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 2cgq_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMEEAINATI QRILRTDRGI TANQVLVDDL GFDSLKLFQL ITELEDEFDI DATA SEQUENCE AISFRDAQNI KTVGDVYTSV AVWF 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 0 A HA 0.000 nan 4.320 nan 0.000 0.000 0 A C 0.000 177.547 177.584 -0.061 0.000 0.000 0 A CA 0.000 51.996 52.037 -0.068 0.000 0.000 0 A CB 0.000 18.961 19.000 -0.065 0.000 0.000 1 M N 0.468 120.012 119.600 -0.094 0.000 2.080 1 M HA -0.150 4.329 4.480 -0.001 0.000 0.260 1 M C 1.678 177.908 176.300 -0.117 0.000 1.068 1 M CA 2.598 57.847 55.300 -0.085 0.000 1.109 1 M CB -0.307 32.173 32.600 -0.200 0.000 1.342 1 M HN 0.632 nan 8.290 nan 0.000 0.405 2 E N 0.073 120.110 120.200 -0.271 0.000 2.077 2 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 2 E C 1.874 178.367 176.600 -0.179 0.000 0.989 2 E CA 1.588 57.697 56.400 -0.485 0.000 0.800 2 E CB -0.119 29.145 29.700 -0.727 0.000 0.746 2 E HN 0.646 nan 8.360 nan 0.000 0.452 3 E N 0.400 120.544 120.200 -0.092 0.000 2.077 3 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 3 E C 2.055 178.673 176.600 0.031 0.000 0.989 3 E CA 0.918 57.309 56.400 -0.015 0.000 0.800 3 E CB -0.097 29.591 29.700 -0.021 0.000 0.746 3 E HN 0.216 nan 8.360 nan 0.000 0.452 4 A N 1.010 123.859 122.820 0.048 0.000 1.902 4 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 4 A C 2.144 179.824 177.584 0.161 0.000 1.181 4 A CA 1.046 53.136 52.037 0.089 0.000 0.623 4 A CB -0.515 18.557 19.000 0.119 0.000 0.818 4 A HN 0.142 nan 8.150 nan 0.000 0.443 5 I N 0.112 120.807 120.570 0.209 0.000 2.252 5 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 5 I C 2.054 178.304 176.117 0.221 0.000 1.102 5 I CA 1.063 62.515 61.300 0.253 0.000 1.385 5 I CB -0.459 37.714 38.000 0.288 0.000 1.064 5 I HN 0.287 nan 8.210 nan 0.000 0.414 6 N N 1.372 120.195 118.700 0.205 0.000 2.104 6 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 6 N C 1.932 177.515 175.510 0.122 0.000 1.024 6 N CA 1.706 54.861 53.050 0.175 0.000 0.853 6 N CB -0.531 38.044 38.487 0.148 0.000 1.008 6 N HN 0.358 nan 8.380 nan 0.000 0.424 7 A N 0.375 123.250 122.820 0.092 0.000 1.908 7 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 7 A C 2.387 180.012 177.584 0.068 0.000 1.181 7 A CA 2.078 54.151 52.037 0.061 0.000 0.627 7 A CB -1.103 17.918 19.000 0.035 0.000 0.818 7 A HN 0.322 nan 8.150 nan 0.000 0.445 8 T N 0.235 114.844 114.554 0.090 0.000 2.737 8 T HA -0.077 4.273 4.350 -0.001 0.000 0.265 8 T C 1.806 176.580 174.700 0.124 0.000 1.038 8 T CA 1.430 63.586 62.100 0.094 0.000 1.144 8 T CB -0.407 68.531 68.868 0.116 0.000 0.866 8 T HN 0.421 nan 8.240 nan 0.000 0.434 9 I N 1.122 121.792 120.570 0.166 0.000 2.151 9 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 9 I C 2.818 179.012 176.117 0.128 0.000 1.080 9 I CA 1.562 62.999 61.300 0.228 0.000 1.339 9 I CB -0.426 37.723 38.000 0.249 0.000 1.039 9 I HN 0.329 nan 8.210 nan 0.000 0.409 10 Q N -0.086 119.767 119.800 0.089 0.000 2.084 10 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 10 Q C 2.390 178.401 176.000 0.018 0.000 0.978 10 Q CA 1.323 57.151 55.803 0.041 0.000 0.844 10 Q CB -0.211 28.551 28.738 0.040 0.000 0.898 10 Q HN 0.394 nan 8.270 nan 0.000 0.426 11 R N 0.615 121.132 120.500 0.029 0.000 2.073 11 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 11 R C 2.190 178.492 176.300 0.003 0.000 1.134 11 R CA 1.305 57.414 56.100 0.015 0.000 0.952 11 R CB -0.239 30.073 30.300 0.021 0.000 0.850 11 R HN 0.268 nan 8.270 nan 0.000 0.433 12 I N 0.815 121.394 120.570 0.016 0.000 2.226 12 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 12 I C 1.909 177.968 176.117 -0.096 0.000 1.100 12 I CA 1.249 62.543 61.300 -0.010 0.000 1.374 12 I CB -0.075 37.959 38.000 0.056 0.000 1.057 12 I HN 0.203 nan 8.210 nan 0.000 0.413 13 L N -0.149 120.988 121.223 -0.142 0.000 2.558 13 L HA 0.107 4.447 4.340 -0.001 0.000 0.225 13 L C 0.521 177.329 176.870 -0.103 0.000 1.128 13 L CA 0.088 54.809 54.840 -0.198 0.000 0.868 13 L CB -0.240 41.670 42.059 -0.249 0.000 1.006 13 L HN 0.182 nan 8.230 nan 0.000 0.454 14 R N 0.290 120.755 120.500 -0.059 0.000 3.264 14 R HA -0.164 4.176 4.340 -0.001 0.000 0.251 14 R C 0.074 176.354 176.300 -0.032 0.000 0.971 14 R CA 0.753 56.831 56.100 -0.036 0.000 0.658 14 R CB -2.123 28.156 30.300 -0.035 0.000 1.095 14 R HN 0.279 nan 8.270 nan 0.000 0.443 15 T N -1.075 113.463 114.554 -0.026 0.000 2.906 15 T HA 0.351 4.700 4.350 -0.001 0.000 0.295 15 T C 0.045 174.744 174.700 -0.002 0.000 1.075 15 T CA -0.424 61.666 62.100 -0.017 0.000 1.005 15 T CB 1.406 70.261 68.868 -0.022 0.000 1.136 15 T HN 0.299 nan 8.240 nan 0.000 0.498 16 D N 1.090 121.491 120.400 0.002 0.000 2.431 16 D HA 0.089 4.728 4.640 -0.001 0.000 0.213 16 D C 0.751 177.059 176.300 0.013 0.000 1.130 16 D CA -0.430 53.575 54.000 0.009 0.000 0.834 16 D CB -0.152 40.651 40.800 0.006 0.000 0.985 16 D HN 0.678 nan 8.370 nan 0.000 0.504 17 R N 0.534 121.042 120.500 0.013 0.000 2.698 17 R HA 0.367 4.707 4.340 -0.001 0.000 0.266 17 R C 0.668 176.985 176.300 0.029 0.000 1.026 17 R CA -0.126 55.985 56.100 0.018 0.000 1.102 17 R CB 0.099 30.408 30.300 0.015 0.000 0.978 17 R HN -0.038 nan 8.270 nan 0.000 0.436 18 G N 2.940 111.758 108.800 0.030 0.000 2.432 18 G HA2 0.280 4.239 3.960 -0.001 0.000 0.239 18 G HA3 0.280 4.239 3.960 -0.001 0.000 0.239 18 G C -0.209 174.721 174.900 0.050 0.000 1.291 18 G CA -0.655 44.468 45.100 0.039 0.000 0.863 18 G HN 0.494 nan 8.290 nan 0.000 0.560 19 I N 1.865 122.476 120.570 0.069 0.000 2.378 19 I HA 0.415 4.584 4.170 -0.001 0.000 0.291 19 I C 0.563 176.738 176.117 0.096 0.000 0.992 19 I CA -0.487 60.863 61.300 0.084 0.000 1.154 19 I CB 1.016 39.085 38.000 0.115 0.000 1.315 19 I HN 0.601 nan 8.210 nan 0.000 0.448 20 T N 1.201 115.793 114.554 0.063 0.000 2.906 20 T HA 0.638 4.987 4.350 -0.001 0.000 0.295 20 T C 0.863 175.559 174.700 -0.007 0.000 1.061 20 T CA -0.458 61.681 62.100 0.065 0.000 1.000 20 T CB 2.159 71.056 68.868 0.048 0.000 1.103 20 T HN 0.528 nan 8.240 nan 0.000 0.486 21 A N 1.837 124.662 122.820 0.008 0.000 2.070 21 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 21 A C 2.132 179.652 177.584 -0.108 0.000 1.159 21 A CA 1.591 53.555 52.037 -0.120 0.000 0.656 21 A CB -0.936 18.079 19.000 0.026 0.000 0.800 21 A HN 0.939 nan 8.150 nan 0.000 0.453 22 N N 0.134 118.807 118.700 -0.045 0.000 2.494 22 N HA -0.091 4.649 4.740 -0.001 0.000 0.182 22 N C 0.268 175.753 175.510 -0.041 0.000 1.076 22 N CA 0.188 53.216 53.050 -0.037 0.000 0.908 22 N CB -0.421 38.059 38.487 -0.012 0.000 0.967 22 N HN 0.612 nan 8.380 nan 0.000 0.449 23 Q N 1.074 120.848 119.800 -0.044 0.000 2.289 23 Q HA 0.200 4.540 4.340 -0.001 0.000 0.273 23 Q C -0.509 175.468 176.000 -0.039 0.000 1.029 23 Q CA -0.198 55.590 55.803 -0.025 0.000 0.896 23 Q CB 1.587 30.323 28.738 -0.002 0.000 1.182 23 Q HN 0.017 nan 8.270 nan 0.000 0.385 24 V N 5.401 125.304 119.914 -0.018 0.000 2.470 24 V HA -0.071 4.048 4.120 -0.001 0.000 0.276 24 V C 1.549 177.650 176.094 0.011 0.000 1.040 24 V CA 0.246 62.535 62.300 -0.020 0.000 1.008 24 V CB 0.361 32.178 31.823 -0.009 0.000 0.990 24 V HN 0.838 nan 8.190 nan 0.000 0.477 25 L N 4.428 125.636 121.223 -0.025 0.000 2.012 25 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 25 L C 2.171 179.164 176.870 0.205 0.000 1.073 25 L CA 1.270 56.124 54.840 0.024 0.000 0.748 25 L CB -0.444 41.436 42.059 -0.299 0.000 0.891 25 L HN 0.566 nan 8.230 nan 0.000 0.431 26 V N -0.196 119.782 119.914 0.106 0.000 2.239 26 V HA -0.231 3.888 4.120 -0.001 0.000 0.242 26 V C 2.060 178.205 176.094 0.084 0.000 1.038 26 V CA 1.979 64.350 62.300 0.119 0.000 1.002 26 V CB -0.531 31.334 31.823 0.069 0.000 0.641 26 V HN 0.380 nan 8.190 nan 0.000 0.449 27 D N 0.067 120.497 120.400 0.050 0.000 2.144 27 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 27 D C 1.804 178.125 176.300 0.036 0.000 0.978 27 D CA 1.338 55.358 54.000 0.034 0.000 0.833 27 D CB -0.261 40.550 40.800 0.019 0.000 0.961 27 D HN 0.431 nan 8.370 nan 0.000 0.470 28 D N -0.539 119.887 120.400 0.044 0.000 2.259 28 D HA 0.092 4.731 4.640 -0.001 0.000 0.216 28 D C 2.006 178.338 176.300 0.053 0.000 0.961 28 D CA 0.312 54.336 54.000 0.040 0.000 0.878 28 D CB 0.280 41.099 40.800 0.031 0.000 1.009 28 D HN 0.201 nan 8.370 nan 0.000 0.490 29 L N -0.431 120.850 121.223 0.096 0.000 2.590 29 L HA 0.263 4.602 4.340 -0.001 0.000 0.227 29 L C 1.144 178.034 176.870 0.034 0.000 1.099 29 L CA 0.301 55.201 54.840 0.101 0.000 0.872 29 L CB 0.401 42.597 42.059 0.229 0.000 1.088 29 L HN 0.075 nan 8.230 nan 0.000 0.479 30 G N 0.490 109.329 108.800 0.065 0.000 2.160 30 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.244 30 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.244 30 G C 0.072 174.967 174.900 -0.008 0.000 1.022 30 G CA -0.394 44.717 45.100 0.018 0.000 0.741 30 G HN 0.117 nan 8.290 nan 0.000 0.508 31 F N 1.686 121.640 119.950 0.007 0.000 2.563 31 F HA 0.409 4.935 4.527 -0.002 0.000 0.363 31 F C 1.195 177.005 175.800 0.017 0.000 1.123 31 F CA 0.761 58.770 58.000 0.014 0.000 1.307 31 F CB 0.656 39.662 39.000 0.010 0.000 1.115 31 F HN 0.409 nan 8.300 nan 0.000 0.592 32 D N -0.629 119.885 120.400 0.189 0.000 2.654 32 D HA 0.253 4.892 4.640 -0.001 0.000 0.255 32 D C 0.751 177.149 176.300 0.163 0.000 1.101 32 D CA -0.251 53.828 54.000 0.133 0.000 1.116 32 D CB 0.326 41.167 40.800 0.069 0.000 1.348 32 D HN 0.331 nan 8.370 nan 0.000 0.609 33 S N -0.482 115.288 115.700 0.118 0.000 2.382 33 S HA -0.202 4.267 4.470 -0.001 0.000 0.228 33 S C 1.897 176.597 174.600 0.167 0.000 1.027 33 S CA 1.009 59.286 58.200 0.128 0.000 0.991 33 S CB -0.635 62.618 63.200 0.089 0.000 0.823 33 S HN 0.464 nan 8.310 nan 0.000 0.469 34 L N 1.693 122.995 121.223 0.133 0.000 2.017 34 L HA 0.053 4.393 4.340 -0.001 0.000 0.208 34 L C 2.260 179.272 176.870 0.237 0.000 1.073 34 L CA 1.828 56.760 54.840 0.154 0.000 0.745 34 L CB -0.821 41.291 42.059 0.088 0.000 0.894 34 L HN 0.204 nan 8.230 nan 0.000 0.432 35 K N -0.784 119.744 120.400 0.213 0.000 2.217 35 K HA -0.061 4.258 4.320 -0.001 0.000 0.202 35 K C 2.075 178.953 176.600 0.462 0.000 1.051 35 K CA 1.283 57.726 56.287 0.260 0.000 0.952 35 K CB -0.211 32.323 32.500 0.057 0.000 0.736 35 K HN 0.347 nan 8.250 nan 0.000 0.453 36 L N -0.138 121.335 121.223 0.416 0.000 2.093 36 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 36 L C 2.273 179.248 176.870 0.176 0.000 1.085 36 L CA 0.922 55.892 54.840 0.216 0.000 0.755 36 L CB -0.359 41.764 42.059 0.107 0.000 0.904 36 L HN 0.105 nan 8.230 nan 0.000 0.435 37 F N 0.821 120.831 119.950 0.100 0.000 2.134 37 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 37 F C 2.621 178.472 175.800 0.085 0.000 1.097 37 F CA 1.634 59.685 58.000 0.085 0.000 1.264 37 F CB -0.219 38.832 39.000 0.085 0.000 1.001 37 F HN 0.049 nan 8.300 nan 0.000 0.479 38 Q N -0.167 119.737 119.800 0.172 0.000 2.061 38 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 38 Q C 2.218 178.224 176.000 0.010 0.000 0.984 38 Q CA 1.870 57.715 55.803 0.069 0.000 0.846 38 Q CB -0.583 28.247 28.738 0.153 0.000 0.902 38 Q HN 0.483 nan 8.270 nan 0.000 0.421 39 L N 0.778 122.057 121.223 0.094 0.000 2.012 39 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 39 L C 2.030 178.881 176.870 -0.031 0.000 1.073 39 L CA 1.602 56.483 54.840 0.068 0.000 0.748 39 L CB -0.503 41.589 42.059 0.055 0.000 0.891 39 L HN 0.188 nan 8.230 nan 0.000 0.431 40 I N -0.180 120.333 120.570 -0.095 0.000 2.142 40 I HA -0.271 3.898 4.170 -0.001 0.000 0.240 40 I C 2.613 178.634 176.117 -0.161 0.000 1.078 40 I CA 2.003 63.229 61.300 -0.124 0.000 1.343 40 I CB -2.095 35.827 38.000 -0.131 0.000 1.046 40 I HN 0.520 nan 8.210 nan 0.000 0.405 41 T N -1.452 112.926 114.554 -0.292 0.000 2.777 41 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 41 T C 1.725 176.343 174.700 -0.137 0.000 1.040 41 T CA 1.132 63.062 62.100 -0.283 0.000 1.141 41 T CB -0.542 68.020 68.868 -0.509 0.000 0.868 41 T HN 0.363 nan 8.240 nan 0.000 0.444 42 E N 1.161 121.305 120.200 -0.093 0.000 2.070 42 E HA -0.085 4.264 4.350 -0.001 0.000 0.197 42 E C 2.264 178.867 176.600 0.005 0.000 1.004 42 E CA 1.431 57.813 56.400 -0.030 0.000 0.805 42 E CB -0.412 29.292 29.700 0.006 0.000 0.744 42 E HN 0.500 nan 8.360 nan 0.000 0.451 43 L N 0.797 122.047 121.223 0.046 0.000 2.093 43 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 43 L C 2.361 179.306 176.870 0.125 0.000 1.085 43 L CA 1.094 56.034 54.840 0.167 0.000 0.755 43 L CB -0.387 41.760 42.059 0.147 0.000 0.904 43 L HN 0.132 nan 8.230 nan 0.000 0.435 44 E N 0.098 120.291 120.200 -0.013 0.000 2.085 44 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 44 E C 1.704 178.268 176.600 -0.060 0.000 0.994 44 E CA 1.413 57.765 56.400 -0.081 0.000 0.801 44 E CB -0.056 29.578 29.700 -0.111 0.000 0.743 44 E HN 0.476 nan 8.360 nan 0.000 0.453 45 D N 0.288 120.659 120.400 -0.049 0.000 2.123 45 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 45 D C 1.837 178.097 176.300 -0.066 0.000 0.976 45 D CA 0.794 54.762 54.000 -0.053 0.000 0.831 45 D CB -0.121 40.649 40.800 -0.050 0.000 0.974 45 D HN 0.227 nan 8.370 nan 0.000 0.469 46 E N -0.619 119.532 120.200 -0.081 0.000 2.072 46 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 46 E C 1.177 177.573 176.600 -0.340 0.000 0.985 46 E CA 0.852 57.108 56.400 -0.239 0.000 0.801 46 E CB 0.003 29.506 29.700 -0.328 0.000 0.750 46 E HN 0.191 nan 8.360 nan 0.000 0.452 47 F N 0.320 120.255 119.950 -0.026 0.000 2.695 47 F HA 0.164 4.690 4.527 -0.003 0.000 0.303 47 F C 0.217 176.020 175.800 0.005 0.000 1.091 47 F CA 0.175 58.203 58.000 0.047 0.000 1.300 47 F CB 0.567 39.641 39.000 0.125 0.000 1.071 47 F HN -0.103 nan 8.300 nan 0.000 0.578 48 D N 2.038 122.460 120.400 0.038 0.000 2.697 48 D HA -0.217 4.422 4.640 -0.001 0.000 0.238 48 D C -0.232 175.915 176.300 -0.255 0.000 1.152 48 D CA 0.781 54.743 54.000 -0.063 0.000 0.666 48 D CB -0.975 39.819 40.800 -0.009 0.000 1.037 48 D HN 0.490 nan 8.370 nan 0.000 0.423 49 I N -3.675 116.636 120.570 -0.432 0.000 3.264 49 I HA 0.908 5.077 4.170 -0.001 0.000 0.309 49 I C -0.538 175.140 176.117 -0.732 0.000 1.099 49 I CA -1.207 59.423 61.300 -1.117 0.000 0.989 49 I CB 2.237 39.313 38.000 -1.540 0.000 1.250 49 I HN 0.061 nan 8.210 nan 0.000 0.478 50 A N 2.485 124.822 122.820 -0.805 0.000 2.393 50 A HA 0.845 5.164 4.320 -0.001 0.000 0.306 50 A C -1.048 176.561 177.584 0.042 0.000 1.050 50 A CA -0.544 51.385 52.037 -0.180 0.000 0.724 50 A CB 1.266 20.282 19.000 0.027 0.000 1.248 50 A HN 0.657 nan 8.150 nan 0.000 0.424 51 I N 2.118 122.715 120.570 0.045 0.000 2.465 51 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 51 I C 0.800 176.978 176.117 0.101 0.000 1.014 51 I CA -0.544 60.815 61.300 0.100 0.000 1.093 51 I CB 2.333 40.352 38.000 0.030 0.000 1.267 51 I HN 0.781 nan 8.210 nan 0.000 0.431 52 S N 4.746 120.516 115.700 0.116 0.000 2.584 52 S HA 0.126 4.595 4.470 -0.001 0.000 0.270 52 S C 0.909 175.585 174.600 0.127 0.000 1.346 52 S CA -0.294 57.981 58.200 0.126 0.000 1.018 52 S CB 0.688 63.952 63.200 0.107 0.000 0.899 52 S HN 0.648 nan 8.310 nan 0.000 0.542 53 F N 1.904 121.880 119.950 0.043 0.000 2.134 53 F HA -0.077 4.450 4.527 -0.001 0.000 0.299 53 F C 2.707 178.527 175.800 0.034 0.000 1.097 53 F CA 1.835 59.861 58.000 0.043 0.000 1.264 53 F CB -0.153 38.875 39.000 0.047 0.000 1.001 53 F HN 0.748 nan 8.300 nan 0.000 0.479 54 R N 0.367 120.896 120.500 0.049 0.000 2.073 54 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 54 R C 1.849 178.079 176.300 -0.116 0.000 1.134 54 R CA 2.219 58.296 56.100 -0.037 0.000 0.952 54 R CB -0.573 29.760 30.300 0.056 0.000 0.850 54 R HN 0.233 nan 8.270 nan 0.000 0.433 55 D N 0.267 120.628 120.400 -0.064 0.000 2.117 55 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 55 D C 1.769 177.998 176.300 -0.117 0.000 0.987 55 D CA 1.533 55.494 54.000 -0.064 0.000 0.829 55 D CB -0.310 40.484 40.800 -0.009 0.000 0.961 55 D HN 0.402 nan 8.370 nan 0.000 0.460 56 A N 0.889 123.614 122.820 -0.159 0.000 1.908 56 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 56 A C 2.040 179.461 177.584 -0.272 0.000 1.181 56 A CA 1.337 53.255 52.037 -0.198 0.000 0.627 56 A CB -0.467 18.419 19.000 -0.190 0.000 0.818 56 A HN 0.139 nan 8.150 nan 0.000 0.445 57 Q N -0.300 119.247 119.800 -0.422 0.000 2.369 57 Q HA -0.069 4.270 4.340 -0.001 0.000 0.206 57 Q C 0.893 176.776 176.000 -0.195 0.000 0.963 57 Q CA 0.876 56.461 55.803 -0.363 0.000 0.894 57 Q CB -0.274 28.168 28.738 -0.494 0.000 0.965 57 Q HN 0.638 nan 8.270 nan 0.000 0.475 58 N N 0.220 118.825 118.700 -0.160 0.000 2.412 58 N HA 0.094 4.834 4.740 -0.001 0.000 0.184 58 N C 0.323 175.775 175.510 -0.098 0.000 1.101 58 N CA 0.103 53.090 53.050 -0.104 0.000 0.881 58 N CB 0.481 38.921 38.487 -0.079 0.000 0.969 58 N HN 0.233 nan 8.380 nan 0.000 0.459 59 I N 1.438 121.937 120.570 -0.118 0.000 2.517 59 I HA -0.043 4.126 4.170 -0.001 0.000 0.285 59 I C 1.232 177.274 176.117 -0.126 0.000 1.106 59 I CA 0.271 61.497 61.300 -0.122 0.000 1.402 59 I CB 0.746 38.660 38.000 -0.143 0.000 1.399 59 I HN -0.166 nan 8.210 nan 0.000 0.535 60 K N 3.342 123.674 120.400 -0.114 0.000 2.380 60 K HA 0.162 4.481 4.320 -0.001 0.000 0.200 60 K C 0.652 177.182 176.600 -0.116 0.000 1.201 60 K CA 0.583 56.809 56.287 -0.101 0.000 0.916 60 K CB 0.383 32.841 32.500 -0.071 0.000 1.187 60 K HN 0.710 nan 8.250 nan 0.000 0.498 61 T N -1.945 112.533 114.554 -0.128 0.000 2.949 61 T HA 0.356 4.705 4.350 -0.001 0.000 0.287 61 T C 1.537 176.105 174.700 -0.219 0.000 1.034 61 T CA -0.727 61.286 62.100 -0.145 0.000 1.018 61 T CB 1.760 70.556 68.868 -0.119 0.000 1.135 61 T HN -0.230 nan 8.240 nan 0.000 0.532 62 V N 1.743 121.504 119.914 -0.255 0.000 2.282 62 V HA -0.095 4.024 4.120 -0.001 0.000 0.249 62 V C 2.926 178.626 176.094 -0.657 0.000 1.057 62 V CA 2.611 64.656 62.300 -0.424 0.000 1.032 62 V CB -1.524 30.062 31.823 -0.395 0.000 0.645 62 V HN 1.128 nan 8.190 nan 0.000 0.447 63 G N -0.429 108.083 108.800 -0.479 0.000 2.469 63 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.220 63 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.220 63 G C 1.231 176.024 174.900 -0.179 0.000 1.136 63 G CA 1.119 46.015 45.100 -0.340 0.000 0.759 63 G HN 0.523 nan 8.290 nan 0.000 0.562 64 D N 0.167 120.470 120.400 -0.162 0.000 2.144 64 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 64 D C 2.781 179.030 176.300 -0.085 0.000 0.978 64 D CA 0.682 54.624 54.000 -0.097 0.000 0.833 64 D CB -0.372 40.365 40.800 -0.106 0.000 0.961 64 D HN 0.231 nan 8.370 nan 0.000 0.470 65 V N 1.049 120.876 119.914 -0.146 0.000 2.295 65 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 65 V C 2.206 178.329 176.094 0.047 0.000 1.049 65 V CA 1.353 63.599 62.300 -0.090 0.000 1.024 65 V CB -0.746 30.992 31.823 -0.142 0.000 0.648 65 V HN 0.126 nan 8.190 nan 0.000 0.447 66 Y N 1.752 122.024 120.300 -0.047 0.000 2.165 66 Y HA -0.232 4.319 4.550 0.000 0.000 0.286 66 Y C 3.004 178.884 175.900 -0.032 0.000 1.155 66 Y CA 1.635 59.709 58.100 -0.044 0.000 1.164 66 Y CB -1.841 36.602 38.460 -0.029 0.000 0.978 66 Y HN 0.513 nan 8.280 nan 0.000 0.513 67 T N -2.967 111.671 114.554 0.140 0.000 2.985 67 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 67 T C 2.082 176.823 174.700 0.068 0.000 1.076 67 T CA 0.970 63.120 62.100 0.083 0.000 1.135 67 T CB -0.721 68.177 68.868 0.050 0.000 0.890 67 T HN 0.391 nan 8.240 nan 0.000 0.480 68 S N 1.293 117.028 115.700 0.059 0.000 2.383 68 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 68 S C 2.007 176.690 174.600 0.138 0.000 1.026 68 S CA 0.923 59.169 58.200 0.075 0.000 0.981 68 S CB -0.933 62.288 63.200 0.034 0.000 0.818 68 S HN 0.376 nan 8.310 nan 0.000 0.472 69 V N 2.397 122.355 119.914 0.074 0.000 2.407 69 V HA 0.086 4.205 4.120 -0.001 0.000 0.245 69 V C 3.154 179.362 176.094 0.191 0.000 1.041 69 V CA 1.235 63.559 62.300 0.041 0.000 1.040 69 V CB -1.458 30.210 31.823 -0.257 0.000 0.671 69 V HN 0.638 nan 8.190 nan 0.000 0.455 70 A N 0.984 123.882 122.820 0.131 0.000 1.986 70 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 70 A C 2.375 180.042 177.584 0.138 0.000 1.171 70 A CA 2.182 54.311 52.037 0.154 0.000 0.640 70 A CB -0.840 18.209 19.000 0.082 0.000 0.811 70 A HN 0.713 nan 8.150 nan 0.000 0.451 71 V N -4.791 115.174 119.914 0.086 0.000 2.720 71 V HA -0.186 3.933 4.120 -0.001 0.000 0.256 71 V C 1.879 177.850 176.094 -0.206 0.000 1.082 71 V CA 1.522 63.784 62.300 -0.063 0.000 1.101 71 V CB -1.177 30.571 31.823 -0.124 0.000 0.693 71 V HN 0.648 nan 8.190 nan 0.000 0.479 72 W N -0.422 120.741 121.300 -0.228 0.000 3.139 72 W HA 0.494 5.153 4.660 -0.002 0.000 0.260 72 W C 0.725 176.707 176.519 -0.894 0.000 1.312 72 W CA -0.325 56.689 57.345 -0.553 0.000 1.606 72 W CB -0.162 28.877 29.460 -0.703 0.000 1.118 72 W HN 0.217 nan 8.180 nan 0.000 0.675 73 F N 0.000 120.022 119.950 0.120 0.000 0.000 73 F HA 0.000 4.528 4.527 0.001 0.000 0.000 73 F CA 0.000 58.044 58.000 0.074 0.000 0.000 73 F CB 0.000 39.038 39.000 0.064 0.000 0.000 73 F HN 0.000 nan 8.300 nan 0.000 0.000