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 2omo_1_F DATA FIRST_RESID -1 DATA SEQUENCE GHXYVTIVYA SVKTDKTEAF KEATRXNHEQ SIREPGNXRF DILQSADDPT DATA SEQUENCE RFVLYEAYKT RKDAAAHKET AHYLTWRDTV ADWXAEPRKG VIYGGL 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.995 174.900 0.158 0.000 0.946 -1 G CA 0.000 45.179 45.100 0.132 0.000 0.502 3 V N 5.068 124.680 119.914 -0.502 0.000 2.577 3 V HA 0.609 4.730 4.120 0.001 0.000 0.303 3 V C -0.692 175.180 176.094 -0.369 0.000 1.042 3 V CA -0.636 61.444 62.300 -0.367 0.000 0.872 3 V CB 2.083 33.737 31.823 -0.281 0.000 0.998 3 V HN 0.787 nan 8.190 nan 0.000 0.423 4 T N 5.898 120.305 114.554 -0.245 0.000 2.786 4 T HA 0.618 4.968 4.350 0.001 0.000 0.283 4 T C -0.206 174.425 174.700 -0.115 0.000 0.992 4 T CA -0.200 61.839 62.100 -0.102 0.000 0.954 4 T CB 1.044 69.913 68.868 0.001 0.000 0.934 4 T HN 0.421 nan 8.240 nan 0.000 0.440 5 I N 3.504 124.081 120.570 0.012 0.000 2.297 5 I HA 0.315 4.486 4.170 0.001 0.000 0.291 5 I C -0.311 175.732 176.117 -0.124 0.000 1.033 5 I CA -0.879 60.379 61.300 -0.070 0.000 1.253 5 I CB 1.052 39.038 38.000 -0.023 0.000 1.396 5 I HN 0.263 nan 8.210 nan 0.000 0.476 6 V N 7.458 127.282 119.914 -0.150 0.000 2.350 6 V HA 0.261 4.382 4.120 0.001 0.000 0.276 6 V C -0.474 175.588 176.094 -0.054 0.000 1.028 6 V CA -0.544 61.762 62.300 0.009 0.000 0.860 6 V CB 0.621 32.520 31.823 0.126 0.000 0.990 6 V HN 0.393 nan 8.190 nan 0.000 0.453 7 Y N 2.851 123.263 120.300 0.187 0.000 2.323 7 Y HA 0.687 5.238 4.550 0.002 0.000 0.331 7 Y C 0.503 176.517 175.900 0.191 0.000 1.092 7 Y CA -0.471 57.735 58.100 0.178 0.000 1.150 7 Y CB 1.608 40.146 38.460 0.129 0.000 1.200 7 Y HN 0.678 nan 8.280 nan 0.000 0.472 8 A N 2.008 125.028 122.820 0.333 0.000 2.343 8 A HA 0.577 4.897 4.320 0.001 0.000 0.308 8 A C -0.729 176.937 177.584 0.137 0.000 1.092 8 A CA -0.728 51.419 52.037 0.182 0.000 0.751 8 A CB 1.203 20.234 19.000 0.050 0.000 1.203 8 A HN 0.563 nan 8.150 nan 0.000 0.452 9 S N 2.776 118.518 115.700 0.070 0.000 2.474 9 S HA 0.543 5.014 4.470 0.001 0.000 0.320 9 S C -0.395 174.210 174.600 0.008 0.000 1.067 9 S CA -0.401 57.836 58.200 0.062 0.000 1.127 9 S CB -0.102 63.131 63.200 0.056 0.000 0.971 9 S HN 0.693 nan 8.310 nan 0.000 0.472 10 V N 5.536 125.460 119.914 0.017 0.000 2.716 10 V HA 0.404 4.525 4.120 0.001 0.000 0.304 10 V C 0.476 176.600 176.094 0.050 0.000 1.053 10 V CA -0.955 61.333 62.300 -0.019 0.000 0.984 10 V CB 1.398 33.165 31.823 -0.094 0.000 1.021 10 V HN 0.776 nan 8.190 nan 0.000 0.467 11 K N 1.172 121.607 120.400 0.058 0.000 2.436 11 K HA 0.055 4.376 4.320 0.001 0.000 0.275 11 K C 1.502 178.127 176.600 0.041 0.000 0.999 11 K CA 0.663 56.980 56.287 0.050 0.000 0.980 11 K CB 0.513 33.047 32.500 0.057 0.000 0.919 11 K HN 0.942 nan 8.250 nan 0.000 0.484 12 T N 0.343 114.915 114.554 0.031 0.000 2.737 12 T HA -0.166 4.185 4.350 0.001 0.000 0.269 12 T C 1.065 175.773 174.700 0.012 0.000 1.040 12 T CA 1.930 64.046 62.100 0.027 0.000 1.142 12 T CB -0.203 68.676 68.868 0.018 0.000 0.861 12 T HN 0.714 nan 8.240 nan 0.000 0.456 13 D N -0.078 120.316 120.400 -0.010 0.000 2.336 13 D HA 0.020 4.661 4.640 0.001 0.000 0.229 13 D C 1.146 177.385 176.300 -0.103 0.000 1.061 13 D CA 0.162 54.137 54.000 -0.042 0.000 0.875 13 D CB 0.047 40.824 40.800 -0.039 0.000 0.904 13 D HN 0.372 nan 8.370 nan 0.000 0.525 14 K N 0.649 120.989 120.400 -0.100 0.000 2.501 14 K HA 0.074 4.395 4.320 0.001 0.000 0.204 14 K C 1.698 178.248 176.600 -0.084 0.000 1.067 14 K CA 0.234 56.378 56.287 -0.237 0.000 1.060 14 K CB 0.831 33.146 32.500 -0.309 0.000 0.873 14 K HN 0.230 nan 8.250 nan 0.000 0.540 15 T N -0.369 114.218 114.554 0.056 0.000 2.684 15 T HA -0.135 4.215 4.350 0.001 0.000 0.267 15 T C 1.525 176.337 174.700 0.185 0.000 1.036 15 T CA 1.126 63.369 62.100 0.238 0.000 1.148 15 T CB 0.029 69.079 68.868 0.303 0.000 0.863 15 T HN 0.001 nan 8.240 nan 0.000 0.436 16 E N 1.883 122.121 120.200 0.063 0.000 2.106 16 E HA 0.080 4.431 4.350 0.001 0.000 0.192 16 E C 2.664 179.236 176.600 -0.047 0.000 0.984 16 E CA 1.261 57.678 56.400 0.029 0.000 0.806 16 E CB -0.962 28.737 29.700 -0.002 0.000 0.750 16 E HN 0.714 nan 8.360 nan 0.000 0.458 17 A N 0.965 123.659 122.820 -0.211 0.000 1.877 17 A HA -0.183 4.137 4.320 0.001 0.000 0.216 17 A C 2.113 179.625 177.584 -0.120 0.000 1.186 17 A CA 1.384 53.159 52.037 -0.437 0.000 0.620 17 A CB -0.858 17.415 19.000 -1.213 0.000 0.822 17 A HN 0.275 nan 8.150 nan 0.000 0.443 18 F N 0.695 120.565 119.950 -0.133 0.000 2.171 18 F HA -0.111 4.418 4.527 0.003 0.000 0.300 18 F C 2.153 177.958 175.800 0.008 0.000 1.090 18 F CA 1.970 60.028 58.000 0.097 0.000 1.293 18 F CB -0.123 38.821 39.000 -0.093 0.000 1.013 18 F HN 0.112 nan 8.300 nan 0.000 0.486 19 K N 0.080 120.443 120.400 -0.063 0.000 2.057 19 K HA -0.242 4.078 4.320 0.001 0.000 0.207 19 K C 2.136 178.707 176.600 -0.050 0.000 1.049 19 K CA 1.749 57.984 56.287 -0.086 0.000 0.931 19 K CB -0.396 32.161 32.500 0.096 0.000 0.714 19 K HN 0.437 nan 8.250 nan 0.000 0.440 20 E N 0.876 121.083 120.200 0.011 0.000 2.031 20 E HA -0.201 4.149 4.350 0.001 0.000 0.193 20 E C 1.957 178.603 176.600 0.077 0.000 0.994 20 E CA 1.198 57.624 56.400 0.044 0.000 0.800 20 E CB -0.079 29.650 29.700 0.049 0.000 0.752 20 E HN 0.285 nan 8.360 nan 0.000 0.447 21 A N 0.120 123.020 122.820 0.133 0.000 1.933 21 A HA -0.150 4.170 4.320 0.001 0.000 0.218 21 A C 2.334 180.073 177.584 0.259 0.000 1.175 21 A CA 1.991 54.151 52.037 0.204 0.000 0.628 21 A CB -0.774 18.375 19.000 0.249 0.000 0.814 21 A HN 0.371 nan 8.150 nan 0.000 0.444 22 T N -0.563 114.021 114.554 0.050 0.000 2.985 22 T HA 0.012 4.363 4.350 0.001 0.000 0.266 22 T C 1.356 176.023 174.700 -0.054 0.000 1.076 22 T CA 0.227 62.278 62.100 -0.083 0.000 1.135 22 T CB -0.153 68.460 68.868 -0.426 0.000 0.890 22 T HN 0.363 nan 8.240 nan 0.000 0.480 26 H N 1.871 120.879 119.070 -0.102 0.000 2.290 26 H HA 0.055 4.611 4.556 0.001 0.000 0.298 26 H C 1.785 177.025 175.328 -0.146 0.000 1.087 26 H CA 2.737 58.736 56.048 -0.080 0.000 1.291 26 H CB -0.120 29.689 29.762 0.079 0.000 1.369 26 H HN 0.451 nan 8.280 nan 0.000 0.492 27 E N -0.133 119.965 120.200 -0.171 0.000 2.097 27 E HA -0.281 4.070 4.350 0.001 0.000 0.196 27 E C 2.205 178.603 176.600 -0.336 0.000 1.000 27 E CA 1.675 57.934 56.400 -0.234 0.000 0.804 27 E CB -0.049 29.607 29.700 -0.073 0.000 0.740 27 E HN 0.715 nan 8.360 nan 0.000 0.454 28 Q N -0.470 119.093 119.800 -0.394 0.000 2.212 28 Q HA 0.003 4.344 4.340 0.001 0.000 0.199 28 Q C 2.257 177.953 176.000 -0.507 0.000 0.950 28 Q CA 1.101 56.588 55.803 -0.528 0.000 0.863 28 Q CB 0.355 28.568 28.738 -0.875 0.000 0.944 28 Q HN 0.156 nan 8.270 nan 0.000 0.465 29 S N 1.274 116.674 115.700 -0.500 0.000 2.406 29 S HA -0.107 4.364 4.470 0.001 0.000 0.228 29 S C 2.014 176.401 174.600 -0.353 0.000 1.020 29 S CA 0.994 58.958 58.200 -0.393 0.000 0.965 29 S CB -0.297 62.347 63.200 -0.927 0.000 0.798 29 S HN 0.509 nan 8.310 nan 0.000 0.488 30 I N 0.941 121.264 120.570 -0.412 0.000 2.567 30 I HA -0.104 4.067 4.170 0.001 0.000 0.257 30 I C 0.735 176.748 176.117 -0.173 0.000 1.184 30 I CA 0.997 62.138 61.300 -0.265 0.000 1.451 30 I CB -0.352 37.458 38.000 -0.316 0.000 1.089 30 I HN 0.113 nan 8.210 nan 0.000 0.441 31 R N 2.032 122.423 120.500 -0.181 0.000 3.559 31 R HA 0.453 4.793 4.340 0.001 0.000 0.273 31 R C -0.368 175.888 176.300 -0.073 0.000 1.423 31 R CA -0.233 55.800 56.100 -0.112 0.000 1.581 31 R CB 0.122 30.354 30.300 -0.114 0.000 1.338 31 R HN 0.280 nan 8.270 nan 0.000 0.667 32 E N 2.355 122.544 120.200 -0.020 0.000 2.246 32 E HA 0.310 4.661 4.350 0.001 0.000 0.266 32 E C -2.603 174.050 176.600 0.089 0.000 0.880 32 E CA -2.530 53.912 56.400 0.069 0.000 0.762 32 E CB 2.285 32.090 29.700 0.174 0.000 1.180 32 E HN 0.106 nan 8.360 nan 0.000 0.416 33 P HA 0.082 nan 4.420 nan 0.000 0.262 33 P C 0.483 177.859 177.300 0.127 0.000 1.182 33 P CA 1.329 64.473 63.100 0.073 0.000 0.761 33 P CB 0.441 32.172 31.700 0.050 0.000 0.795 34 G N 1.720 110.586 108.800 0.110 0.000 2.195 34 G HA2 -0.254 3.706 3.960 0.001 0.000 0.246 34 G HA3 -0.254 3.706 3.960 0.001 0.000 0.246 34 G C 0.566 175.569 174.900 0.170 0.000 0.984 34 G CA -0.118 45.076 45.100 0.157 0.000 0.633 34 G HN 0.692 nan 8.290 nan 0.000 0.525 38 F N 2.667 122.588 119.950 -0.049 0.000 2.646 38 F HA 0.374 4.902 4.527 0.001 0.000 0.336 38 F C -0.811 175.075 175.800 0.144 0.000 1.437 38 F CA -0.601 57.389 58.000 -0.016 0.000 1.142 38 F CB 0.780 39.732 39.000 -0.080 0.000 1.530 38 F HN 0.394 nan 8.300 nan 0.000 0.591 39 D N 3.300 123.729 120.400 0.049 0.000 2.308 39 D HA 0.293 4.934 4.640 0.001 0.000 0.251 39 D C -0.244 176.027 176.300 -0.048 0.000 1.127 39 D CA 0.123 54.142 54.000 0.032 0.000 0.876 39 D CB 2.161 42.980 40.800 0.031 0.000 1.176 39 D HN 0.117 nan 8.370 nan 0.000 0.446 40 I N 2.479 123.025 120.570 -0.040 0.000 2.362 40 I HA 0.264 4.434 4.170 0.001 0.000 0.289 40 I C -0.214 175.940 176.117 0.062 0.000 0.994 40 I CA -0.410 60.898 61.300 0.013 0.000 1.158 40 I CB 1.293 39.305 38.000 0.020 0.000 1.315 40 I HN 0.112 nan 8.210 nan 0.000 0.451 41 L N 5.747 127.042 121.223 0.121 0.000 2.362 41 L HA 0.636 4.977 4.340 0.001 0.000 0.271 41 L C -0.434 176.514 176.870 0.131 0.000 1.002 41 L CA -0.745 54.141 54.840 0.075 0.000 0.818 41 L CB 1.956 44.012 42.059 -0.004 0.000 1.298 41 L HN 0.520 nan 8.230 nan 0.000 0.420 42 Q N 1.614 121.412 119.800 -0.003 0.000 2.340 42 Q HA 0.349 4.689 4.340 0.001 0.000 0.268 42 Q C -0.615 175.256 176.000 -0.216 0.000 1.031 42 Q CA -0.488 55.159 55.803 -0.261 0.000 0.804 42 Q CB 2.307 30.870 28.738 -0.292 0.000 1.286 42 Q HN 0.693 nan 8.270 nan 0.000 0.448 43 S N 2.675 118.219 115.700 -0.259 0.000 2.560 43 S HA 0.186 4.657 4.470 0.001 0.000 0.284 43 S C 0.964 175.489 174.600 -0.124 0.000 1.327 43 S CA 0.458 58.572 58.200 -0.143 0.000 1.055 43 S CB 1.142 64.275 63.200 -0.113 0.000 0.868 43 S HN 0.749 nan 8.310 nan 0.000 0.506 44 A N 3.652 126.424 122.820 -0.080 0.000 1.969 44 A HA -0.005 4.316 4.320 0.001 0.000 0.218 44 A C 1.721 179.271 177.584 -0.057 0.000 1.169 44 A CA 1.475 53.475 52.037 -0.063 0.000 0.635 44 A CB -0.579 18.393 19.000 -0.046 0.000 0.810 44 A HN 0.884 nan 8.150 nan 0.000 0.445 45 D N -0.617 119.751 120.400 -0.053 0.000 2.289 45 D HA 0.038 4.679 4.640 0.001 0.000 0.207 45 D C -0.234 176.037 176.300 -0.049 0.000 0.966 45 D CA 0.851 54.826 54.000 -0.043 0.000 0.868 45 D CB 0.216 40.997 40.800 -0.032 0.000 0.943 45 D HN 0.381 nan 8.370 nan 0.000 0.514 46 D N -0.799 119.557 120.400 -0.073 0.000 2.365 46 D HA 0.091 4.732 4.640 0.001 0.000 0.235 46 D C -2.097 174.120 176.300 -0.139 0.000 1.368 46 D CA -1.630 52.324 54.000 -0.078 0.000 1.001 46 D CB 1.990 42.755 40.800 -0.059 0.000 1.364 46 D HN -0.191 nan 8.370 nan 0.000 0.577 47 P HA -0.134 nan 4.420 nan 0.000 0.223 47 P C 1.099 178.256 177.300 -0.239 0.000 1.144 47 P CA 1.065 64.058 63.100 -0.179 0.000 0.783 47 P CB -0.006 31.659 31.700 -0.058 0.000 0.771 48 T N -4.258 110.230 114.554 -0.110 0.000 3.081 48 T HA 0.087 4.438 4.350 0.001 0.000 0.255 48 T C 0.972 175.678 174.700 0.011 0.000 1.113 48 T CA -0.096 62.026 62.100 0.037 0.000 1.082 48 T CB -0.181 68.720 68.868 0.055 0.000 0.939 48 T HN -0.098 nan 8.240 nan 0.000 0.506 49 R N 1.068 121.451 120.500 -0.196 0.000 2.255 49 R HA 0.622 4.962 4.340 0.001 0.000 0.326 49 R C -1.335 174.800 176.300 -0.276 0.000 0.986 49 R CA -0.704 55.343 56.100 -0.088 0.000 0.847 49 R CB 0.410 30.690 30.300 -0.033 0.000 1.111 49 R HN 0.304 nan 8.270 nan 0.000 0.452 50 F N 0.373 120.386 119.950 0.105 0.000 2.593 50 F HA 0.580 5.108 4.527 0.000 0.000 0.320 50 F C 0.027 175.911 175.800 0.140 0.000 1.060 50 F CA -1.087 57.011 58.000 0.164 0.000 0.940 50 F CB 2.052 41.245 39.000 0.323 0.000 1.268 50 F HN -0.027 nan 8.300 nan 0.000 0.475 51 V N 2.829 122.914 119.914 0.285 0.000 2.686 51 V HA 0.437 4.558 4.120 0.001 0.000 0.306 51 V C -1.141 174.994 176.094 0.069 0.000 1.065 51 V CA -0.715 61.626 62.300 0.069 0.000 0.894 51 V CB 2.139 33.908 31.823 -0.091 0.000 1.004 51 V HN 0.434 nan 8.190 nan 0.000 0.424 52 L N 5.096 126.317 121.223 -0.004 0.000 2.265 52 L HA 0.449 4.790 4.340 0.001 0.000 0.289 52 L C -0.757 175.987 176.870 -0.210 0.000 1.033 52 L CA -0.197 54.556 54.840 -0.144 0.000 0.814 52 L CB 0.852 42.802 42.059 -0.181 0.000 1.203 52 L HN 0.647 nan 8.230 nan 0.000 0.423 53 Y N 3.441 123.511 120.300 -0.383 0.000 2.595 53 Y HA 0.374 4.925 4.550 0.001 0.000 0.336 53 Y C -0.254 175.391 175.900 -0.427 0.000 0.996 53 Y CA -0.653 57.251 58.100 -0.328 0.000 1.260 53 Y CB 0.526 38.842 38.460 -0.240 0.000 1.108 53 Y HN 0.592 nan 8.280 nan 0.000 0.509 54 E N 4.845 124.668 120.200 -0.628 0.000 2.055 54 E HA 0.626 4.976 4.350 0.001 0.000 0.274 54 E C -0.934 175.457 176.600 -0.348 0.000 0.949 54 E CA -0.682 55.405 56.400 -0.522 0.000 0.775 54 E CB 1.030 30.553 29.700 -0.295 0.000 1.097 54 E HN 0.615 nan 8.360 nan 0.000 0.404 55 A N 3.837 126.402 122.820 -0.425 0.000 2.331 55 A HA 0.676 4.996 4.320 0.001 0.000 0.320 55 A C -1.435 175.968 177.584 -0.301 0.000 1.138 55 A CA -0.480 51.388 52.037 -0.282 0.000 0.790 55 A CB 0.576 19.380 19.000 -0.326 0.000 1.206 55 A HN 0.572 nan 8.150 nan 0.000 0.470 56 Y N 0.509 120.837 120.300 0.046 0.000 2.605 56 Y HA 0.359 4.909 4.550 0.001 0.000 0.343 56 Y C 1.150 177.102 175.900 0.087 0.000 1.036 56 Y CA -0.982 57.164 58.100 0.076 0.000 1.065 56 Y CB 2.270 40.781 38.460 0.085 0.000 1.288 56 Y HN 0.733 nan 8.280 nan 0.000 0.481 57 K N -0.041 120.493 120.400 0.224 0.000 2.147 57 K HA -0.025 4.295 4.320 0.001 0.000 0.205 57 K C 0.278 176.951 176.600 0.122 0.000 1.049 57 K CA 1.596 57.972 56.287 0.149 0.000 0.936 57 K CB -0.091 32.473 32.500 0.108 0.000 0.722 57 K HN 0.737 nan 8.250 nan 0.000 0.446 58 T N -3.291 111.330 114.554 0.112 0.000 2.896 58 T HA 0.296 4.646 4.350 0.001 0.000 0.297 58 T C 0.445 175.075 174.700 -0.116 0.000 1.108 58 T CA -1.093 61.010 62.100 0.004 0.000 1.004 58 T CB 2.570 71.409 68.868 -0.049 0.000 1.159 58 T HN -0.007 nan 8.240 nan 0.000 0.499 59 R N 0.726 121.017 120.500 -0.349 0.000 2.096 59 R HA -0.090 4.250 4.340 0.001 0.000 0.235 59 R C 1.938 177.927 176.300 -0.517 0.000 1.127 59 R CA 1.312 56.886 56.100 -0.876 0.000 0.968 59 R CB -0.162 29.577 30.300 -0.935 0.000 0.861 59 R HN 0.642 nan 8.270 nan 0.000 0.440 60 K N 0.714 120.932 120.400 -0.303 0.000 2.103 60 K HA -0.162 4.159 4.320 0.001 0.000 0.207 60 K C 1.342 177.811 176.600 -0.218 0.000 1.048 60 K CA 1.509 57.665 56.287 -0.218 0.000 0.930 60 K CB -0.561 31.855 32.500 -0.140 0.000 0.716 60 K HN 0.263 nan 8.250 nan 0.000 0.444 61 D N 1.570 121.847 120.400 -0.206 0.000 2.097 61 D HA -0.074 4.567 4.640 0.001 0.000 0.195 61 D C 1.999 177.955 176.300 -0.573 0.000 0.989 61 D CA 1.821 55.694 54.000 -0.212 0.000 0.827 61 D CB -0.255 40.559 40.800 0.023 0.000 0.966 61 D HN 0.305 nan 8.370 nan 0.000 0.456 62 A N 1.167 123.517 122.820 -0.785 0.000 1.902 62 A HA -0.031 4.289 4.320 0.001 0.000 0.217 62 A C 2.329 179.651 177.584 -0.437 0.000 1.181 62 A CA 2.132 53.618 52.037 -0.919 0.000 0.623 62 A CB -0.724 18.040 19.000 -0.394 0.000 0.818 62 A HN 0.227 nan 8.150 nan 0.000 0.443 63 A N -0.113 122.500 122.820 -0.345 0.000 1.940 63 A HA 0.094 4.415 4.320 0.001 0.000 0.219 63 A C 2.412 179.878 177.584 -0.198 0.000 1.176 63 A CA 2.122 54.018 52.037 -0.233 0.000 0.631 63 A CB -0.861 18.014 19.000 -0.209 0.000 0.814 63 A HN 1.093 nan 8.150 nan 0.000 0.446 64 A N -1.320 121.380 122.820 -0.200 0.000 2.066 64 A HA -0.045 4.275 4.320 0.001 0.000 0.218 64 A C 1.881 179.387 177.584 -0.132 0.000 1.157 64 A CA 1.749 53.702 52.037 -0.140 0.000 0.670 64 A CB -0.732 18.206 19.000 -0.104 0.000 0.804 64 A HN 0.800 nan 8.150 nan 0.000 0.453 65 H N 0.125 119.033 119.070 -0.271 0.000 2.357 65 H HA 0.016 4.572 4.556 0.001 0.000 0.301 65 H C 1.771 176.913 175.328 -0.310 0.000 1.082 65 H CA 1.943 57.852 56.048 -0.231 0.000 1.342 65 H CB -0.032 29.622 29.762 -0.180 0.000 1.389 65 H HN 0.312 nan 8.280 nan 0.000 0.511 66 K N -0.041 120.062 120.400 -0.495 0.000 2.442 66 K HA -0.090 4.230 4.320 0.001 0.000 0.198 66 K C 0.960 177.391 176.600 -0.283 0.000 1.042 66 K CA 0.876 56.739 56.287 -0.706 0.000 0.958 66 K CB 0.260 32.443 32.500 -0.529 0.000 0.766 66 K HN 0.344 nan 8.250 nan 0.000 0.474 67 E N 0.098 120.168 120.200 -0.216 0.000 2.474 67 E HA -0.027 4.324 4.350 0.001 0.000 0.194 67 E C 0.265 176.802 176.600 -0.104 0.000 1.041 67 E CA 0.213 56.545 56.400 -0.113 0.000 0.874 67 E CB 0.226 29.872 29.700 -0.090 0.000 0.914 67 E HN 0.273 nan 8.360 nan 0.000 0.498 68 T N -2.632 111.806 114.554 -0.194 0.000 2.899 68 T HA 0.463 4.814 4.350 0.001 0.000 0.295 68 T C 1.443 176.051 174.700 -0.153 0.000 1.033 68 T CA -0.054 61.922 62.100 -0.205 0.000 1.084 68 T CB 1.862 70.462 68.868 -0.446 0.000 0.979 68 T HN -0.027 nan 8.240 nan 0.000 0.532 69 A N 2.211 125.007 122.820 -0.041 0.000 1.865 69 A HA -0.186 4.135 4.320 0.001 0.000 0.217 69 A C 2.286 179.871 177.584 0.001 0.000 1.191 69 A CA 1.952 53.993 52.037 0.006 0.000 0.623 69 A CB -1.399 17.634 19.000 0.055 0.000 0.826 69 A HN 1.107 nan 8.150 nan 0.000 0.444 70 H N -2.634 116.444 119.070 0.012 0.000 2.421 70 H HA -0.211 4.345 4.556 0.001 0.000 0.298 70 H C 2.041 177.407 175.328 0.064 0.000 1.087 70 H CA 1.763 57.825 56.048 0.025 0.000 1.330 70 H CB -1.024 28.738 29.762 0.001 0.000 1.388 70 H HN 0.629 nan 8.280 nan 0.000 0.526 71 Y N 2.310 122.316 120.300 -0.489 0.000 2.242 71 Y HA -0.089 4.462 4.550 0.001 0.000 0.291 71 Y C 2.533 178.439 175.900 0.011 0.000 1.137 71 Y CA 1.210 59.160 58.100 -0.251 0.000 1.181 71 Y CB -0.323 37.762 38.460 -0.624 0.000 0.989 71 Y HN 0.081 nan 8.280 nan 0.000 0.527 72 L N -0.973 120.176 121.223 -0.124 0.000 2.027 72 L HA -0.186 4.155 4.340 0.001 0.000 0.206 72 L C 2.334 179.110 176.870 -0.156 0.000 1.074 72 L CA 1.626 56.378 54.840 -0.147 0.000 0.745 72 L CB -1.279 40.765 42.059 -0.024 0.000 0.898 72 L HN 0.151 nan 8.230 nan 0.000 0.433 73 T N -0.670 113.843 114.554 -0.069 0.000 2.607 73 T HA -0.290 4.061 4.350 0.001 0.000 0.267 73 T C 1.349 176.013 174.700 -0.060 0.000 1.049 73 T CA 2.079 64.156 62.100 -0.040 0.000 1.162 73 T CB -0.557 68.329 68.868 0.030 0.000 0.863 73 T HN 0.515 nan 8.240 nan 0.000 0.424 74 W N 2.500 123.689 121.300 -0.186 0.000 2.315 74 W HA -0.185 4.476 4.660 0.002 0.000 0.323 74 W C 2.635 178.998 176.519 -0.261 0.000 1.233 74 W CA 1.611 58.844 57.345 -0.187 0.000 1.267 74 W CB -0.521 28.869 29.460 -0.117 0.000 1.160 74 W HN 0.043 nan 8.180 nan 0.000 0.474 75 R N 0.159 120.378 120.500 -0.467 0.000 2.133 75 R HA -0.266 4.074 4.340 0.001 0.000 0.245 75 R C 1.790 177.762 176.300 -0.546 0.000 1.137 75 R CA 2.602 58.299 56.100 -0.672 0.000 0.947 75 R CB -0.850 29.060 30.300 -0.649 0.000 0.865 75 R HN 0.194 nan 8.270 nan 0.000 0.437 76 D N -1.076 119.089 120.400 -0.393 0.000 2.123 76 D HA -0.077 4.563 4.640 0.001 0.000 0.200 76 D C 1.819 177.875 176.300 -0.405 0.000 0.976 76 D CA 1.553 55.361 54.000 -0.320 0.000 0.831 76 D CB -0.379 40.294 40.800 -0.212 0.000 0.974 76 D HN 0.266 nan 8.370 nan 0.000 0.469 77 T N 0.034 114.322 114.554 -0.444 0.000 2.708 77 T HA -0.105 4.246 4.350 0.001 0.000 0.266 77 T C 1.932 176.024 174.700 -1.013 0.000 1.037 77 T CA 0.846 62.619 62.100 -0.545 0.000 1.146 77 T CB -0.307 68.359 68.868 -0.336 0.000 0.865 77 T HN -0.003 nan 8.240 nan 0.000 0.435 78 V N 1.234 120.581 119.914 -0.945 0.000 3.306 78 V HA 0.250 4.371 4.120 0.001 0.000 0.264 78 V C 2.457 178.122 176.094 -0.714 0.000 1.149 78 V CA 0.983 62.720 62.300 -0.938 0.000 1.143 78 V CB -0.866 30.709 31.823 -0.414 0.000 0.767 78 V HN 0.475 nan 8.190 nan 0.000 0.476 79 A N 0.001 122.453 122.820 -0.613 0.000 1.997 79 A HA -0.310 4.010 4.320 0.001 0.000 0.221 79 A C 2.005 179.402 177.584 -0.312 0.000 1.172 79 A CA 2.289 54.092 52.037 -0.390 0.000 0.645 79 A CB -0.642 18.168 19.000 -0.316 0.000 0.813 79 A HN 0.642 nan 8.150 nan 0.000 0.454 80 D N -1.930 118.205 120.400 -0.443 0.000 2.347 80 D HA -0.027 4.613 4.640 0.001 0.000 0.215 80 D C 0.442 176.732 176.300 -0.017 0.000 0.976 80 D CA 0.223 54.071 54.000 -0.254 0.000 0.884 80 D CB 0.027 40.655 40.800 -0.286 0.000 0.915 80 D HN 0.484 nan 8.370 nan 0.000 0.526 84 E N -0.133 120.080 120.200 0.020 0.000 2.423 84 E HA 0.497 4.847 4.350 0.001 0.000 0.280 84 E C -3.073 173.544 176.600 0.027 0.000 1.030 84 E CA -2.118 54.295 56.400 0.021 0.000 0.812 84 E CB 0.589 30.303 29.700 0.023 0.000 1.313 84 E HN 0.032 nan 8.360 nan 0.000 0.456 85 P HA -0.055 nan 4.420 nan 0.000 0.263 85 P C -0.822 176.523 177.300 0.074 0.000 1.168 85 P CA 0.357 63.482 63.100 0.042 0.000 0.759 85 P CB 0.395 32.118 31.700 0.039 0.000 0.782 86 R N 2.679 123.238 120.500 0.097 0.000 2.590 86 R HA 0.219 4.560 4.340 0.001 0.000 0.274 86 R C 0.311 176.719 176.300 0.180 0.000 1.061 86 R CA 0.180 56.379 56.100 0.164 0.000 1.081 86 R CB 0.397 30.816 30.300 0.199 0.000 0.984 86 R HN 0.411 nan 8.270 nan 0.000 0.448 87 K N 0.856 121.401 120.400 0.241 0.000 2.376 87 K HA 0.376 4.697 4.320 0.001 0.000 0.257 87 K C -0.470 176.321 176.600 0.317 0.000 0.939 87 K CA -0.654 55.779 56.287 0.243 0.000 0.809 87 K CB 2.384 35.010 32.500 0.209 0.000 1.121 87 K HN 0.720 nan 8.250 nan 0.000 0.425 88 G N 1.356 110.297 108.800 0.236 0.000 2.417 88 G HA2 0.521 4.481 3.960 0.001 0.000 0.320 88 G HA3 0.521 4.481 3.960 0.001 0.000 0.320 88 G C -1.047 173.962 174.900 0.182 0.000 1.204 88 G CA -0.433 44.792 45.100 0.210 0.000 0.923 88 G HN 0.313 nan 8.290 nan 0.000 0.466 89 V N 4.068 124.107 119.914 0.209 0.000 2.444 89 V HA 0.375 4.496 4.120 0.001 0.000 0.294 89 V C 0.027 176.142 176.094 0.036 0.000 1.022 89 V CA -0.616 61.763 62.300 0.131 0.000 0.850 89 V CB 1.416 33.397 31.823 0.263 0.000 0.992 89 V HN 0.652 nan 8.190 nan 0.000 0.426 90 I N 5.268 125.744 120.570 -0.157 0.000 2.428 90 I HA 0.457 4.627 4.170 0.001 0.000 0.289 90 I C -0.754 175.112 176.117 -0.417 0.000 1.019 90 I CA -0.189 60.982 61.300 -0.216 0.000 1.351 90 I CB 0.898 38.810 38.000 -0.146 0.000 1.412 90 I HN 0.509 nan 8.210 nan 0.000 0.513 91 Y N 2.613 122.772 120.300 -0.234 0.000 2.576 91 Y HA 0.642 5.193 4.550 0.001 0.000 0.346 91 Y C 0.524 176.316 175.900 -0.179 0.000 1.018 91 Y CA -0.937 57.076 58.100 -0.145 0.000 1.050 91 Y CB 2.063 40.475 38.460 -0.079 0.000 1.280 91 Y HN 0.522 nan 8.280 nan 0.000 0.474 92 G N -0.298 108.561 108.800 0.098 0.000 2.400 92 G HA2 0.496 4.457 3.960 0.001 0.000 0.333 92 G HA3 0.496 4.457 3.960 0.001 0.000 0.333 92 G C -0.548 174.413 174.900 0.102 0.000 1.143 92 G CA -0.818 44.329 45.100 0.079 0.000 0.914 92 G HN 0.859 nan 8.290 nan 0.000 0.480 93 G N 0.395 109.252 108.800 0.094 0.000 2.349 93 G HA2 0.472 4.433 3.960 0.001 0.000 0.281 93 G HA3 0.472 4.433 3.960 0.001 0.000 0.281 93 G C -0.154 174.799 174.900 0.088 0.000 1.182 93 G CA -0.233 44.919 45.100 0.087 0.000 0.899 93 G HN 0.383 nan 8.290 nan 0.000 0.455 94 L N 0.000 121.265 121.223 0.069 0.000 2.949 94 L HA 0.000 4.341 4.340 0.001 0.000 0.249 94 L CA 0.000 54.874 54.840 0.057 0.000 0.813 94 L CB 0.000 42.090 42.059 0.052 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502