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 3lz1_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 0.000 175.517 175.510 0.012 0.000 0.000 25 N CA 0.000 53.055 53.050 0.008 0.000 0.000 25 N CB 0.000 38.492 38.487 0.008 0.000 0.000 26 I N 2.791 123.370 120.570 0.014 0.000 2.127 26 I HA -0.120 4.051 4.170 0.000 0.000 0.241 26 I C 1.314 177.443 176.117 0.020 0.000 1.075 26 I CA 1.715 63.027 61.300 0.020 0.000 1.334 26 I CB -0.739 37.274 38.000 0.022 0.000 1.040 26 I HN 0.352 nan 8.210 nan 0.000 0.405 27 Q N 0.332 120.142 119.800 0.016 0.000 2.585 27 Q HA -0.135 4.205 4.340 0.000 0.000 0.219 27 Q C 1.834 177.839 176.000 0.008 0.000 0.984 27 Q CA 1.034 56.846 55.803 0.013 0.000 0.915 27 Q CB -0.647 28.095 28.738 0.007 0.000 0.967 27 Q HN 0.637 nan 8.270 nan 0.000 0.530 28 G N 0.269 109.075 108.800 0.010 0.000 2.679 28 G HA2 -0.070 3.890 3.960 0.000 0.000 0.212 28 G HA3 -0.070 3.890 3.960 0.000 0.000 0.212 28 G C 0.766 175.673 174.900 0.012 0.000 1.137 28 G CA -0.229 44.876 45.100 0.008 0.000 0.787 28 G HN 0.178 nan 8.290 nan 0.000 0.534 29 I N 3.515 124.097 120.570 0.020 0.000 2.372 29 I HA 0.077 4.247 4.170 0.000 0.000 0.298 29 I C 1.083 177.217 176.117 0.029 0.000 1.137 29 I CA -0.297 61.020 61.300 0.028 0.000 1.314 29 I CB -0.929 37.094 38.000 0.038 0.000 1.444 29 I HN 0.009 nan 8.210 nan 0.000 0.541 30 T N 2.414 116.979 114.554 0.018 0.000 2.930 30 T HA 0.072 4.423 4.350 0.000 0.000 0.306 30 T C 1.326 176.030 174.700 0.007 0.000 1.045 30 T CA -0.501 61.598 62.100 -0.002 0.000 1.134 30 T CB 1.604 70.466 68.868 -0.009 0.000 0.961 30 T HN 0.653 nan 8.240 nan 0.000 0.545 31 K N 2.864 123.223 120.400 -0.069 0.000 2.052 31 K HA -0.151 4.170 4.320 0.000 0.000 0.215 31 K C -0.688 175.911 176.600 -0.002 0.000 1.053 31 K CA 1.947 58.129 56.287 -0.174 0.000 0.934 31 K CB -1.340 30.841 32.500 -0.530 0.000 0.717 31 K HN 0.551 nan 8.250 nan 0.000 0.450 32 P HA -0.169 nan 4.420 nan 0.000 0.216 32 P C 1.181 178.513 177.300 0.053 0.000 1.150 32 P CA 2.028 65.141 63.100 0.022 0.000 0.837 32 P CB -0.171 31.528 31.700 -0.002 0.000 0.786 33 A N 0.273 123.120 122.820 0.045 0.000 1.858 33 A HA -0.167 4.153 4.320 0.000 0.000 0.216 33 A C 2.378 180.000 177.584 0.063 0.000 1.190 33 A CA 1.664 53.728 52.037 0.045 0.000 0.617 33 A CB -1.634 17.386 19.000 0.034 0.000 0.827 33 A HN 0.126 nan 8.150 nan 0.000 0.443 34 I N -1.156 119.476 120.570 0.105 0.000 2.264 34 I HA -0.277 3.893 4.170 0.000 0.000 0.248 34 I C 2.759 178.940 176.117 0.108 0.000 1.111 34 I CA 1.499 62.870 61.300 0.118 0.000 1.382 34 I CB -0.341 37.791 38.000 0.219 0.000 1.060 34 I HN 0.309 nan 8.210 nan 0.000 0.418 35 R N 0.660 121.264 120.500 0.174 0.000 2.066 35 R HA -0.109 4.231 4.340 0.000 0.000 0.232 35 R C 2.540 178.875 176.300 0.058 0.000 1.131 35 R CA 1.323 57.504 56.100 0.134 0.000 0.955 35 R CB -0.102 30.294 30.300 0.161 0.000 0.851 35 R HN 0.294 nan 8.270 nan 0.000 0.432 36 R N 0.242 120.772 120.500 0.049 0.000 2.091 36 R HA -0.147 4.193 4.340 0.000 0.000 0.238 36 R C 2.363 178.671 176.300 0.013 0.000 1.136 36 R CA 1.437 57.553 56.100 0.026 0.000 0.959 36 R CB -0.454 29.860 30.300 0.024 0.000 0.856 36 R HN 0.226 nan 8.270 nan 0.000 0.437 37 L N 0.108 121.336 121.223 0.010 0.000 2.017 37 L HA -0.161 4.180 4.340 0.000 0.000 0.208 37 L C 2.710 179.568 176.870 -0.020 0.000 1.073 37 L CA 1.362 56.197 54.840 -0.009 0.000 0.745 37 L CB -0.604 41.446 42.059 -0.016 0.000 0.894 37 L HN 0.234 nan 8.230 nan 0.000 0.432 38 A N -0.468 122.339 122.820 -0.023 0.000 1.972 38 A HA -0.165 4.155 4.320 0.000 0.000 0.219 38 A C 2.396 179.967 177.584 -0.023 0.000 1.169 38 A CA 1.198 53.213 52.037 -0.036 0.000 0.635 38 A CB -0.365 18.602 19.000 -0.056 0.000 0.810 38 A HN 0.241 nan 8.150 nan 0.000 0.446 39 R N -0.519 119.975 120.500 -0.009 0.000 2.066 39 R HA -0.089 4.252 4.340 0.000 0.000 0.232 39 R C 2.305 178.601 176.300 -0.008 0.000 1.131 39 R CA 1.578 57.675 56.100 -0.005 0.000 0.955 39 R CB -0.667 29.636 30.300 0.005 0.000 0.851 39 R HN 0.668 nan 8.270 nan 0.000 0.432 40 R N 0.390 120.885 120.500 -0.008 0.000 2.193 40 R HA -0.080 4.260 4.340 0.000 0.000 0.229 40 R C 1.936 178.227 176.300 -0.016 0.000 1.110 40 R CA 1.467 57.561 56.100 -0.010 0.000 0.988 40 R CB -0.383 29.912 30.300 -0.008 0.000 0.871 40 R HN 0.281 nan 8.270 nan 0.000 0.458 41 G N -1.142 107.645 108.800 -0.022 0.000 2.572 41 G HA2 0.047 4.007 3.960 0.000 0.000 0.216 41 G HA3 0.047 4.007 3.960 0.000 0.000 0.216 41 G C 0.955 175.840 174.900 -0.025 0.000 1.133 41 G CA 0.509 45.592 45.100 -0.029 0.000 0.791 41 G HN 0.552 nan 8.290 nan 0.000 0.538 42 G N -1.493 107.295 108.800 -0.019 0.000 2.176 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 42 G C 0.241 175.130 174.900 -0.018 0.000 0.986 42 G CA 0.075 45.165 45.100 -0.017 0.000 0.643 42 G HN 0.649 nan 8.290 nan 0.000 0.522 43 V N 1.356 121.257 119.914 -0.023 0.000 2.555 43 V HA 0.378 4.498 4.120 0.000 0.000 0.286 43 V C 1.520 177.603 176.094 -0.019 0.000 1.044 43 V CA 1.067 63.351 62.300 -0.027 0.000 1.026 43 V CB 1.595 33.393 31.823 -0.040 0.000 0.981 43 V HN 0.391 nan 8.190 nan 0.000 0.480 44 K N 4.066 124.456 120.400 -0.017 0.000 2.190 44 K HA 0.217 4.537 4.320 0.000 0.000 0.202 44 K C 0.972 177.569 176.600 -0.006 0.000 1.045 44 K CA 0.162 56.444 56.287 -0.009 0.000 0.976 44 K CB 0.403 32.898 32.500 -0.007 0.000 0.849 44 K HN 0.541 nan 8.250 nan 0.000 0.468 45 R N 1.006 121.499 120.500 -0.012 0.000 2.534 45 R HA 0.430 4.770 4.340 0.000 0.000 0.301 45 R C -1.311 174.975 176.300 -0.023 0.000 0.961 45 R CA -0.434 55.662 56.100 -0.008 0.000 0.871 45 R CB 1.261 31.559 30.300 -0.004 0.000 1.170 45 R HN 0.076 nan 8.270 nan 0.000 0.446 46 I N 2.778 123.339 120.570 -0.016 0.000 2.410 46 I HA 0.148 4.319 4.170 0.000 0.000 0.286 46 I C 0.337 176.438 176.117 -0.026 0.000 1.009 46 I CA -0.554 60.710 61.300 -0.061 0.000 1.111 46 I CB 1.949 39.880 38.000 -0.115 0.000 1.262 46 I HN 0.609 nan 8.210 nan 0.000 0.443 47 S N 4.001 119.671 115.700 -0.050 0.000 2.572 47 S HA 0.125 4.595 4.470 0.000 0.000 0.267 47 S C 1.439 176.053 174.600 0.024 0.000 1.361 47 S CA 0.468 58.661 58.200 -0.011 0.000 1.009 47 S CB 1.245 64.430 63.200 -0.026 0.000 0.888 47 S HN 0.816 nan 8.310 nan 0.000 0.553 48 G N 1.578 110.436 108.800 0.097 0.000 2.403 48 G HA2 -0.016 3.945 3.960 0.000 0.000 0.216 48 G HA3 -0.016 3.945 3.960 0.000 0.000 0.216 48 G C 1.064 176.087 174.900 0.205 0.000 1.154 48 G CA 0.760 45.986 45.100 0.210 0.000 0.784 48 G HN 0.629 nan 8.290 nan 0.000 0.538 49 L N 1.035 122.306 121.223 0.079 0.000 2.395 49 L HA 0.178 4.519 4.340 0.000 0.000 0.218 49 L C 2.468 179.345 176.870 0.011 0.000 1.130 49 L CA 0.100 54.974 54.840 0.056 0.000 0.826 49 L CB -0.412 41.664 42.059 0.027 0.000 0.941 49 L HN 0.018 nan 8.230 nan 0.000 0.451 50 I N -0.199 120.323 120.570 -0.079 0.000 2.091 50 I HA -0.402 3.768 4.170 0.000 0.000 0.240 50 I C 2.576 178.595 176.117 -0.163 0.000 1.046 50 I CA 2.143 63.330 61.300 -0.188 0.000 1.306 50 I CB -1.167 36.602 38.000 -0.385 0.000 1.018 50 I HN 0.246 nan 8.210 nan 0.000 0.404 51 Y N 0.997 121.294 120.300 -0.005 0.000 2.069 51 Y HA -0.280 4.270 4.550 0.000 0.000 0.278 51 Y C 2.758 178.656 175.900 -0.003 0.000 1.175 51 Y CA 1.731 59.828 58.100 -0.005 0.000 1.134 51 Y CB -0.567 37.891 38.460 -0.003 0.000 0.965 51 Y HN 0.215 nan 8.280 nan 0.000 0.498 52 E N 0.120 120.411 120.200 0.152 0.000 2.110 52 E HA -0.177 4.173 4.350 0.000 0.000 0.193 52 E C 2.104 178.730 176.600 0.044 0.000 0.988 52 E CA 0.925 57.374 56.400 0.083 0.000 0.804 52 E CB -0.189 29.551 29.700 0.066 0.000 0.745 52 E HN 0.552 nan 8.360 nan 0.000 0.458 53 E N 0.107 120.320 120.200 0.020 0.000 2.051 53 E HA -0.118 4.232 4.350 0.000 0.000 0.192 53 E C 2.104 178.700 176.600 -0.006 0.000 0.991 53 E CA 1.064 57.464 56.400 -0.001 0.000 0.799 53 E CB -0.216 29.471 29.700 -0.020 0.000 0.748 53 E HN 0.185 nan 8.360 nan 0.000 0.449 54 T N 1.086 115.629 114.554 -0.019 0.000 2.685 54 T HA -0.209 4.141 4.350 0.000 0.000 0.268 54 T C 1.902 176.606 174.700 0.008 0.000 1.034 54 T CA 1.468 63.557 62.100 -0.020 0.000 1.149 54 T CB -0.109 68.743 68.868 -0.027 0.000 0.860 54 T HN 0.170 nan 8.240 nan 0.000 0.449 55 R N 0.025 120.542 120.500 0.029 0.000 2.062 55 R HA -0.013 4.328 4.340 0.000 0.000 0.231 55 R C 2.925 179.245 176.300 0.034 0.000 1.136 55 R CA 1.342 57.465 56.100 0.037 0.000 0.948 55 R CB -0.906 29.421 30.300 0.046 0.000 0.845 55 R HN 0.440 nan 8.270 nan 0.000 0.430 56 G N 0.809 109.627 108.800 0.030 0.000 2.476 56 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 56 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 56 G C 1.519 176.441 174.900 0.037 0.000 1.164 56 G CA 0.956 46.074 45.100 0.030 0.000 0.768 56 G HN 0.136 nan 8.290 nan 0.000 0.560 57 V N 0.767 120.698 119.914 0.029 0.000 2.252 57 V HA -0.204 3.916 4.120 0.000 0.000 0.249 57 V C 2.741 178.873 176.094 0.063 0.000 1.056 57 V CA 2.016 64.336 62.300 0.033 0.000 1.022 57 V CB -0.489 31.335 31.823 0.001 0.000 0.641 57 V HN 0.402 nan 8.190 nan 0.000 0.445 58 L N 0.086 121.339 121.223 0.049 0.000 2.093 58 L HA -0.140 4.200 4.340 0.000 0.000 0.208 58 L C 2.371 179.323 176.870 0.137 0.000 1.085 58 L CA 2.161 57.049 54.840 0.079 0.000 0.755 58 L CB -0.856 41.229 42.059 0.042 0.000 0.904 58 L HN 0.249 nan 8.230 nan 0.000 0.435 59 K N -0.739 119.714 120.400 0.089 0.000 2.009 59 K HA -0.165 4.156 4.320 0.000 0.000 0.210 59 K C 1.952 178.600 176.600 0.081 0.000 1.049 59 K CA 2.142 58.473 56.287 0.073 0.000 0.929 59 K CB -0.293 32.235 32.500 0.047 0.000 0.714 59 K HN 0.286 nan 8.250 nan 0.000 0.440 60 V N 1.320 121.284 119.914 0.084 0.000 2.324 60 V HA -0.267 3.853 4.120 0.000 0.000 0.250 60 V C 2.115 178.269 176.094 0.101 0.000 1.060 60 V CA 2.088 64.433 62.300 0.075 0.000 1.042 60 V CB -0.605 31.262 31.823 0.073 0.000 0.650 60 V HN 0.345 nan 8.190 nan 0.000 0.450 61 F N 0.254 120.203 119.950 -0.002 0.000 2.051 61 F HA -0.184 4.343 4.527 0.001 0.000 0.296 61 F C 2.080 177.879 175.800 -0.002 0.000 1.122 61 F CA 1.842 59.840 58.000 -0.002 0.000 1.201 61 F CB -0.351 38.648 39.000 -0.003 0.000 0.978 61 F HN 0.020 nan 8.300 nan 0.000 0.472 62 L N 0.096 121.358 121.223 0.065 0.000 2.017 62 L HA -0.225 4.115 4.340 0.000 0.000 0.208 62 L C 2.398 179.212 176.870 -0.093 0.000 1.073 62 L CA 1.797 56.608 54.840 -0.048 0.000 0.745 62 L CB -0.911 41.180 42.059 0.054 0.000 0.894 62 L HN 0.192 nan 8.230 nan 0.000 0.432 63 E N 0.151 120.326 120.200 -0.042 0.000 2.021 63 E HA -0.250 4.100 4.350 0.000 0.000 0.200 63 E C 2.006 178.556 176.600 -0.083 0.000 1.015 63 E CA 1.591 57.964 56.400 -0.045 0.000 0.824 63 E CB -0.280 29.408 29.700 -0.020 0.000 0.762 63 E HN 0.473 nan 8.360 nan 0.000 0.454 64 N N 0.574 119.212 118.700 -0.104 0.000 2.061 64 N HA -0.160 4.580 4.740 0.000 0.000 0.193 64 N C 2.044 177.458 175.510 -0.160 0.000 1.030 64 N CA 1.263 54.240 53.050 -0.121 0.000 0.856 64 N CB -0.410 38.007 38.487 -0.117 0.000 1.023 64 N HN 0.024 nan 8.380 nan 0.000 0.424 65 V N 1.774 121.532 119.914 -0.260 0.000 2.407 65 V HA -0.150 3.970 4.120 0.000 0.000 0.248 65 V C 2.262 178.276 176.094 -0.132 0.000 1.055 65 V CA 1.194 63.345 62.300 -0.249 0.000 1.049 65 V CB -0.322 31.250 31.823 -0.418 0.000 0.662 65 V HN 0.224 nan 8.190 nan 0.000 0.455 66 I N -0.531 119.972 120.570 -0.113 0.000 2.500 66 I HA -0.145 4.026 4.170 0.000 0.000 0.252 66 I C 2.670 178.755 176.117 -0.053 0.000 1.142 66 I CA 1.095 62.357 61.300 -0.063 0.000 1.451 66 I CB -0.400 37.571 38.000 -0.048 0.000 1.093 66 I HN 0.209 nan 8.210 nan 0.000 0.430 67 R N 1.284 121.744 120.500 -0.066 0.000 2.080 67 R HA -0.223 4.117 4.340 0.000 0.000 0.236 67 R C 1.833 178.080 176.300 -0.090 0.000 1.137 67 R CA 2.310 58.369 56.100 -0.067 0.000 0.943 67 R CB -0.228 30.032 30.300 -0.067 0.000 0.846 67 R HN 0.215 nan 8.270 nan 0.000 0.431 68 D N 0.195 120.534 120.400 -0.103 0.000 2.104 68 D HA -0.135 4.506 4.640 0.000 0.000 0.194 68 D C 1.794 178.024 176.300 -0.117 0.000 0.994 68 D CA 1.727 55.637 54.000 -0.151 0.000 0.830 68 D CB -0.401 40.345 40.800 -0.090 0.000 0.959 68 D HN 0.416 nan 8.370 nan 0.000 0.452 69 A N 0.428 123.255 122.820 0.013 0.000 1.859 69 A HA -0.212 4.108 4.320 0.000 0.000 0.217 69 A C 2.565 180.204 177.584 0.091 0.000 1.198 69 A CA 1.938 54.044 52.037 0.115 0.000 0.629 69 A CB -1.087 17.942 19.000 0.048 0.000 0.830 69 A HN 0.154 nan 8.150 nan 0.000 0.446 70 V N -0.056 119.871 119.914 0.020 0.000 2.282 70 V HA -0.291 3.829 4.120 0.000 0.000 0.249 70 V C 2.767 178.872 176.094 0.018 0.000 1.057 70 V CA 2.644 64.957 62.300 0.021 0.000 1.032 70 V CB -1.347 30.474 31.823 -0.002 0.000 0.645 70 V HN 0.688 nan 8.190 nan 0.000 0.447 71 T N -1.031 113.489 114.554 -0.056 0.000 2.680 71 T HA -0.310 4.040 4.350 0.000 0.000 0.268 71 T C 1.624 176.300 174.700 -0.041 0.000 1.033 71 T CA 2.386 64.424 62.100 -0.103 0.000 1.152 71 T CB -0.502 68.217 68.868 -0.248 0.000 0.859 71 T HN 0.576 nan 8.240 nan 0.000 0.452 72 Y N 1.530 121.869 120.300 0.065 0.000 2.163 72 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 72 Y C 3.118 179.092 175.900 0.123 0.000 1.136 72 Y CA 1.165 59.329 58.100 0.108 0.000 1.147 72 Y CB -0.744 37.798 38.460 0.135 0.000 0.987 72 Y HN 0.215 nan 8.280 nan 0.000 0.509 73 T N -0.150 114.542 114.554 0.229 0.000 2.652 73 T HA -0.207 4.143 4.350 0.000 0.000 0.267 73 T C 1.548 176.315 174.700 0.113 0.000 1.039 73 T CA 1.611 63.795 62.100 0.140 0.000 1.153 73 T CB -0.391 68.528 68.868 0.086 0.000 0.863 73 T HN 0.349 nan 8.240 nan 0.000 0.428 74 E N 0.596 120.852 120.200 0.093 0.000 2.171 74 E HA -0.220 4.130 4.350 0.000 0.000 0.197 74 E C 2.037 178.693 176.600 0.094 0.000 0.997 74 E CA 1.083 57.525 56.400 0.070 0.000 0.810 74 E CB -0.355 29.374 29.700 0.049 0.000 0.738 74 E HN 0.624 nan 8.360 nan 0.000 0.467 75 H N -0.283 118.821 119.070 0.057 0.000 2.544 75 H HA 0.212 4.768 4.556 -0.000 0.000 0.269 75 H C 1.306 176.678 175.328 0.075 0.000 0.970 75 H CA 0.871 56.957 56.048 0.064 0.000 1.219 75 H CB 0.426 30.238 29.762 0.084 0.000 1.421 75 H HN 0.077 nan 8.280 nan 0.000 0.555 76 A N 0.850 123.740 122.820 0.116 0.000 2.307 76 A HA 0.120 4.440 4.320 0.000 0.000 0.218 76 A C 0.825 178.415 177.584 0.009 0.000 1.228 76 A CA -0.136 51.939 52.037 0.065 0.000 0.857 76 A CB -0.185 18.886 19.000 0.119 0.000 0.897 76 A HN 0.381 nan 8.150 nan 0.000 0.495 77 K N -0.281 120.113 120.400 -0.009 0.000 3.278 77 K HA -0.191 4.129 4.320 0.000 0.000 0.270 77 K C -0.435 176.168 176.600 0.005 0.000 0.955 77 K CA 0.830 57.110 56.287 -0.013 0.000 0.723 77 K CB -1.194 31.284 32.500 -0.036 0.000 1.382 77 K HN 0.628 nan 8.250 nan 0.000 0.461 78 R N 0.203 120.716 120.500 0.021 0.000 2.740 78 R HA 0.274 4.614 4.340 0.000 0.000 0.282 78 R C 0.575 176.887 176.300 0.020 0.000 0.969 78 R CA -0.920 55.193 56.100 0.021 0.000 0.918 78 R CB 1.155 31.473 30.300 0.029 0.000 1.175 78 R HN 0.029 nan 8.270 nan 0.000 0.464 79 K N 0.437 120.845 120.400 0.014 0.000 2.404 79 K HA 0.096 4.416 4.320 0.000 0.000 0.194 79 K C -0.274 176.333 176.600 0.012 0.000 1.023 79 K CA 0.585 56.879 56.287 0.012 0.000 1.094 79 K CB 0.733 33.237 32.500 0.008 0.000 0.841 79 K HN 0.416 nan 8.250 nan 0.000 0.523 80 T N 1.491 116.053 114.554 0.014 0.000 2.934 80 T HA 0.178 4.528 4.350 0.000 0.000 0.328 80 T C -0.217 174.492 174.700 0.015 0.000 1.068 80 T CA -0.503 61.604 62.100 0.012 0.000 1.018 80 T CB 1.692 70.565 68.868 0.009 0.000 1.009 80 T HN -0.237 nan 8.240 nan 0.000 0.471 81 V N 5.166 125.089 119.914 0.015 0.000 2.584 81 V HA 0.093 4.213 4.120 0.000 0.000 0.303 81 V C 1.433 177.526 176.094 -0.001 0.000 1.035 81 V CA 0.393 62.702 62.300 0.015 0.000 1.172 81 V CB -0.172 31.657 31.823 0.009 0.000 0.896 81 V HN 1.040 nan 8.190 nan 0.000 0.486 82 T N 2.935 117.486 114.554 -0.006 0.000 2.880 82 T HA 0.617 4.968 4.350 0.000 0.000 0.279 82 T C 1.229 175.893 174.700 -0.060 0.000 0.990 82 T CA -0.127 61.955 62.100 -0.028 0.000 0.938 82 T CB 1.522 70.369 68.868 -0.034 0.000 1.206 82 T HN 0.627 nan 8.240 nan 0.000 0.573 83 A N -0.029 122.749 122.820 -0.071 0.000 1.930 83 A HA 0.095 4.415 4.320 0.000 0.000 0.215 83 A C 2.333 179.817 177.584 -0.167 0.000 1.176 83 A CA 0.766 52.742 52.037 -0.103 0.000 0.632 83 A CB -0.816 18.166 19.000 -0.031 0.000 0.819 83 A HN 0.714 nan 8.150 nan 0.000 0.445 84 M N 0.339 119.803 119.600 -0.227 0.000 2.296 84 M HA -0.086 4.394 4.480 0.000 0.000 0.265 84 M C 1.105 177.001 176.300 -0.673 0.000 1.064 84 M CA 1.094 56.089 55.300 -0.510 0.000 1.109 84 M CB -1.402 30.904 32.600 -0.492 0.000 1.396 84 M HN 0.319 nan 8.290 nan 0.000 0.430 85 D N 0.498 120.735 120.400 -0.271 0.000 2.084 85 D HA -0.090 4.550 4.640 0.000 0.000 0.196 85 D C 2.303 178.610 176.300 0.013 0.000 0.985 85 D CA 1.066 55.041 54.000 -0.042 0.000 0.826 85 D CB -0.516 40.346 40.800 0.103 0.000 0.978 85 D HN 0.123 nan 8.370 nan 0.000 0.456 86 V N 1.057 120.942 119.914 -0.048 0.000 2.215 86 V HA -0.281 3.839 4.120 0.000 0.000 0.249 86 V C 2.738 178.805 176.094 -0.045 0.000 1.054 86 V CA 1.576 63.847 62.300 -0.048 0.000 1.012 86 V CB -0.986 30.770 31.823 -0.112 0.000 0.639 86 V HN 0.046 nan 8.190 nan 0.000 0.448 87 V N -0.870 118.976 119.914 -0.112 0.000 2.277 87 V HA -0.388 3.733 4.120 0.000 0.000 0.255 87 V C 2.165 178.276 176.094 0.029 0.000 1.074 87 V CA 2.678 64.939 62.300 -0.064 0.000 1.058 87 V CB -0.889 30.866 31.823 -0.113 0.000 0.656 87 V HN 0.598 nan 8.190 nan 0.000 0.449 88 Y N -0.459 119.813 120.300 -0.047 0.000 2.293 88 Y HA -0.149 4.402 4.550 0.001 0.000 0.291 88 Y C 2.483 178.444 175.900 0.102 0.000 1.137 88 Y CA 0.504 58.548 58.100 -0.094 0.000 1.202 88 Y CB -0.300 37.844 38.460 -0.526 0.000 0.990 88 Y HN 0.290 nan 8.280 nan 0.000 0.537 89 A N 0.515 123.520 122.820 0.307 0.000 1.873 89 A HA -0.151 4.169 4.320 0.000 0.000 0.215 89 A C 2.122 179.775 177.584 0.115 0.000 1.186 89 A CA 1.280 53.462 52.037 0.241 0.000 0.616 89 A CB -1.031 18.050 19.000 0.135 0.000 0.823 89 A HN 0.440 nan 8.150 nan 0.000 0.442 90 L N -0.596 120.673 121.223 0.076 0.000 2.079 90 L HA -0.228 4.113 4.340 0.000 0.000 0.210 90 L C 2.598 179.517 176.870 0.082 0.000 1.081 90 L CA 1.996 56.868 54.840 0.053 0.000 0.752 90 L CB -0.447 41.647 42.059 0.059 0.000 0.896 90 L HN 0.432 nan 8.230 nan 0.000 0.433 91 K N 0.111 120.582 120.400 0.119 0.000 1.985 91 K HA -0.180 4.141 4.320 0.000 0.000 0.210 91 K C 2.344 178.999 176.600 0.092 0.000 1.047 91 K CA 1.215 57.571 56.287 0.114 0.000 0.932 91 K CB -0.050 32.536 32.500 0.144 0.000 0.716 91 K HN 0.088 nan 8.250 nan 0.000 0.439 92 R N 0.237 120.805 120.500 0.112 0.000 2.159 92 R HA -0.210 4.130 4.340 0.000 0.000 0.252 92 R C 1.947 178.277 176.300 0.049 0.000 1.144 92 R CA 1.899 58.050 56.100 0.085 0.000 0.961 92 R CB -0.301 30.065 30.300 0.109 0.000 0.877 92 R HN 0.475 nan 8.270 nan 0.000 0.444 93 Q N -0.902 118.923 119.800 0.042 0.000 2.320 93 Q HA 0.100 4.440 4.340 0.000 0.000 0.201 93 Q C 0.768 176.792 176.000 0.041 0.000 0.910 93 Q CA 0.654 56.471 55.803 0.022 0.000 0.946 93 Q CB 1.153 29.882 28.738 -0.015 0.000 1.062 93 Q HN 0.596 nan 8.270 nan 0.000 0.503 94 G N 2.461 111.290 108.800 0.048 0.000 2.198 94 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 94 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 94 G C 0.230 175.164 174.900 0.055 0.000 1.042 94 G CA 0.037 45.165 45.100 0.047 0.000 0.791 94 G HN 0.293 nan 8.290 nan 0.000 0.502 95 R N 0.245 120.786 120.500 0.069 0.000 2.834 95 R HA 0.194 4.534 4.340 0.000 0.000 0.362 95 R C 0.249 176.591 176.300 0.070 0.000 1.147 95 R CA -0.300 55.852 56.100 0.086 0.000 1.125 95 R CB 0.266 30.664 30.300 0.164 0.000 1.361 95 R HN 0.252 nan 8.270 nan 0.000 0.598 96 T N 2.321 116.903 114.554 0.046 0.000 2.867 96 T HA -0.023 4.327 4.350 0.000 0.000 0.290 96 T C -0.018 174.693 174.700 0.018 0.000 1.025 96 T CA 0.738 62.868 62.100 0.051 0.000 1.146 96 T CB 0.233 69.119 68.868 0.030 0.000 1.024 96 T HN 0.182 nan 8.240 nan 0.000 0.519 97 L N 4.612 125.903 121.223 0.113 0.000 2.386 97 L HA 0.613 4.953 4.340 0.000 0.000 0.271 97 L C -1.645 175.453 176.870 0.381 0.000 0.993 97 L CA -0.818 54.118 54.840 0.161 0.000 0.819 97 L CB 1.342 43.509 42.059 0.181 0.000 1.294 97 L HN 0.430 nan 8.230 nan 0.000 0.414 98 Y N 3.310 123.688 120.300 0.131 0.000 2.360 98 Y HA 0.644 5.195 4.550 0.000 0.000 0.337 98 Y C 1.064 176.979 175.900 0.025 0.000 1.039 98 Y CA -1.107 57.038 58.100 0.075 0.000 1.109 98 Y CB 1.923 40.403 38.460 0.032 0.000 1.201 98 Y HN 0.778 nan 8.280 nan 0.000 0.458 99 G N 2.180 111.009 108.800 0.049 0.000 2.173 99 G HA2 -0.212 3.749 3.960 0.000 0.000 0.174 99 G HA3 -0.212 3.749 3.960 0.000 0.000 0.174 99 G C -0.490 174.005 174.900 -0.676 0.000 1.025 99 G CA -0.445 44.486 45.100 -0.283 0.000 0.706 99 G HN 0.487 nan 8.290 nan 0.000 0.499 100 F N 0.522 120.478 119.950 0.011 0.000 2.671 100 F HA 0.492 5.019 4.527 0.000 0.000 0.384 100 F C 1.121 176.895 175.800 -0.044 0.000 1.351 100 F CA -0.024 57.967 58.000 -0.014 0.000 1.151 100 F CB 1.205 40.199 39.000 -0.010 0.000 1.147 100 F HN 0.990 nan 8.300 nan 0.000 0.513 101 G N 1.264 110.081 108.800 0.029 0.000 2.788 101 G HA2 0.054 4.014 3.960 0.000 0.000 0.249 101 G HA3 0.054 4.014 3.960 0.000 0.000 0.249 101 G C 0.412 175.311 174.900 -0.002 0.000 1.008 101 G CA -0.359 44.739 45.100 -0.004 0.000 1.220 101 G HN 0.797 nan 8.290 nan 0.000 0.506 102 G N 0.000 108.784 108.800 -0.027 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 45.092 45.100 -0.013 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925