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 3cc5_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 0.000 176.202 176.117 0.142 0.000 1.063 1 I CA 0.000 61.363 61.300 0.105 0.000 1.566 1 I CB 0.000 38.029 38.000 0.048 0.000 1.214 2 Q N 0.877 120.778 119.800 0.169 0.000 2.373 2 Q HA 0.237 4.577 4.340 -0.000 0.000 0.210 2 Q C 0.178 176.264 176.000 0.143 0.000 0.913 2 Q CA 0.474 56.352 55.803 0.124 0.000 0.911 2 Q CB 0.511 29.291 28.738 0.071 0.000 1.040 2 Q HN 0.228 nan 8.270 nan 0.000 0.521 3 K N 2.102 122.631 120.400 0.216 0.000 2.394 3 K HA 0.294 4.614 4.320 -0.000 0.000 0.260 3 K C -1.052 175.650 176.600 0.170 0.000 0.967 3 K CA -0.400 55.997 56.287 0.184 0.000 0.855 3 K CB 1.917 34.535 32.500 0.197 0.000 1.101 3 K HN 0.203 nan 8.250 nan 0.000 0.433 4 T N 0.692 115.312 114.554 0.110 0.000 2.817 4 T HA 0.325 4.675 4.350 -0.000 0.000 0.293 4 T C -2.126 172.590 174.700 0.026 0.000 0.964 4 T CA -1.971 60.165 62.100 0.060 0.000 1.085 4 T CB 0.663 69.569 68.868 0.063 0.000 0.921 4 T HN 0.239 nan 8.240 nan 0.000 0.502 5 P HA 0.167 nan 4.420 nan 0.000 0.271 5 P C -0.611 176.693 177.300 0.007 0.000 1.216 5 P CA -0.293 62.801 63.100 -0.011 0.000 0.776 5 P CB 0.572 32.154 31.700 -0.196 0.000 0.881 6 Q N 1.845 121.663 119.800 0.030 0.000 2.235 6 Q HA 0.602 4.942 4.340 -0.000 0.000 0.256 6 Q C -0.075 175.931 176.000 0.010 0.000 0.951 6 Q CA -0.574 55.240 55.803 0.018 0.000 0.890 6 Q CB 1.824 30.570 28.738 0.015 0.000 1.279 6 Q HN 0.456 nan 8.270 nan 0.000 0.444 7 I N 1.166 121.756 120.570 0.032 0.000 2.619 7 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 7 I C -0.459 175.730 176.117 0.120 0.000 1.100 7 I CA -0.569 60.765 61.300 0.057 0.000 1.043 7 I CB 2.210 40.230 38.000 0.033 0.000 1.239 7 I HN 0.252 nan 8.210 nan 0.000 0.420 8 Q N 4.836 124.765 119.800 0.215 0.000 2.337 8 Q HA 0.633 4.973 4.340 -0.000 0.000 0.270 8 Q C -1.463 174.776 176.000 0.398 0.000 1.043 8 Q CA -0.846 55.142 55.803 0.310 0.000 0.794 8 Q CB 3.548 32.497 28.738 0.351 0.000 1.281 8 Q HN 0.391 nan 8.270 nan 0.000 0.446 9 V N 3.692 123.824 119.914 0.362 0.000 2.448 9 V HA 0.623 4.742 4.120 -0.000 0.000 0.295 9 V C -1.042 175.333 176.094 0.468 0.000 1.025 9 V CA -0.685 61.777 62.300 0.270 0.000 0.859 9 V CB 0.438 32.376 31.823 0.192 0.000 0.988 9 V HN 0.747 nan 8.190 nan 0.000 0.431 10 Y N 1.515 121.881 120.300 0.111 0.000 2.677 10 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 10 Y C -0.260 175.625 175.900 -0.025 0.000 1.196 10 Y CA -1.255 56.972 58.100 0.211 0.000 1.059 10 Y CB 0.853 39.413 38.460 0.166 0.000 1.315 10 Y HN 0.573 nan 8.280 nan 0.000 0.455 11 S N 1.083 116.915 115.700 0.219 0.000 2.646 11 S HA 0.427 4.897 4.470 -0.000 0.000 0.276 11 S C 0.801 175.457 174.600 0.094 0.000 1.222 11 S CA -0.453 57.772 58.200 0.041 0.000 1.014 11 S CB 2.046 65.400 63.200 0.256 0.000 0.991 11 S HN 1.017 nan 8.310 nan 0.000 0.533 12 R N 0.423 120.888 120.500 -0.058 0.000 2.090 12 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 12 R C 0.108 176.215 176.300 -0.322 0.000 1.110 12 R CA 0.922 56.893 56.100 -0.215 0.000 0.973 12 R CB -0.117 29.940 30.300 -0.405 0.000 0.869 12 R HN 0.772 nan 8.270 nan 0.000 0.440 13 H N -0.166 118.964 119.070 0.101 0.000 2.616 13 H HA 0.340 4.896 4.556 -0.000 0.000 0.353 13 H C -2.348 173.057 175.328 0.129 0.000 1.170 13 H CA -2.846 53.255 56.048 0.089 0.000 1.212 13 H CB 1.204 30.996 29.762 0.051 0.000 1.653 13 H HN 0.001 nan 8.280 nan 0.000 0.537 14 P HA 0.001 nan 4.420 nan 0.000 0.264 14 P C -2.334 175.088 177.300 0.204 0.000 1.193 14 P CA -0.701 62.516 63.100 0.195 0.000 0.763 14 P CB -0.140 31.640 31.700 0.133 0.000 0.810 15 P HA 0.161 nan 4.420 nan 0.000 0.276 15 P C -0.733 176.653 177.300 0.142 0.000 1.230 15 P CA 0.154 63.406 63.100 0.253 0.000 0.776 15 P CB 1.032 33.029 31.700 0.495 0.000 0.888 16 E N 2.101 122.345 120.200 0.074 0.000 2.218 16 E HA 0.245 4.594 4.350 -0.000 0.000 0.263 16 E C -0.500 176.111 176.600 0.017 0.000 0.879 16 E CA -0.940 55.485 56.400 0.041 0.000 0.762 16 E CB 1.134 30.843 29.700 0.016 0.000 1.166 16 E HN 0.350 nan 8.360 nan 0.000 0.415 17 N N 1.180 119.901 118.700 0.036 0.000 2.412 17 N HA 0.042 4.782 4.740 -0.000 0.000 0.258 17 N C 1.073 176.582 175.510 -0.001 0.000 1.236 17 N CA 1.436 54.505 53.050 0.031 0.000 0.882 17 N CB 0.975 39.490 38.487 0.047 0.000 1.066 17 N HN 0.931 nan 8.380 nan 0.000 0.465 18 G N 1.370 110.158 108.800 -0.020 0.000 2.199 18 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 18 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 18 G C -0.195 174.672 174.900 -0.055 0.000 0.982 18 G CA 0.076 45.159 45.100 -0.029 0.000 0.632 18 G HN 0.555 nan 8.290 nan 0.000 0.529 19 K N 1.886 122.239 120.400 -0.078 0.000 2.213 19 K HA 0.461 4.781 4.320 -0.000 0.000 0.270 19 K C -2.569 173.942 176.600 -0.148 0.000 1.002 19 K CA -1.868 54.365 56.287 -0.090 0.000 0.868 19 K CB 2.541 35.000 32.500 -0.069 0.000 1.093 19 K HN 0.113 nan 8.250 nan 0.000 0.454 20 P HA 0.033 nan 4.420 nan 0.000 0.269 20 P C -0.732 176.496 177.300 -0.121 0.000 1.209 20 P CA -0.040 62.976 63.100 -0.140 0.000 0.776 20 P CB 0.748 32.405 31.700 -0.071 0.000 0.876 21 N N 1.212 119.833 118.700 -0.130 0.000 3.344 21 N HA 0.510 5.250 4.740 -0.000 0.000 0.296 21 N C -1.628 173.987 175.510 0.176 0.000 1.571 21 N CA -0.482 52.582 53.050 0.023 0.000 0.844 21 N CB 1.052 39.452 38.487 -0.145 0.000 1.718 21 N HN 0.128 nan 8.380 nan 0.000 0.589 22 I N 1.317 122.038 120.570 0.252 0.000 2.533 22 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 22 I C -0.828 175.258 176.117 -0.051 0.000 1.056 22 I CA -0.499 60.889 61.300 0.147 0.000 1.057 22 I CB 1.902 39.919 38.000 0.028 0.000 1.240 22 I HN 0.387 nan 8.210 nan 0.000 0.423 23 L N 7.287 128.249 121.223 -0.436 0.000 2.295 23 L HA 0.595 4.935 4.340 -0.000 0.000 0.285 23 L C -0.711 175.820 176.870 -0.565 0.000 1.035 23 L CA 0.084 54.376 54.840 -0.915 0.000 0.806 23 L CB 0.664 41.726 42.059 -1.661 0.000 1.214 23 L HN 0.507 nan 8.230 nan 0.000 0.426 24 N N 3.152 121.467 118.700 -0.643 0.000 2.384 24 N HA 0.440 5.180 4.740 -0.000 0.000 0.301 24 N C -1.450 173.778 175.510 -0.469 0.000 1.133 24 N CA -0.360 52.349 53.050 -0.568 0.000 0.853 24 N CB 1.976 39.889 38.487 -0.957 0.000 1.241 24 N HN 0.643 nan 8.380 nan 0.000 0.502 25 c N 3.145 121.624 118.600 -0.201 0.000 2.455 25 c HA 0.392 4.962 4.570 -0.000 0.000 0.321 25 c C -1.058 173.116 174.090 0.140 0.000 1.102 25 c CA -0.763 55.544 56.329 -0.037 0.000 1.413 25 c CB -1.396 41.085 42.510 -0.048 0.000 1.952 25 c HN 0.648 nan 8.230 nan 0.000 0.428 26 Y N 5.844 126.211 120.300 0.112 0.000 2.341 26 Y HA 0.666 5.215 4.550 -0.000 0.000 0.340 26 Y C -0.483 175.524 175.900 0.180 0.000 0.997 26 Y CA -0.465 57.751 58.100 0.193 0.000 1.149 26 Y CB 1.135 39.789 38.460 0.324 0.000 1.171 26 Y HN 0.555 nan 8.280 nan 0.000 0.494 27 V N 6.252 126.176 119.914 0.017 0.000 2.555 27 V HA 0.704 4.824 4.120 -0.000 0.000 0.302 27 V C -0.179 175.946 176.094 0.051 0.000 1.038 27 V CA -0.396 61.901 62.300 -0.005 0.000 0.887 27 V CB 1.708 33.532 31.823 0.002 0.000 0.991 27 V HN 0.895 nan 8.190 nan 0.000 0.434 28 T N 0.460 115.052 114.554 0.064 0.000 2.787 28 T HA 0.542 4.891 4.350 -0.000 0.000 0.297 28 T C -0.551 174.240 174.700 0.152 0.000 1.221 28 T CA -0.588 61.532 62.100 0.035 0.000 1.006 28 T CB 1.942 70.655 68.868 -0.259 0.000 1.328 28 T HN 0.439 nan 8.240 nan 0.000 0.509 29 Q N -0.803 119.028 119.800 0.051 0.000 2.503 29 Q HA -0.136 4.204 4.340 -0.000 0.000 0.267 29 Q C -0.502 175.576 176.000 0.131 0.000 1.030 29 Q CA 0.989 56.831 55.803 0.065 0.000 1.041 29 Q CB -2.688 26.084 28.738 0.057 0.000 1.406 29 Q HN 0.839 nan 8.270 nan 0.000 0.524 30 F N -1.906 118.086 119.950 0.069 0.000 2.538 30 F HA 0.875 5.402 4.527 -0.000 0.000 0.325 30 F C -0.055 175.893 175.800 0.246 0.000 1.066 30 F CA -1.075 56.920 58.000 -0.009 0.000 0.946 30 F CB 1.810 40.593 39.000 -0.362 0.000 1.199 30 F HN 0.019 nan 8.300 nan 0.000 0.473 31 H N 2.103 121.397 119.070 0.373 0.000 3.087 31 H HA 0.350 4.906 4.556 -0.000 0.000 0.348 31 H C -3.070 172.531 175.328 0.456 0.000 1.092 31 H CA -1.584 54.703 56.048 0.399 0.000 1.285 31 H CB 3.202 33.120 29.762 0.260 0.000 1.875 31 H HN 0.510 nan 8.280 nan 0.000 0.512 32 P HA 0.129 nan 4.420 nan 0.000 0.274 32 P C -2.235 175.080 177.300 0.024 0.000 1.260 32 P CA -1.156 61.984 63.100 0.067 0.000 0.793 32 P CB 0.783 32.516 31.700 0.056 0.000 1.048 33 P HA -0.093 nan 4.420 nan 0.000 0.233 33 P C 0.609 177.906 177.300 -0.004 0.000 1.167 33 P CA 1.107 63.862 63.100 -0.575 0.000 0.770 33 P CB -0.214 30.647 31.700 -1.398 0.000 0.837 34 H N 0.736 119.765 119.070 -0.068 0.000 2.819 34 H HA 0.375 4.931 4.556 -0.000 0.000 0.303 34 H C -0.616 174.714 175.328 0.003 0.000 1.058 34 H CA 0.003 56.023 56.048 -0.045 0.000 1.471 34 H CB 0.265 29.975 29.762 -0.087 0.000 1.480 34 H HN 0.028 nan 8.280 nan 0.000 0.517 35 I N 4.238 124.465 120.570 -0.572 0.000 2.913 35 I HA 0.211 4.381 4.170 -0.000 0.000 0.302 35 I C -1.321 174.502 176.117 -0.489 0.000 1.246 35 I CA -0.673 60.358 61.300 -0.448 0.000 1.010 35 I CB 2.592 40.300 38.000 -0.488 0.000 1.259 35 I HN 0.628 nan 8.210 nan 0.000 0.434 36 E N 6.428 126.427 120.200 -0.336 0.000 2.176 36 E HA 0.612 4.962 4.350 -0.000 0.000 0.267 36 E C -1.393 175.106 176.600 -0.168 0.000 0.893 36 E CA -0.456 55.808 56.400 -0.226 0.000 0.761 36 E CB 2.597 32.200 29.700 -0.162 0.000 1.133 36 E HN 0.361 nan 8.360 nan 0.000 0.409 37 I N 2.449 122.937 120.570 -0.136 0.000 2.498 37 I HA 0.280 4.449 4.170 -0.000 0.000 0.290 37 I C -0.604 175.460 176.117 -0.088 0.000 1.032 37 I CA -0.592 60.640 61.300 -0.113 0.000 1.073 37 I CB 1.854 39.791 38.000 -0.105 0.000 1.251 37 I HN 0.332 nan 8.210 nan 0.000 0.426 38 Q N 6.272 126.022 119.800 -0.083 0.000 2.323 38 Q HA 0.635 4.975 4.340 -0.000 0.000 0.271 38 Q C -1.257 174.698 176.000 -0.075 0.000 1.048 38 Q CA -0.700 55.060 55.803 -0.071 0.000 0.792 38 Q CB 3.226 31.927 28.738 -0.062 0.000 1.280 38 Q HN 0.547 nan 8.270 nan 0.000 0.441 39 M N 3.207 122.766 119.600 -0.068 0.000 2.404 39 M HA 0.561 5.041 4.480 -0.000 0.000 0.338 39 M C -1.024 175.257 176.300 -0.032 0.000 1.150 39 M CA -0.571 54.691 55.300 -0.065 0.000 1.016 39 M CB 1.260 33.809 32.600 -0.085 0.000 1.672 39 M HN 0.369 nan 8.290 nan 0.000 0.448 40 L N 2.431 123.646 121.223 -0.015 0.000 2.408 40 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 40 L C -0.610 176.261 176.870 0.002 0.000 0.986 40 L CA -0.748 54.085 54.840 -0.012 0.000 0.820 40 L CB 2.217 44.252 42.059 -0.041 0.000 1.303 40 L HN 0.623 nan 8.230 nan 0.000 0.411 41 K N 3.238 123.611 120.400 -0.044 0.000 2.394 41 K HA 0.328 4.647 4.320 -0.000 0.000 0.260 41 K C -0.284 176.215 176.600 -0.167 0.000 0.967 41 K CA -0.442 55.707 56.287 -0.231 0.000 0.855 41 K CB 0.734 33.156 32.500 -0.130 0.000 1.101 41 K HN 0.650 nan 8.250 nan 0.000 0.433 42 N N 3.269 121.859 118.700 -0.183 0.000 2.721 42 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 42 N C 0.561 176.064 175.510 -0.010 0.000 1.072 42 N CA 1.561 54.570 53.050 -0.069 0.000 0.710 42 N CB -1.264 37.179 38.487 -0.072 0.000 0.993 42 N HN 1.115 nan 8.380 nan 0.000 0.547 43 G N -1.884 106.926 108.800 0.017 0.000 2.199 43 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 43 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 43 G C -0.062 174.842 174.900 0.006 0.000 0.982 43 G CA 0.792 45.910 45.100 0.031 0.000 0.632 43 G HN 0.401 nan 8.290 nan 0.000 0.529 44 K N 0.988 121.383 120.400 -0.009 0.000 2.138 44 K HA 0.469 4.789 4.320 -0.000 0.000 0.263 44 K C 0.345 176.940 176.600 -0.009 0.000 0.965 44 K CA -0.738 55.544 56.287 -0.008 0.000 0.868 44 K CB 1.513 34.008 32.500 -0.007 0.000 1.083 44 K HN 0.273 nan 8.250 nan 0.000 0.443 45 K N 2.118 122.512 120.400 -0.009 0.000 2.451 45 K HA 0.134 4.454 4.320 -0.000 0.000 0.280 45 K C 0.276 176.873 176.600 -0.004 0.000 1.020 45 K CA 0.113 56.393 56.287 -0.012 0.000 1.008 45 K CB 0.244 32.735 32.500 -0.016 0.000 0.917 45 K HN 0.431 nan 8.250 nan 0.000 0.478 46 I N 5.874 126.442 120.570 -0.003 0.000 2.395 46 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 46 I C -1.014 175.096 176.117 -0.012 0.000 1.023 46 I CA -1.696 59.608 61.300 0.006 0.000 1.350 46 I CB 1.117 39.128 38.000 0.019 0.000 1.409 46 I HN 0.604 nan 8.210 nan 0.000 0.507 47 P HA -0.021 nan 4.420 nan 0.000 0.215 47 P C 0.478 177.761 177.300 -0.028 0.000 1.157 47 P CA 0.808 63.898 63.100 -0.016 0.000 0.869 47 P CB 0.300 31.995 31.700 -0.008 0.000 0.781 48 K N 0.843 121.226 120.400 -0.028 0.000 3.006 48 K HA 0.258 4.578 4.320 -0.000 0.000 0.262 48 K C -0.644 175.910 176.600 -0.078 0.000 1.289 48 K CA -0.496 55.765 56.287 -0.043 0.000 1.245 48 K CB -1.256 31.227 32.500 -0.028 0.000 1.614 48 K HN -0.034 nan 8.250 nan 0.000 0.322 49 V N 2.227 122.085 119.914 -0.093 0.000 2.432 49 V HA 0.116 4.235 4.120 -0.000 0.000 0.271 49 V C 0.551 176.526 176.094 -0.199 0.000 1.046 49 V CA -0.569 61.643 62.300 -0.146 0.000 0.945 49 V CB 0.929 32.682 31.823 -0.116 0.000 0.992 49 V HN 0.374 nan 8.190 nan 0.000 0.471 50 E N 4.278 124.256 120.200 -0.369 0.000 2.277 50 E HA 0.557 4.907 4.350 -0.000 0.000 0.274 50 E C -0.742 175.618 176.600 -0.400 0.000 1.022 50 E CA -0.697 55.434 56.400 -0.448 0.000 0.853 50 E CB 2.249 31.473 29.700 -0.794 0.000 1.086 50 E HN 0.486 nan 8.360 nan 0.000 0.397 51 M N 1.327 120.841 119.600 -0.145 0.000 2.326 51 M HA 0.135 4.615 4.480 -0.000 0.000 0.306 51 M C -0.265 176.095 176.300 0.099 0.000 1.054 51 M CA -0.361 54.940 55.300 0.001 0.000 0.922 51 M CB 1.929 34.527 32.600 -0.003 0.000 1.632 51 M HN 0.537 nan 8.290 nan 0.000 0.436 52 S N 1.802 117.608 115.700 0.176 0.000 2.596 52 S HA 0.304 4.774 4.470 -0.000 0.000 0.260 52 S C -0.314 174.343 174.600 0.095 0.000 1.336 52 S CA -0.605 57.686 58.200 0.152 0.000 0.993 52 S CB 0.358 63.658 63.200 0.167 0.000 0.923 52 S HN 0.667 nan 8.310 nan 0.000 0.567 53 D N 0.791 121.232 120.400 0.068 0.000 2.329 53 D HA 0.121 4.761 4.640 -0.000 0.000 0.246 53 D C 0.280 176.595 176.300 0.026 0.000 1.111 53 D CA -0.301 53.725 54.000 0.044 0.000 0.941 53 D CB 0.548 41.368 40.800 0.034 0.000 1.169 53 D HN 0.731 nan 8.370 nan 0.000 0.441 54 M N 1.232 120.854 119.600 0.036 0.000 2.338 54 M HA -0.016 4.464 4.480 -0.000 0.000 0.360 54 M C -0.862 175.441 176.300 0.005 0.000 1.547 54 M CA 0.900 56.233 55.300 0.054 0.000 1.001 54 M CB -0.067 32.585 32.600 0.087 0.000 2.008 54 M HN 0.136 nan 8.290 nan 0.000 0.464 55 S N 5.190 120.809 115.700 -0.135 0.000 2.595 55 S HA 0.832 5.302 4.470 -0.000 0.000 0.281 55 S C -1.094 173.278 174.600 -0.381 0.000 1.117 55 S CA -0.763 57.223 58.200 -0.358 0.000 0.873 55 S CB 1.683 64.482 63.200 -0.668 0.000 1.108 55 S HN 0.685 nan 8.310 nan 0.000 0.477 56 F N -0.742 118.995 119.950 -0.356 0.000 2.611 56 F HA 0.908 5.435 4.527 -0.000 0.000 0.324 56 F C -0.214 175.569 175.800 -0.029 0.000 1.061 56 F CA -0.850 56.914 58.000 -0.393 0.000 0.954 56 F CB 0.753 39.223 39.000 -0.883 0.000 1.301 56 F HN 0.418 nan 8.300 nan 0.000 0.482 57 S N 0.121 115.999 115.700 0.297 0.000 2.745 57 S HA 0.277 4.746 4.470 -0.000 0.000 0.292 57 S C 0.794 175.432 174.600 0.063 0.000 1.133 57 S CA -0.617 57.681 58.200 0.163 0.000 0.998 57 S CB 1.501 64.755 63.200 0.091 0.000 1.087 57 S HN 0.807 nan 8.310 nan 0.000 0.551 58 K N 0.536 120.888 120.400 -0.081 0.000 2.442 58 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 58 K C 0.342 176.710 176.600 -0.387 0.000 1.042 58 K CA 1.523 57.670 56.287 -0.232 0.000 0.958 58 K CB -0.309 32.076 32.500 -0.193 0.000 0.766 58 K HN 0.546 nan 8.250 nan 0.000 0.474 59 D N -1.125 119.139 120.400 -0.226 0.000 2.339 59 D HA -0.103 4.537 4.640 -0.000 0.000 0.217 59 D C -0.019 176.234 176.300 -0.079 0.000 1.050 59 D CA -0.132 53.749 54.000 -0.198 0.000 0.856 59 D CB -0.364 40.402 40.800 -0.056 0.000 0.922 59 D HN 0.559 nan 8.370 nan 0.000 0.518 60 W N -0.078 121.201 121.300 -0.035 0.000 0.996 60 W HA -0.263 4.397 4.660 -0.000 0.000 0.232 60 W C 0.363 176.703 176.519 -0.298 0.000 0.967 60 W CA 0.385 57.584 57.345 -0.244 0.000 0.369 60 W CB -2.053 27.257 29.460 -0.249 0.000 1.970 60 W HN 0.159 nan 8.180 nan 0.000 1.126 61 S N 0.746 116.477 115.700 0.051 0.000 2.617 61 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 61 S C -0.333 174.143 174.600 -0.206 0.000 1.292 61 S CA -0.547 57.664 58.200 0.018 0.000 1.010 61 S CB 1.074 64.309 63.200 0.058 0.000 0.944 61 S HN 0.068 nan 8.310 nan 0.000 0.536 62 F N 0.978 120.719 119.950 -0.349 0.000 2.408 62 F HA 0.640 5.167 4.527 -0.000 0.000 0.325 62 F C 0.078 175.520 175.800 -0.596 0.000 1.082 62 F CA -0.655 57.028 58.000 -0.528 0.000 1.032 62 F CB 1.167 39.685 39.000 -0.804 0.000 1.259 62 F HN 0.791 nan 8.300 nan 0.000 0.503 63 Y N 0.265 120.500 120.300 -0.109 0.000 2.597 63 Y HA 0.811 5.360 4.550 -0.000 0.000 0.340 63 Y C -1.778 174.260 175.900 0.231 0.000 1.097 63 Y CA -1.759 56.365 58.100 0.040 0.000 1.037 63 Y CB 1.476 39.919 38.460 -0.027 0.000 1.305 63 Y HN 0.615 nan 8.280 nan 0.000 0.463 64 I N 2.613 123.445 120.570 0.436 0.000 2.841 64 I HA 0.539 4.708 4.170 -0.000 0.000 0.298 64 I C -2.247 174.110 176.117 0.401 0.000 1.304 64 I CA -1.122 60.383 61.300 0.342 0.000 1.019 64 I CB 2.242 40.409 38.000 0.278 0.000 1.282 64 I HN 0.803 nan 8.210 nan 0.000 0.432 65 L N 7.091 128.529 121.223 0.359 0.000 2.316 65 L HA 0.823 5.163 4.340 -0.000 0.000 0.280 65 L C -0.472 176.552 176.870 0.257 0.000 1.006 65 L CA -0.092 54.949 54.840 0.335 0.000 0.836 65 L CB 1.177 43.397 42.059 0.268 0.000 1.221 65 L HN 0.646 nan 8.230 nan 0.000 0.418 66 A N 5.026 127.947 122.820 0.168 0.000 2.309 66 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 66 A C -0.790 176.842 177.584 0.081 0.000 1.165 66 A CA -0.299 51.782 52.037 0.073 0.000 0.821 66 A CB 0.142 19.135 19.000 -0.011 0.000 1.102 66 A HN 0.880 nan 8.150 nan 0.000 0.500 67 H N -0.341 118.673 119.070 -0.092 0.000 3.012 67 H HA 0.813 5.369 4.556 -0.000 0.000 0.367 67 H C -1.495 173.760 175.328 -0.122 0.000 1.211 67 H CA -0.500 55.461 56.048 -0.144 0.000 1.139 67 H CB 1.557 31.240 29.762 -0.132 0.000 1.838 67 H HN 0.561 nan 8.280 nan 0.000 0.550 68 T N 0.758 115.256 114.554 -0.093 0.000 2.982 68 T HA 0.215 4.565 4.350 -0.000 0.000 0.321 68 T C -1.093 173.590 174.700 -0.028 0.000 1.229 68 T CA -0.678 61.365 62.100 -0.095 0.000 1.044 68 T CB 1.574 70.371 68.868 -0.118 0.000 1.184 68 T HN 0.662 nan 8.240 nan 0.000 0.477 69 E N 2.586 122.805 120.200 0.032 0.000 2.392 69 E HA 0.467 4.817 4.350 -0.000 0.000 0.264 69 E C -0.659 176.037 176.600 0.160 0.000 1.024 69 E CA -0.042 56.413 56.400 0.092 0.000 0.903 69 E CB 0.498 30.235 29.700 0.062 0.000 0.963 69 E HN 0.453 nan 8.360 nan 0.000 0.432 70 F N -1.411 118.452 119.950 -0.144 0.000 2.678 70 F HA 0.409 4.936 4.527 -0.000 0.000 0.308 70 F C -1.327 174.388 175.800 -0.143 0.000 1.118 70 F CA -1.179 56.713 58.000 -0.179 0.000 0.959 70 F CB 1.217 39.951 39.000 -0.443 0.000 1.305 70 F HN 0.072 nan 8.300 nan 0.000 0.443 71 T N 4.620 118.958 114.554 -0.361 0.000 2.842 71 T HA 0.452 4.802 4.350 -0.000 0.000 0.308 71 T C -2.797 171.667 174.700 -0.393 0.000 1.041 71 T CA -1.166 60.673 62.100 -0.434 0.000 0.964 71 T CB 1.100 69.877 68.868 -0.151 0.000 0.972 71 T HN 0.439 nan 8.240 nan 0.000 0.460 72 P HA 0.200 nan 4.420 nan 0.000 0.267 72 P C -0.050 177.299 177.300 0.081 0.000 1.200 72 P CA -0.049 62.984 63.100 -0.111 0.000 0.772 72 P CB 0.598 32.301 31.700 0.005 0.000 0.855 73 T N -2.763 111.927 114.554 0.226 0.000 2.804 73 T HA 0.247 4.596 4.350 -0.000 0.000 0.290 73 T C 1.011 175.814 174.700 0.172 0.000 1.099 73 T CA -0.663 61.528 62.100 0.152 0.000 1.011 73 T CB 1.469 70.411 68.868 0.123 0.000 1.291 73 T HN 0.381 nan 8.240 nan 0.000 0.523 74 E N -0.001 120.265 120.200 0.110 0.000 2.110 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 74 E C 1.580 178.238 176.600 0.097 0.000 0.988 74 E CA 1.978 58.431 56.400 0.090 0.000 0.804 74 E CB -0.124 29.609 29.700 0.055 0.000 0.745 74 E HN 0.826 nan 8.360 nan 0.000 0.458 75 T N -2.441 112.173 114.554 0.100 0.000 2.955 75 T HA 0.087 4.437 4.350 -0.000 0.000 0.251 75 T C 0.340 175.093 174.700 0.090 0.000 1.002 75 T CA -0.460 61.687 62.100 0.078 0.000 0.970 75 T CB 0.137 69.033 68.868 0.046 0.000 1.091 75 T HN -0.125 nan 8.240 nan 0.000 0.495 76 D N 3.395 123.869 120.400 0.124 0.000 2.455 76 D HA 0.259 4.899 4.640 -0.000 0.000 0.241 76 D C 0.260 176.613 176.300 0.087 0.000 1.138 76 D CA 0.695 54.730 54.000 0.059 0.000 0.877 76 D CB 1.400 42.249 40.800 0.081 0.000 1.187 76 D HN 0.424 nan 8.370 nan 0.000 0.451 77 T N 1.068 115.589 114.554 -0.055 0.000 2.855 77 T HA 0.569 4.918 4.350 -0.000 0.000 0.281 77 T C -1.049 173.590 174.700 -0.100 0.000 1.007 77 T CA -0.560 61.594 62.100 0.090 0.000 1.009 77 T CB 0.542 69.490 68.868 0.134 0.000 0.983 77 T HN 0.208 nan 8.240 nan 0.000 0.455 78 Y N 1.214 121.727 120.300 0.356 0.000 2.499 78 Y HA 0.755 5.305 4.550 -0.000 0.000 0.347 78 Y C 0.349 176.344 175.900 0.159 0.000 0.987 78 Y CA -0.719 57.494 58.100 0.188 0.000 1.044 78 Y CB 2.529 41.016 38.460 0.046 0.000 1.245 78 Y HN 1.120 nan 8.280 nan 0.000 0.461 79 A N 0.633 123.514 122.820 0.102 0.000 2.602 79 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 79 A C -1.910 175.596 177.584 -0.130 0.000 1.114 79 A CA -0.734 51.214 52.037 -0.149 0.000 0.683 79 A CB 1.303 19.924 19.000 -0.632 0.000 1.281 79 A HN 0.816 nan 8.150 nan 0.000 0.416 80 c N 0.536 119.037 118.600 -0.164 0.000 2.431 80 c HA 0.845 5.415 4.570 -0.000 0.000 0.321 80 c C -0.276 173.734 174.090 -0.135 0.000 1.202 80 c CA -0.439 55.819 56.329 -0.119 0.000 1.398 80 c CB 0.528 42.991 42.510 -0.078 0.000 2.047 80 c HN 0.922 nan 8.230 nan 0.000 0.465 81 R N 4.700 125.131 120.500 -0.116 0.000 2.480 81 R HA 0.808 5.148 4.340 -0.000 0.000 0.306 81 R C -1.857 174.388 176.300 -0.092 0.000 0.958 81 R CA -0.353 55.685 56.100 -0.104 0.000 0.861 81 R CB 1.588 31.831 30.300 -0.095 0.000 1.171 81 R HN 0.617 nan 8.270 nan 0.000 0.445 82 V N 4.690 124.551 119.914 -0.088 0.000 2.487 82 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 82 V C -0.577 175.467 176.094 -0.083 0.000 1.028 82 V CA -0.788 61.447 62.300 -0.108 0.000 0.860 82 V CB 1.850 33.596 31.823 -0.129 0.000 0.991 82 V HN 0.691 nan 8.190 nan 0.000 0.427 83 K N 4.328 124.674 120.400 -0.091 0.000 2.274 83 K HA 0.550 4.870 4.320 -0.000 0.000 0.262 83 K C -1.303 175.275 176.600 -0.036 0.000 0.961 83 K CA -0.552 55.701 56.287 -0.056 0.000 0.833 83 K CB 1.030 33.494 32.500 -0.061 0.000 1.102 83 K HN 0.920 nan 8.250 nan 0.000 0.436 84 H N 2.875 121.877 119.070 -0.113 0.000 3.046 84 H HA 0.095 4.651 4.556 -0.000 0.000 0.363 84 H C -0.327 174.983 175.328 -0.029 0.000 1.203 84 H CA -0.445 55.540 56.048 -0.105 0.000 1.169 84 H CB 2.059 31.735 29.762 -0.145 0.000 1.851 84 H HN 0.727 nan 8.280 nan 0.000 0.546 85 D N 1.653 121.763 120.400 -0.484 0.000 2.228 85 D HA -0.159 4.481 4.640 -0.000 0.000 0.203 85 D C 1.785 178.069 176.300 -0.027 0.000 0.988 85 D CA 1.839 55.704 54.000 -0.225 0.000 0.864 85 D CB 0.059 40.706 40.800 -0.256 0.000 0.928 85 D HN 0.542 nan 8.370 nan 0.000 0.469 86 S N -0.823 114.978 115.700 0.168 0.000 2.522 86 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 86 S C 0.966 175.650 174.600 0.140 0.000 0.986 86 S CA 0.024 58.355 58.200 0.218 0.000 0.929 86 S CB -0.074 63.333 63.200 0.345 0.000 0.769 86 S HN 0.122 nan 8.310 nan 0.000 0.529 87 M N 0.637 120.309 119.600 0.121 0.000 2.383 87 M HA 0.645 5.125 4.480 -0.000 0.000 0.325 87 M C 1.082 177.407 176.300 0.042 0.000 1.092 87 M CA -0.457 54.886 55.300 0.071 0.000 0.961 87 M CB 1.857 34.495 32.600 0.063 0.000 1.672 87 M HN 0.049 nan 8.290 nan 0.000 0.438 88 A N 2.176 125.016 122.820 0.032 0.000 1.972 88 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 88 A C 0.605 178.199 177.584 0.016 0.000 1.169 88 A CA 1.505 53.554 52.037 0.021 0.000 0.635 88 A CB -0.363 18.648 19.000 0.020 0.000 0.810 88 A HN 0.895 nan 8.150 nan 0.000 0.446 89 E N -1.365 118.845 120.200 0.017 0.000 2.429 89 E HA 0.563 4.912 4.350 -0.000 0.000 0.276 89 E C -3.137 173.468 176.600 0.008 0.000 0.953 89 E CA -2.754 53.652 56.400 0.011 0.000 0.787 89 E CB 0.591 30.298 29.700 0.012 0.000 1.307 89 E HN -0.094 nan 8.360 nan 0.000 0.458 90 P HA -0.048 nan 4.420 nan 0.000 0.266 90 P C -1.059 176.235 177.300 -0.010 0.000 1.193 90 P CA 0.085 63.177 63.100 -0.013 0.000 0.770 90 P CB 0.435 32.122 31.700 -0.021 0.000 0.836 91 K N 1.768 122.155 120.400 -0.021 0.000 2.274 91 K HA 0.396 4.716 4.320 -0.000 0.000 0.262 91 K C -0.897 175.678 176.600 -0.041 0.000 0.961 91 K CA -0.317 55.960 56.287 -0.016 0.000 0.833 91 K CB 0.808 33.301 32.500 -0.012 0.000 1.102 91 K HN 0.348 nan 8.250 nan 0.000 0.436 92 T N 2.677 117.207 114.554 -0.040 0.000 2.797 92 T HA 0.314 4.664 4.350 -0.000 0.000 0.279 92 T C -1.157 173.480 174.700 -0.105 0.000 0.991 92 T CA -0.662 61.368 62.100 -0.116 0.000 0.979 92 T CB 1.411 70.185 68.868 -0.157 0.000 0.943 92 T HN 0.436 nan 8.240 nan 0.000 0.444 93 V N 4.181 124.002 119.914 -0.155 0.000 2.638 93 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 93 V C -1.809 174.220 176.094 -0.109 0.000 1.052 93 V CA -0.801 61.471 62.300 -0.048 0.000 0.885 93 V CB 1.167 33.016 31.823 0.044 0.000 0.999 93 V HN 0.826 nan 8.190 nan 0.000 0.424 94 Y N 4.325 124.692 120.300 0.113 0.000 2.320 94 Y HA 0.454 5.004 4.550 -0.000 0.000 0.324 94 Y C 0.027 176.069 175.900 0.236 0.000 1.190 94 Y CA 0.100 58.297 58.100 0.161 0.000 1.215 94 Y CB 1.215 39.747 38.460 0.119 0.000 1.221 94 Y HN 0.882 nan 8.280 nan 0.000 0.486 95 W N 4.595 126.031 121.300 0.226 0.000 2.253 95 W HA 0.164 4.824 4.660 -0.000 0.000 0.322 95 W C -0.674 175.958 176.519 0.189 0.000 1.342 95 W CA -0.597 56.851 57.345 0.171 0.000 1.218 95 W CB 0.413 29.965 29.460 0.153 0.000 1.205 95 W HN 0.390 nan 8.180 nan 0.000 0.551 96 D N 5.602 125.885 120.400 -0.195 0.000 2.440 96 D HA 0.129 4.769 4.640 -0.000 0.000 0.239 96 D C 1.298 177.156 176.300 -0.736 0.000 1.084 96 D CA -0.541 53.241 54.000 -0.364 0.000 0.843 96 D CB 1.044 41.774 40.800 -0.117 0.000 1.097 96 D HN 0.657 nan 8.370 nan 0.000 0.531 97 R N 2.274 122.162 120.500 -1.020 0.000 2.341 97 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 97 R C -0.123 175.995 176.300 -0.303 0.000 1.082 97 R CA 0.938 56.466 56.100 -0.954 0.000 1.017 97 R CB 0.137 29.937 30.300 -0.833 0.000 0.860 97 R HN 0.109 nan 8.270 nan 0.000 0.473 98 D N -0.080 120.186 120.400 -0.224 0.000 2.339 98 D HA 0.188 4.828 4.640 -0.000 0.000 0.217 98 D C 0.392 176.667 176.300 -0.040 0.000 1.050 98 D CA 0.578 54.522 54.000 -0.093 0.000 0.856 98 D CB 0.347 41.099 40.800 -0.081 0.000 0.922 98 D HN 0.298 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.583 119.600 -0.028 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.315 55.300 0.025 0.000 0.988 99 M CB 0.000 32.613 32.600 0.021 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411