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 3gla_1_A DATA FIRST_RESID 40 DATA SEQUENCE AQWVPRVDIK EEVNHFVLYA DLPGIDPSQI EVQMDKGILS IRGERKSESS DATA SEQUENCE TETERFSRIE RRYGSFHRRF ALPDSADADG ITAAGRNGVL EIRIPKR 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.637 177.584 0.088 0.000 1.274 40 A CA 0.000 52.074 52.037 0.061 0.000 0.836 40 A CB 0.000 19.005 19.000 0.008 0.000 0.831 41 Q N 0.514 120.405 119.800 0.151 0.000 2.360 41 Q HA 0.183 4.523 4.340 -0.000 0.000 0.202 41 Q C 0.283 176.448 176.000 0.275 0.000 0.915 41 Q CA 0.158 56.048 55.803 0.146 0.000 0.943 41 Q CB 0.380 29.156 28.738 0.063 0.000 1.064 41 Q HN 1.065 nan 8.270 nan 0.000 0.511 42 W N -0.923 120.397 121.300 0.035 0.000 3.075 42 W HA 0.604 5.264 4.660 -0.000 0.000 0.334 42 W C -2.081 174.486 176.519 0.081 0.000 1.243 42 W CA -1.289 56.078 57.345 0.036 0.000 1.170 42 W CB 0.782 30.257 29.460 0.025 0.000 1.452 42 W HN -0.281 nan 8.180 nan 0.000 0.572 43 V N 2.921 122.881 119.914 0.076 0.000 2.380 43 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 43 V C -2.118 173.846 176.094 -0.217 0.000 1.011 43 V CA -1.518 60.695 62.300 -0.145 0.000 0.826 43 V CB 0.966 32.784 31.823 -0.010 0.000 1.040 43 V HN 0.227 nan 8.190 nan 0.000 0.441 44 P HA 0.254 nan 4.420 nan 0.000 0.271 44 P C -0.093 177.114 177.300 -0.155 0.000 1.218 44 P CA -0.233 62.557 63.100 -0.516 0.000 0.780 44 P CB 0.578 31.737 31.700 -0.901 0.000 0.901 45 R N 1.299 121.779 120.500 -0.035 0.000 2.438 45 R HA 0.375 4.714 4.340 -0.000 0.000 0.287 45 R C -0.644 175.668 176.300 0.020 0.000 1.077 45 R CA -0.335 55.778 56.100 0.020 0.000 1.034 45 R CB 0.346 30.671 30.300 0.042 0.000 0.993 45 R HN 0.263 nan 8.270 nan 0.000 0.459 46 V N 3.453 123.390 119.914 0.038 0.000 2.623 46 V HA 0.178 4.297 4.120 -0.000 0.000 0.304 46 V C -0.627 175.430 176.094 -0.061 0.000 1.054 46 V CA -0.950 61.347 62.300 -0.005 0.000 0.882 46 V CB 2.293 34.108 31.823 -0.012 0.000 1.002 46 V HN 0.638 nan 8.190 nan 0.000 0.424 47 D N 3.930 124.333 120.400 0.004 0.000 2.217 47 D HA 0.719 5.359 4.640 -0.000 0.000 0.248 47 D C -0.532 175.771 176.300 0.004 0.000 1.008 47 D CA -0.125 53.884 54.000 0.015 0.000 0.914 47 D CB 2.541 43.401 40.800 0.100 0.000 1.182 47 D HN 0.345 nan 8.370 nan 0.000 0.451 48 I N 0.856 121.401 120.570 -0.042 0.000 2.569 48 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 48 I C -0.307 175.833 176.117 0.037 0.000 1.088 48 I CA -0.823 60.440 61.300 -0.062 0.000 1.047 48 I CB 2.211 40.084 38.000 -0.213 0.000 1.237 48 I HN 0.143 nan 8.210 nan 0.000 0.421 49 K N 5.576 126.022 120.400 0.076 0.000 2.426 49 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 49 K C -1.298 175.301 176.600 -0.002 0.000 0.941 49 K CA -0.678 55.639 56.287 0.049 0.000 0.808 49 K CB 2.705 35.261 32.500 0.093 0.000 1.265 49 K HN 0.597 nan 8.250 nan 0.000 0.432 50 E N 3.244 123.378 120.200 -0.109 0.000 2.114 50 E HA 0.122 4.471 4.350 -0.000 0.000 0.266 50 E C -0.753 175.590 176.600 -0.429 0.000 0.896 50 E CA -0.589 55.547 56.400 -0.441 0.000 0.750 50 E CB 1.036 30.534 29.700 -0.337 0.000 1.121 50 E HN 0.530 nan 8.360 nan 0.000 0.413 51 E N 2.460 122.301 120.200 -0.599 0.000 2.602 51 E HA 0.074 4.424 4.350 -0.000 0.000 0.255 51 E C 1.171 177.527 176.600 -0.407 0.000 1.268 51 E CA -0.310 55.801 56.400 -0.481 0.000 1.007 51 E CB 1.185 30.456 29.700 -0.716 0.000 1.208 51 E HN 0.347 nan 8.360 nan 0.000 0.584 52 V N 0.962 120.737 119.914 -0.231 0.000 2.407 52 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 52 V C 1.504 177.510 176.094 -0.147 0.000 1.055 52 V CA 2.401 64.606 62.300 -0.157 0.000 1.049 52 V CB -0.642 31.137 31.823 -0.073 0.000 0.662 52 V HN 0.638 nan 8.190 nan 0.000 0.455 53 N N -0.584 118.068 118.700 -0.080 0.000 2.241 53 N HA 0.096 4.835 4.740 -0.000 0.000 0.238 53 N C -0.007 175.549 175.510 0.076 0.000 1.244 53 N CA -0.313 52.735 53.050 -0.002 0.000 0.880 53 N CB 0.541 39.066 38.487 0.063 0.000 1.179 53 N HN 0.693 nan 8.380 nan 0.000 0.513 54 H N -1.501 117.445 119.070 -0.206 0.000 2.950 54 H HA 0.329 4.885 4.556 -0.001 0.000 0.307 54 H C -1.933 173.197 175.328 -0.330 0.000 1.403 54 H CA -0.784 55.177 56.048 -0.144 0.000 1.145 54 H CB 0.382 30.122 29.762 -0.038 0.000 1.844 54 H HN -0.149 nan 8.280 nan 0.000 0.515 55 F N 0.108 120.038 119.950 -0.033 0.000 2.483 55 F HA 0.608 5.135 4.527 -0.001 0.000 0.329 55 F C 0.125 175.897 175.800 -0.047 0.000 1.064 55 F CA -0.880 57.054 58.000 -0.111 0.000 0.986 55 F CB 2.225 41.185 39.000 -0.067 0.000 1.218 55 F HN 0.292 nan 8.300 nan 0.000 0.484 56 V N 2.908 122.863 119.914 0.067 0.000 2.709 56 V HA 0.512 4.631 4.120 -0.000 0.000 0.308 56 V C -0.927 174.990 176.094 -0.294 0.000 1.062 56 V CA -0.778 61.435 62.300 -0.146 0.000 0.901 56 V CB 2.039 33.683 31.823 -0.299 0.000 1.003 56 V HN 0.450 nan 8.190 nan 0.000 0.425 57 L N 4.302 125.298 121.223 -0.378 0.000 2.346 57 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 57 L C -1.298 175.302 176.870 -0.450 0.000 1.006 57 L CA -0.297 54.347 54.840 -0.326 0.000 0.817 57 L CB 1.684 43.624 42.059 -0.198 0.000 1.272 57 L HN 0.520 nan 8.230 nan 0.000 0.421 58 Y N 1.685 121.957 120.300 -0.047 0.000 2.326 58 Y HA 0.744 5.293 4.550 -0.000 0.000 0.331 58 Y C 0.096 175.976 175.900 -0.034 0.000 0.962 58 Y CA -0.890 57.197 58.100 -0.022 0.000 1.167 58 Y CB 1.876 40.325 38.460 -0.018 0.000 1.148 58 Y HN 0.592 nan 8.280 nan 0.000 0.463 59 A N 2.521 125.402 122.820 0.101 0.000 2.318 59 A HA 0.549 4.868 4.320 -0.000 0.000 0.317 59 A C -1.073 176.528 177.584 0.028 0.000 1.159 59 A CA -0.870 51.189 52.037 0.036 0.000 0.799 59 A CB 0.512 19.516 19.000 0.008 0.000 1.194 59 A HN 0.627 nan 8.150 nan 0.000 0.479 60 D N 2.550 122.958 120.400 0.013 0.000 2.352 60 D HA 0.357 4.997 4.640 -0.000 0.000 0.245 60 D C -0.414 175.892 176.300 0.009 0.000 1.224 60 D CA 0.615 54.635 54.000 0.033 0.000 0.879 60 D CB 0.784 41.618 40.800 0.057 0.000 1.057 60 D HN 0.405 nan 8.370 nan 0.000 0.491 61 L N 5.043 126.281 121.223 0.024 0.000 2.678 61 L HA 0.238 4.578 4.340 -0.000 0.000 0.250 61 L C -2.248 174.695 176.870 0.121 0.000 1.455 61 L CA -1.523 53.334 54.840 0.030 0.000 0.823 61 L CB 1.348 43.353 42.059 -0.089 0.000 1.107 61 L HN 0.042 nan 8.230 nan 0.000 0.514 62 P HA 0.124 nan 4.420 nan 0.000 0.271 62 P C 0.838 178.194 177.300 0.095 0.000 1.216 62 P CA 0.707 63.866 63.100 0.099 0.000 0.776 62 P CB 1.336 33.082 31.700 0.075 0.000 0.881 63 G N 1.735 110.577 108.800 0.070 0.000 2.141 63 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 63 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 63 G C -0.180 174.773 174.900 0.088 0.000 0.982 63 G CA -0.146 44.986 45.100 0.052 0.000 0.662 63 G HN 0.509 nan 8.290 nan 0.000 0.527 64 I N 0.514 121.155 120.570 0.118 0.000 2.533 64 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 64 I C -0.843 175.345 176.117 0.119 0.000 1.056 64 I CA -1.131 60.260 61.300 0.152 0.000 1.057 64 I CB 1.870 40.019 38.000 0.248 0.000 1.240 64 I HN -0.165 nan 8.210 nan 0.000 0.423 65 D N 7.353 127.813 120.400 0.101 0.000 2.390 65 D HA 0.109 4.748 4.640 -0.000 0.000 0.249 65 D C -1.540 174.815 176.300 0.091 0.000 1.144 65 D CA -1.426 52.622 54.000 0.080 0.000 0.880 65 D CB 1.422 42.260 40.800 0.064 0.000 1.182 65 D HN 0.235 nan 8.370 nan 0.000 0.451 66 P HA -0.169 nan 4.420 nan 0.000 0.218 66 P C 1.277 178.620 177.300 0.072 0.000 1.146 66 P CA 1.227 64.375 63.100 0.079 0.000 0.813 66 P CB 0.162 31.899 31.700 0.061 0.000 0.778 67 S N -1.598 114.137 115.700 0.059 0.000 2.481 67 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 67 S C 1.666 176.297 174.600 0.051 0.000 0.996 67 S CA 0.691 58.919 58.200 0.048 0.000 0.942 67 S CB -0.806 62.415 63.200 0.036 0.000 0.768 67 S HN 0.114 nan 8.310 nan 0.000 0.520 68 Q N 0.526 120.369 119.800 0.071 0.000 2.403 68 Q HA 0.390 4.729 4.340 -0.000 0.000 0.203 68 Q C 0.020 176.072 176.000 0.086 0.000 0.932 68 Q CA 0.169 56.015 55.803 0.071 0.000 0.945 68 Q CB 0.007 28.802 28.738 0.094 0.000 1.045 68 Q HN 0.647 nan 8.270 nan 0.000 0.511 69 I N 1.329 121.965 120.570 0.111 0.000 2.336 69 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 69 I C 0.265 176.422 176.117 0.066 0.000 0.991 69 I CA -0.492 60.896 61.300 0.146 0.000 1.227 69 I CB 1.329 39.454 38.000 0.208 0.000 1.366 69 I HN -0.089 nan 8.210 nan 0.000 0.466 70 E N 6.280 126.488 120.200 0.013 0.000 2.156 70 E HA 0.494 4.844 4.350 -0.000 0.000 0.279 70 E C -1.559 175.044 176.600 0.005 0.000 0.965 70 E CA -0.580 55.810 56.400 -0.017 0.000 0.789 70 E CB 1.537 31.188 29.700 -0.081 0.000 1.098 70 E HN 0.360 nan 8.360 nan 0.000 0.397 71 V N 5.841 125.766 119.914 0.018 0.000 2.444 71 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 71 V C -0.417 175.685 176.094 0.014 0.000 1.022 71 V CA -0.497 61.822 62.300 0.032 0.000 0.850 71 V CB 1.298 33.147 31.823 0.043 0.000 0.992 71 V HN 0.789 nan 8.190 nan 0.000 0.426 72 Q N 4.622 124.430 119.800 0.013 0.000 2.590 72 Q HA 0.781 5.120 4.340 -0.000 0.000 0.295 72 Q C -1.744 174.262 176.000 0.010 0.000 0.973 72 Q CA -1.066 54.740 55.803 0.005 0.000 0.768 72 Q CB 2.900 31.633 28.738 -0.008 0.000 1.479 72 Q HN 0.548 nan 8.270 nan 0.000 0.419 73 M N 1.393 120.994 119.600 0.001 0.000 2.393 73 M HA 0.445 4.924 4.480 -0.000 0.000 0.316 73 M C -1.791 174.505 176.300 -0.006 0.000 1.087 73 M CA -0.587 54.710 55.300 -0.004 0.000 0.937 73 M CB 2.158 34.748 32.600 -0.015 0.000 1.668 73 M HN 0.763 nan 8.290 nan 0.000 0.438 74 D N 3.344 123.740 120.400 -0.007 0.000 2.788 74 D HA 0.270 4.910 4.640 -0.000 0.000 0.247 74 D C -0.764 175.528 176.300 -0.013 0.000 1.236 74 D CA -0.087 53.908 54.000 -0.008 0.000 0.898 74 D CB 1.029 41.827 40.800 -0.005 0.000 1.401 74 D HN 0.364 nan 8.370 nan 0.000 0.549 75 K N 3.074 123.466 120.400 -0.014 0.000 3.177 75 K HA -0.170 4.150 4.320 -0.000 0.000 0.266 75 K C 0.923 177.510 176.600 -0.022 0.000 0.937 75 K CA 1.130 57.408 56.287 -0.016 0.000 0.702 75 K CB -1.735 30.756 32.500 -0.014 0.000 1.365 75 K HN 1.048 nan 8.250 nan 0.000 0.466 76 G N -0.933 107.851 108.800 -0.027 0.000 2.225 76 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.254 76 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.254 76 G C 0.151 175.025 174.900 -0.043 0.000 0.988 76 G CA 0.182 45.258 45.100 -0.040 0.000 0.625 76 G HN 0.303 nan 8.290 nan 0.000 0.527 77 I N 1.978 122.530 120.570 -0.030 0.000 2.325 77 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 77 I C 0.423 176.536 176.117 -0.007 0.000 1.019 77 I CA -1.137 60.147 61.300 -0.026 0.000 1.302 77 I CB 1.220 39.198 38.000 -0.037 0.000 1.401 77 I HN 0.076 nan 8.210 nan 0.000 0.485 78 L N 7.888 129.123 121.223 0.020 0.000 2.265 78 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 78 L C 0.062 176.981 176.870 0.082 0.000 1.058 78 L CA 0.138 55.013 54.840 0.057 0.000 0.809 78 L CB 1.072 43.186 42.059 0.092 0.000 1.179 78 L HN 0.759 nan 8.230 nan 0.000 0.429 79 S N 5.771 121.516 115.700 0.075 0.000 2.503 79 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 79 S C -0.458 174.207 174.600 0.109 0.000 1.087 79 S CA -0.810 57.452 58.200 0.104 0.000 1.042 79 S CB 2.095 65.388 63.200 0.155 0.000 1.043 79 S HN 0.518 nan 8.310 nan 0.000 0.489 80 I N 2.059 122.722 120.570 0.155 0.000 2.439 80 I HA 0.573 4.743 4.170 -0.000 0.000 0.285 80 I C -0.112 176.111 176.117 0.176 0.000 1.021 80 I CA -0.505 60.903 61.300 0.180 0.000 1.091 80 I CB 1.774 39.925 38.000 0.252 0.000 1.242 80 I HN 0.684 nan 8.210 nan 0.000 0.439 81 R N 4.206 124.689 120.500 -0.028 0.000 2.771 81 R HA 0.896 5.235 4.340 -0.000 0.000 0.274 81 R C -0.794 175.073 176.300 -0.723 0.000 0.987 81 R CA -0.477 55.346 56.100 -0.462 0.000 0.908 81 R CB 2.595 32.571 30.300 -0.539 0.000 1.213 81 R HN 0.820 nan 8.270 nan 0.000 0.468 82 G N 1.120 109.049 108.800 -1.452 0.000 2.325 82 G HA2 0.179 4.138 3.960 -0.000 0.000 0.295 82 G HA3 0.179 4.138 3.960 -0.000 0.000 0.295 82 G C -1.865 172.502 174.900 -0.888 0.000 1.274 82 G CA -0.658 43.885 45.100 -0.929 0.000 0.857 82 G HN 0.523 nan 8.290 nan 0.000 0.499 83 E N -0.188 119.929 120.200 -0.139 0.000 2.260 83 E HA 0.504 4.853 4.350 -0.000 0.000 0.266 83 E C -0.562 176.276 176.600 0.395 0.000 0.887 83 E CA -0.726 55.755 56.400 0.135 0.000 0.777 83 E CB 1.763 31.501 29.700 0.064 0.000 1.205 83 E HN 0.587 nan 8.360 nan 0.000 0.414 84 R N 3.894 124.768 120.500 0.623 0.000 2.312 84 R HA 0.303 4.643 4.340 -0.000 0.000 0.311 84 R C -0.593 175.890 176.300 0.305 0.000 1.004 84 R CA -0.642 55.741 56.100 0.471 0.000 0.902 84 R CB 0.745 31.362 30.300 0.529 0.000 1.073 84 R HN 0.290 nan 8.270 nan 0.000 0.457 85 K N 1.511 122.006 120.400 0.157 0.000 2.095 85 K HA 0.300 4.620 4.320 -0.000 0.000 0.252 85 K C -0.591 175.898 176.600 -0.185 0.000 0.977 85 K CA -0.473 55.838 56.287 0.039 0.000 0.900 85 K CB 1.884 34.396 32.500 0.020 0.000 1.060 85 K HN 0.575 nan 8.250 nan 0.000 0.449 86 S N 0.296 115.689 115.700 -0.511 0.000 2.549 86 S HA 0.222 4.692 4.470 -0.000 0.000 0.280 86 S C 0.213 174.521 174.600 -0.486 0.000 1.109 86 S CA -0.549 57.251 58.200 -0.666 0.000 0.905 86 S CB 1.166 63.507 63.200 -1.432 0.000 1.081 86 S HN 0.480 nan 8.310 nan 0.000 0.477 87 E N 1.407 121.441 120.200 -0.277 0.000 2.267 87 E HA -0.093 4.256 4.350 -0.000 0.000 0.197 87 E C 1.804 178.278 176.600 -0.209 0.000 0.998 87 E CA 1.519 57.859 56.400 -0.100 0.000 0.830 87 E CB -0.081 29.675 29.700 0.093 0.000 0.751 87 E HN 0.663 nan 8.360 nan 0.000 0.491 88 S N -0.321 114.991 115.700 -0.647 0.000 2.603 88 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 88 S C 1.738 175.941 174.600 -0.661 0.000 0.972 88 S CA 0.699 58.136 58.200 -1.272 0.000 0.935 88 S CB -0.246 62.200 63.200 -1.257 0.000 0.769 88 S HN 0.248 nan 8.310 nan 0.000 0.536 89 S N -0.004 115.451 115.700 -0.407 0.000 2.528 89 S HA 0.132 4.602 4.470 -0.000 0.000 0.219 89 S C 0.537 175.094 174.600 -0.072 0.000 0.985 89 S CA -0.193 57.913 58.200 -0.156 0.000 0.914 89 S CB -0.394 62.763 63.200 -0.072 0.000 0.776 89 S HN 0.379 nan 8.310 nan 0.000 0.526 90 T N 2.990 117.513 114.554 -0.050 0.000 2.771 90 T HA 0.400 4.750 4.350 -0.000 0.000 0.281 90 T C -0.533 174.252 174.700 0.141 0.000 0.982 90 T CA -0.425 61.700 62.100 0.042 0.000 0.978 90 T CB 0.945 69.838 68.868 0.041 0.000 0.930 90 T HN 0.414 nan 8.240 nan 0.000 0.447 91 E N 1.361 121.629 120.200 0.113 0.000 2.269 91 E HA -0.214 4.136 4.350 -0.000 0.000 0.223 91 E C 0.905 177.667 176.600 0.270 0.000 1.244 91 E CA 0.388 56.877 56.400 0.149 0.000 0.713 91 E CB -1.540 28.233 29.700 0.122 0.000 1.178 91 E HN 0.689 nan 8.360 nan 0.000 0.370 92 T N 0.582 115.244 114.554 0.180 0.000 2.737 92 T HA -0.253 4.096 4.350 -0.000 0.000 0.269 92 T C 1.668 176.523 174.700 0.258 0.000 1.040 92 T CA 1.675 63.874 62.100 0.165 0.000 1.142 92 T CB -0.146 68.727 68.868 0.009 0.000 0.861 92 T HN 0.546 nan 8.240 nan 0.000 0.456 93 E N 1.854 122.150 120.200 0.160 0.000 2.338 93 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 93 E C 1.789 178.459 176.600 0.118 0.000 1.007 93 E CA 0.886 57.357 56.400 0.117 0.000 0.849 93 E CB -0.370 29.370 29.700 0.067 0.000 0.774 93 E HN 0.444 nan 8.360 nan 0.000 0.506 94 R N -0.257 120.322 120.500 0.133 0.000 2.307 94 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 94 R C -0.068 176.174 176.300 -0.097 0.000 1.000 94 R CA -0.037 56.059 56.100 -0.006 0.000 1.023 94 R CB -0.070 30.183 30.300 -0.078 0.000 0.908 94 R HN 0.050 nan 8.270 nan 0.000 0.473 95 F N 0.343 120.286 119.950 -0.011 0.000 2.410 95 F HA 0.028 4.555 4.527 -0.000 0.000 0.348 95 F C 1.647 177.443 175.800 -0.007 0.000 1.106 95 F CA -0.311 57.682 58.000 -0.012 0.000 1.163 95 F CB 1.532 40.523 39.000 -0.014 0.000 1.129 95 F HN -0.081 nan 8.300 nan 0.000 0.516 96 S N 2.676 118.435 115.700 0.098 0.000 2.503 96 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 96 S C 0.390 175.046 174.600 0.094 0.000 0.999 96 S CA -0.299 57.944 58.200 0.070 0.000 0.914 96 S CB -0.072 63.139 63.200 0.018 0.000 0.782 96 S HN 0.718 nan 8.310 nan 0.000 0.520 97 R N -0.246 120.345 120.500 0.151 0.000 2.604 97 R HA 0.666 5.006 4.340 -0.000 0.000 0.270 97 R C -2.121 174.281 176.300 0.170 0.000 1.052 97 R CA -0.867 55.306 56.100 0.123 0.000 0.902 97 R CB 0.850 31.195 30.300 0.076 0.000 1.233 97 R HN 0.220 nan 8.270 nan 0.000 0.455 98 I N 3.001 123.622 120.570 0.083 0.000 2.517 98 I HA 0.234 4.403 4.170 -0.000 0.000 0.280 98 I C 0.002 176.125 176.117 0.010 0.000 1.061 98 I CA -0.357 60.953 61.300 0.017 0.000 1.091 98 I CB 2.152 40.108 38.000 -0.073 0.000 1.205 98 I HN 0.854 nan 8.210 nan 0.000 0.459 99 E N 3.985 124.191 120.200 0.011 0.000 2.434 99 E HA 0.214 4.564 4.350 -0.000 0.000 0.207 99 E C 0.176 176.769 176.600 -0.011 0.000 0.929 99 E CA -0.143 56.261 56.400 0.007 0.000 1.001 99 E CB 0.714 30.424 29.700 0.016 0.000 1.016 99 E HN 0.463 nan 8.360 nan 0.000 0.502 100 R N 1.834 122.316 120.500 -0.031 0.000 2.340 100 R HA 0.328 4.668 4.340 -0.000 0.000 0.300 100 R C -0.015 176.238 176.300 -0.078 0.000 1.069 100 R CA -0.126 55.931 56.100 -0.071 0.000 0.984 100 R CB 0.988 31.227 30.300 -0.101 0.000 1.003 100 R HN -0.081 nan 8.270 nan 0.000 0.459 101 R N 2.063 122.438 120.500 -0.207 0.000 2.528 101 R HA 0.327 4.667 4.340 -0.000 0.000 0.271 101 R C -0.620 175.200 176.300 -0.800 0.000 1.056 101 R CA -0.270 55.617 56.100 -0.355 0.000 1.117 101 R CB 0.784 30.936 30.300 -0.248 0.000 1.085 101 R HN 0.599 nan 8.270 nan 0.000 0.530 102 Y N -2.238 117.478 120.300 -0.973 0.000 2.953 102 Y HA 0.664 5.214 4.550 -0.000 0.000 0.321 102 Y C -0.032 175.612 175.900 -0.426 0.000 1.514 102 Y CA -0.693 56.769 58.100 -1.063 0.000 1.091 102 Y CB 0.234 38.398 38.460 -0.494 0.000 1.700 102 Y HN 0.837 nan 8.280 nan 0.000 0.436 103 G N 0.637 109.491 108.800 0.090 0.000 2.526 103 G HA2 0.295 4.255 3.960 -0.000 0.000 0.250 103 G HA3 0.295 4.255 3.960 -0.000 0.000 0.250 103 G C -0.649 174.579 174.900 0.547 0.000 1.289 103 G CA -0.471 44.746 45.100 0.196 0.000 0.947 103 G HN 1.731 nan 8.290 nan 0.000 0.517 104 S N -0.411 115.481 115.700 0.320 0.000 2.580 104 S HA 0.768 5.238 4.470 -0.000 0.000 0.274 104 S C -0.123 174.638 174.600 0.268 0.000 1.329 104 S CA 0.672 58.986 58.200 0.188 0.000 1.036 104 S CB 0.861 64.083 63.200 0.037 0.000 0.919 104 S HN 1.935 nan 8.310 nan 0.000 0.515 105 F N -1.454 118.506 119.950 0.017 0.000 2.613 105 F HA 0.688 5.215 4.527 -0.000 0.000 0.314 105 F C -0.540 175.228 175.800 -0.053 0.000 1.075 105 F CA -1.138 56.749 58.000 -0.189 0.000 0.945 105 F CB 1.501 40.131 39.000 -0.618 0.000 1.310 105 F HN 0.851 nan 8.300 nan 0.000 0.467 106 H N 1.590 120.628 119.070 -0.054 0.000 3.093 106 H HA 0.378 4.934 4.556 -0.001 0.000 0.311 106 H C -1.208 174.056 175.328 -0.106 0.000 1.294 106 H CA -0.931 55.053 56.048 -0.107 0.000 1.628 106 H CB 0.534 30.213 29.762 -0.138 0.000 1.874 106 H HN 0.586 nan 8.280 nan 0.000 0.574 107 R N 3.247 123.829 120.500 0.137 0.000 2.349 107 R HA 0.468 4.808 4.340 -0.000 0.000 0.299 107 R C -0.251 175.835 176.300 -0.357 0.000 1.027 107 R CA -0.550 55.438 56.100 -0.187 0.000 0.958 107 R CB 1.405 31.683 30.300 -0.037 0.000 1.047 107 R HN 0.646 nan 8.270 nan 0.000 0.468 108 R N 1.878 121.897 120.500 -0.801 0.000 2.686 108 R HA 0.537 4.877 4.340 -0.000 0.000 0.283 108 R C -1.062 174.578 176.300 -1.100 0.000 0.978 108 R CA -0.607 55.095 56.100 -0.664 0.000 0.897 108 R CB 1.683 31.712 30.300 -0.452 0.000 1.192 108 R HN 0.330 nan 8.270 nan 0.000 0.457 109 F N 0.322 120.242 119.950 -0.050 0.000 2.569 109 F HA 0.473 5.000 4.527 -0.001 0.000 0.312 109 F C -0.108 175.646 175.800 -0.076 0.000 1.109 109 F CA -0.975 56.989 58.000 -0.060 0.000 0.919 109 F CB 2.183 41.147 39.000 -0.060 0.000 1.211 109 F HN 0.532 nan 8.300 nan 0.000 0.446 110 A N 4.933 127.811 122.820 0.096 0.000 2.621 110 A HA 0.660 4.980 4.320 -0.000 0.000 0.329 110 A C -0.431 177.148 177.584 -0.009 0.000 1.458 110 A CA -0.353 51.693 52.037 0.014 0.000 1.052 110 A CB -0.411 18.590 19.000 0.001 0.000 1.142 110 A HN 0.775 nan 8.150 nan 0.000 0.523 111 L N 2.250 123.428 121.223 -0.075 0.000 2.456 111 L HA 0.344 4.683 4.340 -0.000 0.000 0.257 111 L C -1.874 174.893 176.870 -0.173 0.000 1.162 111 L CA -1.989 52.728 54.840 -0.206 0.000 0.808 111 L CB 0.607 42.406 42.059 -0.433 0.000 1.136 111 L HN 0.379 nan 8.230 nan 0.000 0.466 112 P HA 0.037 nan 4.420 nan 0.000 0.270 112 P C -0.371 176.907 177.300 -0.036 0.000 1.223 112 P CA -0.260 62.826 63.100 -0.023 0.000 0.785 112 P CB 0.460 32.249 31.700 0.149 0.000 0.923 113 D N -0.375 120.033 120.400 0.013 0.000 2.309 113 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 113 D C 1.641 177.971 176.300 0.049 0.000 0.968 113 D CA 1.220 55.229 54.000 0.015 0.000 0.882 113 D CB -0.438 40.376 40.800 0.024 0.000 0.918 113 D HN 0.362 nan 8.370 nan 0.000 0.503 114 S N -0.117 115.650 115.700 0.111 0.000 2.474 114 S HA 0.053 4.523 4.470 -0.000 0.000 0.235 114 S C 1.239 175.981 174.600 0.236 0.000 0.997 114 S CA 0.179 58.484 58.200 0.175 0.000 0.949 114 S CB -0.187 63.149 63.200 0.227 0.000 0.766 114 S HN 0.210 nan 8.310 nan 0.000 0.517 115 A N 2.260 125.166 122.820 0.142 0.000 2.492 115 A HA 0.320 4.640 4.320 -0.000 0.000 0.254 115 A C 0.055 177.671 177.584 0.053 0.000 1.091 115 A CA -0.236 51.834 52.037 0.056 0.000 0.768 115 A CB -0.067 18.701 19.000 -0.386 0.000 1.028 115 A HN 0.334 nan 8.150 nan 0.000 0.498 116 D N 2.995 123.454 120.400 0.099 0.000 2.365 116 D HA 0.411 5.051 4.640 -0.000 0.000 0.237 116 D C 1.037 177.357 176.300 0.034 0.000 1.190 116 D CA 0.399 54.434 54.000 0.059 0.000 0.867 116 D CB 1.066 41.909 40.800 0.071 0.000 1.050 116 D HN 0.470 nan 8.370 nan 0.000 0.491 117 A N 3.893 126.720 122.820 0.013 0.000 2.172 117 A HA -0.099 4.220 4.320 -0.000 0.000 0.216 117 A C 1.284 178.874 177.584 0.009 0.000 1.154 117 A CA 0.741 52.780 52.037 0.003 0.000 0.701 117 A CB 0.092 19.089 19.000 -0.005 0.000 0.789 117 A HN 0.520 nan 8.150 nan 0.000 0.465 118 D N -0.910 119.499 120.400 0.015 0.000 2.340 118 D HA 0.129 4.769 4.640 -0.000 0.000 0.217 118 D C 1.293 177.604 176.300 0.017 0.000 1.081 118 D CA 0.827 54.835 54.000 0.014 0.000 0.842 118 D CB 0.355 41.162 40.800 0.013 0.000 0.934 118 D HN 0.425 nan 8.370 nan 0.000 0.511 119 G N 0.255 109.070 108.800 0.025 0.000 3.324 119 G HA2 0.203 4.163 3.960 -0.000 0.000 0.251 119 G HA3 0.203 4.163 3.960 -0.000 0.000 0.251 119 G C 0.636 175.552 174.900 0.027 0.000 1.072 119 G CA -0.249 44.868 45.100 0.028 0.000 0.787 119 G HN 0.109 nan 8.290 nan 0.000 0.537 120 I N 2.589 123.172 120.570 0.022 0.000 2.588 120 I HA 0.249 4.418 4.170 -0.000 0.000 0.283 120 I C 0.709 176.835 176.117 0.014 0.000 1.119 120 I CA 0.133 61.445 61.300 0.021 0.000 1.419 120 I CB 1.261 39.270 38.000 0.015 0.000 1.394 120 I HN 0.076 nan 8.210 nan 0.000 0.562 121 T N 2.624 117.185 114.554 0.011 0.000 2.924 121 T HA 0.862 5.212 4.350 -0.000 0.000 0.291 121 T C -0.668 174.035 174.700 0.006 0.000 1.045 121 T CA -0.937 61.167 62.100 0.007 0.000 1.015 121 T CB 2.147 71.015 68.868 0.000 0.000 1.103 121 T HN 0.733 nan 8.240 nan 0.000 0.496 122 A N 0.637 123.463 122.820 0.010 0.000 2.427 122 A HA 0.931 5.250 4.320 -0.000 0.000 0.298 122 A C -0.669 176.927 177.584 0.020 0.000 1.036 122 A CA -0.677 51.368 52.037 0.014 0.000 0.701 122 A CB 1.230 20.244 19.000 0.024 0.000 1.250 122 A HN 1.741 nan 8.150 nan 0.000 0.412 123 A N 1.035 123.868 122.820 0.022 0.000 2.549 123 A HA 0.896 5.215 4.320 -0.000 0.000 0.297 123 A C -0.123 177.485 177.584 0.039 0.000 1.061 123 A CA 0.000 52.055 52.037 0.029 0.000 0.690 123 A CB 1.493 20.507 19.000 0.024 0.000 1.287 123 A HN 2.112 nan 8.150 nan 0.000 0.402 124 G N 0.085 108.911 108.800 0.044 0.000 2.453 124 G HA2 0.670 4.630 3.960 -0.000 0.000 0.323 124 G HA3 0.670 4.630 3.960 -0.000 0.000 0.323 124 G C -0.709 174.221 174.900 0.050 0.000 1.198 124 G CA -0.675 44.457 45.100 0.053 0.000 0.959 124 G HN 0.852 nan 8.290 nan 0.000 0.482 125 R N 0.484 121.017 120.500 0.054 0.000 2.548 125 R HA 0.306 4.646 4.340 -0.000 0.000 0.280 125 R C -0.028 176.300 176.300 0.046 0.000 1.061 125 R CA -0.611 55.517 56.100 0.046 0.000 0.915 125 R CB 0.661 30.989 30.300 0.046 0.000 1.210 125 R HN 0.768 nan 8.270 nan 0.000 0.442 126 N N 2.520 121.244 118.700 0.040 0.000 2.721 126 N HA -0.244 4.495 4.740 -0.000 0.000 0.249 126 N C 0.466 176.002 175.510 0.045 0.000 1.072 126 N CA 0.924 53.997 53.050 0.038 0.000 0.710 126 N CB -0.643 37.863 38.487 0.031 0.000 0.993 126 N HN 1.053 nan 8.380 nan 0.000 0.547 127 G N -2.433 106.398 108.800 0.052 0.000 2.179 127 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 127 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 127 G C 0.053 174.990 174.900 0.062 0.000 0.977 127 G CA 0.282 45.418 45.100 0.060 0.000 0.641 127 G HN 0.427 nan 8.290 nan 0.000 0.533 128 V N 1.208 121.160 119.914 0.064 0.000 2.394 128 V HA 0.662 4.781 4.120 -0.000 0.000 0.282 128 V C 0.323 176.466 176.094 0.081 0.000 1.031 128 V CA -0.800 61.547 62.300 0.077 0.000 0.881 128 V CB 1.625 33.504 31.823 0.092 0.000 0.982 128 V HN 0.396 nan 8.190 nan 0.000 0.451 129 L N 4.898 126.164 121.223 0.072 0.000 2.276 129 L HA 0.514 4.853 4.340 -0.000 0.000 0.286 129 L C 0.024 176.926 176.870 0.052 0.000 1.061 129 L CA 0.368 55.245 54.840 0.061 0.000 0.807 129 L CB 1.168 43.259 42.059 0.054 0.000 1.177 129 L HN 0.796 nan 8.230 nan 0.000 0.429 130 E N 5.440 125.659 120.200 0.032 0.000 2.129 130 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 130 E C -1.340 175.218 176.600 -0.070 0.000 0.900 130 E CA -0.485 55.889 56.400 -0.043 0.000 0.755 130 E CB 0.972 30.686 29.700 0.022 0.000 1.117 130 E HN 0.647 nan 8.360 nan 0.000 0.410 131 I N 4.853 125.347 120.570 -0.127 0.000 2.362 131 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 131 I C -0.126 175.946 176.117 -0.076 0.000 0.994 131 I CA -0.618 60.641 61.300 -0.068 0.000 1.158 131 I CB 1.411 39.385 38.000 -0.042 0.000 1.315 131 I HN 0.378 nan 8.210 nan 0.000 0.451 132 R N 7.071 127.559 120.500 -0.021 0.000 2.562 132 R HA 0.777 5.117 4.340 -0.000 0.000 0.298 132 R C -1.142 175.201 176.300 0.071 0.000 0.961 132 R CA -0.718 55.402 56.100 0.033 0.000 0.881 132 R CB 2.372 32.672 30.300 0.001 0.000 1.159 132 R HN 0.527 nan 8.270 nan 0.000 0.450 133 I N 3.780 124.445 120.570 0.160 0.000 2.534 133 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 133 I C -2.376 173.896 176.117 0.257 0.000 1.094 133 I CA -2.508 58.891 61.300 0.164 0.000 1.055 133 I CB 2.536 40.624 38.000 0.145 0.000 1.225 133 I HN 0.316 nan 8.210 nan 0.000 0.435 134 P HA 0.166 nan 4.420 nan 0.000 0.272 134 P C -0.906 176.521 177.300 0.211 0.000 1.223 134 P CA -0.319 62.887 63.100 0.176 0.000 0.784 134 P CB 0.857 32.612 31.700 0.091 0.000 0.923 135 K N 2.014 122.517 120.400 0.171 0.000 2.185 135 K HA 0.259 4.578 4.320 -0.000 0.000 0.271 135 K C 1.003 177.666 176.600 0.106 0.000 1.013 135 K CA -0.444 55.944 56.287 0.168 0.000 0.943 135 K CB 0.770 33.318 32.500 0.080 0.000 0.998 135 K HN 0.367 nan 8.250 nan 0.000 0.468 136 R N 0.000 120.561 120.500 0.102 0.000 2.786 136 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 136 R CA 0.000 56.139 56.100 0.064 0.000 0.921 136 R CB 0.000 30.334 30.300 0.058 0.000 0.687 136 R HN 0.000 nan 8.270 nan 0.000 0.535