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 2vqg_1_B DATA FIRST_RESID 11 DATA SEQUENCE KELSPQYNWV AcGILEGGLK AAGVLEEGQY NRELAEAIAA KGEGFWTTQF DATA SEQUENCE PQIGDWNEDQ AAALADRAQT cGLVKAD 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 11 K HA 0.000 nan 4.320 nan 0.000 0.000 11 K C 0.000 176.608 176.600 0.014 0.000 0.000 11 K CA 0.000 56.292 56.287 0.009 0.000 0.000 11 K CB 0.000 32.502 32.500 0.004 0.000 0.000 12 E N 2.041 122.252 120.200 0.018 0.000 2.046 12 E HA 0.106 4.456 4.350 0.000 0.000 0.190 12 E C 0.355 176.975 176.600 0.033 0.000 0.982 12 E CA 0.304 56.717 56.400 0.022 0.000 0.800 12 E CB 0.172 29.883 29.700 0.019 0.000 0.756 12 E HN 0.257 nan 8.360 nan 0.000 0.449 13 L N 1.952 123.197 121.223 0.036 0.000 2.499 13 L HA -0.007 4.333 4.340 0.000 0.000 0.273 13 L C 0.109 177.013 176.870 0.056 0.000 1.195 13 L CA -0.166 54.706 54.840 0.053 0.000 0.882 13 L CB 0.777 42.867 42.059 0.052 0.000 1.133 13 L HN 0.101 nan 8.230 nan 0.000 0.483 14 S N 5.604 121.359 115.700 0.091 0.000 2.448 14 S HA 0.245 4.715 4.470 0.000 0.000 0.279 14 S C -1.121 173.496 174.600 0.029 0.000 1.195 14 S CA -1.450 56.789 58.200 0.066 0.000 1.051 14 S CB 0.898 64.172 63.200 0.124 0.000 0.948 14 S HN 0.425 nan 8.310 nan 0.000 0.493 15 P HA -0.148 nan 4.420 nan 0.000 0.226 15 P C 0.769 177.991 177.300 -0.130 0.000 1.146 15 P CA 0.938 64.000 63.100 -0.063 0.000 0.773 15 P CB 0.055 31.712 31.700 -0.071 0.000 0.772 16 Q N -1.425 118.254 119.800 -0.202 0.000 2.297 16 Q HA -0.148 4.193 4.340 0.000 0.000 0.208 16 Q C 0.608 176.266 176.000 -0.570 0.000 0.981 16 Q CA 1.206 56.748 55.803 -0.436 0.000 0.876 16 Q CB -0.370 27.992 28.738 -0.628 0.000 0.921 16 Q HN 0.447 nan 8.270 nan 0.000 0.446 17 Y N 0.102 120.391 120.300 -0.019 0.000 2.706 17 Y HA 0.143 4.693 4.550 0.000 0.000 0.255 17 Y C 0.046 175.952 175.900 0.010 0.000 1.163 17 Y CA -1.312 56.786 58.100 -0.003 0.000 1.174 17 Y CB -0.126 38.338 38.460 0.006 0.000 1.200 17 Y HN 0.166 nan 8.280 nan 0.000 0.544 18 N N -0.711 118.029 118.700 0.067 0.000 2.327 18 N HA -0.069 4.671 4.740 0.000 0.000 0.257 18 N C 1.218 176.764 175.510 0.060 0.000 1.281 18 N CA -0.444 52.639 53.050 0.055 0.000 0.942 18 N CB 0.071 38.527 38.487 -0.052 0.000 1.199 18 N HN 0.328 nan 8.380 nan 0.000 0.532 19 W N -0.781 120.537 121.300 0.031 0.000 2.425 19 W HA -0.036 4.624 4.660 0.000 0.000 0.277 19 W C 0.579 177.108 176.519 0.017 0.000 1.231 19 W CA 0.304 57.664 57.345 0.025 0.000 1.248 19 W CB -1.263 28.207 29.460 0.018 0.000 1.117 19 W HN 0.196 nan 8.180 nan 0.000 0.568 20 V N 2.655 122.120 119.914 -0.749 0.000 2.270 20 V HA -0.264 3.856 4.120 0.000 0.000 0.245 20 V C 3.101 179.033 176.094 -0.271 0.000 1.043 20 V CA 2.936 64.815 62.300 -0.702 0.000 1.014 20 V CB -1.607 29.685 31.823 -0.885 0.000 0.645 20 V HN 0.232 nan 8.190 nan 0.000 0.447 21 A N -0.800 121.888 122.820 -0.220 0.000 1.883 21 A HA -0.279 4.041 4.320 0.000 0.000 0.217 21 A C 2.350 179.904 177.584 -0.050 0.000 1.186 21 A CA 2.403 54.361 52.037 -0.132 0.000 0.624 21 A CB -1.246 17.661 19.000 -0.156 0.000 0.822 21 A HN 0.601 nan 8.150 nan 0.000 0.444 22 c N -1.049 117.559 118.600 0.013 0.000 2.425 22 c HA 0.032 4.602 4.570 0.000 0.000 0.277 22 c C 2.973 177.110 174.090 0.078 0.000 1.280 22 c CA 0.482 56.859 56.329 0.080 0.000 1.744 22 c CB -1.647 40.946 42.510 0.139 0.000 1.989 22 c HN 0.722 nan 8.230 nan 0.000 0.491 23 G N 0.584 109.440 108.800 0.093 0.000 2.418 23 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 23 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 23 G C 1.466 176.401 174.900 0.058 0.000 1.158 23 G CA 0.755 45.923 45.100 0.114 0.000 0.771 23 G HN 0.528 nan 8.290 nan 0.000 0.545 24 I N 0.069 120.648 120.570 0.014 0.000 2.179 24 I HA -0.136 4.034 4.170 0.000 0.000 0.242 24 I C 2.586 178.708 176.117 0.009 0.000 1.088 24 I CA 0.637 61.936 61.300 -0.001 0.000 1.357 24 I CB -0.252 37.727 38.000 -0.035 0.000 1.051 24 I HN 0.171 nan 8.210 nan 0.000 0.409 25 L N 1.041 122.271 121.223 0.011 0.000 2.012 25 L HA -0.254 4.086 4.340 0.000 0.000 0.210 25 L C 2.458 179.347 176.870 0.031 0.000 1.073 25 L CA 1.993 56.845 54.840 0.020 0.000 0.748 25 L CB -0.719 41.358 42.059 0.030 0.000 0.891 25 L HN 0.269 nan 8.230 nan 0.000 0.431 26 E N -0.935 119.289 120.200 0.041 0.000 2.038 26 E HA -0.208 4.142 4.350 0.000 0.000 0.195 26 E C 2.093 178.713 176.600 0.034 0.000 1.000 26 E CA 1.283 57.707 56.400 0.040 0.000 0.803 26 E CB -0.579 29.151 29.700 0.050 0.000 0.750 26 E HN 0.610 nan 8.360 nan 0.000 0.448 27 G N 0.127 108.948 108.800 0.036 0.000 2.446 27 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 27 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 27 G C 1.558 176.473 174.900 0.025 0.000 1.168 27 G CA 0.878 45.996 45.100 0.031 0.000 0.771 27 G HN 0.453 nan 8.290 nan 0.000 0.551 28 G N 0.674 109.487 108.800 0.022 0.000 2.418 28 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 28 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 28 G C 1.814 176.729 174.900 0.023 0.000 1.158 28 G CA 0.718 45.830 45.100 0.021 0.000 0.771 28 G HN 0.423 nan 8.290 nan 0.000 0.545 29 L N -0.282 120.956 121.223 0.025 0.000 2.109 29 L HA 0.012 4.352 4.340 0.000 0.000 0.207 29 L C 2.953 179.838 176.870 0.024 0.000 1.086 29 L CA 0.981 55.836 54.840 0.026 0.000 0.760 29 L CB -0.241 41.833 42.059 0.026 0.000 0.910 29 L HN 0.175 nan 8.230 nan 0.000 0.437 30 K N 0.154 120.568 120.400 0.023 0.000 2.026 30 K HA -0.129 4.191 4.320 0.000 0.000 0.208 30 K C 2.238 178.851 176.600 0.021 0.000 1.048 30 K CA 1.388 57.688 56.287 0.022 0.000 0.929 30 K CB -0.254 32.259 32.500 0.021 0.000 0.713 30 K HN 0.252 nan 8.250 nan 0.000 0.439 31 A N 1.326 124.160 122.820 0.022 0.000 1.972 31 A HA -0.094 4.226 4.320 0.000 0.000 0.219 31 A C 2.215 179.813 177.584 0.023 0.000 1.169 31 A CA 1.774 53.823 52.037 0.021 0.000 0.635 31 A CB -0.534 18.478 19.000 0.020 0.000 0.810 31 A HN 0.342 nan 8.150 nan 0.000 0.446 32 A N -1.546 121.289 122.820 0.025 0.000 2.235 32 A HA 0.386 4.706 4.320 0.000 0.000 0.208 32 A C 1.795 179.396 177.584 0.029 0.000 1.172 32 A CA 1.200 53.254 52.037 0.029 0.000 0.786 32 A CB -1.086 17.933 19.000 0.032 0.000 0.804 32 A HN 1.907 nan 8.150 nan 0.000 0.479 33 G N -1.172 107.643 108.800 0.025 0.000 2.198 33 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 33 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 33 G C 0.892 175.807 174.900 0.026 0.000 1.025 33 G CA 1.042 46.156 45.100 0.024 0.000 0.769 33 G HN 1.572 nan 8.290 nan 0.000 0.507 34 V N -3.639 116.291 119.914 0.027 0.000 3.379 34 V HA 0.650 4.770 4.120 0.000 0.000 0.249 34 V C 1.141 177.250 176.094 0.025 0.000 1.184 34 V CA 0.824 63.141 62.300 0.028 0.000 1.106 34 V CB 0.247 32.089 31.823 0.031 0.000 0.826 34 V HN 0.667 nan 8.190 nan 0.000 0.465 35 L N 1.933 123.169 121.223 0.022 0.000 2.292 35 L HA 0.654 4.994 4.340 0.000 0.000 0.284 35 L C -0.247 176.631 176.870 0.014 0.000 1.065 35 L CA 0.261 55.112 54.840 0.018 0.000 0.806 35 L CB 0.785 42.855 42.059 0.018 0.000 1.175 35 L HN 0.432 nan 8.230 nan 0.000 0.431 36 E N 1.598 121.804 120.200 0.009 0.000 2.433 36 E HA 0.345 4.696 4.350 0.000 0.000 0.273 36 E C -1.430 175.165 176.600 -0.008 0.000 0.950 36 E CA -0.974 55.429 56.400 0.004 0.000 0.796 36 E CB 1.574 31.280 29.700 0.010 0.000 1.330 36 E HN 0.541 nan 8.360 nan 0.000 0.455 37 E N -0.221 119.973 120.200 -0.011 0.000 2.384 37 E HA 0.253 4.604 4.350 0.000 0.000 0.266 37 E C 0.528 177.104 176.600 -0.040 0.000 1.012 37 E CA 1.522 57.907 56.400 -0.024 0.000 0.901 37 E CB 0.554 30.245 29.700 -0.016 0.000 0.967 37 E HN 0.666 nan 8.360 nan 0.000 0.435 38 G N 3.318 112.074 108.800 -0.073 0.000 2.168 38 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 38 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 38 G C 0.175 174.969 174.900 -0.176 0.000 0.997 38 G CA 0.551 45.578 45.100 -0.123 0.000 0.708 38 G HN 0.544 nan 8.290 nan 0.000 0.520 39 Q N -0.863 118.860 119.800 -0.129 0.000 2.327 39 Q HA 0.491 4.831 4.340 0.000 0.000 0.254 39 Q C -0.025 175.862 176.000 -0.188 0.000 0.952 39 Q CA -0.369 55.382 55.803 -0.086 0.000 0.884 39 Q CB 0.474 29.201 28.738 -0.018 0.000 1.224 39 Q HN 0.438 nan 8.270 nan 0.000 0.422 40 Y N 1.254 121.556 120.300 0.004 0.000 2.316 40 Y HA -0.030 4.521 4.550 0.000 0.000 0.324 40 Y C 1.422 177.323 175.900 0.001 0.000 1.267 40 Y CA -0.313 57.787 58.100 0.001 0.000 1.311 40 Y CB 0.504 38.964 38.460 0.000 0.000 1.267 40 Y HN 0.725 nan 8.280 nan 0.000 0.516 41 N N 1.559 120.365 118.700 0.176 0.000 2.036 41 N HA -0.253 4.487 4.740 0.000 0.000 0.195 41 N C 1.916 177.474 175.510 0.081 0.000 1.037 41 N CA 1.942 55.047 53.050 0.092 0.000 0.855 41 N CB -0.164 38.367 38.487 0.073 0.000 1.033 41 N HN 0.772 nan 8.380 nan 0.000 0.423 42 R N 0.630 121.184 120.500 0.090 0.000 2.105 42 R HA -0.090 4.250 4.340 0.000 0.000 0.239 42 R C 2.013 178.347 176.300 0.056 0.000 1.135 42 R CA 1.644 57.775 56.100 0.052 0.000 0.967 42 R CB -0.055 30.261 30.300 0.027 0.000 0.861 42 R HN 0.424 nan 8.270 nan 0.000 0.442 43 E N 0.270 120.523 120.200 0.088 0.000 2.077 43 E HA -0.220 4.130 4.350 0.000 0.000 0.193 43 E C 1.974 178.607 176.600 0.055 0.000 0.989 43 E CA 1.178 57.623 56.400 0.076 0.000 0.800 43 E CB -0.167 29.597 29.700 0.107 0.000 0.746 43 E HN 0.210 nan 8.360 nan 0.000 0.452 44 L N 1.194 122.449 121.223 0.054 0.000 2.046 44 L HA -0.131 4.209 4.340 0.000 0.000 0.208 44 L C 2.230 179.119 176.870 0.031 0.000 1.077 44 L CA 2.039 56.901 54.840 0.037 0.000 0.747 44 L CB -0.691 41.387 42.059 0.031 0.000 0.896 44 L HN 0.040 nan 8.230 nan 0.000 0.432 45 A N -0.726 122.112 122.820 0.029 0.000 1.908 45 A HA -0.243 4.077 4.320 0.000 0.000 0.218 45 A C 2.164 179.761 177.584 0.021 0.000 1.181 45 A CA 1.926 53.974 52.037 0.018 0.000 0.627 45 A CB -0.675 18.332 19.000 0.012 0.000 0.818 45 A HN 0.633 nan 8.150 nan 0.000 0.445 46 E N -0.344 119.872 120.200 0.027 0.000 2.077 46 E HA -0.105 4.245 4.350 0.000 0.000 0.193 46 E C 2.333 178.952 176.600 0.032 0.000 0.989 46 E CA 0.916 57.333 56.400 0.028 0.000 0.800 46 E CB -0.292 29.425 29.700 0.028 0.000 0.746 46 E HN 0.629 nan 8.360 nan 0.000 0.452 47 A N 1.236 124.076 122.820 0.033 0.000 1.902 47 A HA -0.168 4.152 4.320 0.000 0.000 0.217 47 A C 2.182 179.788 177.584 0.037 0.000 1.181 47 A CA 1.065 53.122 52.037 0.034 0.000 0.623 47 A CB -0.572 18.448 19.000 0.033 0.000 0.818 47 A HN 0.119 nan 8.150 nan 0.000 0.443 48 I N -0.177 120.413 120.570 0.035 0.000 2.142 48 I HA -0.295 3.875 4.170 0.000 0.000 0.240 48 I C 3.009 179.155 176.117 0.049 0.000 1.078 48 I CA 1.162 62.485 61.300 0.039 0.000 1.343 48 I CB -0.417 37.599 38.000 0.027 0.000 1.046 48 I HN 0.350 nan 8.210 nan 0.000 0.405 49 A N 0.773 123.619 122.820 0.043 0.000 1.908 49 A HA -0.227 4.093 4.320 0.000 0.000 0.218 49 A C 2.540 180.163 177.584 0.065 0.000 1.181 49 A CA 2.067 54.138 52.037 0.056 0.000 0.627 49 A CB -0.946 18.080 19.000 0.043 0.000 0.818 49 A HN 0.463 nan 8.150 nan 0.000 0.445 50 A N -0.420 122.432 122.820 0.053 0.000 1.908 50 A HA -0.164 4.156 4.320 0.000 0.000 0.218 50 A C 2.052 179.672 177.584 0.059 0.000 1.181 50 A CA 1.764 53.832 52.037 0.052 0.000 0.627 50 A CB -0.333 18.692 19.000 0.041 0.000 0.818 50 A HN 0.415 nan 8.150 nan 0.000 0.445 51 K N -0.740 119.696 120.400 0.061 0.000 2.366 51 K HA -0.019 4.301 4.320 0.000 0.000 0.198 51 K C 1.791 178.443 176.600 0.086 0.000 1.044 51 K CA 0.918 57.245 56.287 0.066 0.000 0.973 51 K CB -0.277 32.257 32.500 0.058 0.000 0.767 51 K HN 0.474 nan 8.250 nan 0.000 0.475 52 G N 1.114 109.975 108.800 0.102 0.000 2.777 52 G HA2 -0.078 3.882 3.960 0.000 0.000 0.211 52 G HA3 -0.078 3.882 3.960 0.000 0.000 0.211 52 G C 0.282 175.272 174.900 0.149 0.000 1.149 52 G CA -0.151 45.032 45.100 0.139 0.000 0.785 52 G HN 0.251 nan 8.290 nan 0.000 0.536 53 E N -0.087 120.185 120.200 0.120 0.000 2.383 53 E HA 0.487 4.837 4.350 0.000 0.000 0.264 53 E C 0.613 177.282 176.600 0.116 0.000 1.050 53 E CA 0.430 56.900 56.400 0.116 0.000 0.896 53 E CB 1.129 30.878 29.700 0.083 0.000 0.982 53 E HN 0.262 nan 8.360 nan 0.000 0.424 54 G N 0.890 109.765 108.800 0.124 0.000 2.435 54 G HA2 -0.028 3.932 3.960 0.000 0.000 0.296 54 G HA3 -0.028 3.932 3.960 0.000 0.000 0.296 54 G C -0.402 174.562 174.900 0.108 0.000 1.240 54 G CA -0.706 44.467 45.100 0.121 0.000 0.872 54 G HN 0.509 nan 8.290 nan 0.000 0.480 55 F N 0.001 119.887 119.950 -0.106 0.000 2.091 55 F HA -0.041 4.486 4.527 0.000 0.000 0.299 55 F C 2.193 177.875 175.800 -0.196 0.000 1.103 55 F CA 2.516 60.356 58.000 -0.267 0.000 1.228 55 F CB -0.087 38.581 39.000 -0.554 0.000 0.984 55 F HN 0.454 nan 8.300 nan 0.000 0.477 56 W N 0.133 121.608 121.300 0.292 0.000 2.453 56 W HA -0.080 4.580 4.660 0.000 0.000 0.289 56 W C 2.810 179.432 176.519 0.172 0.000 1.215 56 W CA 1.453 58.943 57.345 0.243 0.000 1.297 56 W CB -1.142 28.420 29.460 0.171 0.000 1.113 56 W HN 0.070 nan 8.180 nan 0.000 0.551 57 T N -2.748 111.993 114.554 0.313 0.000 2.867 57 T HA -0.194 4.156 4.350 0.000 0.000 0.268 57 T C 1.696 176.470 174.700 0.124 0.000 1.057 57 T CA 1.818 64.051 62.100 0.221 0.000 1.136 57 T CB -0.980 68.000 68.868 0.187 0.000 0.874 57 T HN 0.192 nan 8.240 nan 0.000 0.466 58 T N -0.639 113.935 114.554 0.033 0.000 2.942 58 T HA 0.034 4.384 4.350 0.000 0.000 0.265 58 T C 2.019 176.635 174.700 -0.140 0.000 1.062 58 T CA 0.355 62.422 62.100 -0.056 0.000 1.139 58 T CB -0.225 68.583 68.868 -0.100 0.000 0.883 58 T HN 0.241 nan 8.240 nan 0.000 0.468 59 Q N 0.021 119.697 119.800 -0.206 0.000 2.398 59 Q HA 0.283 4.623 4.340 0.000 0.000 0.204 59 Q C -0.539 175.115 176.000 -0.576 0.000 0.932 59 Q CA 0.464 56.007 55.803 -0.432 0.000 0.916 59 Q CB 0.220 28.572 28.738 -0.643 0.000 1.024 59 Q HN 0.622 nan 8.270 nan 0.000 0.504 60 F N 0.631 120.586 119.950 0.007 0.000 2.716 60 F HA 0.283 4.810 4.527 0.000 0.000 0.354 60 F C -1.727 174.105 175.800 0.054 0.000 1.168 60 F CA -2.171 55.861 58.000 0.053 0.000 1.045 60 F CB 1.898 40.964 39.000 0.111 0.000 1.311 60 F HN -0.159 nan 8.300 nan 0.000 0.477 61 P HA -0.200 nan 4.420 nan 0.000 0.217 61 P C 1.334 178.723 177.300 0.149 0.000 1.148 61 P CA 1.466 64.634 63.100 0.112 0.000 0.828 61 P CB 0.280 32.017 31.700 0.062 0.000 0.783 62 Q N -0.719 119.187 119.800 0.177 0.000 2.096 62 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 62 Q C 2.186 178.303 176.000 0.196 0.000 0.982 62 Q CA 1.249 57.150 55.803 0.163 0.000 0.850 62 Q CB -0.522 28.300 28.738 0.140 0.000 0.901 62 Q HN 0.313 nan 8.270 nan 0.000 0.422 63 I N -0.304 120.390 120.570 0.206 0.000 2.353 63 I HA -0.137 4.033 4.170 0.000 0.000 0.248 63 I C 2.322 178.598 176.117 0.265 0.000 1.119 63 I CA 0.924 62.346 61.300 0.203 0.000 1.417 63 I CB -0.630 37.472 38.000 0.171 0.000 1.078 63 I HN 0.254 nan 8.210 nan 0.000 0.421 64 G N 0.811 109.743 108.800 0.220 0.000 2.440 64 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 64 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 64 G C 1.257 176.260 174.900 0.173 0.000 1.154 64 G CA 0.967 46.175 45.100 0.180 0.000 0.767 64 G HN 0.268 nan 8.290 nan 0.000 0.552 65 D N -0.443 120.057 120.400 0.166 0.000 2.117 65 D HA -0.104 4.537 4.640 0.000 0.000 0.197 65 D C 1.858 178.256 176.300 0.163 0.000 0.987 65 D CA 0.632 54.714 54.000 0.136 0.000 0.829 65 D CB -0.395 40.476 40.800 0.117 0.000 0.961 65 D HN 0.549 nan 8.370 nan 0.000 0.460 66 W N 1.792 123.117 121.300 0.040 0.000 2.338 66 W HA -0.240 4.420 4.660 0.000 0.000 0.304 66 W C 2.165 178.704 176.519 0.034 0.000 1.212 66 W CA 1.725 59.088 57.345 0.030 0.000 1.264 66 W CB -0.312 29.161 29.460 0.022 0.000 1.142 66 W HN -0.073 nan 8.180 nan 0.000 0.512 67 N N 0.543 119.501 118.700 0.430 0.000 2.043 67 N HA -0.256 4.484 4.740 0.000 0.000 0.193 67 N C 1.597 177.131 175.510 0.039 0.000 1.037 67 N CA 2.527 55.740 53.050 0.272 0.000 0.851 67 N CB -0.577 38.080 38.487 0.283 0.000 1.027 67 N HN 0.358 nan 8.380 nan 0.000 0.422 68 E N -0.603 119.623 120.200 0.043 0.000 2.077 68 E HA -0.156 4.194 4.350 0.000 0.000 0.193 68 E C 1.215 177.773 176.600 -0.069 0.000 0.989 68 E CA 1.229 57.628 56.400 -0.002 0.000 0.800 68 E CB -0.124 29.589 29.700 0.022 0.000 0.746 68 E HN 0.485 nan 8.360 nan 0.000 0.452 69 D N 0.521 120.852 120.400 -0.115 0.000 2.117 69 D HA -0.139 4.501 4.640 0.000 0.000 0.197 69 D C 2.045 178.189 176.300 -0.261 0.000 0.987 69 D CA 0.914 54.812 54.000 -0.170 0.000 0.829 69 D CB -0.155 40.527 40.800 -0.197 0.000 0.961 69 D HN 0.093 nan 8.370 nan 0.000 0.460 70 Q N 0.186 119.721 119.800 -0.443 0.000 2.172 70 Q HA 0.048 4.388 4.340 0.000 0.000 0.200 70 Q C 2.144 177.999 176.000 -0.242 0.000 0.964 70 Q CA 0.861 56.373 55.803 -0.485 0.000 0.855 70 Q CB -0.274 27.915 28.738 -0.916 0.000 0.918 70 Q HN 0.246 nan 8.270 nan 0.000 0.444 71 A N 1.179 123.902 122.820 -0.161 0.000 1.898 71 A HA -0.036 4.284 4.320 0.000 0.000 0.216 71 A C 2.334 179.885 177.584 -0.055 0.000 1.181 71 A CA 1.726 53.721 52.037 -0.070 0.000 0.620 71 A CB -0.573 18.412 19.000 -0.026 0.000 0.819 71 A HN 0.345 nan 8.150 nan 0.000 0.442 72 A N -0.099 122.682 122.820 -0.065 0.000 1.898 72 A HA 0.189 4.509 4.320 0.000 0.000 0.216 72 A C 2.499 180.057 177.584 -0.044 0.000 1.181 72 A CA 1.988 53.999 52.037 -0.043 0.000 0.620 72 A CB -1.005 17.969 19.000 -0.043 0.000 0.819 72 A HN 1.035 nan 8.150 nan 0.000 0.442 73 A N -0.624 122.152 122.820 -0.073 0.000 1.933 73 A HA -0.045 4.276 4.320 0.000 0.000 0.218 73 A C 2.119 179.684 177.584 -0.031 0.000 1.175 73 A CA 1.771 53.773 52.037 -0.059 0.000 0.628 73 A CB -0.545 18.398 19.000 -0.096 0.000 0.814 73 A HN 0.649 nan 8.150 nan 0.000 0.444 74 L N -0.512 120.686 121.223 -0.041 0.000 2.109 74 L HA 0.078 4.418 4.340 0.000 0.000 0.207 74 L C 2.620 179.496 176.870 0.009 0.000 1.086 74 L CA 1.892 56.725 54.840 -0.012 0.000 0.760 74 L CB -0.745 41.303 42.059 -0.019 0.000 0.910 74 L HN 0.322 nan 8.230 nan 0.000 0.437 75 A N -0.804 122.017 122.820 0.002 0.000 1.933 75 A HA -0.205 4.115 4.320 0.000 0.000 0.218 75 A C 1.956 179.550 177.584 0.017 0.000 1.175 75 A CA 1.806 53.851 52.037 0.014 0.000 0.628 75 A CB -0.740 18.268 19.000 0.013 0.000 0.814 75 A HN 0.492 nan 8.150 nan 0.000 0.444 76 D N -0.392 120.015 120.400 0.011 0.000 2.117 76 D HA -0.119 4.521 4.640 0.000 0.000 0.197 76 D C 2.196 178.511 176.300 0.026 0.000 0.987 76 D CA 1.106 55.111 54.000 0.009 0.000 0.829 76 D CB -0.320 40.482 40.800 0.003 0.000 0.961 76 D HN 0.460 nan 8.370 nan 0.000 0.460 77 R N 0.559 121.099 120.500 0.067 0.000 2.081 77 R HA -0.008 4.333 4.340 0.000 0.000 0.235 77 R C 2.277 178.657 176.300 0.134 0.000 1.131 77 R CA 1.207 57.403 56.100 0.160 0.000 0.960 77 R CB -0.263 30.138 30.300 0.168 0.000 0.856 77 R HN 0.098 nan 8.270 nan 0.000 0.436 78 A N 1.008 123.873 122.820 0.075 0.000 1.933 78 A HA -0.242 4.078 4.320 0.000 0.000 0.218 78 A C 2.114 179.717 177.584 0.032 0.000 1.175 78 A CA 1.340 53.411 52.037 0.057 0.000 0.628 78 A CB -0.493 18.529 19.000 0.038 0.000 0.814 78 A HN 0.378 nan 8.150 nan 0.000 0.444 79 Q N -0.700 119.108 119.800 0.012 0.000 2.084 79 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 79 Q C 1.988 177.961 176.000 -0.046 0.000 0.978 79 Q CA 2.125 57.920 55.803 -0.013 0.000 0.844 79 Q CB -0.302 28.429 28.738 -0.012 0.000 0.898 79 Q HN 0.606 nan 8.270 nan 0.000 0.426 80 T N -0.239 114.262 114.554 -0.088 0.000 2.759 80 T HA -0.160 4.190 4.350 0.000 0.000 0.269 80 T C 1.711 176.326 174.700 -0.141 0.000 1.042 80 T CA 1.243 63.204 62.100 -0.231 0.000 1.140 80 T CB -0.336 68.188 68.868 -0.574 0.000 0.864 80 T HN 0.379 nan 8.240 nan 0.000 0.455 81 c N 1.134 119.739 118.600 0.008 0.000 2.539 81 c HA 0.398 4.968 4.570 0.000 0.000 0.271 81 c C 2.122 176.240 174.090 0.048 0.000 1.412 81 c CA -0.069 56.314 56.329 0.091 0.000 1.729 81 c CB -1.702 40.897 42.510 0.149 0.000 1.739 81 c HN 0.859 nan 8.230 nan 0.000 0.570 82 G N 0.606 109.411 108.800 0.008 0.000 2.160 82 G HA2 -0.263 3.698 3.960 0.000 0.000 0.251 82 G HA3 -0.263 3.698 3.960 0.000 0.000 0.251 82 G C 0.524 175.424 174.900 -0.001 0.000 1.008 82 G CA 0.444 45.543 45.100 -0.002 0.000 0.724 82 G HN 0.554 nan 8.290 nan 0.000 0.514 83 L N -0.874 120.353 121.223 0.007 0.000 2.375 83 L HA 0.335 4.675 4.340 0.000 0.000 0.215 83 L C 1.348 178.206 176.870 -0.019 0.000 1.108 83 L CA 0.991 55.833 54.840 0.004 0.000 0.830 83 L CB -0.017 42.055 42.059 0.022 0.000 0.959 83 L HN 0.462 nan 8.230 nan 0.000 0.457 84 V N -3.936 115.962 119.914 -0.028 0.000 3.130 84 V HA 0.459 4.579 4.120 0.000 0.000 0.310 84 V C -0.721 175.328 176.094 -0.074 0.000 1.158 84 V CA -1.324 60.943 62.300 -0.055 0.000 1.029 84 V CB 1.917 33.728 31.823 -0.020 0.000 1.057 84 V HN -0.015 nan 8.190 nan 0.000 0.436 85 K N 1.844 122.153 120.400 -0.152 0.000 2.185 85 K HA 0.731 5.051 4.320 0.000 0.000 0.271 85 K C 0.310 176.938 176.600 0.046 0.000 1.013 85 K CA 0.141 56.341 56.287 -0.145 0.000 0.943 85 K CB 1.485 33.704 32.500 -0.468 0.000 0.998 85 K HN 1.129 nan 8.250 nan 0.000 0.468 86 A N 2.995 125.862 122.820 0.079 0.000 2.531 86 A HA -0.017 4.303 4.320 0.000 0.000 0.236 86 A C -0.051 177.676 177.584 0.240 0.000 1.062 86 A CA -0.170 51.938 52.037 0.118 0.000 0.760 86 A CB 0.012 19.052 19.000 0.067 0.000 0.995 86 A HN 0.694 nan 8.150 nan 0.000 0.501 87 D N 0.000 120.494 120.400 0.156 0.000 0.000 87 D HA 0.000 4.640 4.640 0.000 0.000 0.000 87 D CA 0.000 54.037 54.000 0.061 0.000 0.000 87 D CB 0.000 40.805 40.800 0.008 0.000 0.000 87 D HN 0.000 nan 8.370 nan 0.000 0.000