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 3fon_1_D DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0.000 176.338 176.300 0.064 0.000 1.140 0 M CA 0.000 55.324 55.300 0.040 0.000 0.988 0 M CB 0.000 32.651 32.600 0.085 0.000 1.302 1 I N 2.429 123.033 120.570 0.057 0.000 2.321 1 I HA 0.414 4.584 4.170 -0.001 0.000 0.291 1 I C -0.141 176.070 176.117 0.156 0.000 0.998 1 I CA -0.555 60.787 61.300 0.070 0.000 1.227 1 I CB 1.706 39.720 38.000 0.024 0.000 1.368 1 I HN 0.692 nan 8.210 nan 0.000 0.466 2 Q N 5.928 125.827 119.800 0.166 0.000 2.260 2 Q HA 0.426 4.766 4.340 -0.001 0.000 0.242 2 Q C -0.883 175.259 176.000 0.237 0.000 0.932 2 Q CA -0.577 55.373 55.803 0.244 0.000 0.891 2 Q CB 1.537 30.385 28.738 0.182 0.000 1.222 2 Q HN 0.440 nan 8.270 nan 0.000 0.453 3 K N 1.279 121.871 120.400 0.319 0.000 2.376 3 K HA 0.320 4.640 4.320 -0.001 0.000 0.257 3 K C -1.006 175.736 176.600 0.237 0.000 0.939 3 K CA -0.487 55.946 56.287 0.244 0.000 0.809 3 K CB 1.845 34.488 32.500 0.239 0.000 1.121 3 K HN 0.461 nan 8.250 nan 0.000 0.425 4 T N 5.363 120.015 114.554 0.162 0.000 2.834 4 T HA 0.118 4.467 4.350 -0.001 0.000 0.298 4 T C -2.126 172.615 174.700 0.069 0.000 0.966 4 T CA -1.075 61.096 62.100 0.117 0.000 1.141 4 T CB 0.227 69.151 68.868 0.093 0.000 0.905 4 T HN 0.344 nan 8.240 nan 0.000 0.535 5 P HA 0.122 nan 4.420 nan 0.000 0.271 5 P C -0.570 176.743 177.300 0.021 0.000 1.218 5 P CA -0.459 62.645 63.100 0.006 0.000 0.780 5 P CB 0.656 32.219 31.700 -0.228 0.000 0.901 6 Q N 1.651 121.477 119.800 0.044 0.000 2.266 6 Q HA 0.602 4.942 4.340 -0.001 0.000 0.261 6 Q C -0.135 175.869 176.000 0.006 0.000 0.985 6 Q CA -0.607 55.209 55.803 0.021 0.000 0.873 6 Q CB 1.827 30.576 28.738 0.018 0.000 1.306 6 Q HN 0.450 nan 8.270 nan 0.000 0.447 7 I N 1.321 121.906 120.570 0.025 0.000 2.533 7 I HA 0.284 4.453 4.170 -0.001 0.000 0.290 7 I C -0.417 175.766 176.117 0.112 0.000 1.056 7 I CA -0.497 60.832 61.300 0.048 0.000 1.057 7 I CB 2.095 40.111 38.000 0.027 0.000 1.240 7 I HN 0.266 nan 8.210 nan 0.000 0.423 8 Q N 4.835 124.760 119.800 0.208 0.000 2.365 8 Q HA 0.710 5.050 4.340 -0.001 0.000 0.269 8 Q C -1.405 174.850 176.000 0.424 0.000 1.061 8 Q CA -0.942 55.047 55.803 0.309 0.000 0.816 8 Q CB 3.572 32.504 28.738 0.323 0.000 1.325 8 Q HN 0.370 nan 8.270 nan 0.000 0.446 9 V N 3.354 123.510 119.914 0.403 0.000 2.487 9 V HA 0.623 4.743 4.120 -0.001 0.000 0.298 9 V C -1.212 175.169 176.094 0.479 0.000 1.028 9 V CA -0.679 61.798 62.300 0.294 0.000 0.860 9 V CB 0.713 32.669 31.823 0.221 0.000 0.991 9 V HN 0.773 nan 8.190 nan 0.000 0.427 10 Y N 1.596 121.978 120.300 0.137 0.000 2.702 10 Y HA 0.708 5.257 4.550 -0.001 0.000 0.336 10 Y C -0.372 175.516 175.900 -0.021 0.000 1.203 10 Y CA -1.231 57.005 58.100 0.226 0.000 1.072 10 Y CB 0.749 39.313 38.460 0.172 0.000 1.327 10 Y HN 0.552 nan 8.280 nan 0.000 0.456 11 S N 1.270 117.068 115.700 0.163 0.000 2.616 11 S HA 0.425 4.894 4.470 -0.001 0.000 0.277 11 S C 0.864 175.479 174.600 0.025 0.000 1.234 11 S CA -0.436 57.748 58.200 -0.027 0.000 1.028 11 S CB 2.122 65.451 63.200 0.215 0.000 0.988 11 S HN 1.024 nan 8.310 nan 0.000 0.522 12 R N 0.754 121.176 120.500 -0.129 0.000 2.073 12 R HA -0.065 4.274 4.340 -0.001 0.000 0.234 12 R C 0.163 176.253 176.300 -0.350 0.000 1.134 12 R CA 1.235 57.166 56.100 -0.282 0.000 0.952 12 R CB -0.166 29.838 30.300 -0.493 0.000 0.850 12 R HN 0.796 nan 8.270 nan 0.000 0.433 13 H N -0.509 118.610 119.070 0.082 0.000 2.616 13 H HA 0.341 4.897 4.556 -0.001 0.000 0.353 13 H C -2.349 173.049 175.328 0.116 0.000 1.170 13 H CA -2.890 53.203 56.048 0.076 0.000 1.212 13 H CB 1.088 30.872 29.762 0.037 0.000 1.653 13 H HN 0.017 nan 8.280 nan 0.000 0.537 14 P HA -0.001 nan 4.420 nan 0.000 0.262 14 P C -2.328 175.086 177.300 0.190 0.000 1.182 14 P CA -0.612 62.601 63.100 0.190 0.000 0.761 14 P CB -0.108 31.671 31.700 0.131 0.000 0.795 15 P HA 0.244 nan 4.420 nan 0.000 0.285 15 P C -0.899 176.480 177.300 0.132 0.000 1.259 15 P CA -0.159 63.076 63.100 0.225 0.000 0.794 15 P CB 1.039 33.028 31.700 0.481 0.000 0.940 16 E N 1.814 122.050 120.200 0.061 0.000 2.220 16 E HA 0.231 4.581 4.350 -0.001 0.000 0.256 16 E C -0.564 176.040 176.600 0.008 0.000 0.881 16 E CA -0.858 55.563 56.400 0.035 0.000 0.766 16 E CB 0.612 30.320 29.700 0.012 0.000 1.187 16 E HN 0.303 nan 8.360 nan 0.000 0.419 17 N N 1.823 120.544 118.700 0.035 0.000 2.131 17 N HA -0.086 4.654 4.740 -0.001 0.000 0.276 17 N C 1.134 176.641 175.510 -0.005 0.000 1.295 17 N CA 1.781 54.847 53.050 0.028 0.000 0.818 17 N CB 0.595 39.110 38.487 0.046 0.000 1.049 17 N HN 0.956 nan 8.380 nan 0.000 0.484 18 G N 0.960 109.745 108.800 -0.025 0.000 2.195 18 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.246 18 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.246 18 G C 0.190 175.058 174.900 -0.053 0.000 0.984 18 G CA 0.371 45.455 45.100 -0.027 0.000 0.633 18 G HN 0.644 nan 8.290 nan 0.000 0.525 19 K N 1.424 121.776 120.400 -0.080 0.000 2.235 19 K HA 0.550 4.870 4.320 -0.001 0.000 0.266 19 K C -2.476 174.032 176.600 -0.154 0.000 0.980 19 K CA -2.302 53.929 56.287 -0.094 0.000 0.849 19 K CB 1.703 34.160 32.500 -0.072 0.000 1.098 19 K HN -0.022 nan 8.250 nan 0.000 0.445 20 P HA 0.038 nan 4.420 nan 0.000 0.266 20 P C -0.919 176.314 177.300 -0.111 0.000 1.195 20 P CA -0.044 62.977 63.100 -0.132 0.000 0.768 20 P CB 0.578 32.240 31.700 -0.064 0.000 0.838 21 N N 1.588 120.222 118.700 -0.111 0.000 3.364 21 N HA 0.439 5.178 4.740 -0.001 0.000 0.294 21 N C -1.940 173.656 175.510 0.142 0.000 1.562 21 N CA -0.363 52.696 53.050 0.014 0.000 0.862 21 N CB 1.208 39.590 38.487 -0.174 0.000 1.691 21 N HN 0.030 nan 8.380 nan 0.000 0.572 22 I N 2.034 122.727 120.570 0.205 0.000 2.533 22 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 22 I C -0.753 175.319 176.117 -0.076 0.000 1.056 22 I CA -0.596 60.774 61.300 0.116 0.000 1.057 22 I CB 1.552 39.551 38.000 -0.000 0.000 1.240 22 I HN 0.446 nan 8.210 nan 0.000 0.423 23 L N 7.521 128.487 121.223 -0.428 0.000 2.282 23 L HA 0.492 4.832 4.340 -0.001 0.000 0.288 23 L C -0.386 176.144 176.870 -0.566 0.000 1.033 23 L CA 0.069 54.339 54.840 -0.951 0.000 0.807 23 L CB 0.590 41.645 42.059 -1.674 0.000 1.209 23 L HN 0.432 nan 8.230 nan 0.000 0.423 24 N N 3.484 121.786 118.700 -0.663 0.000 2.405 24 N HA 0.403 5.142 4.740 -0.001 0.000 0.299 24 N C -1.339 173.892 175.510 -0.465 0.000 1.075 24 N CA -0.329 52.371 53.050 -0.583 0.000 0.884 24 N CB 1.897 39.799 38.487 -0.975 0.000 1.194 24 N HN 0.622 nan 8.380 nan 0.000 0.491 25 c N 3.616 122.108 118.600 -0.180 0.000 2.344 25 c HA 0.423 4.992 4.570 -0.001 0.000 0.326 25 c C -1.153 173.034 174.090 0.163 0.000 1.201 25 c CA -0.732 55.589 56.329 -0.015 0.000 1.410 25 c CB -1.262 41.229 42.510 -0.033 0.000 2.070 25 c HN 0.657 nan 8.230 nan 0.000 0.445 26 Y N 5.997 126.380 120.300 0.138 0.000 2.369 26 Y HA 0.668 5.217 4.550 -0.001 0.000 0.337 26 Y C -0.750 175.264 175.900 0.189 0.000 0.961 26 Y CA -0.769 57.456 58.100 0.209 0.000 1.186 26 Y CB 1.178 39.846 38.460 0.347 0.000 1.139 26 Y HN 0.518 nan 8.280 nan 0.000 0.494 27 V N 6.832 126.759 119.914 0.022 0.000 2.378 27 V HA 0.579 4.698 4.120 -0.001 0.000 0.288 27 V C -0.115 176.041 176.094 0.103 0.000 1.016 27 V CA -0.311 62.000 62.300 0.018 0.000 0.840 27 V CB 1.399 33.234 31.823 0.021 0.000 0.994 27 V HN 0.879 nan 8.190 nan 0.000 0.431 28 T N 1.027 115.608 114.554 0.045 0.000 2.864 28 T HA 0.552 4.901 4.350 -0.001 0.000 0.289 28 T C -0.362 174.443 174.700 0.176 0.000 1.082 28 T CA -0.622 61.516 62.100 0.062 0.000 1.009 28 T CB 1.947 70.684 68.868 -0.217 0.000 1.234 28 T HN 0.428 nan 8.240 nan 0.000 0.526 29 Q N -0.566 119.278 119.800 0.075 0.000 2.494 29 Q HA -0.144 4.196 4.340 -0.001 0.000 0.272 29 Q C -0.522 175.570 176.000 0.153 0.000 1.145 29 Q CA 0.795 56.644 55.803 0.077 0.000 0.943 29 Q CB -2.676 26.102 28.738 0.067 0.000 1.338 29 Q HN 0.822 nan 8.270 nan 0.000 0.492 30 F N -1.942 118.057 119.950 0.082 0.000 2.575 30 F HA 0.884 5.411 4.527 -0.001 0.000 0.330 30 F C 0.054 176.014 175.800 0.267 0.000 1.056 30 F CA -1.144 56.869 58.000 0.021 0.000 0.964 30 F CB 1.740 40.538 39.000 -0.335 0.000 1.258 30 F HN 0.062 nan 8.300 nan 0.000 0.484 31 H N 1.217 120.538 119.070 0.418 0.000 3.129 31 H HA 0.298 4.854 4.556 -0.001 0.000 0.342 31 H C -3.259 172.346 175.328 0.462 0.000 1.092 31 H CA -1.535 54.763 56.048 0.415 0.000 1.310 31 H CB 3.014 32.941 29.762 0.275 0.000 1.932 31 H HN 0.532 nan 8.280 nan 0.000 0.507 32 P HA 0.137 nan 4.420 nan 0.000 0.275 32 P C -2.282 174.937 177.300 -0.136 0.000 1.266 32 P CA -1.084 61.637 63.100 -0.632 0.000 0.793 32 P CB 0.859 32.332 31.700 -0.378 0.000 1.074 33 P HA -0.091 nan 4.420 nan 0.000 0.222 33 P C 0.596 177.873 177.300 -0.038 0.000 1.153 33 P CA 1.190 63.915 63.100 -0.625 0.000 0.798 33 P CB -0.427 30.456 31.700 -1.362 0.000 0.796 34 H N 0.542 119.545 119.070 -0.112 0.000 3.004 34 H HA 0.344 4.900 4.556 -0.001 0.000 0.316 34 H C -0.227 175.120 175.328 0.031 0.000 1.014 34 H CA 0.589 56.606 56.048 -0.051 0.000 1.454 34 H CB -0.364 29.341 29.762 -0.095 0.000 1.472 34 H HN -0.028 nan 8.280 nan 0.000 0.571 35 I N 3.755 123.964 120.570 -0.603 0.000 2.918 35 I HA 0.269 4.439 4.170 -0.001 0.000 0.301 35 I C -1.447 174.372 176.117 -0.497 0.000 1.312 35 I CA -0.592 60.441 61.300 -0.445 0.000 1.007 35 I CB 1.882 39.586 38.000 -0.494 0.000 1.281 35 I HN 0.723 nan 8.210 nan 0.000 0.440 36 E N 6.985 126.989 120.200 -0.328 0.000 2.224 36 E HA 0.585 4.934 4.350 -0.001 0.000 0.265 36 E C -1.385 175.119 176.600 -0.159 0.000 0.878 36 E CA -0.562 55.707 56.400 -0.217 0.000 0.759 36 E CB 2.795 32.408 29.700 -0.145 0.000 1.164 36 E HN 0.363 nan 8.360 nan 0.000 0.414 37 I N 2.572 123.065 120.570 -0.128 0.000 2.447 37 I HA 0.233 4.403 4.170 -0.001 0.000 0.287 37 I C -0.469 175.600 176.117 -0.079 0.000 1.023 37 I CA -0.583 60.654 61.300 -0.106 0.000 1.083 37 I CB 1.765 39.707 38.000 -0.097 0.000 1.245 37 I HN 0.349 nan 8.210 nan 0.000 0.434 38 Q N 6.197 125.953 119.800 -0.073 0.000 2.345 38 Q HA 0.683 5.022 4.340 -0.001 0.000 0.268 38 Q C -1.122 174.842 176.000 -0.061 0.000 1.054 38 Q CA -0.869 54.898 55.803 -0.060 0.000 0.835 38 Q CB 3.414 32.120 28.738 -0.052 0.000 1.339 38 Q HN 0.540 nan 8.270 nan 0.000 0.447 39 M N 2.580 122.148 119.600 -0.053 0.000 2.436 39 M HA 0.544 5.023 4.480 -0.001 0.000 0.331 39 M C -1.135 175.155 176.300 -0.016 0.000 1.135 39 M CA -0.577 54.694 55.300 -0.047 0.000 0.987 39 M CB 1.530 34.088 32.600 -0.069 0.000 1.687 39 M HN 0.350 nan 8.290 nan 0.000 0.445 40 L N 2.151 123.378 121.223 0.008 0.000 2.381 40 L HA 0.641 4.981 4.340 -0.001 0.000 0.268 40 L C -0.641 176.259 176.870 0.051 0.000 0.997 40 L CA -0.833 54.017 54.840 0.017 0.000 0.818 40 L CB 2.176 44.229 42.059 -0.009 0.000 1.310 40 L HN 0.621 nan 8.230 nan 0.000 0.416 41 K N 2.817 123.207 120.400 -0.016 0.000 2.502 41 K HA 0.320 4.639 4.320 -0.001 0.000 0.254 41 K C -0.532 175.973 176.600 -0.158 0.000 0.947 41 K CA -0.510 55.653 56.287 -0.206 0.000 0.834 41 K CB 0.851 33.275 32.500 -0.126 0.000 1.112 41 K HN 0.638 nan 8.250 nan 0.000 0.427 42 N N 3.376 121.968 118.700 -0.181 0.000 2.705 42 N HA -0.219 4.521 4.740 -0.001 0.000 0.255 42 N C 0.568 176.071 175.510 -0.012 0.000 1.008 42 N CA 1.549 54.556 53.050 -0.072 0.000 0.742 42 N CB -1.231 37.210 38.487 -0.078 0.000 0.906 42 N HN 1.128 nan 8.380 nan 0.000 0.541 43 G N -2.020 106.795 108.800 0.024 0.000 2.220 43 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.269 43 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.269 43 G C 0.157 175.063 174.900 0.011 0.000 0.977 43 G CA 1.255 46.377 45.100 0.036 0.000 0.634 43 G HN 0.490 nan 8.290 nan 0.000 0.539 44 K N 0.810 121.208 120.400 -0.002 0.000 2.207 44 K HA 0.579 4.899 4.320 -0.001 0.000 0.255 44 K C 0.385 176.983 176.600 -0.004 0.000 0.941 44 K CA -0.735 55.550 56.287 -0.003 0.000 0.825 44 K CB 1.073 33.571 32.500 -0.004 0.000 1.119 44 K HN 0.241 nan 8.250 nan 0.000 0.430 45 K N 2.250 122.647 120.400 -0.005 0.000 2.491 45 K HA 0.036 4.355 4.320 -0.001 0.000 0.279 45 K C 0.022 176.622 176.600 0.001 0.000 1.026 45 K CA 0.371 56.654 56.287 -0.007 0.000 1.070 45 K CB 0.085 32.578 32.500 -0.012 0.000 0.887 45 K HN 0.462 nan 8.250 nan 0.000 0.481 46 I N 6.201 126.773 120.570 0.005 0.000 2.396 46 I HA 0.028 4.197 4.170 -0.001 0.000 0.289 46 I C -1.044 175.071 176.117 -0.005 0.000 1.056 46 I CA -1.739 59.570 61.300 0.014 0.000 1.365 46 I CB 1.025 39.043 38.000 0.030 0.000 1.407 46 I HN 0.526 nan 8.210 nan 0.000 0.509 47 P HA -0.065 nan 4.420 nan 0.000 0.227 47 P C 0.458 177.745 177.300 -0.022 0.000 1.161 47 P CA 0.745 63.838 63.100 -0.011 0.000 0.788 47 P CB 0.289 31.986 31.700 -0.005 0.000 0.822 48 K N 1.387 121.772 120.400 -0.024 0.000 2.385 48 K HA 0.313 4.633 4.320 -0.001 0.000 0.229 48 K C -1.299 175.256 176.600 -0.075 0.000 1.089 48 K CA -0.565 55.698 56.287 -0.040 0.000 1.060 48 K CB -0.090 32.394 32.500 -0.026 0.000 1.698 48 K HN -0.144 nan 8.250 nan 0.000 0.469 49 V N 3.185 123.044 119.914 -0.092 0.000 2.384 49 V HA 0.294 4.413 4.120 -0.001 0.000 0.287 49 V C 0.049 176.034 176.094 -0.182 0.000 1.020 49 V CA -0.819 61.396 62.300 -0.141 0.000 0.850 49 V CB 1.638 33.399 31.823 -0.103 0.000 0.987 49 V HN 0.500 nan 8.190 nan 0.000 0.436 50 E N 3.989 123.989 120.200 -0.334 0.000 2.277 50 E HA 0.672 5.021 4.350 -0.001 0.000 0.274 50 E C -0.675 175.797 176.600 -0.214 0.000 1.022 50 E CA -0.393 55.815 56.400 -0.320 0.000 0.853 50 E CB 1.895 31.310 29.700 -0.474 0.000 1.086 50 E HN 0.546 nan 8.360 nan 0.000 0.397 51 M N 1.581 121.143 119.600 -0.064 0.000 2.378 51 M HA 0.227 4.707 4.480 -0.001 0.000 0.289 51 M C -0.729 175.611 176.300 0.068 0.000 1.136 51 M CA -0.540 54.773 55.300 0.021 0.000 0.917 51 M CB 2.063 34.666 32.600 0.004 0.000 1.669 51 M HN 0.637 nan 8.290 nan 0.000 0.461 52 S N 1.416 117.186 115.700 0.117 0.000 2.596 52 S HA 0.296 4.766 4.470 -0.001 0.000 0.260 52 S C -0.428 174.219 174.600 0.078 0.000 1.336 52 S CA -0.668 57.599 58.200 0.111 0.000 0.993 52 S CB 0.497 63.788 63.200 0.153 0.000 0.923 52 S HN 0.626 nan 8.310 nan 0.000 0.567 53 D N 0.540 120.976 120.400 0.061 0.000 2.348 53 D HA 0.126 4.765 4.640 -0.001 0.000 0.249 53 D C 0.312 176.635 176.300 0.038 0.000 1.110 53 D CA -0.398 53.630 54.000 0.048 0.000 0.967 53 D CB 0.610 41.435 40.800 0.043 0.000 1.139 53 D HN 0.662 nan 8.370 nan 0.000 0.466 54 M N 1.123 120.758 119.600 0.057 0.000 2.274 54 M HA -0.085 4.394 4.480 -0.001 0.000 0.377 54 M C -0.890 175.464 176.300 0.090 0.000 1.428 54 M CA 1.180 56.537 55.300 0.095 0.000 0.907 54 M CB -0.127 32.533 32.600 0.100 0.000 1.974 54 M HN 0.174 nan 8.290 nan 0.000 0.479 55 S N 5.153 120.870 115.700 0.028 0.000 2.537 55 S HA 0.739 5.208 4.470 -0.001 0.000 0.271 55 S C -1.330 173.018 174.600 -0.420 0.000 1.148 55 S CA -0.782 57.260 58.200 -0.262 0.000 0.868 55 S CB 1.549 64.424 63.200 -0.541 0.000 1.115 55 S HN 0.718 nan 8.310 nan 0.000 0.461 56 F N -0.150 119.561 119.950 -0.397 0.000 2.629 56 F HA 0.920 5.446 4.527 -0.001 0.000 0.316 56 F C -0.045 175.780 175.800 0.040 0.000 1.081 56 F CA -0.901 56.878 58.000 -0.368 0.000 0.954 56 F CB 0.919 39.438 39.000 -0.801 0.000 1.337 56 F HN 0.578 nan 8.300 nan 0.000 0.474 57 S N 0.389 116.267 115.700 0.297 0.000 2.768 57 S HA 0.361 4.831 4.470 -0.001 0.000 0.300 57 S C 0.645 175.270 174.600 0.043 0.000 1.122 57 S CA -0.140 58.140 58.200 0.134 0.000 0.995 57 S CB 1.608 64.860 63.200 0.085 0.000 1.195 57 S HN 1.029 nan 8.310 nan 0.000 0.547 58 K N 0.251 120.590 120.400 -0.102 0.000 2.365 58 K HA -0.063 4.257 4.320 -0.001 0.000 0.199 58 K C 0.826 177.201 176.600 -0.375 0.000 1.045 58 K CA 1.694 57.836 56.287 -0.242 0.000 0.962 58 K CB -0.506 31.868 32.500 -0.210 0.000 0.759 58 K HN 0.687 nan 8.250 nan 0.000 0.469 59 D N -1.264 119.008 120.400 -0.212 0.000 2.328 59 D HA -0.107 4.533 4.640 -0.001 0.000 0.226 59 D C -0.159 176.101 176.300 -0.067 0.000 1.066 59 D CA 0.035 53.923 54.000 -0.186 0.000 0.861 59 D CB -0.513 40.256 40.800 -0.051 0.000 0.912 59 D HN 0.552 nan 8.370 nan 0.000 0.521 60 W N -0.165 121.131 121.300 -0.006 0.000 1.128 60 W HA -0.279 4.381 4.660 -0.000 0.000 0.234 60 W C 0.353 176.655 176.519 -0.360 0.000 0.970 60 W CA 0.403 57.612 57.345 -0.226 0.000 0.378 60 W CB -2.209 27.081 29.460 -0.283 0.000 1.973 60 W HN 0.178 nan 8.180 nan 0.000 1.173 61 S N 0.869 116.573 115.700 0.007 0.000 2.580 61 S HA 0.634 5.103 4.470 -0.001 0.000 0.274 61 S C -0.283 174.190 174.600 -0.211 0.000 1.329 61 S CA -0.625 57.539 58.200 -0.060 0.000 1.036 61 S CB 0.921 64.135 63.200 0.024 0.000 0.919 61 S HN 0.064 nan 8.310 nan 0.000 0.515 62 F N 1.637 121.396 119.950 -0.318 0.000 2.370 62 F HA 0.571 5.098 4.527 -0.001 0.000 0.324 62 F C 0.258 175.629 175.800 -0.715 0.000 1.116 62 F CA -0.478 57.181 58.000 -0.568 0.000 1.123 62 F CB 0.824 39.331 39.000 -0.822 0.000 1.238 62 F HN 0.770 nan 8.300 nan 0.000 0.536 63 Y N 0.194 120.393 120.300 -0.168 0.000 2.597 63 Y HA 0.823 5.372 4.550 -0.001 0.000 0.340 63 Y C -1.788 174.255 175.900 0.239 0.000 1.097 63 Y CA -1.884 56.232 58.100 0.027 0.000 1.037 63 Y CB 1.335 39.788 38.460 -0.011 0.000 1.305 63 Y HN 0.510 nan 8.280 nan 0.000 0.463 64 I N 2.274 123.131 120.570 0.477 0.000 2.752 64 I HA 0.519 4.689 4.170 -0.001 0.000 0.295 64 I C -2.118 174.238 176.117 0.399 0.000 1.219 64 I CA -0.851 60.666 61.300 0.361 0.000 1.030 64 I CB 2.266 40.442 38.000 0.294 0.000 1.259 64 I HN 0.766 nan 8.210 nan 0.000 0.423 65 L N 7.468 128.913 121.223 0.371 0.000 2.298 65 L HA 0.915 5.255 4.340 -0.001 0.000 0.284 65 L C -0.694 176.310 176.870 0.224 0.000 1.013 65 L CA -0.086 54.961 54.840 0.345 0.000 0.824 65 L CB 1.058 43.307 42.059 0.316 0.000 1.221 65 L HN 0.658 nan 8.230 nan 0.000 0.418 66 A N 4.823 127.737 122.820 0.157 0.000 2.325 66 A HA 0.846 5.165 4.320 -0.001 0.000 0.333 66 A C -1.012 176.616 177.584 0.073 0.000 1.155 66 A CA -0.365 51.716 52.037 0.073 0.000 0.814 66 A CB 0.608 19.610 19.000 0.003 0.000 1.206 66 A HN 0.941 nan 8.150 nan 0.000 0.482 67 H N -0.648 118.371 119.070 -0.085 0.000 3.037 67 H HA 0.799 5.354 4.556 -0.001 0.000 0.355 67 H C -1.690 173.566 175.328 -0.119 0.000 1.263 67 H CA -0.198 55.764 56.048 -0.143 0.000 1.129 67 H CB 1.448 31.125 29.762 -0.141 0.000 1.861 67 H HN 0.696 nan 8.280 nan 0.000 0.546 68 T N 0.519 115.008 114.554 -0.107 0.000 2.889 68 T HA 0.243 4.593 4.350 -0.001 0.000 0.315 68 T C -1.086 173.604 174.700 -0.015 0.000 1.291 68 T CA -0.660 61.376 62.100 -0.106 0.000 1.028 68 T CB 1.730 70.530 68.868 -0.113 0.000 1.235 68 T HN 0.679 nan 8.240 nan 0.000 0.491 69 E N 1.940 122.163 120.200 0.039 0.000 2.415 69 E HA 0.477 4.827 4.350 -0.001 0.000 0.262 69 E C -0.624 176.078 176.600 0.170 0.000 1.038 69 E CA 0.031 56.490 56.400 0.098 0.000 0.921 69 E CB 0.432 30.172 29.700 0.067 0.000 0.950 69 E HN 0.448 nan 8.360 nan 0.000 0.438 70 F N -1.653 118.198 119.950 -0.166 0.000 2.741 70 F HA 0.452 4.978 4.527 -0.001 0.000 0.311 70 F C -1.413 174.273 175.800 -0.191 0.000 1.149 70 F CA -1.180 56.684 58.000 -0.226 0.000 0.930 70 F CB 1.186 39.840 39.000 -0.577 0.000 1.312 70 F HN 0.107 nan 8.300 nan 0.000 0.450 71 T N 3.572 117.888 114.554 -0.396 0.000 2.892 71 T HA 0.511 4.861 4.350 -0.001 0.000 0.311 71 T C -2.924 171.581 174.700 -0.326 0.000 1.033 71 T CA -1.164 60.679 62.100 -0.428 0.000 0.991 71 T CB 1.379 70.169 68.868 -0.130 0.000 0.981 71 T HN 0.409 nan 8.240 nan 0.000 0.457 72 P HA 0.351 nan 4.420 nan 0.000 0.271 72 P C -0.139 177.224 177.300 0.106 0.000 1.218 72 P CA -0.165 62.932 63.100 -0.005 0.000 0.780 72 P CB 0.565 32.338 31.700 0.121 0.000 0.901 73 T N -2.927 111.762 114.554 0.225 0.000 2.812 73 T HA 0.294 4.644 4.350 -0.001 0.000 0.294 73 T C 0.863 175.661 174.700 0.163 0.000 1.159 73 T CA -0.793 61.393 62.100 0.143 0.000 1.008 73 T CB 1.262 70.201 68.868 0.118 0.000 1.289 73 T HN 0.408 nan 8.240 nan 0.000 0.514 74 E N -0.207 120.056 120.200 0.105 0.000 2.347 74 E HA -0.049 4.300 4.350 -0.001 0.000 0.196 74 E C 1.518 178.168 176.600 0.083 0.000 1.008 74 E CA 1.269 57.720 56.400 0.086 0.000 0.852 74 E CB -0.183 29.547 29.700 0.051 0.000 0.783 74 E HN 0.699 nan 8.360 nan 0.000 0.505 75 T N -0.201 114.406 114.554 0.088 0.000 3.018 75 T HA -0.007 4.343 4.350 -0.001 0.000 0.246 75 T C 0.300 175.041 174.700 0.069 0.000 1.026 75 T CA -0.260 61.877 62.100 0.062 0.000 1.081 75 T CB 0.093 68.985 68.868 0.039 0.000 0.970 75 T HN -0.074 nan 8.240 nan 0.000 0.475 76 D N 3.294 123.756 120.400 0.102 0.000 2.389 76 D HA 0.255 4.895 4.640 -0.001 0.000 0.247 76 D C 0.473 176.817 176.300 0.073 0.000 1.128 76 D CA 0.408 54.428 54.000 0.034 0.000 0.884 76 D CB 1.551 42.373 40.800 0.036 0.000 1.194 76 D HN 0.537 nan 8.370 nan 0.000 0.441 77 T N -0.452 114.063 114.554 -0.065 0.000 2.943 77 T HA 0.656 5.005 4.350 -0.001 0.000 0.284 77 T C -0.685 173.944 174.700 -0.118 0.000 1.015 77 T CA -0.597 61.551 62.100 0.080 0.000 1.042 77 T CB 0.903 69.829 68.868 0.095 0.000 1.055 77 T HN 0.254 nan 8.240 nan 0.000 0.500 78 Y N -0.467 120.051 120.300 0.363 0.000 2.562 78 Y HA 0.730 5.280 4.550 -0.001 0.000 0.345 78 Y C 0.086 176.130 175.900 0.241 0.000 1.045 78 Y CA -0.962 57.283 58.100 0.243 0.000 1.028 78 Y CB 2.428 40.969 38.460 0.135 0.000 1.297 78 Y HN 1.215 nan 8.280 nan 0.000 0.463 79 A N 0.433 123.382 122.820 0.214 0.000 2.610 79 A HA 0.712 5.032 4.320 -0.001 0.000 0.291 79 A C -1.936 175.621 177.584 -0.045 0.000 1.086 79 A CA -0.763 51.284 52.037 0.017 0.000 0.677 79 A CB 1.239 20.070 19.000 -0.281 0.000 1.278 79 A HN 0.875 nan 8.150 nan 0.000 0.414 80 c N 0.619 119.163 118.600 -0.093 0.000 2.455 80 c HA 0.882 5.452 4.570 -0.001 0.000 0.320 80 c C -0.130 173.891 174.090 -0.114 0.000 1.226 80 c CA -0.434 55.844 56.329 -0.083 0.000 1.569 80 c CB 0.719 43.197 42.510 -0.053 0.000 2.200 80 c HN 0.955 nan 8.230 nan 0.000 0.491 81 R N 4.449 124.889 120.500 -0.101 0.000 2.480 81 R HA 0.779 5.119 4.340 -0.001 0.000 0.306 81 R C -1.905 174.342 176.300 -0.088 0.000 0.958 81 R CA -0.357 55.682 56.100 -0.101 0.000 0.861 81 R CB 1.533 31.777 30.300 -0.093 0.000 1.171 81 R HN 0.625 nan 8.270 nan 0.000 0.445 82 V N 4.865 124.727 119.914 -0.087 0.000 2.444 82 V HA 0.362 4.482 4.120 -0.001 0.000 0.294 82 V C -0.558 175.490 176.094 -0.078 0.000 1.022 82 V CA -0.759 61.479 62.300 -0.102 0.000 0.850 82 V CB 1.682 33.428 31.823 -0.127 0.000 0.992 82 V HN 0.696 nan 8.190 nan 0.000 0.426 83 K N 4.842 125.193 120.400 -0.081 0.000 2.307 83 K HA 0.537 4.857 4.320 -0.001 0.000 0.263 83 K C -1.111 175.473 176.600 -0.027 0.000 0.973 83 K CA -0.516 55.743 56.287 -0.047 0.000 0.846 83 K CB 0.882 33.355 32.500 -0.045 0.000 1.100 83 K HN 0.931 nan 8.250 nan 0.000 0.438 84 H N 3.061 122.064 119.070 -0.112 0.000 2.996 84 H HA 0.112 4.668 4.556 -0.001 0.000 0.368 84 H C -0.474 174.832 175.328 -0.037 0.000 1.185 84 H CA -0.475 55.505 56.048 -0.113 0.000 1.160 84 H CB 2.142 31.793 29.762 -0.185 0.000 1.820 84 H HN 0.720 nan 8.280 nan 0.000 0.547 85 D N 1.769 121.786 120.400 -0.640 0.000 2.265 85 D HA -0.151 4.488 4.640 -0.001 0.000 0.208 85 D C 1.927 178.120 176.300 -0.178 0.000 0.977 85 D CA 1.650 55.447 54.000 -0.338 0.000 0.871 85 D CB 0.095 40.708 40.800 -0.312 0.000 0.925 85 D HN 0.573 nan 8.370 nan 0.000 0.485 86 S N -0.898 114.751 115.700 -0.085 0.000 2.447 86 S HA -0.081 4.389 4.470 -0.001 0.000 0.233 86 S C 0.928 175.584 174.600 0.093 0.000 1.006 86 S CA 0.440 58.720 58.200 0.135 0.000 0.957 86 S CB -0.067 63.338 63.200 0.341 0.000 0.773 86 S HN 0.132 nan 8.310 nan 0.000 0.507 87 M N 0.349 119.991 119.600 0.070 0.000 2.326 87 M HA 0.601 5.080 4.480 -0.001 0.000 0.306 87 M C 0.893 177.203 176.300 0.016 0.000 1.054 87 M CA -0.339 54.988 55.300 0.046 0.000 0.922 87 M CB 2.154 34.784 32.600 0.050 0.000 1.632 87 M HN 0.079 nan 8.290 nan 0.000 0.436 88 A N 1.521 124.348 122.820 0.012 0.000 1.972 88 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 88 A C 0.662 178.247 177.584 0.001 0.000 1.169 88 A CA 1.340 53.379 52.037 0.002 0.000 0.635 88 A CB -0.023 18.980 19.000 0.004 0.000 0.810 88 A HN 0.744 nan 8.150 nan 0.000 0.446 89 E N -0.241 119.962 120.200 0.005 0.000 2.207 89 E HA 0.452 4.802 4.350 -0.001 0.000 0.270 89 E C -2.784 173.815 176.600 -0.001 0.000 0.927 89 E CA -2.525 53.876 56.400 0.002 0.000 0.799 89 E CB 0.588 30.292 29.700 0.006 0.000 1.172 89 E HN 0.064 nan 8.360 nan 0.000 0.404 90 P HA 0.062 nan 4.420 nan 0.000 0.269 90 P C -0.513 176.774 177.300 -0.021 0.000 1.209 90 P CA -0.125 62.962 63.100 -0.020 0.000 0.776 90 P CB 0.464 32.147 31.700 -0.029 0.000 0.876 91 K N 1.362 121.744 120.400 -0.030 0.000 2.213 91 K HA 0.459 4.778 4.320 -0.001 0.000 0.270 91 K C -0.889 175.671 176.600 -0.066 0.000 1.002 91 K CA -0.147 56.121 56.287 -0.032 0.000 0.868 91 K CB 0.411 32.898 32.500 -0.022 0.000 1.093 91 K HN 0.293 nan 8.250 nan 0.000 0.454 92 T N 3.634 118.135 114.554 -0.088 0.000 2.786 92 T HA 0.402 4.751 4.350 -0.001 0.000 0.283 92 T C -1.151 173.414 174.700 -0.225 0.000 0.992 92 T CA -0.631 61.353 62.100 -0.193 0.000 0.954 92 T CB 1.032 69.742 68.868 -0.263 0.000 0.934 92 T HN 0.280 nan 8.240 nan 0.000 0.440 93 V N 4.757 124.545 119.914 -0.211 0.000 2.409 93 V HA 0.387 4.507 4.120 -0.001 0.000 0.291 93 V C -0.856 175.160 176.094 -0.129 0.000 1.020 93 V CA -0.981 61.260 62.300 -0.097 0.000 0.848 93 V CB 0.743 32.572 31.823 0.009 0.000 0.990 93 V HN 0.805 nan 8.190 nan 0.000 0.430 94 Y N 2.610 122.971 120.300 0.103 0.000 2.309 94 Y HA 0.233 4.783 4.550 -0.001 0.000 0.327 94 Y C 0.191 176.218 175.900 0.212 0.000 1.172 94 Y CA -0.033 58.154 58.100 0.145 0.000 1.280 94 Y CB 0.711 39.233 38.460 0.104 0.000 1.234 94 Y HN 0.746 nan 8.280 nan 0.000 0.512 95 W N 5.014 126.454 121.300 0.233 0.000 2.253 95 W HA 0.173 4.833 4.660 -0.001 0.000 0.322 95 W C -0.728 175.910 176.519 0.199 0.000 1.342 95 W CA -0.571 56.879 57.345 0.175 0.000 1.218 95 W CB 0.414 29.955 29.460 0.135 0.000 1.205 95 W HN 0.416 nan 8.180 nan 0.000 0.551 96 D N 5.826 125.973 120.400 -0.422 0.000 2.505 96 D HA 0.138 4.778 4.640 -0.001 0.000 0.250 96 D C 1.363 177.158 176.300 -0.840 0.000 1.164 96 D CA -0.590 53.104 54.000 -0.510 0.000 0.870 96 D CB 1.157 41.854 40.800 -0.172 0.000 1.160 96 D HN 0.670 nan 8.370 nan 0.000 0.549 97 R N 2.417 122.272 120.500 -1.075 0.000 2.211 97 R HA -0.118 4.222 4.340 -0.001 0.000 0.240 97 R C -0.098 176.064 176.300 -0.230 0.000 1.144 97 R CA 1.040 56.706 56.100 -0.724 0.000 0.992 97 R CB -0.044 29.960 30.300 -0.493 0.000 0.869 97 R HN 0.178 nan 8.270 nan 0.000 0.462 98 D N 0.126 120.407 120.400 -0.198 0.000 2.349 98 D HA 0.153 4.792 4.640 -0.001 0.000 0.224 98 D C 0.574 176.855 176.300 -0.033 0.000 1.029 98 D CA 0.731 54.683 54.000 -0.080 0.000 0.879 98 D CB 0.248 41.005 40.800 -0.071 0.000 0.906 98 D HN 0.336 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.586 119.600 -0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.616 32.600 0.026 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411