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 1zt7_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 0.000 176.060 176.117 -0.096 0.000 1.063 1 I CA 0.000 61.250 61.300 -0.084 0.000 1.566 1 I CB 0.000 37.917 38.000 -0.138 0.000 1.214 2 Q N 4.495 124.294 119.800 -0.002 0.000 2.259 2 Q HA 0.563 4.903 4.340 -0.001 0.000 0.246 2 Q C -0.604 175.446 176.000 0.083 0.000 0.920 2 Q CA -0.345 55.508 55.803 0.082 0.000 0.895 2 Q CB 2.678 31.446 28.738 0.050 0.000 1.220 2 Q HN 0.410 nan 8.270 nan 0.000 0.439 3 K N 0.401 120.920 120.400 0.198 0.000 2.435 3 K HA 0.395 4.715 4.320 -0.001 0.000 0.251 3 K C -1.155 175.633 176.600 0.315 0.000 0.954 3 K CA -0.566 55.845 56.287 0.206 0.000 0.820 3 K CB 1.809 34.422 32.500 0.189 0.000 1.292 3 K HN 0.703 nan 8.250 nan 0.000 0.436 4 T N 0.520 115.223 114.554 0.250 0.000 2.837 4 T HA 0.479 4.828 4.350 -0.001 0.000 0.285 4 T C -2.411 172.455 174.700 0.277 0.000 0.984 4 T CA -1.933 60.321 62.100 0.256 0.000 1.049 4 T CB 1.288 70.246 68.868 0.151 0.000 0.947 4 T HN 0.298 nan 8.240 nan 0.000 0.472 5 P HA 0.167 nan 4.420 nan 0.000 0.272 5 P C -0.890 176.455 177.300 0.075 0.000 1.223 5 P CA -0.299 62.867 63.100 0.111 0.000 0.784 5 P CB 0.499 32.133 31.700 -0.110 0.000 0.923 6 Q N 1.781 121.607 119.800 0.044 0.000 2.533 6 Q HA 0.365 4.705 4.340 -0.001 0.000 0.251 6 Q C -0.524 175.470 176.000 -0.010 0.000 0.966 6 Q CA -0.619 55.203 55.803 0.031 0.000 0.714 6 Q CB 1.006 29.774 28.738 0.050 0.000 1.284 6 Q HN 0.407 nan 8.270 nan 0.000 0.478 7 I N 1.575 122.146 120.570 0.001 0.000 2.532 7 I HA 0.167 4.336 4.170 -0.001 0.000 0.292 7 I C 0.205 176.365 176.117 0.072 0.000 1.014 7 I CA 0.135 61.436 61.300 0.001 0.000 1.340 7 I CB 0.936 38.924 38.000 -0.020 0.000 1.422 7 I HN 0.390 nan 8.210 nan 0.000 0.528 8 Q N 4.427 124.300 119.800 0.122 0.000 2.406 8 Q HA 0.428 4.768 4.340 -0.001 0.000 0.244 8 Q C -1.943 174.160 176.000 0.170 0.000 0.884 8 Q CA -0.384 55.566 55.803 0.245 0.000 0.813 8 Q CB 1.833 30.819 28.738 0.413 0.000 1.368 8 Q HN 0.497 nan 8.270 nan 0.000 0.439 9 V N 5.039 125.026 119.914 0.122 0.000 2.439 9 V HA 0.613 4.732 4.120 -0.001 0.000 0.282 9 V C -0.802 175.387 176.094 0.158 0.000 1.039 9 V CA -0.225 62.048 62.300 -0.046 0.000 0.913 9 V CB 0.462 32.317 31.823 0.052 0.000 0.983 9 V HN 0.688 nan 8.190 nan 0.000 0.460 10 Y N 1.264 121.611 120.300 0.078 0.000 2.620 10 Y HA 0.631 5.181 4.550 -0.001 0.000 0.331 10 Y C -0.288 175.598 175.900 -0.023 0.000 1.173 10 Y CA -1.011 57.188 58.100 0.165 0.000 1.076 10 Y CB 1.098 39.633 38.460 0.124 0.000 1.336 10 Y HN 0.506 nan 8.280 nan 0.000 0.459 11 S N 1.668 117.551 115.700 0.306 0.000 2.593 11 S HA 0.253 4.723 4.470 -0.001 0.000 0.269 11 S C 1.059 175.765 174.600 0.176 0.000 1.334 11 S CA 0.054 58.352 58.200 0.164 0.000 1.015 11 S CB 1.259 64.673 63.200 0.357 0.000 0.912 11 S HN 0.988 nan 8.310 nan 0.000 0.541 12 R N 1.406 121.914 120.500 0.014 0.000 2.064 12 R HA 0.073 4.412 4.340 -0.001 0.000 0.221 12 R C 0.145 176.310 176.300 -0.225 0.000 1.136 12 R CA 0.576 56.578 56.100 -0.163 0.000 0.980 12 R CB -0.286 29.774 30.300 -0.401 0.000 0.876 12 R HN 0.768 nan 8.270 nan 0.000 0.437 13 H N 0.580 119.698 119.070 0.080 0.000 2.525 13 H HA 0.324 4.880 4.556 -0.000 0.000 0.340 13 H C -2.287 173.095 175.328 0.090 0.000 1.168 13 H CA -3.014 53.071 56.048 0.060 0.000 1.247 13 H CB 0.856 30.637 29.762 0.032 0.000 1.568 13 H HN 0.077 nan 8.280 nan 0.000 0.536 14 P HA -0.035 nan 4.420 nan 0.000 0.258 14 P C -2.315 175.083 177.300 0.163 0.000 1.172 14 P CA -0.584 62.609 63.100 0.155 0.000 0.762 14 P CB -0.322 31.440 31.700 0.104 0.000 0.764 15 P HA 0.058 nan 4.420 nan 0.000 0.268 15 P C -0.449 176.936 177.300 0.141 0.000 1.541 15 P CA 0.050 63.284 63.100 0.224 0.000 1.093 15 P CB 0.331 32.302 31.700 0.451 0.000 1.551 16 E N 2.310 122.556 120.200 0.077 0.000 2.223 16 E HA 0.097 4.447 4.350 -0.001 0.000 0.282 16 E C 0.498 177.117 176.600 0.032 0.000 1.046 16 E CA -0.451 55.977 56.400 0.046 0.000 0.857 16 E CB 0.347 30.060 29.700 0.023 0.000 1.055 16 E HN 0.301 nan 8.360 nan 0.000 0.409 17 N N 1.794 120.522 118.700 0.046 0.000 2.423 17 N HA -0.022 4.717 4.740 -0.001 0.000 0.275 17 N C 0.779 176.299 175.510 0.016 0.000 1.283 17 N CA 1.194 54.273 53.050 0.047 0.000 0.932 17 N CB 0.281 38.802 38.487 0.057 0.000 1.185 17 N HN 0.743 nan 8.380 nan 0.000 0.483 18 G N 2.798 111.592 108.800 -0.010 0.000 2.480 18 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.193 18 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.193 18 G C 0.144 175.014 174.900 -0.050 0.000 1.004 18 G CA -0.374 44.714 45.100 -0.020 0.000 0.696 18 G HN 0.598 nan 8.290 nan 0.000 0.478 19 K N 1.734 122.094 120.400 -0.067 0.000 2.156 19 K HA 0.575 4.895 4.320 -0.001 0.000 0.271 19 K C -2.406 174.114 176.600 -0.134 0.000 0.995 19 K CA -2.087 54.154 56.287 -0.076 0.000 0.890 19 K CB 1.490 33.959 32.500 -0.051 0.000 1.073 19 K HN -0.025 nan 8.250 nan 0.000 0.454 20 P HA -0.013 nan 4.420 nan 0.000 0.266 20 P C -0.868 176.365 177.300 -0.111 0.000 1.193 20 P CA 0.100 63.119 63.100 -0.135 0.000 0.770 20 P CB 0.512 32.172 31.700 -0.066 0.000 0.836 21 N N 0.906 119.524 118.700 -0.137 0.000 3.449 21 N HA 0.452 5.192 4.740 -0.001 0.000 0.312 21 N C -1.563 174.001 175.510 0.090 0.000 1.557 21 N CA -0.486 52.551 53.050 -0.021 0.000 0.864 21 N CB 1.036 39.432 38.487 -0.152 0.000 1.799 21 N HN 0.132 nan 8.380 nan 0.000 0.554 22 I N 2.019 122.688 120.570 0.164 0.000 2.478 22 I HA 0.278 4.447 4.170 -0.001 0.000 0.287 22 I C -0.788 175.316 176.117 -0.022 0.000 1.042 22 I CA -0.539 60.830 61.300 0.115 0.000 1.067 22 I CB 2.143 40.139 38.000 -0.006 0.000 1.233 22 I HN 0.352 nan 8.210 nan 0.000 0.431 23 L N 7.676 128.664 121.223 -0.392 0.000 2.371 23 L HA 0.458 4.798 4.340 -0.001 0.000 0.272 23 L C -0.349 176.216 176.870 -0.508 0.000 1.124 23 L CA 0.393 54.698 54.840 -0.892 0.000 0.816 23 L CB 0.474 41.634 42.059 -1.499 0.000 1.129 23 L HN 0.524 nan 8.230 nan 0.000 0.448 24 N N 2.559 120.915 118.700 -0.574 0.000 2.362 24 N HA 0.500 5.240 4.740 -0.001 0.000 0.299 24 N C -1.657 173.509 175.510 -0.572 0.000 1.170 24 N CA -0.342 52.376 53.050 -0.554 0.000 0.825 24 N CB 1.973 39.955 38.487 -0.843 0.000 1.299 24 N HN 0.640 nan 8.380 nan 0.000 0.502 25 c N 2.378 120.760 118.600 -0.363 0.000 2.607 25 c HA 0.440 5.009 4.570 -0.001 0.000 0.350 25 c C -1.583 172.484 174.090 -0.039 0.000 1.101 25 c CA -0.599 55.597 56.329 -0.222 0.000 1.282 25 c CB -0.613 41.795 42.510 -0.170 0.000 1.825 25 c HN 0.725 nan 8.230 nan 0.000 0.460 26 Y N 6.238 126.455 120.300 -0.139 0.000 2.787 26 Y HA 0.565 5.115 4.550 -0.000 0.000 0.352 26 Y C -0.546 175.351 175.900 -0.005 0.000 1.027 26 Y CA -0.739 57.336 58.100 -0.041 0.000 1.219 26 Y CB 0.855 39.365 38.460 0.084 0.000 1.110 26 Y HN 0.544 nan 8.280 nan 0.000 0.614 27 V N 5.505 125.345 119.914 -0.123 0.000 2.432 27 V HA 0.466 4.585 4.120 -0.001 0.000 0.271 27 V C 0.418 176.458 176.094 -0.091 0.000 1.046 27 V CA 0.173 62.372 62.300 -0.167 0.000 0.945 27 V CB 0.625 32.290 31.823 -0.264 0.000 0.992 27 V HN 0.788 nan 8.190 nan 0.000 0.471 28 T N 1.185 115.716 114.554 -0.038 0.000 2.773 28 T HA 0.441 4.791 4.350 -0.001 0.000 0.278 28 T C -0.051 174.850 174.700 0.336 0.000 1.011 28 T CA -0.649 61.532 62.100 0.135 0.000 1.014 28 T CB 1.679 70.436 68.868 -0.185 0.000 1.293 28 T HN 0.433 nan 8.240 nan 0.000 0.554 29 Q N -0.023 119.946 119.800 0.282 0.000 2.435 29 Q HA -0.164 4.176 4.340 -0.001 0.000 0.286 29 Q C -0.540 175.633 176.000 0.289 0.000 1.229 29 Q CA 0.786 56.714 55.803 0.207 0.000 0.884 29 Q CB -2.111 26.715 28.738 0.148 0.000 1.245 29 Q HN 0.745 nan 8.270 nan 0.000 0.488 30 F N -2.082 118.002 119.950 0.223 0.000 2.613 30 F HA 0.876 5.402 4.527 -0.001 0.000 0.342 30 F C -0.150 175.952 175.800 0.503 0.000 1.066 30 F CA -1.193 56.987 58.000 0.300 0.000 1.002 30 F CB 1.670 40.783 39.000 0.188 0.000 1.319 30 F HN 0.062 nan 8.300 nan 0.000 0.495 31 H N 0.660 120.017 119.070 0.478 0.000 3.136 31 H HA 0.282 4.838 4.556 -0.001 0.000 0.313 31 H C -3.373 172.214 175.328 0.431 0.000 1.103 31 H CA -1.250 55.040 56.048 0.404 0.000 1.437 31 H CB 2.599 32.500 29.762 0.232 0.000 2.063 31 H HN 0.563 nan 8.280 nan 0.000 0.495 32 P HA 0.244 nan 4.420 nan 0.000 0.279 32 P C -2.285 174.990 177.300 -0.042 0.000 1.282 32 P CA -1.358 61.608 63.100 -0.225 0.000 0.788 32 P CB 0.777 32.395 31.700 -0.137 0.000 1.139 33 P HA -0.180 nan 4.420 nan 0.000 0.216 33 P C 0.783 178.114 177.300 0.050 0.000 1.150 33 P CA 1.447 64.257 63.100 -0.483 0.000 0.843 33 P CB -0.539 30.771 31.700 -0.649 0.000 0.787 34 H N 0.603 119.681 119.070 0.013 0.000 3.226 34 H HA 0.122 4.678 4.556 -0.001 0.000 0.260 34 H C -0.145 175.227 175.328 0.073 0.000 0.967 34 H CA 0.848 56.925 56.048 0.048 0.000 1.435 34 H CB -0.889 28.907 29.762 0.057 0.000 1.533 34 H HN 0.076 nan 8.280 nan 0.000 0.525 35 I N 4.439 124.956 120.570 -0.089 0.000 2.827 35 I HA 0.165 4.335 4.170 -0.001 0.000 0.298 35 I C -0.715 175.294 176.117 -0.180 0.000 1.235 35 I CA -0.699 60.497 61.300 -0.173 0.000 1.021 35 I CB 2.433 40.119 38.000 -0.522 0.000 1.259 35 I HN 0.482 nan 8.210 nan 0.000 0.427 36 E N 6.455 126.579 120.200 -0.126 0.000 2.179 36 E HA 0.575 4.925 4.350 -0.001 0.000 0.275 36 E C -1.282 175.237 176.600 -0.134 0.000 0.945 36 E CA -0.635 55.698 56.400 -0.112 0.000 0.792 36 E CB 2.360 32.028 29.700 -0.055 0.000 1.125 36 E HN 0.367 nan 8.360 nan 0.000 0.397 37 I N 3.160 123.654 120.570 -0.127 0.000 2.468 37 I HA 0.172 4.342 4.170 -0.001 0.000 0.284 37 I C -0.830 175.223 176.117 -0.107 0.000 1.038 37 I CA -0.555 60.669 61.300 -0.127 0.000 1.083 37 I CB 1.826 39.744 38.000 -0.136 0.000 1.223 37 I HN 0.264 nan 8.210 nan 0.000 0.443 38 Q N 6.004 125.744 119.800 -0.101 0.000 2.330 38 Q HA 0.610 4.950 4.340 -0.001 0.000 0.269 38 Q C -0.985 174.953 176.000 -0.102 0.000 1.022 38 Q CA -0.329 55.419 55.803 -0.092 0.000 0.796 38 Q CB 2.411 31.105 28.738 -0.074 0.000 1.271 38 Q HN 0.539 nan 8.270 nan 0.000 0.450 39 M N 3.216 122.756 119.600 -0.101 0.000 2.274 39 M HA 0.493 4.973 4.480 -0.001 0.000 0.344 39 M C -0.695 175.563 176.300 -0.071 0.000 1.161 39 M CA -0.243 54.995 55.300 -0.103 0.000 1.126 39 M CB 0.820 33.347 32.600 -0.121 0.000 1.522 39 M HN 0.424 nan 8.290 nan 0.000 0.461 40 L N 1.443 122.628 121.223 -0.063 0.000 2.283 40 L HA 0.701 5.041 4.340 -0.001 0.000 0.259 40 L C -0.601 176.231 176.870 -0.064 0.000 1.027 40 L CA -0.937 53.866 54.840 -0.062 0.000 0.828 40 L CB 2.119 44.119 42.059 -0.100 0.000 1.380 40 L HN 0.601 nan 8.230 nan 0.000 0.425 41 K N 1.162 121.481 120.400 -0.136 0.000 2.731 41 K HA 0.281 4.600 4.320 -0.001 0.000 0.257 41 K C -0.680 175.806 176.600 -0.191 0.000 1.032 41 K CA -0.392 55.693 56.287 -0.336 0.000 0.983 41 K CB 0.546 32.821 32.500 -0.374 0.000 1.248 41 K HN 0.705 nan 8.250 nan 0.000 0.484 42 N N 2.609 121.229 118.700 -0.133 0.000 2.778 42 N HA -0.241 4.498 4.740 -0.001 0.000 0.249 42 N C 0.612 176.124 175.510 0.004 0.000 1.069 42 N CA 1.730 54.758 53.050 -0.036 0.000 0.831 42 N CB -0.982 37.473 38.487 -0.053 0.000 1.142 42 N HN 1.066 nan 8.380 nan 0.000 0.573 43 G N -0.719 108.081 108.800 -0.000 0.000 2.316 43 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.203 43 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.203 43 G C -0.141 174.748 174.900 -0.019 0.000 0.999 43 G CA 0.289 45.393 45.100 0.006 0.000 0.649 43 G HN 0.405 nan 8.290 nan 0.000 0.489 44 K N 1.146 121.527 120.400 -0.032 0.000 2.164 44 K HA 0.544 4.864 4.320 -0.001 0.000 0.258 44 K C 0.333 176.912 176.600 -0.035 0.000 0.951 44 K CA -0.717 55.553 56.287 -0.029 0.000 0.844 44 K CB 1.654 34.140 32.500 -0.023 0.000 1.099 44 K HN 0.408 nan 8.250 nan 0.000 0.435 45 K N 1.675 122.058 120.400 -0.030 0.000 2.230 45 K HA 0.219 4.539 4.320 -0.001 0.000 0.253 45 K C -0.353 176.234 176.600 -0.021 0.000 1.008 45 K CA -0.183 56.084 56.287 -0.032 0.000 0.910 45 K CB 0.529 33.009 32.500 -0.034 0.000 0.994 45 K HN 0.375 nan 8.250 nan 0.000 0.495 46 I N 2.633 123.190 120.570 -0.022 0.000 2.336 46 I HA 0.173 4.343 4.170 -0.001 0.000 0.292 46 I C -1.645 174.456 176.117 -0.026 0.000 0.991 46 I CA -2.349 58.945 61.300 -0.010 0.000 1.227 46 I CB 1.522 39.522 38.000 0.000 0.000 1.366 46 I HN 0.711 nan 8.210 nan 0.000 0.466 47 P HA 0.041 nan 4.420 nan 0.000 0.249 47 P C 0.667 177.946 177.300 -0.036 0.000 1.229 47 P CA 0.658 63.743 63.100 -0.026 0.000 0.788 47 P CB 0.452 32.142 31.700 -0.016 0.000 1.072 48 K N -0.070 120.303 120.400 -0.044 0.000 2.564 48 K HA 0.183 4.502 4.320 -0.001 0.000 0.201 48 K C -0.395 176.147 176.600 -0.096 0.000 1.086 48 K CA -0.168 56.084 56.287 -0.058 0.000 1.062 48 K CB 0.975 33.449 32.500 -0.043 0.000 0.849 48 K HN -0.212 nan 8.250 nan 0.000 0.529 49 V N 3.244 123.094 119.914 -0.108 0.000 2.539 49 V HA -0.098 4.021 4.120 -0.001 0.000 0.294 49 V C 0.345 176.311 176.094 -0.214 0.000 0.994 49 V CA 0.947 63.150 62.300 -0.161 0.000 1.169 49 V CB -0.061 31.680 31.823 -0.136 0.000 0.898 49 V HN 0.240 nan 8.190 nan 0.000 0.471 50 E N 6.219 126.203 120.200 -0.361 0.000 2.289 50 E HA 0.384 4.734 4.350 -0.001 0.000 0.278 50 E C -0.370 175.970 176.600 -0.433 0.000 1.032 50 E CA -0.231 55.914 56.400 -0.425 0.000 0.854 50 E CB 1.038 30.379 29.700 -0.598 0.000 1.046 50 E HN 0.552 nan 8.360 nan 0.000 0.409 51 M N 1.439 120.933 119.600 -0.177 0.000 2.535 51 M HA 0.230 4.709 4.480 -0.001 0.000 0.314 51 M C 0.110 176.433 176.300 0.038 0.000 1.153 51 M CA -0.898 54.367 55.300 -0.058 0.000 0.924 51 M CB 1.920 34.488 32.600 -0.054 0.000 1.710 51 M HN 0.411 nan 8.290 nan 0.000 0.451 52 S N 0.935 116.695 115.700 0.100 0.000 2.580 52 S HA 0.238 4.708 4.470 -0.001 0.000 0.274 52 S C -0.292 174.364 174.600 0.094 0.000 1.329 52 S CA -0.630 57.641 58.200 0.118 0.000 1.036 52 S CB 0.703 63.993 63.200 0.150 0.000 0.919 52 S HN 0.632 nan 8.310 nan 0.000 0.515 53 D N 2.414 122.864 120.400 0.083 0.000 2.372 53 D HA 0.062 4.701 4.640 -0.001 0.000 0.243 53 D C 0.346 176.703 176.300 0.095 0.000 1.121 53 D CA -0.047 53.993 54.000 0.066 0.000 0.898 53 D CB 0.457 41.285 40.800 0.047 0.000 1.202 53 D HN 0.510 nan 8.370 nan 0.000 0.428 54 M N 1.968 121.616 119.600 0.081 0.000 2.734 54 M HA -0.057 4.422 4.480 -0.001 0.000 0.356 54 M C -0.031 176.363 176.300 0.156 0.000 1.790 54 M CA 1.038 56.403 55.300 0.109 0.000 1.231 54 M CB -1.068 31.547 32.600 0.025 0.000 2.102 54 M HN 0.165 nan 8.290 nan 0.000 0.463 55 S N 3.241 119.071 115.700 0.217 0.000 2.740 55 S HA 0.930 5.400 4.470 -0.001 0.000 0.300 55 S C -0.759 173.989 174.600 0.245 0.000 1.147 55 S CA -0.618 57.652 58.200 0.117 0.000 0.871 55 S CB 2.029 65.230 63.200 0.002 0.000 1.173 55 S HN 0.559 nan 8.310 nan 0.000 0.510 56 F N -0.662 119.294 119.950 0.009 0.000 2.869 56 F HA 0.856 5.383 4.527 -0.000 0.000 0.325 56 F C -0.031 175.478 175.800 -0.486 0.000 1.184 56 F CA -1.004 56.838 58.000 -0.264 0.000 0.951 56 F CB 0.593 39.426 39.000 -0.279 0.000 1.421 56 F HN 0.579 nan 8.300 nan 0.000 0.501 57 S N -0.193 115.376 115.700 -0.219 0.000 2.713 57 S HA 0.369 4.839 4.470 -0.001 0.000 0.296 57 S C 0.780 175.240 174.600 -0.233 0.000 1.114 57 S CA -0.152 57.843 58.200 -0.342 0.000 0.997 57 S CB 1.455 64.404 63.200 -0.419 0.000 1.249 57 S HN 0.982 nan 8.310 nan 0.000 0.534 58 K N 0.523 120.749 120.400 -0.290 0.000 2.026 58 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 58 K C 1.005 177.225 176.600 -0.632 0.000 1.048 58 K CA 2.002 58.047 56.287 -0.404 0.000 0.929 58 K CB -1.003 31.343 32.500 -0.258 0.000 0.713 58 K HN 0.693 nan 8.250 nan 0.000 0.439 59 D N -1.303 118.854 120.400 -0.405 0.000 2.352 59 D HA -0.132 4.508 4.640 -0.001 0.000 0.232 59 D C -0.257 175.887 176.300 -0.260 0.000 1.055 59 D CA 0.231 54.037 54.000 -0.324 0.000 0.891 59 D CB -0.517 40.212 40.800 -0.119 0.000 0.897 59 D HN 0.659 nan 8.370 nan 0.000 0.529 60 W N -0.515 120.629 121.300 -0.260 0.000 1.619 60 W HA -0.273 4.386 4.660 -0.001 0.000 0.250 60 W C 0.250 176.331 176.519 -0.729 0.000 1.014 60 W CA 0.329 57.308 57.345 -0.609 0.000 0.427 60 W CB -2.435 26.671 29.460 -0.590 0.000 2.027 60 W HN 0.214 nan 8.180 nan 0.000 1.216 61 S N 1.280 116.815 115.700 -0.275 0.000 2.528 61 S HA 0.560 5.030 4.470 -0.001 0.000 0.277 61 S C 0.072 174.509 174.600 -0.272 0.000 1.297 61 S CA -0.641 57.401 58.200 -0.263 0.000 1.052 61 S CB 0.468 63.632 63.200 -0.060 0.000 0.917 61 S HN 0.109 nan 8.310 nan 0.000 0.492 62 F N 2.215 122.056 119.950 -0.183 0.000 2.435 62 F HA 0.435 4.961 4.527 -0.001 0.000 0.316 62 F C 0.233 176.097 175.800 0.107 0.000 1.220 62 F CA -0.240 57.613 58.000 -0.244 0.000 1.241 62 F CB 0.504 38.988 39.000 -0.860 0.000 1.234 62 F HN 0.531 nan 8.300 nan 0.000 0.569 63 Y N 1.286 121.775 120.300 0.316 0.000 2.399 63 Y HA 0.563 5.112 4.550 -0.001 0.000 0.327 63 Y C -0.674 175.436 175.900 0.350 0.000 1.111 63 Y CA -1.501 56.781 58.100 0.303 0.000 1.047 63 Y CB 1.408 40.014 38.460 0.244 0.000 1.259 63 Y HN 0.288 nan 8.280 nan 0.000 0.434 64 I N 4.482 125.281 120.570 0.382 0.000 2.769 64 I HA 0.381 4.551 4.170 -0.001 0.000 0.298 64 I C -1.468 174.781 176.117 0.221 0.000 1.128 64 I CA -1.163 60.292 61.300 0.258 0.000 1.031 64 I CB 2.822 40.926 38.000 0.173 0.000 1.235 64 I HN 0.342 nan 8.210 nan 0.000 0.423 65 L N 5.659 127.004 121.223 0.203 0.000 2.417 65 L HA 0.661 5.001 4.340 -0.001 0.000 0.259 65 L C -0.066 176.906 176.870 0.172 0.000 1.023 65 L CA -0.206 54.743 54.840 0.183 0.000 0.901 65 L CB 0.856 42.984 42.059 0.116 0.000 1.227 65 L HN 0.643 nan 8.230 nan 0.000 0.454 66 A N 3.539 126.406 122.820 0.079 0.000 2.371 66 A HA 0.636 4.955 4.320 -0.001 0.000 0.257 66 A C -0.559 177.047 177.584 0.036 0.000 1.089 66 A CA 0.151 52.192 52.037 0.007 0.000 0.794 66 A CB -0.060 18.892 19.000 -0.079 0.000 1.029 66 A HN 0.943 nan 8.150 nan 0.000 0.488 67 H N -1.536 117.461 119.070 -0.121 0.000 2.966 67 H HA 0.896 5.451 4.556 -0.001 0.000 0.330 67 H C -0.581 174.668 175.328 -0.131 0.000 1.292 67 H CA -0.290 55.665 56.048 -0.155 0.000 1.127 67 H CB 1.847 31.530 29.762 -0.132 0.000 1.863 67 H HN 0.739 nan 8.280 nan 0.000 0.543 68 T N -0.403 114.116 114.554 -0.059 0.000 3.003 68 T HA 0.161 4.511 4.350 -0.001 0.000 0.354 68 T C -1.684 173.006 174.700 -0.017 0.000 1.651 68 T CA -0.853 61.202 62.100 -0.075 0.000 1.103 68 T CB 1.348 70.150 68.868 -0.109 0.000 1.450 68 T HN 0.758 nan 8.240 nan 0.000 0.484 69 E N 2.619 122.836 120.200 0.029 0.000 2.290 69 E HA 0.518 4.867 4.350 -0.001 0.000 0.277 69 E C -0.633 176.045 176.600 0.129 0.000 1.035 69 E CA -0.292 56.153 56.400 0.076 0.000 0.873 69 E CB 0.503 30.230 29.700 0.047 0.000 1.029 69 E HN 0.432 nan 8.360 nan 0.000 0.419 70 F N -0.665 119.167 119.950 -0.197 0.000 2.613 70 F HA 0.518 5.044 4.527 -0.001 0.000 0.310 70 F C -1.015 174.654 175.800 -0.219 0.000 1.085 70 F CA -1.281 56.558 58.000 -0.269 0.000 0.945 70 F CB 1.325 39.923 39.000 -0.670 0.000 1.298 70 F HN 0.024 nan 8.300 nan 0.000 0.455 71 T N 4.150 118.456 114.554 -0.413 0.000 2.842 71 T HA 0.433 4.783 4.350 -0.001 0.000 0.308 71 T C -2.895 171.581 174.700 -0.374 0.000 1.041 71 T CA -1.214 60.620 62.100 -0.442 0.000 0.964 71 T CB 1.127 69.905 68.868 -0.151 0.000 0.972 71 T HN 0.419 nan 8.240 nan 0.000 0.460 72 P HA 0.211 nan 4.420 nan 0.000 0.280 72 P C 0.349 177.713 177.300 0.106 0.000 1.386 72 P CA -0.284 62.774 63.100 -0.071 0.000 0.899 72 P CB 0.207 31.921 31.700 0.024 0.000 1.098 73 T N 0.309 114.973 114.554 0.185 0.000 2.852 73 T HA 0.149 4.499 4.350 -0.001 0.000 0.281 73 T C 1.404 176.191 174.700 0.146 0.000 0.993 73 T CA -0.247 61.931 62.100 0.131 0.000 0.933 73 T CB 0.499 69.434 68.868 0.112 0.000 1.187 73 T HN 0.199 nan 8.240 nan 0.000 0.559 74 E N 0.363 120.622 120.200 0.097 0.000 2.170 74 E HA -0.241 4.109 4.350 -0.001 0.000 0.229 74 E C 1.820 178.477 176.600 0.095 0.000 1.074 74 E CA 2.714 59.162 56.400 0.079 0.000 0.930 74 E CB -1.186 28.547 29.700 0.055 0.000 0.806 74 E HN 0.859 nan 8.360 nan 0.000 0.478 75 T N -0.978 113.643 114.554 0.112 0.000 3.388 75 T HA -0.016 4.333 4.350 -0.001 0.000 0.254 75 T C -0.796 174.004 174.700 0.168 0.000 1.002 75 T CA 0.308 62.476 62.100 0.113 0.000 1.164 75 T CB -0.722 68.184 68.868 0.064 0.000 1.184 75 T HN 0.289 nan 8.240 nan 0.000 0.399 76 D N 4.561 125.039 120.400 0.129 0.000 7.826 76 D HA -0.111 4.529 4.640 -0.001 0.000 0.145 76 D C 0.154 176.525 176.300 0.119 0.000 1.279 76 D CA 0.936 54.987 54.000 0.084 0.000 0.848 76 D CB -1.045 39.790 40.800 0.059 0.000 1.655 76 D HN 0.688 nan 8.370 nan 0.000 0.955 77 T N 0.789 115.399 114.554 0.093 0.000 2.901 77 T HA 0.385 4.735 4.350 -0.001 0.000 0.301 77 T C -0.090 174.674 174.700 0.107 0.000 1.012 77 T CA -0.485 61.747 62.100 0.220 0.000 1.135 77 T CB 0.596 69.586 68.868 0.202 0.000 0.936 77 T HN 0.334 nan 8.240 nan 0.000 0.539 78 Y N 0.933 121.449 120.300 0.360 0.000 2.567 78 Y HA 0.725 5.274 4.550 -0.000 0.000 0.333 78 Y C 0.567 176.555 175.900 0.146 0.000 1.106 78 Y CA -0.601 57.606 58.100 0.178 0.000 1.157 78 Y CB 2.054 40.512 38.460 -0.004 0.000 1.277 78 Y HN 1.177 nan 8.280 nan 0.000 0.490 79 A N -0.014 122.858 122.820 0.087 0.000 2.536 79 A HA 0.673 4.993 4.320 -0.001 0.000 0.293 79 A C -2.001 175.482 177.584 -0.169 0.000 1.119 79 A CA -0.675 51.275 52.037 -0.146 0.000 0.654 79 A CB 1.124 19.768 19.000 -0.593 0.000 1.291 79 A HN 0.781 nan 8.150 nan 0.000 0.439 80 c N 0.566 119.035 118.600 -0.217 0.000 2.679 80 c HA 0.733 5.302 4.570 -0.001 0.000 0.354 80 c C -0.164 173.823 174.090 -0.171 0.000 1.067 80 c CA -0.384 55.844 56.329 -0.170 0.000 1.317 80 c CB -0.185 42.241 42.510 -0.140 0.000 1.843 80 c HN 0.916 nan 8.230 nan 0.000 0.459 81 R N 3.475 123.883 120.500 -0.153 0.000 2.457 81 R HA 0.821 5.161 4.340 -0.001 0.000 0.284 81 R C -1.223 175.016 176.300 -0.102 0.000 1.024 81 R CA -0.200 55.828 56.100 -0.120 0.000 1.025 81 R CB 1.243 31.482 30.300 -0.101 0.000 1.063 81 R HN 0.580 nan 8.270 nan 0.000 0.493 82 V N 4.126 123.988 119.914 -0.085 0.000 2.569 82 V HA 0.290 4.410 4.120 -0.001 0.000 0.301 82 V C -0.649 175.413 176.094 -0.052 0.000 1.044 82 V CA -0.844 61.398 62.300 -0.096 0.000 0.874 82 V CB 1.798 33.542 31.823 -0.130 0.000 1.002 82 V HN 0.714 nan 8.190 nan 0.000 0.424 83 K N 3.468 123.844 120.400 -0.040 0.000 2.156 83 K HA 0.616 4.935 4.320 -0.001 0.000 0.271 83 K C -0.908 175.747 176.600 0.092 0.000 0.995 83 K CA -0.507 55.793 56.287 0.022 0.000 0.890 83 K CB 0.976 33.492 32.500 0.025 0.000 1.073 83 K HN 0.884 nan 8.250 nan 0.000 0.454 84 H N 1.317 120.383 119.070 -0.008 0.000 3.046 84 H HA 0.074 4.630 4.556 -0.001 0.000 0.361 84 H C -0.737 174.610 175.328 0.032 0.000 1.235 84 H CA -0.613 55.446 56.048 0.018 0.000 1.146 84 H CB 1.977 31.737 29.762 -0.003 0.000 1.859 84 H HN 0.629 nan 8.280 nan 0.000 0.548 85 D N 0.679 121.001 120.400 -0.130 0.000 2.349 85 D HA -0.071 4.569 4.640 -0.001 0.000 0.224 85 D C 1.584 177.701 176.300 -0.305 0.000 1.029 85 D CA 0.971 54.853 54.000 -0.196 0.000 0.879 85 D CB 0.433 41.145 40.800 -0.147 0.000 0.906 85 D HN 0.423 nan 8.370 nan 0.000 0.528 86 S N -0.333 115.043 115.700 -0.541 0.000 2.496 86 S HA 0.021 4.491 4.470 -0.001 0.000 0.224 86 S C 0.587 175.146 174.600 -0.069 0.000 0.996 86 S CA -0.171 57.871 58.200 -0.263 0.000 0.927 86 S CB -0.266 62.836 63.200 -0.164 0.000 0.774 86 S HN 0.204 nan 8.310 nan 0.000 0.524 87 M N -0.385 119.192 119.600 -0.039 0.000 2.265 87 M HA 0.708 5.188 4.480 -0.001 0.000 0.262 87 M C -0.196 176.110 176.300 0.011 0.000 1.026 87 M CA -0.534 54.770 55.300 0.008 0.000 0.987 87 M CB 1.593 34.218 32.600 0.040 0.000 1.937 87 M HN -0.112 nan 8.290 nan 0.000 0.481 88 A N 1.274 124.096 122.820 0.003 0.000 2.252 88 A HA 0.240 4.560 4.320 -0.001 0.000 0.207 88 A C -0.146 177.445 177.584 0.013 0.000 1.194 88 A CA 0.489 52.529 52.037 0.005 0.000 0.809 88 A CB -0.608 18.391 19.000 -0.001 0.000 0.814 88 A HN 0.813 nan 8.150 nan 0.000 0.482 89 E N 0.662 120.873 120.200 0.019 0.000 2.255 89 E HA 0.421 4.770 4.350 -0.001 0.000 0.245 89 E C -2.922 173.693 176.600 0.024 0.000 0.909 89 E CA -2.268 54.145 56.400 0.021 0.000 0.747 89 E CB 0.343 30.056 29.700 0.022 0.000 1.215 89 E HN 0.034 nan 8.360 nan 0.000 0.424 90 P HA -0.097 nan 4.420 nan 0.000 0.258 90 P C -0.346 176.960 177.300 0.010 0.000 1.187 90 P CA 0.027 63.135 63.100 0.013 0.000 0.767 90 P CB 0.414 32.115 31.700 0.003 0.000 0.770 91 K N 2.658 123.063 120.400 0.009 0.000 2.326 91 K HA 0.260 4.580 4.320 -0.001 0.000 0.275 91 K C -0.549 176.041 176.600 -0.016 0.000 1.018 91 K CA -0.001 56.292 56.287 0.009 0.000 0.962 91 K CB 0.257 32.765 32.500 0.012 0.000 0.953 91 K HN 0.383 nan 8.250 nan 0.000 0.475 92 T N 2.373 116.925 114.554 -0.004 0.000 3.009 92 T HA 0.241 4.591 4.350 -0.001 0.000 0.346 92 T C -0.682 174.001 174.700 -0.028 0.000 1.092 92 T CA -0.855 61.210 62.100 -0.058 0.000 1.080 92 T CB 0.895 69.738 68.868 -0.041 0.000 1.037 92 T HN 0.225 nan 8.240 nan 0.000 0.487 93 V N 3.892 123.771 119.914 -0.058 0.000 2.432 93 V HA 0.368 4.488 4.120 -0.001 0.000 0.275 93 V C -0.537 175.533 176.094 -0.040 0.000 1.043 93 V CA -0.690 61.623 62.300 0.020 0.000 0.925 93 V CB 0.075 31.921 31.823 0.038 0.000 0.985 93 V HN 0.731 nan 8.190 nan 0.000 0.466 94 Y N 2.476 122.825 120.300 0.082 0.000 2.403 94 Y HA 0.379 4.929 4.550 -0.001 0.000 0.323 94 Y C 0.064 176.077 175.900 0.189 0.000 1.226 94 Y CA -0.278 57.896 58.100 0.123 0.000 1.235 94 Y CB 1.072 39.587 38.460 0.092 0.000 1.248 94 Y HN 0.742 nan 8.280 nan 0.000 0.489 95 W N 3.510 124.930 121.300 0.200 0.000 2.218 95 W HA 0.325 4.984 4.660 -0.001 0.000 0.326 95 W C -1.018 175.594 176.519 0.156 0.000 1.276 95 W CA -0.574 56.852 57.345 0.134 0.000 1.210 95 W CB 0.674 30.193 29.460 0.100 0.000 1.143 95 W HN 0.380 nan 8.180 nan 0.000 0.563 96 D N 4.841 124.961 120.400 -0.465 0.000 2.686 96 D HA 0.151 4.791 4.640 -0.001 0.000 0.249 96 D C 1.192 177.028 176.300 -0.773 0.000 1.260 96 D CA -0.514 53.161 54.000 -0.542 0.000 0.910 96 D CB 1.410 42.109 40.800 -0.168 0.000 1.323 96 D HN 0.619 nan 8.370 nan 0.000 0.561 97 R N 2.377 122.324 120.500 -0.922 0.000 2.189 97 R HA -0.066 4.274 4.340 -0.001 0.000 0.223 97 R C -0.193 176.022 176.300 -0.141 0.000 1.092 97 R CA 0.854 56.640 56.100 -0.523 0.000 0.989 97 R CB 0.023 30.072 30.300 -0.419 0.000 0.876 97 R HN 0.175 nan 8.270 nan 0.000 0.457 98 D N 0.516 120.829 120.400 -0.145 0.000 2.323 98 D HA 0.113 4.753 4.640 -0.001 0.000 0.209 98 D C 0.840 177.132 176.300 -0.013 0.000 0.973 98 D CA 0.936 54.904 54.000 -0.054 0.000 0.874 98 D CB 0.188 40.953 40.800 -0.058 0.000 0.930 98 D HN 0.272 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.596 119.600 -0.007 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.328 55.300 0.046 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411