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 3ch1_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 0.000 176.220 176.117 0.172 0.000 1.063 1 I CA 0.000 61.359 61.300 0.099 0.000 1.566 1 I CB 0.000 38.035 38.000 0.059 0.000 1.214 2 Q N 1.931 121.834 119.800 0.171 0.000 2.266 2 Q HA 0.625 4.961 4.340 -0.005 0.000 0.261 2 Q C -1.584 174.551 176.000 0.225 0.000 0.985 2 Q CA -0.926 55.031 55.803 0.256 0.000 0.873 2 Q CB 2.133 31.002 28.738 0.219 0.000 1.306 2 Q HN 0.339 nan 8.270 nan 0.000 0.447 3 K N 1.324 121.903 120.400 0.298 0.000 2.292 3 K HA 0.329 4.646 4.320 -0.005 0.000 0.257 3 K C -0.525 176.211 176.600 0.228 0.000 0.940 3 K CA -0.590 55.830 56.287 0.222 0.000 0.811 3 K CB 1.989 34.613 32.500 0.207 0.000 1.120 3 K HN 0.753 nan 8.250 nan 0.000 0.428 4 T N 0.784 115.432 114.554 0.157 0.000 2.817 4 T HA 0.313 4.659 4.350 -0.005 0.000 0.293 4 T C -2.207 172.540 174.700 0.078 0.000 0.964 4 T CA -1.992 60.181 62.100 0.122 0.000 1.085 4 T CB 0.558 69.487 68.868 0.103 0.000 0.921 4 T HN 0.243 nan 8.240 nan 0.000 0.502 5 P HA 0.097 nan 4.420 nan 0.000 0.265 5 P C -0.570 176.750 177.300 0.033 0.000 1.193 5 P CA -0.079 63.038 63.100 0.027 0.000 0.765 5 P CB 0.449 32.056 31.700 -0.155 0.000 0.823 6 Q N 2.524 122.352 119.800 0.047 0.000 2.241 6 Q HA 0.525 4.862 4.340 -0.005 0.000 0.254 6 Q C -0.009 175.999 176.000 0.014 0.000 0.917 6 Q CA -0.399 55.419 55.803 0.025 0.000 0.919 6 Q CB 1.505 30.252 28.738 0.014 0.000 1.237 6 Q HN 0.456 nan 8.270 nan 0.000 0.434 7 I N 1.638 122.230 120.570 0.037 0.000 2.466 7 I HA 0.306 4.473 4.170 -0.005 0.000 0.289 7 I C -0.248 175.944 176.117 0.126 0.000 1.026 7 I CA -0.534 60.804 61.300 0.063 0.000 1.078 7 I CB 1.890 39.912 38.000 0.036 0.000 1.249 7 I HN 0.271 nan 8.210 nan 0.000 0.429 8 Q N 4.848 124.782 119.800 0.223 0.000 2.356 8 Q HA 0.697 5.034 4.340 -0.005 0.000 0.270 8 Q C -1.419 174.822 176.000 0.401 0.000 1.058 8 Q CA -0.924 55.073 55.803 0.324 0.000 0.802 8 Q CB 3.614 32.574 28.738 0.369 0.000 1.303 8 Q HN 0.411 nan 8.270 nan 0.000 0.444 9 V N 3.480 123.615 119.914 0.368 0.000 2.444 9 V HA 0.628 4.745 4.120 -0.005 0.000 0.294 9 V C -1.114 175.251 176.094 0.452 0.000 1.022 9 V CA -0.697 61.754 62.300 0.252 0.000 0.850 9 V CB 0.458 32.397 31.823 0.193 0.000 0.992 9 V HN 0.772 nan 8.190 nan 0.000 0.426 10 Y N 1.708 122.100 120.300 0.152 0.000 2.741 10 Y HA 0.754 5.301 4.550 -0.005 0.000 0.339 10 Y C -0.428 175.466 175.900 -0.011 0.000 1.226 10 Y CA -1.192 57.048 58.100 0.234 0.000 1.072 10 Y CB 0.929 39.494 38.460 0.175 0.000 1.331 10 Y HN 0.549 nan 8.280 nan 0.000 0.453 11 S N 0.959 116.777 115.700 0.197 0.000 2.608 11 S HA 0.480 4.947 4.470 -0.005 0.000 0.291 11 S C 0.723 175.372 174.600 0.082 0.000 1.146 11 S CA -0.499 57.708 58.200 0.011 0.000 1.043 11 S CB 2.316 65.648 63.200 0.221 0.000 1.037 11 S HN 1.048 nan 8.310 nan 0.000 0.520 12 R N 0.826 121.283 120.500 -0.072 0.000 2.070 12 R HA -0.071 4.266 4.340 -0.005 0.000 0.232 12 R C 0.260 176.409 176.300 -0.252 0.000 1.138 12 R CA 1.307 57.277 56.100 -0.216 0.000 0.936 12 R CB -0.298 29.739 30.300 -0.439 0.000 0.839 12 R HN 0.797 nan 8.270 nan 0.000 0.429 13 H N -0.179 118.945 119.070 0.091 0.000 2.544 13 H HA 0.317 4.870 4.556 -0.005 0.000 0.342 13 H C -2.233 173.166 175.328 0.118 0.000 1.185 13 H CA -2.747 53.350 56.048 0.082 0.000 1.264 13 H CB 0.786 30.577 29.762 0.049 0.000 1.607 13 H HN 0.111 nan 8.280 nan 0.000 0.550 14 P HA 0.014 nan 4.420 nan 0.000 0.264 14 P C -2.308 175.110 177.300 0.195 0.000 1.193 14 P CA -0.744 62.467 63.100 0.185 0.000 0.763 14 P CB -0.195 31.581 31.700 0.127 0.000 0.810 15 P HA 0.204 nan 4.420 nan 0.000 0.275 15 P C -0.657 176.736 177.300 0.154 0.000 1.227 15 P CA 0.137 63.395 63.100 0.264 0.000 0.781 15 P CB 1.119 33.133 31.700 0.524 0.000 0.906 16 E N 2.061 122.314 120.200 0.087 0.000 2.278 16 E HA 0.188 4.535 4.350 -0.005 0.000 0.272 16 E C -0.675 175.935 176.600 0.017 0.000 0.890 16 E CA -0.771 55.658 56.400 0.048 0.000 0.770 16 E CB 1.144 30.857 29.700 0.022 0.000 1.212 16 E HN 0.331 nan 8.360 nan 0.000 0.415 17 N N 1.636 120.358 118.700 0.036 0.000 2.412 17 N HA 0.023 4.759 4.740 -0.005 0.000 0.258 17 N C 0.916 176.421 175.510 -0.009 0.000 1.236 17 N CA 1.699 54.764 53.050 0.026 0.000 0.882 17 N CB 1.024 39.537 38.487 0.044 0.000 1.066 17 N HN 0.907 nan 8.380 nan 0.000 0.465 18 G N 1.450 110.231 108.800 -0.032 0.000 2.212 18 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.266 18 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.266 18 G C 0.283 175.145 174.900 -0.063 0.000 0.978 18 G CA 0.445 45.522 45.100 -0.040 0.000 0.632 18 G HN 0.614 nan 8.290 nan 0.000 0.537 19 K N 1.469 121.820 120.400 -0.082 0.000 2.234 19 K HA 0.490 4.807 4.320 -0.005 0.000 0.277 19 K C -2.431 174.082 176.600 -0.144 0.000 1.038 19 K CA -2.151 54.083 56.287 -0.089 0.000 0.888 19 K CB 1.243 33.705 32.500 -0.063 0.000 1.091 19 K HN -0.013 nan 8.250 nan 0.000 0.467 20 P HA 0.032 nan 4.420 nan 0.000 0.265 20 P C -0.864 176.379 177.300 -0.095 0.000 1.193 20 P CA 0.057 63.082 63.100 -0.124 0.000 0.765 20 P CB 0.561 32.223 31.700 -0.063 0.000 0.823 21 N N 1.995 120.638 118.700 -0.096 0.000 3.204 21 N HA 0.520 5.256 4.740 -0.005 0.000 0.285 21 N C -1.589 174.053 175.510 0.220 0.000 1.536 21 N CA -0.562 52.531 53.050 0.072 0.000 0.832 21 N CB 1.181 39.650 38.487 -0.030 0.000 1.645 21 N HN 0.077 nan 8.380 nan 0.000 0.586 22 I N 1.380 122.100 120.570 0.250 0.000 2.465 22 I HA 0.370 4.537 4.170 -0.005 0.000 0.291 22 I C -0.749 175.291 176.117 -0.129 0.000 1.014 22 I CA -0.707 60.659 61.300 0.110 0.000 1.093 22 I CB 2.069 40.082 38.000 0.021 0.000 1.267 22 I HN 0.314 nan 8.210 nan 0.000 0.431 23 L N 7.365 128.290 121.223 -0.497 0.000 2.272 23 L HA 0.507 4.844 4.340 -0.005 0.000 0.289 23 L C -0.613 175.912 176.870 -0.576 0.000 1.032 23 L CA 0.010 54.272 54.840 -0.964 0.000 0.810 23 L CB 0.450 41.501 42.059 -1.681 0.000 1.205 23 L HN 0.485 nan 8.230 nan 0.000 0.422 24 N N 3.489 121.799 118.700 -0.650 0.000 2.443 24 N HA 0.353 5.089 4.740 -0.005 0.000 0.295 24 N C -1.220 173.997 175.510 -0.489 0.000 1.076 24 N CA -0.300 52.397 53.050 -0.588 0.000 0.919 24 N CB 1.786 39.690 38.487 -0.971 0.000 1.176 24 N HN 0.598 nan 8.380 nan 0.000 0.487 25 c N 4.047 122.526 118.600 -0.202 0.000 2.321 25 c HA 0.408 4.975 4.570 -0.005 0.000 0.323 25 c C -1.041 173.138 174.090 0.148 0.000 1.191 25 c CA -0.739 55.568 56.329 -0.037 0.000 1.455 25 c CB -1.365 41.119 42.510 -0.043 0.000 2.083 25 c HN 0.637 nan 8.230 nan 0.000 0.442 26 Y N 5.868 126.233 120.300 0.108 0.000 2.369 26 Y HA 0.649 5.196 4.550 -0.005 0.000 0.337 26 Y C -0.566 175.446 175.900 0.186 0.000 0.961 26 Y CA -0.643 57.575 58.100 0.197 0.000 1.186 26 Y CB 1.185 39.846 38.460 0.334 0.000 1.139 26 Y HN 0.527 nan 8.280 nan 0.000 0.494 27 V N 6.438 126.358 119.914 0.011 0.000 2.409 27 V HA 0.586 4.703 4.120 -0.005 0.000 0.291 27 V C -0.126 175.993 176.094 0.043 0.000 1.020 27 V CA -0.441 61.867 62.300 0.013 0.000 0.848 27 V CB 1.449 33.294 31.823 0.038 0.000 0.990 27 V HN 0.858 nan 8.190 nan 0.000 0.430 28 T N 1.003 115.549 114.554 -0.013 0.000 2.887 28 T HA 0.566 4.913 4.350 -0.005 0.000 0.292 28 T C -0.367 174.387 174.700 0.089 0.000 1.087 28 T CA -0.603 61.475 62.100 -0.036 0.000 1.009 28 T CB 1.991 70.680 68.868 -0.297 0.000 1.203 28 T HN 0.472 nan 8.240 nan 0.000 0.518 29 Q N -0.499 119.301 119.800 0.001 0.000 2.494 29 Q HA -0.142 4.194 4.340 -0.005 0.000 0.272 29 Q C -0.536 175.527 176.000 0.104 0.000 1.145 29 Q CA 0.746 56.565 55.803 0.026 0.000 0.943 29 Q CB -2.650 26.108 28.738 0.033 0.000 1.338 29 Q HN 0.839 nan 8.270 nan 0.000 0.492 30 F N -1.418 118.583 119.950 0.085 0.000 2.523 30 F HA 0.836 5.360 4.527 -0.005 0.000 0.329 30 F C 0.009 175.975 175.800 0.277 0.000 1.061 30 F CA -1.330 56.682 58.000 0.020 0.000 0.967 30 F CB 1.495 40.287 39.000 -0.346 0.000 1.218 30 F HN 0.064 nan 8.300 nan 0.000 0.480 31 H N 1.106 120.429 119.070 0.421 0.000 3.086 31 H HA 0.442 4.995 4.556 -0.005 0.000 0.353 31 H C -3.105 172.527 175.328 0.507 0.000 1.134 31 H CA -1.790 54.526 56.048 0.447 0.000 1.248 31 H CB 2.765 32.709 29.762 0.303 0.000 1.878 31 H HN 0.488 nan 8.280 nan 0.000 0.527 32 P HA 0.103 nan 4.420 nan 0.000 0.273 32 P C -2.262 174.986 177.300 -0.087 0.000 1.250 32 P CA -1.325 61.422 63.100 -0.588 0.000 0.793 32 P CB 0.651 32.132 31.700 -0.365 0.000 1.011 33 P HA -0.093 nan 4.420 nan 0.000 0.223 33 P C 0.514 177.809 177.300 -0.007 0.000 1.151 33 P CA 1.202 63.967 63.100 -0.559 0.000 0.787 33 P CB -0.401 30.446 31.700 -1.422 0.000 0.788 34 H N 0.436 119.446 119.070 -0.099 0.000 2.886 34 H HA 0.435 4.988 4.556 -0.005 0.000 0.329 34 H C -0.331 174.992 175.328 -0.008 0.000 1.044 34 H CA 0.325 56.334 56.048 -0.065 0.000 1.456 34 H CB -0.227 29.470 29.762 -0.109 0.000 1.464 34 H HN -0.054 nan 8.280 nan 0.000 0.573 35 I N 3.702 123.898 120.570 -0.624 0.000 2.918 35 I HA 0.242 4.409 4.170 -0.005 0.000 0.301 35 I C -1.326 174.492 176.117 -0.498 0.000 1.312 35 I CA -0.627 60.380 61.300 -0.488 0.000 1.007 35 I CB 2.001 39.649 38.000 -0.587 0.000 1.281 35 I HN 0.693 nan 8.210 nan 0.000 0.440 36 E N 6.512 126.511 120.200 -0.336 0.000 2.165 36 E HA 0.565 4.912 4.350 -0.005 0.000 0.266 36 E C -1.367 175.133 176.600 -0.166 0.000 0.889 36 E CA -0.422 55.845 56.400 -0.221 0.000 0.756 36 E CB 2.233 31.841 29.700 -0.152 0.000 1.131 36 E HN 0.341 nan 8.360 nan 0.000 0.411 37 I N 2.860 123.347 120.570 -0.138 0.000 2.418 37 I HA 0.248 4.415 4.170 -0.005 0.000 0.287 37 I C -0.359 175.708 176.117 -0.083 0.000 1.008 37 I CA -0.515 60.719 61.300 -0.110 0.000 1.104 37 I CB 1.600 39.540 38.000 -0.100 0.000 1.264 37 I HN 0.331 nan 8.210 nan 0.000 0.438 38 Q N 6.334 126.088 119.800 -0.075 0.000 2.365 38 Q HA 0.654 4.991 4.340 -0.005 0.000 0.269 38 Q C -1.147 174.816 176.000 -0.062 0.000 1.061 38 Q CA -0.786 54.979 55.803 -0.063 0.000 0.816 38 Q CB 3.206 31.911 28.738 -0.055 0.000 1.325 38 Q HN 0.542 nan 8.270 nan 0.000 0.446 39 M N 3.427 122.994 119.600 -0.054 0.000 2.294 39 M HA 0.496 4.973 4.480 -0.005 0.000 0.335 39 M C -1.147 175.146 176.300 -0.013 0.000 1.079 39 M CA -0.560 54.712 55.300 -0.046 0.000 0.982 39 M CB 1.196 33.754 32.600 -0.071 0.000 1.651 39 M HN 0.373 nan 8.290 nan 0.000 0.437 40 L N 2.739 123.966 121.223 0.008 0.000 2.346 40 L HA 0.621 4.958 4.340 -0.005 0.000 0.274 40 L C -0.381 176.504 176.870 0.024 0.000 1.007 40 L CA -0.764 54.082 54.840 0.011 0.000 0.818 40 L CB 1.986 44.037 42.059 -0.012 0.000 1.284 40 L HN 0.618 nan 8.230 nan 0.000 0.424 41 K N 2.857 123.233 120.400 -0.040 0.000 2.394 41 K HA 0.291 4.608 4.320 -0.005 0.000 0.260 41 K C -0.404 176.096 176.600 -0.167 0.000 0.967 41 K CA -0.517 55.627 56.287 -0.239 0.000 0.855 41 K CB 0.735 33.150 32.500 -0.142 0.000 1.101 41 K HN 0.663 nan 8.250 nan 0.000 0.433 42 N N 3.209 121.794 118.700 -0.193 0.000 2.716 42 N HA -0.228 4.508 4.740 -0.005 0.000 0.250 42 N C 0.512 176.012 175.510 -0.017 0.000 1.033 42 N CA 1.530 54.535 53.050 -0.075 0.000 0.727 42 N CB -1.255 37.189 38.487 -0.072 0.000 0.950 42 N HN 1.107 nan 8.380 nan 0.000 0.541 43 G N -1.963 106.843 108.800 0.009 0.000 2.179 43 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.260 43 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.260 43 G C 0.065 174.968 174.900 0.004 0.000 0.977 43 G CA 0.877 45.992 45.100 0.026 0.000 0.641 43 G HN 0.489 nan 8.290 nan 0.000 0.533 44 K N 0.747 121.142 120.400 -0.009 0.000 2.244 44 K HA 0.513 4.830 4.320 -0.005 0.000 0.260 44 K C 0.437 177.034 176.600 -0.006 0.000 0.951 44 K CA -0.781 55.502 56.287 -0.007 0.000 0.826 44 K CB 0.954 33.450 32.500 -0.007 0.000 1.108 44 K HN 0.023 nan 8.250 nan 0.000 0.433 45 K N 3.152 123.549 120.400 -0.006 0.000 2.441 45 K HA -0.053 4.264 4.320 -0.005 0.000 0.273 45 K C -0.078 176.522 176.600 0.000 0.000 1.090 45 K CA 0.585 56.867 56.287 -0.008 0.000 1.158 45 K CB -0.030 32.463 32.500 -0.012 0.000 0.847 45 K HN 0.576 nan 8.250 nan 0.000 0.483 46 I N 7.384 127.957 120.570 0.005 0.000 2.471 46 I HA 0.001 4.168 4.170 -0.005 0.000 0.286 46 I C -0.817 175.295 176.117 -0.008 0.000 1.079 46 I CA -1.482 59.827 61.300 0.014 0.000 1.398 46 I CB 0.862 38.880 38.000 0.030 0.000 1.403 46 I HN 0.472 nan 8.210 nan 0.000 0.530 47 P HA -0.123 nan 4.420 nan 0.000 0.219 47 P C 0.623 177.907 177.300 -0.027 0.000 1.154 47 P CA 1.041 64.132 63.100 -0.014 0.000 0.826 47 P CB 0.085 31.781 31.700 -0.007 0.000 0.795 48 K N 0.936 121.318 120.400 -0.030 0.000 2.827 48 K HA 0.164 4.481 4.320 -0.005 0.000 0.222 48 K C -0.369 176.182 176.600 -0.082 0.000 1.114 48 K CA -0.599 55.662 56.287 -0.044 0.000 1.206 48 K CB -0.922 31.559 32.500 -0.030 0.000 1.035 48 K HN -0.067 nan 8.250 nan 0.000 0.464 49 V N 2.044 121.903 119.914 -0.092 0.000 2.470 49 V HA 0.073 4.190 4.120 -0.005 0.000 0.276 49 V C 0.368 176.355 176.094 -0.179 0.000 1.040 49 V CA -0.223 61.992 62.300 -0.141 0.000 1.008 49 V CB 0.395 32.153 31.823 -0.110 0.000 0.990 49 V HN 0.369 nan 8.190 nan 0.000 0.477 50 E N 4.148 124.153 120.200 -0.325 0.000 2.283 50 E HA 0.455 4.802 4.350 -0.005 0.000 0.278 50 E C -0.598 175.859 176.600 -0.239 0.000 1.027 50 E CA -0.577 55.614 56.400 -0.347 0.000 0.843 50 E CB 1.486 30.833 29.700 -0.588 0.000 1.062 50 E HN 0.468 nan 8.360 nan 0.000 0.401 51 M N 2.288 121.842 119.600 -0.077 0.000 2.321 51 M HA 0.162 4.639 4.480 -0.005 0.000 0.315 51 M C -0.512 175.825 176.300 0.062 0.000 1.052 51 M CA -0.449 54.855 55.300 0.007 0.000 0.936 51 M CB 1.835 34.430 32.600 -0.008 0.000 1.639 51 M HN 0.476 nan 8.290 nan 0.000 0.433 52 S N 2.062 117.829 115.700 0.111 0.000 2.600 52 S HA 0.363 4.830 4.470 -0.005 0.000 0.265 52 S C -0.263 174.374 174.600 0.062 0.000 1.325 52 S CA -0.700 57.561 58.200 0.102 0.000 1.002 52 S CB 0.416 63.694 63.200 0.130 0.000 0.921 52 S HN 0.663 nan 8.310 nan 0.000 0.554 53 D N 1.115 121.541 120.400 0.043 0.000 2.339 53 D HA 0.079 4.716 4.640 -0.005 0.000 0.245 53 D C 0.369 176.676 176.300 0.012 0.000 1.115 53 D CA -0.187 53.831 54.000 0.030 0.000 0.917 53 D CB 0.480 41.297 40.800 0.027 0.000 1.192 53 D HN 0.711 nan 8.370 nan 0.000 0.428 54 M N 1.459 121.082 119.600 0.040 0.000 2.409 54 M HA -0.084 4.393 4.480 -0.005 0.000 0.376 54 M C -0.840 175.491 176.300 0.051 0.000 1.631 54 M CA 1.023 56.371 55.300 0.079 0.000 0.987 54 M CB -0.208 32.463 32.600 0.119 0.000 2.090 54 M HN 0.131 nan 8.290 nan 0.000 0.474 55 S N 5.428 121.091 115.700 -0.061 0.000 2.569 55 S HA 0.831 5.298 4.470 -0.005 0.000 0.280 55 S C -1.145 173.306 174.600 -0.248 0.000 1.111 55 S CA -0.716 57.321 58.200 -0.273 0.000 0.887 55 S CB 1.771 64.587 63.200 -0.639 0.000 1.095 55 S HN 0.667 nan 8.310 nan 0.000 0.476 56 F N -0.573 119.227 119.950 -0.250 0.000 2.588 56 F HA 0.884 5.408 4.527 -0.005 0.000 0.314 56 F C -0.259 175.529 175.800 -0.020 0.000 1.069 56 F CA -0.786 57.017 58.000 -0.329 0.000 0.931 56 F CB 0.764 39.225 39.000 -0.898 0.000 1.260 56 F HN 0.417 nan 8.300 nan 0.000 0.465 57 S N 0.935 116.774 115.700 0.230 0.000 2.707 57 S HA 0.266 4.733 4.470 -0.005 0.000 0.276 57 S C 0.877 175.469 174.600 -0.013 0.000 1.179 57 S CA -0.607 57.631 58.200 0.064 0.000 0.992 57 S CB 1.282 64.477 63.200 -0.009 0.000 1.030 57 S HN 0.842 nan 8.310 nan 0.000 0.554 58 K N 0.515 120.825 120.400 -0.150 0.000 2.504 58 K HA -0.057 4.260 4.320 -0.005 0.000 0.195 58 K C 0.221 176.557 176.600 -0.441 0.000 1.036 58 K CA 1.211 57.317 56.287 -0.301 0.000 0.984 58 K CB -0.280 32.072 32.500 -0.247 0.000 0.788 58 K HN 0.572 nan 8.250 nan 0.000 0.488 59 D N -0.770 119.472 120.400 -0.265 0.000 2.328 59 D HA -0.107 4.530 4.640 -0.005 0.000 0.221 59 D C -0.073 176.183 176.300 -0.073 0.000 1.072 59 D CA -0.175 53.700 54.000 -0.208 0.000 0.850 59 D CB -0.431 40.328 40.800 -0.069 0.000 0.922 59 D HN 0.539 nan 8.370 nan 0.000 0.516 60 W N -0.112 121.165 121.300 -0.038 0.000 0.999 60 W HA -0.293 4.364 4.660 -0.005 0.000 0.229 60 W C 0.618 176.921 176.519 -0.360 0.000 0.956 60 W CA 0.498 57.701 57.345 -0.237 0.000 0.366 60 W CB -2.067 27.239 29.460 -0.257 0.000 1.957 60 W HN 0.185 nan 8.180 nan 0.000 1.176 61 S N 0.946 116.648 115.700 0.003 0.000 2.603 61 S HA 0.615 5.082 4.470 -0.005 0.000 0.268 61 S C -0.334 174.138 174.600 -0.214 0.000 1.317 61 S CA -0.485 57.686 58.200 -0.048 0.000 1.012 61 S CB 0.899 64.112 63.200 0.021 0.000 0.926 61 S HN 0.072 nan 8.310 nan 0.000 0.539 62 F N 1.290 121.074 119.950 -0.276 0.000 2.403 62 F HA 0.626 5.150 4.527 -0.004 0.000 0.326 62 F C 0.092 175.476 175.800 -0.694 0.000 1.081 62 F CA -0.599 57.099 58.000 -0.503 0.000 1.041 62 F CB 1.202 39.751 39.000 -0.753 0.000 1.234 62 F HN 0.778 nan 8.300 nan 0.000 0.503 63 Y N -0.224 119.945 120.300 -0.217 0.000 2.597 63 Y HA 0.830 5.377 4.550 -0.005 0.000 0.340 63 Y C -1.771 174.257 175.900 0.213 0.000 1.097 63 Y CA -1.784 56.297 58.100 -0.031 0.000 1.037 63 Y CB 1.305 39.732 38.460 -0.055 0.000 1.305 63 Y HN 0.403 nan 8.280 nan 0.000 0.463 64 I N 3.064 123.874 120.570 0.400 0.000 2.752 64 I HA 0.298 4.465 4.170 -0.005 0.000 0.295 64 I C -1.752 174.598 176.117 0.388 0.000 1.219 64 I CA -0.822 60.664 61.300 0.310 0.000 1.030 64 I CB 2.504 40.655 38.000 0.252 0.000 1.259 64 I HN 0.686 nan 8.210 nan 0.000 0.423 65 L N 5.793 127.232 121.223 0.361 0.000 2.280 65 L HA 0.717 5.054 4.340 -0.005 0.000 0.287 65 L C -0.033 176.971 176.870 0.222 0.000 1.023 65 L CA -0.048 54.995 54.840 0.338 0.000 0.819 65 L CB 1.176 43.405 42.059 0.282 0.000 1.212 65 L HN 0.674 nan 8.230 nan 0.000 0.420 66 A N 5.079 127.989 122.820 0.150 0.000 2.310 66 A HA 0.736 5.052 4.320 -0.005 0.000 0.299 66 A C -0.807 176.820 177.584 0.071 0.000 1.147 66 A CA -0.306 51.770 52.037 0.065 0.000 0.818 66 A CB 0.295 19.290 19.000 -0.008 0.000 1.096 66 A HN 0.915 nan 8.150 nan 0.000 0.495 67 H N -0.476 118.541 119.070 -0.089 0.000 3.037 67 H HA 0.808 5.361 4.556 -0.005 0.000 0.355 67 H C -1.609 173.646 175.328 -0.122 0.000 1.263 67 H CA -0.239 55.723 56.048 -0.144 0.000 1.129 67 H CB 1.487 31.166 29.762 -0.138 0.000 1.861 67 H HN 0.660 nan 8.280 nan 0.000 0.546 68 T N 0.675 115.155 114.554 -0.124 0.000 2.889 68 T HA 0.251 4.598 4.350 -0.005 0.000 0.315 68 T C -1.294 173.382 174.700 -0.040 0.000 1.291 68 T CA -0.792 61.235 62.100 -0.122 0.000 1.028 68 T CB 1.513 70.305 68.868 -0.127 0.000 1.235 68 T HN 0.728 nan 8.240 nan 0.000 0.491 69 E N 2.885 123.099 120.200 0.022 0.000 2.373 69 E HA 0.545 4.892 4.350 -0.005 0.000 0.267 69 E C -0.731 175.961 176.600 0.154 0.000 1.032 69 E CA -0.567 55.887 56.400 0.091 0.000 0.889 69 E CB 0.586 30.326 29.700 0.066 0.000 0.984 69 E HN 0.455 nan 8.360 nan 0.000 0.425 70 F N -1.491 118.364 119.950 -0.160 0.000 2.678 70 F HA 0.443 4.967 4.527 -0.005 0.000 0.308 70 F C -1.521 174.178 175.800 -0.169 0.000 1.118 70 F CA -1.324 56.549 58.000 -0.211 0.000 0.959 70 F CB 1.483 40.178 39.000 -0.508 0.000 1.305 70 F HN 0.167 nan 8.300 nan 0.000 0.443 71 T N 4.784 119.137 114.554 -0.336 0.000 2.963 71 T HA 0.450 4.797 4.350 -0.005 0.000 0.343 71 T C -2.810 171.680 174.700 -0.350 0.000 1.146 71 T CA -1.073 60.797 62.100 -0.383 0.000 1.016 71 T CB 0.989 69.777 68.868 -0.134 0.000 1.046 71 T HN 0.471 nan 8.240 nan 0.000 0.496 72 P HA 0.312 nan 4.420 nan 0.000 0.275 72 P C -0.168 177.172 177.300 0.067 0.000 1.228 72 P CA -0.271 62.735 63.100 -0.157 0.000 0.786 72 P CB 0.834 32.441 31.700 -0.155 0.000 0.927 73 T N -2.190 112.493 114.554 0.214 0.000 2.940 73 T HA 0.281 4.628 4.350 -0.005 0.000 0.288 73 T C 1.116 175.922 174.700 0.176 0.000 1.045 73 T CA -0.508 61.682 62.100 0.150 0.000 1.018 73 T CB 1.646 70.590 68.868 0.126 0.000 1.151 73 T HN 0.241 nan 8.240 nan 0.000 0.529 74 E N 0.554 120.821 120.200 0.111 0.000 2.097 74 E HA -0.139 4.208 4.350 -0.005 0.000 0.196 74 E C 1.927 178.584 176.600 0.096 0.000 1.000 74 E CA 2.448 58.902 56.400 0.089 0.000 0.804 74 E CB -0.411 29.321 29.700 0.053 0.000 0.740 74 E HN 0.889 nan 8.360 nan 0.000 0.454 75 T N -2.757 111.853 114.554 0.094 0.000 3.010 75 T HA 0.152 4.499 4.350 -0.005 0.000 0.257 75 T C 0.027 174.774 174.700 0.079 0.000 1.020 75 T CA -0.406 61.737 62.100 0.071 0.000 0.938 75 T CB 0.086 68.978 68.868 0.041 0.000 1.049 75 T HN -0.159 nan 8.240 nan 0.000 0.522 76 D N 3.813 124.286 120.400 0.122 0.000 2.390 76 D HA 0.285 4.921 4.640 -0.005 0.000 0.249 76 D C 0.447 176.813 176.300 0.109 0.000 1.144 76 D CA 0.432 54.474 54.000 0.070 0.000 0.880 76 D CB 1.580 42.433 40.800 0.090 0.000 1.182 76 D HN 0.508 nan 8.370 nan 0.000 0.451 77 T N 0.155 114.696 114.554 -0.023 0.000 2.867 77 T HA 0.564 4.911 4.350 -0.005 0.000 0.282 77 T C -0.632 174.031 174.700 -0.061 0.000 1.000 77 T CA -0.590 61.569 62.100 0.098 0.000 1.042 77 T CB 0.582 69.511 68.868 0.102 0.000 0.973 77 T HN 0.174 nan 8.240 nan 0.000 0.465 78 Y N 0.889 121.420 120.300 0.385 0.000 2.485 78 Y HA 0.735 5.282 4.550 -0.005 0.000 0.345 78 Y C 0.346 176.403 175.900 0.262 0.000 0.998 78 Y CA -0.805 57.456 58.100 0.267 0.000 1.059 78 Y CB 2.445 41.002 38.460 0.163 0.000 1.234 78 Y HN 1.186 nan 8.280 nan 0.000 0.461 79 A N 0.731 123.681 122.820 0.217 0.000 2.602 79 A HA 0.732 5.049 4.320 -0.005 0.000 0.290 79 A C -1.895 175.660 177.584 -0.050 0.000 1.114 79 A CA -0.732 51.305 52.037 -0.000 0.000 0.683 79 A CB 1.293 20.103 19.000 -0.316 0.000 1.281 79 A HN 0.811 nan 8.150 nan 0.000 0.416 80 c N 0.578 119.115 118.600 -0.105 0.000 2.396 80 c HA 0.825 5.392 4.570 -0.005 0.000 0.321 80 c C -0.190 173.830 174.090 -0.116 0.000 1.233 80 c CA -0.464 55.812 56.329 -0.088 0.000 1.440 80 c CB 0.578 43.055 42.510 -0.055 0.000 2.110 80 c HN 0.894 nan 8.230 nan 0.000 0.473 81 R N 4.723 125.163 120.500 -0.101 0.000 2.343 81 R HA 0.746 5.083 4.340 -0.005 0.000 0.320 81 R C -1.683 174.566 176.300 -0.085 0.000 0.956 81 R CA -0.305 55.737 56.100 -0.097 0.000 0.836 81 R CB 1.281 31.530 30.300 -0.086 0.000 1.151 81 R HN 0.637 nan 8.270 nan 0.000 0.450 82 V N 5.065 124.930 119.914 -0.083 0.000 2.448 82 V HA 0.346 4.463 4.120 -0.005 0.000 0.295 82 V C -0.350 175.698 176.094 -0.077 0.000 1.025 82 V CA -0.740 61.501 62.300 -0.098 0.000 0.859 82 V CB 1.700 33.454 31.823 -0.115 0.000 0.988 82 V HN 0.663 nan 8.190 nan 0.000 0.431 83 K N 4.513 124.861 120.400 -0.085 0.000 2.339 83 K HA 0.482 4.799 4.320 -0.005 0.000 0.264 83 K C -1.177 175.401 176.600 -0.037 0.000 0.986 83 K CA -0.520 55.734 56.287 -0.054 0.000 0.866 83 K CB 0.770 33.236 32.500 -0.057 0.000 1.103 83 K HN 0.906 nan 8.250 nan 0.000 0.441 84 H N 2.997 121.994 119.070 -0.122 0.000 2.930 84 H HA 0.110 4.663 4.556 -0.004 0.000 0.371 84 H C -0.179 175.124 175.328 -0.043 0.000 1.169 84 H CA -0.471 55.504 56.048 -0.121 0.000 1.157 84 H CB 2.073 31.733 29.762 -0.170 0.000 1.789 84 H HN 0.716 nan 8.280 nan 0.000 0.547 85 D N 1.612 121.670 120.400 -0.570 0.000 2.228 85 D HA -0.159 4.477 4.640 -0.005 0.000 0.203 85 D C 1.798 178.023 176.300 -0.126 0.000 0.988 85 D CA 1.767 55.584 54.000 -0.304 0.000 0.864 85 D CB 0.137 40.750 40.800 -0.311 0.000 0.928 85 D HN 0.570 nan 8.370 nan 0.000 0.469 86 S N -0.699 114.998 115.700 -0.005 0.000 2.507 86 S HA -0.049 4.418 4.470 -0.005 0.000 0.235 86 S C 0.989 175.654 174.600 0.108 0.000 0.988 86 S CA 0.239 58.531 58.200 0.154 0.000 0.944 86 S CB -0.042 63.360 63.200 0.336 0.000 0.762 86 S HN 0.117 nan 8.310 nan 0.000 0.526 87 M N 0.403 120.052 119.600 0.081 0.000 2.393 87 M HA 0.602 5.079 4.480 -0.005 0.000 0.316 87 M C 1.036 177.350 176.300 0.024 0.000 1.087 87 M CA -0.370 54.963 55.300 0.054 0.000 0.937 87 M CB 2.080 34.715 32.600 0.057 0.000 1.668 87 M HN 0.080 nan 8.290 nan 0.000 0.438 88 A N 1.766 124.598 122.820 0.020 0.000 1.902 88 A HA -0.005 4.312 4.320 -0.005 0.000 0.217 88 A C 0.651 178.239 177.584 0.006 0.000 1.181 88 A CA 1.425 53.468 52.037 0.010 0.000 0.623 88 A CB 0.037 19.045 19.000 0.012 0.000 0.818 88 A HN 0.772 nan 8.150 nan 0.000 0.443 89 E N -0.680 119.525 120.200 0.009 0.000 2.256 89 E HA 0.471 4.818 4.350 -0.005 0.000 0.267 89 E C -2.820 173.781 176.600 0.002 0.000 0.892 89 E CA -2.495 53.907 56.400 0.004 0.000 0.775 89 E CB 0.558 30.262 29.700 0.007 0.000 1.207 89 E HN 0.026 nan 8.360 nan 0.000 0.420 90 P HA -0.002 nan 4.420 nan 0.000 0.266 90 P C -0.529 176.761 177.300 -0.017 0.000 1.193 90 P CA 0.239 63.329 63.100 -0.017 0.000 0.770 90 P CB 0.496 32.180 31.700 -0.026 0.000 0.836 91 K N 1.315 121.699 120.400 -0.026 0.000 2.235 91 K HA 0.409 4.726 4.320 -0.005 0.000 0.266 91 K C -0.904 175.660 176.600 -0.060 0.000 0.980 91 K CA -0.353 55.917 56.287 -0.027 0.000 0.849 91 K CB 0.634 33.126 32.500 -0.014 0.000 1.098 91 K HN 0.313 nan 8.250 nan 0.000 0.445 92 T N 3.343 117.848 114.554 -0.081 0.000 2.749 92 T HA 0.279 4.626 4.350 -0.005 0.000 0.287 92 T C -1.013 173.568 174.700 -0.198 0.000 0.970 92 T CA -0.727 61.260 62.100 -0.187 0.000 0.980 92 T CB 1.155 69.860 68.868 -0.272 0.000 0.924 92 T HN 0.447 nan 8.240 nan 0.000 0.456 93 V N 4.368 124.168 119.914 -0.191 0.000 2.495 93 V HA 0.662 4.779 4.120 -0.005 0.000 0.298 93 V C -1.567 174.443 176.094 -0.139 0.000 1.031 93 V CA -0.834 61.410 62.300 -0.094 0.000 0.871 93 V CB 0.895 32.737 31.823 0.032 0.000 0.988 93 V HN 0.788 nan 8.190 nan 0.000 0.432 94 Y N 4.284 124.651 120.300 0.112 0.000 2.310 94 Y HA 0.409 4.955 4.550 -0.005 0.000 0.326 94 Y C 0.011 176.045 175.900 0.223 0.000 1.151 94 Y CA -0.022 58.170 58.100 0.155 0.000 1.195 94 Y CB 1.118 39.645 38.460 0.113 0.000 1.210 94 Y HN 0.891 nan 8.280 nan 0.000 0.483 95 W N 5.071 126.517 121.300 0.243 0.000 2.308 95 W HA 0.130 4.787 4.660 -0.005 0.000 0.324 95 W C -0.617 176.022 176.519 0.201 0.000 1.387 95 W CA -0.391 57.068 57.345 0.190 0.000 1.250 95 W CB 0.264 29.827 29.460 0.172 0.000 1.257 95 W HN 0.399 nan 8.180 nan 0.000 0.554 96 D N 6.028 126.262 120.400 -0.277 0.000 2.425 96 D HA 0.140 4.776 4.640 -0.005 0.000 0.240 96 D C 1.291 177.153 176.300 -0.730 0.000 1.080 96 D CA -0.529 53.211 54.000 -0.432 0.000 0.836 96 D CB 1.210 41.930 40.800 -0.133 0.000 1.125 96 D HN 0.679 nan 8.370 nan 0.000 0.525 97 R N 2.301 122.210 120.500 -0.985 0.000 2.237 97 R HA -0.027 4.309 4.340 -0.005 0.000 0.219 97 R C -0.060 176.131 176.300 -0.182 0.000 1.080 97 R CA 0.803 56.488 56.100 -0.692 0.000 0.995 97 R CB 0.163 30.082 30.300 -0.634 0.000 0.875 97 R HN 0.146 nan 8.270 nan 0.000 0.462 98 D N 0.182 120.484 120.400 -0.163 0.000 2.339 98 D HA 0.172 4.809 4.640 -0.005 0.000 0.217 98 D C 0.572 176.861 176.300 -0.018 0.000 1.050 98 D CA 0.615 54.579 54.000 -0.060 0.000 0.856 98 D CB 0.350 41.113 40.800 -0.062 0.000 0.922 98 D HN 0.294 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.596 119.600 -0.007 0.000 2.572 99 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 99 M CA 0.000 55.320 55.300 0.034 0.000 0.988 99 M CB 0.000 32.615 32.600 0.024 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411