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 1nez_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 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 1 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 2 Q N 2.286 122.137 119.800 0.084 0.000 2.331 2 Q HA 0.570 4.910 4.340 -0.000 0.000 0.272 2 Q C -1.573 174.549 176.000 0.203 0.000 1.062 2 Q CA -0.941 54.984 55.803 0.204 0.000 0.806 2 Q CB 2.597 31.489 28.738 0.256 0.000 1.312 2 Q HN 0.070 nan 8.270 nan 0.000 0.431 3 K N 1.155 121.711 120.400 0.260 0.000 2.156 3 K HA 0.489 4.809 4.320 -0.000 0.000 0.250 3 K C -0.457 176.255 176.600 0.186 0.000 0.955 3 K CA -0.754 55.647 56.287 0.190 0.000 0.855 3 K CB 1.977 34.573 32.500 0.160 0.000 1.101 3 K HN 0.799 nan 8.250 nan 0.000 0.434 4 T N -0.617 114.010 114.554 0.121 0.000 2.882 4 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 4 T C -2.563 172.155 174.700 0.031 0.000 0.992 4 T CA -2.352 59.790 62.100 0.070 0.000 1.076 4 T CB 1.026 69.944 68.868 0.083 0.000 0.961 4 T HN 0.160 nan 8.240 nan 0.000 0.490 5 P HA 0.132 nan 4.420 nan 0.000 0.264 5 P C -0.435 176.872 177.300 0.012 0.000 1.193 5 P CA -0.063 63.021 63.100 -0.026 0.000 0.763 5 P CB 0.327 31.901 31.700 -0.209 0.000 0.810 6 Q N 2.576 122.401 119.800 0.042 0.000 2.245 6 Q HA 0.542 4.882 4.340 -0.000 0.000 0.256 6 Q C -0.112 175.903 176.000 0.025 0.000 0.942 6 Q CA -0.398 55.424 55.803 0.031 0.000 0.896 6 Q CB 1.833 30.590 28.738 0.031 0.000 1.272 6 Q HN 0.441 nan 8.270 nan 0.000 0.442 7 I N 1.334 121.929 120.570 0.042 0.000 2.545 7 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 7 I C -0.213 175.980 176.117 0.127 0.000 1.040 7 I CA -0.633 60.707 61.300 0.067 0.000 1.068 7 I CB 2.065 40.090 38.000 0.041 0.000 1.251 7 I HN 0.256 nan 8.210 nan 0.000 0.424 8 Q N 4.369 124.300 119.800 0.218 0.000 2.356 8 Q HA 0.644 4.984 4.340 -0.000 0.000 0.270 8 Q C -1.519 174.721 176.000 0.399 0.000 1.058 8 Q CA -0.778 55.210 55.803 0.308 0.000 0.802 8 Q CB 3.536 32.480 28.738 0.343 0.000 1.303 8 Q HN 0.405 nan 8.270 nan 0.000 0.444 9 V N 4.320 124.463 119.914 0.383 0.000 2.407 9 V HA 0.576 4.696 4.120 -0.000 0.000 0.291 9 V C -1.147 175.250 176.094 0.506 0.000 1.018 9 V CA -0.566 61.913 62.300 0.298 0.000 0.842 9 V CB 0.520 32.480 31.823 0.228 0.000 0.996 9 V HN 0.762 nan 8.190 nan 0.000 0.426 10 Y N 1.988 122.418 120.300 0.217 0.000 2.788 10 Y HA 0.805 5.355 4.550 -0.000 0.000 0.335 10 Y C -0.286 175.641 175.900 0.044 0.000 1.287 10 Y CA -1.099 57.191 58.100 0.316 0.000 1.068 10 Y CB 1.232 39.809 38.460 0.195 0.000 1.340 10 Y HN 0.498 nan 8.280 nan 0.000 0.449 11 S N 0.317 116.169 115.700 0.253 0.000 2.638 11 S HA 0.455 4.925 4.470 -0.000 0.000 0.298 11 S C 0.558 175.212 174.600 0.091 0.000 1.111 11 S CA -0.598 57.615 58.200 0.022 0.000 1.027 11 S CB 2.219 65.541 63.200 0.204 0.000 1.064 11 S HN 0.998 nan 8.310 nan 0.000 0.525 12 R N 0.476 120.934 120.500 -0.070 0.000 2.081 12 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 12 R C 0.115 176.200 176.300 -0.358 0.000 1.131 12 R CA 1.245 57.207 56.100 -0.231 0.000 0.960 12 R CB -0.131 29.939 30.300 -0.385 0.000 0.856 12 R HN 0.769 nan 8.270 nan 0.000 0.436 13 H N -0.870 118.264 119.070 0.106 0.000 2.731 13 H HA 0.331 4.887 4.556 -0.000 0.000 0.368 13 H C -2.384 173.019 175.328 0.124 0.000 1.168 13 H CA -2.871 53.232 56.048 0.092 0.000 1.181 13 H CB 1.301 31.095 29.762 0.054 0.000 1.743 13 H HN -0.038 nan 8.280 nan 0.000 0.547 14 P HA -0.036 nan 4.420 nan 0.000 0.258 14 P C -2.246 175.170 177.300 0.193 0.000 1.172 14 P CA -0.468 62.747 63.100 0.191 0.000 0.762 14 P CB -0.204 31.576 31.700 0.133 0.000 0.764 15 P HA 0.126 nan 4.420 nan 0.000 0.268 15 P C -0.535 176.854 177.300 0.148 0.000 1.205 15 P CA 0.367 63.619 63.100 0.252 0.000 0.771 15 P CB 0.709 32.739 31.700 0.550 0.000 0.858 16 E N 1.892 122.136 120.200 0.074 0.000 2.361 16 E HA 0.211 4.561 4.350 -0.000 0.000 0.270 16 E C -1.068 175.539 176.600 0.010 0.000 0.911 16 E CA -0.596 55.828 56.400 0.041 0.000 0.818 16 E CB 0.086 29.797 29.700 0.018 0.000 1.332 16 E HN 0.296 nan 8.360 nan 0.000 0.402 17 N N 2.658 121.380 118.700 0.037 0.000 2.132 17 N HA 0.139 4.879 4.740 -0.000 0.000 0.280 17 N C 1.212 176.720 175.510 -0.004 0.000 1.318 17 N CA 1.439 54.506 53.050 0.028 0.000 0.822 17 N CB 0.288 38.799 38.487 0.040 0.000 1.058 17 N HN 0.815 nan 8.380 nan 0.000 0.489 18 G N 1.077 109.862 108.800 -0.025 0.000 2.417 18 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.233 18 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.233 18 G C 0.217 175.077 174.900 -0.066 0.000 1.103 18 G CA 0.418 45.497 45.100 -0.035 0.000 0.647 18 G HN 0.780 nan 8.290 nan 0.000 0.512 19 K N 3.092 123.448 120.400 -0.073 0.000 2.350 19 K HA 0.407 4.727 4.320 -0.000 0.000 0.279 19 K C -1.803 174.708 176.600 -0.149 0.000 1.027 19 K CA -1.265 54.971 56.287 -0.084 0.000 0.969 19 K CB 0.947 33.412 32.500 -0.059 0.000 0.954 19 K HN 0.219 nan 8.250 nan 0.000 0.474 20 P HA 0.020 nan 4.420 nan 0.000 0.269 20 P C -0.966 176.241 177.300 -0.156 0.000 1.215 20 P CA -0.066 62.941 63.100 -0.154 0.000 0.780 20 P CB 0.745 32.399 31.700 -0.077 0.000 0.898 21 N N 0.732 119.323 118.700 -0.181 0.000 3.378 21 N HA 0.431 5.171 4.740 -0.000 0.000 0.294 21 N C -1.598 174.007 175.510 0.159 0.000 1.544 21 N CA -0.515 52.511 53.050 -0.040 0.000 0.872 21 N CB 1.078 39.445 38.487 -0.200 0.000 1.670 21 N HN 0.250 nan 8.380 nan 0.000 0.551 22 I N 1.722 122.443 120.570 0.251 0.000 2.498 22 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 22 I C -0.852 175.148 176.117 -0.195 0.000 1.032 22 I CA -0.792 60.572 61.300 0.107 0.000 1.073 22 I CB 2.243 40.262 38.000 0.032 0.000 1.251 22 I HN 0.343 nan 8.210 nan 0.000 0.426 23 L N 7.731 128.601 121.223 -0.590 0.000 2.282 23 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 23 L C -0.588 175.937 176.870 -0.576 0.000 1.033 23 L CA -0.022 54.203 54.840 -1.026 0.000 0.807 23 L CB 0.723 41.854 42.059 -1.546 0.000 1.209 23 L HN 0.474 nan 8.230 nan 0.000 0.423 24 N N 3.424 121.727 118.700 -0.662 0.000 2.417 24 N HA 0.419 5.159 4.740 -0.000 0.000 0.300 24 N C -1.372 173.852 175.510 -0.477 0.000 1.102 24 N CA -0.339 52.362 53.050 -0.582 0.000 0.886 24 N CB 1.965 39.886 38.487 -0.944 0.000 1.203 24 N HN 0.607 nan 8.380 nan 0.000 0.496 25 c N 3.500 121.992 118.600 -0.180 0.000 2.455 25 c HA 0.376 4.946 4.570 -0.000 0.000 0.321 25 c C -1.101 173.093 174.090 0.172 0.000 1.102 25 c CA -0.761 55.561 56.329 -0.012 0.000 1.413 25 c CB -1.366 41.129 42.510 -0.025 0.000 1.952 25 c HN 0.659 nan 8.230 nan 0.000 0.428 26 Y N 5.873 126.251 120.300 0.131 0.000 2.404 26 Y HA 0.622 5.172 4.550 -0.000 0.000 0.344 26 Y C -0.377 175.627 175.900 0.175 0.000 0.970 26 Y CA -0.468 57.748 58.100 0.193 0.000 1.180 26 Y CB 1.108 39.746 38.460 0.296 0.000 1.138 26 Y HN 0.544 nan 8.280 nan 0.000 0.510 27 V N 6.631 126.563 119.914 0.030 0.000 2.370 27 V HA 0.577 4.697 4.120 -0.000 0.000 0.283 27 V C 0.027 176.172 176.094 0.085 0.000 1.023 27 V CA -0.366 61.941 62.300 0.012 0.000 0.857 27 V CB 1.062 32.865 31.823 -0.033 0.000 0.985 27 V HN 0.872 nan 8.190 nan 0.000 0.443 28 T N 1.014 115.603 114.554 0.058 0.000 2.864 28 T HA 0.617 4.967 4.350 -0.000 0.000 0.289 28 T C -0.129 174.688 174.700 0.196 0.000 1.082 28 T CA -0.609 61.538 62.100 0.080 0.000 1.009 28 T CB 1.736 70.489 68.868 -0.192 0.000 1.234 28 T HN 0.369 nan 8.240 nan 0.000 0.526 29 Q N -0.687 119.164 119.800 0.086 0.000 2.494 29 Q HA -0.117 4.223 4.340 -0.000 0.000 0.266 29 Q C -0.604 175.487 176.000 0.151 0.000 1.053 29 Q CA 1.183 57.035 55.803 0.082 0.000 1.029 29 Q CB -2.338 26.442 28.738 0.070 0.000 1.423 29 Q HN 0.702 nan 8.270 nan 0.000 0.516 30 F N -2.457 117.529 119.950 0.060 0.000 2.523 30 F HA 0.904 5.431 4.527 -0.000 0.000 0.329 30 F C -0.012 175.957 175.800 0.281 0.000 1.061 30 F CA -1.036 56.961 58.000 -0.006 0.000 0.967 30 F CB 1.642 40.443 39.000 -0.333 0.000 1.218 30 F HN 0.019 nan 8.300 nan 0.000 0.480 31 H N 0.599 119.925 119.070 0.426 0.000 3.123 31 H HA 0.367 4.923 4.556 -0.000 0.000 0.346 31 H C -3.194 172.458 175.328 0.539 0.000 1.138 31 H CA -1.802 54.541 56.048 0.492 0.000 1.273 31 H CB 2.890 32.834 29.762 0.303 0.000 1.926 31 H HN 0.396 nan 8.280 nan 0.000 0.524 32 P HA 0.095 nan 4.420 nan 0.000 0.272 32 P C -1.992 175.296 177.300 -0.020 0.000 1.254 32 P CA -0.946 62.190 63.100 0.060 0.000 0.795 32 P CB 0.565 32.343 31.700 0.129 0.000 1.022 33 P HA -0.103 nan 4.420 nan 0.000 0.233 33 P C 0.125 177.362 177.300 -0.105 0.000 1.167 33 P CA 1.006 63.670 63.100 -0.726 0.000 0.770 33 P CB -0.318 30.452 31.700 -1.550 0.000 0.837 34 H N 0.878 119.900 119.070 -0.080 0.000 3.082 34 H HA 0.371 4.927 4.556 0.000 0.000 0.275 34 H C -0.313 175.026 175.328 0.017 0.000 1.032 34 H CA 0.269 56.294 56.048 -0.040 0.000 1.477 34 H CB -0.676 29.049 29.762 -0.061 0.000 1.520 34 H HN 0.007 nan 8.280 nan 0.000 0.521 35 I N 3.810 124.055 120.570 -0.541 0.000 3.095 35 I HA 0.332 4.502 4.170 -0.000 0.000 0.310 35 I C -1.100 174.759 176.117 -0.431 0.000 1.196 35 I CA -0.861 60.157 61.300 -0.471 0.000 0.985 35 I CB 2.093 39.820 38.000 -0.454 0.000 1.250 35 I HN 0.633 nan 8.210 nan 0.000 0.446 36 E N 5.890 125.905 120.200 -0.309 0.000 2.216 36 E HA 0.491 4.840 4.350 -0.000 0.000 0.260 36 E C -1.418 175.088 176.600 -0.157 0.000 0.880 36 E CA -0.427 55.854 56.400 -0.197 0.000 0.765 36 E CB 2.344 31.958 29.700 -0.144 0.000 1.174 36 E HN 0.352 nan 8.360 nan 0.000 0.417 37 I N 2.816 123.310 120.570 -0.127 0.000 2.389 37 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 37 I C -0.373 175.699 176.117 -0.074 0.000 0.999 37 I CA -0.533 60.706 61.300 -0.103 0.000 1.129 37 I CB 1.526 39.474 38.000 -0.088 0.000 1.288 37 I HN 0.311 nan 8.210 nan 0.000 0.444 38 Q N 6.664 126.422 119.800 -0.071 0.000 2.321 38 Q HA 0.592 4.932 4.340 -0.000 0.000 0.270 38 Q C -1.107 174.855 176.000 -0.063 0.000 1.032 38 Q CA -0.614 55.152 55.803 -0.061 0.000 0.784 38 Q CB 3.147 31.850 28.738 -0.058 0.000 1.264 38 Q HN 0.567 nan 8.270 nan 0.000 0.448 39 M N 3.834 123.400 119.600 -0.056 0.000 2.180 39 M HA 0.459 4.939 4.480 -0.000 0.000 0.350 39 M C -0.966 175.313 176.300 -0.034 0.000 1.125 39 M CA -0.349 54.921 55.300 -0.050 0.000 1.031 39 M CB 0.772 33.337 32.600 -0.058 0.000 1.623 39 M HN 0.371 nan 8.290 nan 0.000 0.451 40 L N 2.789 123.992 121.223 -0.035 0.000 2.330 40 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 40 L C -0.152 176.668 176.870 -0.083 0.000 1.013 40 L CA -1.038 53.772 54.840 -0.050 0.000 0.816 40 L CB 1.566 43.582 42.059 -0.072 0.000 1.287 40 L HN 0.568 nan 8.230 nan 0.000 0.435 41 K N 1.824 122.134 120.400 -0.150 0.000 2.425 41 K HA 0.304 4.624 4.320 -0.000 0.000 0.259 41 K C -0.521 175.958 176.600 -0.202 0.000 0.978 41 K CA -0.416 55.667 56.287 -0.340 0.000 0.883 41 K CB 1.135 33.456 32.500 -0.297 0.000 1.110 41 K HN 0.658 nan 8.250 nan 0.000 0.436 42 N N 1.675 120.270 118.700 -0.175 0.000 2.708 42 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 42 N C 0.575 176.088 175.510 0.006 0.000 1.097 42 N CA 0.677 53.700 53.050 -0.045 0.000 0.710 42 N CB -0.624 37.826 38.487 -0.061 0.000 1.032 42 N HN 1.071 nan 8.380 nan 0.000 0.551 43 G N -0.395 108.414 108.800 0.015 0.000 2.195 43 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.246 43 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.246 43 G C -0.029 174.864 174.900 -0.012 0.000 0.984 43 G CA 0.488 45.602 45.100 0.024 0.000 0.633 43 G HN 0.492 nan 8.290 nan 0.000 0.525 44 K N 1.832 122.211 120.400 -0.035 0.000 2.268 44 K HA 0.357 4.677 4.320 -0.000 0.000 0.276 44 K C 1.031 177.605 176.600 -0.043 0.000 1.080 44 K CA -0.523 55.743 56.287 -0.036 0.000 0.910 44 K CB 0.215 32.693 32.500 -0.038 0.000 1.163 44 K HN 0.455 nan 8.250 nan 0.000 0.465 45 K N 5.180 125.559 120.400 -0.035 0.000 2.438 45 K HA -0.083 4.237 4.320 -0.000 0.000 0.270 45 K C -0.081 176.500 176.600 -0.031 0.000 1.095 45 K CA 0.368 56.634 56.287 -0.035 0.000 1.174 45 K CB -0.171 32.311 32.500 -0.030 0.000 0.830 45 K HN 0.456 nan 8.250 nan 0.000 0.487 46 I N 5.345 125.898 120.570 -0.029 0.000 2.754 46 I HA 0.017 4.187 4.170 -0.000 0.000 0.285 46 I C -0.777 175.327 176.117 -0.021 0.000 1.166 46 I CA -1.809 59.481 61.300 -0.017 0.000 1.417 46 I CB 0.348 38.350 38.000 0.003 0.000 1.382 46 I HN 0.756 nan 8.210 nan 0.000 0.588 47 P HA -0.021 nan 4.420 nan 0.000 0.336 47 P C -0.709 176.572 177.300 -0.031 0.000 1.435 47 P CA -0.139 62.948 63.100 -0.022 0.000 0.860 47 P CB 0.085 31.776 31.700 -0.016 0.000 2.095 48 K N 0.154 120.535 120.400 -0.032 0.000 2.036 48 K HA 0.145 4.465 4.320 -0.000 0.000 0.246 48 K C -0.395 176.163 176.600 -0.069 0.000 1.189 48 K CA 0.062 56.323 56.287 -0.043 0.000 1.255 48 K CB -1.116 31.363 32.500 -0.037 0.000 0.909 48 K HN 0.070 nan 8.250 nan 0.000 0.382 49 V N 3.526 123.394 119.914 -0.076 0.000 2.370 49 V HA 0.087 4.207 4.120 -0.000 0.000 0.279 49 V C 0.497 176.516 176.094 -0.124 0.000 1.029 49 V CA -0.908 61.322 62.300 -0.117 0.000 0.870 49 V CB 1.244 33.012 31.823 -0.092 0.000 0.984 49 V HN 0.540 nan 8.190 nan 0.000 0.451 50 E N 4.677 124.740 120.200 -0.228 0.000 2.390 50 E HA 0.437 4.787 4.350 -0.000 0.000 0.261 50 E C -0.491 176.102 176.600 -0.012 0.000 1.076 50 E CA -0.102 56.200 56.400 -0.164 0.000 0.905 50 E CB 1.132 30.662 29.700 -0.284 0.000 0.984 50 E HN 0.459 nan 8.360 nan 0.000 0.427 51 M N 0.488 120.141 119.600 0.088 0.000 2.619 51 M HA 0.262 4.742 4.480 -0.000 0.000 0.297 51 M C 0.196 176.585 176.300 0.149 0.000 1.229 51 M CA -0.861 54.519 55.300 0.133 0.000 0.860 51 M CB 1.855 34.498 32.600 0.072 0.000 1.741 51 M HN 0.479 nan 8.290 nan 0.000 0.462 52 S N -0.208 115.579 115.700 0.145 0.000 2.713 52 S HA 0.481 4.951 4.470 -0.000 0.000 0.277 52 S C -0.498 174.155 174.600 0.089 0.000 1.168 52 S CA -0.801 57.466 58.200 0.113 0.000 0.994 52 S CB 1.034 64.308 63.200 0.123 0.000 1.054 52 S HN 0.595 nan 8.310 nan 0.000 0.555 53 D N 1.072 121.511 120.400 0.066 0.000 2.304 53 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 53 D C -0.128 176.180 176.300 0.014 0.000 1.107 53 D CA 0.081 54.104 54.000 0.040 0.000 0.885 53 D CB 0.770 41.587 40.800 0.029 0.000 1.192 53 D HN 0.531 nan 8.370 nan 0.000 0.436 54 M N 1.586 121.190 119.600 0.005 0.000 2.228 54 M HA 0.082 4.562 4.480 -0.000 0.000 0.351 54 M C 0.199 176.431 176.300 -0.113 0.000 1.233 54 M CA 0.596 55.873 55.300 -0.038 0.000 1.129 54 M CB 0.677 33.286 32.600 0.015 0.000 1.604 54 M HN 0.251 nan 8.290 nan 0.000 0.457 55 S N 2.931 118.379 115.700 -0.420 0.000 2.806 55 S HA 0.921 5.391 4.470 -0.000 0.000 0.306 55 S C -1.487 172.768 174.600 -0.574 0.000 1.167 55 S CA -0.721 57.131 58.200 -0.581 0.000 0.847 55 S CB 1.289 64.049 63.200 -0.733 0.000 1.216 55 S HN 0.615 nan 8.310 nan 0.000 0.532 56 F N -0.680 119.061 119.950 -0.348 0.000 2.685 56 F HA 0.826 5.353 4.527 -0.000 0.000 0.315 56 F C -0.225 175.584 175.800 0.016 0.000 1.126 56 F CA -0.944 56.919 58.000 -0.228 0.000 0.950 56 F CB 1.062 39.768 39.000 -0.490 0.000 1.360 56 F HN 0.475 nan 8.300 nan 0.000 0.469 57 S N 0.107 115.951 115.700 0.241 0.000 2.758 57 S HA 0.390 4.860 4.470 -0.000 0.000 0.292 57 S C 0.870 175.451 174.600 -0.032 0.000 1.131 57 S CA -0.522 57.733 58.200 0.092 0.000 0.997 57 S CB 1.456 64.681 63.200 0.041 0.000 1.111 57 S HN 0.765 nan 8.310 nan 0.000 0.552 58 K N 0.781 121.093 120.400 -0.148 0.000 2.127 58 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 58 K C 1.173 177.470 176.600 -0.504 0.000 1.047 58 K CA 1.901 57.998 56.287 -0.316 0.000 0.927 58 K CB -0.267 32.108 32.500 -0.208 0.000 0.716 58 K HN 0.705 nan 8.250 nan 0.000 0.450 59 D N -1.276 118.950 120.400 -0.290 0.000 2.324 59 D HA -0.143 4.497 4.640 -0.000 0.000 0.235 59 D C -0.228 175.997 176.300 -0.124 0.000 1.095 59 D CA 0.103 53.964 54.000 -0.233 0.000 0.871 59 D CB -0.402 40.357 40.800 -0.068 0.000 0.906 59 D HN 0.478 nan 8.370 nan 0.000 0.522 60 W N 0.184 121.433 121.300 -0.085 0.000 1.828 60 W HA -0.279 4.381 4.660 0.000 0.000 0.253 60 W C 0.412 176.690 176.519 -0.403 0.000 1.019 60 W CA 0.424 57.597 57.345 -0.287 0.000 0.447 60 W CB -2.433 26.849 29.460 -0.295 0.000 2.033 60 W HN 0.196 nan 8.180 nan 0.000 1.268 61 S N 0.959 116.630 115.700 -0.049 0.000 2.565 61 S HA 0.577 5.047 4.470 -0.000 0.000 0.276 61 S C -0.121 174.321 174.600 -0.264 0.000 1.326 61 S CA -0.614 57.518 58.200 -0.112 0.000 1.045 61 S CB 0.699 63.899 63.200 -0.001 0.000 0.918 61 S HN 0.084 nan 8.310 nan 0.000 0.505 62 F N 1.574 121.303 119.950 -0.369 0.000 2.368 62 F HA 0.572 5.099 4.527 -0.000 0.000 0.315 62 F C 0.273 175.747 175.800 -0.544 0.000 1.145 62 F CA -0.693 56.986 58.000 -0.536 0.000 1.095 62 F CB 0.609 39.086 39.000 -0.871 0.000 1.286 62 F HN 0.775 nan 8.300 nan 0.000 0.530 63 Y N -0.777 119.481 120.300 -0.069 0.000 2.544 63 Y HA 0.839 5.389 4.550 0.000 0.000 0.342 63 Y C -1.648 174.362 175.900 0.184 0.000 1.062 63 Y CA -2.028 56.086 58.100 0.023 0.000 1.023 63 Y CB 1.118 39.540 38.460 -0.063 0.000 1.308 63 Y HN 0.451 nan 8.280 nan 0.000 0.457 64 I N 3.337 124.163 120.570 0.427 0.000 2.913 64 I HA 0.450 4.620 4.170 -0.000 0.000 0.302 64 I C -1.851 174.510 176.117 0.406 0.000 1.246 64 I CA -1.093 60.422 61.300 0.358 0.000 1.010 64 I CB 2.577 40.739 38.000 0.269 0.000 1.259 64 I HN 0.627 nan 8.210 nan 0.000 0.434 65 L N 3.744 125.178 121.223 0.353 0.000 2.372 65 L HA 0.833 5.173 4.340 -0.000 0.000 0.274 65 L C -0.524 176.474 176.870 0.214 0.000 0.988 65 L CA -0.146 54.883 54.840 0.314 0.000 0.833 65 L CB 1.398 43.600 42.059 0.239 0.000 1.236 65 L HN 0.733 nan 8.230 nan 0.000 0.410 66 A N 4.553 127.473 122.820 0.166 0.000 2.317 66 A HA 0.811 5.131 4.320 -0.000 0.000 0.327 66 A C -1.141 176.520 177.584 0.128 0.000 1.178 66 A CA -0.341 51.771 52.037 0.126 0.000 0.817 66 A CB 0.413 19.435 19.000 0.036 0.000 1.189 66 A HN 0.909 nan 8.150 nan 0.000 0.489 67 H N 0.153 119.177 119.070 -0.077 0.000 3.029 67 H HA 0.779 5.335 4.556 -0.000 0.000 0.358 67 H C -1.219 174.043 175.328 -0.108 0.000 1.129 67 H CA -0.067 55.901 56.048 -0.132 0.000 1.230 67 H CB 1.166 30.850 29.762 -0.130 0.000 1.827 67 H HN 0.626 nan 8.280 nan 0.000 0.530 68 T N 0.673 115.100 114.554 -0.212 0.000 2.591 68 T HA 0.371 4.721 4.350 -0.000 0.000 0.274 68 T C -1.218 173.422 174.700 -0.099 0.000 0.945 68 T CA -0.658 61.326 62.100 -0.194 0.000 1.087 68 T CB 1.376 70.165 68.868 -0.132 0.000 1.416 68 T HN 0.762 nan 8.240 nan 0.000 0.514 69 E N 0.939 121.124 120.200 -0.025 0.000 2.202 69 E HA 0.652 5.002 4.350 -0.000 0.000 0.272 69 E C -1.232 175.478 176.600 0.183 0.000 0.951 69 E CA -0.774 55.670 56.400 0.073 0.000 0.813 69 E CB 1.993 31.720 29.700 0.044 0.000 1.151 69 E HN 0.535 nan 8.360 nan 0.000 0.398 70 F N -1.794 118.038 119.950 -0.196 0.000 2.773 70 F HA 0.536 5.063 4.527 -0.000 0.000 0.314 70 F C -1.696 173.956 175.800 -0.246 0.000 1.160 70 F CA -1.279 56.566 58.000 -0.258 0.000 0.920 70 F CB 1.490 40.032 39.000 -0.765 0.000 1.323 70 F HN 0.218 nan 8.300 nan 0.000 0.457 71 T N 3.125 117.362 114.554 -0.529 0.000 2.963 71 T HA 0.476 4.826 4.350 -0.000 0.000 0.328 71 T C -2.927 171.481 174.700 -0.486 0.000 1.048 71 T CA -1.175 60.599 62.100 -0.543 0.000 1.033 71 T CB 1.195 69.950 68.868 -0.189 0.000 1.010 71 T HN 0.390 nan 8.240 nan 0.000 0.469 72 P HA 0.115 nan 4.420 nan 0.000 0.257 72 P C -0.573 176.739 177.300 0.020 0.000 1.162 72 P CA 0.418 63.364 63.100 -0.257 0.000 0.762 72 P CB 0.291 31.896 31.700 -0.157 0.000 0.753 73 T N 2.585 117.247 114.554 0.179 0.000 2.952 73 T HA 0.135 4.485 4.350 -0.000 0.000 0.305 73 T C 0.899 175.710 174.700 0.186 0.000 1.064 73 T CA -0.519 61.672 62.100 0.153 0.000 1.008 73 T CB 1.515 70.467 68.868 0.139 0.000 1.078 73 T HN 0.319 nan 8.240 nan 0.000 0.459 74 E N 1.018 121.294 120.200 0.125 0.000 2.333 74 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 74 E C 1.009 177.668 176.600 0.099 0.000 1.007 74 E CA 0.945 57.408 56.400 0.106 0.000 0.845 74 E CB 0.137 29.876 29.700 0.066 0.000 0.766 74 E HN 0.442 nan 8.360 nan 0.000 0.507 75 T N 0.527 115.141 114.554 0.099 0.000 3.105 75 T HA 0.058 4.408 4.350 -0.000 0.000 0.253 75 T C -0.287 174.472 174.700 0.098 0.000 1.047 75 T CA 0.004 62.152 62.100 0.079 0.000 0.944 75 T CB 0.287 69.187 68.868 0.055 0.000 1.016 75 T HN -0.018 nan 8.240 nan 0.000 0.544 76 D N 1.762 122.260 120.400 0.163 0.000 2.408 76 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 76 D C -0.553 175.918 176.300 0.285 0.000 1.075 76 D CA -0.065 54.047 54.000 0.185 0.000 0.832 76 D CB 1.941 42.894 40.800 0.255 0.000 1.162 76 D HN -0.073 nan 8.370 nan 0.000 0.515 77 T N 2.477 117.131 114.554 0.166 0.000 2.744 77 T HA 0.322 4.672 4.350 -0.000 0.000 0.291 77 T C -0.700 174.124 174.700 0.207 0.000 0.957 77 T CA -0.134 62.127 62.100 0.268 0.000 1.002 77 T CB 0.146 69.142 68.868 0.213 0.000 0.919 77 T HN 0.131 nan 8.240 nan 0.000 0.468 78 Y N 1.542 122.058 120.300 0.360 0.000 2.409 78 Y HA 0.678 5.228 4.550 -0.000 0.000 0.343 78 Y C 0.220 176.228 175.900 0.179 0.000 0.973 78 Y CA -0.764 57.470 58.100 0.224 0.000 1.064 78 Y CB 1.954 40.520 38.460 0.177 0.000 1.207 78 Y HN 0.780 nan 8.280 nan 0.000 0.452 79 A N 1.026 123.911 122.820 0.107 0.000 2.602 79 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 79 A C -1.891 175.620 177.584 -0.121 0.000 1.114 79 A CA -0.715 51.236 52.037 -0.143 0.000 0.683 79 A CB 1.264 19.823 19.000 -0.735 0.000 1.281 79 A HN 0.777 nan 8.150 nan 0.000 0.416 80 c N 0.781 119.299 118.600 -0.137 0.000 2.364 80 c HA 0.807 5.377 4.570 -0.000 0.000 0.324 80 c C -0.089 173.934 174.090 -0.112 0.000 1.234 80 c CA -0.425 55.846 56.329 -0.097 0.000 1.417 80 c CB 0.203 42.682 42.510 -0.053 0.000 2.101 80 c HN 0.873 nan 8.230 nan 0.000 0.466 81 R N 4.187 124.625 120.500 -0.104 0.000 2.387 81 R HA 0.767 5.107 4.340 -0.000 0.000 0.314 81 R C -0.819 175.432 176.300 -0.082 0.000 0.958 81 R CA -0.340 55.705 56.100 -0.093 0.000 0.846 81 R CB 1.512 31.759 30.300 -0.090 0.000 1.147 81 R HN 0.740 nan 8.270 nan 0.000 0.447 82 V N 0.671 120.536 119.914 -0.081 0.000 2.769 82 V HA 0.633 4.753 4.120 -0.000 0.000 0.312 82 V C -1.086 174.960 176.094 -0.079 0.000 1.061 82 V CA -0.955 61.284 62.300 -0.103 0.000 0.931 82 V CB 2.006 33.739 31.823 -0.150 0.000 1.010 82 V HN 0.745 nan 8.190 nan 0.000 0.433 83 K N 3.864 124.211 120.400 -0.087 0.000 2.358 83 K HA 0.571 4.891 4.320 -0.000 0.000 0.260 83 K C -1.151 175.430 176.600 -0.031 0.000 0.956 83 K CA -0.559 55.698 56.287 -0.050 0.000 0.834 83 K CB 1.059 33.528 32.500 -0.051 0.000 1.102 83 K HN 0.963 nan 8.250 nan 0.000 0.431 84 H N 2.326 121.335 119.070 -0.102 0.000 2.954 84 H HA 0.071 4.627 4.556 -0.000 0.000 0.361 84 H C -0.438 174.886 175.328 -0.008 0.000 1.122 84 H CA -0.513 55.484 56.048 -0.085 0.000 1.217 84 H CB 1.724 31.409 29.762 -0.128 0.000 1.776 84 H HN 0.613 nan 8.280 nan 0.000 0.533 85 D N 2.121 122.231 120.400 -0.484 0.000 2.280 85 D HA -0.196 4.444 4.640 -0.000 0.000 0.206 85 D C 1.840 178.075 176.300 -0.108 0.000 0.988 85 D CA 1.710 55.545 54.000 -0.274 0.000 0.886 85 D CB -0.072 40.558 40.800 -0.283 0.000 0.914 85 D HN 0.523 nan 8.370 nan 0.000 0.473 86 S N -1.104 114.622 115.700 0.044 0.000 2.522 86 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 86 S C 0.856 175.555 174.600 0.165 0.000 0.986 86 S CA -0.046 58.291 58.200 0.230 0.000 0.929 86 S CB -0.165 63.304 63.200 0.448 0.000 0.769 86 S HN 0.115 nan 8.310 nan 0.000 0.529 87 M N 0.417 120.100 119.600 0.138 0.000 2.578 87 M HA 0.609 5.089 4.480 -0.000 0.000 0.321 87 M C 1.129 177.459 176.300 0.051 0.000 1.182 87 M CA -0.355 54.997 55.300 0.087 0.000 0.965 87 M CB 1.835 34.484 32.600 0.082 0.000 1.694 87 M HN 0.094 nan 8.290 nan 0.000 0.461 88 A N 1.031 123.875 122.820 0.041 0.000 2.014 88 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 88 A C 0.564 178.162 177.584 0.023 0.000 1.163 88 A CA 1.300 53.354 52.037 0.029 0.000 0.652 88 A CB 0.078 19.094 19.000 0.027 0.000 0.808 88 A HN 0.799 nan 8.150 nan 0.000 0.449 89 E N -0.933 119.283 120.200 0.025 0.000 2.413 89 E HA 0.331 4.681 4.350 -0.000 0.000 0.277 89 E C -2.944 173.666 176.600 0.017 0.000 0.958 89 E CA -1.938 54.473 56.400 0.019 0.000 0.779 89 E CB 1.698 31.409 29.700 0.019 0.000 1.278 89 E HN 0.064 nan 8.360 nan 0.000 0.456 90 P HA 0.021 nan 4.420 nan 0.000 0.269 90 P C -0.725 176.575 177.300 -0.001 0.000 1.211 90 P CA 0.105 63.204 63.100 -0.002 0.000 0.781 90 P CB 0.964 32.657 31.700 -0.011 0.000 0.877 91 K N 0.463 120.856 120.400 -0.012 0.000 2.426 91 K HA 0.446 4.766 4.320 -0.000 0.000 0.254 91 K C -1.074 175.508 176.600 -0.030 0.000 0.936 91 K CA -0.434 55.848 56.287 -0.008 0.000 0.801 91 K CB 1.361 33.859 32.500 -0.003 0.000 1.139 91 K HN 0.342 nan 8.250 nan 0.000 0.424 92 T N 2.284 116.822 114.554 -0.028 0.000 2.829 92 T HA 0.356 4.706 4.350 -0.000 0.000 0.280 92 T C -1.479 173.184 174.700 -0.061 0.000 0.999 92 T CA -0.648 61.399 62.100 -0.088 0.000 0.983 92 T CB 1.602 70.384 68.868 -0.144 0.000 0.968 92 T HN 0.374 nan 8.240 nan 0.000 0.446 93 V N 4.401 124.257 119.914 -0.097 0.000 2.577 93 V HA 0.609 4.729 4.120 -0.000 0.000 0.303 93 V C -1.756 174.314 176.094 -0.040 0.000 1.042 93 V CA -0.734 61.571 62.300 0.008 0.000 0.872 93 V CB 1.069 32.924 31.823 0.053 0.000 0.998 93 V HN 0.850 nan 8.190 nan 0.000 0.423 94 Y N 4.636 124.994 120.300 0.097 0.000 2.301 94 Y HA 0.392 4.942 4.550 0.000 0.000 0.325 94 Y C 0.083 176.095 175.900 0.186 0.000 1.203 94 Y CA 0.169 58.354 58.100 0.141 0.000 1.255 94 Y CB 1.035 39.561 38.460 0.110 0.000 1.232 94 Y HN 0.841 nan 8.280 nan 0.000 0.501 95 W N 4.514 125.947 121.300 0.223 0.000 2.181 95 W HA 0.219 4.879 4.660 -0.000 0.000 0.335 95 W C -0.734 175.901 176.519 0.194 0.000 1.310 95 W CA -0.273 57.169 57.345 0.161 0.000 1.226 95 W CB 0.458 29.991 29.460 0.121 0.000 1.155 95 W HN 0.419 nan 8.180 nan 0.000 0.565 96 D N 5.359 125.362 120.400 -0.661 0.000 2.602 96 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 96 D C 1.262 176.999 176.300 -0.939 0.000 1.325 96 D CA -0.564 53.065 54.000 -0.617 0.000 0.952 96 D CB 1.103 41.763 40.800 -0.233 0.000 1.317 96 D HN 0.658 nan 8.370 nan 0.000 0.577 97 R N 2.392 122.185 120.500 -1.178 0.000 2.261 97 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 97 R C -0.094 176.052 176.300 -0.256 0.000 1.141 97 R CA 1.089 56.733 56.100 -0.759 0.000 1.001 97 R CB -0.054 29.959 30.300 -0.478 0.000 0.866 97 R HN 0.221 nan 8.270 nan 0.000 0.468 98 D N 0.286 120.553 120.400 -0.222 0.000 2.355 98 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 98 D C 0.773 177.037 176.300 -0.060 0.000 1.004 98 D CA 0.791 54.731 54.000 -0.099 0.000 0.880 98 D CB 0.231 40.981 40.800 -0.084 0.000 0.911 98 D HN 0.357 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.558 119.600 -0.070 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 99 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411