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_E 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 61.363 61.300 0.105 0.000 1.566 1 I CB 0.000 38.037 38.000 0.062 0.000 1.214 2 Q N 2.051 121.957 119.800 0.177 0.000 2.222 2 Q HA 0.590 4.930 4.340 0.000 0.000 0.252 2 Q C -1.529 174.608 176.000 0.227 0.000 0.926 2 Q CA -0.843 55.116 55.803 0.260 0.000 0.899 2 Q CB 1.852 30.722 28.738 0.221 0.000 1.250 2 Q HN 0.347 nan 8.270 nan 0.000 0.441 3 K N 1.353 121.933 120.400 0.299 0.000 2.292 3 K HA 0.325 4.645 4.320 0.000 0.000 0.257 3 K C -0.534 176.202 176.600 0.225 0.000 0.940 3 K CA -0.596 55.824 56.287 0.221 0.000 0.811 3 K CB 1.991 34.613 32.500 0.203 0.000 1.120 3 K HN 0.755 nan 8.250 nan 0.000 0.428 4 T N 0.715 115.362 114.554 0.155 0.000 2.817 4 T HA 0.321 4.671 4.350 0.000 0.000 0.293 4 T C -2.224 172.520 174.700 0.075 0.000 0.964 4 T CA -2.042 60.130 62.100 0.120 0.000 1.085 4 T CB 0.582 69.511 68.868 0.102 0.000 0.921 4 T HN 0.239 nan 8.240 nan 0.000 0.502 5 P HA 0.092 nan 4.420 nan 0.000 0.265 5 P C -0.571 176.746 177.300 0.027 0.000 1.193 5 P CA -0.061 63.051 63.100 0.020 0.000 0.765 5 P CB 0.438 32.038 31.700 -0.166 0.000 0.823 6 Q N 2.527 122.352 119.800 0.042 0.000 2.241 6 Q HA 0.521 4.861 4.340 0.000 0.000 0.254 6 Q C -0.007 175.998 176.000 0.007 0.000 0.917 6 Q CA -0.387 55.428 55.803 0.020 0.000 0.919 6 Q CB 1.492 30.237 28.738 0.011 0.000 1.237 6 Q HN 0.455 nan 8.270 nan 0.000 0.434 7 I N 1.670 122.257 120.570 0.030 0.000 2.498 7 I HA 0.307 4.477 4.170 0.000 0.000 0.290 7 I C -0.208 175.980 176.117 0.119 0.000 1.032 7 I CA -0.538 60.794 61.300 0.055 0.000 1.073 7 I CB 1.877 39.894 38.000 0.030 0.000 1.251 7 I HN 0.267 nan 8.210 nan 0.000 0.426 8 Q N 4.807 124.736 119.800 0.215 0.000 2.353 8 Q HA 0.701 5.041 4.340 0.000 0.000 0.268 8 Q C -1.421 174.814 176.000 0.392 0.000 1.045 8 Q CA -0.925 55.071 55.803 0.320 0.000 0.811 8 Q CB 3.609 32.573 28.738 0.376 0.000 1.305 8 Q HN 0.410 nan 8.270 nan 0.000 0.447 9 V N 3.464 123.598 119.914 0.366 0.000 2.444 9 V HA 0.624 4.744 4.120 0.000 0.000 0.294 9 V C -1.127 175.240 176.094 0.455 0.000 1.022 9 V CA -0.697 61.754 62.300 0.251 0.000 0.850 9 V CB 0.495 32.435 31.823 0.195 0.000 0.992 9 V HN 0.775 nan 8.190 nan 0.000 0.426 10 Y N 1.716 122.110 120.300 0.156 0.000 2.741 10 Y HA 0.760 5.310 4.550 0.000 0.000 0.339 10 Y C -0.433 175.463 175.900 -0.007 0.000 1.226 10 Y CA -1.180 57.063 58.100 0.239 0.000 1.072 10 Y CB 0.951 39.519 38.460 0.178 0.000 1.331 10 Y HN 0.548 nan 8.280 nan 0.000 0.453 11 S N 0.899 116.727 115.700 0.213 0.000 2.593 11 S HA 0.485 4.955 4.470 0.000 0.000 0.297 11 S C 0.697 175.353 174.600 0.094 0.000 1.112 11 S CA -0.507 57.707 58.200 0.023 0.000 1.043 11 S CB 2.337 65.678 63.200 0.235 0.000 1.054 11 S HN 1.050 nan 8.310 nan 0.000 0.516 12 R N 0.832 121.294 120.500 -0.063 0.000 2.070 12 R HA -0.067 4.273 4.340 0.000 0.000 0.232 12 R C 0.269 176.424 176.300 -0.242 0.000 1.138 12 R CA 1.289 57.265 56.100 -0.207 0.000 0.936 12 R CB -0.313 29.729 30.300 -0.430 0.000 0.839 12 R HN 0.799 nan 8.270 nan 0.000 0.429 13 H N -0.136 118.990 119.070 0.094 0.000 2.544 13 H HA 0.315 4.871 4.556 0.000 0.000 0.342 13 H C -2.222 173.178 175.328 0.120 0.000 1.185 13 H CA -2.721 53.378 56.048 0.084 0.000 1.264 13 H CB 0.742 30.535 29.762 0.052 0.000 1.607 13 H HN 0.121 nan 8.280 nan 0.000 0.550 14 P HA 0.021 nan 4.420 nan 0.000 0.264 14 P C -2.306 175.111 177.300 0.195 0.000 1.193 14 P CA -0.775 62.437 63.100 0.186 0.000 0.763 14 P CB -0.194 31.583 31.700 0.127 0.000 0.810 15 P HA 0.207 nan 4.420 nan 0.000 0.275 15 P C -0.667 176.723 177.300 0.151 0.000 1.227 15 P CA 0.125 63.382 63.100 0.262 0.000 0.781 15 P CB 1.108 33.117 31.700 0.517 0.000 0.906 16 E N 2.090 122.340 120.200 0.084 0.000 2.274 16 E HA 0.178 4.528 4.350 0.000 0.000 0.269 16 E C -0.656 175.951 176.600 0.013 0.000 0.891 16 E CA -0.753 55.674 56.400 0.045 0.000 0.784 16 E CB 1.085 30.797 29.700 0.020 0.000 1.225 16 E HN 0.338 nan 8.360 nan 0.000 0.412 17 N N 1.635 120.355 118.700 0.033 0.000 2.357 17 N HA -0.016 4.724 4.740 0.000 0.000 0.257 17 N C 0.989 176.492 175.510 -0.011 0.000 1.250 17 N CA 1.791 54.854 53.050 0.022 0.000 0.862 17 N CB 0.954 39.465 38.487 0.040 0.000 1.066 17 N HN 0.921 nan 8.380 nan 0.000 0.468 18 G N 1.342 110.123 108.800 -0.032 0.000 2.245 18 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 18 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 18 G C 0.291 175.154 174.900 -0.062 0.000 0.985 18 G CA 0.442 45.519 45.100 -0.038 0.000 0.625 18 G HN 0.604 nan 8.290 nan 0.000 0.536 19 K N 1.544 121.895 120.400 -0.082 0.000 2.234 19 K HA 0.471 4.791 4.320 0.000 0.000 0.277 19 K C -2.435 174.080 176.600 -0.141 0.000 1.038 19 K CA -2.128 54.106 56.287 -0.088 0.000 0.888 19 K CB 1.243 33.705 32.500 -0.062 0.000 1.091 19 K HN -0.005 nan 8.250 nan 0.000 0.467 20 P HA 0.019 nan 4.420 nan 0.000 0.264 20 P C -0.797 176.455 177.300 -0.081 0.000 1.183 20 P CA 0.113 63.146 63.100 -0.112 0.000 0.763 20 P CB 0.550 32.217 31.700 -0.055 0.000 0.807 21 N N 2.042 120.699 118.700 -0.071 0.000 3.243 21 N HA 0.519 5.259 4.740 0.000 0.000 0.280 21 N C -1.597 174.054 175.510 0.235 0.000 1.545 21 N CA -0.557 52.549 53.050 0.094 0.000 0.854 21 N CB 1.176 39.661 38.487 -0.004 0.000 1.612 21 N HN 0.077 nan 8.380 nan 0.000 0.577 22 I N 1.366 122.088 120.570 0.253 0.000 2.498 22 I HA 0.373 4.543 4.170 0.000 0.000 0.290 22 I C -0.777 175.248 176.117 -0.153 0.000 1.032 22 I CA -0.707 60.652 61.300 0.099 0.000 1.073 22 I CB 2.100 40.111 38.000 0.017 0.000 1.251 22 I HN 0.314 nan 8.210 nan 0.000 0.426 23 L N 7.338 128.244 121.223 -0.529 0.000 2.272 23 L HA 0.509 4.849 4.340 0.000 0.000 0.289 23 L C -0.617 175.902 176.870 -0.585 0.000 1.032 23 L CA -0.016 54.233 54.840 -0.985 0.000 0.810 23 L CB 0.472 41.508 42.059 -1.704 0.000 1.205 23 L HN 0.482 nan 8.230 nan 0.000 0.422 24 N N 3.523 121.830 118.700 -0.654 0.000 2.430 24 N HA 0.339 5.079 4.740 0.000 0.000 0.292 24 N C -1.188 174.026 175.510 -0.494 0.000 1.051 24 N CA -0.293 52.400 53.050 -0.594 0.000 0.917 24 N CB 1.773 39.678 38.487 -0.971 0.000 1.164 24 N HN 0.592 nan 8.380 nan 0.000 0.484 25 c N 4.051 122.525 118.600 -0.209 0.000 2.316 25 c HA 0.415 4.985 4.570 0.000 0.000 0.324 25 c C -1.042 173.132 174.090 0.139 0.000 1.226 25 c CA -0.729 55.573 56.329 -0.045 0.000 1.450 25 c CB -1.335 41.147 42.510 -0.048 0.000 2.123 25 c HN 0.642 nan 8.230 nan 0.000 0.454 26 Y N 5.921 126.280 120.300 0.098 0.000 2.369 26 Y HA 0.657 5.208 4.550 0.000 0.000 0.337 26 Y C -0.635 175.375 175.900 0.182 0.000 0.961 26 Y CA -0.699 57.516 58.100 0.191 0.000 1.186 26 Y CB 1.201 39.861 38.460 0.334 0.000 1.139 26 Y HN 0.525 nan 8.280 nan 0.000 0.494 27 V N 6.398 126.309 119.914 -0.005 0.000 2.409 27 V HA 0.610 4.731 4.120 0.000 0.000 0.291 27 V C -0.149 175.972 176.094 0.046 0.000 1.020 27 V CA -0.423 61.875 62.300 -0.003 0.000 0.848 27 V CB 1.485 33.316 31.823 0.014 0.000 0.990 27 V HN 0.858 nan 8.190 nan 0.000 0.430 28 T N 0.957 115.512 114.554 0.001 0.000 2.887 28 T HA 0.562 4.912 4.350 0.000 0.000 0.292 28 T C -0.390 174.375 174.700 0.108 0.000 1.087 28 T CA -0.612 61.480 62.100 -0.013 0.000 1.009 28 T CB 1.994 70.694 68.868 -0.280 0.000 1.203 28 T HN 0.476 nan 8.240 nan 0.000 0.518 29 Q N -0.503 119.308 119.800 0.019 0.000 2.494 29 Q HA -0.145 4.196 4.340 0.000 0.000 0.272 29 Q C -0.532 175.534 176.000 0.109 0.000 1.145 29 Q CA 0.751 56.575 55.803 0.035 0.000 0.943 29 Q CB -2.642 26.119 28.738 0.037 0.000 1.338 29 Q HN 0.838 nan 8.270 nan 0.000 0.492 30 F N -1.375 118.626 119.950 0.085 0.000 2.523 30 F HA 0.833 5.360 4.527 0.000 0.000 0.329 30 F C -0.001 175.964 175.800 0.275 0.000 1.061 30 F CA -1.321 56.691 58.000 0.019 0.000 0.967 30 F CB 1.485 40.279 39.000 -0.344 0.000 1.218 30 F HN 0.066 nan 8.300 nan 0.000 0.480 31 H N 1.226 120.538 119.070 0.403 0.000 3.086 31 H HA 0.443 4.999 4.556 0.000 0.000 0.353 31 H C -3.110 172.519 175.328 0.502 0.000 1.134 31 H CA -1.798 54.510 56.048 0.432 0.000 1.248 31 H CB 2.772 32.710 29.762 0.294 0.000 1.878 31 H HN 0.495 nan 8.280 nan 0.000 0.527 32 P HA 0.105 nan 4.420 nan 0.000 0.274 32 P C -2.263 174.984 177.300 -0.088 0.000 1.256 32 P CA -1.331 61.410 63.100 -0.599 0.000 0.795 32 P CB 0.692 32.167 31.700 -0.375 0.000 1.038 33 P HA -0.101 nan 4.420 nan 0.000 0.223 33 P C 0.532 177.833 177.300 0.002 0.000 1.151 33 P CA 1.243 64.006 63.100 -0.562 0.000 0.787 33 P CB -0.419 30.441 31.700 -1.400 0.000 0.788 34 H N 0.416 119.431 119.070 -0.092 0.000 2.929 34 H HA 0.427 4.983 4.556 0.000 0.000 0.317 34 H C -0.332 174.998 175.328 0.003 0.000 1.031 34 H CA 0.331 56.344 56.048 -0.057 0.000 1.466 34 H CB -0.269 29.431 29.762 -0.104 0.000 1.482 34 H HN -0.052 nan 8.280 nan 0.000 0.561 35 I N 3.773 123.973 120.570 -0.617 0.000 2.841 35 I HA 0.238 4.409 4.170 0.000 0.000 0.298 35 I C -1.311 174.510 176.117 -0.493 0.000 1.304 35 I CA -0.624 60.389 61.300 -0.479 0.000 1.019 35 I CB 1.991 39.649 38.000 -0.570 0.000 1.282 35 I HN 0.691 nan 8.210 nan 0.000 0.432 36 E N 6.599 126.599 120.200 -0.334 0.000 2.165 36 E HA 0.570 4.920 4.350 0.000 0.000 0.266 36 E C -1.350 175.150 176.600 -0.167 0.000 0.889 36 E CA -0.420 55.847 56.400 -0.221 0.000 0.756 36 E CB 2.197 31.806 29.700 -0.152 0.000 1.131 36 E HN 0.342 nan 8.360 nan 0.000 0.411 37 I N 2.843 123.329 120.570 -0.140 0.000 2.436 37 I HA 0.249 4.419 4.170 0.000 0.000 0.289 37 I C -0.378 175.688 176.117 -0.085 0.000 1.010 37 I CA -0.539 60.693 61.300 -0.113 0.000 1.098 37 I CB 1.622 39.559 38.000 -0.105 0.000 1.266 37 I HN 0.329 nan 8.210 nan 0.000 0.434 38 Q N 6.369 126.123 119.800 -0.077 0.000 2.353 38 Q HA 0.646 4.986 4.340 0.000 0.000 0.268 38 Q C -1.140 174.822 176.000 -0.063 0.000 1.045 38 Q CA -0.763 55.001 55.803 -0.064 0.000 0.811 38 Q CB 3.165 31.869 28.738 -0.056 0.000 1.305 38 Q HN 0.548 nan 8.270 nan 0.000 0.447 39 M N 3.337 122.903 119.600 -0.056 0.000 2.336 39 M HA 0.514 4.995 4.480 0.000 0.000 0.342 39 M C -1.039 175.253 176.300 -0.013 0.000 1.128 39 M CA -0.568 54.704 55.300 -0.047 0.000 1.016 39 M CB 1.165 33.721 32.600 -0.073 0.000 1.665 39 M HN 0.365 nan 8.290 nan 0.000 0.445 40 L N 2.502 123.731 121.223 0.009 0.000 2.362 40 L HA 0.619 4.959 4.340 0.000 0.000 0.271 40 L C -0.440 176.447 176.870 0.029 0.000 1.002 40 L CA -0.768 54.080 54.840 0.013 0.000 0.818 40 L CB 2.043 44.096 42.059 -0.010 0.000 1.298 40 L HN 0.624 nan 8.230 nan 0.000 0.420 41 K N 2.869 123.247 120.400 -0.036 0.000 2.394 41 K HA 0.298 4.618 4.320 0.000 0.000 0.260 41 K C -0.427 176.073 176.600 -0.166 0.000 0.967 41 K CA -0.500 55.645 56.287 -0.236 0.000 0.855 41 K CB 0.735 33.151 32.500 -0.140 0.000 1.101 41 K HN 0.669 nan 8.250 nan 0.000 0.433 42 N N 3.191 121.777 118.700 -0.189 0.000 2.716 42 N HA -0.224 4.516 4.740 0.000 0.000 0.250 42 N C 0.501 176.002 175.510 -0.015 0.000 1.033 42 N CA 1.528 54.534 53.050 -0.074 0.000 0.727 42 N CB -1.265 37.179 38.487 -0.072 0.000 0.950 42 N HN 1.109 nan 8.380 nan 0.000 0.541 43 G N -1.933 106.875 108.800 0.012 0.000 2.179 43 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 43 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 43 G C 0.057 174.961 174.900 0.006 0.000 0.977 43 G CA 0.881 45.998 45.100 0.028 0.000 0.641 43 G HN 0.486 nan 8.290 nan 0.000 0.533 44 K N 0.723 121.118 120.400 -0.007 0.000 2.292 44 K HA 0.509 4.830 4.320 0.000 0.000 0.257 44 K C 0.434 177.032 176.600 -0.005 0.000 0.940 44 K CA -0.788 55.496 56.287 -0.006 0.000 0.811 44 K CB 0.957 33.453 32.500 -0.007 0.000 1.120 44 K HN 0.022 nan 8.250 nan 0.000 0.428 45 K N 3.190 123.587 120.400 -0.006 0.000 2.441 45 K HA -0.057 4.263 4.320 0.000 0.000 0.273 45 K C -0.075 176.525 176.600 0.001 0.000 1.090 45 K CA 0.590 56.873 56.287 -0.008 0.000 1.158 45 K CB -0.049 32.444 32.500 -0.012 0.000 0.847 45 K HN 0.579 nan 8.250 nan 0.000 0.483 46 I N 7.389 127.962 120.570 0.005 0.000 2.471 46 I HA -0.005 4.165 4.170 0.000 0.000 0.286 46 I C -0.792 175.320 176.117 -0.008 0.000 1.079 46 I CA -1.441 59.867 61.300 0.013 0.000 1.398 46 I CB 0.818 38.835 38.000 0.029 0.000 1.403 46 I HN 0.473 nan 8.210 nan 0.000 0.530 47 P HA -0.111 nan 4.420 nan 0.000 0.219 47 P C 0.381 177.665 177.300 -0.028 0.000 1.154 47 P CA 1.037 64.128 63.100 -0.015 0.000 0.826 47 P CB 0.101 31.797 31.700 -0.007 0.000 0.795 48 K N 0.955 121.336 120.400 -0.031 0.000 3.141 48 K HA 0.239 4.560 4.320 0.000 0.000 0.248 48 K C -0.575 175.975 176.600 -0.084 0.000 1.282 48 K CA -0.625 55.635 56.287 -0.046 0.000 1.251 48 K CB -0.490 31.991 32.500 -0.032 0.000 1.533 48 K HN -0.082 nan 8.250 nan 0.000 0.409 49 V N 1.873 121.731 119.914 -0.094 0.000 2.432 49 V HA 0.130 4.250 4.120 0.000 0.000 0.271 49 V C 0.274 176.261 176.094 -0.179 0.000 1.046 49 V CA -0.481 61.733 62.300 -0.143 0.000 0.945 49 V CB 0.772 32.529 31.823 -0.111 0.000 0.992 49 V HN 0.430 nan 8.190 nan 0.000 0.471 50 E N 4.184 124.190 120.200 -0.322 0.000 2.283 50 E HA 0.471 4.822 4.350 0.000 0.000 0.278 50 E C -0.662 175.798 176.600 -0.234 0.000 1.027 50 E CA -0.592 55.606 56.400 -0.338 0.000 0.843 50 E CB 1.575 30.943 29.700 -0.555 0.000 1.062 50 E HN 0.453 nan 8.360 nan 0.000 0.401 51 M N 2.233 121.788 119.600 -0.075 0.000 2.321 51 M HA 0.160 4.640 4.480 0.000 0.000 0.315 51 M C -0.499 175.839 176.300 0.063 0.000 1.052 51 M CA -0.451 54.854 55.300 0.008 0.000 0.936 51 M CB 1.862 34.457 32.600 -0.007 0.000 1.639 51 M HN 0.489 nan 8.290 nan 0.000 0.433 52 S N 2.070 117.837 115.700 0.112 0.000 2.589 52 S HA 0.351 4.821 4.470 0.000 0.000 0.265 52 S C -0.267 174.371 174.600 0.063 0.000 1.342 52 S CA -0.682 57.580 58.200 0.103 0.000 1.005 52 S CB 0.399 63.678 63.200 0.131 0.000 0.909 52 S HN 0.665 nan 8.310 nan 0.000 0.555 53 D N 1.109 121.536 120.400 0.045 0.000 2.339 53 D HA 0.081 4.721 4.640 0.000 0.000 0.245 53 D C 0.373 176.682 176.300 0.015 0.000 1.115 53 D CA -0.196 53.823 54.000 0.031 0.000 0.917 53 D CB 0.476 41.293 40.800 0.028 0.000 1.192 53 D HN 0.709 nan 8.370 nan 0.000 0.428 54 M N 1.421 121.046 119.600 0.041 0.000 2.409 54 M HA -0.086 4.394 4.480 0.000 0.000 0.376 54 M C -0.827 175.504 176.300 0.051 0.000 1.631 54 M CA 1.043 56.391 55.300 0.081 0.000 0.987 54 M CB -0.198 32.473 32.600 0.119 0.000 2.090 54 M HN 0.136 nan 8.290 nan 0.000 0.474 55 S N 5.369 121.035 115.700 -0.057 0.000 2.569 55 S HA 0.823 5.293 4.470 0.000 0.000 0.280 55 S C -1.147 173.305 174.600 -0.247 0.000 1.111 55 S CA -0.722 57.317 58.200 -0.268 0.000 0.887 55 S CB 1.751 64.572 63.200 -0.633 0.000 1.095 55 S HN 0.664 nan 8.310 nan 0.000 0.476 56 F N -0.573 119.223 119.950 -0.257 0.000 2.588 56 F HA 0.892 5.419 4.527 0.000 0.000 0.314 56 F C -0.241 175.545 175.800 -0.023 0.000 1.069 56 F CA -0.801 56.995 58.000 -0.342 0.000 0.931 56 F CB 0.765 39.217 39.000 -0.915 0.000 1.260 56 F HN 0.413 nan 8.300 nan 0.000 0.465 57 S N 0.750 116.593 115.700 0.238 0.000 2.707 57 S HA 0.266 4.736 4.470 0.000 0.000 0.276 57 S C 0.865 175.460 174.600 -0.008 0.000 1.179 57 S CA -0.630 57.614 58.200 0.073 0.000 0.992 57 S CB 1.338 64.538 63.200 0.001 0.000 1.030 57 S HN 0.838 nan 8.310 nan 0.000 0.554 58 K N 0.546 120.858 120.400 -0.147 0.000 2.504 58 K HA -0.072 4.248 4.320 0.000 0.000 0.195 58 K C 0.218 176.551 176.600 -0.445 0.000 1.036 58 K CA 1.293 57.399 56.287 -0.301 0.000 0.984 58 K CB -0.298 32.054 32.500 -0.246 0.000 0.788 58 K HN 0.575 nan 8.250 nan 0.000 0.488 59 D N -0.803 119.436 120.400 -0.269 0.000 2.328 59 D HA -0.102 4.539 4.640 0.000 0.000 0.221 59 D C -0.095 176.150 176.300 -0.092 0.000 1.072 59 D CA -0.212 53.657 54.000 -0.219 0.000 0.850 59 D CB -0.458 40.297 40.800 -0.075 0.000 0.922 59 D HN 0.535 nan 8.370 nan 0.000 0.516 60 W N -0.092 121.181 121.300 -0.044 0.000 1.131 60 W HA -0.298 4.362 4.660 0.000 0.000 0.231 60 W C 0.639 176.937 176.519 -0.368 0.000 0.958 60 W CA 0.521 57.717 57.345 -0.249 0.000 0.376 60 W CB -2.073 27.226 29.460 -0.268 0.000 1.959 60 W HN 0.195 nan 8.180 nan 0.000 1.226 61 S N 0.883 116.581 115.700 -0.003 0.000 2.603 61 S HA 0.630 5.101 4.470 0.000 0.000 0.268 61 S C -0.352 174.123 174.600 -0.209 0.000 1.317 61 S CA -0.514 57.656 58.200 -0.051 0.000 1.012 61 S CB 0.921 64.133 63.200 0.021 0.000 0.926 61 S HN 0.073 nan 8.310 nan 0.000 0.539 62 F N 1.319 121.099 119.950 -0.283 0.000 2.403 62 F HA 0.621 5.148 4.527 0.000 0.000 0.326 62 F C 0.059 175.443 175.800 -0.693 0.000 1.081 62 F CA -0.630 57.064 58.000 -0.510 0.000 1.041 62 F CB 1.256 39.789 39.000 -0.778 0.000 1.234 62 F HN 0.773 nan 8.300 nan 0.000 0.503 63 Y N -0.032 120.156 120.300 -0.187 0.000 2.562 63 Y HA 0.832 5.382 4.550 0.000 0.000 0.345 63 Y C -1.758 174.285 175.900 0.237 0.000 1.045 63 Y CA -1.754 56.352 58.100 0.010 0.000 1.028 63 Y CB 1.311 39.753 38.460 -0.029 0.000 1.297 63 Y HN 0.401 nan 8.280 nan 0.000 0.463 64 I N 3.253 124.071 120.570 0.414 0.000 2.722 64 I HA 0.302 4.472 4.170 0.000 0.000 0.295 64 I C -1.726 174.624 176.117 0.389 0.000 1.161 64 I CA -0.836 60.653 61.300 0.315 0.000 1.032 64 I CB 2.490 40.639 38.000 0.248 0.000 1.244 64 I HN 0.687 nan 8.210 nan 0.000 0.421 65 L N 5.809 127.249 121.223 0.361 0.000 2.280 65 L HA 0.713 5.053 4.340 0.000 0.000 0.287 65 L C -0.035 176.967 176.870 0.220 0.000 1.023 65 L CA -0.058 54.983 54.840 0.336 0.000 0.819 65 L CB 1.177 43.404 42.059 0.279 0.000 1.212 65 L HN 0.675 nan 8.230 nan 0.000 0.420 66 A N 5.076 127.984 122.820 0.147 0.000 2.310 66 A HA 0.732 5.052 4.320 0.000 0.000 0.299 66 A C -0.805 176.821 177.584 0.069 0.000 1.147 66 A CA -0.305 51.770 52.037 0.063 0.000 0.818 66 A CB 0.281 19.275 19.000 -0.011 0.000 1.096 66 A HN 0.914 nan 8.150 nan 0.000 0.495 67 H N -0.446 118.568 119.070 -0.093 0.000 3.046 67 H HA 0.808 5.364 4.556 0.000 0.000 0.361 67 H C -1.597 173.655 175.328 -0.127 0.000 1.235 67 H CA -0.242 55.717 56.048 -0.149 0.000 1.146 67 H CB 1.484 31.161 29.762 -0.142 0.000 1.859 67 H HN 0.656 nan 8.280 nan 0.000 0.548 68 T N 0.614 115.085 114.554 -0.139 0.000 2.889 68 T HA 0.263 4.614 4.350 0.000 0.000 0.315 68 T C -1.288 173.379 174.700 -0.056 0.000 1.291 68 T CA -0.794 61.226 62.100 -0.134 0.000 1.028 68 T CB 1.560 70.347 68.868 -0.136 0.000 1.235 68 T HN 0.766 nan 8.240 nan 0.000 0.491 69 E N 2.915 123.122 120.200 0.011 0.000 2.354 69 E HA 0.576 4.926 4.350 0.000 0.000 0.269 69 E C -0.782 175.908 176.600 0.149 0.000 1.036 69 E CA -0.648 55.803 56.400 0.085 0.000 0.876 69 E CB 0.642 30.382 29.700 0.068 0.000 1.009 69 E HN 0.438 nan 8.360 nan 0.000 0.416 70 F N -1.280 118.571 119.950 -0.166 0.000 2.654 70 F HA 0.492 5.019 4.527 0.000 0.000 0.308 70 F C -1.506 174.195 175.800 -0.166 0.000 1.108 70 F CA -1.500 56.371 58.000 -0.214 0.000 0.957 70 F CB 1.504 40.193 39.000 -0.518 0.000 1.309 70 F HN 0.209 nan 8.300 nan 0.000 0.446 71 T N 4.622 118.997 114.554 -0.299 0.000 2.893 71 T HA 0.481 4.831 4.350 0.000 0.000 0.324 71 T C -2.811 171.682 174.700 -0.345 0.000 1.082 71 T CA -1.060 60.824 62.100 -0.360 0.000 0.983 71 T CB 1.065 69.858 68.868 -0.125 0.000 1.005 71 T HN 0.463 nan 8.240 nan 0.000 0.475 72 P HA 0.380 nan 4.420 nan 0.000 0.278 72 P C -0.224 177.105 177.300 0.048 0.000 1.238 72 P CA -0.333 62.663 63.100 -0.173 0.000 0.794 72 P CB 0.905 32.487 31.700 -0.196 0.000 0.955 73 T N -2.437 112.231 114.554 0.191 0.000 2.926 73 T HA 0.299 4.650 4.350 0.000 0.000 0.289 73 T C 1.084 175.881 174.700 0.162 0.000 1.054 73 T CA -0.490 61.691 62.100 0.135 0.000 1.015 73 T CB 1.601 70.539 68.868 0.116 0.000 1.167 73 T HN 0.244 nan 8.240 nan 0.000 0.526 74 E N 0.447 120.709 120.200 0.103 0.000 2.118 74 E HA -0.122 4.228 4.350 0.000 0.000 0.195 74 E C 1.906 178.561 176.600 0.092 0.000 0.992 74 E CA 2.358 58.809 56.400 0.085 0.000 0.804 74 E CB -0.369 29.361 29.700 0.050 0.000 0.741 74 E HN 0.879 nan 8.360 nan 0.000 0.458 75 T N -2.812 111.797 114.554 0.091 0.000 3.010 75 T HA 0.149 4.499 4.350 0.000 0.000 0.257 75 T C 0.061 174.807 174.700 0.077 0.000 1.020 75 T CA -0.415 61.727 62.100 0.069 0.000 0.938 75 T CB 0.080 68.971 68.868 0.039 0.000 1.049 75 T HN -0.159 nan 8.240 nan 0.000 0.522 76 D N 3.840 124.310 120.400 0.117 0.000 2.390 76 D HA 0.274 4.914 4.640 0.000 0.000 0.249 76 D C 0.456 176.818 176.300 0.104 0.000 1.144 76 D CA 0.463 54.503 54.000 0.066 0.000 0.880 76 D CB 1.558 42.409 40.800 0.085 0.000 1.182 76 D HN 0.509 nan 8.370 nan 0.000 0.451 77 T N 0.253 114.793 114.554 -0.024 0.000 2.867 77 T HA 0.555 4.905 4.350 0.000 0.000 0.282 77 T C -0.632 174.032 174.700 -0.059 0.000 1.000 77 T CA -0.576 61.582 62.100 0.095 0.000 1.042 77 T CB 0.558 69.485 68.868 0.099 0.000 0.973 77 T HN 0.175 nan 8.240 nan 0.000 0.465 78 Y N 0.945 121.480 120.300 0.391 0.000 2.485 78 Y HA 0.737 5.287 4.550 0.000 0.000 0.345 78 Y C 0.351 176.414 175.900 0.272 0.000 0.998 78 Y CA -0.805 57.460 58.100 0.275 0.000 1.059 78 Y CB 2.452 41.017 38.460 0.176 0.000 1.234 78 Y HN 1.184 nan 8.280 nan 0.000 0.461 79 A N 0.705 123.661 122.820 0.227 0.000 2.602 79 A HA 0.724 5.044 4.320 0.000 0.000 0.290 79 A C -1.907 175.648 177.584 -0.048 0.000 1.114 79 A CA -0.730 51.310 52.037 0.005 0.000 0.683 79 A CB 1.277 20.091 19.000 -0.310 0.000 1.281 79 A HN 0.811 nan 8.150 nan 0.000 0.416 80 c N 0.622 119.158 118.600 -0.106 0.000 2.396 80 c HA 0.826 5.397 4.570 0.000 0.000 0.321 80 c C -0.174 173.845 174.090 -0.119 0.000 1.233 80 c CA -0.462 55.813 56.329 -0.090 0.000 1.440 80 c CB 0.571 43.046 42.510 -0.058 0.000 2.110 80 c HN 0.897 nan 8.230 nan 0.000 0.473 81 R N 4.718 125.156 120.500 -0.103 0.000 2.343 81 R HA 0.753 5.093 4.340 0.000 0.000 0.320 81 R C -1.702 174.546 176.300 -0.087 0.000 0.956 81 R CA -0.309 55.732 56.100 -0.098 0.000 0.836 81 R CB 1.301 31.548 30.300 -0.087 0.000 1.151 81 R HN 0.632 nan 8.270 nan 0.000 0.450 82 V N 5.048 124.911 119.914 -0.085 0.000 2.448 82 V HA 0.352 4.472 4.120 0.000 0.000 0.295 82 V C -0.374 175.673 176.094 -0.078 0.000 1.025 82 V CA -0.744 61.496 62.300 -0.100 0.000 0.859 82 V CB 1.717 33.468 31.823 -0.119 0.000 0.988 82 V HN 0.669 nan 8.190 nan 0.000 0.431 83 K N 4.456 124.804 120.400 -0.086 0.000 2.307 83 K HA 0.496 4.816 4.320 0.000 0.000 0.263 83 K C -1.217 175.362 176.600 -0.036 0.000 0.973 83 K CA -0.534 55.721 56.287 -0.054 0.000 0.846 83 K CB 0.841 33.307 32.500 -0.056 0.000 1.100 83 K HN 0.909 nan 8.250 nan 0.000 0.438 84 H N 3.039 122.038 119.070 -0.118 0.000 2.996 84 H HA 0.101 4.657 4.556 0.000 0.000 0.368 84 H C -0.190 175.114 175.328 -0.040 0.000 1.185 84 H CA -0.463 55.515 56.048 -0.116 0.000 1.160 84 H CB 2.057 31.720 29.762 -0.164 0.000 1.820 84 H HN 0.724 nan 8.280 nan 0.000 0.547 85 D N 1.679 121.745 120.400 -0.557 0.000 2.228 85 D HA -0.163 4.477 4.640 0.000 0.000 0.203 85 D C 1.800 178.026 176.300 -0.123 0.000 0.988 85 D CA 1.840 55.660 54.000 -0.301 0.000 0.864 85 D CB 0.126 40.739 40.800 -0.311 0.000 0.928 85 D HN 0.574 nan 8.370 nan 0.000 0.469 86 S N -0.722 114.979 115.700 0.001 0.000 2.515 86 S HA -0.045 4.425 4.470 0.000 0.000 0.231 86 S C 1.001 175.667 174.600 0.110 0.000 0.987 86 S CA 0.233 58.527 58.200 0.157 0.000 0.936 86 S CB -0.035 63.368 63.200 0.338 0.000 0.766 86 S HN 0.121 nan 8.310 nan 0.000 0.528 87 M N 0.474 120.125 119.600 0.083 0.000 2.393 87 M HA 0.598 5.078 4.480 0.000 0.000 0.316 87 M C 1.065 177.380 176.300 0.025 0.000 1.087 87 M CA -0.370 54.963 55.300 0.055 0.000 0.937 87 M CB 2.056 34.691 32.600 0.058 0.000 1.668 87 M HN 0.089 nan 8.290 nan 0.000 0.438 88 A N 1.828 124.661 122.820 0.021 0.000 1.877 88 A HA -0.016 4.304 4.320 0.000 0.000 0.216 88 A C 0.679 178.267 177.584 0.006 0.000 1.186 88 A CA 1.465 53.509 52.037 0.011 0.000 0.620 88 A CB 0.022 19.029 19.000 0.013 0.000 0.822 88 A HN 0.771 nan 8.150 nan 0.000 0.443 89 E N -0.731 119.474 120.200 0.009 0.000 2.256 89 E HA 0.473 4.824 4.350 0.000 0.000 0.267 89 E C -2.803 173.798 176.600 0.002 0.000 0.892 89 E CA -2.501 53.902 56.400 0.005 0.000 0.775 89 E CB 0.578 30.283 29.700 0.007 0.000 1.207 89 E HN 0.028 nan 8.360 nan 0.000 0.420 90 P HA -0.001 nan 4.420 nan 0.000 0.266 90 P C -0.536 176.754 177.300 -0.018 0.000 1.193 90 P CA 0.256 63.346 63.100 -0.017 0.000 0.770 90 P CB 0.492 32.177 31.700 -0.026 0.000 0.836 91 K N 1.347 121.731 120.400 -0.027 0.000 2.235 91 K HA 0.414 4.735 4.320 0.000 0.000 0.266 91 K C -0.919 175.644 176.600 -0.062 0.000 0.980 91 K CA -0.362 55.908 56.287 -0.029 0.000 0.849 91 K CB 0.656 33.147 32.500 -0.016 0.000 1.098 91 K HN 0.313 nan 8.250 nan 0.000 0.445 92 T N 3.283 117.787 114.554 -0.084 0.000 2.758 92 T HA 0.280 4.630 4.350 0.000 0.000 0.285 92 T C -1.031 173.547 174.700 -0.203 0.000 0.981 92 T CA -0.727 61.260 62.100 -0.190 0.000 0.965 92 T CB 1.192 69.896 68.868 -0.273 0.000 0.927 92 T HN 0.445 nan 8.240 nan 0.000 0.448 93 V N 4.452 124.247 119.914 -0.199 0.000 2.495 93 V HA 0.660 4.780 4.120 0.000 0.000 0.298 93 V C -1.585 174.419 176.094 -0.149 0.000 1.031 93 V CA -0.824 61.415 62.300 -0.102 0.000 0.871 93 V CB 0.907 32.746 31.823 0.027 0.000 0.988 93 V HN 0.792 nan 8.190 nan 0.000 0.432 94 Y N 4.313 124.681 120.300 0.113 0.000 2.320 94 Y HA 0.412 4.962 4.550 0.000 0.000 0.324 94 Y C 0.003 176.039 175.900 0.226 0.000 1.190 94 Y CA -0.021 58.173 58.100 0.157 0.000 1.215 94 Y CB 1.108 39.636 38.460 0.114 0.000 1.221 94 Y HN 0.885 nan 8.280 nan 0.000 0.486 95 W N 4.977 126.426 121.300 0.249 0.000 2.308 95 W HA 0.147 4.807 4.660 0.000 0.000 0.324 95 W C -0.645 175.998 176.519 0.206 0.000 1.387 95 W CA -0.411 57.051 57.345 0.196 0.000 1.250 95 W CB 0.294 29.864 29.460 0.184 0.000 1.257 95 W HN 0.399 nan 8.180 nan 0.000 0.554 96 D N 6.011 126.243 120.400 -0.280 0.000 2.481 96 D HA 0.142 4.782 4.640 0.000 0.000 0.246 96 D C 1.264 177.134 176.300 -0.717 0.000 1.109 96 D CA -0.529 53.214 54.000 -0.428 0.000 0.845 96 D CB 1.229 41.952 40.800 -0.129 0.000 1.160 96 D HN 0.680 nan 8.370 nan 0.000 0.534 97 R N 2.295 122.214 120.500 -0.968 0.000 2.237 97 R HA -0.022 4.318 4.340 0.000 0.000 0.219 97 R C -0.055 176.135 176.300 -0.183 0.000 1.080 97 R CA 0.781 56.467 56.100 -0.690 0.000 0.995 97 R CB 0.159 30.079 30.300 -0.634 0.000 0.875 97 R HN 0.144 nan 8.270 nan 0.000 0.462 98 D N 0.221 120.523 120.400 -0.164 0.000 2.339 98 D HA 0.164 4.804 4.640 0.000 0.000 0.217 98 D C 0.583 176.872 176.300 -0.019 0.000 1.050 98 D CA 0.635 54.599 54.000 -0.061 0.000 0.856 98 D CB 0.338 41.101 40.800 -0.062 0.000 0.922 98 D HN 0.298 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 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.321 55.300 0.034 0.000 0.988 99 M CB 0.000 32.615 32.600 0.025 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411