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 2g2p_1_D DATA FIRST_RESID 3 DATA SEQUENCE QNILSVHILN QQTGKPAADV TVTLEKKADN GWLQLNTAKT DKDGRIKALW DATA SEQUENCE PEQTATTGDY RVVFKTGDYF KKQNLESFFP EIPVEFHINK VNEHYHVPLL DATA SEQUENCE LSQYGYSTYR GS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.929 176.000 -0.118 0.000 1.003 3 Q CA 0.000 55.696 55.803 -0.178 0.000 1.022 3 Q CB 0.000 28.522 28.738 -0.361 0.000 1.108 4 N N 1.089 119.751 118.700 -0.064 0.000 2.482 4 N HA 0.140 4.880 4.740 -0.000 0.000 0.260 4 N C 1.046 176.636 175.510 0.134 0.000 1.236 4 N CA 0.114 53.184 53.050 0.034 0.000 0.938 4 N CB 0.628 39.155 38.487 0.068 0.000 1.128 4 N HN 0.764 nan 8.380 nan 0.000 0.448 5 I N 1.135 121.755 120.570 0.083 0.000 2.264 5 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 5 I C -0.109 176.139 176.117 0.220 0.000 1.111 5 I CA 1.072 62.426 61.300 0.091 0.000 1.382 5 I CB 0.154 38.008 38.000 -0.244 0.000 1.060 5 I HN 0.452 nan 8.210 nan 0.000 0.418 6 L N 0.370 121.728 121.223 0.225 0.000 2.406 6 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 6 L C -0.827 176.104 176.870 0.102 0.000 0.980 6 L CA -0.031 54.923 54.840 0.190 0.000 0.831 6 L CB 1.732 43.997 42.059 0.343 0.000 1.253 6 L HN -0.149 nan 8.230 nan 0.000 0.406 7 S N 3.614 119.288 115.700 -0.043 0.000 2.532 7 S HA 0.918 5.388 4.470 -0.000 0.000 0.301 7 S C -0.794 173.647 174.600 -0.265 0.000 1.083 7 S CA -0.538 57.544 58.200 -0.198 0.000 1.025 7 S CB 2.016 64.941 63.200 -0.459 0.000 1.056 7 S HN 0.707 nan 8.310 nan 0.000 0.494 8 V N 0.096 119.935 119.914 -0.125 0.000 3.007 8 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 8 V C -0.958 175.206 176.094 0.115 0.000 1.120 8 V CA -0.771 61.524 62.300 -0.007 0.000 0.980 8 V CB 1.846 33.703 31.823 0.056 0.000 1.033 8 V HN 1.145 nan 8.190 nan 0.000 0.429 9 H N 2.062 121.217 119.070 0.142 0.000 3.017 9 H HA 0.767 5.323 4.556 -0.000 0.000 0.346 9 H C -1.969 173.354 175.328 -0.009 0.000 1.286 9 H CA -1.295 54.802 56.048 0.081 0.000 1.120 9 H CB 2.427 32.246 29.762 0.096 0.000 1.860 9 H HN 0.739 nan 8.280 nan 0.000 0.542 10 I N 2.249 122.924 120.570 0.175 0.000 2.499 10 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 10 I C -0.960 175.179 176.117 0.036 0.000 1.048 10 I CA -0.807 60.477 61.300 -0.026 0.000 1.062 10 I CB 2.555 40.439 38.000 -0.193 0.000 1.238 10 I HN 0.355 nan 8.210 nan 0.000 0.426 11 L N 6.528 127.782 121.223 0.052 0.000 2.296 11 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 11 L C -0.202 176.684 176.870 0.028 0.000 1.023 11 L CA -0.342 54.525 54.840 0.045 0.000 0.812 11 L CB 1.154 43.268 42.059 0.092 0.000 1.223 11 L HN 0.540 nan 8.230 nan 0.000 0.421 12 N N 3.967 122.689 118.700 0.037 0.000 2.415 12 N HA 0.104 4.843 4.740 -0.000 0.000 0.246 12 N C 0.347 175.931 175.510 0.124 0.000 1.078 12 N CA 0.095 53.208 53.050 0.106 0.000 0.942 12 N CB 1.126 39.702 38.487 0.148 0.000 1.140 12 N HN 0.744 nan 8.380 nan 0.000 0.501 13 Q N 1.968 121.852 119.800 0.140 0.000 2.488 13 Q HA -0.064 4.276 4.340 -0.000 0.000 0.211 13 Q C 0.802 176.876 176.000 0.124 0.000 0.967 13 Q CA 0.843 56.718 55.803 0.120 0.000 0.926 13 Q CB 0.338 29.148 28.738 0.120 0.000 0.992 13 Q HN 0.722 nan 8.270 nan 0.000 0.506 14 Q N -0.234 119.662 119.800 0.160 0.000 2.250 14 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 14 Q C 1.795 177.867 176.000 0.119 0.000 0.941 14 Q CA 1.606 57.496 55.803 0.146 0.000 0.872 14 Q CB 0.326 29.180 28.738 0.193 0.000 0.965 14 Q HN 0.402 nan 8.270 nan 0.000 0.480 15 T N -3.846 110.783 114.554 0.124 0.000 3.014 15 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 15 T C 1.384 176.128 174.700 0.073 0.000 1.060 15 T CA 0.427 62.584 62.100 0.095 0.000 1.040 15 T CB 0.583 69.513 68.868 0.105 0.000 0.971 15 T HN 0.365 nan 8.240 nan 0.000 0.497 16 G N 1.699 110.543 108.800 0.074 0.000 2.225 16 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 16 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 16 G C -0.150 174.777 174.900 0.044 0.000 1.024 16 G CA 0.569 45.702 45.100 0.055 0.000 0.784 16 G HN 0.702 nan 8.290 nan 0.000 0.507 17 K N -0.426 120.004 120.400 0.051 0.000 2.433 17 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 17 K C -2.801 173.816 176.600 0.029 0.000 1.015 17 K CA -2.364 53.944 56.287 0.036 0.000 0.860 17 K CB 2.220 34.746 32.500 0.044 0.000 1.359 17 K HN -0.075 nan 8.250 nan 0.000 0.452 18 P HA 0.052 nan 4.420 nan 0.000 0.271 18 P C -1.308 175.977 177.300 -0.024 0.000 1.218 18 P CA -0.339 62.752 63.100 -0.015 0.000 0.780 18 P CB 0.568 32.253 31.700 -0.025 0.000 0.901 19 A N 2.321 125.071 122.820 -0.117 0.000 2.415 19 A HA 0.569 4.889 4.320 -0.000 0.000 0.309 19 A C 0.414 177.861 177.584 -0.229 0.000 1.356 19 A CA -0.373 51.481 52.037 -0.306 0.000 0.998 19 A CB -0.672 17.863 19.000 -0.776 0.000 1.145 19 A HN 0.575 nan 8.150 nan 0.000 0.545 20 A N 2.604 125.391 122.820 -0.055 0.000 2.316 20 A HA 0.568 4.888 4.320 -0.000 0.000 0.284 20 A C 0.585 178.182 177.584 0.021 0.000 1.115 20 A CA 0.273 52.308 52.037 -0.003 0.000 0.812 20 A CB 0.011 19.036 19.000 0.041 0.000 1.064 20 A HN 1.194 nan 8.150 nan 0.000 0.489 21 D N -0.154 120.251 120.400 0.009 0.000 2.723 21 D HA -0.132 4.508 4.640 -0.000 0.000 0.236 21 D C -0.603 175.713 176.300 0.026 0.000 1.138 21 D CA 1.143 55.158 54.000 0.025 0.000 0.676 21 D CB -1.290 39.540 40.800 0.050 0.000 1.069 21 D HN 0.345 nan 8.370 nan 0.000 0.430 22 V N 1.050 120.941 119.914 -0.037 0.000 2.394 22 V HA 0.379 4.498 4.120 -0.000 0.000 0.282 22 V C 1.104 177.180 176.094 -0.031 0.000 1.031 22 V CA -0.512 61.757 62.300 -0.053 0.000 0.881 22 V CB 1.804 33.519 31.823 -0.179 0.000 0.982 22 V HN 0.207 nan 8.190 nan 0.000 0.451 23 T N 4.825 119.367 114.554 -0.020 0.000 2.916 23 T HA 0.402 4.752 4.350 -0.000 0.000 0.303 23 T C -0.150 174.506 174.700 -0.073 0.000 1.025 23 T CA 0.019 62.094 62.100 -0.041 0.000 1.142 23 T CB 0.876 69.725 68.868 -0.033 0.000 0.947 23 T HN 0.438 nan 8.240 nan 0.000 0.544 24 V N 3.694 123.536 119.914 -0.120 0.000 2.623 24 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 24 V C 0.341 176.303 176.094 -0.220 0.000 1.054 24 V CA -1.082 61.081 62.300 -0.228 0.000 0.882 24 V CB 2.105 33.740 31.823 -0.313 0.000 1.002 24 V HN 1.105 nan 8.190 nan 0.000 0.424 25 T N 2.486 116.894 114.554 -0.243 0.000 2.945 25 T HA 0.847 5.197 4.350 -0.000 0.000 0.286 25 T C -0.875 173.685 174.700 -0.233 0.000 1.025 25 T CA -0.725 61.252 62.100 -0.204 0.000 1.039 25 T CB 2.021 70.789 68.868 -0.167 0.000 1.068 25 T HN 0.492 nan 8.240 nan 0.000 0.497 26 L N 0.730 121.832 121.223 -0.201 0.000 2.385 26 L HA 0.714 5.054 4.340 -0.000 0.000 0.273 26 L C -0.806 175.977 176.870 -0.146 0.000 0.990 26 L CA -0.354 54.370 54.840 -0.194 0.000 0.821 26 L CB 1.661 43.554 42.059 -0.277 0.000 1.279 26 L HN 0.922 nan 8.230 nan 0.000 0.412 27 E N 3.195 123.358 120.200 -0.063 0.000 2.367 27 E HA 0.447 4.797 4.350 -0.000 0.000 0.273 27 E C -1.615 175.121 176.600 0.227 0.000 0.903 27 E CA -1.003 55.430 56.400 0.054 0.000 0.764 27 E CB 2.549 32.266 29.700 0.028 0.000 1.252 27 E HN 0.470 nan 8.360 nan 0.000 0.446 28 K N 2.089 122.598 120.400 0.182 0.000 2.244 28 K HA 0.282 4.602 4.320 -0.000 0.000 0.260 28 K C -0.822 175.677 176.600 -0.169 0.000 0.951 28 K CA -0.683 55.545 56.287 -0.097 0.000 0.826 28 K CB 1.335 33.774 32.500 -0.101 0.000 1.108 28 K HN 0.278 nan 8.250 nan 0.000 0.433 29 K N 2.322 122.375 120.400 -0.578 0.000 2.412 29 K HA 0.277 4.597 4.320 -0.000 0.000 0.281 29 K C -1.396 174.852 176.600 -0.587 0.000 1.027 29 K CA -0.027 55.638 56.287 -1.037 0.000 0.989 29 K CB 0.787 32.571 32.500 -1.192 0.000 0.935 29 K HN 0.663 nan 8.250 nan 0.000 0.475 30 A N 4.704 127.210 122.820 -0.524 0.000 2.465 30 A HA 0.380 4.700 4.320 -0.000 0.000 0.292 30 A C -0.760 176.657 177.584 -0.278 0.000 1.041 30 A CA -0.737 51.114 52.037 -0.310 0.000 0.718 30 A CB 0.759 19.637 19.000 -0.203 0.000 1.266 30 A HN 0.955 nan 8.150 nan 0.000 0.403 31 D N 1.039 121.308 120.400 -0.218 0.000 3.528 31 D HA -0.213 4.427 4.640 -0.000 0.000 0.163 31 D C 0.288 176.465 176.300 -0.204 0.000 1.069 31 D CA 1.649 55.548 54.000 -0.168 0.000 1.082 31 D CB -0.370 40.358 40.800 -0.120 0.000 0.538 31 D HN 0.631 nan 8.370 nan 0.000 0.579 32 N N 1.423 120.027 118.700 -0.160 0.000 2.322 32 N HA 0.265 5.005 4.740 -0.000 0.000 0.194 32 N C 0.742 176.136 175.510 -0.193 0.000 1.126 32 N CA 0.930 53.887 53.050 -0.155 0.000 0.845 32 N CB 1.007 39.445 38.487 -0.082 0.000 0.976 32 N HN 0.405 nan 8.380 nan 0.000 0.475 33 G N -0.834 107.808 108.800 -0.264 0.000 3.257 33 G HA2 0.591 4.550 3.960 -0.000 0.000 0.205 33 G HA3 0.591 4.550 3.960 -0.000 0.000 0.205 33 G C -1.714 172.847 174.900 -0.565 0.000 1.234 33 G CA -0.539 44.426 45.100 -0.225 0.000 0.918 33 G HN 0.132 nan 8.290 nan 0.000 0.602 34 W N -0.526 120.728 121.300 -0.077 0.000 3.097 34 W HA 0.623 5.283 4.660 -0.000 0.000 0.335 34 W C -0.847 175.620 176.519 -0.086 0.000 1.114 34 W CA -0.538 56.748 57.345 -0.097 0.000 1.231 34 W CB 1.793 31.197 29.460 -0.095 0.000 1.388 34 W HN 0.194 nan 8.180 nan 0.000 0.485 35 L N 2.637 123.928 121.223 0.114 0.000 2.295 35 L HA 0.400 4.740 4.340 -0.000 0.000 0.285 35 L C 0.369 177.267 176.870 0.046 0.000 1.035 35 L CA -0.932 53.937 54.840 0.048 0.000 0.806 35 L CB 1.510 43.567 42.059 -0.003 0.000 1.214 35 L HN 0.425 nan 8.230 nan 0.000 0.426 36 Q N 2.455 122.261 119.800 0.011 0.000 2.304 36 Q HA 0.211 4.551 4.340 -0.000 0.000 0.260 36 Q C 0.193 176.155 176.000 -0.064 0.000 0.965 36 Q CA -0.051 55.732 55.803 -0.033 0.000 0.898 36 Q CB 1.027 29.737 28.738 -0.047 0.000 1.196 36 Q HN 0.699 nan 8.270 nan 0.000 0.402 37 L N 2.784 123.937 121.223 -0.118 0.000 2.470 37 L HA 0.345 4.685 4.340 -0.000 0.000 0.219 37 L C 0.350 177.103 176.870 -0.195 0.000 1.071 37 L CA -0.005 54.730 54.840 -0.176 0.000 0.850 37 L CB 0.281 42.153 42.059 -0.313 0.000 1.040 37 L HN 0.596 nan 8.230 nan 0.000 0.475 38 N N -1.511 117.075 118.700 -0.191 0.000 2.859 38 N HA 0.271 5.011 4.740 -0.000 0.000 0.250 38 N C -1.388 174.038 175.510 -0.141 0.000 1.341 38 N CA -0.226 52.726 53.050 -0.165 0.000 0.881 38 N CB 2.051 40.415 38.487 -0.206 0.000 1.516 38 N HN -0.196 nan 8.380 nan 0.000 0.503 39 T N 0.157 114.645 114.554 -0.110 0.000 2.933 39 T HA 0.930 5.280 4.350 -0.000 0.000 0.305 39 T C -1.607 173.044 174.700 -0.082 0.000 1.092 39 T CA -0.058 61.981 62.100 -0.102 0.000 1.008 39 T CB 0.806 69.624 68.868 -0.084 0.000 1.102 39 T HN 0.731 nan 8.240 nan 0.000 0.469 40 A N 3.465 126.235 122.820 -0.083 0.000 2.568 40 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 40 A C -1.587 175.964 177.584 -0.055 0.000 1.159 40 A CA -0.916 51.084 52.037 -0.061 0.000 0.679 40 A CB 1.503 20.468 19.000 -0.058 0.000 1.285 40 A HN 0.749 nan 8.150 nan 0.000 0.428 41 K N 0.902 121.280 120.400 -0.037 0.000 2.378 41 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 41 K C -0.537 176.051 176.600 -0.020 0.000 0.931 41 K CA -0.484 55.786 56.287 -0.028 0.000 0.794 41 K CB 1.982 34.472 32.500 -0.017 0.000 1.181 41 K HN 0.909 nan 8.250 nan 0.000 0.425 42 T N -0.422 114.121 114.554 -0.018 0.000 2.946 42 T HA -0.020 4.330 4.350 -0.000 0.000 0.311 42 T C 0.380 175.076 174.700 -0.006 0.000 1.063 42 T CA -0.536 61.560 62.100 -0.007 0.000 1.139 42 T CB 0.267 69.126 68.868 -0.016 0.000 0.994 42 T HN 0.627 nan 8.240 nan 0.000 0.547 43 D N 1.900 122.301 120.400 0.002 0.000 2.376 43 D HA 0.104 4.744 4.640 -0.000 0.000 0.268 43 D C 1.399 177.700 176.300 0.002 0.000 1.252 43 D CA -0.663 53.338 54.000 0.002 0.000 1.041 43 D CB 0.465 41.267 40.800 0.004 0.000 1.109 43 D HN 0.689 nan 8.370 nan 0.000 0.552 44 K N -1.341 119.061 120.400 0.004 0.000 2.283 44 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 44 K C 0.228 176.829 176.600 0.001 0.000 1.048 44 K CA 1.204 57.495 56.287 0.006 0.000 0.948 44 K CB -0.198 32.307 32.500 0.007 0.000 0.742 44 K HN 0.216 nan 8.250 nan 0.000 0.458 45 D N 0.674 121.072 120.400 -0.005 0.000 2.336 45 D HA 0.086 4.726 4.640 -0.000 0.000 0.228 45 D C 0.693 176.980 176.300 -0.022 0.000 1.120 45 D CA 0.691 54.682 54.000 -0.016 0.000 0.839 45 D CB 0.623 41.410 40.800 -0.021 0.000 0.932 45 D HN 0.519 nan 8.370 nan 0.000 0.509 46 G N 1.620 110.414 108.800 -0.011 0.000 2.153 46 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.252 46 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.252 46 G C 0.352 175.281 174.900 0.049 0.000 0.994 46 G CA -0.073 45.022 45.100 -0.008 0.000 0.698 46 G HN 0.310 nan 8.290 nan 0.000 0.521 47 R N -0.854 119.674 120.500 0.046 0.000 2.668 47 R HA 0.741 5.081 4.340 -0.000 0.000 0.279 47 R C -0.121 176.209 176.300 0.050 0.000 0.976 47 R CA -0.845 55.306 56.100 0.085 0.000 0.978 47 R CB 1.325 31.663 30.300 0.063 0.000 1.133 47 R HN 0.202 nan 8.270 nan 0.000 0.484 48 I N 2.751 123.351 120.570 0.050 0.000 2.495 48 I HA 0.171 4.341 4.170 -0.000 0.000 0.277 48 I C 0.696 176.816 176.117 0.005 0.000 1.045 48 I CA -0.329 60.980 61.300 0.014 0.000 1.135 48 I CB 1.614 39.609 38.000 -0.009 0.000 1.241 48 I HN 0.507 nan 8.210 nan 0.000 0.469 49 K N 3.789 124.193 120.400 0.007 0.000 2.211 49 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 49 K C 0.773 177.374 176.600 0.003 0.000 1.050 49 K CA 0.845 57.129 56.287 -0.005 0.000 0.945 49 K CB 0.178 32.678 32.500 -0.000 0.000 0.732 49 K HN 0.615 nan 8.250 nan 0.000 0.451 50 A N 1.046 123.876 122.820 0.018 0.000 2.702 50 A HA 0.263 4.583 4.320 -0.000 0.000 0.305 50 A C 0.010 177.626 177.584 0.053 0.000 1.213 50 A CA -0.479 51.588 52.037 0.049 0.000 0.745 50 A CB 0.639 19.665 19.000 0.044 0.000 1.161 50 A HN 0.128 nan 8.150 nan 0.000 0.445 51 L N 1.753 123.017 121.223 0.068 0.000 2.416 51 L HA 0.268 4.608 4.340 -0.000 0.000 0.216 51 L C 0.732 177.615 176.870 0.021 0.000 1.098 51 L CA 0.364 55.215 54.840 0.018 0.000 0.840 51 L CB -0.183 41.866 42.059 -0.016 0.000 0.981 51 L HN 0.747 nan 8.230 nan 0.000 0.462 52 W N 3.325 124.603 121.300 -0.037 0.000 2.253 52 W HA 0.211 4.870 4.660 -0.000 0.000 0.322 52 W C -1.812 174.693 176.519 -0.025 0.000 1.342 52 W CA -1.349 55.972 57.345 -0.039 0.000 1.218 52 W CB 0.540 29.976 29.460 -0.039 0.000 1.205 52 W HN 0.065 nan 8.180 nan 0.000 0.551 53 P HA 0.011 nan 4.420 nan 0.000 0.275 53 P C -0.645 176.754 177.300 0.165 0.000 1.266 53 P CA 0.190 63.290 63.100 -0.000 0.000 0.793 53 P CB 0.717 32.354 31.700 -0.105 0.000 1.074 54 E N 0.634 120.896 120.200 0.103 0.000 1.852 54 E HA 0.053 4.402 4.350 -0.000 0.000 0.276 54 E C 0.194 176.863 176.600 0.115 0.000 1.163 54 E CA 0.345 56.811 56.400 0.109 0.000 1.117 54 E CB -0.130 29.607 29.700 0.062 0.000 1.124 54 E HN 0.356 nan 8.360 nan 0.000 0.458 55 Q N 1.028 120.940 119.800 0.186 0.000 2.403 55 Q HA 0.128 4.468 4.340 -0.000 0.000 0.267 55 Q C -1.228 174.920 176.000 0.245 0.000 0.991 55 Q CA -0.503 55.408 55.803 0.180 0.000 0.906 55 Q CB 1.413 30.244 28.738 0.156 0.000 1.422 55 Q HN 0.073 nan 8.270 nan 0.000 0.400 56 T N 2.239 116.882 114.554 0.149 0.000 2.902 56 T HA 0.354 4.704 4.350 -0.000 0.000 0.301 56 T C 0.205 174.980 174.700 0.126 0.000 1.012 56 T CA 0.542 62.693 62.100 0.084 0.000 1.151 56 T CB 0.627 69.524 68.868 0.049 0.000 0.946 56 T HN 0.565 nan 8.240 nan 0.000 0.542 57 A N 3.875 126.641 122.820 -0.089 0.000 2.401 57 A HA 0.555 4.875 4.320 -0.000 0.000 0.259 57 A C 0.920 178.480 177.584 -0.040 0.000 1.103 57 A CA -0.671 51.249 52.037 -0.196 0.000 0.789 57 A CB 0.078 18.429 19.000 -1.082 0.000 1.035 57 A HN 0.886 nan 8.150 nan 0.000 0.491 58 T N -0.447 114.190 114.554 0.139 0.000 2.940 58 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 58 T C 0.380 175.188 174.700 0.181 0.000 1.033 58 T CA 0.022 62.202 62.100 0.134 0.000 1.033 58 T CB 0.981 69.944 68.868 0.157 0.000 1.079 58 T HN 1.082 nan 8.240 nan 0.000 0.496 59 T N -0.834 113.790 114.554 0.117 0.000 2.855 59 T HA 0.585 4.935 4.350 -0.000 0.000 0.314 59 T C 0.790 175.588 174.700 0.163 0.000 1.077 59 T CA 0.129 62.310 62.100 0.134 0.000 1.095 59 T CB 0.156 69.066 68.868 0.070 0.000 0.987 59 T HN 1.762 nan 8.240 nan 0.000 0.546 60 G N 0.936 109.831 108.800 0.158 0.000 2.356 60 G HA2 0.366 4.325 3.960 -0.000 0.000 0.288 60 G HA3 0.366 4.325 3.960 -0.000 0.000 0.288 60 G C -2.201 172.667 174.900 -0.053 0.000 1.302 60 G CA -0.869 44.213 45.100 -0.029 0.000 0.887 60 G HN 0.787 nan 8.290 nan 0.000 0.521 61 D N -0.196 120.023 120.400 -0.302 0.000 2.185 61 D HA 0.724 5.364 4.640 -0.000 0.000 0.247 61 D C -0.908 175.065 176.300 -0.545 0.000 1.027 61 D CA 0.233 54.091 54.000 -0.236 0.000 0.861 61 D CB 1.517 42.250 40.800 -0.112 0.000 1.202 61 D HN 0.331 nan 8.370 nan 0.000 0.453 62 Y N -0.134 120.002 120.300 -0.273 0.000 2.581 62 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 62 Y C 0.089 175.732 175.900 -0.428 0.000 1.036 62 Y CA -1.103 56.817 58.100 -0.300 0.000 1.042 62 Y CB 2.246 40.378 38.460 -0.547 0.000 1.289 62 Y HN 0.090 nan 8.280 nan 0.000 0.471 63 R N 1.576 121.989 120.500 -0.145 0.000 2.538 63 R HA 0.704 5.044 4.340 -0.000 0.000 0.292 63 R C -1.938 174.267 176.300 -0.159 0.000 1.008 63 R CA -0.811 55.102 56.100 -0.311 0.000 0.896 63 R CB 1.410 31.155 30.300 -0.926 0.000 1.187 63 R HN 0.580 nan 8.270 nan 0.000 0.440 64 V N 1.714 121.610 119.914 -0.030 0.000 2.481 64 V HA 0.663 4.783 4.120 -0.000 0.000 0.286 64 V C -0.464 175.426 176.094 -0.340 0.000 1.042 64 V CA -0.626 61.545 62.300 -0.215 0.000 0.928 64 V CB 1.708 33.355 31.823 -0.295 0.000 0.986 64 V HN 0.409 nan 8.190 nan 0.000 0.462 65 V N 5.284 124.956 119.914 -0.403 0.000 2.376 65 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 65 V C -0.540 175.356 176.094 -0.330 0.000 1.015 65 V CA -0.240 61.881 62.300 -0.299 0.000 0.834 65 V CB 0.964 32.655 31.823 -0.220 0.000 1.001 65 V HN 0.775 nan 8.190 nan 0.000 0.428 66 F N 4.300 124.153 119.950 -0.161 0.000 2.444 66 F HA 0.379 4.905 4.527 -0.000 0.000 0.360 66 F C 1.251 176.968 175.800 -0.139 0.000 1.106 66 F CA -0.525 57.375 58.000 -0.165 0.000 1.170 66 F CB 0.935 39.804 39.000 -0.217 0.000 1.113 66 F HN 0.274 nan 8.300 nan 0.000 0.521 67 K N 3.032 123.453 120.400 0.036 0.000 2.502 67 K HA 0.060 4.380 4.320 -0.000 0.000 0.244 67 K C 1.224 177.857 176.600 0.054 0.000 1.249 67 K CA 0.104 56.406 56.287 0.024 0.000 1.193 67 K CB -0.365 32.135 32.500 -0.000 0.000 1.674 67 K HN 0.722 nan 8.250 nan 0.000 0.302 68 T N -3.364 111.228 114.554 0.064 0.000 2.985 68 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 68 T C 2.005 176.832 174.700 0.212 0.000 1.076 68 T CA 0.882 63.031 62.100 0.080 0.000 1.135 68 T CB 0.011 68.905 68.868 0.044 0.000 0.890 68 T HN 0.357 nan 8.240 nan 0.000 0.480 69 G N 1.887 110.807 108.800 0.200 0.000 2.446 69 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 69 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 69 G C 1.351 176.349 174.900 0.165 0.000 1.168 69 G CA 1.043 46.266 45.100 0.205 0.000 0.771 69 G HN 0.456 nan 8.290 nan 0.000 0.551 70 D N -0.575 119.893 120.400 0.114 0.000 2.117 70 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 70 D C 1.958 178.309 176.300 0.086 0.000 0.982 70 D CA 0.830 54.880 54.000 0.082 0.000 0.828 70 D CB -0.384 40.451 40.800 0.059 0.000 0.967 70 D HN 0.375 nan 8.370 nan 0.000 0.464 71 Y N 0.940 121.209 120.300 -0.052 0.000 2.081 71 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 71 Y C 2.045 177.867 175.900 -0.129 0.000 1.163 71 Y CA 1.523 59.535 58.100 -0.147 0.000 1.135 71 Y CB -0.633 37.649 38.460 -0.297 0.000 0.970 71 Y HN -0.167 nan 8.280 nan 0.000 0.498 72 F N 0.571 120.475 119.950 -0.077 0.000 2.234 72 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 72 F C 2.498 178.227 175.800 -0.118 0.000 1.087 72 F CA 1.711 59.616 58.000 -0.158 0.000 1.340 72 F CB -0.734 38.258 39.000 -0.014 0.000 1.031 72 F HN 0.023 nan 8.300 nan 0.000 0.500 73 K N 0.673 121.142 120.400 0.116 0.000 2.097 73 K HA -0.179 4.140 4.320 -0.000 0.000 0.206 73 K C 1.930 178.537 176.600 0.012 0.000 1.049 73 K CA 1.368 57.691 56.287 0.060 0.000 0.933 73 K CB -0.030 32.503 32.500 0.055 0.000 0.717 73 K HN 0.085 nan 8.250 nan 0.000 0.442 74 K N 0.265 120.650 120.400 -0.026 0.000 2.209 74 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 74 K C 1.601 178.167 176.600 -0.057 0.000 1.048 74 K CA 1.317 57.578 56.287 -0.043 0.000 0.940 74 K CB 0.117 32.582 32.500 -0.059 0.000 0.729 74 K HN 0.266 nan 8.250 nan 0.000 0.451 75 Q N 0.298 120.048 119.800 -0.083 0.000 2.322 75 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 75 Q C -0.614 175.384 176.000 -0.003 0.000 0.923 75 Q CA -0.129 55.641 55.803 -0.056 0.000 0.949 75 Q CB 0.094 28.777 28.738 -0.092 0.000 1.039 75 Q HN 0.278 nan 8.270 nan 0.000 0.496 76 N N 0.362 119.066 118.700 0.007 0.000 2.721 76 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 76 N C -1.465 174.062 175.510 0.027 0.000 1.072 76 N CA 0.472 53.532 53.050 0.017 0.000 0.710 76 N CB -0.856 37.637 38.487 0.011 0.000 0.993 76 N HN 0.247 nan 8.380 nan 0.000 0.547 77 L N 0.226 121.477 121.223 0.047 0.000 2.341 77 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 77 L C 0.589 177.459 176.870 0.001 0.000 1.005 77 L CA -0.736 54.121 54.840 0.029 0.000 0.818 77 L CB 1.597 43.693 42.059 0.062 0.000 1.259 77 L HN 0.126 nan 8.230 nan 0.000 0.418 78 E N 1.385 121.564 120.200 -0.035 0.000 2.349 78 E HA 0.368 4.718 4.350 -0.000 0.000 0.265 78 E C -0.685 175.743 176.600 -0.285 0.000 1.064 78 E CA -0.166 56.196 56.400 -0.063 0.000 0.886 78 E CB 1.860 31.578 29.700 0.030 0.000 1.036 78 E HN 0.405 nan 8.360 nan 0.000 0.413 79 S N 1.236 116.747 115.700 -0.314 0.000 2.546 79 S HA 0.206 4.676 4.470 -0.000 0.000 0.274 79 S C -0.222 174.102 174.600 -0.460 0.000 1.121 79 S CA -0.688 57.173 58.200 -0.565 0.000 0.887 79 S CB 0.742 63.816 63.200 -0.209 0.000 1.094 79 S HN 0.540 nan 8.310 nan 0.000 0.474 80 F N 3.375 122.730 119.950 -0.993 0.000 2.293 80 F HA 0.325 4.852 4.527 -0.000 0.000 0.300 80 F C -0.201 175.195 175.800 -0.672 0.000 1.086 80 F CA 0.402 57.908 58.000 -0.823 0.000 1.375 80 F CB -0.032 38.316 39.000 -1.086 0.000 1.045 80 F HN 0.509 nan 8.300 nan 0.000 0.516 81 F N 1.691 121.607 119.950 -0.056 0.000 2.426 81 F HA 0.369 4.896 4.527 -0.000 0.000 0.348 81 F C -1.283 174.491 175.800 -0.042 0.000 1.124 81 F CA -2.827 55.122 58.000 -0.085 0.000 1.008 81 F CB 0.231 39.249 39.000 0.030 0.000 1.139 81 F HN -0.277 nan 8.300 nan 0.000 0.452 82 P HA -0.131 nan 4.420 nan 0.000 0.218 82 P C -0.348 177.000 177.300 0.080 0.000 1.149 82 P CA 1.409 64.542 63.100 0.055 0.000 0.817 82 P CB 0.418 32.124 31.700 0.009 0.000 0.785 83 E N -1.476 118.773 120.200 0.082 0.000 2.429 83 E HA 0.534 4.884 4.350 -0.000 0.000 0.280 83 E C -1.395 175.202 176.600 -0.005 0.000 1.068 83 E CA -0.979 55.444 56.400 0.039 0.000 0.837 83 E CB 0.716 30.415 29.700 -0.002 0.000 1.357 83 E HN -0.165 nan 8.360 nan 0.000 0.455 84 I N 1.682 122.207 120.570 -0.075 0.000 2.448 84 I HA 0.337 4.507 4.170 -0.000 0.000 0.281 84 I C -2.449 173.634 176.117 -0.056 0.000 1.027 84 I CA -2.160 59.014 61.300 -0.210 0.000 1.111 84 I CB 1.980 39.612 38.000 -0.613 0.000 1.236 84 I HN 0.300 nan 8.210 nan 0.000 0.452 85 P HA 0.314 nan 4.420 nan 0.000 0.288 85 P C -0.872 176.436 177.300 0.014 0.000 1.267 85 P CA -0.416 62.643 63.100 -0.068 0.000 0.815 85 P CB 2.149 33.768 31.700 -0.136 0.000 0.989 86 V N 2.852 122.797 119.914 0.051 0.000 2.482 86 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 86 V C 0.119 176.325 176.094 0.187 0.000 1.026 86 V CA -0.520 61.871 62.300 0.152 0.000 0.856 86 V CB 1.680 33.647 31.823 0.241 0.000 1.001 86 V HN 0.496 nan 8.190 nan 0.000 0.424 87 E N 4.400 124.690 120.200 0.149 0.000 2.191 87 E HA 0.740 5.090 4.350 -0.000 0.000 0.278 87 E C -1.305 175.429 176.600 0.225 0.000 0.972 87 E CA -0.398 56.061 56.400 0.098 0.000 0.804 87 E CB 2.119 31.855 29.700 0.061 0.000 1.110 87 E HN 0.612 nan 8.360 nan 0.000 0.394 88 F N -0.957 119.018 119.950 0.042 0.000 2.668 88 F HA 0.417 4.944 4.527 -0.000 0.000 0.309 88 F C -0.686 175.134 175.800 0.034 0.000 1.117 88 F CA -1.308 56.688 58.000 -0.008 0.000 0.951 88 F CB 0.862 39.893 39.000 0.052 0.000 1.323 88 F HN 0.275 nan 8.300 nan 0.000 0.451 89 H N 2.366 121.589 119.070 0.254 0.000 2.610 89 H HA 0.464 5.020 4.556 -0.000 0.000 0.336 89 H C -0.369 175.069 175.328 0.184 0.000 1.087 89 H CA -0.291 55.852 56.048 0.158 0.000 1.405 89 H CB 1.837 31.692 29.762 0.155 0.000 1.460 89 H HN 0.588 nan 8.280 nan 0.000 0.538 90 I N 3.987 124.684 120.570 0.211 0.000 2.371 90 I HA 0.008 4.178 4.170 -0.000 0.000 0.282 90 I C 0.851 177.045 176.117 0.129 0.000 1.031 90 I CA -0.439 60.846 61.300 -0.025 0.000 1.180 90 I CB 0.627 38.475 38.000 -0.253 0.000 1.336 90 I HN 0.579 nan 8.210 nan 0.000 0.467 91 N N 5.599 124.417 118.700 0.196 0.000 2.254 91 N HA 0.050 4.790 4.740 -0.000 0.000 0.190 91 N C -0.080 175.508 175.510 0.130 0.000 1.107 91 N CA -0.075 53.053 53.050 0.131 0.000 0.869 91 N CB 0.619 39.160 38.487 0.088 0.000 0.983 91 N HN 0.450 nan 8.380 nan 0.000 0.487 92 K N 1.071 121.592 120.400 0.203 0.000 2.716 92 K HA 0.160 4.480 4.320 -0.000 0.000 0.249 92 K C 0.429 177.139 176.600 0.183 0.000 1.004 92 K CA -0.342 56.040 56.287 0.159 0.000 0.968 92 K CB 2.499 35.080 32.500 0.135 0.000 1.214 92 K HN -0.091 nan 8.250 nan 0.000 0.476 93 V N -0.592 119.367 119.914 0.076 0.000 3.217 93 V HA -0.146 3.974 4.120 -0.000 0.000 0.264 93 V C 1.492 177.589 176.094 0.004 0.000 1.135 93 V CA 1.177 63.483 62.300 0.009 0.000 1.142 93 V CB -0.599 31.183 31.823 -0.068 0.000 0.754 93 V HN 0.688 nan 8.190 nan 0.000 0.484 94 N N 0.949 119.660 118.700 0.020 0.000 2.453 94 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 94 N C 0.627 176.138 175.510 0.001 0.000 1.041 94 N CA 0.724 53.776 53.050 0.003 0.000 0.900 94 N CB -0.169 38.319 38.487 0.002 0.000 0.961 94 N HN 0.740 nan 8.380 nan 0.000 0.443 95 E N -0.309 119.896 120.200 0.008 0.000 2.250 95 E HA 0.134 4.484 4.350 -0.000 0.000 0.265 95 E C -0.952 175.579 176.600 -0.114 0.000 1.033 95 E CA -0.726 55.615 56.400 -0.098 0.000 0.888 95 E CB 0.927 30.474 29.700 -0.255 0.000 1.151 95 E HN 0.243 nan 8.360 nan 0.000 0.412 96 H N 0.666 119.572 119.070 -0.272 0.000 2.517 96 H HA 0.233 4.789 4.556 -0.000 0.000 0.317 96 H C -1.664 173.443 175.328 -0.368 0.000 1.080 96 H CA -0.340 55.593 56.048 -0.192 0.000 1.301 96 H CB 0.150 29.856 29.762 -0.092 0.000 1.425 96 H HN 0.330 nan 8.280 nan 0.000 0.471 97 Y N 3.831 123.806 120.300 -0.541 0.000 2.335 97 Y HA 0.275 4.824 4.550 -0.000 0.000 0.338 97 Y C -0.146 175.371 175.900 -0.637 0.000 0.977 97 Y CA -0.582 57.238 58.100 -0.466 0.000 1.114 97 Y CB 1.151 39.477 38.460 -0.222 0.000 1.182 97 Y HN 0.737 nan 8.280 nan 0.000 0.463 98 H N 2.022 120.810 119.070 -0.471 0.000 2.658 98 H HA 0.683 5.239 4.556 -0.000 0.000 0.337 98 H C -1.607 173.517 175.328 -0.340 0.000 1.009 98 H CA -0.804 55.035 56.048 -0.348 0.000 1.231 98 H CB 1.168 30.789 29.762 -0.234 0.000 1.508 98 H HN 0.484 nan 8.280 nan 0.000 0.517 99 V N 7.475 127.344 119.914 -0.074 0.000 2.380 99 V HA 0.244 4.364 4.120 -0.000 0.000 0.268 99 V C -2.446 173.502 176.094 -0.244 0.000 1.008 99 V CA -1.473 60.684 62.300 -0.239 0.000 0.823 99 V CB 0.566 32.226 31.823 -0.272 0.000 1.053 99 V HN 0.701 nan 8.190 nan 0.000 0.446 100 P HA 0.396 nan 4.420 nan 0.000 0.276 100 P C -0.866 176.089 177.300 -0.575 0.000 1.244 100 P CA -0.471 62.154 63.100 -0.792 0.000 0.801 100 P CB 1.111 32.179 31.700 -1.052 0.000 1.006 101 L N 2.372 123.289 121.223 -0.511 0.000 2.376 101 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 101 L C -1.426 175.317 176.870 -0.211 0.000 0.987 101 L CA -0.358 54.185 54.840 -0.494 0.000 0.828 101 L CB 0.913 42.315 42.059 -1.095 0.000 1.249 101 L HN 0.165 nan 8.230 nan 0.000 0.409 102 L N 6.034 127.233 121.223 -0.040 0.000 2.265 102 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 102 L C -0.831 176.083 176.870 0.074 0.000 1.033 102 L CA -0.569 54.304 54.840 0.055 0.000 0.814 102 L CB 1.387 43.521 42.059 0.125 0.000 1.203 102 L HN 0.506 nan 8.230 nan 0.000 0.423 103 L N 3.093 124.360 121.223 0.073 0.000 2.341 103 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 103 L C -0.322 176.712 176.870 0.273 0.000 1.005 103 L CA 0.391 55.318 54.840 0.144 0.000 0.818 103 L CB 1.961 44.043 42.059 0.039 0.000 1.259 103 L HN 0.516 nan 8.230 nan 0.000 0.418 104 S N 2.293 118.198 115.700 0.342 0.000 2.671 104 S HA 0.391 4.861 4.470 -0.000 0.000 0.299 104 S C 0.506 175.294 174.600 0.312 0.000 1.116 104 S CA -0.614 57.792 58.200 0.344 0.000 0.912 104 S CB 1.911 65.259 63.200 0.246 0.000 1.130 104 S HN 0.713 nan 8.310 nan 0.000 0.501 105 Q N -0.369 119.408 119.800 -0.038 0.000 2.135 105 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 105 Q C 0.061 175.859 176.000 -0.337 0.000 0.981 105 Q CA 1.785 57.278 55.803 -0.517 0.000 0.856 105 Q CB -0.123 28.265 28.738 -0.583 0.000 0.902 105 Q HN 0.688 nan 8.270 nan 0.000 0.425 106 Y N -1.393 118.976 120.300 0.116 0.000 2.706 106 Y HA 0.447 4.997 4.550 -0.000 0.000 0.255 106 Y C 0.335 176.434 175.900 0.331 0.000 1.163 106 Y CA -0.425 57.737 58.100 0.103 0.000 1.174 106 Y CB 1.604 39.998 38.460 -0.111 0.000 1.200 106 Y HN -0.042 nan 8.280 nan 0.000 0.544 107 G N -0.070 109.090 108.800 0.600 0.000 2.667 107 G HA2 0.508 4.468 3.960 -0.000 0.000 0.294 107 G HA3 0.508 4.468 3.960 -0.000 0.000 0.294 107 G C -1.991 173.123 174.900 0.357 0.000 1.467 107 G CA -0.752 44.599 45.100 0.418 0.000 0.852 107 G HN 0.046 nan 8.290 nan 0.000 0.521 108 Y N -1.447 118.889 120.300 0.060 0.000 2.656 108 Y HA 0.849 5.399 4.550 -0.000 0.000 0.334 108 Y C -0.608 175.274 175.900 -0.030 0.000 1.179 108 Y CA -1.469 56.611 58.100 -0.034 0.000 1.050 108 Y CB 1.217 39.571 38.460 -0.177 0.000 1.308 108 Y HN 0.600 nan 8.280 nan 0.000 0.456 109 S N 0.692 116.505 115.700 0.188 0.000 2.548 109 S HA 0.779 5.249 4.470 -0.000 0.000 0.286 109 S C -1.175 173.548 174.600 0.205 0.000 1.098 109 S CA -0.680 57.602 58.200 0.138 0.000 0.930 109 S CB 2.037 65.303 63.200 0.111 0.000 1.070 109 S HN 0.893 nan 8.310 nan 0.000 0.480 110 T N 1.671 116.349 114.554 0.208 0.000 2.868 110 T HA 0.807 5.157 4.350 -0.000 0.000 0.306 110 T C -2.114 172.726 174.700 0.233 0.000 1.224 110 T CA -0.548 61.627 62.100 0.125 0.000 1.012 110 T CB 1.027 69.919 68.868 0.039 0.000 1.221 110 T HN 0.716 nan 8.240 nan 0.000 0.499 111 Y N -0.285 119.997 120.300 -0.030 0.000 2.741 111 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 111 Y C -0.858 175.011 175.900 -0.052 0.000 1.226 111 Y CA -1.500 56.583 58.100 -0.028 0.000 1.072 111 Y CB 0.877 39.318 38.460 -0.032 0.000 1.331 111 Y HN 0.695 nan 8.280 nan 0.000 0.453 112 R N 1.653 122.212 120.500 0.097 0.000 2.216 112 R HA 0.581 4.921 4.340 -0.000 0.000 0.332 112 R C 0.239 176.589 176.300 0.085 0.000 1.056 112 R CA 0.134 56.232 56.100 -0.004 0.000 0.901 112 R CB 0.350 30.673 30.300 0.037 0.000 1.039 112 R HN 1.010 nan 8.270 nan 0.000 0.456 113 G N 1.872 110.622 108.800 -0.084 0.000 2.510 113 G HA2 0.266 4.226 3.960 -0.000 0.000 0.280 113 G HA3 0.266 4.226 3.960 -0.000 0.000 0.280 113 G C -0.724 174.159 174.900 -0.029 0.000 1.386 113 G CA -0.638 44.442 45.100 -0.034 0.000 1.047 113 G HN 0.690 nan 8.290 nan 0.000 0.527 114 S N 0.000 115.687 115.700 -0.022 0.000 2.498 114 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 114 S CA 0.000 58.239 58.200 0.066 0.000 1.107 114 S CB 0.000 63.231 63.200 0.051 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517