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 1ncn_1_B DATA FIRST_RESID 0 DATA SEQUENCE MLKIQAYFNE TADLPcQFAN SQNQSLSELV VFWQDQENLV LNEVYLGKEK DATA SEQUENCE FDSVHSKYMG RTSFDSDSWT LRLHNLQIKD KGLYQcIIHH KKPTGMIRIH DATA SEQUENCE QMNSELSVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.324 176.300 0.040 0.000 1.140 0 M CA 0.000 55.318 55.300 0.029 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 L N 4.897 126.153 121.223 0.056 0.000 2.315 1 L HA 0.441 4.781 4.340 -0.000 0.000 0.283 1 L C -0.494 176.417 176.870 0.069 0.000 1.089 1 L CA 0.358 55.238 54.840 0.065 0.000 0.833 1 L CB 0.552 42.663 42.059 0.088 0.000 1.170 1 L HN 0.758 nan 8.230 nan 0.000 0.442 2 K N 6.003 126.434 120.400 0.052 0.000 2.263 2 K HA 0.501 4.821 4.320 -0.000 0.000 0.272 2 K C -0.645 175.976 176.600 0.036 0.000 1.033 2 K CA -0.585 55.730 56.287 0.047 0.000 0.884 2 K CB 1.800 34.319 32.500 0.032 0.000 1.107 2 K HN 0.388 nan 8.250 nan 0.000 0.460 3 I N 2.649 123.243 120.570 0.040 0.000 2.460 3 I HA 0.290 4.460 4.170 -0.000 0.000 0.298 3 I C -0.011 176.099 176.117 -0.011 0.000 0.989 3 I CA -0.617 60.691 61.300 0.014 0.000 1.173 3 I CB 1.583 39.593 38.000 0.017 0.000 1.338 3 I HN 0.568 nan 8.210 nan 0.000 0.456 4 Q N 3.058 122.828 119.800 -0.050 0.000 2.365 4 Q HA 0.844 5.184 4.340 -0.000 0.000 0.269 4 Q C -1.170 174.735 176.000 -0.158 0.000 1.061 4 Q CA -0.754 54.986 55.803 -0.105 0.000 0.816 4 Q CB 3.223 31.883 28.738 -0.131 0.000 1.325 4 Q HN 0.847 nan 8.270 nan 0.000 0.446 5 A N 1.898 124.597 122.820 -0.201 0.000 2.606 5 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 5 A C -2.079 175.371 177.584 -0.223 0.000 1.082 5 A CA -0.565 51.353 52.037 -0.198 0.000 0.685 5 A CB 0.915 19.860 19.000 -0.091 0.000 1.284 5 A HN 0.669 nan 8.150 nan 0.000 0.408 6 Y N -0.068 120.250 120.300 0.030 0.000 2.320 6 Y HA 0.464 5.014 4.550 0.000 0.000 0.324 6 Y C 0.489 176.438 175.900 0.082 0.000 1.190 6 Y CA -0.149 57.992 58.100 0.068 0.000 1.215 6 Y CB 1.027 39.522 38.460 0.058 0.000 1.221 6 Y HN 0.685 nan 8.280 nan 0.000 0.486 7 F N 3.709 123.779 119.950 0.201 0.000 2.629 7 F HA -0.106 4.421 4.527 -0.000 0.000 0.369 7 F C 1.230 177.087 175.800 0.095 0.000 1.125 7 F CA 0.776 58.845 58.000 0.115 0.000 1.330 7 F CB 0.083 39.141 39.000 0.098 0.000 1.071 7 F HN 0.823 nan 8.300 nan 0.000 0.595 8 N N 1.740 119.803 118.700 -1.062 0.000 2.741 8 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 8 N C -0.209 175.116 175.510 -0.308 0.000 1.112 8 N CA 0.928 53.474 53.050 -0.839 0.000 0.750 8 N CB -0.508 37.361 38.487 -1.032 0.000 1.119 8 N HN 0.819 nan 8.380 nan 0.000 0.561 9 E N -0.662 119.440 120.200 -0.163 0.000 2.762 9 E HA 0.409 4.759 4.350 -0.000 0.000 0.193 9 E C 0.266 176.826 176.600 -0.068 0.000 0.700 9 E CA -0.013 56.351 56.400 -0.060 0.000 1.196 9 E CB 0.742 30.460 29.700 0.030 0.000 1.804 9 E HN 0.323 nan 8.360 nan 0.000 0.381 10 T N -2.007 112.501 114.554 -0.076 0.000 2.906 10 T HA 0.780 5.130 4.350 -0.000 0.000 0.295 10 T C -1.014 173.596 174.700 -0.150 0.000 1.075 10 T CA -0.949 61.052 62.100 -0.165 0.000 1.005 10 T CB 1.831 70.522 68.868 -0.296 0.000 1.136 10 T HN 0.533 nan 8.240 nan 0.000 0.498 11 A N 1.351 124.051 122.820 -0.199 0.000 2.374 11 A HA 0.662 4.982 4.320 -0.000 0.000 0.305 11 A C -1.191 176.268 177.584 -0.209 0.000 1.053 11 A CA -0.833 51.101 52.037 -0.171 0.000 0.726 11 A CB 1.149 20.053 19.000 -0.161 0.000 1.229 11 A HN 0.799 nan 8.150 nan 0.000 0.431 12 D N 2.518 122.828 120.400 -0.151 0.000 2.396 12 D HA 0.347 4.987 4.640 -0.000 0.000 0.225 12 D C -0.633 175.610 176.300 -0.094 0.000 1.121 12 D CA 0.001 53.917 54.000 -0.140 0.000 0.853 12 D CB 1.243 41.991 40.800 -0.086 0.000 1.043 12 D HN 0.200 nan 8.370 nan 0.000 0.500 13 L N 5.832 126.960 121.223 -0.159 0.000 2.342 13 L HA 0.247 4.587 4.340 -0.000 0.000 0.285 13 L C -1.861 175.146 176.870 0.229 0.000 1.095 13 L CA -1.912 52.913 54.840 -0.025 0.000 0.843 13 L CB 0.231 42.173 42.059 -0.194 0.000 1.201 13 L HN 0.111 nan 8.230 nan 0.000 0.445 14 P HA 0.052 nan 4.420 nan 0.000 0.274 14 P C 0.269 177.880 177.300 0.518 0.000 1.231 14 P CA -0.278 63.044 63.100 0.371 0.000 0.790 14 P CB 1.736 33.570 31.700 0.223 0.000 0.951 15 c N 1.106 119.997 118.600 0.484 0.000 2.935 15 c HA 0.176 4.746 4.570 -0.000 0.000 0.308 15 c C 1.220 175.465 174.090 0.258 0.000 1.263 15 c CA 0.398 56.916 56.329 0.314 0.000 1.738 15 c CB -1.484 41.240 42.510 0.357 0.000 2.237 15 c HN 0.713 nan 8.230 nan 0.000 0.600 16 Q N -0.352 119.589 119.800 0.236 0.000 2.451 16 Q HA -0.242 4.098 4.340 -0.000 0.000 0.305 16 Q C -0.671 175.396 176.000 0.112 0.000 1.345 16 Q CA 0.432 56.339 55.803 0.174 0.000 0.854 16 Q CB -1.369 27.483 28.738 0.190 0.000 1.162 16 Q HN 0.713 nan 8.270 nan 0.000 0.440 17 F N -0.656 119.064 119.950 -0.384 0.000 2.404 17 F HA 0.580 5.107 4.527 -0.000 0.000 0.354 17 F C 0.763 176.202 175.800 -0.602 0.000 1.122 17 F CA -0.415 57.076 58.000 -0.849 0.000 1.080 17 F CB 0.927 39.075 39.000 -1.419 0.000 1.131 17 F HN 0.064 nan 8.300 nan 0.000 0.471 18 A N 4.577 126.894 122.820 -0.839 0.000 2.123 18 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 18 A C 1.262 178.253 177.584 -0.988 0.000 1.152 18 A CA 0.730 52.353 52.037 -0.690 0.000 0.728 18 A CB -0.997 17.792 19.000 -0.351 0.000 0.814 18 A HN 0.967 nan 8.150 nan 0.000 0.464 19 N N 0.137 117.638 118.700 -1.999 0.000 2.707 19 N HA -0.253 4.487 4.740 -0.000 0.000 0.253 19 N C 1.009 176.200 175.510 -0.531 0.000 0.998 19 N CA 0.312 52.536 53.050 -1.375 0.000 0.751 19 N CB -0.571 37.364 38.487 -0.920 0.000 0.920 19 N HN 0.636 nan 8.380 nan 0.000 0.539 20 S N -0.858 114.598 115.700 -0.407 0.000 2.440 20 S HA -0.190 4.279 4.470 -0.000 0.000 0.240 20 S C 1.360 175.879 174.600 -0.135 0.000 1.014 20 S CA 0.792 58.865 58.200 -0.210 0.000 0.980 20 S CB 0.160 63.271 63.200 -0.148 0.000 0.775 20 S HN 0.448 nan 8.310 nan 0.000 0.499 21 Q N 1.202 120.927 119.800 -0.125 0.000 2.403 21 Q HA 0.211 4.551 4.340 -0.000 0.000 0.203 21 Q C -0.138 175.823 176.000 -0.064 0.000 0.932 21 Q CA -0.093 55.665 55.803 -0.075 0.000 0.945 21 Q CB -0.415 28.286 28.738 -0.061 0.000 1.045 21 Q HN 0.603 nan 8.270 nan 0.000 0.511 22 N N 2.093 120.745 118.700 -0.080 0.000 2.696 22 N HA -0.176 4.564 4.740 -0.000 0.000 0.256 22 N C -0.782 174.729 175.510 0.001 0.000 1.031 22 N CA 0.689 53.717 53.050 -0.037 0.000 0.730 22 N CB -0.497 37.974 38.487 -0.027 0.000 0.894 22 N HN 0.476 nan 8.380 nan 0.000 0.544 23 Q N -0.025 119.790 119.800 0.025 0.000 2.227 23 Q HA 0.391 4.731 4.340 -0.000 0.000 0.245 23 Q C 0.530 176.603 176.000 0.122 0.000 0.926 23 Q CA -0.517 55.313 55.803 0.044 0.000 0.895 23 Q CB 1.125 29.861 28.738 -0.003 0.000 1.230 23 Q HN 0.441 nan 8.270 nan 0.000 0.450 24 S N 0.676 116.428 115.700 0.087 0.000 2.586 24 S HA 0.134 4.604 4.470 -0.000 0.000 0.274 24 S C 0.759 175.433 174.600 0.123 0.000 1.281 24 S CA -0.660 57.597 58.200 0.096 0.000 1.035 24 S CB 0.857 64.088 63.200 0.052 0.000 0.962 24 S HN 0.629 nan 8.310 nan 0.000 0.512 25 L N 3.061 124.356 121.223 0.120 0.000 2.127 25 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 25 L C 2.707 179.605 176.870 0.047 0.000 1.089 25 L CA 2.406 57.314 54.840 0.113 0.000 0.757 25 L CB -1.337 40.747 42.059 0.041 0.000 0.899 25 L HN 1.029 nan 8.230 nan 0.000 0.434 26 S N -1.828 113.887 115.700 0.025 0.000 2.537 26 S HA -0.152 4.318 4.470 -0.000 0.000 0.240 26 S C 1.452 176.043 174.600 -0.015 0.000 0.981 26 S CA 1.145 59.341 58.200 -0.007 0.000 0.948 26 S CB -0.528 62.674 63.200 0.003 0.000 0.759 26 S HN 0.663 nan 8.310 nan 0.000 0.531 27 E N 0.184 120.397 120.200 0.023 0.000 2.481 27 E HA 0.326 4.676 4.350 -0.000 0.000 0.198 27 E C -0.074 176.566 176.600 0.067 0.000 1.027 27 E CA -0.054 56.385 56.400 0.064 0.000 0.900 27 E CB 0.286 30.041 29.700 0.091 0.000 0.993 27 E HN 0.546 nan 8.360 nan 0.000 0.482 28 L N 0.519 121.743 121.223 0.002 0.000 2.303 28 L HA 0.524 4.863 4.340 -0.000 0.000 0.266 28 L C -0.426 176.346 176.870 -0.163 0.000 1.011 28 L CA -1.217 53.606 54.840 -0.027 0.000 0.818 28 L CB 2.097 44.182 42.059 0.043 0.000 1.326 28 L HN -0.258 nan 8.230 nan 0.000 0.435 29 V N 1.974 121.778 119.914 -0.183 0.000 2.409 29 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 29 V C -0.367 175.534 176.094 -0.321 0.000 1.017 29 V CA -0.574 61.523 62.300 -0.339 0.000 0.841 29 V CB 1.927 33.516 31.823 -0.389 0.000 1.003 29 V HN 0.408 nan 8.190 nan 0.000 0.426 30 V N 5.706 125.398 119.914 -0.370 0.000 2.370 30 V HA 0.555 4.675 4.120 -0.000 0.000 0.283 30 V C -0.472 175.408 176.094 -0.357 0.000 1.023 30 V CA -0.405 61.699 62.300 -0.325 0.000 0.857 30 V CB 1.196 32.841 31.823 -0.298 0.000 0.985 30 V HN 0.594 nan 8.190 nan 0.000 0.443 31 F N 2.894 122.773 119.950 -0.119 0.000 2.497 31 F HA 0.747 5.274 4.527 -0.000 0.000 0.331 31 F C -0.499 175.199 175.800 -0.171 0.000 1.060 31 F CA -1.312 56.671 58.000 -0.028 0.000 0.989 31 F CB 1.985 41.005 39.000 0.033 0.000 1.245 31 F HN 0.412 nan 8.300 nan 0.000 0.486 32 W N 1.678 123.139 121.300 0.270 0.000 3.132 32 W HA 0.525 5.185 4.660 0.000 0.000 0.337 32 W C -1.328 175.269 176.519 0.130 0.000 1.082 32 W CA -0.608 56.832 57.345 0.158 0.000 1.242 32 W CB 1.471 30.985 29.460 0.090 0.000 1.354 32 W HN 0.387 nan 8.180 nan 0.000 0.461 33 Q N 1.164 121.157 119.800 0.322 0.000 2.423 33 Q HA 0.603 4.943 4.340 -0.000 0.000 0.278 33 Q C -0.666 175.431 176.000 0.162 0.000 1.097 33 Q CA -1.053 54.873 55.803 0.205 0.000 0.809 33 Q CB 2.720 31.519 28.738 0.102 0.000 1.391 33 Q HN 0.364 nan 8.270 nan 0.000 0.428 34 D N 0.288 120.740 120.400 0.086 0.000 2.506 34 D HA 0.003 4.643 4.640 -0.000 0.000 0.272 34 D C 0.716 176.935 176.300 -0.135 0.000 1.214 34 D CA -0.427 53.472 54.000 -0.168 0.000 1.067 34 D CB 0.500 41.255 40.800 -0.074 0.000 1.117 34 D HN 0.636 nan 8.370 nan 0.000 0.578 35 Q N -0.773 118.899 119.800 -0.214 0.000 2.297 35 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 35 Q C 0.905 176.871 176.000 -0.057 0.000 0.981 35 Q CA 1.275 57.008 55.803 -0.117 0.000 0.876 35 Q CB -0.131 28.538 28.738 -0.115 0.000 0.921 35 Q HN 0.601 nan 8.270 nan 0.000 0.446 36 E N 0.107 120.285 120.200 -0.038 0.000 2.465 36 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 36 E C -0.246 176.361 176.600 0.012 0.000 1.053 36 E CA -0.273 56.120 56.400 -0.011 0.000 0.869 36 E CB 0.328 30.021 29.700 -0.011 0.000 0.977 36 E HN 0.264 nan 8.360 nan 0.000 0.483 37 N N 0.596 119.305 118.700 0.015 0.000 2.776 37 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 37 N C -0.667 174.881 175.510 0.064 0.000 1.112 37 N CA 0.695 53.759 53.050 0.022 0.000 0.733 37 N CB -1.459 37.027 38.487 -0.001 0.000 1.097 37 N HN 0.240 nan 8.380 nan 0.000 0.558 38 L N 0.787 122.084 121.223 0.124 0.000 2.312 38 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 38 L C 0.941 177.968 176.870 0.261 0.000 1.070 38 L CA -0.769 54.201 54.840 0.216 0.000 0.805 38 L CB 1.264 43.472 42.059 0.247 0.000 1.174 38 L HN -0.231 nan 8.230 nan 0.000 0.434 39 V N 4.303 124.374 119.914 0.263 0.000 2.530 39 V HA 0.049 4.169 4.120 -0.000 0.000 0.282 39 V C 1.208 177.483 176.094 0.302 0.000 1.048 39 V CA -0.246 62.212 62.300 0.263 0.000 0.997 39 V CB 1.574 33.550 31.823 0.254 0.000 0.987 39 V HN 0.634 nan 8.190 nan 0.000 0.477 40 L N 3.076 124.392 121.223 0.154 0.000 2.145 40 L HA 0.252 4.592 4.340 -0.000 0.000 0.201 40 L C 0.823 177.771 176.870 0.130 0.000 1.075 40 L CA 1.143 55.929 54.840 -0.090 0.000 0.773 40 L CB -0.354 41.521 42.059 -0.306 0.000 0.936 40 L HN 0.847 nan 8.230 nan 0.000 0.451 41 N N -0.915 117.925 118.700 0.234 0.000 2.598 41 N HA 0.190 4.929 4.740 -0.000 0.000 0.263 41 N C -1.474 174.220 175.510 0.306 0.000 1.254 41 N CA -0.438 52.766 53.050 0.257 0.000 0.863 41 N CB 2.125 40.685 38.487 0.122 0.000 1.586 41 N HN 0.038 nan 8.380 nan 0.000 0.491 42 E N 2.266 122.578 120.200 0.187 0.000 2.281 42 E HA 0.340 4.689 4.350 -0.000 0.000 0.266 42 E C -1.624 174.929 176.600 -0.077 0.000 0.893 42 E CA -0.671 55.764 56.400 0.059 0.000 0.798 42 E CB 1.435 31.225 29.700 0.150 0.000 1.245 42 E HN 0.301 nan 8.360 nan 0.000 0.410 43 V N 5.586 125.392 119.914 -0.181 0.000 2.270 43 V HA 0.150 4.270 4.120 -0.000 0.000 0.263 43 V C -0.601 175.406 176.094 -0.144 0.000 1.066 43 V CA -0.618 61.580 62.300 -0.169 0.000 0.857 43 V CB -0.290 31.376 31.823 -0.261 0.000 1.099 43 V HN 0.596 nan 8.190 nan 0.000 0.476 44 Y N 5.220 125.401 120.300 -0.198 0.000 2.486 44 Y HA 0.422 4.972 4.550 -0.000 0.000 0.348 44 Y C 1.003 176.840 175.900 -0.105 0.000 1.000 44 Y CA -0.777 57.221 58.100 -0.170 0.000 1.253 44 Y CB 0.342 38.718 38.460 -0.140 0.000 1.140 44 Y HN 0.609 nan 8.280 nan 0.000 0.526 45 L N 6.178 127.148 121.223 -0.422 0.000 3.829 45 L HA -0.395 3.945 4.340 -0.000 0.000 0.440 45 L C 1.217 178.034 176.870 -0.088 0.000 1.192 45 L CA 0.985 55.672 54.840 -0.256 0.000 0.848 45 L CB -1.886 39.999 42.059 -0.290 0.000 1.744 45 L HN 1.096 nan 8.230 nan 0.000 0.920 46 G N -1.449 107.313 108.800 -0.063 0.000 2.254 46 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.225 46 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.225 46 G C 0.255 175.146 174.900 -0.014 0.000 1.003 46 G CA 0.365 45.452 45.100 -0.022 0.000 0.622 46 G HN 0.430 nan 8.290 nan 0.000 0.507 47 K N 1.021 121.413 120.400 -0.014 0.000 2.203 47 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 47 K C -0.263 176.288 176.600 -0.082 0.000 0.944 47 K CA -0.785 55.481 56.287 -0.035 0.000 0.829 47 K CB 1.817 34.302 32.500 -0.026 0.000 1.125 47 K HN 0.252 nan 8.250 nan 0.000 0.430 48 E N 2.173 122.278 120.200 -0.159 0.000 2.376 48 E HA 0.008 4.358 4.350 -0.000 0.000 0.266 48 E C -0.628 175.692 176.600 -0.467 0.000 1.009 48 E CA 0.313 56.533 56.400 -0.300 0.000 0.902 48 E CB 0.976 30.444 29.700 -0.387 0.000 0.972 48 E HN 0.238 nan 8.360 nan 0.000 0.439 49 K N 2.735 122.910 120.400 -0.375 0.000 2.259 49 K HA 0.293 4.613 4.320 -0.000 0.000 0.252 49 K C -0.480 175.980 176.600 -0.233 0.000 0.936 49 K CA -0.423 55.693 56.287 -0.285 0.000 0.810 49 K CB 0.753 33.196 32.500 -0.096 0.000 1.143 49 K HN 0.471 nan 8.250 nan 0.000 0.427 50 F N 1.403 121.379 119.950 0.042 0.000 2.706 50 F HA 0.074 4.601 4.527 -0.000 0.000 0.313 50 F C 0.682 176.512 175.800 0.049 0.000 1.096 50 F CA -0.573 57.460 58.000 0.056 0.000 1.219 50 F CB 0.906 39.931 39.000 0.043 0.000 1.051 50 F HN 0.624 nan 8.300 nan 0.000 0.568 51 D N 0.146 120.657 120.400 0.185 0.000 2.182 51 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 51 D C 1.700 178.070 176.300 0.117 0.000 0.986 51 D CA 1.438 55.506 54.000 0.112 0.000 0.847 51 D CB -0.078 40.748 40.800 0.043 0.000 0.942 51 D HN 0.025 nan 8.370 nan 0.000 0.467 52 S N -0.665 115.134 115.700 0.165 0.000 2.603 52 S HA 0.158 4.628 4.470 -0.000 0.000 0.232 52 S C 0.259 174.979 174.600 0.200 0.000 1.016 52 S CA -0.369 57.924 58.200 0.154 0.000 0.976 52 S CB 1.217 64.506 63.200 0.148 0.000 0.921 52 S HN -0.045 nan 8.310 nan 0.000 0.516 53 V N 4.369 124.431 119.914 0.246 0.000 2.446 53 V HA 0.090 4.210 4.120 -0.000 0.000 0.276 53 V C 0.701 176.937 176.094 0.237 0.000 1.030 53 V CA -0.370 62.103 62.300 0.288 0.000 1.033 53 V CB -0.192 31.818 31.823 0.312 0.000 0.993 53 V HN 0.496 nan 8.190 nan 0.000 0.477 54 H N 4.267 123.466 119.070 0.214 0.000 2.852 54 H HA -0.001 4.555 4.556 -0.000 0.000 0.362 54 H C 1.474 176.837 175.328 0.060 0.000 1.122 54 H CA 0.765 56.885 56.048 0.120 0.000 1.419 54 H CB 1.271 31.100 29.762 0.112 0.000 1.401 54 H HN 0.777 nan 8.280 nan 0.000 0.609 55 S N 3.467 119.119 115.700 -0.079 0.000 2.447 55 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 55 S C 1.764 176.440 174.600 0.127 0.000 1.006 55 S CA 1.097 59.309 58.200 0.019 0.000 0.957 55 S CB -0.164 62.985 63.200 -0.085 0.000 0.773 55 S HN 0.764 nan 8.310 nan 0.000 0.507 56 K N 0.588 121.174 120.400 0.311 0.000 2.442 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.198 56 K C 1.119 177.582 176.600 -0.229 0.000 1.044 56 K CA 1.242 57.467 56.287 -0.104 0.000 0.948 56 K CB -0.438 31.788 32.500 -0.457 0.000 0.762 56 K HN 0.571 nan 8.250 nan 0.000 0.472 57 Y N -0.632 119.746 120.300 0.131 0.000 2.444 57 Y HA 0.253 4.803 4.550 -0.000 0.000 0.252 57 Y C 0.480 176.395 175.900 0.026 0.000 1.091 57 Y CA -1.284 56.865 58.100 0.081 0.000 1.276 57 Y CB 0.433 38.962 38.460 0.115 0.000 1.170 57 Y HN -0.015 nan 8.280 nan 0.000 0.517 58 M N 0.725 120.393 119.600 0.113 0.000 2.261 58 M HA 0.147 4.627 4.480 -0.000 0.000 0.350 58 M C 1.339 177.604 176.300 -0.059 0.000 1.343 58 M CA 1.185 56.449 55.300 -0.059 0.000 1.003 58 M CB -0.089 32.432 32.600 -0.130 0.000 1.848 58 M HN 0.516 nan 8.290 nan 0.000 0.456 59 G N 4.021 112.756 108.800 -0.107 0.000 2.284 59 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.247 59 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.247 59 G C 1.046 175.921 174.900 -0.042 0.000 1.012 59 G CA 0.500 45.553 45.100 -0.079 0.000 0.618 59 G HN 0.668 nan 8.290 nan 0.000 0.521 60 R N 1.056 121.576 120.500 0.034 0.000 2.317 60 R HA 0.231 4.571 4.340 -0.000 0.000 0.208 60 R C 0.912 177.325 176.300 0.188 0.000 0.914 60 R CA 1.039 57.200 56.100 0.102 0.000 1.060 60 R CB 0.354 30.747 30.300 0.155 0.000 1.015 60 R HN 0.606 nan 8.270 nan 0.000 0.498 61 T N -2.659 111.974 114.554 0.131 0.000 2.912 61 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 61 T C -0.381 174.405 174.700 0.143 0.000 1.030 61 T CA -0.758 61.414 62.100 0.120 0.000 1.020 61 T CB 2.400 71.277 68.868 0.016 0.000 1.056 61 T HN -0.109 nan 8.240 nan 0.000 0.480 62 S N 1.131 116.912 115.700 0.135 0.000 2.603 62 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 62 S C -1.840 172.826 174.600 0.110 0.000 1.168 62 S CA -0.794 57.496 58.200 0.150 0.000 0.963 62 S CB 0.675 64.024 63.200 0.248 0.000 1.078 62 S HN 0.684 nan 8.310 nan 0.000 0.477 63 F N 3.883 123.810 119.950 -0.040 0.000 2.420 63 F HA 0.620 5.146 4.527 -0.000 0.000 0.342 63 F C -0.292 175.475 175.800 -0.055 0.000 1.113 63 F CA -0.962 57.006 58.000 -0.054 0.000 1.059 63 F CB 1.378 40.379 39.000 0.001 0.000 1.128 63 F HN 0.566 nan 8.300 nan 0.000 0.475 64 D N 3.009 122.918 120.400 -0.819 0.000 2.461 64 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 64 D C 0.749 176.397 176.300 -1.088 0.000 1.094 64 D CA -0.098 53.482 54.000 -0.700 0.000 0.868 64 D CB 1.225 41.803 40.800 -0.369 0.000 1.062 64 D HN 0.488 nan 8.370 nan 0.000 0.530 65 S N 2.573 117.682 115.700 -0.984 0.000 2.419 65 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 65 S C 1.287 175.410 174.600 -0.795 0.000 1.019 65 S CA 0.835 58.446 58.200 -0.981 0.000 0.982 65 S CB -0.065 62.810 63.200 -0.542 0.000 0.789 65 S HN 0.422 nan 8.310 nan 0.000 0.490 66 D N 1.950 122.077 120.400 -0.455 0.000 2.178 66 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 66 D C 2.025 178.236 176.300 -0.147 0.000 0.980 66 D CA 1.693 55.545 54.000 -0.246 0.000 0.842 66 D CB -0.228 40.480 40.800 -0.153 0.000 0.948 66 D HN 0.717 nan 8.370 nan 0.000 0.472 67 S N -2.192 113.401 115.700 -0.178 0.000 2.603 67 S HA 0.089 4.559 4.470 -0.000 0.000 0.232 67 S C -0.072 174.660 174.600 0.220 0.000 1.016 67 S CA -0.590 57.636 58.200 0.043 0.000 0.976 67 S CB -0.396 62.809 63.200 0.009 0.000 0.921 67 S HN 0.304 nan 8.310 nan 0.000 0.516 68 W N 1.664 122.911 121.300 -0.088 0.000 5.822 68 W HA -0.170 4.490 4.660 0.000 0.000 0.422 68 W C -0.413 176.260 176.519 0.256 0.000 1.673 68 W CA 0.414 57.821 57.345 0.104 0.000 0.989 68 W CB -2.421 27.195 29.460 0.260 0.000 2.899 68 W HN 0.216 nan 8.180 nan 0.000 1.375 69 T N 1.226 115.857 114.554 0.129 0.000 2.912 69 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 69 T C -0.894 173.839 174.700 0.055 0.000 1.052 69 T CA -0.902 61.322 62.100 0.207 0.000 0.996 69 T CB 2.039 70.932 68.868 0.041 0.000 1.070 69 T HN 0.019 nan 8.240 nan 0.000 0.465 70 L N 3.063 124.141 121.223 -0.241 0.000 2.296 70 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 70 L C 0.052 176.667 176.870 -0.425 0.000 1.023 70 L CA -0.530 53.984 54.840 -0.542 0.000 0.812 70 L CB 0.977 42.052 42.059 -1.639 0.000 1.223 70 L HN 0.546 nan 8.230 nan 0.000 0.421 71 R N 4.736 125.068 120.500 -0.280 0.000 2.255 71 R HA 0.530 4.870 4.340 -0.000 0.000 0.326 71 R C -1.447 174.653 176.300 -0.333 0.000 0.986 71 R CA -0.780 55.127 56.100 -0.323 0.000 0.847 71 R CB 1.031 31.137 30.300 -0.323 0.000 1.111 71 R HN 0.627 nan 8.270 nan 0.000 0.452 72 L N 4.887 125.898 121.223 -0.354 0.000 2.272 72 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 72 L C -1.146 175.595 176.870 -0.216 0.000 1.032 72 L CA -0.203 54.504 54.840 -0.222 0.000 0.810 72 L CB 0.822 42.721 42.059 -0.268 0.000 1.205 72 L HN 0.714 nan 8.230 nan 0.000 0.422 73 H N 3.012 122.045 119.070 -0.062 0.000 2.517 73 H HA 0.374 4.930 4.556 -0.000 0.000 0.346 73 H C 0.331 175.633 175.328 -0.043 0.000 1.222 73 H CA -0.033 55.984 56.048 -0.052 0.000 1.314 73 H CB 0.409 30.146 29.762 -0.042 0.000 1.609 73 H HN 0.771 nan 8.280 nan 0.000 0.571 74 N N 0.444 119.184 118.700 0.067 0.000 2.688 74 N HA -0.198 4.542 4.740 -0.000 0.000 0.258 74 N C -1.071 174.409 175.510 -0.049 0.000 1.016 74 N CA -0.443 52.591 53.050 -0.028 0.000 0.747 74 N CB -0.640 37.846 38.487 -0.002 0.000 0.895 74 N HN 0.376 nan 8.380 nan 0.000 0.543 75 L N 1.084 122.261 121.223 -0.077 0.000 2.514 75 L HA 0.014 4.354 4.340 -0.000 0.000 0.280 75 L C 0.786 177.656 176.870 0.000 0.000 1.223 75 L CA 0.549 55.375 54.840 -0.023 0.000 0.864 75 L CB 0.535 42.587 42.059 -0.011 0.000 1.118 75 L HN 0.341 nan 8.230 nan 0.000 0.494 76 Q N 2.363 122.242 119.800 0.131 0.000 2.348 76 Q HA 0.304 4.644 4.340 -0.000 0.000 0.271 76 Q C 0.904 177.065 176.000 0.269 0.000 1.067 76 Q CA -0.849 55.105 55.803 0.252 0.000 0.839 76 Q CB 2.332 31.172 28.738 0.169 0.000 1.354 76 Q HN 0.489 nan 8.270 nan 0.000 0.447 77 I N 0.979 121.723 120.570 0.290 0.000 2.315 77 I HA -0.269 3.900 4.170 -0.000 0.000 0.251 77 I C 1.539 177.728 176.117 0.121 0.000 1.125 77 I CA 1.635 63.034 61.300 0.165 0.000 1.392 77 I CB -0.450 37.584 38.000 0.058 0.000 1.065 77 I HN 0.521 nan 8.210 nan 0.000 0.424 78 K N 0.278 120.746 120.400 0.113 0.000 2.432 78 K HA -0.092 4.228 4.320 -0.000 0.000 0.196 78 K C 1.246 177.918 176.600 0.120 0.000 1.038 78 K CA 0.509 56.848 56.287 0.087 0.000 0.986 78 K CB -0.023 32.511 32.500 0.057 0.000 0.782 78 K HN 0.277 nan 8.250 nan 0.000 0.485 79 D N 2.178 122.677 120.400 0.165 0.000 2.350 79 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 79 D C 0.259 176.735 176.300 0.294 0.000 0.968 79 D CA 0.767 54.918 54.000 0.251 0.000 0.894 79 D CB 0.026 40.963 40.800 0.228 0.000 0.909 79 D HN 0.372 nan 8.370 nan 0.000 0.520 80 K N 0.368 120.883 120.400 0.192 0.000 2.448 80 K HA 0.370 4.690 4.320 -0.000 0.000 0.278 80 K C 0.570 177.251 176.600 0.135 0.000 1.009 80 K CA -0.084 56.308 56.287 0.174 0.000 0.995 80 K CB 1.074 33.638 32.500 0.107 0.000 0.917 80 K HN -0.008 nan 8.250 nan 0.000 0.481 81 G N 1.281 110.162 108.800 0.135 0.000 2.352 81 G HA2 0.183 4.143 3.960 -0.000 0.000 0.283 81 G HA3 0.183 4.143 3.960 -0.000 0.000 0.283 81 G C -2.062 172.813 174.900 -0.041 0.000 1.308 81 G CA -0.895 44.204 45.100 -0.003 0.000 0.892 81 G HN 0.590 nan 8.290 nan 0.000 0.504 82 L N 0.025 121.152 121.223 -0.160 0.000 2.334 82 L HA 0.856 5.196 4.340 -0.000 0.000 0.277 82 L C -0.936 175.725 176.870 -0.349 0.000 1.075 82 L CA -0.709 54.065 54.840 -0.110 0.000 0.804 82 L CB 0.789 42.812 42.059 -0.058 0.000 1.174 82 L HN 0.573 nan 8.230 nan 0.000 0.438 83 Y N 2.326 122.686 120.300 0.100 0.000 2.602 83 Y HA 0.638 5.188 4.550 -0.000 0.000 0.342 83 Y C -0.461 175.527 175.900 0.147 0.000 1.029 83 Y CA -0.633 57.553 58.100 0.142 0.000 1.080 83 Y CB 1.790 40.359 38.460 0.182 0.000 1.284 83 Y HN 0.576 nan 8.280 nan 0.000 0.485 84 Q N 1.021 121.013 119.800 0.319 0.000 2.309 84 Q HA 0.508 4.848 4.340 -0.000 0.000 0.273 84 Q C -2.034 173.967 176.000 0.003 0.000 1.040 84 Q CA -0.594 55.295 55.803 0.143 0.000 0.834 84 Q CB 2.201 30.974 28.738 0.059 0.000 1.345 84 Q HN 0.870 nan 8.270 nan 0.000 0.414 85 c N 5.595 124.062 118.600 -0.222 0.000 2.295 85 c HA 0.712 5.282 4.570 -0.000 0.000 0.331 85 c C -0.558 173.336 174.090 -0.327 0.000 1.280 85 c CA -0.314 55.626 56.329 -0.650 0.000 1.746 85 c CB -0.464 41.568 42.510 -0.798 0.000 2.328 85 c HN 0.754 nan 8.230 nan 0.000 0.521 86 I N 7.144 127.536 120.570 -0.296 0.000 2.466 86 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 86 I C -0.572 175.450 176.117 -0.158 0.000 1.026 86 I CA -0.354 60.864 61.300 -0.137 0.000 1.078 86 I CB 1.516 39.550 38.000 0.058 0.000 1.249 86 I HN 0.464 nan 8.210 nan 0.000 0.429 87 I N 5.406 125.809 120.570 -0.277 0.000 2.465 87 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 87 I C -0.869 175.041 176.117 -0.344 0.000 1.014 87 I CA -0.560 60.543 61.300 -0.328 0.000 1.093 87 I CB 1.717 39.324 38.000 -0.655 0.000 1.267 87 I HN 0.536 nan 8.210 nan 0.000 0.431 88 H N 2.824 121.814 119.070 -0.133 0.000 2.622 88 H HA 0.384 4.940 4.556 -0.000 0.000 0.363 88 H C -0.947 174.380 175.328 -0.002 0.000 1.151 88 H CA -0.614 55.408 56.048 -0.044 0.000 1.184 88 H CB 1.624 31.383 29.762 -0.005 0.000 1.643 88 H HN 0.521 nan 8.280 nan 0.000 0.531 89 H N 1.682 120.786 119.070 0.056 0.000 2.517 89 H HA 0.254 4.810 4.556 -0.000 0.000 0.317 89 H C -0.404 174.935 175.328 0.018 0.000 1.080 89 H CA -1.062 54.996 56.048 0.017 0.000 1.301 89 H CB 0.790 30.564 29.762 0.019 0.000 1.425 89 H HN 0.427 nan 8.280 nan 0.000 0.471 90 K N 4.271 124.711 120.400 0.067 0.000 2.270 90 K HA 0.136 4.456 4.320 -0.000 0.000 0.276 90 K C -0.935 175.527 176.600 -0.229 0.000 1.023 90 K CA -0.438 55.794 56.287 -0.093 0.000 0.955 90 K CB 0.528 32.952 32.500 -0.125 0.000 0.975 90 K HN 0.694 nan 8.250 nan 0.000 0.471 91 K N 2.928 123.233 120.400 -0.159 0.000 2.443 91 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 91 K C -2.286 174.269 176.600 -0.074 0.000 0.972 91 K CA -2.113 54.080 56.287 -0.156 0.000 0.833 91 K CB 1.512 33.924 32.500 -0.146 0.000 1.317 91 K HN 0.164 nan 8.250 nan 0.000 0.441 92 P HA -0.219 nan 4.420 nan 0.000 0.219 92 P C -0.324 176.969 177.300 -0.011 0.000 1.153 92 P CA 1.403 64.487 63.100 -0.026 0.000 0.865 92 P CB 0.144 31.830 31.700 -0.023 0.000 0.788 93 T N -0.734 113.812 114.554 -0.015 0.000 3.135 93 T HA 0.557 4.907 4.350 -0.000 0.000 0.357 93 T C -0.072 174.627 174.700 -0.002 0.000 1.112 93 T CA -0.010 62.089 62.100 -0.002 0.000 1.290 93 T CB 0.942 69.810 68.868 -0.001 0.000 1.018 93 T HN 0.324 nan 8.240 nan 0.000 0.527 94 G N 2.650 111.452 108.800 0.004 0.000 2.352 94 G HA2 0.105 4.065 3.960 -0.000 0.000 0.324 94 G HA3 0.105 4.065 3.960 -0.000 0.000 0.324 94 G C -1.452 173.446 174.900 -0.004 0.000 1.249 94 G CA -0.871 44.232 45.100 0.006 0.000 1.053 94 G HN 0.602 nan 8.290 nan 0.000 0.492 95 M N -0.566 119.041 119.600 0.012 0.000 2.667 95 M HA 0.736 5.215 4.480 -0.000 0.000 0.286 95 M C -0.966 175.409 176.300 0.126 0.000 1.270 95 M CA -0.727 54.600 55.300 0.044 0.000 0.826 95 M CB 2.725 35.303 32.600 -0.037 0.000 1.743 95 M HN 0.454 nan 8.290 nan 0.000 0.460 96 I N 1.019 121.704 120.570 0.191 0.000 2.478 96 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 96 I C -0.521 175.679 176.117 0.139 0.000 1.042 96 I CA -0.616 60.774 61.300 0.150 0.000 1.067 96 I CB 2.093 40.143 38.000 0.083 0.000 1.233 96 I HN 0.609 nan 8.210 nan 0.000 0.431 97 R N 6.548 127.068 120.500 0.033 0.000 2.401 97 R HA 0.301 4.641 4.340 -0.000 0.000 0.299 97 R C 0.690 176.903 176.300 -0.146 0.000 1.064 97 R CA 0.282 56.220 56.100 -0.270 0.000 1.000 97 R CB 0.510 30.670 30.300 -0.233 0.000 0.973 97 R HN 0.819 nan 8.270 nan 0.000 0.438 98 I N -0.167 120.295 120.570 -0.181 0.000 4.338 98 I HA 0.361 4.530 4.170 -0.000 0.000 0.329 98 I C -0.468 175.638 176.117 -0.018 0.000 1.378 98 I CA -0.405 60.856 61.300 -0.065 0.000 1.170 98 I CB 0.535 38.526 38.000 -0.014 0.000 1.206 98 I HN 0.514 nan 8.210 nan 0.000 0.432 99 H N 1.496 120.409 119.070 -0.262 0.000 3.093 99 H HA 0.452 5.008 4.556 -0.000 0.000 0.312 99 H C -2.081 173.091 175.328 -0.259 0.000 1.213 99 H CA -0.195 55.712 56.048 -0.236 0.000 1.366 99 H CB 1.908 31.476 29.762 -0.324 0.000 1.998 99 H HN 0.319 nan 8.280 nan 0.000 0.522 100 Q N 2.464 121.892 119.800 -0.620 0.000 2.377 100 Q HA 0.540 4.880 4.340 -0.000 0.000 0.279 100 Q C -1.440 174.320 176.000 -0.401 0.000 1.049 100 Q CA -1.037 54.556 55.803 -0.350 0.000 0.825 100 Q CB 3.425 32.026 28.738 -0.229 0.000 1.401 100 Q HN 0.529 nan 8.270 nan 0.000 0.404 101 M N 2.015 121.521 119.600 -0.157 0.000 2.294 101 M HA 0.421 4.901 4.480 -0.000 0.000 0.280 101 M C -2.208 174.098 176.300 0.010 0.000 1.085 101 M CA -0.277 54.991 55.300 -0.053 0.000 0.969 101 M CB 1.972 34.626 32.600 0.089 0.000 1.770 101 M HN 0.484 nan 8.290 nan 0.000 0.485 102 N N 1.777 120.495 118.700 0.030 0.000 2.472 102 N HA 0.751 5.490 4.740 -0.000 0.000 0.289 102 N C -1.330 174.252 175.510 0.120 0.000 1.156 102 N CA -0.488 52.606 53.050 0.074 0.000 0.940 102 N CB 1.902 40.414 38.487 0.041 0.000 1.200 102 N HN 0.696 nan 8.380 nan 0.000 0.511 103 S N -0.149 115.655 115.700 0.173 0.000 2.540 103 S HA 0.242 4.711 4.470 -0.000 0.000 0.275 103 S C -0.882 173.835 174.600 0.195 0.000 1.123 103 S CA -0.829 57.485 58.200 0.190 0.000 0.907 103 S CB 2.388 65.739 63.200 0.252 0.000 1.081 103 S HN 0.532 nan 8.310 nan 0.000 0.476 104 E N 2.442 122.729 120.200 0.146 0.000 2.102 104 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 104 E C -1.463 175.219 176.600 0.137 0.000 0.894 104 E CA -0.694 55.785 56.400 0.131 0.000 0.746 104 E CB 0.723 30.469 29.700 0.077 0.000 1.129 104 E HN 0.465 nan 8.360 nan 0.000 0.416 105 L N 3.608 124.954 121.223 0.204 0.000 2.292 105 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 105 L C -0.983 175.956 176.870 0.114 0.000 1.065 105 L CA 0.094 55.027 54.840 0.156 0.000 0.806 105 L CB 1.616 43.803 42.059 0.212 0.000 1.175 105 L HN 0.310 nan 8.230 nan 0.000 0.431 106 S N 3.901 119.633 115.700 0.053 0.000 2.473 106 S HA 0.688 5.158 4.470 -0.000 0.000 0.307 106 S C -0.834 173.774 174.600 0.015 0.000 1.094 106 S CA -0.614 57.606 58.200 0.033 0.000 1.070 106 S CB 1.684 64.886 63.200 0.003 0.000 1.019 106 S HN 0.425 nan 8.310 nan 0.000 0.480 107 V N 4.874 124.816 119.914 0.047 0.000 2.350 107 V HA 0.402 4.522 4.120 -0.000 0.000 0.285 107 V C -0.396 175.747 176.094 0.082 0.000 1.014 107 V CA -0.629 61.712 62.300 0.069 0.000 0.831 107 V CB 0.887 32.787 31.823 0.128 0.000 1.000 107 V HN 0.731 nan 8.190 nan 0.000 0.433 108 L N 4.292 125.561 121.223 0.076 0.000 2.307 108 L HA 0.817 5.157 4.340 -0.000 0.000 0.282 108 L C 0.593 177.609 176.870 0.243 0.000 1.051 108 L CA -0.240 54.678 54.840 0.130 0.000 0.804 108 L CB 1.485 43.605 42.059 0.101 0.000 1.197 108 L HN 0.709 nan 8.230 nan 0.000 0.431 109 A N 0.000 122.904 122.820 0.140 0.000 2.254 109 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 109 A CA 0.000 52.077 52.037 0.066 0.000 0.836 109 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486