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 1v76_1_B DATA FIRST_RESID 37 DATA SEQUENCE RVTRRNIIWH ELIGLRVRIV GSTHPAFVGI EGYVIDETRN MLVIAGDRIW DATA SEQUENCE KVPKDVSIFE FEADDGTKIK IPGERLVGRP EMRLKKRWKK W 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 37 R HA 0.000 nan 4.340 nan 0.000 0.208 37 R C 0.000 176.242 176.300 -0.096 0.000 0.893 37 R CA 0.000 56.108 56.100 0.013 0.000 0.921 37 R CB 0.000 30.315 30.300 0.025 0.000 0.687 38 V N 2.331 122.070 119.914 -0.292 0.000 2.509 38 V HA 0.606 4.726 4.120 0.001 0.000 0.284 38 V C 0.619 176.555 176.094 -0.263 0.000 1.047 38 V CA -0.289 61.711 62.300 -0.500 0.000 0.952 38 V CB 1.582 32.986 31.823 -0.699 0.000 0.988 38 V HN 0.938 nan 8.190 nan 0.000 0.469 39 T N 1.433 115.842 114.554 -0.243 0.000 2.865 39 T HA 0.483 4.834 4.350 0.001 0.000 0.294 39 T C 0.588 175.205 174.700 -0.139 0.000 1.119 39 T CA -0.777 61.241 62.100 -0.137 0.000 1.007 39 T CB 1.970 70.795 68.868 -0.071 0.000 1.225 39 T HN 0.388 nan 8.240 nan 0.000 0.515 40 R N 0.725 121.181 120.500 -0.074 0.000 2.120 40 R HA -0.022 4.318 4.340 0.001 0.000 0.234 40 R C 2.400 178.667 176.300 -0.055 0.000 1.123 40 R CA 2.025 58.094 56.100 -0.051 0.000 0.975 40 R CB -0.573 29.720 30.300 -0.012 0.000 0.866 40 R HN 0.801 nan 8.270 nan 0.000 0.446 41 R N -0.266 120.210 120.500 -0.041 0.000 2.075 41 R HA 0.012 4.353 4.340 0.001 0.000 0.226 41 R C 1.278 177.551 176.300 -0.046 0.000 1.114 41 R CA 1.458 57.556 56.100 -0.004 0.000 0.972 41 R CB -0.715 29.613 30.300 0.046 0.000 0.869 41 R HN 0.360 nan 8.270 nan 0.000 0.437 42 N N 1.280 119.880 118.700 -0.165 0.000 2.353 42 N HA -0.052 4.688 4.740 0.001 0.000 0.185 42 N C 1.526 176.520 175.510 -0.860 0.000 1.098 42 N CA 0.287 53.033 53.050 -0.507 0.000 0.872 42 N CB -0.149 38.068 38.487 -0.451 0.000 0.970 42 N HN 0.348 nan 8.380 nan 0.000 0.467 43 I N 0.284 120.561 120.570 -0.489 0.000 2.567 43 I HA -0.162 4.009 4.170 0.001 0.000 0.257 43 I C 1.091 176.992 176.117 -0.361 0.000 1.184 43 I CA 0.744 61.768 61.300 -0.459 0.000 1.451 43 I CB 0.001 37.768 38.000 -0.388 0.000 1.089 43 I HN 0.002 nan 8.210 nan 0.000 0.441 44 I N 1.111 121.523 120.570 -0.264 0.000 2.335 44 I HA -0.253 3.918 4.170 0.001 0.000 0.251 44 I C 2.062 178.186 176.117 0.013 0.000 1.129 44 I CA 1.656 62.910 61.300 -0.076 0.000 1.402 44 I CB -1.444 36.583 38.000 0.045 0.000 1.069 44 I HN 0.635 nan 8.210 nan 0.000 0.424 45 W N -0.645 120.679 121.300 0.039 0.000 2.865 45 W HA 0.231 4.892 4.660 0.001 0.000 0.300 45 W C 0.849 177.387 176.519 0.031 0.000 1.096 45 W CA -0.535 56.832 57.345 0.037 0.000 1.524 45 W CB -0.926 28.566 29.460 0.054 0.000 0.991 45 W HN 0.037 nan 8.180 nan 0.000 0.571 46 H N 3.138 121.881 119.070 -0.544 0.000 2.771 46 H HA 0.094 4.650 4.556 0.001 0.000 0.364 46 H C -0.037 175.185 175.328 -0.178 0.000 1.133 46 H CA 0.510 56.295 56.048 -0.437 0.000 1.423 46 H CB 1.066 30.396 29.762 -0.720 0.000 1.425 46 H HN -0.241 nan 8.280 nan 0.000 0.606 47 E N 3.065 123.261 120.200 -0.007 0.000 2.413 47 E HA 0.020 4.370 4.350 0.001 0.000 0.263 47 E C 0.357 177.024 176.600 0.113 0.000 1.015 47 E CA 0.292 56.733 56.400 0.068 0.000 0.916 47 E CB 0.453 30.167 29.700 0.025 0.000 0.947 47 E HN 0.529 nan 8.360 nan 0.000 0.440 48 L N 1.668 122.889 121.223 -0.003 0.000 2.500 48 L HA 0.276 4.616 4.340 0.001 0.000 0.219 48 L C 0.665 177.559 176.870 0.039 0.000 1.057 48 L CA -0.194 54.607 54.840 -0.065 0.000 0.854 48 L CB 0.013 41.990 42.059 -0.136 0.000 1.078 48 L HN 0.483 nan 8.230 nan 0.000 0.480 49 I N 1.260 121.861 120.570 0.051 0.000 2.826 49 I HA -0.047 4.123 4.170 0.001 0.000 0.295 49 I C 1.427 177.600 176.117 0.093 0.000 1.213 49 I CA 1.321 62.664 61.300 0.071 0.000 1.436 49 I CB 0.304 38.336 38.000 0.053 0.000 1.348 49 I HN 0.423 nan 8.210 nan 0.000 0.570 50 G N 5.091 113.966 108.800 0.125 0.000 2.234 50 G HA2 -0.227 3.733 3.960 0.001 0.000 0.235 50 G HA3 -0.227 3.733 3.960 0.001 0.000 0.235 50 G C 0.166 175.212 174.900 0.243 0.000 0.997 50 G CA -0.473 44.714 45.100 0.145 0.000 0.623 50 G HN 0.446 nan 8.290 nan 0.000 0.514 51 L N 0.578 121.925 121.223 0.206 0.000 2.418 51 L HA 0.573 4.914 4.340 0.001 0.000 0.265 51 L C 1.134 178.091 176.870 0.145 0.000 1.143 51 L CA -0.878 54.078 54.840 0.192 0.000 0.809 51 L CB 0.997 43.156 42.059 0.167 0.000 1.124 51 L HN 0.237 nan 8.230 nan 0.000 0.456 52 R N 1.079 121.553 120.500 -0.043 0.000 2.349 52 R HA 0.610 4.951 4.340 0.001 0.000 0.299 52 R C -1.173 174.989 176.300 -0.230 0.000 1.027 52 R CA -0.339 55.509 56.100 -0.419 0.000 0.958 52 R CB 1.560 31.506 30.300 -0.590 0.000 1.047 52 R HN 0.443 nan 8.270 nan 0.000 0.468 53 V N 3.842 123.576 119.914 -0.300 0.000 3.078 53 V HA 0.630 4.750 4.120 0.001 0.000 0.311 53 V C -1.463 174.460 176.094 -0.285 0.000 1.138 53 V CA -0.890 61.180 62.300 -0.384 0.000 1.007 53 V CB 2.218 33.689 31.823 -0.588 0.000 1.045 53 V HN 0.880 nan 8.190 nan 0.000 0.432 54 R N 3.701 124.042 120.500 -0.265 0.000 2.574 54 R HA 0.622 4.962 4.340 0.001 0.000 0.288 54 R C -1.794 174.426 176.300 -0.133 0.000 1.004 54 R CA -0.662 55.334 56.100 -0.173 0.000 0.895 54 R CB 1.669 31.880 30.300 -0.149 0.000 1.191 54 R HN 0.652 nan 8.270 nan 0.000 0.444 55 I N 5.814 126.313 120.570 -0.118 0.000 2.308 55 I HA 0.036 4.207 4.170 0.001 0.000 0.293 55 I C 1.122 177.138 176.117 -0.168 0.000 1.078 55 I CA 0.112 61.325 61.300 -0.145 0.000 1.292 55 I CB 1.574 39.467 38.000 -0.178 0.000 1.423 55 I HN 0.553 nan 8.210 nan 0.000 0.493 56 V N 3.234 123.048 119.914 -0.166 0.000 3.621 56 V HA 0.706 4.827 4.120 0.001 0.000 0.285 56 V C 0.689 176.694 176.094 -0.148 0.000 1.346 56 V CA 0.414 62.631 62.300 -0.138 0.000 1.104 56 V CB -0.482 31.277 31.823 -0.105 0.000 0.913 56 V HN 0.705 nan 8.190 nan 0.000 0.432 57 G N -0.205 108.478 108.800 -0.195 0.000 2.601 57 G HA2 0.620 4.580 3.960 0.001 0.000 0.291 57 G HA3 0.620 4.580 3.960 0.001 0.000 0.291 57 G C -1.147 173.602 174.900 -0.251 0.000 1.456 57 G CA 0.057 45.041 45.100 -0.192 0.000 0.804 57 G HN 0.968 nan 8.290 nan 0.000 0.499 58 S N -1.689 113.870 115.700 -0.235 0.000 2.533 58 S HA 0.549 5.020 4.470 0.001 0.000 0.271 58 S C 0.681 175.140 174.600 -0.234 0.000 1.143 58 S CA 0.303 58.328 58.200 -0.292 0.000 0.891 58 S CB 1.445 64.410 63.200 -0.391 0.000 1.105 58 S HN 1.676 nan 8.310 nan 0.000 0.468 59 T N -1.458 112.979 114.554 -0.194 0.000 3.113 59 T HA 0.143 4.494 4.350 0.001 0.000 0.263 59 T C 0.422 175.117 174.700 -0.008 0.000 1.143 59 T CA 1.360 63.414 62.100 -0.077 0.000 1.090 59 T CB -1.078 67.782 68.868 -0.013 0.000 0.922 59 T HN 1.122 nan 8.240 nan 0.000 0.521 60 H N -2.443 116.593 119.070 -0.058 0.000 3.016 60 H HA 0.685 5.241 4.556 0.001 0.000 0.362 60 H C -3.505 171.774 175.328 -0.081 0.000 1.233 60 H CA -2.679 53.335 56.048 -0.056 0.000 1.124 60 H CB 0.057 29.796 29.762 -0.038 0.000 1.850 60 H HN -0.201 nan 8.280 nan 0.000 0.549 61 P HA 0.256 nan 4.420 nan 0.000 0.261 61 P C -0.602 176.630 177.300 -0.113 0.000 1.183 61 P CA 0.856 63.918 63.100 -0.063 0.000 0.761 61 P CB 0.728 32.407 31.700 -0.035 0.000 0.785 62 A N 2.946 125.590 122.820 -0.293 0.000 3.689 62 A HA 0.774 5.094 4.320 0.001 0.000 0.174 62 A C -1.191 176.006 177.584 -0.646 0.000 0.741 62 A CA -0.224 51.573 52.037 -0.400 0.000 0.952 62 A CB 0.423 19.268 19.000 -0.259 0.000 1.740 62 A HN 0.334 nan 8.150 nan 0.000 0.770 63 F N -0.338 119.522 119.950 -0.149 0.000 2.508 63 F HA 0.623 5.150 4.527 0.000 0.000 0.325 63 F C 0.069 175.728 175.800 -0.235 0.000 1.090 63 F CA -0.778 57.117 58.000 -0.174 0.000 0.945 63 F CB 1.983 40.822 39.000 -0.269 0.000 1.156 63 F HN 0.213 nan 8.300 nan 0.000 0.463 64 V N 1.224 121.129 119.914 -0.015 0.000 2.617 64 V HA 0.637 4.758 4.120 0.001 0.000 0.298 64 V C 0.668 176.714 176.094 -0.079 0.000 1.048 64 V CA -0.069 62.190 62.300 -0.068 0.000 0.964 64 V CB 1.044 32.838 31.823 -0.049 0.000 1.004 64 V HN 1.037 nan 8.190 nan 0.000 0.466 65 G N 3.766 112.504 108.800 -0.104 0.000 2.159 65 G HA2 -0.214 3.746 3.960 0.001 0.000 0.256 65 G HA3 -0.214 3.746 3.960 0.001 0.000 0.256 65 G C 0.073 174.883 174.900 -0.150 0.000 0.977 65 G CA -0.016 45.027 45.100 -0.095 0.000 0.652 65 G HN 0.591 nan 8.290 nan 0.000 0.531 66 I N 1.258 121.669 120.570 -0.266 0.000 2.505 66 I HA 0.424 4.594 4.170 0.001 0.000 0.287 66 I C 0.484 176.477 176.117 -0.207 0.000 1.104 66 I CA 0.425 61.503 61.300 -0.370 0.000 1.387 66 I CB 0.978 38.600 38.000 -0.630 0.000 1.404 66 I HN 0.365 nan 8.210 nan 0.000 0.528 67 E N 5.057 125.175 120.200 -0.136 0.000 2.375 67 E HA 0.684 5.034 4.350 0.001 0.000 0.280 67 E C -0.848 175.707 176.600 -0.075 0.000 0.972 67 E CA -0.562 55.769 56.400 -0.115 0.000 0.782 67 E CB 2.389 32.024 29.700 -0.109 0.000 1.229 67 E HN 0.720 nan 8.360 nan 0.000 0.439 68 G N 1.285 110.006 108.800 -0.132 0.000 2.368 68 G HA2 0.112 4.073 3.960 0.001 0.000 0.269 68 G HA3 0.112 4.073 3.960 0.001 0.000 0.269 68 G C -2.067 172.694 174.900 -0.232 0.000 1.291 68 G CA -0.820 44.216 45.100 -0.107 0.000 0.903 68 G HN 0.332 nan 8.290 nan 0.000 0.483 69 Y N -0.212 120.100 120.300 0.019 0.000 2.360 69 Y HA 0.537 5.088 4.550 0.000 0.000 0.337 69 Y C 0.816 176.733 175.900 0.028 0.000 1.039 69 Y CA -0.617 57.496 58.100 0.022 0.000 1.109 69 Y CB 2.189 40.664 38.460 0.025 0.000 1.201 69 Y HN 0.295 nan 8.280 nan 0.000 0.458 70 V N 5.772 125.788 119.914 0.169 0.000 2.450 70 V HA -0.055 4.066 4.120 0.001 0.000 0.281 70 V C 1.068 177.235 176.094 0.121 0.000 1.019 70 V CA 0.547 62.916 62.300 0.115 0.000 1.062 70 V CB -0.240 31.647 31.823 0.107 0.000 0.979 70 V HN 0.826 nan 8.190 nan 0.000 0.477 71 I N 0.035 120.663 120.570 0.096 0.000 3.941 71 I HA 0.524 4.694 4.170 0.001 0.000 0.321 71 I C 0.337 176.487 176.117 0.055 0.000 1.284 71 I CA 0.379 61.723 61.300 0.074 0.000 1.226 71 I CB 0.630 38.670 38.000 0.067 0.000 1.045 71 I HN 0.523 nan 8.210 nan 0.000 0.420 72 D N 0.857 121.289 120.400 0.054 0.000 2.653 72 D HA 0.366 5.006 4.640 0.001 0.000 0.258 72 D C -1.656 174.670 176.300 0.042 0.000 1.252 72 D CA -0.319 53.707 54.000 0.043 0.000 0.777 72 D CB 2.380 43.203 40.800 0.039 0.000 1.339 72 D HN 0.303 nan 8.370 nan 0.000 0.422 73 E N 0.773 120.994 120.200 0.036 0.000 2.304 73 E HA 0.556 4.906 4.350 0.001 0.000 0.277 73 E C -1.149 175.473 176.600 0.037 0.000 0.898 73 E CA -0.553 55.868 56.400 0.035 0.000 0.764 73 E CB 1.472 31.186 29.700 0.024 0.000 1.216 73 E HN 0.482 nan 8.360 nan 0.000 0.419 74 T N 0.485 115.066 114.554 0.044 0.000 2.807 74 T HA 0.355 4.705 4.350 0.001 0.000 0.277 74 T C 1.099 175.827 174.700 0.048 0.000 1.006 74 T CA -0.705 61.421 62.100 0.043 0.000 1.006 74 T CB 1.421 70.316 68.868 0.045 0.000 1.274 74 T HN 0.577 nan 8.240 nan 0.000 0.569 75 R N 0.318 120.845 120.500 0.044 0.000 2.091 75 R HA -0.087 4.253 4.340 0.001 0.000 0.238 75 R C 1.025 177.363 176.300 0.063 0.000 1.136 75 R CA 1.985 58.114 56.100 0.047 0.000 0.959 75 R CB -0.267 30.056 30.300 0.039 0.000 0.856 75 R HN 0.647 nan 8.270 nan 0.000 0.437 76 N N -1.274 117.468 118.700 0.070 0.000 2.171 76 N HA 0.105 4.846 4.740 0.001 0.000 0.212 76 N C -0.279 175.300 175.510 0.115 0.000 1.184 76 N CA 0.240 53.344 53.050 0.090 0.000 0.888 76 N CB 0.915 39.450 38.487 0.080 0.000 1.038 76 N HN 0.104 nan 8.380 nan 0.000 0.517 77 M N 0.517 120.180 119.600 0.105 0.000 2.690 77 M HA 0.492 4.972 4.480 0.001 0.000 0.302 77 M C -0.757 175.606 176.300 0.107 0.000 1.234 77 M CA -0.541 54.833 55.300 0.123 0.000 0.853 77 M CB 2.310 34.973 32.600 0.106 0.000 1.748 77 M HN -0.235 nan 8.290 nan 0.000 0.469 78 L N 1.292 122.586 121.223 0.120 0.000 2.410 78 L HA 0.609 4.949 4.340 0.001 0.000 0.270 78 L C -1.197 175.728 176.870 0.092 0.000 0.983 78 L CA -0.893 53.986 54.840 0.066 0.000 0.822 78 L CB 2.424 44.467 42.059 -0.027 0.000 1.285 78 L HN 0.391 nan 8.230 nan 0.000 0.409 79 V N 5.217 125.177 119.914 0.076 0.000 2.370 79 V HA 0.447 4.567 4.120 0.001 0.000 0.279 79 V C 0.075 176.226 176.094 0.096 0.000 1.029 79 V CA -0.281 62.075 62.300 0.093 0.000 0.870 79 V CB 1.596 33.462 31.823 0.070 0.000 0.984 79 V HN 0.480 nan 8.190 nan 0.000 0.451 80 I N 3.879 124.529 120.570 0.133 0.000 2.433 80 I HA 0.720 4.891 4.170 0.001 0.000 0.292 80 I C 0.258 176.471 176.117 0.160 0.000 1.001 80 I CA -0.636 60.740 61.300 0.127 0.000 1.119 80 I CB 1.968 40.029 38.000 0.102 0.000 1.289 80 I HN 0.631 nan 8.210 nan 0.000 0.438 81 A N 4.646 127.553 122.820 0.146 0.000 2.267 81 A HA 0.828 5.148 4.320 0.001 0.000 0.315 81 A C 0.098 177.778 177.584 0.159 0.000 1.297 81 A CA -0.185 51.939 52.037 0.145 0.000 0.865 81 A CB 0.612 19.686 19.000 0.123 0.000 1.165 81 A HN 0.914 nan 8.150 nan 0.000 0.513 82 G N 0.380 109.275 108.800 0.158 0.000 3.310 82 G HA2 0.412 4.372 3.960 0.001 0.000 0.174 82 G HA3 0.412 4.372 3.960 0.001 0.000 0.174 82 G C -0.043 174.931 174.900 0.124 0.000 1.097 82 G CA 0.028 45.208 45.100 0.134 0.000 0.795 82 G HN 0.351 nan 8.290 nan 0.000 0.670 83 D N 0.370 120.844 120.400 0.124 0.000 2.263 83 D HA 0.070 4.711 4.640 0.001 0.000 0.208 83 D C 0.961 177.321 176.300 0.100 0.000 0.971 83 D CA 0.948 55.009 54.000 0.103 0.000 0.867 83 D CB 0.261 41.123 40.800 0.103 0.000 0.929 83 D HN 0.048 nan 8.370 nan 0.000 0.492 84 R N -0.228 120.362 120.500 0.151 0.000 2.855 84 R HA 0.409 4.749 4.340 0.001 0.000 0.266 84 R C -0.509 175.832 176.300 0.068 0.000 1.034 84 R CA -0.839 55.290 56.100 0.049 0.000 0.944 84 R CB 1.532 31.814 30.300 -0.029 0.000 1.219 84 R HN -0.129 nan 8.270 nan 0.000 0.474 85 I N 1.320 121.836 120.570 -0.090 0.000 2.315 85 I HA 0.287 4.457 4.170 0.001 0.000 0.291 85 I C -0.609 175.414 176.117 -0.155 0.000 1.006 85 I CA -0.570 60.710 61.300 -0.033 0.000 1.265 85 I CB 0.616 38.583 38.000 -0.055 0.000 1.387 85 I HN 0.399 nan 8.210 nan 0.000 0.475 86 W N 5.798 127.084 121.300 -0.023 0.000 2.736 86 W HA 0.471 5.131 4.660 0.000 0.000 0.335 86 W C 0.168 176.682 176.519 -0.010 0.000 1.059 86 W CA -0.726 56.596 57.345 -0.038 0.000 1.226 86 W CB 1.572 31.006 29.460 -0.044 0.000 1.416 86 W HN 0.267 nan 8.180 nan 0.000 0.505 87 K N 3.384 123.928 120.400 0.240 0.000 2.449 87 K HA 0.529 4.850 4.320 0.001 0.000 0.257 87 K C -1.139 175.597 176.600 0.227 0.000 0.989 87 K CA -0.485 55.906 56.287 0.174 0.000 0.916 87 K CB 0.826 33.381 32.500 0.091 0.000 1.136 87 K HN 0.443 nan 8.250 nan 0.000 0.439 88 V N 1.384 121.436 119.914 0.231 0.000 2.715 88 V HA 0.705 4.825 4.120 0.001 0.000 0.310 88 V C -2.695 173.538 176.094 0.231 0.000 1.054 88 V CA -2.560 59.882 62.300 0.237 0.000 0.928 88 V CB 1.448 33.411 31.823 0.234 0.000 1.007 88 V HN 0.638 nan 8.190 nan 0.000 0.437 89 P HA 0.343 nan 4.420 nan 0.000 0.281 89 P C -0.065 177.366 177.300 0.217 0.000 1.252 89 P CA -0.330 62.883 63.100 0.189 0.000 0.778 89 P CB 1.658 33.457 31.700 0.164 0.000 0.895 90 K N 2.147 122.701 120.400 0.257 0.000 2.002 90 K HA -0.179 4.141 4.320 0.001 0.000 0.209 90 K C 1.638 178.343 176.600 0.174 0.000 1.048 90 K CA 2.122 58.614 56.287 0.340 0.000 0.930 90 K CB -0.432 32.246 32.500 0.296 0.000 0.714 90 K HN 0.566 nan 8.250 nan 0.000 0.438 91 D N 1.018 121.494 120.400 0.126 0.000 2.190 91 D HA -0.153 4.488 4.640 0.001 0.000 0.200 91 D C 1.536 177.857 176.300 0.035 0.000 0.992 91 D CA 1.717 55.764 54.000 0.079 0.000 0.854 91 D CB -0.387 40.460 40.800 0.078 0.000 0.936 91 D HN 0.247 nan 8.370 nan 0.000 0.462 92 V N -3.344 116.585 119.914 0.024 0.000 3.483 92 V HA 0.356 4.477 4.120 0.001 0.000 0.301 92 V C 0.398 176.387 176.094 -0.175 0.000 1.389 92 V CA -0.540 61.747 62.300 -0.020 0.000 1.101 92 V CB -0.213 31.676 31.823 0.111 0.000 0.971 92 V HN 0.002 nan 8.190 nan 0.000 0.434 93 S N 1.656 117.187 115.700 -0.282 0.000 2.593 93 S HA 0.787 5.257 4.470 0.001 0.000 0.297 93 S C -0.529 173.667 174.600 -0.673 0.000 1.112 93 S CA -0.443 57.401 58.200 -0.592 0.000 1.043 93 S CB 1.952 64.538 63.200 -1.023 0.000 1.054 93 S HN 0.219 nan 8.310 nan 0.000 0.516 94 I N 2.747 122.939 120.570 -0.630 0.000 2.382 94 I HA 0.405 4.575 4.170 0.001 0.000 0.285 94 I C -1.005 174.839 176.117 -0.455 0.000 1.007 94 I CA -0.429 60.630 61.300 -0.402 0.000 1.142 94 I CB 0.329 38.197 38.000 -0.220 0.000 1.289 94 I HN 0.521 nan 8.210 nan 0.000 0.453 95 F N 3.799 123.696 119.950 -0.087 0.000 2.432 95 F HA 0.447 4.975 4.527 0.000 0.000 0.329 95 F C 0.767 176.427 175.800 -0.234 0.000 1.076 95 F CA -0.661 57.189 58.000 -0.250 0.000 1.018 95 F CB 1.647 40.399 39.000 -0.414 0.000 1.201 95 F HN 0.383 nan 8.300 nan 0.000 0.489 96 E N 2.691 122.798 120.200 -0.156 0.000 2.267 96 E HA 0.317 4.667 4.350 0.001 0.000 0.248 96 E C -1.640 174.811 176.600 -0.248 0.000 0.899 96 E CA -0.424 55.911 56.400 -0.109 0.000 0.764 96 E CB 0.738 30.386 29.700 -0.088 0.000 1.227 96 E HN 0.410 nan 8.360 nan 0.000 0.421 97 F N 1.724 121.662 119.950 -0.019 0.000 2.378 97 F HA 0.303 4.830 4.527 0.001 0.000 0.325 97 F C 0.804 176.557 175.800 -0.077 0.000 1.097 97 F CA -0.551 57.407 58.000 -0.071 0.000 1.079 97 F CB 1.121 40.062 39.000 -0.099 0.000 1.240 97 F HN 0.362 nan 8.300 nan 0.000 0.519 98 E N 1.427 121.681 120.200 0.090 0.000 2.129 98 E HA 0.595 4.946 4.350 0.001 0.000 0.268 98 E C -0.933 175.680 176.600 0.021 0.000 0.900 98 E CA -0.795 55.618 56.400 0.023 0.000 0.755 98 E CB 1.258 30.942 29.700 -0.027 0.000 1.117 98 E HN 0.746 nan 8.360 nan 0.000 0.410 99 A N 3.824 126.642 122.820 -0.004 0.000 2.346 99 A HA 0.064 4.384 4.320 0.001 0.000 0.252 99 A C 0.725 178.305 177.584 -0.008 0.000 1.089 99 A CA -0.223 51.794 52.037 -0.035 0.000 0.797 99 A CB 0.332 19.300 19.000 -0.053 0.000 1.047 99 A HN 0.833 nan 8.150 nan 0.000 0.494 100 D N 0.219 120.614 120.400 -0.007 0.000 2.221 100 D HA -0.160 4.480 4.640 0.001 0.000 0.204 100 D C 1.013 177.322 176.300 0.015 0.000 0.982 100 D CA 1.941 55.952 54.000 0.017 0.000 0.857 100 D CB -0.182 40.630 40.800 0.021 0.000 0.934 100 D HN 0.795 nan 8.370 nan 0.000 0.475 101 D N -1.353 119.049 120.400 0.004 0.000 2.340 101 D HA 0.122 4.762 4.640 0.001 0.000 0.220 101 D C 1.523 177.826 176.300 0.005 0.000 1.039 101 D CA 0.843 54.846 54.000 0.005 0.000 0.866 101 D CB 0.168 40.969 40.800 0.002 0.000 0.913 101 D HN 0.177 nan 8.370 nan 0.000 0.523 102 G N -0.821 107.982 108.800 0.004 0.000 2.213 102 G HA2 -0.258 3.702 3.960 0.001 0.000 0.226 102 G HA3 -0.258 3.702 3.960 0.001 0.000 0.226 102 G C 0.488 175.386 174.900 -0.003 0.000 0.992 102 G CA 0.072 45.173 45.100 0.002 0.000 0.632 102 G HN 0.423 nan 8.290 nan 0.000 0.511 103 T N 3.156 117.707 114.554 -0.005 0.000 2.934 103 T HA 0.396 4.746 4.350 0.001 0.000 0.306 103 T C 0.257 174.955 174.700 -0.003 0.000 1.042 103 T CA 0.396 62.492 62.100 -0.007 0.000 1.145 103 T CB 0.898 69.759 68.868 -0.012 0.000 0.982 103 T HN 0.176 nan 8.240 nan 0.000 0.544 104 K N 3.758 124.157 120.400 -0.000 0.000 2.253 104 K HA 0.407 4.727 4.320 0.001 0.000 0.277 104 K C -0.295 176.318 176.600 0.021 0.000 1.053 104 K CA -0.284 56.006 56.287 0.006 0.000 0.892 104 K CB 1.181 33.677 32.500 -0.006 0.000 1.102 104 K HN 0.540 nan 8.250 nan 0.000 0.469 105 I N 3.496 124.099 120.570 0.055 0.000 2.328 105 I HA 0.204 4.375 4.170 0.001 0.000 0.287 105 I C 0.251 176.446 176.117 0.130 0.000 1.012 105 I CA -0.535 60.810 61.300 0.075 0.000 1.195 105 I CB 0.905 38.944 38.000 0.064 0.000 1.350 105 I HN 0.170 nan 8.210 nan 0.000 0.464 106 K N 7.231 127.682 120.400 0.084 0.000 2.156 106 K HA 0.750 5.070 4.320 0.001 0.000 0.271 106 K C -0.819 175.845 176.600 0.107 0.000 0.995 106 K CA -0.624 55.714 56.287 0.085 0.000 0.890 106 K CB 2.516 35.034 32.500 0.030 0.000 1.073 106 K HN 0.526 nan 8.250 nan 0.000 0.454 107 I N 3.133 123.793 120.570 0.150 0.000 2.771 107 I HA 0.232 4.402 4.170 0.001 0.000 0.291 107 I C -2.859 173.350 176.117 0.153 0.000 1.527 107 I CA -2.254 59.133 61.300 0.145 0.000 1.024 107 I CB 2.650 40.753 38.000 0.171 0.000 1.388 107 I HN 0.368 nan 8.210 nan 0.000 0.447 108 P HA 0.204 nan 4.420 nan 0.000 0.271 108 P C 0.519 177.897 177.300 0.130 0.000 1.216 108 P CA 0.015 63.138 63.100 0.038 0.000 0.776 108 P CB 0.950 32.660 31.700 0.017 0.000 0.881 109 G N 2.409 111.261 108.800 0.087 0.000 2.470 109 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 109 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 109 G C 1.087 176.119 174.900 0.219 0.000 1.121 109 G CA 0.349 45.646 45.100 0.328 0.000 0.766 109 G HN 0.539 nan 8.290 nan 0.000 0.553 110 E N 0.211 120.479 120.200 0.113 0.000 2.171 110 E HA -0.137 4.213 4.350 0.001 0.000 0.197 110 E C 2.485 179.144 176.600 0.098 0.000 0.997 110 E CA 0.507 56.963 56.400 0.093 0.000 0.810 110 E CB -0.048 29.687 29.700 0.058 0.000 0.738 110 E HN 0.179 nan 8.360 nan 0.000 0.467 111 R N 0.211 120.774 120.500 0.105 0.000 2.280 111 R HA 0.004 4.344 4.340 0.001 0.000 0.207 111 R C 1.692 178.047 176.300 0.092 0.000 1.043 111 R CA 0.581 56.735 56.100 0.090 0.000 1.006 111 R CB -0.093 30.256 30.300 0.082 0.000 0.885 111 R HN 0.280 nan 8.270 nan 0.000 0.467 112 L N 0.526 121.822 121.223 0.122 0.000 2.728 112 L HA 0.195 4.535 4.340 0.001 0.000 0.238 112 L C 0.179 177.108 176.870 0.098 0.000 1.143 112 L CA -0.324 54.574 54.840 0.098 0.000 0.937 112 L CB 0.543 42.669 42.059 0.111 0.000 1.225 112 L HN -0.245 nan 8.230 nan 0.000 0.507 113 V N 1.409 121.384 119.914 0.102 0.000 2.673 113 V HA 0.491 4.612 4.120 0.001 0.000 0.303 113 V C 0.818 176.953 176.094 0.068 0.000 1.046 113 V CA 0.492 62.845 62.300 0.090 0.000 1.126 113 V CB 0.431 32.303 31.823 0.082 0.000 0.934 113 V HN 0.535 nan 8.190 nan 0.000 0.487 114 G N 4.579 113.415 108.800 0.061 0.000 2.528 114 G HA2 -0.045 3.915 3.960 0.001 0.000 0.681 114 G HA3 -0.045 3.915 3.960 0.001 0.000 0.681 114 G C -0.778 174.147 174.900 0.043 0.000 1.340 114 G CA -1.111 44.017 45.100 0.047 0.000 0.855 114 G HN 0.693 nan 8.290 nan 0.000 0.649 115 R N 2.495 123.015 120.500 0.033 0.000 2.590 115 R HA 0.250 4.590 4.340 0.001 0.000 0.274 115 R C -1.324 174.995 176.300 0.031 0.000 1.061 115 R CA -0.741 55.376 56.100 0.029 0.000 1.081 115 R CB 0.666 30.977 30.300 0.019 0.000 0.984 115 R HN 0.313 nan 8.270 nan 0.000 0.448 116 P HA -0.298 nan 4.420 nan 0.000 0.216 116 P C 0.797 178.123 177.300 0.043 0.000 1.157 116 P CA 1.651 64.773 63.100 0.037 0.000 0.880 116 P CB 0.088 31.806 31.700 0.030 0.000 0.791 117 E N -1.309 118.907 120.200 0.027 0.000 2.150 117 E HA -0.158 4.192 4.350 0.001 0.000 0.193 117 E C 1.630 178.232 176.600 0.004 0.000 0.985 117 E CA 1.197 57.606 56.400 0.016 0.000 0.814 117 E CB -0.727 28.973 29.700 0.000 0.000 0.752 117 E HN 0.116 nan 8.360 nan 0.000 0.466 118 M N 0.838 120.441 119.600 0.005 0.000 2.236 118 M HA 0.067 4.548 4.480 0.001 0.000 0.266 118 M C 2.175 178.488 176.300 0.022 0.000 1.070 118 M CA 1.111 56.406 55.300 -0.009 0.000 1.137 118 M CB -0.730 31.866 32.600 -0.007 0.000 1.378 118 M HN 0.096 nan 8.290 nan 0.000 0.426 119 R N 0.262 120.798 120.500 0.059 0.000 2.152 119 R HA -0.048 4.292 4.340 0.001 0.000 0.232 119 R C 2.148 178.558 176.300 0.183 0.000 1.117 119 R CA 0.904 57.070 56.100 0.111 0.000 0.981 119 R CB -0.525 29.840 30.300 0.108 0.000 0.870 119 R HN 0.354 nan 8.270 nan 0.000 0.451 120 L N 0.779 122.094 121.223 0.153 0.000 2.265 120 L HA -0.194 4.147 4.340 0.001 0.000 0.215 120 L C 2.112 179.048 176.870 0.111 0.000 1.117 120 L CA 1.324 56.271 54.840 0.180 0.000 0.782 120 L CB -0.286 41.844 42.059 0.118 0.000 0.914 120 L HN 0.164 nan 8.230 nan 0.000 0.441 121 K N 0.302 120.708 120.400 0.010 0.000 2.147 121 K HA -0.179 4.141 4.320 0.001 0.000 0.205 121 K C 1.867 178.494 176.600 0.046 0.000 1.049 121 K CA 1.136 57.352 56.287 -0.117 0.000 0.936 121 K CB -0.063 32.331 32.500 -0.177 0.000 0.722 121 K HN 0.309 nan 8.250 nan 0.000 0.446 122 K N 0.508 120.977 120.400 0.114 0.000 2.519 122 K HA -0.142 4.178 4.320 0.001 0.000 0.196 122 K C 1.936 178.613 176.600 0.128 0.000 1.041 122 K CA 0.684 57.065 56.287 0.157 0.000 0.954 122 K CB -0.005 32.628 32.500 0.221 0.000 0.774 122 K HN -0.002 nan 8.250 nan 0.000 0.480 123 R N 0.387 120.868 120.500 -0.033 0.000 2.119 123 R HA -0.064 4.276 4.340 0.001 0.000 0.222 123 R C -0.272 175.915 176.300 -0.187 0.000 1.088 123 R CA 0.579 56.403 56.100 -0.461 0.000 0.984 123 R CB 0.006 29.704 30.300 -1.003 0.000 0.884 123 R HN 0.029 nan 8.270 nan 0.000 0.447 124 W N 2.321 123.457 121.300 -0.274 0.000 2.304 124 W HA 0.266 4.926 4.660 0.000 0.000 0.313 124 W C -0.230 176.148 176.519 -0.234 0.000 1.323 124 W CA -0.392 56.805 57.345 -0.247 0.000 1.223 124 W CB 0.559 29.904 29.460 -0.193 0.000 1.237 124 W HN -0.231 nan 8.180 nan 0.000 0.535 125 K N 3.451 123.728 120.400 -0.204 0.000 2.274 125 K HA 0.291 4.612 4.320 0.001 0.000 0.262 125 K C -0.600 175.708 176.600 -0.487 0.000 0.961 125 K CA -1.175 54.892 56.287 -0.366 0.000 0.833 125 K CB 1.963 34.052 32.500 -0.684 0.000 1.102 125 K HN 0.396 nan 8.250 nan 0.000 0.436 126 K N 3.821 124.088 120.400 -0.222 0.000 2.334 126 K HA 0.242 4.562 4.320 0.001 0.000 0.265 126 K C -0.914 175.741 176.600 0.091 0.000 1.039 126 K CA -0.547 55.680 56.287 -0.100 0.000 0.920 126 K CB 0.632 33.138 32.500 0.010 0.000 1.160 126 K HN 0.312 nan 8.250 nan 0.000 0.451 127 W N 0.000 121.316 121.300 0.027 0.000 2.388 127 W HA 0.000 4.660 4.660 0.000 0.000 0.303 127 W CA 0.000 57.357 57.345 0.020 0.000 1.226 127 W CB 0.000 29.468 29.460 0.014 0.000 1.126 127 W HN 0.000 nan 8.180 nan 0.000 0.535