0.001 0.000 1.133 61 F CA 2.032 60.032 58.000 0.001 0.000 1.188 61 F CB -0.508 38.492 39.000 -0.000 0.000 0.968 61 F HN 0.013 nan 8.300 nan 0.000 0.476 62 L N 0.189 121.453 121.223 0.070 0.000 2.013 62 L HA -0.271 4.069 4.340 0.000 0.000 0.212 62 L C 2.419 179.229 176.870 -0.100 0.000 1.073 62 L CA 1.955 56.768 54.840 -0.045 0.000 0.753 62 L CB -0.944 41.155 42.059 0.066 0.000 0.890 62 L HN 0.236 nan 8.230 nan 0.000 0.432 63 E N 0.062 120.234 120.200 -0.046 0.000 2.035 63 E HA -0.270 4.080 4.350 0.000 0.000 0.204 63 E C 2.011 178.559 176.600 -0.087 0.000 1.025 63 E CA 1.776 58.148 56.400 -0.048 0.000 0.835 63 E CB -0.250 29.438 29.700 -0.021 0.000 0.764 63 E HN 0.483 nan 8.360 nan 0.000 0.457 64 N N 0.355 118.988 118.700 -0.113 0.000 2.094 64 N HA -0.159 4.582 4.740 0.000 0.000 0.191 64 N C 1.989 177.403 175.510 -0.160 0.000 1.023 64 N CA 1.225 54.199 53.050 -0.126 0.000 0.857 64 N CB -0.341 38.071 38.487 -0.126 0.000 1.013 64 N HN 0.034 nan 8.380 nan 0.000 0.426 65 V N 1.704 121.463 119.914 -0.258 0.000 2.379 65 V HA -0.116 4.004 4.120 0.000 0.000 0.245 65 V C 2.279 178.299 176.094 -0.123 0.000 1.044 65 V CA 1.099 63.255 62.300 -0.240 0.000 1.036 65 V CB -0.296 31.282 31.823 -0.408 0.000 0.664 65 V HN 0.191 nan 8.190 nan 0.000 0.453 66 I N -0.378 120.126 120.570 -0.110 0.000 2.439 66 I HA -0.166 4.004 4.170 0.000 0.000 0.251 66 I C 2.672 178.762 176.117 -0.044 0.000 1.139 66 I CA 1.188 62.454 61.300 -0.057 0.000 1.438 66 I CB -0.409 37.564 38.000 -0.045 0.000 1.085 66 I HN 0.209 nan 8.210 nan 0.000 0.427 67 R N 1.227 121.692 120.500 -0.059 0.000 2.080 67 R HA -0.224 4.116 4.340 0.000 0.000 0.236 67 R C 1.824 178.081 176.300 -0.072 0.000 1.137 67 R CA 2.302 58.368 56.100 -0.057 0.000 0.943 67 R CB -0.216 30.047 30.300 -0.061 0.000 0.846 67 R HN 0.225 nan 8.270 nan 0.000 0.431 68 D N 0.127 120.479 120.400 -0.080 0.000 2.097 68 D HA -0.111 4.529 4.640 0.000 0.000 0.195 68 D C 1.765 178.033 176.300 -0.052 0.000 0.989 68 D CA 1.593 55.527 54.000 -0.110 0.000 0.827 68 D CB -0.323 40.446 40.800 -0.051 0.000 0.966 68 D HN 0.409 nan 8.370 nan 0.000 0.456 69 A N 0.402 123.252 122.820 0.050 0.000 1.849 69 A HA -0.203 4.117 4.320 0.000 0.000 0.217 69 A C 2.543 180.192 177.584 0.108 0.000 1.202 69 A CA 1.848 53.968 52.037 0.137 0.000 0.629 69 A CB -1.065 17.968 19.000 0.056 0.000 0.834 69 A HN 0.145 nan 8.150 nan 0.000 0.447 70 V N 0.006 119.940 119.914 0.033 0.000 2.282 70 V HA -0.293 3.827 4.120 0.000 0.000 0.249 70 V C 2.761 178.868 176.094 0.022 0.000 1.057 70 V CA 2.640 64.956 62.300 0.027 0.000 1.032 70 V CB -1.409 30.416 31.823 0.003 0.000 0.645 70 V HN 0.682 nan 8.190 nan 0.000 0.447 71 T N -1.034 113.492 114.554 -0.047 0.000 2.714 71 T HA -0.306 4.045 4.350 0.000 0.000 0.268 71 T C 1.631 176.292 174.700 -0.065 0.000 1.036 71 T CA 2.359 64.398 62.100 -0.102 0.000 1.148 71 T CB -0.491 68.235 68.868 -0.236 0.000 0.856 71 T HN 0.571 nan 8.240 nan 0.000 0.462 72 Y N 1.524 121.862 120.300 0.062 0.000 2.163 72 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 72 Y C 3.113 179.084 175.900 0.118 0.000 1.136 72 Y CA 1.187 59.346 58.100 0.098 0.000 1.147 72 Y CB -0.725 37.812 38.460 0.128 0.000 0.987 72 Y HN 0.204 nan 8.280 nan 0.000 0.509 73 T N -0.210 114.477 114.554 0.221 0.000 2.652 73 T HA -0.192 4.159 4.350 0.000 0.000 0.267 73 T C 1.567 176.333 174.700 0.111 0.000 1.039 73 T CA 1.552 63.736 62.100 0.139 0.000 1.153 73 T CB -0.329 68.591 68.868 0.086 0.000 0.863 73 T HN 0.328 nan 8.240 nan 0.000 0.428 74 E N 0.720 120.973 120.200 0.088 0.000 2.130 74 E HA -0.216 4.134 4.350 0.000 0.000 0.196 74 E C 2.052 178.701 176.600 0.082 0.000 0.998 74 E CA 1.119 57.556 56.400 0.063 0.000 0.806 74 E CB -0.391 29.334 29.700 0.041 0.000 0.738 74 E HN 0.608 nan 8.360 nan 0.000 0.459 75 H N -0.164 118.934 119.070 0.046 0.000 2.535 75 H HA 0.196 4.752 4.556 -0.000 0.000 0.273 75 H C 1.332 176.701 175.328 0.069 0.000 0.983 75 H CA 0.977 57.057 56.048 0.053 0.000 1.238 75 H CB 0.379 30.179 29.762 0.064 0.000 1.412 75 H HN 0.078 nan 8.280 nan 0.000 0.562 76 A N 0.806 123.721 122.820 0.159 0.000 2.275 76 A HA 0.116 4.436 4.320 0.000 0.000 0.212 76 A C 0.828 178.431 177.584 0.032 0.000 1.201 76 A CA -0.095 52.007 52.037 0.109 0.000 0.843 76 A CB -0.162 18.927 19.000 0.148 0.000 0.873 76 A HN 0.381 nan 8.150 nan 0.000 0.492 77 K N -0.334 120.069 120.400 0.005 0.000 3.278 77 K HA -0.185 4.135 4.320 0.000 0.000 0.270 77 K C -0.465 176.141 176.600 0.011 0.000 0.955 77 K CA 0.806 57.089 56.287 -0.007 0.000 0.723 77 K CB -1.169 31.312 32.500 -0.031 0.000 1.382 77 K HN 0.631 nan 8.250 nan 0.000 0.461 78 R N 0.171 120.686 120.500 0.026 0.000 2.750 78 R HA 0.282 4.622 4.340 0.000 0.000 0.281 78 R C 0.504 176.817 176.300 0.022 0.000 0.972 78 R CA -0.948 55.167 56.100 0.024 0.000 0.912 78 R CB 1.182 31.502 30.300 0.034 0.000 1.187 78 R HN 0.025 nan 8.270 nan 0.000 0.464 79 K N 0.475 120.884 120.400 0.015 0.000 2.404 79 K HA 0.112 4.433 4.320 0.000 0.000 0.194 79 K C -0.340 176.267 176.600 0.013 0.000 1.023 79 K CA 0.511 56.805 56.287 0.013 0.000 1.094 79 K CB 0.805 33.310 32.500 0.008 0.000 0.841 79 K HN 0.424 nan 8.250 nan 0.000 0.523 80 T N 1.458 116.021 114.554 0.016 0.000 2.934 80 T HA 0.171 4.521 4.350 0.000 0.000 0.328 80 T C -0.172 174.537 174.700 0.016 0.000 1.068 80 T CA -0.511 61.597 62.100 0.013 0.000 1.018 80 T CB 1.639 70.513 68.868 0.010 0.000 1.009 80 T HN -0.232 nan 8.240 nan 0.000 0.471 81 V N 5.166 125.089 119.914 0.015 0.000 2.539 81 V HA 0.075 4.196 4.120 0.000 0.000 0.300 81 V C 1.428 177.521 176.094 -0.002 0.000 1.019 81 V CA 0.387 62.696 62.300 0.015 0.000 1.160 81 V CB -0.389 31.439 31.823 0.009 0.000 0.901 81 V HN 1.027 nan 8.190 nan 0.000 0.481 82 T N 2.932 117.482 114.554 -0.006 0.000 2.849 82 T HA 0.608 4.959 4.350 0.000 0.000 0.276 82 T C 1.271 175.933 174.700 -0.064 0.000 0.971 82 T CA -0.159 61.923 62.100 -0.030 0.000 0.949 82 T CB 1.590 70.439 68.868 -0.032 0.000 1.093 82 T HN 0.632 nan 8.240 nan 0.000 0.545 83 A N 0.204 122.978 122.820 -0.076 0.000 1.929 83 A HA 0.045 4.365 4.320 0.000 0.000 0.216 83 A C 2.328 179.808 177.584 -0.173 0.000 1.176 83 A CA 0.934 52.904 52.037 -0.113 0.000 0.628 83 A CB -0.851 18.122 19.000 -0.045 0.000 0.816 83 A HN 0.734 nan 8.150 nan 0.000 0.444 84 M N 0.280 119.743 119.600 -0.229 0.000 2.229 84 M HA -0.097 4.384 4.480 0.000 0.000 0.264 84 M C 1.175 177.081 176.300 -0.657 0.000 1.063 84 M CA 1.116 56.110 55.300 -0.510 0.000 1.114 84 M CB -1.414 30.893 32.600 -0.488 0.000 1.387 84 M HN 0.334 nan 8.290 nan 0.000 0.420 85 D N 0.422 120.662 120.400 -0.266 0.000 2.097 85 D HA -0.088 4.552 4.640 0.000 0.000 0.197 85 D C 2.300 178.595 176.300 -0.008 0.000 0.984 85 D CA 1.076 55.044 54.000 -0.053 0.000 0.826 85 D CB -0.435 40.422 40.800 0.094 0.000 0.973 85 D HN 0.147 nan 8.370 nan 0.000 0.460 86 V N 1.136 121.014 119.914 -0.060 0.000 2.219 86 V HA -0.268 3.853 4.120 0.000 0.000 0.248 86 V C 2.768 178.829 176.094 -0.055 0.000 1.053 86 V CA 1.483 63.749 62.300 -0.056 0.000 1.009 86 V CB -0.959 30.794 31.823 -0.117 0.000 0.636 86 V HN 0.040 nan 8.190 nan 0.000 0.445 87 V N -0.901 118.937 119.914 -0.127 0.000 2.317 87 V HA -0.361 3.759 4.120 0.000 0.000 0.251 87 V C 2.192 178.287 176.094 0.002 0.000 1.065 87 V CA 2.515 64.767 62.300 -0.079 0.000 1.049 87 V CB -0.896 30.853 31.823 -0.122 0.000 0.651 87 V HN 0.589 nan 8.190 nan 0.000 0.450 88 Y N -0.302 119.947 120.300 -0.084 0.000 2.333 88 Y HA -0.172 4.378 4.550 0.001 0.000 0.290 88 Y C 2.471 178.393 175.900 0.036 0.000 1.144 88 Y CA 0.505 58.508 58.100 -0.162 0.000 1.228 88 Y CB -0.277 37.801 38.460 -0.637 0.000 0.985 88 Y HN 0.290 nan 8.280 nan 0.000 0.542 89 A N 0.436 123.408 122.820 0.254 0.000 1.854 89 A HA -0.126 4.194 4.320 0.000 0.000 0.214 89 A C 2.106 179.759 177.584 0.115 0.000 1.192 89 A CA 1.142 53.321 52.037 0.236 0.000 0.611 89 A CB -1.008 18.079 19.000 0.145 0.000 0.832 89 A HN 0.423 nan 8.150 nan 0.000 0.442 90 L N -0.464 120.802 121.223 0.072 0.000 2.079 90 L HA -0.238 4.102 4.340 0.000 0.000 0.210 90 L C 2.569 179.488 176.870 0.082 0.000 1.081 90 L CA 1.992 56.866 54.840 0.056 0.000 0.752 90 L CB -0.456 41.641 42.059 0.062 0.000 0.896 90 L HN 0.430 nan 8.230 nan 0.000 0.433 91 K N 0.107 120.575 120.400 0.113 0.000 1.978 91 K HA -0.195 4.125 4.320 0.000 0.000 0.214 91 K C 2.318 178.973 176.600 0.091 0.000 1.049 91 K CA 1.331 57.685 56.287 0.111 0.000 0.939 91 K CB -0.098 32.485 32.500 0.139 0.000 0.721 91 K HN 0.061 nan 8.250 nan 0.000 0.441 92 R N 0.181 120.749 120.500 0.112 0.000 2.190 92 R HA -0.227 4.113 4.340 0.000 0.000 0.255 92 R C 1.993 178.325 176.300 0.054 0.000 1.143 92 R CA 2.046 58.201 56.100 0.091 0.000 0.965 92 R CB -0.355 30.020 30.300 0.125 0.000 0.889 92 R HN 0.492 nan 8.270 nan 0.000 0.448 93 Q N -0.924 118.904 119.800 0.046 0.000 2.403 93 Q HA 0.087 4.427 4.340 0.000 0.000 0.203 93 Q C 0.834 176.859 176.000 0.042 0.000 0.932 93 Q CA 0.718 56.537 55.803 0.026 0.000 0.945 93 Q CB 0.977 29.709 28.738 -0.009 0.000 1.045 93 Q HN 0.600 nan 8.270 nan 0.000 0.511 94 G N 2.455 111.285 108.800 0.049 0.000 2.221 94 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 94 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 94 G C 0.211 175.143 174.900 0.055 0.000 1.041 94 G CA 0.098 45.226 45.100 0.047 0.000 0.807 94 G HN 0.309 nan 8.290 nan 0.000 0.502 95 R N 0.163 120.704 120.500 0.068 0.000 2.734 95 R HA 0.185 4.525 4.340 0.000 0.000 0.395 95 R C 0.298 176.640 176.300 0.070 0.000 1.096 95 R CA -0.282 55.868 56.100 0.084 0.000 1.071 95 R CB 0.284 30.680 30.300 0.159 0.000 1.348 95 R HN 0.266 nan 8.270 nan 0.000 0.600 96 T N 2.221 116.803 114.554 0.047 0.000 2.867 96 T HA -0.038 4.312 4.350 0.000 0.000 0.290 96 T C -0.016 174.699 174.700 0.024 0.000 1.025 96 T CA 0.722 62.854 62.100 0.053 0.000 1.146 96 T CB 0.308 69.196 68.868 0.033 0.000 1.024 96 T HN 0.161 nan 8.240 nan 0.000 0.519 97 L N 4.292 125.586 121.223 0.118 0.000 2.386 97 L HA 0.605 4.945 4.340 0.000 0.000 0.271 97 L C -1.652 175.444 176.870 0.376 0.000 0.993 97 L CA -0.817 54.124 54.840 0.168 0.000 0.819 97 L CB 1.356 43.532 42.059 0.195 0.000 1.294 97 L HN 0.446 nan 8.230 nan 0.000 0.414 98 Y N 3.421 123.791 120.300 0.117 0.000 2.360 98 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 98 Y C 1.057 176.953 175.900 -0.006 0.000 1.039 98 Y CA -1.106 57.028 58.100 0.057 0.000 1.109 98 Y CB 1.944 40.416 38.460 0.020 0.000 1.201 98 Y HN 0.759 nan 8.280 nan 0.000 0.458 99 G N 1.986 110.796 108.800 0.017 0.000 2.151 99 G HA2 -0.199 3.762 3.960 0.000 0.000 0.140 99 G HA3 -0.199 3.762 3.960 0.000 0.000 0.140 99 G C -0.395 174.046 174.900 -0.764 0.000 1.020 99 G CA -0.442 44.449 45.100 -0.349 0.000 0.688 99 G HN 0.483 nan 8.290 nan 0.000 0.500 100 F N 0.577 120.532 119.950 0.008 0.000 2.739 100 F HA 0.494 5.022 4.527 0.000 0.000 0.366 100 F C 1.201 176.971 175.800 -0.049 0.000 1.279 100 F CA 0.045 58.034 58.000 -0.019 0.000 1.151 100 F CB 1.323 40.313 39.000 -0.016 0.000 1.132 100 F HN 0.911 nan 8.300 nan 0.000 0.511 101 G N 1.146 109.964 108.800 0.029 0.000 2.756 101 G HA2 0.004 3.965 3.960 0.000 0.000 0.272 101 G HA3 0.004 3.965 3.960 0.000 0.000 0.272 101 G C 0.551 175.446 174.900 -0.009 0.000 1.128 101 G CA -0.382 44.713 45.100 -0.007 0.000 1.145 101 G HN 0.799 nan 8.290 nan 0.000 0.545 102 G N 0.000 108.783 108.800 -0.028 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925