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 1s7v_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.134 176.117 0.028 0.000 1.063 1 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 2 Q N 6.584 126.447 119.800 0.105 0.000 2.332 2 Q HA 0.429 4.768 4.340 -0.003 0.000 0.263 2 Q C -0.970 175.136 176.000 0.176 0.000 0.979 2 Q CA -0.038 55.882 55.803 0.195 0.000 0.885 2 Q CB 1.080 29.914 28.738 0.160 0.000 1.218 2 Q HN 0.452 nan 8.270 nan 0.000 0.405 3 K N 1.735 122.285 120.400 0.251 0.000 2.422 3 K HA 0.389 4.707 4.320 -0.003 0.000 0.251 3 K C -0.921 175.773 176.600 0.157 0.000 0.933 3 K CA -0.668 55.725 56.287 0.177 0.000 0.798 3 K CB 2.044 34.638 32.500 0.157 0.000 1.238 3 K HN 0.431 nan 8.250 nan 0.000 0.428 4 T N 3.994 118.606 114.554 0.096 0.000 2.897 4 T HA 0.213 4.561 4.350 -0.003 0.000 0.294 4 T C -2.291 172.419 174.700 0.016 0.000 1.004 4 T CA -1.276 60.848 62.100 0.040 0.000 1.106 4 T CB 0.607 69.509 68.868 0.056 0.000 0.949 4 T HN 0.349 nan 8.240 nan 0.000 0.520 5 P HA 0.150 nan 4.420 nan 0.000 0.276 5 P C -0.692 176.621 177.300 0.022 0.000 1.230 5 P CA -0.526 62.577 63.100 0.005 0.000 0.776 5 P CB 0.656 32.252 31.700 -0.174 0.000 0.888 6 Q N 2.464 122.294 119.800 0.050 0.000 2.222 6 Q HA 0.548 4.887 4.340 -0.003 0.000 0.252 6 Q C 0.066 176.079 176.000 0.023 0.000 0.926 6 Q CA -0.483 55.340 55.803 0.033 0.000 0.899 6 Q CB 1.623 30.379 28.738 0.030 0.000 1.250 6 Q HN 0.486 nan 8.270 nan 0.000 0.441 7 I N 1.439 122.034 120.570 0.040 0.000 2.533 7 I HA 0.313 4.481 4.170 -0.003 0.000 0.290 7 I C -0.303 175.887 176.117 0.121 0.000 1.056 7 I CA -0.664 60.674 61.300 0.063 0.000 1.057 7 I CB 1.962 39.990 38.000 0.046 0.000 1.240 7 I HN 0.279 nan 8.210 nan 0.000 0.423 8 Q N 4.766 124.689 119.800 0.205 0.000 2.333 8 Q HA 0.661 4.999 4.340 -0.003 0.000 0.267 8 Q C -1.290 174.935 176.000 0.376 0.000 1.012 8 Q CA -0.838 55.151 55.803 0.310 0.000 0.824 8 Q CB 3.503 32.457 28.738 0.360 0.000 1.290 8 Q HN 0.419 nan 8.270 nan 0.000 0.449 9 V N 3.370 123.488 119.914 0.340 0.000 2.555 9 V HA 0.685 4.804 4.120 -0.003 0.000 0.302 9 V C -0.996 175.352 176.094 0.422 0.000 1.038 9 V CA -0.748 61.682 62.300 0.216 0.000 0.887 9 V CB 0.735 32.656 31.823 0.164 0.000 0.991 9 V HN 0.804 nan 8.190 nan 0.000 0.434 10 Y N 1.258 121.605 120.300 0.079 0.000 2.721 10 Y HA 0.613 5.161 4.550 -0.003 0.000 0.357 10 Y C -0.616 175.237 175.900 -0.079 0.000 1.183 10 Y CA -1.064 57.131 58.100 0.158 0.000 1.231 10 Y CB 0.589 39.144 38.460 0.159 0.000 1.390 10 Y HN 0.628 nan 8.280 nan 0.000 0.488 11 S N 2.027 117.824 115.700 0.161 0.000 2.565 11 S HA 0.445 4.913 4.470 -0.003 0.000 0.290 11 S C 0.787 175.427 174.600 0.066 0.000 1.150 11 S CA -0.402 57.786 58.200 -0.019 0.000 1.058 11 S CB 2.154 65.453 63.200 0.165 0.000 1.032 11 S HN 1.085 nan 8.310 nan 0.000 0.510 12 R N 1.228 121.664 120.500 -0.107 0.000 2.083 12 R HA -0.085 4.253 4.340 -0.003 0.000 0.237 12 R C -0.100 176.029 176.300 -0.286 0.000 1.137 12 R CA 1.432 57.372 56.100 -0.266 0.000 0.951 12 R CB -0.268 29.716 30.300 -0.526 0.000 0.851 12 R HN 0.866 nan 8.270 nan 0.000 0.434 13 H N -0.711 118.408 119.070 0.083 0.000 2.621 13 H HA 0.351 4.905 4.556 -0.003 0.000 0.360 13 H C -2.378 173.015 175.328 0.107 0.000 1.163 13 H CA -2.701 53.391 56.048 0.072 0.000 1.194 13 H CB 1.535 31.320 29.762 0.038 0.000 1.649 13 H HN 0.045 nan 8.280 nan 0.000 0.532 14 P HA -0.055 nan 4.420 nan 0.000 0.258 14 P C -2.448 174.955 177.300 0.172 0.000 1.172 14 P CA -0.582 62.622 63.100 0.173 0.000 0.762 14 P CB -0.192 31.578 31.700 0.117 0.000 0.764 15 P HA 0.199 nan 4.420 nan 0.000 0.282 15 P C -0.482 176.890 177.300 0.122 0.000 1.274 15 P CA 0.168 63.397 63.100 0.215 0.000 0.770 15 P CB 0.996 32.940 31.700 0.407 0.000 0.867 16 E N 2.933 123.172 120.200 0.065 0.000 2.238 16 E HA 0.237 4.585 4.350 -0.003 0.000 0.267 16 E C -0.378 176.230 176.600 0.014 0.000 0.887 16 E CA -0.902 55.518 56.400 0.034 0.000 0.769 16 E CB 1.068 30.775 29.700 0.012 0.000 1.187 16 E HN 0.321 nan 8.360 nan 0.000 0.416 17 N N 1.153 119.868 118.700 0.026 0.000 2.454 17 N HA 0.096 4.834 4.740 -0.003 0.000 0.254 17 N C 0.642 176.148 175.510 -0.006 0.000 1.228 17 N CA 1.294 54.356 53.050 0.021 0.000 0.900 17 N CB 0.880 39.392 38.487 0.041 0.000 1.089 17 N HN 0.832 nan 8.380 nan 0.000 0.449 18 G N 0.527 109.316 108.800 -0.019 0.000 2.179 18 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.257 18 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.257 18 G C 0.023 174.893 174.900 -0.049 0.000 1.010 18 G CA 0.918 46.002 45.100 -0.026 0.000 0.736 18 G HN 0.778 nan 8.290 nan 0.000 0.513 19 K N 0.236 120.587 120.400 -0.083 0.000 2.579 19 K HA 0.575 4.893 4.320 -0.003 0.000 0.250 19 K C -2.775 173.747 176.600 -0.131 0.000 0.952 19 K CA -2.268 53.968 56.287 -0.084 0.000 0.857 19 K CB 2.127 34.593 32.500 -0.058 0.000 1.123 19 K HN -0.076 nan 8.250 nan 0.000 0.433 20 P HA -0.089 nan 4.420 nan 0.000 0.259 20 P C -1.068 176.192 177.300 -0.067 0.000 1.155 20 P CA 0.431 63.472 63.100 -0.098 0.000 0.759 20 P CB 0.344 32.019 31.700 -0.042 0.000 0.753 21 N N 2.544 121.196 118.700 -0.080 0.000 3.039 21 N HA 0.484 5.222 4.740 -0.003 0.000 0.257 21 N C -1.751 173.896 175.510 0.228 0.000 1.497 21 N CA -0.490 52.601 53.050 0.067 0.000 0.861 21 N CB 1.398 39.829 38.487 -0.093 0.000 1.479 21 N HN -0.015 nan 8.380 nan 0.000 0.547 22 I N 1.992 122.710 120.570 0.247 0.000 2.498 22 I HA 0.398 4.566 4.170 -0.003 0.000 0.290 22 I C -0.623 175.441 176.117 -0.088 0.000 1.032 22 I CA -0.653 60.724 61.300 0.129 0.000 1.073 22 I CB 1.415 39.389 38.000 -0.042 0.000 1.251 22 I HN 0.441 nan 8.210 nan 0.000 0.426 23 L N 7.473 128.407 121.223 -0.482 0.000 2.295 23 L HA 0.514 4.852 4.340 -0.003 0.000 0.285 23 L C -0.508 176.007 176.870 -0.592 0.000 1.035 23 L CA 0.038 54.311 54.840 -0.945 0.000 0.806 23 L CB 0.771 41.828 42.059 -1.669 0.000 1.214 23 L HN 0.435 nan 8.230 nan 0.000 0.426 24 N N 3.330 121.621 118.700 -0.682 0.000 2.361 24 N HA 0.414 5.153 4.740 -0.003 0.000 0.302 24 N C -1.427 173.747 175.510 -0.560 0.000 1.074 24 N CA -0.331 52.336 53.050 -0.639 0.000 0.850 24 N CB 1.887 39.749 38.487 -1.041 0.000 1.228 24 N HN 0.628 nan 8.380 nan 0.000 0.491 25 c N 3.762 122.209 118.600 -0.254 0.000 2.356 25 c HA 0.421 4.989 4.570 -0.003 0.000 0.324 25 c C -1.105 173.057 174.090 0.119 0.000 1.167 25 c CA -0.754 55.533 56.329 -0.070 0.000 1.420 25 c CB -1.410 41.057 42.510 -0.072 0.000 2.036 25 c HN 0.657 nan 8.230 nan 0.000 0.435 26 Y N 6.061 126.424 120.300 0.106 0.000 2.385 26 Y HA 0.658 5.206 4.550 -0.003 0.000 0.341 26 Y C -0.617 175.396 175.900 0.188 0.000 0.965 26 Y CA -0.636 57.581 58.100 0.196 0.000 1.180 26 Y CB 1.114 39.768 38.460 0.323 0.000 1.139 26 Y HN 0.525 nan 8.280 nan 0.000 0.502 27 V N 6.518 126.443 119.914 0.018 0.000 2.417 27 V HA 0.615 4.734 4.120 -0.003 0.000 0.291 27 V C -0.129 176.022 176.094 0.095 0.000 1.024 27 V CA -0.421 61.883 62.300 0.007 0.000 0.861 27 V CB 1.424 33.248 31.823 0.001 0.000 0.985 27 V HN 0.873 nan 8.190 nan 0.000 0.436 28 T N 0.775 115.372 114.554 0.071 0.000 2.887 28 T HA 0.601 4.950 4.350 -0.003 0.000 0.292 28 T C -0.227 174.586 174.700 0.189 0.000 1.087 28 T CA -0.642 61.511 62.100 0.090 0.000 1.009 28 T CB 1.863 70.631 68.868 -0.168 0.000 1.203 28 T HN 0.626 nan 8.240 nan 0.000 0.518 29 Q N -0.567 119.278 119.800 0.074 0.000 2.489 29 Q HA -0.164 4.175 4.340 -0.003 0.000 0.259 29 Q C -0.659 175.410 176.000 0.116 0.000 0.934 29 Q CA 0.780 56.621 55.803 0.062 0.000 1.131 29 Q CB -2.361 26.415 28.738 0.062 0.000 1.472 29 Q HN 0.760 nan 8.270 nan 0.000 0.560 30 F N -1.506 118.495 119.950 0.086 0.000 2.440 30 F HA 0.848 5.373 4.527 -0.003 0.000 0.328 30 F C 0.222 176.177 175.800 0.258 0.000 1.070 30 F CA -1.002 56.991 58.000 -0.013 0.000 1.011 30 F CB 1.207 40.002 39.000 -0.341 0.000 1.226 30 F HN 0.026 nan 8.300 nan 0.000 0.491 31 H N 1.622 120.887 119.070 0.326 0.000 3.086 31 H HA 0.359 4.914 4.556 -0.003 0.000 0.353 31 H C -3.193 172.368 175.328 0.388 0.000 1.134 31 H CA -1.791 54.458 56.048 0.335 0.000 1.248 31 H CB 3.033 32.932 29.762 0.229 0.000 1.878 31 H HN 0.507 nan 8.280 nan 0.000 0.527 32 P HA 0.228 nan 4.420 nan 0.000 0.277 32 P C -2.340 174.862 177.300 -0.162 0.000 1.271 32 P CA -1.433 61.365 63.100 -0.502 0.000 0.795 32 P CB 0.867 32.383 31.700 -0.306 0.000 1.101 33 P HA -0.120 nan 4.420 nan 0.000 0.221 33 P C 0.730 178.062 177.300 0.054 0.000 1.150 33 P CA 1.208 64.025 63.100 -0.472 0.000 0.800 33 P CB -0.523 30.491 31.700 -1.143 0.000 0.787 34 H N 0.930 119.941 119.070 -0.098 0.000 3.216 34 H HA 0.097 4.651 4.556 -0.002 0.000 0.283 34 H C 0.027 175.335 175.328 -0.034 0.000 0.921 34 H CA 1.004 57.008 56.048 -0.072 0.000 1.419 34 H CB -0.614 29.077 29.762 -0.117 0.000 1.460 34 H HN 0.059 nan 8.280 nan 0.000 0.553 35 I N 4.282 124.904 120.570 0.087 0.000 2.984 35 I HA 0.194 4.362 4.170 -0.003 0.000 0.303 35 I C -1.254 174.835 176.117 -0.046 0.000 1.381 35 I CA -0.588 60.719 61.300 0.012 0.000 0.988 35 I CB 2.132 39.965 38.000 -0.278 0.000 1.307 35 I HN 0.539 nan 8.210 nan 0.000 0.460 36 E N 5.883 126.055 120.200 -0.045 0.000 2.234 36 E HA 0.649 4.998 4.350 -0.003 0.000 0.266 36 E C -1.441 175.114 176.600 -0.075 0.000 0.877 36 E CA -0.465 55.904 56.400 -0.051 0.000 0.758 36 E CB 2.622 32.311 29.700 -0.018 0.000 1.170 36 E HN 0.342 nan 8.360 nan 0.000 0.415 37 I N 2.813 123.338 120.570 -0.075 0.000 2.468 37 I HA 0.230 4.398 4.170 -0.003 0.000 0.285 37 I C -0.686 175.389 176.117 -0.071 0.000 1.039 37 I CA -0.640 60.613 61.300 -0.078 0.000 1.074 37 I CB 1.645 39.597 38.000 -0.081 0.000 1.228 37 I HN 0.330 nan 8.210 nan 0.000 0.436 38 Q N 6.466 126.224 119.800 -0.070 0.000 2.309 38 Q HA 0.686 5.025 4.340 -0.003 0.000 0.264 38 Q C -0.997 174.953 176.000 -0.084 0.000 1.008 38 Q CA -0.782 54.979 55.803 -0.070 0.000 0.853 38 Q CB 3.178 31.881 28.738 -0.058 0.000 1.314 38 Q HN 0.552 nan 8.270 nan 0.000 0.448 39 M N 2.887 122.434 119.600 -0.089 0.000 2.404 39 M HA 0.553 5.031 4.480 -0.003 0.000 0.338 39 M C -1.005 175.249 176.300 -0.076 0.000 1.150 39 M CA -0.552 54.686 55.300 -0.102 0.000 1.016 39 M CB 1.283 33.803 32.600 -0.134 0.000 1.672 39 M HN 0.383 nan 8.290 nan 0.000 0.448 40 L N 2.087 123.267 121.223 -0.072 0.000 2.388 40 L HA 0.660 4.998 4.340 -0.003 0.000 0.264 40 L C -0.634 176.228 176.870 -0.014 0.000 0.998 40 L CA -0.767 54.042 54.840 -0.050 0.000 0.817 40 L CB 2.285 44.294 42.059 -0.082 0.000 1.338 40 L HN 0.602 nan 8.230 nan 0.000 0.414 41 K N 2.112 122.495 120.400 -0.028 0.000 2.471 41 K HA 0.321 4.640 4.320 -0.003 0.000 0.252 41 K C -0.582 175.957 176.600 -0.102 0.000 0.938 41 K CA -0.558 55.659 56.287 -0.118 0.000 0.796 41 K CB 1.124 33.586 32.500 -0.063 0.000 1.161 41 K HN 0.676 nan 8.250 nan 0.000 0.425 42 N N 2.678 121.305 118.700 -0.121 0.000 2.701 42 N HA -0.232 4.506 4.740 -0.003 0.000 0.250 42 N C 0.552 176.056 175.510 -0.010 0.000 1.046 42 N CA 1.695 54.718 53.050 -0.046 0.000 0.733 42 N CB -1.190 37.268 38.487 -0.048 0.000 0.973 42 N HN 1.098 nan 8.380 nan 0.000 0.541 43 G N -1.774 107.023 108.800 -0.004 0.000 2.179 43 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.260 43 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.260 43 G C 0.051 174.945 174.900 -0.010 0.000 0.977 43 G CA 0.874 45.977 45.100 0.004 0.000 0.641 43 G HN 0.685 nan 8.290 nan 0.000 0.533 44 K N 0.982 121.372 120.400 -0.016 0.000 2.164 44 K HA 0.610 4.928 4.320 -0.003 0.000 0.258 44 K C 0.593 177.182 176.600 -0.018 0.000 0.951 44 K CA -0.869 55.409 56.287 -0.014 0.000 0.844 44 K CB 0.656 33.151 32.500 -0.008 0.000 1.099 44 K HN 0.094 nan 8.250 nan 0.000 0.435 45 K N 3.416 123.804 120.400 -0.020 0.000 2.530 45 K HA -0.018 4.300 4.320 -0.003 0.000 0.280 45 K C -0.191 176.399 176.600 -0.016 0.000 1.004 45 K CA 0.479 56.751 56.287 -0.025 0.000 1.071 45 K CB 0.089 32.573 32.500 -0.026 0.000 0.876 45 K HN 0.532 nan 8.250 nan 0.000 0.487 46 I N 6.559 127.117 120.570 -0.019 0.000 2.474 46 I HA 0.014 4.182 4.170 -0.003 0.000 0.287 46 I C -0.909 175.196 176.117 -0.019 0.000 1.048 46 I CA -1.741 59.557 61.300 -0.004 0.000 1.383 46 I CB 0.994 38.994 38.000 -0.002 0.000 1.412 46 I HN 0.599 nan 8.210 nan 0.000 0.531 47 P HA -0.199 nan 4.420 nan 0.000 0.208 47 P C 0.416 177.697 177.300 -0.032 0.000 1.189 47 P CA 1.388 64.479 63.100 -0.015 0.000 0.931 47 P CB 0.144 31.842 31.700 -0.002 0.000 0.783 48 K N 0.400 120.780 120.400 -0.034 0.000 2.535 48 K HA 0.274 4.592 4.320 -0.003 0.000 0.242 48 K C -0.742 175.798 176.600 -0.100 0.000 1.210 48 K CA -0.372 55.883 56.287 -0.053 0.000 1.178 48 K CB -0.244 32.237 32.500 -0.032 0.000 1.778 48 K HN -0.130 nan 8.250 nan 0.000 0.372 49 V N 3.843 123.689 119.914 -0.113 0.000 2.370 49 V HA 0.017 4.135 4.120 -0.003 0.000 0.257 49 V C 0.382 176.347 176.094 -0.215 0.000 1.064 49 V CA -0.146 62.054 62.300 -0.167 0.000 0.975 49 V CB 0.255 32.000 31.823 -0.129 0.000 1.067 49 V HN 0.462 nan 8.190 nan 0.000 0.485 50 E N 4.115 124.091 120.200 -0.374 0.000 2.373 50 E HA 0.291 4.639 4.350 -0.003 0.000 0.267 50 E C -0.381 176.028 176.600 -0.317 0.000 1.032 50 E CA -0.413 55.754 56.400 -0.389 0.000 0.889 50 E CB 1.537 30.886 29.700 -0.585 0.000 0.984 50 E HN 0.430 nan 8.360 nan 0.000 0.425 51 M N 1.857 121.373 119.600 -0.140 0.000 2.456 51 M HA 0.136 4.614 4.480 -0.003 0.000 0.324 51 M C -0.254 176.060 176.300 0.022 0.000 1.124 51 M CA -0.460 54.812 55.300 -0.047 0.000 0.959 51 M CB 1.701 34.277 32.600 -0.040 0.000 1.692 51 M HN 0.458 nan 8.290 nan 0.000 0.444 52 S N 1.837 117.588 115.700 0.085 0.000 2.645 52 S HA 0.484 4.952 4.470 -0.003 0.000 0.266 52 S C -0.628 174.020 174.600 0.079 0.000 1.258 52 S CA -0.837 57.429 58.200 0.110 0.000 0.990 52 S CB 0.459 63.760 63.200 0.170 0.000 0.967 52 S HN 0.670 nan 8.310 nan 0.000 0.556 53 D N 1.439 121.878 120.400 0.065 0.000 2.424 53 D HA 0.114 4.752 4.640 -0.003 0.000 0.244 53 D C 0.118 176.437 176.300 0.031 0.000 1.134 53 D CA -0.061 53.962 54.000 0.038 0.000 0.881 53 D CB 0.194 41.008 40.800 0.023 0.000 1.191 53 D HN 0.572 nan 8.370 nan 0.000 0.445 54 M N 2.370 121.994 119.600 0.041 0.000 2.734 54 M HA -0.039 4.439 4.480 -0.003 0.000 0.356 54 M C -0.196 176.129 176.300 0.042 0.000 1.790 54 M CA 0.428 55.770 55.300 0.071 0.000 1.231 54 M CB -0.703 31.939 32.600 0.070 0.000 2.102 54 M HN 0.141 nan 8.290 nan 0.000 0.463 55 S N 3.990 119.602 115.700 -0.146 0.000 2.766 55 S HA 0.973 5.441 4.470 -0.003 0.000 0.307 55 S C -1.122 173.206 174.600 -0.453 0.000 1.121 55 S CA -0.655 57.292 58.200 -0.420 0.000 0.980 55 S CB 0.839 63.612 63.200 -0.711 0.000 1.159 55 S HN 0.591 nan 8.310 nan 0.000 0.546 56 F N -0.362 119.288 119.950 -0.501 0.000 2.693 56 F HA 0.733 5.258 4.527 -0.003 0.000 0.309 56 F C -0.333 175.448 175.800 -0.032 0.000 1.129 56 F CA -1.044 56.741 58.000 -0.358 0.000 0.948 56 F CB 0.670 39.264 39.000 -0.675 0.000 1.315 56 F HN 0.501 nan 8.300 nan 0.000 0.447 57 S N 0.675 116.567 115.700 0.321 0.000 2.707 57 S HA 0.462 4.930 4.470 -0.003 0.000 0.276 57 S C 0.425 175.056 174.600 0.050 0.000 1.179 57 S CA -0.573 57.739 58.200 0.186 0.000 0.992 57 S CB 1.499 64.776 63.200 0.130 0.000 1.030 57 S HN 0.690 nan 8.310 nan 0.000 0.554 58 K N 0.633 120.979 120.400 -0.090 0.000 2.439 58 K HA 0.055 4.374 4.320 -0.003 0.000 0.197 58 K C 0.877 177.192 176.600 -0.474 0.000 1.041 58 K CA 1.094 57.223 56.287 -0.263 0.000 0.970 58 K CB -0.514 31.866 32.500 -0.200 0.000 0.773 58 K HN 0.800 nan 8.250 nan 0.000 0.479 59 D N -1.818 118.402 120.400 -0.300 0.000 2.325 59 D HA -0.083 4.555 4.640 -0.003 0.000 0.225 59 D C -0.159 176.027 176.300 -0.189 0.000 1.096 59 D CA -0.358 53.468 54.000 -0.290 0.000 0.844 59 D CB -0.375 40.366 40.800 -0.099 0.000 0.925 59 D HN 0.375 nan 8.370 nan 0.000 0.513 60 W N -0.338 120.920 121.300 -0.071 0.000 1.440 60 W HA -0.269 4.390 4.660 -0.002 0.000 0.242 60 W C -0.066 176.181 176.519 -0.453 0.000 0.991 60 W CA 0.296 57.442 57.345 -0.332 0.000 0.407 60 W CB -2.387 26.886 29.460 -0.312 0.000 1.999 60 W HN 0.041 nan 8.180 nan 0.000 1.219 61 S N 1.301 116.968 115.700 -0.055 0.000 2.549 61 S HA 0.485 4.954 4.470 -0.003 0.000 0.279 61 S C -0.250 174.237 174.600 -0.189 0.000 1.321 61 S CA -0.515 57.631 58.200 -0.089 0.000 1.054 61 S CB 0.646 63.852 63.200 0.010 0.000 0.899 61 S HN 0.066 nan 8.310 nan 0.000 0.497 62 F N 1.907 121.749 119.950 -0.181 0.000 2.406 62 F HA 0.501 5.027 4.527 -0.002 0.000 0.327 62 F C 0.445 176.097 175.800 -0.247 0.000 1.153 62 F CA -0.315 57.485 58.000 -0.334 0.000 1.218 62 F CB 0.562 39.085 39.000 -0.794 0.000 1.215 62 F HN 0.731 nan 8.300 nan 0.000 0.570 63 Y N 0.264 120.619 120.300 0.092 0.000 2.625 63 Y HA 0.823 5.372 4.550 -0.003 0.000 0.338 63 Y C -1.612 174.485 175.900 0.330 0.000 1.123 63 Y CA -1.742 56.463 58.100 0.174 0.000 1.046 63 Y CB 1.546 40.086 38.460 0.132 0.000 1.299 63 Y HN 0.587 nan 8.280 nan 0.000 0.464 64 I N 2.286 123.200 120.570 0.574 0.000 2.842 64 I HA 0.511 4.679 4.170 -0.003 0.000 0.297 64 I C -2.294 174.098 176.117 0.459 0.000 1.380 64 I CA -1.105 60.461 61.300 0.444 0.000 1.018 64 I CB 2.341 40.542 38.000 0.335 0.000 1.311 64 I HN 0.801 nan 8.210 nan 0.000 0.439 65 L N 6.980 128.431 121.223 0.381 0.000 2.342 65 L HA 0.847 5.185 4.340 -0.003 0.000 0.276 65 L C -0.702 176.287 176.870 0.197 0.000 0.997 65 L CA -0.072 54.965 54.840 0.329 0.000 0.838 65 L CB 1.268 43.497 42.059 0.284 0.000 1.224 65 L HN 0.617 nan 8.230 nan 0.000 0.416 66 A N 3.886 126.776 122.820 0.118 0.000 2.306 66 A HA 0.749 5.068 4.320 -0.003 0.000 0.314 66 A C -0.933 176.660 177.584 0.016 0.000 1.164 66 A CA -0.102 51.947 52.037 0.019 0.000 0.822 66 A CB 0.192 19.169 19.000 -0.038 0.000 1.130 66 A HN 1.012 nan 8.150 nan 0.000 0.496 67 H N -1.250 117.757 119.070 -0.105 0.000 3.008 67 H HA 0.870 5.425 4.556 -0.003 0.000 0.354 67 H C -0.764 174.481 175.328 -0.140 0.000 1.252 67 H CA -0.217 55.733 56.048 -0.164 0.000 1.117 67 H CB 1.741 31.411 29.762 -0.153 0.000 1.857 67 H HN 0.627 nan 8.280 nan 0.000 0.547 68 T N 0.328 114.840 114.554 -0.070 0.000 2.885 68 T HA 0.175 4.524 4.350 -0.003 0.000 0.322 68 T C -1.293 173.420 174.700 0.022 0.000 1.387 68 T CA -0.864 61.192 62.100 -0.074 0.000 1.041 68 T CB 1.653 70.444 68.868 -0.129 0.000 1.287 68 T HN 0.701 nan 8.240 nan 0.000 0.491 69 E N 2.241 122.490 120.200 0.081 0.000 2.392 69 E HA 0.445 4.793 4.350 -0.003 0.000 0.264 69 E C -0.753 175.987 176.600 0.234 0.000 1.024 69 E CA 0.295 56.782 56.400 0.146 0.000 0.903 69 E CB 0.421 30.181 29.700 0.100 0.000 0.963 69 E HN 0.485 nan 8.360 nan 0.000 0.432 70 F N -0.758 119.153 119.950 -0.066 0.000 2.741 70 F HA 0.388 4.914 4.527 -0.003 0.000 0.311 70 F C -1.352 174.407 175.800 -0.070 0.000 1.149 70 F CA -1.196 56.761 58.000 -0.072 0.000 0.930 70 F CB 1.009 39.919 39.000 -0.151 0.000 1.312 70 F HN 0.025 nan 8.300 nan 0.000 0.450 71 T N 3.982 118.339 114.554 -0.328 0.000 2.893 71 T HA 0.458 4.806 4.350 -0.003 0.000 0.324 71 T C -2.859 171.558 174.700 -0.470 0.000 1.082 71 T CA -1.207 60.634 62.100 -0.431 0.000 0.983 71 T CB 0.944 69.729 68.868 -0.139 0.000 1.005 71 T HN 0.404 nan 8.240 nan 0.000 0.475 72 P HA 0.147 nan 4.420 nan 0.000 0.265 72 P C 0.049 177.388 177.300 0.064 0.000 1.193 72 P CA -0.005 62.897 63.100 -0.330 0.000 0.765 72 P CB 0.352 31.958 31.700 -0.157 0.000 0.823 73 T N -1.819 112.933 114.554 0.329 0.000 2.926 73 T HA 0.272 4.620 4.350 -0.003 0.000 0.289 73 T C 0.732 175.612 174.700 0.301 0.000 1.054 73 T CA -0.688 61.571 62.100 0.265 0.000 1.015 73 T CB 1.896 70.909 68.868 0.242 0.000 1.167 73 T HN 0.420 nan 8.240 nan 0.000 0.526 74 E N 0.078 120.385 120.200 0.177 0.000 2.442 74 E HA -0.057 4.292 4.350 -0.003 0.000 0.195 74 E C 1.232 177.904 176.600 0.119 0.000 1.030 74 E CA 1.093 57.571 56.400 0.130 0.000 0.869 74 E CB -0.024 29.719 29.700 0.072 0.000 0.857 74 E HN 0.855 nan 8.360 nan 0.000 0.505 75 T N -2.268 112.361 114.554 0.125 0.000 3.023 75 T HA 0.171 4.519 4.350 -0.003 0.000 0.253 75 T C 0.297 175.029 174.700 0.054 0.000 1.038 75 T CA -0.444 61.701 62.100 0.076 0.000 0.962 75 T CB 0.380 69.284 68.868 0.060 0.000 1.018 75 T HN -0.098 nan 8.240 nan 0.000 0.521 76 D N 2.379 122.817 120.400 0.064 0.000 2.340 76 D HA 0.396 5.034 4.640 -0.003 0.000 0.240 76 D C -0.114 176.133 176.300 -0.088 0.000 1.001 76 D CA -0.312 53.641 54.000 -0.079 0.000 0.888 76 D CB 2.192 42.854 40.800 -0.231 0.000 1.310 76 D HN 0.345 nan 8.370 nan 0.000 0.474 77 T N -1.522 112.967 114.554 -0.108 0.000 2.899 77 T HA 0.557 4.905 4.350 -0.003 0.000 0.284 77 T C -0.671 173.936 174.700 -0.155 0.000 1.004 77 T CA -0.306 61.831 62.100 0.061 0.000 1.043 77 T CB 0.653 69.655 68.868 0.225 0.000 1.013 77 T HN 0.296 nan 8.240 nan 0.000 0.518 78 Y N -0.189 120.304 120.300 0.323 0.000 2.492 78 Y HA 0.663 5.212 4.550 -0.003 0.000 0.346 78 Y C 0.180 176.123 175.900 0.072 0.000 0.997 78 Y CA -0.946 57.275 58.100 0.200 0.000 1.025 78 Y CB 2.443 41.092 38.460 0.315 0.000 1.263 78 Y HN 1.199 nan 8.280 nan 0.000 0.454 79 A N 1.067 123.891 122.820 0.008 0.000 2.602 79 A HA 0.770 5.089 4.320 -0.003 0.000 0.290 79 A C -1.880 175.597 177.584 -0.179 0.000 1.114 79 A CA -0.756 51.126 52.037 -0.257 0.000 0.683 79 A CB 1.402 19.956 19.000 -0.742 0.000 1.281 79 A HN 0.859 nan 8.150 nan 0.000 0.416 80 c N 0.570 119.061 118.600 -0.182 0.000 2.609 80 c HA 0.902 5.471 4.570 -0.003 0.000 0.313 80 c C -0.497 173.526 174.090 -0.113 0.000 1.175 80 c CA -0.411 55.844 56.329 -0.123 0.000 1.434 80 c CB 0.900 43.361 42.510 -0.082 0.000 2.005 80 c HN 1.041 nan 8.230 nan 0.000 0.471 81 R N 4.450 124.894 120.500 -0.093 0.000 2.532 81 R HA 0.801 5.140 4.340 -0.003 0.000 0.297 81 R C -2.012 174.252 176.300 -0.059 0.000 0.984 81 R CA -0.368 55.688 56.100 -0.072 0.000 0.884 81 R CB 1.809 32.066 30.300 -0.072 0.000 1.182 81 R HN 0.634 nan 8.270 nan 0.000 0.442 82 V N 4.406 124.291 119.914 -0.048 0.000 2.540 82 V HA 0.424 4.543 4.120 -0.003 0.000 0.302 82 V C -0.636 175.440 176.094 -0.029 0.000 1.035 82 V CA -0.784 61.481 62.300 -0.057 0.000 0.873 82 V CB 1.819 33.593 31.823 -0.081 0.000 0.992 82 V HN 0.711 nan 8.190 nan 0.000 0.428 83 K N 4.242 124.628 120.400 -0.022 0.000 2.292 83 K HA 0.624 4.942 4.320 -0.003 0.000 0.257 83 K C -1.176 175.454 176.600 0.049 0.000 0.940 83 K CA -0.555 55.736 56.287 0.007 0.000 0.811 83 K CB 1.193 33.689 32.500 -0.006 0.000 1.120 83 K HN 0.922 nan 8.250 nan 0.000 0.428 84 H N 2.833 121.870 119.070 -0.055 0.000 3.085 84 H HA 0.108 4.663 4.556 -0.002 0.000 0.356 84 H C -0.698 174.615 175.328 -0.025 0.000 1.178 84 H CA -0.437 55.580 56.048 -0.051 0.000 1.214 84 H CB 2.064 31.781 29.762 -0.075 0.000 1.881 84 H HN 0.773 nan 8.280 nan 0.000 0.538 85 D N 1.789 121.884 120.400 -0.508 0.000 2.350 85 D HA -0.120 4.518 4.640 -0.003 0.000 0.216 85 D C 1.897 178.147 176.300 -0.083 0.000 0.968 85 D CA 1.370 55.209 54.000 -0.269 0.000 0.894 85 D CB 0.174 40.785 40.800 -0.316 0.000 0.909 85 D HN 0.564 nan 8.370 nan 0.000 0.520 86 S N -0.470 115.294 115.700 0.107 0.000 2.402 86 S HA -0.098 4.371 4.470 -0.003 0.000 0.229 86 S C 1.010 175.695 174.600 0.142 0.000 1.021 86 S CA 0.420 58.758 58.200 0.230 0.000 0.974 86 S CB -0.152 63.297 63.200 0.415 0.000 0.800 86 S HN 0.109 nan 8.310 nan 0.000 0.484 87 M N 0.901 120.582 119.600 0.136 0.000 2.300 87 M HA 0.602 5.081 4.480 -0.003 0.000 0.348 87 M C 1.117 177.441 176.300 0.040 0.000 1.151 87 M CA -0.188 55.159 55.300 0.078 0.000 1.046 87 M CB 1.767 34.414 32.600 0.078 0.000 1.647 87 M HN 0.137 nan 8.290 nan 0.000 0.451 88 A N 1.849 124.686 122.820 0.028 0.000 2.070 88 A HA -0.051 4.267 4.320 -0.003 0.000 0.220 88 A C 0.693 178.283 177.584 0.009 0.000 1.159 88 A CA 1.461 53.506 52.037 0.012 0.000 0.656 88 A CB -0.316 18.691 19.000 0.012 0.000 0.800 88 A HN 0.823 nan 8.150 nan 0.000 0.453 89 E N -1.409 118.802 120.200 0.017 0.000 2.437 89 E HA 0.477 4.825 4.350 -0.003 0.000 0.280 89 E C -3.478 173.134 176.600 0.020 0.000 1.044 89 E CA -2.293 54.116 56.400 0.014 0.000 0.826 89 E CB -0.212 29.497 29.700 0.014 0.000 1.358 89 E HN -0.057 nan 8.360 nan 0.000 0.459 90 P HA 0.206 nan 4.420 nan 0.000 0.270 90 P C -0.790 176.522 177.300 0.019 0.000 1.223 90 P CA -0.053 63.054 63.100 0.012 0.000 0.785 90 P CB 0.407 32.109 31.700 0.003 0.000 0.923 91 K N 0.220 120.628 120.400 0.014 0.000 2.316 91 K HA 0.597 4.916 4.320 -0.003 0.000 0.251 91 K C -1.215 175.391 176.600 0.009 0.000 0.934 91 K CA -0.449 55.850 56.287 0.022 0.000 0.802 91 K CB 1.262 33.776 32.500 0.024 0.000 1.171 91 K HN 0.309 nan 8.250 nan 0.000 0.426 92 T N 2.317 116.886 114.554 0.026 0.000 2.841 92 T HA 0.457 4.806 4.350 -0.003 0.000 0.283 92 T C -1.331 173.389 174.700 0.034 0.000 1.000 92 T CA -0.649 61.444 62.100 -0.012 0.000 0.977 92 T CB 1.558 70.413 68.868 -0.021 0.000 0.979 92 T HN 0.316 nan 8.240 nan 0.000 0.446 93 V N 3.325 123.228 119.914 -0.018 0.000 2.531 93 V HA 0.417 4.536 4.120 -0.003 0.000 0.301 93 V C -1.183 174.919 176.094 0.013 0.000 1.034 93 V CA -1.055 61.292 62.300 0.079 0.000 0.865 93 V CB 1.213 33.094 31.823 0.097 0.000 0.995 93 V HN 0.801 nan 8.190 nan 0.000 0.424 94 Y N 2.200 122.573 120.300 0.122 0.000 2.309 94 Y HA 0.299 4.848 4.550 -0.003 0.000 0.327 94 Y C 0.185 176.235 175.900 0.250 0.000 1.172 94 Y CA -0.120 58.082 58.100 0.170 0.000 1.280 94 Y CB 0.726 39.264 38.460 0.129 0.000 1.234 94 Y HN 0.758 nan 8.280 nan 0.000 0.512 95 W N 4.832 126.251 121.300 0.198 0.000 2.223 95 W HA 0.166 4.824 4.660 -0.003 0.000 0.334 95 W C -0.602 176.039 176.519 0.202 0.000 1.334 95 W CA -0.302 57.147 57.345 0.173 0.000 1.246 95 W CB 0.334 29.885 29.460 0.151 0.000 1.184 95 W HN 0.436 nan 8.180 nan 0.000 0.563 96 D N 5.331 125.585 120.400 -0.244 0.000 2.575 96 D HA 0.151 4.789 4.640 -0.003 0.000 0.250 96 D C 1.249 177.124 176.300 -0.707 0.000 1.279 96 D CA -0.550 53.198 54.000 -0.419 0.000 0.925 96 D CB 1.154 41.894 40.800 -0.100 0.000 1.261 96 D HN 0.619 nan 8.370 nan 0.000 0.567 97 R N 2.247 122.126 120.500 -1.036 0.000 2.159 97 R HA -0.091 4.247 4.340 -0.003 0.000 0.237 97 R C 0.067 176.256 176.300 -0.185 0.000 1.131 97 R CA 0.904 56.597 56.100 -0.678 0.000 0.982 97 R CB -0.080 29.867 30.300 -0.588 0.000 0.868 97 R HN 0.157 nan 8.270 nan 0.000 0.453 98 D N 0.497 120.796 120.400 -0.168 0.000 2.378 98 D HA 0.077 4.716 4.640 -0.003 0.000 0.227 98 D C 0.667 176.961 176.300 -0.010 0.000 1.012 98 D CA 0.905 54.869 54.000 -0.060 0.000 0.905 98 D CB 0.167 40.932 40.800 -0.058 0.000 0.895 98 D HN 0.367 nan 8.370 nan 0.000 0.532 99 M N 0.000 119.609 119.600 0.015 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 99 M CA 0.000 55.342 55.300 0.069 0.000 0.988 99 M CB 0.000 32.638 32.600 0.063 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411