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 2hio_1_D DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQE 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 0.000 175.520 175.510 0.016 0.000 0.000 25 N CA 0.000 53.057 53.050 0.013 0.000 0.000 25 N CB 0.000 38.494 38.487 0.012 0.000 0.000 26 I N 1.484 122.066 120.570 0.020 0.000 2.850 26 I HA -0.106 4.064 4.170 0.000 0.000 0.266 26 I C 1.000 177.132 176.117 0.025 0.000 1.257 26 I CA 1.016 62.331 61.300 0.025 0.000 1.465 26 I CB 0.092 38.110 38.000 0.029 0.000 1.091 26 I HN 0.301 nan 8.210 nan 0.000 0.467 27 Q N 0.398 120.210 119.800 0.020 0.000 2.500 27 Q HA -0.054 4.286 4.340 0.000 0.000 0.213 27 Q C 1.988 177.996 176.000 0.013 0.000 0.974 27 Q CA 1.063 56.876 55.803 0.017 0.000 0.918 27 Q CB -0.253 28.492 28.738 0.011 0.000 0.980 27 Q HN 0.647 nan 8.270 nan 0.000 0.505 28 G N -0.016 108.793 108.800 0.015 0.000 2.572 28 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 28 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 28 G C 0.780 175.690 174.900 0.016 0.000 1.133 28 G CA -0.187 44.921 45.100 0.012 0.000 0.791 28 G HN 0.138 nan 8.290 nan 0.000 0.538 29 I N 1.651 122.234 120.570 0.023 0.000 2.836 29 I HA 0.261 4.431 4.170 0.000 0.000 0.285 29 I C 0.362 176.496 176.117 0.029 0.000 1.174 29 I CA -0.055 61.263 61.300 0.030 0.000 1.405 29 I CB 0.705 38.729 38.000 0.039 0.000 1.385 29 I HN -0.174 nan 8.210 nan 0.000 0.594 30 T N 5.062 119.636 114.554 0.033 0.000 2.900 30 T HA 0.290 4.640 4.350 0.000 0.000 0.295 30 T C 1.008 175.729 174.700 0.035 0.000 1.044 30 T CA -0.839 61.272 62.100 0.018 0.000 0.995 30 T CB 2.261 71.129 68.868 -0.000 0.000 1.072 30 T HN 0.432 nan 8.240 nan 0.000 0.473 31 K N 1.105 121.486 120.400 -0.033 0.000 2.097 31 K HA -0.198 4.123 4.320 0.000 0.000 0.214 31 K C -1.014 175.599 176.600 0.023 0.000 1.052 31 K CA 1.899 58.106 56.287 -0.133 0.000 0.932 31 K CB -0.894 31.351 32.500 -0.424 0.000 0.716 31 K HN 0.374 nan 8.250 nan 0.000 0.455 32 P HA -0.186 nan 4.420 nan 0.000 0.213 32 P C 1.184 178.519 177.300 0.059 0.000 1.170 32 P CA 1.941 65.058 63.100 0.029 0.000 0.898 32 P CB -0.099 31.604 31.700 0.004 0.000 0.787 33 A N -0.624 122.225 122.820 0.048 0.000 1.892 33 A HA -0.229 4.091 4.320 0.000 0.000 0.218 33 A C 2.271 179.891 177.584 0.061 0.000 1.188 33 A CA 1.927 53.991 52.037 0.045 0.000 0.631 33 A CB -1.774 17.247 19.000 0.036 0.000 0.822 33 A HN 0.133 nan 8.150 nan 0.000 0.447 34 I N -1.476 119.157 120.570 0.105 0.000 2.315 34 I HA -0.204 3.966 4.170 0.000 0.000 0.248 34 I C 2.709 178.883 176.117 0.095 0.000 1.117 34 I CA 1.429 62.793 61.300 0.107 0.000 1.404 34 I CB -0.310 37.806 38.000 0.193 0.000 1.071 34 I HN 0.367 nan 8.210 nan 0.000 0.419 35 R N 0.955 121.560 120.500 0.174 0.000 2.081 35 R HA -0.180 4.160 4.340 0.000 0.000 0.235 35 R C 2.450 178.784 176.300 0.057 0.000 1.131 35 R CA 1.477 57.658 56.100 0.135 0.000 0.960 35 R CB -0.030 30.374 30.300 0.174 0.000 0.856 35 R HN 0.107 nan 8.270 nan 0.000 0.436 36 R N 0.436 120.966 120.500 0.049 0.000 2.080 36 R HA -0.074 4.266 4.340 0.000 0.000 0.236 36 R C 2.277 178.584 176.300 0.010 0.000 1.137 36 R CA 1.504 57.620 56.100 0.025 0.000 0.943 36 R CB -0.658 29.656 30.300 0.022 0.000 0.846 36 R HN 0.233 nan 8.270 nan 0.000 0.431 37 L N -0.393 120.835 121.223 0.008 0.000 2.081 37 L HA -0.233 4.107 4.340 0.000 0.000 0.212 37 L C 2.408 179.263 176.870 -0.024 0.000 1.080 37 L CA 1.515 56.348 54.840 -0.012 0.000 0.754 37 L CB -0.587 41.462 42.059 -0.017 0.000 0.893 37 L HN 0.317 nan 8.230 nan 0.000 0.433 38 A N -0.491 122.315 122.820 -0.024 0.000 1.898 38 A HA -0.155 4.165 4.320 0.000 0.000 0.216 38 A C 2.348 179.917 177.584 -0.024 0.000 1.181 38 A CA 1.022 53.035 52.037 -0.038 0.000 0.620 38 A CB -0.335 18.631 19.000 -0.056 0.000 0.819 38 A HN 0.228 nan 8.150 nan 0.000 0.442 39 R N -0.394 120.101 120.500 -0.009 0.000 2.083 39 R HA -0.143 4.197 4.340 0.000 0.000 0.237 39 R C 2.248 178.542 176.300 -0.009 0.000 1.137 39 R CA 1.816 57.913 56.100 -0.005 0.000 0.951 39 R CB -0.774 29.529 30.300 0.005 0.000 0.851 39 R HN 0.631 nan 8.270 nan 0.000 0.434 40 R N 0.237 120.731 120.500 -0.011 0.000 2.152 40 R HA -0.065 4.275 4.340 0.000 0.000 0.232 40 R C 1.970 178.259 176.300 -0.019 0.000 1.117 40 R CA 1.556 57.648 56.100 -0.013 0.000 0.981 40 R CB -0.528 29.765 30.300 -0.013 0.000 0.870 40 R HN 0.317 nan 8.270 nan 0.000 0.451 41 G N -1.417 107.368 108.800 -0.025 0.000 2.813 41 G HA2 0.115 4.075 3.960 0.000 0.000 0.209 41 G HA3 0.115 4.075 3.960 0.000 0.000 0.209 41 G C 0.822 175.707 174.900 -0.026 0.000 1.150 41 G CA 0.307 45.389 45.100 -0.030 0.000 0.785 41 G HN 0.558 nan 8.290 nan 0.000 0.535 42 G N -1.155 107.632 108.800 -0.020 0.000 2.132 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.228 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.228 42 G C 0.113 175.002 174.900 -0.018 0.000 1.000 42 G CA 0.030 45.120 45.100 -0.017 0.000 0.693 42 G HN 0.668 nan 8.290 nan 0.000 0.515 43 V N 0.823 120.723 119.914 -0.022 0.000 2.461 43 V HA 0.359 4.479 4.120 0.000 0.000 0.275 43 V C 1.540 177.624 176.094 -0.016 0.000 1.047 43 V CA 0.679 62.964 62.300 -0.026 0.000 0.955 43 V CB 1.577 33.376 31.823 -0.040 0.000 0.988 43 V HN 0.398 nan 8.190 nan 0.000 0.471 44 K N 4.378 124.770 120.400 -0.013 0.000 2.056 44 K HA 0.199 4.519 4.320 0.000 0.000 0.205 44 K C 0.590 177.189 176.600 -0.001 0.000 1.035 44 K CA 0.485 56.769 56.287 -0.005 0.000 0.955 44 K CB 0.306 32.803 32.500 -0.005 0.000 0.769 44 K HN 0.557 nan 8.250 nan 0.000 0.447 45 R N 0.694 121.191 120.500 -0.006 0.000 2.460 45 R HA 0.432 4.772 4.340 0.000 0.000 0.303 45 R C -0.766 175.525 176.300 -0.015 0.000 0.968 45 R CA -0.461 55.639 56.100 -0.000 0.000 0.889 45 R CB 1.678 31.979 30.300 0.002 0.000 1.123 45 R HN 0.123 nan 8.270 nan 0.000 0.455 46 I N 1.516 122.083 120.570 -0.005 0.000 2.448 46 I HA 0.092 4.262 4.170 0.000 0.000 0.281 46 I C 0.260 176.367 176.117 -0.017 0.000 1.027 46 I CA -0.460 60.808 61.300 -0.053 0.000 1.111 46 I CB 1.985 39.930 38.000 -0.092 0.000 1.236 46 I HN 0.579 nan 8.210 nan 0.000 0.452 47 S N 4.018 119.694 115.700 -0.040 0.000 2.558 47 S HA 0.060 4.530 4.470 0.000 0.000 0.288 47 S C 1.595 176.222 174.600 0.046 0.000 1.318 47 S CA 0.319 58.521 58.200 0.004 0.000 1.056 47 S CB 1.104 64.295 63.200 -0.015 0.000 0.853 47 S HN 0.852 nan 8.310 nan 0.000 0.505 48 G N 3.736 112.622 108.800 0.143 0.000 2.501 48 G HA2 -0.102 3.858 3.960 0.000 0.000 0.220 48 G HA3 -0.102 3.858 3.960 0.000 0.000 0.220 48 G C 1.162 176.220 174.900 0.262 0.000 1.114 48 G CA 0.642 45.909 45.100 0.280 0.000 0.757 48 G HN 0.735 nan 8.290 nan 0.000 0.559 49 L N 0.310 121.595 121.223 0.104 0.000 2.270 49 L HA 0.076 4.416 4.340 0.000 0.000 0.210 49 L C 2.592 179.471 176.870 0.015 0.000 1.104 49 L CA 0.378 55.257 54.840 0.066 0.000 0.804 49 L CB -0.219 41.857 42.059 0.028 0.000 0.937 49 L HN 0.385 nan 8.230 nan 0.000 0.450 50 I N -3.729 116.780 120.570 -0.101 0.000 2.850 50 I HA -0.234 3.936 4.170 0.000 0.000 0.266 50 I C 1.971 177.953 176.117 -0.224 0.000 1.257 50 I CA 1.443 62.630 61.300 -0.188 0.000 1.465 50 I CB -0.831 37.012 38.000 -0.261 0.000 1.091 50 I HN 0.048 nan 8.210 nan 0.000 0.467 51 Y N 0.856 121.154 120.300 -0.004 0.000 2.263 51 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 51 Y C 2.650 178.549 175.900 -0.001 0.000 1.130 51 Y CA 1.583 59.681 58.100 -0.003 0.000 1.179 51 Y CB -0.435 38.023 38.460 -0.002 0.000 0.998 51 Y HN 0.221 nan 8.280 nan 0.000 0.532 52 E N 0.364 120.650 120.200 0.142 0.000 2.170 52 E HA -0.127 4.223 4.350 0.000 0.000 0.191 52 E C 1.952 178.578 176.600 0.043 0.000 0.981 52 E CA 0.825 57.275 56.400 0.083 0.000 0.830 52 E CB 0.017 29.759 29.700 0.069 0.000 0.775 52 E HN 0.331 nan 8.360 nan 0.000 0.470 53 E N -0.565 119.647 120.200 0.021 0.000 2.077 53 E HA -0.117 4.233 4.350 0.000 0.000 0.193 53 E C 1.804 178.401 176.600 -0.005 0.000 0.989 53 E CA 1.913 58.313 56.400 0.000 0.000 0.800 53 E CB -0.492 29.196 29.700 -0.021 0.000 0.746 53 E HN 0.194 nan 8.360 nan 0.000 0.452 54 T N 0.391 114.934 114.554 -0.018 0.000 2.788 54 T HA -0.080 4.270 4.350 0.000 0.000 0.268 54 T C 1.754 176.458 174.700 0.008 0.000 1.044 54 T CA 1.203 63.290 62.100 -0.021 0.000 1.139 54 T CB -0.171 68.670 68.868 -0.045 0.000 0.867 54 T HN 0.173 nan 8.240 nan 0.000 0.454 55 R N 0.440 120.957 120.500 0.029 0.000 2.096 55 R HA -0.035 4.305 4.340 0.000 0.000 0.235 55 R C 2.821 179.143 176.300 0.036 0.000 1.127 55 R CA 1.222 57.344 56.100 0.038 0.000 0.968 55 R CB -0.698 29.630 30.300 0.047 0.000 0.861 55 R HN 0.431 nan 8.270 nan 0.000 0.440 56 G N 1.058 109.876 108.800 0.030 0.000 2.459 56 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 56 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 56 G C 1.547 176.470 174.900 0.040 0.000 1.183 56 G CA 1.340 46.458 45.100 0.031 0.000 0.776 56 G HN 0.303 nan 8.290 nan 0.000 0.552 57 V N -0.441 119.493 119.914 0.034 0.000 2.295 57 V HA -0.077 4.043 4.120 0.000 0.000 0.246 57 V C 2.639 178.785 176.094 0.087 0.000 1.049 57 V CA 1.762 64.091 62.300 0.049 0.000 1.024 57 V CB -0.858 30.977 31.823 0.018 0.000 0.648 57 V HN 0.217 nan 8.190 nan 0.000 0.447 58 L N 0.887 122.146 121.223 0.060 0.000 2.079 58 L HA -0.150 4.190 4.340 0.000 0.000 0.210 58 L C 2.550 179.509 176.870 0.148 0.000 1.081 58 L CA 2.637 57.532 54.840 0.092 0.000 0.752 58 L CB -0.981 41.107 42.059 0.047 0.000 0.896 58 L HN 0.507 nan 8.230 nan 0.000 0.433 59 K N -1.330 119.128 120.400 0.096 0.000 2.025 59 K HA -0.106 4.214 4.320 0.000 0.000 0.207 59 K C 1.929 178.576 176.600 0.078 0.000 1.049 59 K CA 1.617 57.950 56.287 0.077 0.000 0.933 59 K CB -0.167 32.363 32.500 0.050 0.000 0.714 59 K HN 0.236 nan 8.250 nan 0.000 0.438 60 V N 1.184 121.148 119.914 0.083 0.000 2.343 60 V HA -0.230 3.890 4.120 0.000 0.000 0.247 60 V C 2.020 178.162 176.094 0.081 0.000 1.051 60 V CA 1.941 64.282 62.300 0.068 0.000 1.036 60 V CB -0.575 31.288 31.823 0.067 0.000 0.654 60 V HN 0.367 nan 8.190 nan 0.000 0.451 61 F N 0.234 120.184 119.950 0.000 0.000 2.102 61 F HA -0.178 4.349 4.527 0.000 0.000 0.298 61 F C 2.048 177.848 175.800 -0.000 0.000 1.105 61 F CA 1.785 59.785 58.000 -0.001 0.000 1.239 61 F CB -0.250 38.748 39.000 -0.004 0.000 0.991 61 F HN 0.026 nan 8.300 nan 0.000 0.474 62 L N 0.100 121.348 121.223 0.042 0.000 2.083 62 L HA -0.189 4.151 4.340 0.000 0.000 0.209 62 L C 2.404 179.214 176.870 -0.100 0.000 1.083 62 L CA 1.540 56.348 54.840 -0.053 0.000 0.752 62 L CB -0.677 41.424 42.059 0.070 0.000 0.899 62 L HN 0.213 nan 8.230 nan 0.000 0.433 63 E N -0.061 120.106 120.200 -0.055 0.000 2.017 63 E HA -0.224 4.126 4.350 0.000 0.000 0.193 63 E C 1.934 178.484 176.600 -0.083 0.000 0.997 63 E CA 1.435 57.807 56.400 -0.048 0.000 0.804 63 E CB -0.135 29.553 29.700 -0.021 0.000 0.757 63 E HN 0.424 nan 8.360 nan 0.000 0.448 64 N N 0.344 118.978 118.700 -0.110 0.000 2.094 64 N HA -0.158 4.582 4.740 0.000 0.000 0.191 64 N C 1.861 177.275 175.510 -0.160 0.000 1.023 64 N CA 1.102 54.078 53.050 -0.124 0.000 0.857 64 N CB -0.449 37.959 38.487 -0.133 0.000 1.013 64 N HN 0.006 nan 8.380 nan 0.000 0.426 65 V N 0.950 120.699 119.914 -0.274 0.000 2.379 65 V HA -0.073 4.047 4.120 0.000 0.000 0.245 65 V C 2.138 178.157 176.094 -0.125 0.000 1.044 65 V CA 1.056 63.202 62.300 -0.256 0.000 1.036 65 V CB -0.340 31.210 31.823 -0.454 0.000 0.664 65 V HN 0.240 nan 8.190 nan 0.000 0.453 66 I N -0.425 120.080 120.570 -0.108 0.000 2.546 66 I HA -0.162 4.008 4.170 0.000 0.000 0.255 66 I C 2.728 178.831 176.117 -0.023 0.000 1.163 66 I CA 1.107 62.377 61.300 -0.051 0.000 1.457 66 I CB -0.388 37.587 38.000 -0.041 0.000 1.092 66 I HN 0.227 nan 8.210 nan 0.000 0.434 67 R N 1.240 121.719 120.500 -0.033 0.000 2.070 67 R HA -0.203 4.137 4.340 0.000 0.000 0.232 67 R C 1.768 178.065 176.300 -0.005 0.000 1.138 67 R CA 2.167 58.254 56.100 -0.021 0.000 0.936 67 R CB -0.254 30.027 30.300 -0.031 0.000 0.839 67 R HN 0.246 nan 8.270 nan 0.000 0.429 68 D N 0.155 120.556 120.400 0.002 0.000 2.218 68 D HA -0.104 4.536 4.640 0.000 0.000 0.204 68 D C 1.640 178.039 176.300 0.165 0.000 0.976 68 D CA 1.246 55.271 54.000 0.042 0.000 0.853 68 D CB -0.139 40.706 40.800 0.075 0.000 0.939 68 D HN 0.392 nan 8.370 nan 0.000 0.481 69 A N 0.667 123.563 122.820 0.128 0.000 1.898 69 A HA -0.130 4.190 4.320 0.000 0.000 0.216 69 A C 2.417 180.092 177.584 0.151 0.000 1.181 69 A CA 1.829 53.959 52.037 0.154 0.000 0.620 69 A CB -0.705 18.320 19.000 0.041 0.000 0.819 69 A HN 0.243 nan 8.150 nan 0.000 0.442 70 V N -3.184 116.778 119.914 0.080 0.000 2.871 70 V HA -0.077 4.043 4.120 0.000 0.000 0.256 70 V C 1.998 178.129 176.094 0.062 0.000 1.082 70 V CA 2.408 64.746 62.300 0.063 0.000 1.105 70 V CB -1.414 30.426 31.823 0.028 0.000 0.713 70 V HN 0.377 nan 8.190 nan 0.000 0.473 71 T N -0.037 114.538 114.554 0.034 0.000 2.821 71 T HA -0.073 4.277 4.350 0.000 0.000 0.267 71 T C 1.671 176.358 174.700 -0.021 0.000 1.046 71 T CA 2.192 64.272 62.100 -0.035 0.000 1.139 71 T CB -0.430 68.360 68.868 -0.130 0.000 0.871 71 T HN 0.612 nan 8.240 nan 0.000 0.454 72 Y N 1.795 122.136 120.300 0.069 0.000 2.314 72 Y HA -0.085 4.465 4.550 0.000 0.000 0.293 72 Y C 2.899 178.870 175.900 0.118 0.000 1.129 72 Y CA 0.920 59.080 58.100 0.100 0.000 1.201 72 Y CB -0.801 37.737 38.460 0.132 0.000 0.999 72 Y HN 0.214 nan 8.280 nan 0.000 0.541 73 T N -0.769 113.925 114.554 0.232 0.000 2.732 73 T HA -0.162 4.188 4.350 0.000 0.000 0.261 73 T C 1.545 176.313 174.700 0.113 0.000 1.040 73 T CA 1.406 63.596 62.100 0.151 0.000 1.145 73 T CB -0.314 68.612 68.868 0.096 0.000 0.866 73 T HN 0.328 nan 8.240 nan 0.000 0.427 74 E N 0.052 120.302 120.200 0.083 0.000 2.455 74 E HA -0.172 4.179 4.350 0.000 0.000 0.202 74 E C 1.946 178.570 176.600 0.041 0.000 1.045 74 E CA 0.454 56.880 56.400 0.042 0.000 0.872 74 E CB -0.084 29.627 29.700 0.019 0.000 0.792 74 E HN 0.529 nan 8.360 nan 0.000 0.542 75 H N -0.308 118.781 119.070 0.032 0.000 2.370 75 H HA 0.153 4.709 4.556 0.000 0.000 0.304 75 H C 1.615 176.968 175.328 0.041 0.000 1.055 75 H CA 1.236 57.300 56.048 0.026 0.000 1.373 75 H CB 0.309 30.085 29.762 0.023 0.000 1.423 75 H HN 0.139 nan 8.280 nan 0.000 0.533 76 A N 0.782 123.701 122.820 0.165 0.000 2.261 76 A HA 0.075 4.395 4.320 0.000 0.000 0.208 76 A C 0.881 178.487 177.584 0.037 0.000 1.223 76 A CA 0.221 52.323 52.037 0.109 0.000 0.833 76 A CB -0.314 18.766 19.000 0.134 0.000 0.830 76 A HN 0.495 nan 8.150 nan 0.000 0.483 77 K N -0.827 119.577 120.400 0.007 0.000 3.167 77 K HA -0.151 4.169 4.320 0.000 0.000 0.272 77 K C -0.803 175.807 176.600 0.016 0.000 1.137 77 K CA 0.719 57.002 56.287 -0.005 0.000 0.800 77 K CB -1.051 31.437 32.500 -0.021 0.000 1.253 77 K HN 0.702 nan 8.250 nan 0.000 0.497 78 R N 0.554 121.074 120.500 0.034 0.000 2.387 78 R HA 0.250 4.590 4.340 0.000 0.000 0.314 78 R C 0.894 177.212 176.300 0.030 0.000 0.958 78 R CA -0.927 55.194 56.100 0.034 0.000 0.846 78 R CB 1.119 31.447 30.300 0.047 0.000 1.147 78 R HN -0.094 nan 8.270 nan 0.000 0.447 79 K N 0.886 121.299 120.400 0.021 0.000 2.366 79 K HA 0.026 4.346 4.320 0.000 0.000 0.198 79 K C 0.149 176.760 176.600 0.019 0.000 1.044 79 K CA 0.866 57.164 56.287 0.017 0.000 0.973 79 K CB 0.428 32.935 32.500 0.012 0.000 0.767 79 K HN 0.529 nan 8.250 nan 0.000 0.475 80 T N 1.473 116.040 114.554 0.021 0.000 2.767 80 T HA 0.232 4.582 4.350 0.000 0.000 0.288 80 T C -0.112 174.603 174.700 0.024 0.000 0.963 80 T CA -0.475 61.637 62.100 0.019 0.000 1.019 80 T CB 2.189 71.067 68.868 0.017 0.000 0.923 80 T HN -0.277 nan 8.240 nan 0.000 0.468 81 V N 4.281 124.206 119.914 0.018 0.000 2.372 81 V HA 0.214 4.334 4.120 0.000 0.000 0.261 81 V C 1.112 177.206 176.094 0.000 0.000 1.055 81 V CA -0.466 61.845 62.300 0.018 0.000 0.930 81 V CB 0.579 32.408 31.823 0.012 0.000 1.031 81 V HN 1.003 nan 8.190 nan 0.000 0.479 82 T N 4.164 118.718 114.554 0.000 0.000 2.828 82 T HA 0.399 4.749 4.350 0.000 0.000 0.290 82 T C 1.411 176.075 174.700 -0.060 0.000 1.019 82 T CA 0.221 62.310 62.100 -0.018 0.000 1.031 82 T CB 1.372 70.234 68.868 -0.009 0.000 1.001 82 T HN 0.794 nan 8.240 nan 0.000 0.531 83 A N 3.696 126.478 122.820 -0.063 0.000 2.019 83 A HA 0.007 4.327 4.320 0.000 0.000 0.219 83 A C 2.366 179.842 177.584 -0.181 0.000 1.164 83 A CA 1.050 53.019 52.037 -0.113 0.000 0.644 83 A CB -0.562 18.421 19.000 -0.028 0.000 0.805 83 A HN 0.802 nan 8.150 nan 0.000 0.449 84 M N -0.135 119.344 119.600 -0.201 0.000 2.374 84 M HA -0.092 4.388 4.480 0.000 0.000 0.264 84 M C 0.910 176.834 176.300 -0.626 0.000 1.067 84 M CA 1.108 56.149 55.300 -0.432 0.000 1.103 84 M CB -0.995 31.388 32.600 -0.362 0.000 1.402 84 M HN 0.349 nan 8.290 nan 0.000 0.444 85 D N -0.188 120.037 120.400 -0.291 0.000 2.123 85 D HA -0.066 4.574 4.640 0.000 0.000 0.200 85 D C 2.143 178.340 176.300 -0.172 0.000 0.976 85 D CA 0.975 54.877 54.000 -0.164 0.000 0.831 85 D CB -0.057 40.746 40.800 0.006 0.000 0.974 85 D HN 0.151 nan 8.370 nan 0.000 0.469 86 V N 0.761 120.571 119.914 -0.175 0.000 2.515 86 V HA -0.163 3.957 4.120 0.000 0.000 0.250 86 V C 2.564 178.552 176.094 -0.177 0.000 1.058 86 V CA 0.817 63.025 62.300 -0.153 0.000 1.064 86 V CB -0.273 31.441 31.823 -0.182 0.000 0.675 86 V HN 0.043 nan 8.190 nan 0.000 0.461 87 V N -0.929 118.825 119.914 -0.267 0.000 2.270 87 V HA -0.233 3.887 4.120 0.000 0.000 0.245 87 V C 2.281 178.274 176.094 -0.168 0.000 1.043 87 V CA 1.961 64.121 62.300 -0.232 0.000 1.014 87 V CB -0.779 30.862 31.823 -0.303 0.000 0.645 87 V HN 0.475 nan 8.190 nan 0.000 0.447 88 Y N 0.889 121.043 120.300 -0.244 0.000 2.224 88 Y HA -0.138 4.413 4.550 0.000 0.000 0.289 88 Y C 2.554 178.315 175.900 -0.232 0.000 1.146 88 Y CA 0.730 58.596 58.100 -0.390 0.000 1.182 88 Y CB -1.478 36.391 38.460 -0.986 0.000 0.983 88 Y HN 0.196 nan 8.280 nan 0.000 0.524 89 A N 0.224 123.043 122.820 -0.003 0.000 1.883 89 A HA -0.167 4.153 4.320 0.000 0.000 0.217 89 A C 2.362 179.975 177.584 0.049 0.000 1.186 89 A CA 1.735 53.843 52.037 0.118 0.000 0.624 89 A CB -1.174 17.868 19.000 0.071 0.000 0.822 89 A HN 0.451 nan 8.150 nan 0.000 0.444 90 L N -0.835 120.387 121.223 -0.001 0.000 2.083 90 L HA -0.187 4.153 4.340 0.000 0.000 0.209 90 L C 2.644 179.539 176.870 0.043 0.000 1.083 90 L CA 1.830 56.674 54.840 0.007 0.000 0.752 90 L CB -0.363 41.699 42.059 0.006 0.000 0.899 90 L HN 0.431 nan 8.230 nan 0.000 0.433 91 K N 0.028 120.464 120.400 0.060 0.000 2.097 91 K HA -0.159 4.161 4.320 0.000 0.000 0.206 91 K C 2.296 178.941 176.600 0.075 0.000 1.049 91 K CA 1.089 57.422 56.287 0.077 0.000 0.933 91 K CB 0.065 32.629 32.500 0.106 0.000 0.717 91 K HN 0.194 nan 8.250 nan 0.000 0.442 92 R N 0.086 120.642 120.500 0.093 0.000 2.115 92 R HA -0.110 4.230 4.340 0.000 0.000 0.230 92 R C 1.961 178.295 176.300 0.056 0.000 1.111 92 R CA 1.120 57.276 56.100 0.093 0.000 0.976 92 R CB 0.000 30.388 30.300 0.146 0.000 0.870 92 R HN 0.159 nan 8.270 nan 0.000 0.445 93 Q N 0.084 119.910 119.800 0.043 0.000 2.472 93 Q HA -0.039 4.301 4.340 0.000 0.000 0.208 93 Q C 0.435 176.463 176.000 0.046 0.000 0.958 93 Q CA 1.303 57.123 55.803 0.028 0.000 0.932 93 Q CB 0.537 29.274 28.738 -0.002 0.000 1.007 93 Q HN 0.441 nan 8.270 nan 0.000 0.508 94 E N -0.306 119.923 120.200 0.048 0.000 3.687 94 E HA -0.216 4.134 4.350 0.000 0.000 0.319 94 E C -0.117 176.511 176.600 0.046 0.000 0.821 94 E CA 1.001 57.428 56.400 0.044 0.000 1.195 94 E CB -2.355 nan 29.700 nan 0.000 1.605 94 E HN 0.428 nan 8.360 nan 0.000 0.419 95 R N 0.790 121.323 120.500 0.055 0.000 2.477 95 R HA 0.398 4.738 4.340 0.000 0.000 0.285 95 R C -0.518 175.806 176.300 0.040 0.000 1.415 95 R CA -0.319 55.814 56.100 0.056 0.000 1.446 95 R CB 0.993 31.359 30.300 0.110 0.000 1.110 95 R HN 0.225 nan 8.270 nan 0.000 0.590 96 T N 3.145 117.708 114.554 0.016 0.000 2.853 96 T HA 0.098 4.448 4.350 0.000 0.000 0.298 96 T C -0.123 174.566 174.700 -0.020 0.000 0.978 96 T CA 0.069 62.182 62.100 0.022 0.000 1.152 96 T CB 0.524 69.404 68.868 0.021 0.000 0.914 96 T HN 0.185 nan 8.240 nan 0.000 0.539 97 L N 5.274 126.543 121.223 0.077 0.000 2.325 97 L HA 0.497 4.837 4.340 0.000 0.000 0.281 97 L C -1.418 175.657 176.870 0.342 0.000 1.004 97 L CA -0.751 54.166 54.840 0.128 0.000 0.823 97 L CB 0.647 42.782 42.059 0.127 0.000 1.236 97 L HN 0.450 nan 8.230 nan 0.000 0.415 98 Y N 3.880 124.249 120.300 0.115 0.000 2.334 98 Y HA 0.631 5.181 4.550 0.000 0.000 0.328 98 Y C 1.278 177.208 175.900 0.050 0.000 1.130 98 Y CA -0.998 57.147 58.100 0.074 0.000 1.163 98 Y CB 1.758 40.235 38.460 0.029 0.000 1.207 98 Y HN 0.759 nan 8.280 nan 0.000 0.471 99 G N 1.308 110.158 108.800 0.083 0.000 2.205 99 G HA2 -0.229 3.731 3.960 0.000 0.000 0.180 99 G HA3 -0.229 3.731 3.960 0.000 0.000 0.180 99 G C -0.022 174.496 174.900 -0.636 0.000 1.004 99 G CA -0.313 44.625 45.100 -0.270 0.000 0.670 99 G HN 0.490 nan 8.290 nan 0.000 0.496 100 F N 0.785 120.737 119.950 0.004 0.000 2.772 100 F HA 0.537 5.064 4.527 0.000 0.000 0.316 100 F C 1.484 177.254 175.800 -0.051 0.000 1.114 100 F CA 0.704 58.689 58.000 -0.025 0.000 1.191 100 F CB 1.262 40.242 39.000 -0.032 0.000 1.065 100 F HN 0.712 nan 8.300 nan 0.000 0.534 101 G N -0.040 108.785 108.800 0.043 0.000 2.013 101 G HA2 0.378 4.338 3.960 0.000 0.000 0.076 101 G HA3 0.378 4.338 3.960 0.000 0.000 0.076 101 G C -0.113 174.777 174.900 -0.017 0.000 1.053 101 G CA 0.106 45.207 45.100 0.002 0.000 1.230 101 G HN 0.811 nan 8.290 nan 0.000 0.431 102 G N 0.000 108.796 108.800 -0.007 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 45.102 45.100 0.004 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925