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 2aw2_1_X DATA FIRST_RESID 34 DATA SEQUENCE cDVQLYIKRQ SEHSILAGDP FELEcPVKYc ANRPHVTWcK LNGTTcVKLE DATA SEQUENCE DRQTSWKEEK NISFFILHFE PVLPNDNGSY RcSANFQSNL IESHSTTLYV DATA SEQUENCE TDVKHHH 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 34 c HA 0.000 nan 4.570 nan 0.000 0.325 34 c C 0.000 174.082 174.090 -0.014 0.000 1.270 34 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 34 c CB 0.000 42.488 42.510 -0.037 0.000 2.134 35 D N 0.825 121.220 120.400 -0.007 0.000 2.505 35 D HA 0.584 5.230 4.640 0.010 0.000 0.249 35 D C -0.462 175.812 176.300 -0.043 0.000 1.082 35 D CA 0.079 54.071 54.000 -0.014 0.000 0.839 35 D CB 2.403 43.215 40.800 0.020 0.000 1.317 35 D HN 0.610 nan 8.370 nan 0.000 0.497 36 V N 3.061 122.873 119.914 -0.170 0.000 2.686 36 V HA 0.281 4.407 4.120 0.010 0.000 0.295 36 V C 0.275 176.300 176.094 -0.114 0.000 1.055 36 V CA 0.304 62.454 62.300 -0.250 0.000 1.050 36 V CB 1.320 32.674 31.823 -0.782 0.000 0.984 36 V HN 0.614 nan 8.190 nan 0.000 0.482 37 Q N 3.340 123.131 119.800 -0.015 0.000 2.776 37 Q HA 0.552 4.898 4.340 0.010 0.000 0.289 37 Q C -2.166 173.863 176.000 0.049 0.000 0.912 37 Q CA -0.512 55.284 55.803 -0.012 0.000 0.789 37 Q CB 1.480 30.174 28.738 -0.072 0.000 1.498 37 Q HN 0.602 nan 8.270 nan 0.000 0.408 38 L N 2.293 123.479 121.223 -0.060 0.000 2.346 38 L HA 0.546 4.891 4.340 0.010 0.000 0.276 38 L C -0.859 175.978 176.870 -0.054 0.000 1.006 38 L CA -0.758 54.096 54.840 0.025 0.000 0.817 38 L CB 1.533 43.575 42.059 -0.028 0.000 1.272 38 L HN 0.735 nan 8.230 nan 0.000 0.421 39 Y N 3.075 123.393 120.300 0.030 0.000 2.631 39 Y HA 0.427 4.983 4.550 0.010 0.000 0.361 39 Y C 0.142 176.107 175.900 0.108 0.000 0.941 39 Y CA -0.345 57.794 58.100 0.065 0.000 1.327 39 Y CB 0.278 38.759 38.460 0.034 0.000 1.299 39 Y HN 0.368 nan 8.280 nan 0.000 0.578 40 I N 1.376 122.075 120.570 0.214 0.000 2.395 40 I HA 0.153 4.329 4.170 0.010 0.000 0.289 40 I C 0.350 176.575 176.117 0.180 0.000 1.023 40 I CA -0.579 60.855 61.300 0.222 0.000 1.350 40 I CB 1.120 39.261 38.000 0.234 0.000 1.409 40 I HN 0.156 nan 8.210 nan 0.000 0.507 41 K N 6.065 126.531 120.400 0.109 0.000 2.237 41 K HA 0.234 4.560 4.320 0.010 0.000 0.270 41 K C 0.233 176.741 176.600 -0.153 0.000 1.015 41 K CA -0.614 55.660 56.287 -0.021 0.000 0.949 41 K CB 0.737 33.244 32.500 0.013 0.000 0.976 41 K HN 0.502 nan 8.250 nan 0.000 0.472 42 R N 2.484 122.739 120.500 -0.409 0.000 2.538 42 R HA -0.107 4.239 4.340 0.010 0.000 0.282 42 R C -0.363 175.854 176.300 -0.137 0.000 1.009 42 R CA 1.078 56.908 56.100 -0.450 0.000 1.063 42 R CB 0.161 30.190 30.300 -0.453 0.000 0.945 42 R HN 0.783 nan 8.270 nan 0.000 0.414 43 Q N 0.486 120.261 119.800 -0.043 0.000 2.487 43 Q HA -0.216 4.130 4.340 0.010 0.000 0.279 43 Q C -0.445 175.560 176.000 0.008 0.000 1.228 43 Q CA 1.023 56.832 55.803 0.011 0.000 0.873 43 Q CB -1.119 27.623 28.738 0.006 0.000 1.260 43 Q HN 0.648 nan 8.270 nan 0.000 0.471 44 S N 0.773 116.480 115.700 0.012 0.000 2.560 44 S HA 0.226 4.702 4.470 0.010 0.000 0.284 44 S C -0.034 174.533 174.600 -0.055 0.000 1.327 44 S CA 0.527 58.714 58.200 -0.021 0.000 1.055 44 S CB 0.479 63.705 63.200 0.044 0.000 0.868 44 S HN 0.311 nan 8.310 nan 0.000 0.506 45 E N 3.335 123.419 120.200 -0.193 0.000 2.372 45 E HA 0.479 4.834 4.350 0.010 0.000 0.279 45 E C -1.681 174.683 176.600 -0.393 0.000 0.946 45 E CA -1.067 55.247 56.400 -0.144 0.000 0.769 45 E CB 1.059 30.839 29.700 0.134 0.000 1.230 45 E HN 0.678 nan 8.360 nan 0.000 0.442 46 H N 0.648 119.772 119.070 0.090 0.000 2.667 46 H HA 0.429 4.994 4.556 0.013 0.000 0.353 46 H C -1.098 174.205 175.328 -0.042 0.000 1.072 46 H CA -1.045 55.017 56.048 0.022 0.000 1.214 46 H CB 2.307 32.083 29.762 0.023 0.000 1.600 46 H HN 0.439 nan 8.280 nan 0.000 0.527 47 S N 4.011 119.738 115.700 0.045 0.000 2.437 47 S HA 0.578 5.053 4.470 0.010 0.000 0.305 47 S C 0.510 175.010 174.600 -0.166 0.000 1.109 47 S CA -0.722 57.464 58.200 -0.023 0.000 1.099 47 S CB 0.583 63.777 63.200 -0.010 0.000 1.004 47 S HN 0.528 nan 8.310 nan 0.000 0.475 48 I N -0.235 120.188 120.570 -0.244 0.000 3.191 48 I HA 0.624 4.800 4.170 0.010 0.000 0.313 48 I C -1.600 174.384 176.117 -0.222 0.000 1.193 48 I CA -1.501 59.606 61.300 -0.322 0.000 0.968 48 I CB 1.576 39.191 38.000 -0.641 0.000 1.262 48 I HN 0.365 nan 8.210 nan 0.000 0.456 49 L N 2.628 123.730 121.223 -0.201 0.000 2.309 49 L HA 0.683 5.028 4.340 0.010 0.000 0.282 49 L C 0.560 177.380 176.870 -0.083 0.000 1.036 49 L CA -0.804 53.938 54.840 -0.164 0.000 0.806 49 L CB 1.665 43.553 42.059 -0.284 0.000 1.220 49 L HN 0.828 nan 8.230 nan 0.000 0.429 50 A N 1.860 124.659 122.820 -0.035 0.000 2.511 50 A HA 0.484 4.810 4.320 0.010 0.000 0.242 50 A C 1.143 178.790 177.584 0.106 0.000 1.069 50 A CA 0.793 52.842 52.037 0.020 0.000 0.763 50 A CB 0.067 19.081 19.000 0.023 0.000 1.001 50 A HN 1.130 nan 8.150 nan 0.000 0.498 51 G N 1.859 110.713 108.800 0.090 0.000 2.259 51 G HA2 -0.160 3.806 3.960 0.010 0.000 0.217 51 G HA3 -0.160 3.806 3.960 0.010 0.000 0.217 51 G C -0.139 174.818 174.900 0.095 0.000 1.001 51 G CA 0.257 45.413 45.100 0.093 0.000 0.627 51 G HN 0.787 nan 8.290 nan 0.000 0.501 52 D N 2.339 122.813 120.400 0.124 0.000 2.229 52 D HA 0.555 5.201 4.640 0.010 0.000 0.249 52 D C -2.025 174.338 176.300 0.105 0.000 1.027 52 D CA -1.263 52.807 54.000 0.116 0.000 0.923 52 D CB 1.681 42.559 40.800 0.131 0.000 1.174 52 D HN 0.200 nan 8.370 nan 0.000 0.443 53 P HA 0.340 nan 4.420 nan 0.000 0.274 53 P C -0.885 176.542 177.300 0.212 0.000 1.237 53 P CA -0.329 62.852 63.100 0.135 0.000 0.793 53 P CB 0.708 32.461 31.700 0.088 0.000 0.977 54 F N -0.296 119.654 119.950 -0.001 0.000 2.688 54 F HA 0.298 4.836 4.527 0.018 0.000 0.308 54 F C -1.457 174.314 175.800 -0.049 0.000 1.117 54 F CA -0.491 57.453 58.000 -0.094 0.000 0.976 54 F CB 1.919 40.773 39.000 -0.242 0.000 1.291 54 F HN 0.441 nan 8.300 nan 0.000 0.439 55 E N 5.071 124.736 120.200 -0.892 0.000 2.340 55 E HA 0.605 4.961 4.350 0.010 0.000 0.273 55 E C -1.924 174.137 176.600 -0.898 0.000 0.891 55 E CA -1.033 54.954 56.400 -0.687 0.000 0.757 55 E CB 3.121 32.452 29.700 -0.614 0.000 1.231 55 E HN 0.572 nan 8.360 nan 0.000 0.439 56 L N 1.810 122.676 121.223 -0.594 0.000 2.322 56 L HA 0.380 4.726 4.340 0.010 0.000 0.281 56 L C -0.337 176.405 176.870 -0.213 0.000 1.014 56 L CA -0.654 53.903 54.840 -0.472 0.000 0.815 56 L CB 1.482 43.147 42.059 -0.657 0.000 1.247 56 L HN 0.563 nan 8.230 nan 0.000 0.421 57 E N 2.642 122.861 120.200 0.032 0.000 2.145 57 E HA 0.172 4.528 4.350 0.010 0.000 0.262 57 E C -1.108 175.779 176.600 0.478 0.000 0.883 57 E CA -0.517 56.018 56.400 0.225 0.000 0.748 57 E CB 2.092 31.840 29.700 0.080 0.000 1.140 57 E HN 0.480 nan 8.360 nan 0.000 0.417 58 c N 5.708 124.616 118.600 0.513 0.000 2.322 58 c HA 0.349 4.925 4.570 0.010 0.000 0.343 58 c C -2.386 171.809 174.090 0.176 0.000 1.190 58 c CA -2.068 54.425 56.329 0.274 0.000 1.704 58 c CB -0.814 41.620 42.510 -0.127 0.000 2.293 58 c HN 0.463 nan 8.230 nan 0.000 0.523 59 P HA 0.259 nan 4.420 nan 0.000 0.276 59 P C -0.867 176.413 177.300 -0.033 0.000 1.243 59 P CA 0.124 63.123 63.100 -0.168 0.000 0.768 59 P CB 0.770 32.423 31.700 -0.077 0.000 0.856 60 V N 4.571 124.448 119.914 -0.061 0.000 2.409 60 V HA 0.347 4.473 4.120 0.010 0.000 0.291 60 V C 0.346 176.506 176.094 0.109 0.000 1.020 60 V CA -0.630 61.740 62.300 0.116 0.000 0.848 60 V CB 1.529 33.508 31.823 0.260 0.000 0.990 60 V HN 0.413 nan 8.190 nan 0.000 0.430 61 K N 4.941 125.429 120.400 0.146 0.000 2.211 61 K HA 0.634 4.960 4.320 0.010 0.000 0.275 61 K C -1.293 175.393 176.600 0.143 0.000 1.024 61 K CA -0.428 55.896 56.287 0.061 0.000 0.887 61 K CB 1.180 33.724 32.500 0.074 0.000 1.084 61 K HN 0.760 nan 8.250 nan 0.000 0.463 62 Y N 0.493 120.738 120.300 -0.092 0.000 2.725 62 Y HA 0.407 4.960 4.550 0.006 0.000 0.333 62 Y C -0.285 175.552 175.900 -0.105 0.000 1.242 62 Y CA -1.054 56.970 58.100 -0.127 0.000 1.059 62 Y CB 0.347 38.715 38.460 -0.154 0.000 1.306 62 Y HN 0.513 nan 8.280 nan 0.000 0.454 63 c N -0.980 117.582 118.600 -0.063 0.000 2.947 63 c HA 0.741 5.316 4.570 0.010 0.000 0.337 63 c C 2.342 176.442 174.090 0.017 0.000 2.005 63 c CA 0.847 57.091 56.329 -0.140 0.000 2.072 63 c CB 0.364 42.819 42.510 -0.091 0.000 1.873 63 c HN 1.130 nan 8.230 nan 0.000 0.682 64 A N 2.359 125.220 122.820 0.068 0.000 1.837 64 A HA 0.021 4.347 4.320 0.010 0.000 0.216 64 A C 0.629 178.283 177.584 0.116 0.000 1.210 64 A CA 1.835 53.913 52.037 0.068 0.000 0.632 64 A CB -1.062 17.965 19.000 0.046 0.000 0.843 64 A HN 0.854 nan 8.150 nan 0.000 0.448 65 N N -2.252 116.517 118.700 0.114 0.000 2.229 65 N HA 0.450 5.196 4.740 0.010 0.000 0.298 65 N C -0.755 174.628 175.510 -0.213 0.000 1.114 65 N CA -0.665 52.396 53.050 0.019 0.000 0.776 65 N CB 1.719 40.199 38.487 -0.012 0.000 1.501 65 N HN 0.340 nan 8.380 nan 0.000 0.474 66 R N 2.332 122.570 120.500 -0.436 0.000 2.351 66 R HA 0.207 4.553 4.340 0.010 0.000 0.318 66 R C -2.060 173.948 176.300 -0.486 0.000 1.055 66 R CA -1.044 54.489 56.100 -0.944 0.000 0.968 66 R CB 0.253 30.069 30.300 -0.807 0.000 0.974 66 R HN 0.440 nan 8.270 nan 0.000 0.439 67 P HA -0.001 nan 4.420 nan 0.000 0.274 67 P C -1.012 176.257 177.300 -0.051 0.000 1.246 67 P CA -0.240 62.782 63.100 -0.131 0.000 0.795 67 P CB 0.610 32.261 31.700 -0.082 0.000 1.006 68 H N 0.397 119.427 119.070 -0.066 0.000 2.767 68 H HA 0.274 4.836 4.556 0.010 0.000 0.316 68 H C -1.001 174.251 175.328 -0.126 0.000 1.059 68 H CA -0.148 55.856 56.048 -0.074 0.000 1.461 68 H CB 0.485 30.219 29.762 -0.047 0.000 1.475 68 H HN 0.036 nan 8.280 nan 0.000 0.531 69 V N 5.111 124.608 119.914 -0.695 0.000 2.656 69 V HA 0.286 4.412 4.120 0.010 0.000 0.307 69 V C 0.081 175.588 176.094 -0.978 0.000 1.051 69 V CA -0.719 61.125 62.300 -0.760 0.000 0.893 69 V CB 1.900 33.246 31.823 -0.794 0.000 0.999 69 V HN 0.956 nan 8.190 nan 0.000 0.426 70 T N -0.125 114.117 114.554 -0.520 0.000 2.903 70 T HA 0.698 5.053 4.350 0.010 0.000 0.299 70 T C -1.278 173.406 174.700 -0.027 0.000 1.093 70 T CA -0.648 61.358 62.100 -0.155 0.000 1.002 70 T CB 1.712 70.536 68.868 -0.074 0.000 1.127 70 T HN 0.483 nan 8.240 nan 0.000 0.488 71 W N 1.001 122.424 121.300 0.206 0.000 2.578 71 W HA 0.644 5.307 4.660 0.005 0.000 0.346 71 W C 0.027 176.629 176.519 0.139 0.000 1.075 71 W CA -0.418 57.031 57.345 0.173 0.000 1.233 71 W CB 1.705 31.255 29.460 0.149 0.000 1.358 71 W HN 1.158 nan 8.180 nan 0.000 0.574 72 c N 0.974 119.864 118.600 0.483 0.000 3.082 72 c HA 0.645 5.221 4.570 0.010 0.000 0.324 72 c C -0.835 173.385 174.090 0.217 0.000 1.210 72 c CA -1.623 54.874 56.329 0.281 0.000 1.366 72 c CB 1.039 43.642 42.510 0.155 0.000 1.756 72 c HN 0.765 nan 8.230 nan 0.000 0.485 73 K N 2.042 122.457 120.400 0.025 0.000 2.227 73 K HA 0.672 4.997 4.320 0.010 0.000 0.280 73 K C -0.696 175.804 176.600 -0.167 0.000 1.041 73 K CA -0.460 55.648 56.287 -0.298 0.000 0.905 73 K CB 0.583 32.855 32.500 -0.381 0.000 1.068 73 K HN 0.772 nan 8.250 nan 0.000 0.470 74 L N 3.916 125.033 121.223 -0.177 0.000 2.397 74 L HA 0.142 4.487 4.340 0.010 0.000 0.271 74 L C 0.956 177.775 176.870 -0.084 0.000 1.148 74 L CA -0.310 54.480 54.840 -0.083 0.000 0.825 74 L CB 0.562 42.591 42.059 -0.050 0.000 1.117 74 L HN 0.802 nan 8.230 nan 0.000 0.456 75 N N 0.465 119.138 118.700 -0.045 0.000 2.197 75 N HA 0.218 4.964 4.740 0.010 0.000 0.228 75 N C 0.660 176.158 175.510 -0.020 0.000 1.212 75 N CA 0.247 53.277 53.050 -0.034 0.000 0.883 75 N CB 1.320 39.792 38.487 -0.024 0.000 1.107 75 N HN 0.768 nan 8.380 nan 0.000 0.519 76 G N 0.091 108.881 108.800 -0.016 0.000 3.079 76 G HA2 -0.397 3.569 3.960 0.010 0.000 0.214 76 G HA3 -0.397 3.569 3.960 0.010 0.000 0.214 76 G C 1.177 176.075 174.900 -0.002 0.000 1.335 76 G CA 0.587 45.683 45.100 -0.006 0.000 0.822 76 G HN 0.343 nan 8.290 nan 0.000 0.545 77 T N 1.091 115.643 114.554 -0.003 0.000 2.770 77 T HA 0.338 4.693 4.350 0.010 0.000 0.258 77 T C 1.126 175.826 174.700 -0.000 0.000 1.039 77 T CA 2.407 64.506 62.100 -0.001 0.000 1.143 77 T CB -0.281 68.587 68.868 -0.001 0.000 0.866 77 T HN 1.615 nan 8.240 nan 0.000 0.428 78 T N -1.212 113.342 114.554 -0.001 0.000 2.923 78 T HA 0.486 4.841 4.350 0.010 0.000 0.311 78 T C -1.062 173.639 174.700 0.002 0.000 1.183 78 T CA -0.972 61.129 62.100 0.002 0.000 1.020 78 T CB 1.262 70.132 68.868 0.004 0.000 1.165 78 T HN 0.147 nan 8.240 nan 0.000 0.482 79 c N 2.433 121.039 118.600 0.009 0.000 2.369 79 c HA 0.756 5.331 4.570 0.010 0.000 0.358 79 c C 0.502 174.607 174.090 0.026 0.000 1.274 79 c CA -0.179 56.160 56.329 0.017 0.000 1.935 79 c CB -0.365 42.164 42.510 0.032 0.000 2.431 79 c HN 0.859 nan 8.230 nan 0.000 0.545 80 V N 7.608 127.537 119.914 0.025 0.000 2.417 80 V HA 0.462 4.588 4.120 0.010 0.000 0.291 80 V C -0.072 176.061 176.094 0.064 0.000 1.024 80 V CA -0.489 61.833 62.300 0.036 0.000 0.861 80 V CB 1.213 33.049 31.823 0.021 0.000 0.985 80 V HN 0.994 nan 8.190 nan 0.000 0.436 81 K N 5.490 125.938 120.400 0.080 0.000 2.276 81 K HA 0.443 4.769 4.320 0.010 0.000 0.259 81 K C -0.769 175.898 176.600 0.111 0.000 1.001 81 K CA -0.071 56.285 56.287 0.116 0.000 0.927 81 K CB 0.600 33.167 32.500 0.112 0.000 0.969 81 K HN 0.640 nan 8.250 nan 0.000 0.490 82 L N 2.418 123.726 121.223 0.141 0.000 2.276 82 L HA 0.216 4.562 4.340 0.010 0.000 0.286 82 L C 0.514 177.432 176.870 0.080 0.000 1.024 82 L CA 0.032 54.932 54.840 0.099 0.000 0.826 82 L CB 1.187 43.302 42.059 0.095 0.000 1.211 82 L HN 0.745 nan 8.230 nan 0.000 0.422 83 E N 0.757 120.991 120.200 0.056 0.000 2.490 83 E HA -0.004 4.351 4.350 0.010 0.000 0.209 83 E C 1.488 178.100 176.600 0.021 0.000 0.971 83 E CA 0.768 57.198 56.400 0.050 0.000 0.988 83 E CB 0.575 30.309 29.700 0.057 0.000 1.029 83 E HN 0.885 nan 8.360 nan 0.000 0.496 84 D N 1.331 121.734 120.400 0.006 0.000 2.123 84 D HA -0.015 4.631 4.640 0.010 0.000 0.200 84 D C 1.271 177.546 176.300 -0.042 0.000 0.976 84 D CA 0.742 54.736 54.000 -0.011 0.000 0.831 84 D CB -0.016 40.780 40.800 -0.006 0.000 0.974 84 D HN -0.121 nan 8.370 nan 0.000 0.469 85 R N 0.339 120.790 120.500 -0.082 0.000 2.500 85 R HA 0.423 4.768 4.340 0.010 0.000 0.275 85 R C -0.145 176.087 176.300 -0.115 0.000 1.051 85 R CA -0.275 55.734 56.100 -0.150 0.000 1.088 85 R CB 1.246 31.351 30.300 -0.325 0.000 1.063 85 R HN 0.264 nan 8.270 nan 0.000 0.511 86 Q N 0.710 120.444 119.800 -0.110 0.000 2.222 86 Q HA 0.305 4.650 4.340 0.010 0.000 0.252 86 Q C -0.322 175.651 176.000 -0.045 0.000 0.926 86 Q CA -0.286 55.478 55.803 -0.065 0.000 0.899 86 Q CB 1.965 30.655 28.738 -0.080 0.000 1.250 86 Q HN 0.797 nan 8.270 nan 0.000 0.441 87 T N -1.926 112.605 114.554 -0.038 0.000 2.950 87 T HA 0.824 5.180 4.350 0.010 0.000 0.288 87 T C 0.083 174.732 174.700 -0.083 0.000 1.035 87 T CA -0.652 61.346 62.100 -0.170 0.000 1.028 87 T CB 1.725 70.397 68.868 -0.325 0.000 1.109 87 T HN 0.623 nan 8.240 nan 0.000 0.514 88 S N -0.539 115.027 115.700 -0.224 0.000 2.727 88 S HA 0.700 5.176 4.470 0.010 0.000 0.278 88 S C -2.296 172.252 174.600 -0.087 0.000 1.186 88 S CA -1.200 57.004 58.200 0.007 0.000 0.836 88 S CB 0.713 64.017 63.200 0.174 0.000 1.186 88 S HN 0.858 nan 8.310 nan 0.000 0.499 89 W N 0.725 122.140 121.300 0.192 0.000 2.736 89 W HA 0.690 5.348 4.660 -0.005 0.000 0.335 89 W C -0.330 176.302 176.519 0.190 0.000 1.059 89 W CA -0.480 57.011 57.345 0.244 0.000 1.226 89 W CB 2.039 31.650 29.460 0.252 0.000 1.416 89 W HN 0.811 nan 8.180 nan 0.000 0.505 90 K N 2.732 123.442 120.400 0.517 0.000 2.450 90 K HA 0.301 4.627 4.320 0.010 0.000 0.257 90 K C -0.768 176.103 176.600 0.452 0.000 0.953 90 K CA -0.421 56.093 56.287 0.378 0.000 0.844 90 K CB 1.055 33.699 32.500 0.240 0.000 1.103 90 K HN 0.480 nan 8.250 nan 0.000 0.429 91 E N 3.103 123.491 120.200 0.313 0.000 2.167 91 E HA 0.108 4.463 4.350 0.010 0.000 0.284 91 E C -0.753 175.968 176.600 0.201 0.000 1.016 91 E CA -0.212 56.332 56.400 0.241 0.000 0.817 91 E CB 1.606 31.389 29.700 0.138 0.000 1.080 91 E HN 0.484 nan 8.360 nan 0.000 0.397 92 E N 1.191 121.517 120.200 0.211 0.000 2.281 92 E HA 0.402 4.758 4.350 0.010 0.000 0.257 92 E C -0.454 176.182 176.600 0.061 0.000 0.971 92 E CA -0.748 55.744 56.400 0.153 0.000 0.839 92 E CB 1.090 30.938 29.700 0.245 0.000 1.238 92 E HN 0.345 nan 8.360 nan 0.000 0.412 93 K N 1.849 122.270 120.400 0.033 0.000 2.378 93 K HA 0.097 4.423 4.320 0.010 0.000 0.288 93 K C 0.161 176.737 176.600 -0.039 0.000 1.057 93 K CA 0.063 56.342 56.287 -0.013 0.000 0.971 93 K CB -0.519 31.976 32.500 -0.009 0.000 0.975 93 K HN 0.681 nan 8.250 nan 0.000 0.475 94 N N -1.179 117.466 118.700 -0.092 0.000 2.965 94 N HA -0.168 4.577 4.740 0.010 0.000 0.232 94 N C -0.138 175.271 175.510 -0.169 0.000 0.913 94 N CA 1.470 54.440 53.050 -0.133 0.000 0.981 94 N CB -1.535 36.891 38.487 -0.101 0.000 1.077 94 N HN 0.855 nan 8.380 nan 0.000 0.589 95 I N -0.034 120.454 120.570 -0.137 0.000 2.785 95 I HA 0.289 4.465 4.170 0.010 0.000 0.293 95 I C -1.252 174.785 176.117 -0.133 0.000 1.446 95 I CA -0.322 60.859 61.300 -0.198 0.000 1.028 95 I CB 2.016 39.848 38.000 -0.281 0.000 1.349 95 I HN -0.053 nan 8.210 nan 0.000 0.438 96 S N 5.642 121.268 115.700 -0.122 0.000 2.568 96 S HA 0.722 5.198 4.470 0.010 0.000 0.302 96 S C -1.207 173.373 174.600 -0.033 0.000 1.082 96 S CA -0.377 57.916 58.200 0.154 0.000 1.009 96 S CB 1.462 64.927 63.200 0.441 0.000 1.069 96 S HN 0.364 nan 8.310 nan 0.000 0.500 97 F N 1.734 121.927 119.950 0.405 0.000 2.477 97 F HA 0.473 5.008 4.527 0.014 0.000 0.335 97 F C -0.519 175.346 175.800 0.108 0.000 1.130 97 F CA -0.872 57.269 58.000 0.236 0.000 0.948 97 F CB 0.990 40.068 39.000 0.130 0.000 1.154 97 F HN 0.506 nan 8.300 nan 0.000 0.439 98 F N 5.336 125.122 119.950 -0.273 0.000 2.404 98 F HA 0.633 5.167 4.527 0.013 0.000 0.358 98 F C -0.580 175.166 175.800 -0.090 0.000 1.120 98 F CA -1.173 56.383 58.000 -0.740 0.000 1.144 98 F CB 0.319 38.646 39.000 -1.122 0.000 1.133 98 F HN 0.270 nan 8.300 nan 0.000 0.495 99 I N 7.137 127.376 120.570 -0.552 0.000 2.404 99 I HA 0.259 4.435 4.170 0.010 0.000 0.293 99 I C -1.051 174.670 176.117 -0.660 0.000 0.992 99 I CA -1.111 59.934 61.300 -0.425 0.000 1.149 99 I CB 1.727 39.463 38.000 -0.440 0.000 1.315 99 I HN 0.405 nan 8.210 nan 0.000 0.446 100 L N 7.042 127.843 121.223 -0.703 0.000 2.275 100 L HA 0.383 4.729 4.340 0.010 0.000 0.288 100 L C -0.479 175.975 176.870 -0.693 0.000 1.046 100 L CA 0.069 54.427 54.840 -0.804 0.000 0.805 100 L CB 0.277 41.590 42.059 -1.243 0.000 1.193 100 L HN 0.444 nan 8.230 nan 0.000 0.426 101 H N 5.679 124.476 119.070 -0.454 0.000 2.488 101 H HA 0.309 4.866 4.556 0.002 0.000 0.322 101 H C -1.202 173.887 175.328 -0.398 0.000 1.078 101 H CA -0.172 55.698 56.048 -0.297 0.000 1.260 101 H CB 0.926 30.558 29.762 -0.217 0.000 1.425 101 H HN 0.437 nan 8.280 nan 0.000 0.471 102 F N 1.709 121.627 119.950 -0.054 0.000 2.375 102 F HA 0.241 4.772 4.527 0.006 0.000 0.361 102 F C 0.465 176.274 175.800 0.016 0.000 1.117 102 F CA -0.522 57.465 58.000 -0.022 0.000 1.037 102 F CB 1.217 40.208 39.000 -0.015 0.000 1.192 102 F HN 0.437 nan 8.300 nan 0.000 0.452 103 E N 4.297 124.569 120.200 0.121 0.000 3.132 103 E HA 0.260 4.616 4.350 0.010 0.000 0.241 103 E C -2.268 174.364 176.600 0.053 0.000 1.196 103 E CA -1.438 55.007 56.400 0.075 0.000 0.869 103 E CB 1.052 30.767 29.700 0.025 0.000 1.387 103 E HN 0.370 nan 8.360 nan 0.000 0.393 104 P HA 0.316 nan 4.420 nan 0.000 0.301 104 P C -0.296 177.100 177.300 0.160 0.000 1.309 104 P CA -0.672 62.493 63.100 0.107 0.000 0.782 104 P CB 0.802 32.546 31.700 0.074 0.000 1.282 105 V N 0.801 120.804 119.914 0.148 0.000 2.470 105 V HA 0.074 4.200 4.120 0.010 0.000 0.276 105 V C 0.875 177.020 176.094 0.086 0.000 1.040 105 V CA -0.110 62.265 62.300 0.125 0.000 1.008 105 V CB -0.301 31.488 31.823 -0.058 0.000 0.990 105 V HN 0.303 nan 8.190 nan 0.000 0.477 106 L N 7.383 128.676 121.223 0.117 0.000 2.439 106 L HA 0.285 4.631 4.340 0.010 0.000 0.261 106 L C -1.131 175.769 176.870 0.050 0.000 1.153 106 L CA -1.574 53.312 54.840 0.078 0.000 0.808 106 L CB 1.293 43.403 42.059 0.086 0.000 1.126 106 L HN 0.422 nan 8.230 nan 0.000 0.460 107 P HA -0.118 nan 4.420 nan 0.000 0.218 107 P C 0.589 177.906 177.300 0.028 0.000 1.148 107 P CA 1.428 64.541 63.100 0.021 0.000 0.822 107 P CB 0.092 31.805 31.700 0.022 0.000 0.784 108 N N -0.994 117.733 118.700 0.045 0.000 2.515 108 N HA -0.068 4.678 4.740 0.010 0.000 0.185 108 N C 0.726 176.284 175.510 0.079 0.000 1.109 108 N CA 0.017 53.097 53.050 0.051 0.000 0.903 108 N CB -0.245 38.271 38.487 0.048 0.000 0.969 108 N HN 0.103 nan 8.380 nan 0.000 0.450 109 D N 0.825 121.291 120.400 0.109 0.000 2.378 109 D HA -0.085 4.561 4.640 0.010 0.000 0.222 109 D C 0.332 176.725 176.300 0.155 0.000 0.980 109 D CA 0.438 54.560 54.000 0.203 0.000 0.907 109 D CB -0.378 40.568 40.800 0.243 0.000 0.899 109 D HN 0.297 nan 8.370 nan 0.000 0.527 110 N N 0.330 119.059 118.700 0.048 0.000 2.294 110 N HA 0.157 4.903 4.740 0.010 0.000 0.248 110 N C 0.389 175.905 175.510 0.009 0.000 1.242 110 N CA 1.221 54.274 53.050 0.004 0.000 0.848 110 N CB 0.432 38.917 38.487 -0.003 0.000 1.084 110 N HN 0.153 nan 8.380 nan 0.000 0.457 111 G N 0.521 109.293 108.800 -0.046 0.000 2.346 111 G HA2 0.108 4.074 3.960 0.010 0.000 0.294 111 G HA3 0.108 4.074 3.960 0.010 0.000 0.294 111 G C -1.567 173.280 174.900 -0.087 0.000 1.294 111 G CA -0.699 44.337 45.100 -0.107 0.000 0.962 111 G HN 0.627 nan 8.290 nan 0.000 0.508 112 S N -0.506 115.103 115.700 -0.150 0.000 2.509 112 S HA 0.828 5.303 4.470 0.010 0.000 0.297 112 S C -1.255 173.282 174.600 -0.105 0.000 1.118 112 S CA -0.306 57.882 58.200 -0.021 0.000 1.074 112 S CB 1.188 64.385 63.200 -0.004 0.000 1.038 112 S HN 0.499 nan 8.310 nan 0.000 0.498 113 Y N 0.912 121.304 120.300 0.152 0.000 2.570 113 Y HA 0.692 5.250 4.550 0.013 0.000 0.345 113 Y C 0.272 176.418 175.900 0.409 0.000 1.014 113 Y CA -1.030 57.241 58.100 0.285 0.000 1.063 113 Y CB 1.602 40.215 38.460 0.256 0.000 1.272 113 Y HN 0.560 nan 8.280 nan 0.000 0.477 114 R N 1.319 122.179 120.500 0.601 0.000 2.604 114 R HA 0.732 5.078 4.340 0.010 0.000 0.281 114 R C -1.742 174.575 176.300 0.028 0.000 1.020 114 R CA -0.635 55.640 56.100 0.293 0.000 0.899 114 R CB 1.139 31.522 30.300 0.139 0.000 1.205 114 R HN 0.943 nan 8.270 nan 0.000 0.450 115 c N 2.107 120.437 118.600 -0.450 0.000 2.319 115 c HA 0.865 5.441 4.570 0.010 0.000 0.335 115 c C 0.135 174.034 174.090 -0.319 0.000 1.274 115 c CA -0.633 55.283 56.329 -0.690 0.000 1.806 115 c CB 0.589 42.360 42.510 -1.232 0.000 2.329 115 c HN 0.793 nan 8.230 nan 0.000 0.524 116 S N 2.227 117.781 115.700 -0.243 0.000 2.568 116 S HA 0.904 5.380 4.470 0.010 0.000 0.302 116 S C -0.598 173.909 174.600 -0.156 0.000 1.082 116 S CA -0.296 57.818 58.200 -0.144 0.000 1.009 116 S CB 1.690 64.843 63.200 -0.078 0.000 1.069 116 S HN 2.056 nan 8.310 nan 0.000 0.500 117 A N 2.021 124.797 122.820 -0.073 0.000 2.357 117 A HA 0.606 4.931 4.320 0.010 0.000 0.295 117 A C -0.690 176.946 177.584 0.086 0.000 1.121 117 A CA -0.779 51.239 52.037 -0.032 0.000 0.742 117 A CB 0.648 19.639 19.000 -0.015 0.000 1.181 117 A HN 0.774 nan 8.150 nan 0.000 0.454 118 N N 2.131 120.884 118.700 0.088 0.000 2.419 118 N HA 0.655 5.400 4.740 0.010 0.000 0.264 118 N C -1.269 174.363 175.510 0.203 0.000 1.031 118 N CA 0.377 53.495 53.050 0.112 0.000 0.951 118 N CB 0.947 39.496 38.487 0.103 0.000 1.101 118 N HN 0.625 nan 8.380 nan 0.000 0.488 119 F N -0.813 119.125 119.950 -0.020 0.000 2.654 119 F HA 0.354 4.888 4.527 0.010 0.000 0.308 119 F C 0.361 176.150 175.800 -0.018 0.000 1.108 119 F CA -0.928 57.058 58.000 -0.024 0.000 0.957 119 F CB 0.321 39.303 39.000 -0.030 0.000 1.309 119 F HN 0.395 nan 8.300 nan 0.000 0.446 120 Q N 1.708 121.475 119.800 -0.055 0.000 2.388 120 Q HA 0.172 4.517 4.340 0.010 0.000 0.346 120 Q C 1.358 177.186 176.000 -0.288 0.000 1.319 120 Q CA 2.574 58.293 55.803 -0.141 0.000 1.023 120 Q CB -2.755 25.961 28.738 -0.037 0.000 1.247 120 Q HN 2.948 nan 8.270 nan 0.000 0.411 121 S N -1.928 113.643 115.700 -0.216 0.000 1.703 121 S HA -0.302 4.174 4.470 0.010 0.000 0.232 121 S C 0.805 175.248 174.600 -0.262 0.000 0.865 121 S CA 1.441 59.526 58.200 -0.192 0.000 1.462 121 S CB -2.166 60.945 63.200 -0.149 0.000 1.879 121 S HN 1.497 nan 8.310 nan 0.000 0.532 122 N N 0.456 118.883 118.700 -0.455 0.000 2.267 122 N HA 0.489 5.234 4.740 0.010 0.000 0.226 122 N C -0.536 174.760 175.510 -0.356 0.000 1.314 122 N CA 0.664 53.434 53.050 -0.467 0.000 0.887 122 N CB 0.404 38.474 38.487 -0.695 0.000 1.120 122 N HN 0.703 nan 8.380 nan 0.000 0.440 123 L N 1.245 122.364 121.223 -0.174 0.000 2.455 123 L HA 0.523 4.869 4.340 0.010 0.000 0.264 123 L C -1.549 175.333 176.870 0.020 0.000 0.968 123 L CA -0.299 54.515 54.840 -0.043 0.000 0.827 123 L CB 1.740 43.771 42.059 -0.046 0.000 1.317 123 L HN 0.432 nan 8.230 nan 0.000 0.407 124 I N 4.390 125.000 120.570 0.067 0.000 2.389 124 I HA 0.402 4.577 4.170 0.010 0.000 0.288 124 I C -0.610 175.491 176.117 -0.026 0.000 0.999 124 I CA -0.473 60.850 61.300 0.039 0.000 1.129 124 I CB 1.518 39.566 38.000 0.079 0.000 1.288 124 I HN 0.482 nan 8.210 nan 0.000 0.444 125 E N 5.446 125.613 120.200 -0.055 0.000 2.113 125 E HA 0.261 4.617 4.350 0.010 0.000 0.273 125 E C -0.343 176.187 176.600 -0.117 0.000 0.924 125 E CA -0.313 56.041 56.400 -0.077 0.000 0.764 125 E CB 1.880 31.541 29.700 -0.065 0.000 1.104 125 E HN 0.630 nan 8.360 nan 0.000 0.406 126 S N 2.983 118.619 115.700 -0.106 0.000 2.614 126 S HA 0.170 4.646 4.470 0.010 0.000 0.265 126 S C 0.426 174.974 174.600 -0.088 0.000 1.303 126 S CA -0.646 57.494 58.200 -0.099 0.000 1.000 126 S CB 0.610 63.779 63.200 -0.052 0.000 0.935 126 S HN 0.410 nan 8.310 nan 0.000 0.551 127 H N 1.580 120.659 119.070 0.016 0.000 2.972 127 H HA 0.134 4.695 4.556 0.009 0.000 0.343 127 H C 0.906 176.286 175.328 0.086 0.000 1.054 127 H CA 0.826 56.900 56.048 0.043 0.000 1.412 127 H CB 0.378 30.166 29.762 0.043 0.000 1.385 127 H HN 0.865 nan 8.280 nan 0.000 0.600 128 S N 1.968 117.800 115.700 0.219 0.000 2.601 128 S HA 0.183 4.658 4.470 0.010 0.000 0.271 128 S C 0.433 175.174 174.600 0.235 0.000 1.305 128 S CA -0.783 57.549 58.200 0.220 0.000 1.022 128 S CB 1.798 65.097 63.200 0.164 0.000 0.940 128 S HN 0.616 nan 8.310 nan 0.000 0.525 129 T N 1.447 116.182 114.554 0.303 0.000 2.855 129 T HA 0.573 4.928 4.350 0.010 0.000 0.281 129 T C -0.798 174.035 174.700 0.221 0.000 1.007 129 T CA -0.450 61.803 62.100 0.255 0.000 1.009 129 T CB 0.915 69.990 68.868 0.345 0.000 0.983 129 T HN 0.753 nan 8.240 nan 0.000 0.455 130 T N 5.599 120.202 114.554 0.082 0.000 2.770 130 T HA 0.483 4.839 4.350 0.010 0.000 0.283 130 T C -0.272 174.309 174.700 -0.197 0.000 0.988 130 T CA -0.553 61.493 62.100 -0.089 0.000 0.957 130 T CB 0.561 69.269 68.868 -0.268 0.000 0.930 130 T HN 0.462 nan 8.240 nan 0.000 0.443 131 L N 4.057 125.177 121.223 -0.170 0.000 2.260 131 L HA 0.398 4.743 4.340 0.010 0.000 0.289 131 L C -0.828 175.830 176.870 -0.353 0.000 1.057 131 L CA -0.843 53.860 54.840 -0.229 0.000 0.811 131 L CB 0.220 42.140 42.059 -0.231 0.000 1.184 131 L HN 0.651 nan 8.230 nan 0.000 0.429 132 Y N 3.089 123.340 120.300 -0.082 0.000 2.454 132 Y HA 0.359 4.915 4.550 0.009 0.000 0.345 132 Y C 0.205 176.029 175.900 -0.127 0.000 0.970 132 Y CA -0.571 57.482 58.100 -0.079 0.000 1.204 132 Y CB 1.208 39.629 38.460 -0.065 0.000 1.122 132 Y HN 0.209 nan 8.280 nan 0.000 0.514 133 V N 2.978 122.895 119.914 0.005 0.000 2.483 133 V HA 0.545 4.671 4.120 0.010 0.000 0.295 133 V C 0.081 176.160 176.094 -0.024 0.000 1.035 133 V CA -0.652 61.612 62.300 -0.060 0.000 0.896 133 V CB 1.941 33.713 31.823 -0.084 0.000 0.986 133 V HN 0.757 nan 8.190 nan 0.000 0.447 134 T N 1.742 116.266 114.554 -0.050 0.000 2.893 134 T HA 0.443 4.799 4.350 0.010 0.000 0.291 134 T C -1.413 173.263 174.700 -0.040 0.000 1.028 134 T CA -0.561 61.516 62.100 -0.039 0.000 0.995 134 T CB 1.635 70.473 68.868 -0.051 0.000 1.051 134 T HN 0.712 nan 8.240 nan 0.000 0.470 135 D N 2.708 123.096 120.400 -0.020 0.000 2.441 135 D HA 0.524 5.169 4.640 0.010 0.000 0.231 135 D C -0.779 175.525 176.300 0.007 0.000 1.073 135 D CA -0.204 53.796 54.000 -0.000 0.000 0.850 135 D CB 0.950 41.755 40.800 0.010 0.000 1.062 135 D HN 0.561 nan 8.370 nan 0.000 0.524 136 V N 0.468 120.398 119.914 0.026 0.000 2.891 136 V HA 0.513 4.639 4.120 0.010 0.000 0.304 136 V C -0.260 175.939 176.094 0.174 0.000 1.171 136 V CA -1.204 61.126 62.300 0.050 0.000 0.943 136 V CB 1.705 33.525 31.823 -0.004 0.000 1.037 136 V HN 0.202 nan 8.190 nan 0.000 0.427 137 K N 4.727 125.210 120.400 0.138 0.000 2.298 137 K HA 0.575 4.901 4.320 0.010 0.000 0.280 137 K C -0.216 176.503 176.600 0.198 0.000 1.032 137 K CA -0.258 56.113 56.287 0.141 0.000 0.958 137 K CB 0.381 32.911 32.500 0.051 0.000 0.978 137 K HN 1.100 nan 8.250 nan 0.000 0.472 138 H N -1.399 117.668 119.070 -0.005 0.000 3.001 138 H HA 0.277 4.838 4.556 0.008 0.000 0.266 138 H C 0.847 176.173 175.328 -0.003 0.000 1.532 138 H CA 0.043 56.088 56.048 -0.005 0.000 1.187 138 H CB 0.198 29.956 29.762 -0.007 0.000 1.881 138 H HN 0.827 nan 8.280 nan 0.000 0.643 139 H N -2.593 116.495 119.070 0.031 0.000 1.452 139 H HA 0.019 4.580 4.556 0.010 0.000 0.090 139 H C 1.612 176.921 175.328 -0.032 0.000 0.627 139 H CA 3.892 59.923 56.048 -0.028 0.000 1.901 139 H CB -2.879 26.781 29.762 -0.169 0.000 2.257 139 H HN 3.135 nan 8.280 nan 0.000 0.961 140 H N 0.000 119.035 119.070 -0.059 0.000 2.539 140 H HA 0.000 4.562 4.556 0.010 0.000 0.296 140 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 140 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 140 H HN 0.000 nan 8.280 nan 0.000 0.496