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 1lek_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 0.000 176.133 176.117 0.026 0.000 1.063 1 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 1 I CB 0.000 37.816 38.000 -0.307 0.000 1.214 2 Q N 5.943 125.800 119.800 0.095 0.000 2.320 2 Q HA 0.582 4.922 4.340 -0.000 0.000 0.268 2 Q C -1.407 174.706 176.000 0.188 0.000 1.023 2 Q CA -0.574 55.343 55.803 0.190 0.000 0.744 2 Q CB 1.855 30.678 28.738 0.141 0.000 1.246 2 Q HN 0.466 nan 8.270 nan 0.000 0.462 3 K N 2.598 123.153 120.400 0.259 0.000 2.345 3 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 3 K C -0.851 175.850 176.600 0.168 0.000 0.934 3 K CA -0.873 55.523 56.287 0.182 0.000 0.801 3 K CB 1.993 34.586 32.500 0.154 0.000 1.137 3 K HN 0.471 nan 8.250 nan 0.000 0.424 4 T N 4.753 119.370 114.554 0.106 0.000 2.901 4 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 4 T C -2.024 172.662 174.700 -0.022 0.000 1.012 4 T CA -0.981 61.148 62.100 0.049 0.000 1.135 4 T CB 0.238 69.135 68.868 0.049 0.000 0.936 4 T HN 0.401 nan 8.240 nan 0.000 0.539 5 P HA 0.140 nan 4.420 nan 0.000 0.275 5 P C -0.682 176.566 177.300 -0.087 0.000 1.227 5 P CA -0.607 62.421 63.100 -0.120 0.000 0.781 5 P CB 0.734 32.224 31.700 -0.351 0.000 0.906 6 Q N 2.194 121.948 119.800 -0.076 0.000 2.243 6 Q HA 0.466 4.806 4.340 -0.000 0.000 0.252 6 Q C -0.036 175.932 176.000 -0.054 0.000 0.909 6 Q CA -0.331 55.441 55.803 -0.052 0.000 0.922 6 Q CB 1.299 30.006 28.738 -0.050 0.000 1.215 6 Q HN 0.490 nan 8.270 nan 0.000 0.427 7 I N 2.402 122.965 120.570 -0.012 0.000 2.410 7 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 7 I C -0.342 175.828 176.117 0.088 0.000 1.009 7 I CA -0.467 60.840 61.300 0.011 0.000 1.111 7 I CB 1.529 39.518 38.000 -0.019 0.000 1.262 7 I HN 0.302 nan 8.210 nan 0.000 0.443 8 Q N 5.276 125.177 119.800 0.168 0.000 2.331 8 Q HA 0.647 4.987 4.340 -0.000 0.000 0.267 8 Q C -1.248 174.939 176.000 0.312 0.000 1.006 8 Q CA -0.759 55.214 55.803 0.284 0.000 0.818 8 Q CB 3.409 32.375 28.738 0.380 0.000 1.276 8 Q HN 0.406 nan 8.270 nan 0.000 0.450 9 V N 3.779 123.873 119.914 0.301 0.000 2.448 9 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 9 V C -1.098 175.213 176.094 0.362 0.000 1.025 9 V CA -0.743 61.656 62.300 0.165 0.000 0.859 9 V CB 0.338 32.265 31.823 0.173 0.000 0.988 9 V HN 0.736 nan 8.190 nan 0.000 0.431 10 Y N 1.574 121.930 120.300 0.093 0.000 2.624 10 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 10 Y C -0.243 175.623 175.900 -0.056 0.000 1.155 10 Y CA -1.222 56.971 58.100 0.155 0.000 1.046 10 Y CB 1.072 39.615 38.460 0.138 0.000 1.316 10 Y HN 0.560 nan 8.280 nan 0.000 0.457 11 S N 0.756 116.592 115.700 0.226 0.000 2.654 11 S HA 0.480 4.950 4.470 -0.000 0.000 0.283 11 S C 0.754 175.454 174.600 0.166 0.000 1.180 11 S CA -0.517 57.735 58.200 0.088 0.000 1.021 11 S CB 2.148 65.513 63.200 0.275 0.000 1.018 11 S HN 0.975 nan 8.310 nan 0.000 0.532 12 R N 0.931 121.459 120.500 0.048 0.000 2.066 12 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 12 R C 0.337 176.509 176.300 -0.212 0.000 1.131 12 R CA 1.518 57.553 56.100 -0.107 0.000 0.955 12 R CB -0.477 29.679 30.300 -0.239 0.000 0.851 12 R HN 0.825 nan 8.270 nan 0.000 0.432 13 H N -0.601 118.528 119.070 0.098 0.000 2.616 13 H HA 0.384 4.940 4.556 -0.000 0.000 0.353 13 H C -2.261 173.142 175.328 0.125 0.000 1.170 13 H CA -2.702 53.395 56.048 0.082 0.000 1.212 13 H CB 1.219 31.005 29.762 0.040 0.000 1.653 13 H HN 0.007 nan 8.280 nan 0.000 0.537 14 P HA 0.012 nan 4.420 nan 0.000 0.265 14 P C -2.301 175.123 177.300 0.207 0.000 1.193 14 P CA -0.800 62.420 63.100 0.201 0.000 0.765 14 P CB -0.059 31.722 31.700 0.134 0.000 0.823 15 P HA 0.101 nan 4.420 nan 0.000 0.268 15 P C -0.743 176.632 177.300 0.125 0.000 1.205 15 P CA 0.377 63.627 63.100 0.250 0.000 0.771 15 P CB 0.825 32.803 31.700 0.464 0.000 0.858 16 E N 1.640 121.878 120.200 0.063 0.000 2.317 16 E HA 0.184 4.534 4.350 -0.000 0.000 0.270 16 E C -0.672 175.929 176.600 0.002 0.000 0.899 16 E CA -0.742 55.673 56.400 0.026 0.000 0.814 16 E CB 0.804 30.503 29.700 -0.001 0.000 1.296 16 E HN 0.360 nan 8.360 nan 0.000 0.404 17 N N 1.533 120.247 118.700 0.024 0.000 2.294 17 N HA 0.004 4.744 4.740 -0.000 0.000 0.263 17 N C 1.094 176.600 175.510 -0.006 0.000 1.281 17 N CA 1.672 54.735 53.050 0.021 0.000 0.846 17 N CB 0.945 39.455 38.487 0.038 0.000 1.061 17 N HN 0.940 nan 8.380 nan 0.000 0.478 18 G N 0.727 109.515 108.800 -0.020 0.000 2.217 18 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 18 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 18 G C -0.021 174.846 174.900 -0.055 0.000 0.990 18 G CA 0.224 45.307 45.100 -0.028 0.000 0.627 18 G HN 0.504 nan 8.290 nan 0.000 0.522 19 K N 1.535 121.885 120.400 -0.082 0.000 2.235 19 K HA 0.613 4.933 4.320 -0.000 0.000 0.266 19 K C -2.391 174.115 176.600 -0.157 0.000 0.980 19 K CA -2.316 53.910 56.287 -0.102 0.000 0.849 19 K CB 1.495 33.940 32.500 -0.093 0.000 1.098 19 K HN 0.030 nan 8.250 nan 0.000 0.445 20 P HA -0.021 nan 4.420 nan 0.000 0.265 20 P C -0.540 176.678 177.300 -0.137 0.000 1.187 20 P CA 0.196 63.219 63.100 -0.129 0.000 0.766 20 P CB 0.540 32.203 31.700 -0.062 0.000 0.820 21 N N 1.867 120.465 118.700 -0.170 0.000 3.344 21 N HA 0.506 5.246 4.740 -0.000 0.000 0.296 21 N C -1.686 173.913 175.510 0.149 0.000 1.571 21 N CA -0.497 52.526 53.050 -0.045 0.000 0.844 21 N CB 1.224 39.531 38.487 -0.301 0.000 1.718 21 N HN 0.110 nan 8.380 nan 0.000 0.589 22 I N 1.681 122.408 120.570 0.262 0.000 2.499 22 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 22 I C -0.961 175.159 176.117 0.004 0.000 1.048 22 I CA -0.798 60.608 61.300 0.176 0.000 1.062 22 I CB 2.329 40.344 38.000 0.025 0.000 1.238 22 I HN 0.318 nan 8.210 nan 0.000 0.426 23 L N 7.430 128.399 121.223 -0.423 0.000 2.309 23 L HA 0.545 4.885 4.340 -0.000 0.000 0.282 23 L C -0.668 175.869 176.870 -0.555 0.000 1.036 23 L CA 0.064 54.364 54.840 -0.899 0.000 0.806 23 L CB 0.954 42.012 42.059 -1.669 0.000 1.220 23 L HN 0.503 nan 8.230 nan 0.000 0.429 24 N N 3.341 121.657 118.700 -0.641 0.000 2.269 24 N HA 0.419 5.159 4.740 -0.000 0.000 0.304 24 N C -1.634 173.513 175.510 -0.606 0.000 1.072 24 N CA -0.382 52.291 53.050 -0.629 0.000 0.802 24 N CB 2.122 40.013 38.487 -0.994 0.000 1.348 24 N HN 0.588 nan 8.380 nan 0.000 0.484 25 c N 3.341 121.762 118.600 -0.299 0.000 2.407 25 c HA 0.391 4.961 4.570 -0.000 0.000 0.328 25 c C -1.147 172.991 174.090 0.080 0.000 1.137 25 c CA -0.654 55.602 56.329 -0.121 0.000 1.390 25 c CB -1.236 41.220 42.510 -0.091 0.000 1.989 25 c HN 0.667 nan 8.230 nan 0.000 0.432 26 Y N 5.493 125.808 120.300 0.025 0.000 2.353 26 Y HA 0.629 5.179 4.550 -0.000 0.000 0.340 26 Y C -0.338 175.624 175.900 0.104 0.000 0.972 26 Y CA -0.549 57.633 58.100 0.137 0.000 1.157 26 Y CB 1.349 39.989 38.460 0.299 0.000 1.157 26 Y HN 0.524 nan 8.280 nan 0.000 0.495 27 V N 6.563 126.461 119.914 -0.026 0.000 2.347 27 V HA 0.530 4.650 4.120 -0.000 0.000 0.280 27 V C 0.047 176.029 176.094 -0.185 0.000 1.021 27 V CA -0.358 61.872 62.300 -0.117 0.000 0.847 27 V CB 1.089 32.824 31.823 -0.147 0.000 0.990 27 V HN 0.875 nan 8.190 nan 0.000 0.444 28 T N 1.022 115.410 114.554 -0.277 0.000 2.864 28 T HA 0.560 4.910 4.350 -0.000 0.000 0.289 28 T C -0.170 174.294 174.700 -0.394 0.000 1.082 28 T CA -0.621 61.104 62.100 -0.624 0.000 1.009 28 T CB 1.738 69.975 68.868 -1.051 0.000 1.234 28 T HN 0.565 nan 8.240 nan 0.000 0.526 29 Q N 0.002 119.362 119.800 -0.735 0.000 2.457 29 Q HA -0.161 4.179 4.340 -0.000 0.000 0.283 29 Q C -0.712 175.278 176.000 -0.017 0.000 1.234 29 Q CA 0.786 56.427 55.803 -0.270 0.000 0.877 29 Q CB -2.109 26.538 28.738 -0.152 0.000 1.250 29 Q HN 0.676 nan 8.270 nan 0.000 0.481 30 F N -2.605 117.291 119.950 -0.089 0.000 2.541 30 F HA 0.904 5.431 4.527 0.000 0.000 0.331 30 F C -0.028 175.912 175.800 0.233 0.000 1.057 30 F CA -1.132 56.826 58.000 -0.070 0.000 0.975 30 F CB 1.591 40.351 39.000 -0.401 0.000 1.246 30 F HN 0.018 nan 8.300 nan 0.000 0.484 31 H N 0.863 120.149 119.070 0.360 0.000 3.139 31 H HA 0.274 4.830 4.556 -0.000 0.000 0.325 31 H C -3.117 172.481 175.328 0.449 0.000 1.146 31 H CA -1.325 54.959 56.048 0.394 0.000 1.351 31 H CB 2.906 32.831 29.762 0.272 0.000 2.005 31 H HN 0.515 nan 8.280 nan 0.000 0.517 32 P HA 0.085 nan 4.420 nan 0.000 0.272 32 P C -2.147 175.180 177.300 0.045 0.000 1.254 32 P CA -0.897 62.300 63.100 0.162 0.000 0.795 32 P CB 0.813 32.593 31.700 0.134 0.000 1.022 33 P HA -0.142 nan 4.420 nan 0.000 0.219 33 P C 0.770 178.083 177.300 0.021 0.000 1.150 33 P CA 1.188 63.918 63.100 -0.617 0.000 0.814 33 P CB -0.380 30.606 31.700 -1.190 0.000 0.787 34 H N 0.201 119.228 119.070 -0.070 0.000 3.034 34 H HA 0.270 4.826 4.556 0.000 0.000 0.324 34 H C -0.217 175.126 175.328 0.026 0.000 1.015 34 H CA 0.032 56.059 56.048 -0.036 0.000 1.429 34 H CB 0.051 29.772 29.762 -0.068 0.000 1.429 34 H HN 0.016 nan 8.280 nan 0.000 0.585 35 I N 3.727 124.347 120.570 0.084 0.000 2.793 35 I HA 0.116 4.286 4.170 -0.000 0.000 0.295 35 I C -1.636 174.421 176.117 -0.099 0.000 1.610 35 I CA -0.529 60.691 61.300 -0.133 0.000 0.986 35 I CB 2.137 39.976 38.000 -0.268 0.000 1.402 35 I HN 0.689 nan 8.210 nan 0.000 0.500 36 E N 6.718 126.828 120.200 -0.151 0.000 2.199 36 E HA 0.633 4.983 4.350 -0.000 0.000 0.265 36 E C -1.386 175.149 176.600 -0.108 0.000 0.882 36 E CA -0.616 55.727 56.400 -0.095 0.000 0.759 36 E CB 2.723 32.368 29.700 -0.091 0.000 1.148 36 E HN 0.347 nan 8.360 nan 0.000 0.412 37 I N 2.336 122.856 120.570 -0.082 0.000 2.499 37 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 37 I C -0.542 175.534 176.117 -0.069 0.000 1.048 37 I CA -0.600 60.647 61.300 -0.087 0.000 1.062 37 I CB 1.873 39.822 38.000 -0.084 0.000 1.238 37 I HN 0.324 nan 8.210 nan 0.000 0.426 38 Q N 6.145 125.900 119.800 -0.075 0.000 2.347 38 Q HA 0.630 4.970 4.340 -0.000 0.000 0.271 38 Q C -1.269 174.685 176.000 -0.076 0.000 1.064 38 Q CA -0.815 54.948 55.803 -0.068 0.000 0.800 38 Q CB 3.463 32.164 28.738 -0.062 0.000 1.304 38 Q HN 0.558 nan 8.270 nan 0.000 0.438 39 M N 3.317 122.875 119.600 -0.071 0.000 2.300 39 M HA 0.517 4.997 4.480 -0.000 0.000 0.348 39 M C -0.937 175.336 176.300 -0.045 0.000 1.151 39 M CA -0.482 54.774 55.300 -0.072 0.000 1.046 39 M CB 1.070 33.614 32.600 -0.093 0.000 1.647 39 M HN 0.351 nan 8.290 nan 0.000 0.451 40 L N 2.403 123.604 121.223 -0.036 0.000 2.354 40 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 40 L C -0.434 176.417 176.870 -0.031 0.000 1.005 40 L CA -0.852 53.966 54.840 -0.037 0.000 0.819 40 L CB 2.046 44.062 42.059 -0.072 0.000 1.311 40 L HN 0.623 nan 8.230 nan 0.000 0.423 41 K N 2.549 122.895 120.400 -0.092 0.000 2.450 41 K HA 0.294 4.614 4.320 -0.000 0.000 0.257 41 K C -0.574 175.903 176.600 -0.204 0.000 0.953 41 K CA -0.491 55.619 56.287 -0.294 0.000 0.844 41 K CB 0.765 33.158 32.500 -0.178 0.000 1.103 41 K HN 0.667 nan 8.250 nan 0.000 0.429 42 N N 3.202 121.771 118.700 -0.219 0.000 2.725 42 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 42 N C 0.506 175.993 175.510 -0.039 0.000 1.031 42 N CA 1.512 54.507 53.050 -0.091 0.000 0.720 42 N CB -1.272 37.165 38.487 -0.083 0.000 0.930 42 N HN 1.121 nan 8.380 nan 0.000 0.543 43 G N -1.031 107.753 108.800 -0.027 0.000 2.189 43 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 43 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 43 G C 0.021 174.904 174.900 -0.028 0.000 0.975 43 G CA 1.056 46.147 45.100 -0.015 0.000 0.644 43 G HN 0.710 nan 8.290 nan 0.000 0.537 44 K N 0.533 120.910 120.400 -0.037 0.000 2.270 44 K HA 0.515 4.835 4.320 -0.000 0.000 0.255 44 K C 0.451 177.033 176.600 -0.030 0.000 0.936 44 K CA -0.933 55.336 56.287 -0.029 0.000 0.809 44 K CB 0.890 33.376 32.500 -0.023 0.000 1.131 44 K HN 0.114 nan 8.250 nan 0.000 0.427 45 K N 4.940 125.324 120.400 -0.027 0.000 2.484 45 K HA 0.028 4.348 4.320 -0.000 0.000 0.280 45 K C -0.452 176.138 176.600 -0.016 0.000 1.013 45 K CA 0.005 56.276 56.287 -0.027 0.000 1.029 45 K CB 0.310 32.794 32.500 -0.027 0.000 0.902 45 K HN 0.536 nan 8.250 nan 0.000 0.481 46 I N 8.325 128.887 120.570 -0.014 0.000 2.416 46 I HA 0.072 4.242 4.170 -0.000 0.000 0.288 46 I C -0.942 175.167 176.117 -0.014 0.000 1.051 46 I CA -1.821 59.478 61.300 -0.001 0.000 1.375 46 I CB 1.318 39.323 38.000 0.009 0.000 1.407 46 I HN 0.708 nan 8.210 nan 0.000 0.516 47 P HA -0.154 nan 4.420 nan 0.000 0.216 47 P C 0.510 177.796 177.300 -0.022 0.000 1.153 47 P CA 1.280 64.372 63.100 -0.013 0.000 0.844 47 P CB 0.070 31.767 31.700 -0.005 0.000 0.787 48 K N 0.313 120.700 120.400 -0.021 0.000 2.862 48 K HA 0.271 4.591 4.320 -0.000 0.000 0.229 48 K C -0.102 176.459 176.600 -0.066 0.000 1.107 48 K CA -0.489 55.778 56.287 -0.033 0.000 1.222 48 K CB -0.984 31.505 32.500 -0.018 0.000 1.067 48 K HN -0.133 nan 8.250 nan 0.000 0.464 49 V N 1.923 121.790 119.914 -0.079 0.000 2.529 49 V HA 0.012 4.132 4.120 -0.000 0.000 0.292 49 V C 0.297 176.291 176.094 -0.166 0.000 1.028 49 V CA -0.115 62.109 62.300 -0.127 0.000 1.074 49 V CB 0.258 32.017 31.823 -0.106 0.000 0.958 49 V HN 0.455 nan 8.190 nan 0.000 0.481 50 E N 5.091 125.110 120.200 -0.302 0.000 2.197 50 E HA 0.448 4.798 4.350 -0.000 0.000 0.281 50 E C -0.709 175.701 176.600 -0.317 0.000 0.995 50 E CA -0.764 55.430 56.400 -0.342 0.000 0.808 50 E CB 1.310 30.699 29.700 -0.518 0.000 1.093 50 E HN 0.439 nan 8.360 nan 0.000 0.394 51 M N 2.296 121.818 119.600 -0.130 0.000 2.238 51 M HA 0.353 4.832 4.480 -0.000 0.000 0.350 51 M C -0.086 176.238 176.300 0.041 0.000 1.138 51 M CA -0.396 54.889 55.300 -0.025 0.000 1.040 51 M CB 0.775 33.382 32.600 0.011 0.000 1.639 51 M HN 0.664 nan 8.290 nan 0.000 0.451 52 S N 0.502 116.276 115.700 0.123 0.000 2.727 52 S HA 0.483 4.953 4.470 -0.000 0.000 0.278 52 S C -0.831 173.879 174.600 0.183 0.000 1.186 52 S CA -0.867 57.425 58.200 0.153 0.000 0.836 52 S CB 1.436 64.757 63.200 0.202 0.000 1.186 52 S HN 0.771 nan 8.310 nan 0.000 0.499 53 D N 0.403 120.892 120.400 0.147 0.000 2.686 53 D HA -0.141 4.499 4.640 -0.000 0.000 0.235 53 D C -0.329 176.100 176.300 0.215 0.000 1.160 53 D CA 0.848 54.940 54.000 0.154 0.000 0.645 53 D CB -0.757 40.134 40.800 0.152 0.000 1.039 53 D HN 0.602 nan 8.370 nan 0.000 0.423 54 M N 1.088 120.795 119.600 0.178 0.000 2.217 54 M HA 0.183 4.663 4.480 -0.000 0.000 0.354 54 M C 0.472 176.848 176.300 0.125 0.000 1.225 54 M CA 0.595 56.022 55.300 0.213 0.000 1.137 54 M CB 1.085 33.809 32.600 0.207 0.000 1.576 54 M HN 0.278 nan 8.290 nan 0.000 0.461 55 S N 4.514 120.299 115.700 0.142 0.000 2.683 55 S HA 0.774 5.244 4.470 -0.000 0.000 0.269 55 S C -1.332 173.242 174.600 -0.044 0.000 1.165 55 S CA -0.936 57.181 58.200 -0.138 0.000 0.840 55 S CB 1.423 64.497 63.200 -0.210 0.000 1.169 55 S HN 0.716 nan 8.310 nan 0.000 0.490 56 F N 0.092 119.952 119.950 -0.150 0.000 2.619 56 F HA 0.848 5.374 4.527 -0.000 0.000 0.308 56 F C 0.123 175.719 175.800 -0.340 0.000 1.097 56 F CA -0.653 57.198 58.000 -0.248 0.000 0.953 56 F CB 1.189 39.925 39.000 -0.439 0.000 1.287 56 F HN 0.853 nan 8.300 nan 0.000 0.446 57 S N 0.845 116.476 115.700 -0.114 0.000 2.632 57 S HA 0.261 4.731 4.470 -0.000 0.000 0.267 57 S C 1.061 175.480 174.600 -0.302 0.000 1.193 57 S CA -0.178 57.877 58.200 -0.241 0.000 1.003 57 S CB 0.850 63.966 63.200 -0.140 0.000 1.073 57 S HN 0.948 nan 8.310 nan 0.000 0.553 58 K N 0.308 120.511 120.400 -0.329 0.000 2.209 58 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 58 K C 0.900 177.146 176.600 -0.590 0.000 1.048 58 K CA 1.611 57.613 56.287 -0.474 0.000 0.940 58 K CB -0.627 31.702 32.500 -0.285 0.000 0.729 58 K HN 0.726 nan 8.250 nan 0.000 0.451 59 D N -0.331 119.883 120.400 -0.310 0.000 2.319 59 D HA -0.133 4.507 4.640 -0.000 0.000 0.230 59 D C -0.311 175.975 176.300 -0.022 0.000 1.094 59 D CA -0.124 53.785 54.000 -0.152 0.000 0.856 59 D CB -0.475 40.316 40.800 -0.014 0.000 0.915 59 D HN 0.541 nan 8.370 nan 0.000 0.517 60 W N 0.511 121.784 121.300 -0.045 0.000 2.062 60 W HA -0.285 4.375 4.660 -0.000 0.000 0.257 60 W C 0.485 176.880 176.519 -0.208 0.000 1.024 60 W CA 0.508 57.747 57.345 -0.176 0.000 0.471 60 W CB -2.510 26.823 29.460 -0.212 0.000 2.039 60 W HN 0.196 nan 8.180 nan 0.000 1.321 61 S N 0.563 116.337 115.700 0.124 0.000 2.576 61 S HA 0.543 5.013 4.470 -0.000 0.000 0.276 61 S C -0.126 174.456 174.600 -0.030 0.000 1.339 61 S CA -0.640 57.630 58.200 0.115 0.000 1.039 61 S CB 0.730 64.005 63.200 0.125 0.000 0.902 61 S HN 0.068 nan 8.310 nan 0.000 0.516 62 F N 1.315 121.087 119.950 -0.296 0.000 2.382 62 F HA 0.514 5.041 4.527 0.000 0.000 0.331 62 F C 0.013 175.573 175.800 -0.399 0.000 1.121 62 F CA -0.387 57.365 58.000 -0.413 0.000 1.183 62 F CB 0.507 38.908 39.000 -0.997 0.000 1.207 62 F HN 0.521 nan 8.300 nan 0.000 0.555 63 Y N 2.189 122.476 120.300 -0.022 0.000 2.457 63 Y HA 0.691 5.241 4.550 0.000 0.000 0.343 63 Y C -0.473 175.536 175.900 0.183 0.000 0.994 63 Y CA -1.317 56.787 58.100 0.006 0.000 1.031 63 Y CB 2.052 40.482 38.460 -0.051 0.000 1.246 63 Y HN 0.458 nan 8.280 nan 0.000 0.449 64 I N 3.161 123.923 120.570 0.320 0.000 2.842 64 I HA 0.505 4.675 4.170 -0.000 0.000 0.297 64 I C -2.197 174.167 176.117 0.411 0.000 1.380 64 I CA -1.005 60.518 61.300 0.372 0.000 1.018 64 I CB 2.151 40.356 38.000 0.341 0.000 1.311 64 I HN 0.570 nan 8.210 nan 0.000 0.439 65 L N 6.553 128.017 121.223 0.401 0.000 2.346 65 L HA 0.922 5.262 4.340 -0.000 0.000 0.276 65 L C -0.931 176.061 176.870 0.204 0.000 1.006 65 L CA -0.084 54.975 54.840 0.365 0.000 0.817 65 L CB 1.690 43.936 42.059 0.311 0.000 1.272 65 L HN 0.634 nan 8.230 nan 0.000 0.421 66 A N 3.027 125.921 122.820 0.123 0.000 2.343 66 A HA 0.810 5.130 4.320 -0.000 0.000 0.316 66 A C -1.472 176.111 177.584 -0.002 0.000 1.104 66 A CA -0.296 51.742 52.037 0.003 0.000 0.768 66 A CB 0.563 19.542 19.000 -0.036 0.000 1.213 66 A HN 1.031 nan 8.150 nan 0.000 0.456 67 H N -1.147 117.863 119.070 -0.100 0.000 3.046 67 H HA 0.866 5.422 4.556 -0.000 0.000 0.361 67 H C -0.779 174.472 175.328 -0.128 0.000 1.235 67 H CA -0.212 55.742 56.048 -0.156 0.000 1.146 67 H CB 1.653 31.327 29.762 -0.147 0.000 1.859 67 H HN 0.603 nan 8.280 nan 0.000 0.548 68 T N 0.362 114.883 114.554 -0.054 0.000 2.868 68 T HA 0.301 4.651 4.350 -0.000 0.000 0.306 68 T C -1.291 173.412 174.700 0.006 0.000 1.224 68 T CA -0.874 61.193 62.100 -0.055 0.000 1.012 68 T CB 1.524 70.330 68.868 -0.104 0.000 1.221 68 T HN 0.744 nan 8.240 nan 0.000 0.499 69 E N 1.723 121.961 120.200 0.064 0.000 2.343 69 E HA 0.581 4.931 4.350 -0.000 0.000 0.269 69 E C -0.868 175.858 176.600 0.209 0.000 1.047 69 E CA -0.473 56.005 56.400 0.130 0.000 0.874 69 E CB 0.909 30.662 29.700 0.088 0.000 1.033 69 E HN 0.462 nan 8.360 nan 0.000 0.409 70 F N -1.755 118.124 119.950 -0.118 0.000 2.693 70 F HA 0.439 4.966 4.527 -0.000 0.000 0.309 70 F C -1.285 174.458 175.800 -0.095 0.000 1.129 70 F CA -1.236 56.687 58.000 -0.129 0.000 0.948 70 F CB 1.164 39.971 39.000 -0.321 0.000 1.315 70 F HN 0.085 nan 8.300 nan 0.000 0.447 71 T N 3.450 117.865 114.554 -0.232 0.000 2.912 71 T HA 0.488 4.838 4.350 -0.000 0.000 0.326 71 T C -2.808 171.744 174.700 -0.247 0.000 1.080 71 T CA -1.136 60.777 62.100 -0.312 0.000 1.000 71 T CB 0.997 69.807 68.868 -0.098 0.000 1.008 71 T HN 0.371 nan 8.240 nan 0.000 0.473 72 P HA 0.218 nan 4.420 nan 0.000 0.265 72 P C -0.163 177.200 177.300 0.106 0.000 1.187 72 P CA 0.067 63.142 63.100 -0.042 0.000 0.766 72 P CB 0.522 32.213 31.700 -0.014 0.000 0.820 73 T N 0.904 115.600 114.554 0.237 0.000 2.916 73 T HA 0.144 4.494 4.350 -0.000 0.000 0.292 73 T C 1.037 175.842 174.700 0.174 0.000 1.055 73 T CA -0.208 61.991 62.100 0.164 0.000 1.009 73 T CB 1.640 70.601 68.868 0.156 0.000 1.118 73 T HN 0.292 nan 8.240 nan 0.000 0.497 74 E N 0.785 121.051 120.200 0.110 0.000 2.110 74 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 74 E C 1.869 178.523 176.600 0.090 0.000 0.988 74 E CA 2.101 58.553 56.400 0.087 0.000 0.804 74 E CB -0.022 29.709 29.700 0.052 0.000 0.745 74 E HN 0.717 nan 8.360 nan 0.000 0.458 75 T N -2.473 112.135 114.554 0.090 0.000 3.054 75 T HA 0.172 4.522 4.350 -0.000 0.000 0.255 75 T C 0.040 174.791 174.700 0.086 0.000 1.035 75 T CA -0.455 61.689 62.100 0.073 0.000 0.941 75 T CB 0.064 68.957 68.868 0.043 0.000 1.026 75 T HN -0.160 nan 8.240 nan 0.000 0.533 76 D N 3.833 124.312 120.400 0.132 0.000 2.350 76 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 76 D C 0.440 176.809 176.300 0.116 0.000 1.119 76 D CA 0.372 54.416 54.000 0.075 0.000 0.886 76 D CB 1.580 42.440 40.800 0.100 0.000 1.195 76 D HN 0.504 nan 8.370 nan 0.000 0.437 77 T N -0.414 114.130 114.554 -0.016 0.000 2.895 77 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 77 T C -0.607 174.063 174.700 -0.051 0.000 1.014 77 T CA -0.707 61.475 62.100 0.136 0.000 1.037 77 T CB 0.870 69.840 68.868 0.171 0.000 1.006 77 T HN 0.180 nan 8.240 nan 0.000 0.468 78 Y N 0.122 120.640 120.300 0.364 0.000 2.536 78 Y HA 0.760 5.310 4.550 0.000 0.000 0.347 78 Y C 0.268 176.264 175.900 0.159 0.000 1.000 78 Y CA -0.864 57.354 58.100 0.197 0.000 1.051 78 Y CB 2.438 40.942 38.460 0.073 0.000 1.259 78 Y HN 1.208 nan 8.280 nan 0.000 0.468 79 A N 0.444 123.321 122.820 0.095 0.000 2.602 79 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 79 A C -1.940 175.574 177.584 -0.116 0.000 1.114 79 A CA -0.741 51.218 52.037 -0.129 0.000 0.683 79 A CB 1.276 19.925 19.000 -0.585 0.000 1.281 79 A HN 0.828 nan 8.150 nan 0.000 0.416 80 c N 0.732 119.246 118.600 -0.143 0.000 2.397 80 c HA 0.786 5.356 4.570 -0.000 0.000 0.325 80 c C -0.122 173.892 174.090 -0.126 0.000 1.201 80 c CA -0.448 55.813 56.329 -0.113 0.000 1.377 80 c CB 0.146 42.606 42.510 -0.082 0.000 2.038 80 c HN 0.887 nan 8.230 nan 0.000 0.457 81 R N 4.688 125.117 120.500 -0.117 0.000 2.294 81 R HA 0.781 5.121 4.340 -0.000 0.000 0.319 81 R C -1.396 174.843 176.300 -0.101 0.000 0.984 81 R CA -0.271 55.764 56.100 -0.109 0.000 0.861 81 R CB 1.186 31.426 30.300 -0.100 0.000 1.104 81 R HN 0.651 nan 8.270 nan 0.000 0.451 82 V N 4.638 124.490 119.914 -0.103 0.000 2.604 82 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 82 V C -0.715 175.315 176.094 -0.108 0.000 1.043 82 V CA -0.911 61.315 62.300 -0.122 0.000 0.888 82 V CB 2.075 33.806 31.823 -0.154 0.000 0.995 82 V HN 0.749 nan 8.190 nan 0.000 0.429 83 K N 4.020 124.348 120.400 -0.120 0.000 2.450 83 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 83 K C -1.008 175.524 176.600 -0.113 0.000 0.953 83 K CA -0.643 55.577 56.287 -0.110 0.000 0.844 83 K CB 1.694 34.120 32.500 -0.123 0.000 1.103 83 K HN 0.795 nan 8.250 nan 0.000 0.429 84 H N 1.812 120.763 119.070 -0.198 0.000 2.806 84 H HA 0.099 4.655 4.556 -0.000 0.000 0.367 84 H C -0.355 174.896 175.328 -0.128 0.000 1.136 84 H CA -0.472 55.456 56.048 -0.201 0.000 1.178 84 H CB 2.121 31.763 29.762 -0.200 0.000 1.718 84 H HN 0.578 nan 8.280 nan 0.000 0.540 85 D N 1.616 121.635 120.400 -0.634 0.000 2.228 85 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 85 D C 1.882 178.070 176.300 -0.187 0.000 0.988 85 D CA 1.879 55.660 54.000 -0.365 0.000 0.864 85 D CB 0.186 40.778 40.800 -0.346 0.000 0.928 85 D HN 0.544 nan 8.370 nan 0.000 0.469 86 S N -1.144 114.501 115.700 -0.092 0.000 2.555 86 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 86 S C 0.734 175.376 174.600 0.070 0.000 0.978 86 S CA 0.196 58.458 58.200 0.104 0.000 0.934 86 S CB -0.191 63.196 63.200 0.312 0.000 0.766 86 S HN 0.124 nan 8.310 nan 0.000 0.533 87 M N 0.121 119.741 119.600 0.033 0.000 2.464 87 M HA 0.616 5.096 4.480 -0.000 0.000 0.308 87 M C 0.888 177.178 176.300 -0.017 0.000 1.127 87 M CA -0.439 54.869 55.300 0.014 0.000 0.913 87 M CB 2.108 34.719 32.600 0.019 0.000 1.689 87 M HN 0.031 nan 8.290 nan 0.000 0.445 88 A N 1.914 124.727 122.820 -0.013 0.000 1.930 88 A HA 0.043 4.362 4.320 -0.000 0.000 0.217 88 A C 0.515 178.084 177.584 -0.025 0.000 1.175 88 A CA 1.289 53.315 52.037 -0.020 0.000 0.627 88 A CB -0.003 18.991 19.000 -0.011 0.000 0.815 88 A HN 0.854 nan 8.150 nan 0.000 0.443 89 E N -0.951 119.237 120.200 -0.021 0.000 2.336 89 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 89 E C -2.831 173.751 176.600 -0.029 0.000 0.906 89 E CA -2.511 53.874 56.400 -0.024 0.000 0.781 89 E CB 1.089 30.780 29.700 -0.016 0.000 1.261 89 E HN 0.003 nan 8.360 nan 0.000 0.436 90 P HA 0.000 nan 4.420 nan 0.000 0.266 90 P C -1.120 176.156 177.300 -0.039 0.000 1.195 90 P CA 0.100 63.172 63.100 -0.046 0.000 0.768 90 P CB 0.437 32.106 31.700 -0.051 0.000 0.838 91 K N 1.622 121.993 120.400 -0.048 0.000 2.265 91 K HA 0.402 4.722 4.320 -0.000 0.000 0.267 91 K C -0.929 175.634 176.600 -0.062 0.000 0.994 91 K CA -0.329 55.934 56.287 -0.040 0.000 0.860 91 K CB 0.636 33.116 32.500 -0.034 0.000 1.099 91 K HN 0.314 nan 8.250 nan 0.000 0.448 92 T N 3.464 117.979 114.554 -0.064 0.000 2.772 92 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 92 T C -0.802 173.820 174.700 -0.131 0.000 0.994 92 T CA -0.581 61.439 62.100 -0.133 0.000 0.951 92 T CB 1.037 69.796 68.868 -0.182 0.000 0.933 92 T HN 0.254 nan 8.240 nan 0.000 0.447 93 V N 4.557 124.396 119.914 -0.125 0.000 2.435 93 V HA 0.429 4.549 4.120 -0.000 0.000 0.290 93 V C -0.692 175.363 176.094 -0.065 0.000 1.030 93 V CA -0.978 61.306 62.300 -0.026 0.000 0.881 93 V CB 0.821 32.662 31.823 0.029 0.000 0.983 93 V HN 0.758 nan 8.190 nan 0.000 0.445 94 Y N 1.962 122.319 120.300 0.094 0.000 2.316 94 Y HA 0.328 4.878 4.550 -0.001 0.000 0.324 94 Y C 0.020 176.052 175.900 0.220 0.000 1.267 94 Y CA -0.181 58.005 58.100 0.142 0.000 1.311 94 Y CB 0.835 39.359 38.460 0.107 0.000 1.267 94 Y HN 0.747 nan 8.280 nan 0.000 0.516 95 W N 4.075 125.523 121.300 0.246 0.000 2.345 95 W HA 0.211 4.870 4.660 -0.000 0.000 0.308 95 W C -0.765 175.870 176.519 0.192 0.000 1.273 95 W CA -1.127 56.322 57.345 0.174 0.000 1.243 95 W CB 0.425 29.973 29.460 0.147 0.000 1.260 95 W HN 0.368 nan 8.180 nan 0.000 0.509 96 D N 6.148 126.489 120.400 -0.098 0.000 2.473 96 D HA 0.099 4.739 4.640 -0.000 0.000 0.226 96 D C 1.449 177.449 176.300 -0.499 0.000 1.089 96 D CA -0.414 53.445 54.000 -0.236 0.000 0.883 96 D CB 0.629 41.402 40.800 -0.045 0.000 1.029 96 D HN 0.665 nan 8.370 nan 0.000 0.517 97 R N 1.999 121.981 120.500 -0.863 0.000 2.285 97 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 97 R C -0.006 176.123 176.300 -0.285 0.000 1.068 97 R CA 0.936 56.564 56.100 -0.787 0.000 1.004 97 R CB 0.175 29.895 30.300 -0.968 0.000 0.873 97 R HN 0.100 nan 8.270 nan 0.000 0.467 98 D N 0.278 120.555 120.400 -0.206 0.000 2.349 98 D HA 0.034 4.674 4.640 -0.000 0.000 0.214 98 D C 0.811 177.080 176.300 -0.051 0.000 1.063 98 D CA -0.001 53.940 54.000 -0.099 0.000 0.847 98 D CB 0.119 40.867 40.800 -0.086 0.000 0.933 98 D HN 0.272 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.574 119.600 -0.044 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.300 55.300 0.000 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411