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 2nzu_1_L DATA FIRST_RESID 2 DATA SEQUENCE AQKTFTVTAD SGIHARPATT LVQAASKFDS DINLEFNGKT VNLKXIMGVM DATA SEQUENCE SLGIQKGATI TISAEGSDEA DALAALEDTM SKEGLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 Q N -1.554 118.232 119.800 -0.023 0.000 2.903 3 Q HA 0.638 4.978 4.340 0.000 0.000 0.277 3 Q C -1.643 174.334 176.000 -0.038 0.000 0.933 3 Q CA -1.024 54.772 55.803 -0.012 0.000 0.822 3 Q CB 0.534 29.269 28.738 -0.005 0.000 1.693 3 Q HN 0.097 nan 8.270 nan 0.000 0.447 4 K N 0.214 120.594 120.400 -0.034 0.000 2.502 4 K HA 0.687 5.007 4.320 0.000 0.000 0.257 4 K C -1.625 174.799 176.600 -0.294 0.000 0.938 4 K CA -0.209 55.955 56.287 -0.206 0.000 0.819 4 K CB 2.842 35.189 32.500 -0.256 0.000 1.333 4 K HN 0.709 nan 8.250 nan 0.000 0.434 5 T N 3.075 117.324 114.554 -0.508 0.000 2.856 5 T HA 0.735 5.085 4.350 0.000 0.000 0.283 5 T C -1.083 173.236 174.700 -0.634 0.000 1.008 5 T CA -0.327 61.570 62.100 -0.338 0.000 0.997 5 T CB 0.280 69.064 68.868 -0.139 0.000 0.992 5 T HN 0.337 nan 8.240 nan 0.000 0.454 6 F N 0.302 120.257 119.950 0.008 0.000 2.675 6 F HA 0.663 5.190 4.527 -0.000 0.000 0.324 6 F C 0.315 176.123 175.800 0.013 0.000 1.106 6 F CA -1.168 56.835 58.000 0.005 0.000 0.970 6 F CB 1.432 40.430 39.000 -0.003 0.000 1.385 6 F HN 0.432 nan 8.300 nan 0.000 0.489 7 T N -0.493 114.199 114.554 0.230 0.000 2.809 7 T HA 0.579 4.929 4.350 0.000 0.000 0.284 7 T C -0.743 174.020 174.700 0.104 0.000 0.992 7 T CA -0.926 61.252 62.100 0.130 0.000 0.957 7 T CB 0.725 69.644 68.868 0.086 0.000 0.942 7 T HN 0.723 nan 8.240 nan 0.000 0.439 8 V N 1.557 121.507 119.914 0.061 0.000 2.521 8 V HA 0.377 4.497 4.120 0.000 0.000 0.286 8 V C 1.128 177.233 176.094 0.018 0.000 1.034 8 V CA 0.384 62.692 62.300 0.013 0.000 1.045 8 V CB 0.678 32.481 31.823 -0.033 0.000 0.974 8 V HN 1.071 nan 8.190 nan 0.000 0.480 9 T N 3.165 117.726 114.554 0.012 0.000 3.023 9 T HA 0.312 4.662 4.350 0.000 0.000 0.249 9 T C 1.054 175.758 174.700 0.006 0.000 1.050 9 T CA 0.578 62.687 62.100 0.014 0.000 1.088 9 T CB -0.263 68.616 68.868 0.018 0.000 0.946 9 T HN 1.448 nan 8.240 nan 0.000 0.480 10 A N 1.661 124.478 122.820 -0.005 0.000 2.566 10 A HA 0.141 4.461 4.320 0.000 0.000 0.245 10 A C 0.875 178.462 177.584 0.006 0.000 1.056 10 A CA 0.268 52.303 52.037 -0.004 0.000 0.757 10 A CB -0.196 18.796 19.000 -0.013 0.000 0.979 10 A HN 0.538 nan 8.150 nan 0.000 0.508 11 D N 1.410 121.814 120.400 0.007 0.000 2.219 11 D HA -0.060 4.580 4.640 0.000 0.000 0.205 11 D C 1.654 177.961 176.300 0.011 0.000 0.970 11 D CA 1.990 55.994 54.000 0.008 0.000 0.851 11 D CB 0.132 40.934 40.800 0.004 0.000 0.943 11 D HN 0.477 nan 8.370 nan 0.000 0.488 12 S N -0.484 115.226 115.700 0.018 0.000 2.593 12 S HA 0.349 4.819 4.470 0.000 0.000 0.217 12 S C 1.132 175.797 174.600 0.108 0.000 0.966 12 S CA 0.249 58.469 58.200 0.033 0.000 0.914 12 S CB 0.100 63.318 63.200 0.029 0.000 0.776 12 S HN 0.490 nan 8.310 nan 0.000 0.523 13 G N 2.227 111.070 108.800 0.071 0.000 2.601 13 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 13 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 13 G C -0.264 174.645 174.900 0.015 0.000 1.294 13 G CA -0.349 44.789 45.100 0.064 0.000 0.912 13 G HN 0.415 nan 8.290 nan 0.000 0.574 14 I N 2.782 123.259 120.570 -0.155 0.000 2.241 14 I HA 0.357 4.527 4.170 0.000 0.000 0.294 14 I C 0.437 176.227 176.117 -0.544 0.000 1.145 14 I CA -0.122 61.005 61.300 -0.288 0.000 1.261 14 I CB -0.410 37.391 38.000 -0.332 0.000 1.475 14 I HN 0.376 nan 8.210 nan 0.000 0.533 15 H N 3.280 122.310 119.070 -0.066 0.000 2.966 15 H HA 0.618 5.174 4.556 0.000 0.000 0.330 15 H C 0.386 175.690 175.328 -0.039 0.000 1.292 15 H CA -0.077 55.941 56.048 -0.050 0.000 1.127 15 H CB 1.682 31.417 29.762 -0.044 0.000 1.863 15 H HN 0.514 nan 8.280 nan 0.000 0.543 16 A N 0.470 123.360 122.820 0.117 0.000 6.048 16 A HA -0.346 3.974 4.320 0.000 0.000 0.289 16 A C 1.737 179.332 177.584 0.017 0.000 1.956 16 A CA 1.694 53.762 52.037 0.052 0.000 0.733 16 A CB -1.113 17.913 19.000 0.044 0.000 1.204 16 A HN 0.923 nan 8.150 nan 0.000 0.387 17 R N 0.040 120.545 120.500 0.009 0.000 2.113 17 R HA -0.160 4.180 4.340 0.000 0.000 0.244 17 R C -0.801 175.492 176.300 -0.012 0.000 1.142 17 R CA 2.364 58.463 56.100 -0.003 0.000 0.953 17 R CB -1.148 29.151 30.300 -0.003 0.000 0.860 17 R HN 0.644 nan 8.270 nan 0.000 0.438 18 P HA -0.102 nan 4.420 nan 0.000 0.225 18 P C 0.385 177.656 177.300 -0.048 0.000 1.148 18 P CA 1.485 64.568 63.100 -0.029 0.000 0.779 18 P CB 0.138 31.823 31.700 -0.026 0.000 0.780 19 A N -1.518 121.274 122.820 -0.048 0.000 1.984 19 A HA -0.024 4.296 4.320 0.000 0.000 0.214 19 A C 2.116 179.669 177.584 -0.052 0.000 1.173 19 A CA 1.439 53.431 52.037 -0.075 0.000 0.673 19 A CB -1.442 17.499 19.000 -0.099 0.000 0.830 19 A HN 0.081 nan 8.150 nan 0.000 0.453 20 T N -0.146 114.390 114.554 -0.031 0.000 2.951 20 T HA -0.071 4.279 4.350 0.000 0.000 0.268 20 T C 1.911 176.598 174.700 -0.021 0.000 1.073 20 T CA 1.855 63.941 62.100 -0.022 0.000 1.134 20 T CB -0.265 68.596 68.868 -0.013 0.000 0.884 20 T HN 0.499 nan 8.240 nan 0.000 0.479 21 T N 2.070 116.610 114.554 -0.025 0.000 2.812 21 T HA 0.052 4.402 4.350 0.000 0.000 0.264 21 T C 1.808 176.493 174.700 -0.024 0.000 1.042 21 T CA 0.566 62.653 62.100 -0.022 0.000 1.140 21 T CB -0.313 68.541 68.868 -0.023 0.000 0.870 21 T HN 0.117 nan 8.240 nan 0.000 0.445 22 L N 1.165 122.364 121.223 -0.040 0.000 2.201 22 L HA 0.045 4.385 4.340 0.000 0.000 0.212 22 L C 2.251 179.105 176.870 -0.026 0.000 1.105 22 L CA 1.177 55.989 54.840 -0.047 0.000 0.775 22 L CB -0.400 41.608 42.059 -0.086 0.000 0.913 22 L HN 0.055 nan 8.230 nan 0.000 0.440 23 V N -1.150 118.749 119.914 -0.024 0.000 2.283 23 V HA -0.259 3.861 4.120 0.000 0.000 0.243 23 V C 2.523 178.621 176.094 0.007 0.000 1.039 23 V CA 1.488 63.782 62.300 -0.010 0.000 1.016 23 V CB -0.404 31.410 31.823 -0.016 0.000 0.650 23 V HN 0.404 nan 8.190 nan 0.000 0.449 24 Q N 0.244 120.044 119.800 -0.000 0.000 2.096 24 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 24 Q C 2.244 178.252 176.000 0.013 0.000 0.993 24 Q CA 2.477 58.281 55.803 0.000 0.000 0.862 24 Q CB -0.788 27.945 28.738 -0.008 0.000 0.915 24 Q HN 0.655 nan 8.270 nan 0.000 0.416 25 A N 0.024 122.862 122.820 0.029 0.000 1.851 25 A HA -0.158 4.162 4.320 0.000 0.000 0.216 25 A C 2.255 179.946 177.584 0.177 0.000 1.195 25 A CA 2.167 54.250 52.037 0.077 0.000 0.622 25 A CB -1.287 17.759 19.000 0.076 0.000 0.831 25 A HN 0.464 nan 8.150 nan 0.000 0.444 26 A N -0.590 122.321 122.820 0.153 0.000 1.978 26 A HA -0.067 4.254 4.320 0.000 0.000 0.220 26 A C 2.338 180.055 177.584 0.221 0.000 1.170 26 A CA 2.027 54.190 52.037 0.210 0.000 0.636 26 A CB -0.826 18.227 19.000 0.088 0.000 0.810 26 A HN 0.483 nan 8.150 nan 0.000 0.448 27 S N -0.137 115.628 115.700 0.108 0.000 2.447 27 S HA -0.083 4.387 4.470 0.000 0.000 0.233 27 S C 1.454 176.067 174.600 0.022 0.000 1.006 27 S CA 1.097 59.333 58.200 0.061 0.000 0.957 27 S CB -0.148 63.065 63.200 0.022 0.000 0.773 27 S HN 0.621 nan 8.310 nan 0.000 0.507 28 K N 0.281 120.659 120.400 -0.036 0.000 2.569 28 K HA 0.164 4.484 4.320 0.000 0.000 0.193 28 K C -0.554 175.763 176.600 -0.472 0.000 1.026 28 K CA 0.266 56.404 56.287 -0.248 0.000 1.093 28 K CB -0.001 32.290 32.500 -0.349 0.000 0.849 28 K HN 0.270 nan 8.250 nan 0.000 0.509 29 F N -0.634 119.315 119.950 -0.002 0.000 2.661 29 F HA 0.197 4.724 4.527 0.000 0.000 0.347 29 F C 1.244 177.045 175.800 0.002 0.000 1.086 29 F CA -0.885 57.116 58.000 0.001 0.000 1.016 29 F CB 1.085 40.086 39.000 0.003 0.000 1.368 29 F HN -0.207 nan 8.300 nan 0.000 0.505 30 D N -0.797 119.750 120.400 0.245 0.000 2.394 30 D HA 0.068 4.708 4.640 0.000 0.000 0.226 30 D C 0.686 177.048 176.300 0.104 0.000 0.990 30 D CA 0.604 54.680 54.000 0.127 0.000 0.902 30 D CB -0.024 40.834 40.800 0.097 0.000 1.038 30 D HN 0.258 nan 8.370 nan 0.000 0.499 31 S N 0.987 116.753 115.700 0.110 0.000 2.614 31 S HA 0.008 4.478 4.470 0.000 0.000 0.251 31 S C -0.105 174.522 174.600 0.045 0.000 1.388 31 S CA 0.145 58.375 58.200 0.050 0.000 0.973 31 S CB 0.275 63.477 63.200 0.002 0.000 0.926 31 S HN 0.048 nan 8.310 nan 0.000 0.580 32 D N 0.554 120.967 120.400 0.022 0.000 2.454 32 D HA 0.473 5.113 4.640 0.000 0.000 0.225 32 D C -0.960 175.346 176.300 0.010 0.000 1.081 32 D CA -0.243 53.769 54.000 0.021 0.000 0.864 32 D CB 0.284 41.094 40.800 0.017 0.000 1.040 32 D HN 0.122 nan 8.370 nan 0.000 0.517 33 I N 2.885 123.464 120.570 0.015 0.000 2.353 33 I HA 0.312 4.482 4.170 0.000 0.000 0.293 33 I C 0.393 176.518 176.117 0.013 0.000 0.992 33 I CA -0.453 60.849 61.300 0.004 0.000 1.268 33 I CB 0.738 38.738 38.000 0.000 0.000 1.387 33 I HN 0.139 nan 8.210 nan 0.000 0.478 34 N N 4.585 123.294 118.700 0.014 0.000 2.509 34 N HA 0.613 5.353 4.740 0.000 0.000 0.280 34 N C -1.608 173.920 175.510 0.030 0.000 1.306 34 N CA -0.666 52.397 53.050 0.022 0.000 0.782 34 N CB 2.479 40.980 38.487 0.024 0.000 1.493 34 N HN 0.297 nan 8.380 nan 0.000 0.498 35 L N 0.790 122.035 121.223 0.037 0.000 2.356 35 L HA 0.431 4.771 4.340 0.000 0.000 0.277 35 L C -0.428 176.492 176.870 0.084 0.000 0.996 35 L CA -0.329 54.543 54.840 0.053 0.000 0.822 35 L CB 1.271 43.347 42.059 0.027 0.000 1.256 35 L HN 0.409 nan 8.230 nan 0.000 0.413 36 E N 5.197 125.461 120.200 0.107 0.000 2.133 36 E HA 0.322 4.672 4.350 0.000 0.000 0.274 36 E C -2.080 174.644 176.600 0.206 0.000 0.930 36 E CA -0.330 56.140 56.400 0.116 0.000 0.770 36 E CB 1.186 30.934 29.700 0.079 0.000 1.104 36 E HN 0.577 nan 8.360 nan 0.000 0.403 37 F N 4.622 124.580 119.950 0.014 0.000 2.588 37 F HA 0.213 4.740 4.527 0.000 0.000 0.318 37 F C 0.303 176.111 175.800 0.013 0.000 1.155 37 F CA -0.635 57.374 58.000 0.015 0.000 0.967 37 F CB 1.050 40.055 39.000 0.009 0.000 1.236 37 F HN 0.580 nan 8.300 nan 0.000 0.455 38 N N 4.054 122.310 118.700 -0.739 0.000 2.693 38 N HA -0.194 4.546 4.740 0.000 0.000 0.249 38 N C 0.608 175.914 175.510 -0.340 0.000 1.119 38 N CA 1.866 54.498 53.050 -0.697 0.000 0.717 38 N CB -0.966 36.808 38.487 -1.188 0.000 1.071 38 N HN 1.647 nan 8.380 nan 0.000 0.555 39 G N -1.333 107.353 108.800 -0.189 0.000 2.137 39 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 39 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 39 G C -0.327 174.529 174.900 -0.072 0.000 1.002 39 G CA 0.547 45.586 45.100 -0.102 0.000 0.702 39 G HN 0.556 nan 8.290 nan 0.000 0.515 40 K N 0.389 120.753 120.400 -0.059 0.000 2.471 40 K HA 0.594 4.914 4.320 0.000 0.000 0.252 40 K C -0.745 175.885 176.600 0.050 0.000 0.938 40 K CA -0.615 55.672 56.287 -0.001 0.000 0.796 40 K CB 2.073 34.579 32.500 0.010 0.000 1.161 40 K HN 0.074 nan 8.250 nan 0.000 0.425 41 T N 1.906 116.484 114.554 0.040 0.000 2.823 41 T HA 0.547 4.897 4.350 0.000 0.000 0.279 41 T C -0.441 174.285 174.700 0.043 0.000 0.998 41 T CA -0.637 61.492 62.100 0.047 0.000 0.994 41 T CB 1.337 70.225 68.868 0.032 0.000 0.960 41 T HN 0.232 nan 8.240 nan 0.000 0.448 42 V N 2.064 122.005 119.914 0.045 0.000 3.160 42 V HA 0.539 4.659 4.120 0.000 0.000 0.310 42 V C -0.257 175.852 176.094 0.025 0.000 1.181 42 V CA -1.371 60.950 62.300 0.034 0.000 1.047 42 V CB 2.240 34.084 31.823 0.035 0.000 1.068 42 V HN 0.802 nan 8.190 nan 0.000 0.441 43 N N 1.839 120.551 118.700 0.019 0.000 2.405 43 N HA 0.106 4.846 4.740 0.000 0.000 0.260 43 N C 0.558 176.075 175.510 0.012 0.000 1.152 43 N CA -0.258 52.802 53.050 0.017 0.000 0.948 43 N CB 0.689 39.186 38.487 0.016 0.000 1.111 43 N HN 0.739 nan 8.380 nan 0.000 0.485 44 L N 2.218 123.448 121.223 0.011 0.000 2.642 44 L HA 0.009 4.349 4.340 0.000 0.000 0.236 44 L C 0.290 177.164 176.870 0.007 0.000 1.169 44 L CA 1.198 56.039 54.840 0.002 0.000 0.851 44 L CB -0.615 41.444 42.059 -0.000 0.000 0.968 44 L HN 0.598 nan 8.230 nan 0.000 0.453 48 M N 1.158 120.759 119.600 0.002 0.000 2.080 48 M HA -0.084 4.396 4.480 0.000 0.000 0.260 48 M C 2.154 178.459 176.300 0.008 0.000 1.068 48 M CA 2.642 57.947 55.300 0.007 0.000 1.109 48 M CB -0.671 31.935 32.600 0.010 0.000 1.342 48 M HN 0.429 nan 8.290 nan 0.000 0.405 49 G N 0.173 108.977 108.800 0.007 0.000 2.480 49 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 49 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 49 G C 1.471 176.372 174.900 0.002 0.000 1.200 49 G CA 1.058 46.164 45.100 0.011 0.000 0.782 49 G HN 0.313 nan 8.290 nan 0.000 0.554 50 V N 0.915 120.819 119.914 -0.017 0.000 2.332 50 V HA -0.197 3.923 4.120 0.000 0.000 0.248 50 V C 2.846 178.893 176.094 -0.079 0.000 1.055 50 V CA 2.133 64.403 62.300 -0.051 0.000 1.038 50 V CB -0.374 31.410 31.823 -0.065 0.000 0.651 50 V HN 0.370 nan 8.190 nan 0.000 0.450 51 M N 0.347 119.917 119.600 -0.049 0.000 2.562 51 M HA -0.050 4.430 4.480 0.000 0.000 0.257 51 M C 2.092 178.402 176.300 0.016 0.000 1.099 51 M CA 1.253 56.532 55.300 -0.035 0.000 1.099 51 M CB -0.207 32.397 32.600 0.006 0.000 1.427 51 M HN 0.543 nan 8.290 nan 0.000 0.489 52 S N -0.133 115.579 115.700 0.021 0.000 2.527 52 S HA 0.065 4.535 4.470 0.000 0.000 0.222 52 S C 1.556 176.198 174.600 0.070 0.000 0.985 52 S CA 0.305 58.532 58.200 0.046 0.000 0.921 52 S CB -0.355 62.869 63.200 0.040 0.000 0.772 52 S HN 0.490 nan 8.310 nan 0.000 0.529 53 L N 0.975 122.233 121.223 0.057 0.000 2.307 53 L HA 0.270 4.610 4.340 0.000 0.000 0.211 53 L C 1.569 178.502 176.870 0.105 0.000 1.099 53 L CA 0.346 55.259 54.840 0.122 0.000 0.816 53 L CB -1.005 41.115 42.059 0.102 0.000 0.952 53 L HN 0.554 nan 8.230 nan 0.000 0.455 54 G N 2.139 110.961 108.800 0.037 0.000 2.363 54 G HA2 -0.284 3.676 3.960 0.000 0.000 0.286 54 G HA3 -0.284 3.676 3.960 0.000 0.000 0.286 54 G C -0.082 174.813 174.900 -0.009 0.000 0.975 54 G CA -0.113 45.081 45.100 0.157 0.000 1.309 54 G HN 0.303 nan 8.290 nan 0.000 0.491 55 I N 1.698 122.071 120.570 -0.328 0.000 2.347 55 I HA 0.155 4.325 4.170 0.000 0.000 0.294 55 I C 1.305 177.312 176.117 -0.183 0.000 1.090 55 I CA -0.430 60.526 61.300 -0.572 0.000 1.314 55 I CB 0.394 37.946 38.000 -0.746 0.000 1.423 55 I HN 0.650 nan 8.210 nan 0.000 0.503 56 Q N 6.547 126.306 119.800 -0.068 0.000 2.407 56 Q HA 0.282 4.622 4.340 0.000 0.000 0.214 56 Q C -0.112 175.889 176.000 0.001 0.000 1.043 56 Q CA -0.870 54.953 55.803 0.033 0.000 0.983 56 Q CB 1.030 29.804 28.738 0.061 0.000 1.211 56 Q HN 0.438 nan 8.270 nan 0.000 0.564 57 K N -0.769 119.645 120.400 0.023 0.000 2.326 57 K HA 0.221 4.541 4.320 0.000 0.000 0.275 57 K C 0.415 177.034 176.600 0.031 0.000 1.018 57 K CA 0.918 57.216 56.287 0.018 0.000 0.962 57 K CB -0.089 32.422 32.500 0.019 0.000 0.953 57 K HN 0.915 nan 8.250 nan 0.000 0.475 58 G N 1.713 110.533 108.800 0.034 0.000 2.217 58 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 58 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 58 G C 0.166 175.110 174.900 0.072 0.000 0.990 58 G CA 0.105 45.235 45.100 0.049 0.000 0.627 58 G HN 0.938 nan 8.290 nan 0.000 0.522 59 A N 0.278 123.146 122.820 0.081 0.000 2.346 59 A HA 0.717 5.037 4.320 0.000 0.000 0.252 59 A C 0.846 178.516 177.584 0.143 0.000 1.089 59 A CA 1.207 53.335 52.037 0.152 0.000 0.797 59 A CB 0.272 19.378 19.000 0.176 0.000 1.047 59 A HN 1.742 nan 8.150 nan 0.000 0.494 60 T N -0.374 114.299 114.554 0.200 0.000 2.779 60 T HA 0.623 4.973 4.350 0.000 0.000 0.280 60 T C -0.209 174.627 174.700 0.226 0.000 0.987 60 T CA -0.359 61.843 62.100 0.169 0.000 0.966 60 T CB 0.299 69.237 68.868 0.118 0.000 0.933 60 T HN 0.964 nan 8.240 nan 0.000 0.442 61 I N -0.492 120.200 120.570 0.204 0.000 2.892 61 I HA 0.836 5.006 4.170 0.000 0.000 0.306 61 I C -1.095 175.156 176.117 0.223 0.000 1.078 61 I CA -1.068 60.360 61.300 0.213 0.000 1.032 61 I CB 2.728 40.811 38.000 0.139 0.000 1.229 61 I HN 0.501 nan 8.210 nan 0.000 0.435 62 T N 5.671 120.335 114.554 0.183 0.000 2.985 62 T HA 0.451 4.801 4.350 0.000 0.000 0.315 62 T C -0.177 174.610 174.700 0.145 0.000 1.001 62 T CA -0.359 61.835 62.100 0.157 0.000 1.016 62 T CB 0.665 69.582 68.868 0.080 0.000 0.993 62 T HN 0.610 nan 8.240 nan 0.000 0.454 63 I N 1.514 122.208 120.570 0.206 0.000 2.416 63 I HA 0.680 4.850 4.170 0.000 0.000 0.288 63 I C 0.329 176.497 176.117 0.086 0.000 1.051 63 I CA -0.404 60.975 61.300 0.131 0.000 1.375 63 I CB 0.796 38.878 38.000 0.135 0.000 1.407 63 I HN 0.513 nan 8.210 nan 0.000 0.516 64 S N 4.561 120.287 115.700 0.043 0.000 2.568 64 S HA 0.926 5.396 4.470 0.000 0.000 0.302 64 S C -0.437 174.161 174.600 -0.004 0.000 1.082 64 S CA -0.736 57.474 58.200 0.018 0.000 1.009 64 S CB 2.026 65.236 63.200 0.016 0.000 1.069 64 S HN 1.100 nan 8.310 nan 0.000 0.500 65 A N 1.536 124.344 122.820 -0.020 0.000 2.398 65 A HA 0.768 5.088 4.320 0.000 0.000 0.301 65 A C -0.953 176.615 177.584 -0.027 0.000 1.041 65 A CA -0.672 51.342 52.037 -0.039 0.000 0.711 65 A CB 1.286 20.234 19.000 -0.086 0.000 1.240 65 A HN 0.731 nan 8.150 nan 0.000 0.420 66 E N 1.455 121.645 120.200 -0.017 0.000 2.373 66 E HA 0.576 4.926 4.350 0.000 0.000 0.251 66 E C -0.162 176.438 176.600 0.001 0.000 0.923 66 E CA -0.024 56.372 56.400 -0.007 0.000 0.798 66 E CB 1.665 31.365 29.700 -0.000 0.000 1.303 66 E HN 1.247 nan 8.360 nan 0.000 0.412 67 G N 0.179 108.979 108.800 0.001 0.000 2.340 67 G HA2 0.088 4.048 3.960 0.000 0.000 0.299 67 G HA3 0.088 4.048 3.960 0.000 0.000 0.299 67 G C 0.371 175.281 174.900 0.017 0.000 1.291 67 G CA -0.030 45.079 45.100 0.015 0.000 0.841 67 G HN 0.217 nan 8.290 nan 0.000 0.500 68 S N -0.948 114.770 115.700 0.030 0.000 2.555 68 S HA 0.056 4.526 4.470 0.000 0.000 0.230 68 S C 0.662 175.286 174.600 0.041 0.000 0.978 68 S CA 1.685 59.904 58.200 0.032 0.000 0.934 68 S CB -0.029 63.192 63.200 0.035 0.000 0.766 68 S HN 0.795 nan 8.310 nan 0.000 0.533 69 D N 0.066 120.496 120.400 0.050 0.000 2.819 69 D HA 0.219 4.859 4.640 0.000 0.000 0.326 69 D C 0.494 176.779 176.300 -0.025 0.000 1.408 69 D CA -0.407 53.631 54.000 0.063 0.000 0.811 69 D CB -0.256 40.655 40.800 0.184 0.000 1.148 69 D HN 0.348 nan 8.370 nan 0.000 0.457 70 E N 1.190 121.365 120.200 -0.042 0.000 2.019 70 E HA -0.236 4.114 4.350 0.000 0.000 0.208 70 E C 2.074 178.599 176.600 -0.125 0.000 1.030 70 E CA 1.973 58.322 56.400 -0.086 0.000 0.856 70 E CB -0.135 29.537 29.700 -0.047 0.000 0.781 70 E HN 0.385 nan 8.360 nan 0.000 0.471 71 A N 1.741 124.517 122.820 -0.073 0.000 1.948 71 A HA -0.279 4.041 4.320 0.000 0.000 0.220 71 A C 1.801 179.331 177.584 -0.090 0.000 1.177 71 A CA 2.071 54.069 52.037 -0.065 0.000 0.636 71 A CB -0.570 18.412 19.000 -0.029 0.000 0.815 71 A HN 0.210 nan 8.150 nan 0.000 0.449 72 D N -0.149 120.198 120.400 -0.088 0.000 2.097 72 D HA -0.035 4.605 4.640 0.000 0.000 0.197 72 D C 2.342 178.416 176.300 -0.376 0.000 0.984 72 D CA 1.468 55.437 54.000 -0.052 0.000 0.826 72 D CB -0.410 40.479 40.800 0.148 0.000 0.973 72 D HN 0.443 nan 8.370 nan 0.000 0.460 73 A N 1.304 123.576 122.820 -0.913 0.000 1.845 73 A HA -0.156 4.164 4.320 0.000 0.000 0.215 73 A C 2.226 179.422 177.584 -0.647 0.000 1.195 73 A CA 1.072 52.091 52.037 -1.696 0.000 0.616 73 A CB -0.943 17.309 19.000 -1.247 0.000 0.832 73 A HN 0.217 nan 8.150 nan 0.000 0.443 74 L N -0.283 120.734 121.223 -0.343 0.000 2.081 74 L HA -0.145 4.195 4.340 0.000 0.000 0.212 74 L C 2.614 179.450 176.870 -0.057 0.000 1.080 74 L CA 2.296 57.057 54.840 -0.133 0.000 0.754 74 L CB -0.603 41.410 42.059 -0.077 0.000 0.893 74 L HN 0.372 nan 8.230 nan 0.000 0.433 75 A N -1.020 121.756 122.820 -0.073 0.000 1.930 75 A HA 0.076 4.396 4.320 0.000 0.000 0.215 75 A C 2.410 180.007 177.584 0.022 0.000 1.176 75 A CA 1.267 53.302 52.037 -0.004 0.000 0.632 75 A CB -0.966 18.035 19.000 0.001 0.000 0.819 75 A HN 0.515 nan 8.150 nan 0.000 0.445 76 A N -0.192 122.637 122.820 0.016 0.000 1.930 76 A HA 0.027 4.347 4.320 0.000 0.000 0.217 76 A C 2.107 179.736 177.584 0.075 0.000 1.175 76 A CA 1.346 53.449 52.037 0.110 0.000 0.627 76 A CB -0.511 18.691 19.000 0.337 0.000 0.815 76 A HN 0.458 nan 8.150 nan 0.000 0.443 77 L N -0.941 120.290 121.223 0.014 0.000 2.109 77 L HA -0.124 4.216 4.340 0.000 0.000 0.207 77 L C 2.455 179.307 176.870 -0.031 0.000 1.086 77 L CA 1.182 56.015 54.840 -0.012 0.000 0.760 77 L CB -0.540 41.491 42.059 -0.047 0.000 0.910 77 L HN 0.450 nan 8.230 nan 0.000 0.437 78 E N -0.177 120.057 120.200 0.056 0.000 2.150 78 E HA -0.236 4.114 4.350 0.000 0.000 0.193 78 E C 1.613 178.257 176.600 0.073 0.000 0.985 78 E CA 0.924 57.414 56.400 0.149 0.000 0.814 78 E CB 0.023 29.864 29.700 0.235 0.000 0.752 78 E HN 0.400 nan 8.360 nan 0.000 0.466 79 D N -0.135 120.294 120.400 0.048 0.000 2.162 79 D HA -0.070 4.570 4.640 0.000 0.000 0.203 79 D C 1.651 177.957 176.300 0.011 0.000 0.967 79 D CA 0.967 54.989 54.000 0.037 0.000 0.840 79 D CB 0.295 41.122 40.800 0.045 0.000 0.972 79 D HN 0.051 nan 8.370 nan 0.000 0.482 80 T N 0.607 115.159 114.554 -0.005 0.000 2.857 80 T HA -0.114 4.236 4.350 0.000 0.000 0.266 80 T C 1.822 176.479 174.700 -0.072 0.000 1.048 80 T CA 0.659 62.743 62.100 -0.027 0.000 1.139 80 T CB -0.047 68.809 68.868 -0.020 0.000 0.874 80 T HN 0.041 nan 8.240 nan 0.000 0.455 81 M N 2.373 121.896 119.600 -0.129 0.000 2.073 81 M HA -0.126 4.354 4.480 0.000 0.000 0.258 81 M C 2.409 178.645 176.300 -0.107 0.000 1.070 81 M CA 1.893 57.063 55.300 -0.216 0.000 1.103 81 M CB -0.599 31.737 32.600 -0.440 0.000 1.321 81 M HN 0.325 nan 8.290 nan 0.000 0.405 82 S N -1.686 113.990 115.700 -0.040 0.000 2.425 82 S HA -0.033 4.437 4.470 0.000 0.000 0.225 82 S C 1.964 176.559 174.600 -0.008 0.000 1.024 82 S CA 0.881 59.079 58.200 -0.004 0.000 0.951 82 S CB -0.387 62.831 63.200 0.029 0.000 0.796 82 S HN 0.383 nan 8.310 nan 0.000 0.498 83 K N 1.614 122.008 120.400 -0.010 0.000 2.147 83 K HA 0.016 4.336 4.320 0.000 0.000 0.205 83 K C 1.583 178.174 176.600 -0.014 0.000 1.049 83 K CA 1.348 57.631 56.287 -0.007 0.000 0.936 83 K CB -0.146 32.352 32.500 -0.003 0.000 0.722 83 K HN 0.272 nan 8.250 nan 0.000 0.446 84 E N -0.954 119.229 120.200 -0.028 0.000 2.474 84 E HA 0.132 4.482 4.350 0.000 0.000 0.195 84 E C 0.691 177.272 176.600 -0.031 0.000 1.039 84 E CA 0.633 57.014 56.400 -0.032 0.000 0.881 84 E CB 0.451 30.123 29.700 -0.046 0.000 0.970 84 E HN 0.449 nan 8.360 nan 0.000 0.486 85 G N 1.761 110.545 108.800 -0.027 0.000 2.179 85 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 85 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 85 G C 0.992 175.874 174.900 -0.030 0.000 1.010 85 G CA 0.781 45.869 45.100 -0.019 0.000 0.736 85 G HN 0.344 nan 8.290 nan 0.000 0.513 86 L N -0.699 120.490 121.223 -0.056 0.000 2.044 86 L HA 0.405 4.745 4.340 0.000 0.000 0.205 86 L C 1.762 178.595 176.870 -0.063 0.000 1.075 86 L CA 1.554 56.348 54.840 -0.078 0.000 0.747 86 L CB -0.371 41.609 42.059 -0.132 0.000 0.903 86 L HN 0.756 nan 8.230 nan 0.000 0.435 87 G N -0.976 107.789 108.800 -0.058 0.000 2.320 87 G HA2 0.423 4.383 3.960 0.000 0.000 0.296 87 G HA3 0.423 4.383 3.960 0.000 0.000 0.296 87 G C -1.971 172.994 174.900 0.109 0.000 1.306 87 G CA -0.191 44.920 45.100 0.018 0.000 0.836 87 G HN 0.033 nan 8.290 nan 0.000 0.517 88 E N 0.000 120.346 120.200 0.243 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.618 56.400 0.364 0.000 0.976 88 E CB 0.000 29.813 29.700 0.189 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440