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 2hn7_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.124 176.117 0.011 0.000 1.063 1 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 1 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 2 Q N 5.526 125.372 119.800 0.076 0.000 2.342 2 Q HA 0.737 5.079 4.340 0.004 0.000 0.267 2 Q C -1.251 174.859 176.000 0.183 0.000 1.038 2 Q CA -1.038 54.872 55.803 0.179 0.000 0.832 2 Q CB 2.674 31.509 28.738 0.161 0.000 1.323 2 Q HN 0.457 nan 8.270 nan 0.000 0.448 3 R N 0.552 121.216 120.500 0.274 0.000 2.621 3 R HA 0.422 4.764 4.340 0.004 0.000 0.284 3 R C -0.978 175.452 176.300 0.217 0.000 0.998 3 R CA -0.574 55.651 56.100 0.208 0.000 0.895 3 R CB 2.048 32.454 30.300 0.177 0.000 1.195 3 R HN 0.511 nan 8.270 nan 0.000 0.450 4 T N 3.678 118.320 114.554 0.146 0.000 2.907 4 T HA 0.223 4.575 4.350 0.004 0.000 0.298 4 T C -2.146 172.579 174.700 0.042 0.000 1.017 4 T CA -1.392 60.765 62.100 0.095 0.000 1.118 4 T CB 0.683 69.604 68.868 0.087 0.000 0.948 4 T HN 0.301 nan 8.240 nan 0.000 0.531 5 P HA 0.207 nan 4.420 nan 0.000 0.268 5 P C -0.471 176.834 177.300 0.007 0.000 1.205 5 P CA -0.367 62.715 63.100 -0.030 0.000 0.771 5 P CB 0.622 32.162 31.700 -0.267 0.000 0.858 6 K N 2.574 123.000 120.400 0.044 0.000 2.118 6 K HA 0.578 4.901 4.320 0.004 0.000 0.267 6 K C -0.042 176.566 176.600 0.014 0.000 0.991 6 K CA -0.567 55.740 56.287 0.032 0.000 0.916 6 K CB 0.826 33.353 32.500 0.045 0.000 1.041 6 K HN 0.426 nan 8.250 nan 0.000 0.455 7 I N 2.164 122.757 120.570 0.038 0.000 2.533 7 I HA 0.213 4.385 4.170 0.004 0.000 0.290 7 I C -0.698 175.503 176.117 0.141 0.000 1.056 7 I CA -0.747 60.592 61.300 0.064 0.000 1.057 7 I CB 2.040 40.060 38.000 0.034 0.000 1.240 7 I HN 0.408 nan 8.210 nan 0.000 0.423 8 Q N 4.931 124.881 119.800 0.249 0.000 2.356 8 Q HA 0.666 5.008 4.340 0.004 0.000 0.270 8 Q C -1.390 174.881 176.000 0.452 0.000 1.058 8 Q CA -0.885 55.125 55.803 0.346 0.000 0.802 8 Q CB 3.648 32.607 28.738 0.368 0.000 1.303 8 Q HN 0.398 nan 8.270 nan 0.000 0.444 9 V N 3.632 123.798 119.914 0.419 0.000 2.448 9 V HA 0.624 4.746 4.120 0.004 0.000 0.295 9 V C -1.039 175.375 176.094 0.533 0.000 1.025 9 V CA -0.657 61.839 62.300 0.328 0.000 0.859 9 V CB 0.459 32.433 31.823 0.251 0.000 0.988 9 V HN 0.779 nan 8.190 nan 0.000 0.431 10 Y N 1.769 122.194 120.300 0.209 0.000 2.741 10 Y HA 0.756 5.309 4.550 0.005 0.000 0.339 10 Y C -0.364 175.571 175.900 0.058 0.000 1.226 10 Y CA -1.112 57.165 58.100 0.295 0.000 1.072 10 Y CB 1.068 39.662 38.460 0.224 0.000 1.331 10 Y HN 0.539 nan 8.280 nan 0.000 0.453 11 S N 0.869 116.751 115.700 0.304 0.000 2.608 11 S HA 0.438 4.910 4.470 0.004 0.000 0.291 11 S C 0.681 175.381 174.600 0.167 0.000 1.146 11 S CA -0.553 57.721 58.200 0.123 0.000 1.043 11 S CB 2.158 65.552 63.200 0.322 0.000 1.037 11 S HN 1.021 nan 8.310 nan 0.000 0.520 12 R N 0.574 121.092 120.500 0.031 0.000 2.075 12 R HA -0.038 4.304 4.340 0.004 0.000 0.232 12 R C 0.082 176.193 176.300 -0.315 0.000 1.126 12 R CA 1.169 57.169 56.100 -0.167 0.000 0.963 12 R CB -0.132 29.988 30.300 -0.300 0.000 0.858 12 R HN 0.772 nan 8.270 nan 0.000 0.435 13 H N -0.546 118.620 119.070 0.160 0.000 2.670 13 H HA 0.343 4.902 4.556 0.005 0.000 0.361 13 H C -2.354 173.068 175.328 0.156 0.000 1.169 13 H CA -2.857 53.269 56.048 0.129 0.000 1.198 13 H CB 1.259 31.082 29.762 0.102 0.000 1.700 13 H HN -0.003 nan 8.280 nan 0.000 0.542 14 P HA -0.000 nan 4.420 nan 0.000 0.262 14 P C -0.646 176.779 177.300 0.208 0.000 1.182 14 P CA 0.165 63.385 63.100 0.201 0.000 0.761 14 P CB 0.259 32.043 31.700 0.140 0.000 0.795 15 A N 4.003 126.973 122.820 0.249 0.000 2.409 15 A HA 0.296 4.618 4.320 0.004 0.000 0.267 15 A C 0.062 177.738 177.584 0.153 0.000 1.127 15 A CA -0.069 52.129 52.037 0.268 0.000 0.795 15 A CB -0.023 19.290 19.000 0.520 0.000 1.061 15 A HN 0.542 nan 8.150 nan 0.000 0.502 16 E N 2.414 122.666 120.200 0.087 0.000 2.275 16 E HA 0.198 4.550 4.350 0.004 0.000 0.270 16 E C -1.074 175.537 176.600 0.018 0.000 0.882 16 E CA -1.126 55.303 56.400 0.048 0.000 0.758 16 E CB 1.386 31.103 29.700 0.028 0.000 1.195 16 E HN 0.687 nan 8.360 nan 0.000 0.419 17 N N 1.092 119.809 118.700 0.029 0.000 2.412 17 N HA 0.050 4.793 4.740 0.004 0.000 0.254 17 N C 1.083 176.586 175.510 -0.013 0.000 1.232 17 N CA 1.531 54.589 53.050 0.014 0.000 0.880 17 N CB 0.927 39.433 38.487 0.031 0.000 1.076 17 N HN 0.929 nan 8.380 nan 0.000 0.458 18 G N 1.174 109.954 108.800 -0.034 0.000 2.205 18 G HA2 -0.300 3.662 3.960 0.004 0.000 0.261 18 G HA3 -0.300 3.662 3.960 0.004 0.000 0.261 18 G C -0.076 174.788 174.900 -0.061 0.000 0.980 18 G CA 0.175 45.251 45.100 -0.040 0.000 0.632 18 G HN 0.553 nan 8.290 nan 0.000 0.533 19 K N 1.083 121.435 120.400 -0.079 0.000 2.235 19 K HA 0.551 4.873 4.320 0.004 0.000 0.266 19 K C 0.360 176.876 176.600 -0.140 0.000 0.980 19 K CA -0.208 56.029 56.287 -0.084 0.000 0.849 19 K CB 1.789 34.256 32.500 -0.055 0.000 1.098 19 K HN 0.138 nan 8.250 nan 0.000 0.445 20 S N 2.565 118.190 115.700 -0.125 0.000 2.558 20 S HA -0.009 4.464 4.470 0.004 0.000 0.291 20 S C -0.082 174.454 174.600 -0.107 0.000 1.306 20 S CA 0.210 58.322 58.200 -0.148 0.000 1.056 20 S CB 0.085 63.230 63.200 -0.092 0.000 0.836 20 S HN 0.706 nan 8.310 nan 0.000 0.504 21 N N 1.442 120.069 118.700 -0.123 0.000 3.308 21 N HA 0.441 5.183 4.740 0.004 0.000 0.276 21 N C -2.127 173.491 175.510 0.180 0.000 1.533 21 N CA -0.541 52.571 53.050 0.104 0.000 0.878 21 N CB 0.628 39.109 38.487 -0.010 0.000 1.566 21 N HN 0.519 nan 8.380 nan 0.000 0.546 22 F N 0.821 120.921 119.950 0.249 0.000 2.540 22 F HA 0.515 5.045 4.527 0.004 0.000 0.317 22 F C -0.130 175.610 175.800 -0.100 0.000 1.104 22 F CA -0.815 57.258 58.000 0.122 0.000 0.913 22 F CB 1.697 40.707 39.000 0.017 0.000 1.170 22 F HN 0.243 nan 8.300 nan 0.000 0.450 23 L N 5.023 126.008 121.223 -0.395 0.000 2.275 23 L HA 0.504 4.846 4.340 0.004 0.000 0.288 23 L C -0.929 175.690 176.870 -0.418 0.000 1.046 23 L CA -0.177 54.116 54.840 -0.912 0.000 0.805 23 L CB 0.320 41.396 42.059 -1.638 0.000 1.193 23 L HN 0.449 nan 8.230 nan 0.000 0.426 24 N N 3.616 122.023 118.700 -0.488 0.000 2.361 24 N HA 0.420 5.163 4.740 0.004 0.000 0.302 24 N C -1.432 173.867 175.510 -0.351 0.000 1.074 24 N CA -0.331 52.468 53.050 -0.419 0.000 0.850 24 N CB 1.879 39.855 38.487 -0.853 0.000 1.228 24 N HN 0.621 nan 8.380 nan 0.000 0.491 25 c N 3.620 122.186 118.600 -0.057 0.000 2.356 25 c HA 0.404 4.976 4.570 0.004 0.000 0.324 25 c C -1.038 173.219 174.090 0.278 0.000 1.167 25 c CA -0.772 55.605 56.329 0.080 0.000 1.420 25 c CB -1.355 41.179 42.510 0.040 0.000 2.036 25 c HN 0.668 nan 8.230 nan 0.000 0.435 26 Y N 5.357 125.795 120.300 0.229 0.000 2.404 26 Y HA 0.604 5.155 4.550 0.001 0.000 0.344 26 Y C -0.367 175.691 175.900 0.263 0.000 0.970 26 Y CA -0.287 57.998 58.100 0.309 0.000 1.180 26 Y CB 1.078 39.786 38.460 0.412 0.000 1.138 26 Y HN 0.528 nan 8.280 nan 0.000 0.510 27 V N 7.352 127.229 119.914 -0.061 0.000 2.417 27 V HA 0.788 4.910 4.120 0.004 0.000 0.291 27 V C -0.931 175.157 176.094 -0.010 0.000 1.024 27 V CA 0.162 62.424 62.300 -0.064 0.000 0.861 27 V CB 1.363 33.145 31.823 -0.069 0.000 0.985 27 V HN 0.955 nan 8.190 nan 0.000 0.436 28 S N 3.680 119.396 115.700 0.026 0.000 2.671 28 S HA 0.793 5.266 4.470 0.004 0.000 0.277 28 S C 0.539 175.268 174.600 0.215 0.000 1.165 28 S CA -0.074 58.187 58.200 0.101 0.000 0.822 28 S CB 1.449 64.514 63.200 -0.225 0.000 1.150 28 S HN 2.351 nan 8.310 nan 0.000 0.479 29 G N 0.319 109.190 108.800 0.117 0.000 2.179 29 G HA2 -0.192 3.771 3.960 0.004 0.000 0.257 29 G HA3 -0.192 3.771 3.960 0.004 0.000 0.257 29 G C -0.237 174.743 174.900 0.134 0.000 1.010 29 G CA 0.776 45.931 45.100 0.091 0.000 0.736 29 G HN 1.606 nan 8.290 nan 0.000 0.513 30 F N -1.265 118.730 119.950 0.075 0.000 2.497 30 F HA 0.920 5.449 4.527 0.002 0.000 0.331 30 F C 0.040 176.001 175.800 0.270 0.000 1.060 30 F CA -2.141 55.876 58.000 0.029 0.000 0.989 30 F CB 1.498 40.331 39.000 -0.278 0.000 1.245 30 F HN 0.176 nan 8.300 nan 0.000 0.486 31 H N 1.129 120.431 119.070 0.386 0.000 3.129 31 H HA 0.327 4.885 4.556 0.004 0.000 0.342 31 H C -3.066 172.566 175.328 0.507 0.000 1.092 31 H CA -1.465 54.846 56.048 0.440 0.000 1.310 31 H CB 3.122 33.003 29.762 0.199 0.000 1.932 31 H HN 0.491 nan 8.280 nan 0.000 0.507 32 P HA 0.070 nan 4.420 nan 0.000 0.297 32 P C 0.591 178.048 177.300 0.263 0.000 1.303 32 P CA -0.150 63.108 63.100 0.263 0.000 0.753 32 P CB 0.945 32.749 31.700 0.174 0.000 1.281 33 S N -2.727 112.852 115.700 -0.200 0.000 2.470 33 S HA -0.030 4.443 4.470 0.004 0.000 0.225 33 S C 0.681 175.285 174.600 0.006 0.000 1.006 33 S CA 0.233 58.186 58.200 -0.413 0.000 0.934 33 S CB -0.988 61.486 63.200 -1.211 0.000 0.778 33 S HN 0.430 nan 8.310 nan 0.000 0.517 34 D N 1.328 121.726 120.400 -0.003 0.000 2.472 34 D HA 0.372 5.015 4.640 0.004 0.000 0.248 34 D C -0.556 175.785 176.300 0.068 0.000 1.174 34 D CA 0.399 54.398 54.000 -0.001 0.000 0.883 34 D CB 0.091 40.867 40.800 -0.041 0.000 1.149 34 D HN 0.450 nan 8.370 nan 0.000 0.488 35 I N 2.061 122.632 120.570 0.003 0.000 2.918 35 I HA 0.288 4.461 4.170 0.004 0.000 0.301 35 I C -1.481 174.567 176.117 -0.115 0.000 1.312 35 I CA -0.804 60.459 61.300 -0.063 0.000 1.007 35 I CB 1.994 39.819 38.000 -0.291 0.000 1.281 35 I HN 0.294 nan 8.210 nan 0.000 0.440 36 E N 5.349 125.459 120.200 -0.150 0.000 2.165 36 E HA 0.615 4.968 4.350 0.004 0.000 0.266 36 E C -1.900 174.529 176.600 -0.285 0.000 0.889 36 E CA -0.611 55.689 56.400 -0.167 0.000 0.756 36 E CB 1.836 31.472 29.700 -0.108 0.000 1.131 36 E HN 0.392 nan 8.360 nan 0.000 0.411 37 V N 4.656 124.305 119.914 -0.442 0.000 2.531 37 V HA 0.371 4.493 4.120 0.004 0.000 0.301 37 V C -0.689 175.142 176.094 -0.439 0.000 1.034 37 V CA -0.953 60.972 62.300 -0.625 0.000 0.865 37 V CB 1.888 32.900 31.823 -1.350 0.000 0.995 37 V HN 0.691 nan 8.190 nan 0.000 0.424 38 D N 3.971 124.218 120.400 -0.256 0.000 2.350 38 D HA 0.590 5.232 4.640 0.004 0.000 0.245 38 D C -0.637 175.603 176.300 -0.100 0.000 1.036 38 D CA -0.335 53.584 54.000 -0.135 0.000 0.848 38 D CB 2.914 43.663 40.800 -0.085 0.000 1.307 38 D HN 0.308 nan 8.370 nan 0.000 0.469 39 L N 1.755 122.947 121.223 -0.052 0.000 2.289 39 L HA 0.469 4.811 4.340 0.004 0.000 0.285 39 L C -0.179 176.692 176.870 0.001 0.000 1.049 39 L CA -0.678 54.145 54.840 -0.028 0.000 0.804 39 L CB 0.969 43.007 42.059 -0.036 0.000 1.195 39 L HN 0.122 nan 8.230 nan 0.000 0.428 40 L N 3.631 124.868 121.223 0.023 0.000 2.346 40 L HA 0.542 4.884 4.340 0.004 0.000 0.274 40 L C -0.289 176.592 176.870 0.019 0.000 1.007 40 L CA -0.683 54.167 54.840 0.016 0.000 0.818 40 L CB 2.104 44.162 42.059 -0.000 0.000 1.284 40 L HN 0.530 nan 8.230 nan 0.000 0.424 41 K N 3.280 123.651 120.400 -0.048 0.000 2.425 41 K HA 0.263 4.586 4.320 0.004 0.000 0.259 41 K C -0.373 176.115 176.600 -0.187 0.000 0.978 41 K CA -0.461 55.689 56.287 -0.228 0.000 0.883 41 K CB 0.618 33.044 32.500 -0.123 0.000 1.110 41 K HN 0.637 nan 8.250 nan 0.000 0.436 42 N N 3.279 121.844 118.700 -0.224 0.000 2.721 42 N HA -0.223 4.520 4.740 0.004 0.000 0.249 42 N C 0.546 176.015 175.510 -0.068 0.000 1.072 42 N CA 1.550 54.526 53.050 -0.122 0.000 0.710 42 N CB -1.226 37.194 38.487 -0.112 0.000 0.993 42 N HN 1.114 nan 8.380 nan 0.000 0.547 43 G N -1.333 107.434 108.800 -0.055 0.000 2.176 43 G HA2 -0.309 3.653 3.960 0.004 0.000 0.253 43 G HA3 -0.309 3.653 3.960 0.004 0.000 0.253 43 G C -0.299 174.585 174.900 -0.027 0.000 0.979 43 G CA 0.563 45.645 45.100 -0.031 0.000 0.641 43 G HN 0.488 nan 8.290 nan 0.000 0.530 44 E N 0.517 120.698 120.200 -0.032 0.000 2.175 44 E HA 0.386 4.738 4.350 0.004 0.000 0.278 44 E C 0.463 177.054 176.600 -0.014 0.000 0.969 44 E CA -0.930 55.457 56.400 -0.021 0.000 0.796 44 E CB 1.629 31.317 29.700 -0.020 0.000 1.104 44 E HN 0.418 nan 8.360 nan 0.000 0.395 45 R N 2.845 123.339 120.500 -0.011 0.000 2.538 45 R HA 0.045 4.387 4.340 0.004 0.000 0.282 45 R C -0.035 176.267 176.300 0.003 0.000 1.009 45 R CA 0.083 56.179 56.100 -0.007 0.000 1.063 45 R CB 0.173 30.466 30.300 -0.010 0.000 0.945 45 R HN 0.475 nan 8.270 nan 0.000 0.414 46 I N 4.778 125.355 120.570 0.011 0.000 2.416 46 I HA -0.004 4.168 4.170 0.004 0.000 0.288 46 I C 1.254 177.378 176.117 0.012 0.000 1.051 46 I CA -0.161 61.151 61.300 0.020 0.000 1.375 46 I CB 1.544 39.564 38.000 0.033 0.000 1.407 46 I HN 0.698 nan 8.210 nan 0.000 0.516 47 E N 4.491 124.698 120.200 0.011 0.000 2.158 47 E HA -0.031 4.321 4.350 0.004 0.000 0.191 47 E C 0.306 176.908 176.600 0.004 0.000 0.982 47 E CA 0.834 57.238 56.400 0.007 0.000 0.823 47 E CB 0.142 29.846 29.700 0.006 0.000 0.766 47 E HN 0.471 nan 8.360 nan 0.000 0.468 48 K N 1.515 121.916 120.400 0.002 0.000 2.250 48 K HA 0.291 4.614 4.320 0.004 0.000 0.280 48 K C -1.127 175.461 176.600 -0.020 0.000 1.098 48 K CA -0.147 56.136 56.287 -0.007 0.000 0.916 48 K CB 1.037 33.535 32.500 -0.002 0.000 1.209 48 K HN -0.196 nan 8.250 nan 0.000 0.461 49 V N 3.395 123.289 119.914 -0.033 0.000 2.623 49 V HA 0.246 4.368 4.120 0.004 0.000 0.304 49 V C -0.515 175.492 176.094 -0.144 0.000 1.054 49 V CA -0.937 61.327 62.300 -0.061 0.000 0.882 49 V CB 1.940 33.780 31.823 0.028 0.000 1.002 49 V HN 0.690 nan 8.190 nan 0.000 0.424 50 E N 2.598 122.547 120.200 -0.418 0.000 2.264 50 E HA 0.784 5.137 4.350 0.004 0.000 0.260 50 E C -1.258 174.876 176.600 -0.778 0.000 0.961 50 E CA -0.844 55.192 56.400 -0.606 0.000 0.834 50 E CB 2.245 31.530 29.700 -0.692 0.000 1.230 50 E HN 0.970 nan 8.360 nan 0.000 0.412 51 H N -2.467 116.253 119.070 -0.583 0.000 3.016 51 H HA 0.442 5.001 4.556 0.004 0.000 0.362 51 H C -0.820 174.419 175.328 -0.148 0.000 1.233 51 H CA -1.113 54.605 56.048 -0.550 0.000 1.124 51 H CB 0.781 29.813 29.762 -1.217 0.000 1.850 51 H HN 0.422 nan 8.280 nan 0.000 0.549 52 S N 0.646 116.444 115.700 0.164 0.000 2.589 52 S HA 0.085 4.557 4.470 0.004 0.000 0.265 52 S C -0.278 174.425 174.600 0.172 0.000 1.342 52 S CA -0.643 57.657 58.200 0.166 0.000 1.005 52 S CB 0.333 63.659 63.200 0.211 0.000 0.909 52 S HN 0.663 nan 8.310 nan 0.000 0.555 53 D N 1.051 121.505 120.400 0.091 0.000 2.390 53 D HA 0.169 4.811 4.640 0.004 0.000 0.249 53 D C 0.150 176.482 176.300 0.053 0.000 1.144 53 D CA -0.299 53.745 54.000 0.074 0.000 0.880 53 D CB 0.519 41.337 40.800 0.031 0.000 1.182 53 D HN 0.515 nan 8.370 nan 0.000 0.451 54 L N 2.514 123.770 121.223 0.054 0.000 2.601 54 L HA -0.030 4.313 4.340 0.004 0.000 0.277 54 L C -0.178 176.679 176.870 -0.022 0.000 1.219 54 L CA 0.970 55.818 54.840 0.012 0.000 0.915 54 L CB -0.076 41.982 42.059 -0.001 0.000 1.160 54 L HN 0.306 nan 8.230 nan 0.000 0.494 55 S N 4.066 119.652 115.700 -0.190 0.000 2.806 55 S HA 0.872 5.344 4.470 0.004 0.000 0.306 55 S C -0.926 173.490 174.600 -0.308 0.000 1.167 55 S CA -0.508 57.492 58.200 -0.333 0.000 0.847 55 S CB 1.671 64.558 63.200 -0.520 0.000 1.216 55 S HN 0.562 nan 8.310 nan 0.000 0.532 56 F N -1.492 118.315 119.950 -0.237 0.000 2.686 56 F HA 0.862 5.389 4.527 0.000 0.000 0.311 56 F C -0.446 175.406 175.800 0.087 0.000 1.128 56 F CA -0.999 56.926 58.000 -0.124 0.000 0.946 56 F CB 0.677 39.525 39.000 -0.254 0.000 1.336 56 F HN 0.458 nan 8.300 nan 0.000 0.457 57 S N 0.404 116.299 115.700 0.324 0.000 2.713 57 S HA 0.281 4.753 4.470 0.004 0.000 0.277 57 S C 1.035 175.634 174.600 -0.002 0.000 1.168 57 S CA -0.625 57.667 58.200 0.154 0.000 0.994 57 S CB 1.418 64.684 63.200 0.110 0.000 1.054 57 S HN 0.842 nan 8.310 nan 0.000 0.555 58 K N 0.988 121.315 120.400 -0.121 0.000 2.103 58 K HA -0.187 4.135 4.320 0.004 0.000 0.207 58 K C 0.842 177.139 176.600 -0.506 0.000 1.048 58 K CA 1.933 58.046 56.287 -0.290 0.000 0.930 58 K CB -0.313 32.073 32.500 -0.190 0.000 0.716 58 K HN 0.686 nan 8.250 nan 0.000 0.444 59 D N -1.685 118.536 120.400 -0.298 0.000 2.324 59 D HA -0.122 4.520 4.640 0.004 0.000 0.235 59 D C -0.216 175.988 176.300 -0.161 0.000 1.095 59 D CA 0.139 53.989 54.000 -0.250 0.000 0.871 59 D CB -0.608 40.148 40.800 -0.072 0.000 0.906 59 D HN 0.531 nan 8.370 nan 0.000 0.522 60 W N -0.040 121.225 121.300 -0.058 0.000 1.828 60 W HA -0.293 4.370 4.660 0.004 0.000 0.253 60 W C 0.382 176.676 176.519 -0.375 0.000 1.019 60 W CA 0.434 57.619 57.345 -0.266 0.000 0.447 60 W CB -2.499 26.760 29.460 -0.335 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.753 116.427 115.700 -0.043 0.000 2.580 61 S HA 0.581 5.053 4.470 0.004 0.000 0.274 61 S C -0.173 174.260 174.600 -0.279 0.000 1.329 61 S CA -0.608 57.506 58.200 -0.144 0.000 1.036 61 S CB 0.811 64.004 63.200 -0.013 0.000 0.919 61 S HN 0.068 nan 8.310 nan 0.000 0.515 62 F N 1.728 121.465 119.950 -0.354 0.000 2.370 62 F HA 0.562 5.093 4.527 0.008 0.000 0.324 62 F C 0.230 175.731 175.800 -0.498 0.000 1.116 62 F CA -0.628 57.042 58.000 -0.550 0.000 1.123 62 F CB 0.756 39.155 39.000 -1.002 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.393 119.922 120.300 0.026 0.000 2.544 63 Y HA 0.826 5.378 4.550 0.004 0.000 0.342 63 Y C -2.052 174.021 175.900 0.289 0.000 1.062 63 Y CA -1.828 56.361 58.100 0.148 0.000 1.023 63 Y CB 1.089 39.617 38.460 0.113 0.000 1.308 63 Y HN 0.462 nan 8.280 nan 0.000 0.457 64 L N 3.798 125.323 121.223 0.503 0.000 2.434 64 L HA 0.553 4.895 4.340 0.004 0.000 0.260 64 L C -1.619 175.568 176.870 0.529 0.000 0.983 64 L CA -1.108 53.990 54.840 0.431 0.000 0.820 64 L CB 2.563 44.849 42.059 0.379 0.000 1.361 64 L HN 0.734 nan 8.230 nan 0.000 0.410 65 L N 2.244 123.748 121.223 0.469 0.000 2.305 65 L HA 0.513 4.855 4.340 0.004 0.000 0.284 65 L C -1.339 175.754 176.870 0.371 0.000 1.013 65 L CA 0.089 55.223 54.840 0.490 0.000 0.819 65 L CB 0.913 43.216 42.059 0.407 0.000 1.227 65 L HN 0.287 nan 8.230 nan 0.000 0.417 66 Y N 5.360 125.828 120.300 0.281 0.000 2.361 66 Y HA 0.619 5.171 4.550 0.002 0.000 0.332 66 Y C -0.663 175.339 175.900 0.171 0.000 1.101 66 Y CA -0.163 58.032 58.100 0.159 0.000 1.137 66 Y CB 1.511 40.002 38.460 0.052 0.000 1.207 66 Y HN 0.613 nan 8.280 nan 0.000 0.463 67 Y N -0.809 119.577 120.300 0.143 0.000 2.624 67 Y HA 0.736 5.288 4.550 0.003 0.000 0.334 67 Y C -1.063 174.910 175.900 0.121 0.000 1.155 67 Y CA -1.197 56.952 58.100 0.082 0.000 1.046 67 Y CB 1.770 40.275 38.460 0.074 0.000 1.316 67 Y HN 0.501 nan 8.280 nan 0.000 0.457 68 T N 0.734 115.427 114.554 0.231 0.000 2.932 68 T HA 0.286 4.638 4.350 0.004 0.000 0.318 68 T C -1.646 172.964 174.700 -0.149 0.000 1.265 68 T CA -0.637 61.506 62.100 0.071 0.000 1.036 68 T CB 1.768 70.605 68.868 -0.051 0.000 1.209 68 T HN 0.843 nan 8.240 nan 0.000 0.484 69 E N 2.360 122.301 120.200 -0.432 0.000 2.360 69 E HA 0.557 4.909 4.350 0.004 0.000 0.269 69 E C -0.692 175.766 176.600 -0.237 0.000 1.022 69 E CA -0.285 55.625 56.400 -0.817 0.000 0.887 69 E CB 0.477 29.726 29.700 -0.750 0.000 0.990 69 E HN 0.485 nan 8.360 nan 0.000 0.426 70 F N -0.420 119.252 119.950 -0.464 0.000 2.662 70 F HA 0.531 5.061 4.527 0.004 0.000 0.312 70 F C -1.081 174.557 175.800 -0.270 0.000 1.113 70 F CA -1.043 56.747 58.000 -0.350 0.000 0.951 70 F CB 1.752 40.425 39.000 -0.546 0.000 1.344 70 F HN 0.051 nan 8.300 nan 0.000 0.462 71 T N 3.425 117.743 114.554 -0.393 0.000 2.893 71 T HA 0.381 4.733 4.350 0.004 0.000 0.324 71 T C -2.724 171.705 174.700 -0.453 0.000 1.082 71 T CA -1.291 60.547 62.100 -0.436 0.000 0.983 71 T CB 0.949 69.712 68.868 -0.175 0.000 1.005 71 T HN 0.321 nan 8.240 nan 0.000 0.475 72 P HA 0.274 nan 4.420 nan 0.000 0.269 72 P C -0.089 177.223 177.300 0.020 0.000 1.209 72 P CA -0.189 62.778 63.100 -0.223 0.000 0.776 72 P CB 0.507 32.161 31.700 -0.076 0.000 0.876 73 T N -2.466 112.194 114.554 0.176 0.000 2.887 73 T HA 0.331 4.683 4.350 0.004 0.000 0.292 73 T C 0.871 175.659 174.700 0.146 0.000 1.087 73 T CA -0.530 61.647 62.100 0.128 0.000 1.009 73 T CB 1.696 70.631 68.868 0.111 0.000 1.203 73 T HN 0.177 nan 8.240 nan 0.000 0.518 74 E N 0.510 120.765 120.200 0.092 0.000 2.150 74 E HA -0.073 4.279 4.350 0.004 0.000 0.193 74 E C 1.906 178.553 176.600 0.080 0.000 0.985 74 E CA 1.540 57.986 56.400 0.077 0.000 0.814 74 E CB -0.035 29.692 29.700 0.046 0.000 0.752 74 E HN 0.739 nan 8.360 nan 0.000 0.466 75 K N -0.678 119.769 120.400 0.077 0.000 2.276 75 K HA 0.068 4.390 4.320 0.004 0.000 0.198 75 K C -0.133 176.502 176.600 0.059 0.000 1.052 75 K CA 0.153 56.474 56.287 0.056 0.000 0.984 75 K CB 0.154 32.675 32.500 0.036 0.000 0.836 75 K HN -0.108 nan 8.250 nan 0.000 0.490 76 D N 2.852 123.304 120.400 0.088 0.000 2.424 76 D HA 0.078 4.720 4.640 0.004 0.000 0.244 76 D C -0.380 175.941 176.300 0.036 0.000 1.134 76 D CA 0.479 54.489 54.000 0.017 0.000 0.881 76 D CB 1.031 41.862 40.800 0.051 0.000 1.191 76 D HN 0.185 nan 8.370 nan 0.000 0.445 77 E N 1.875 122.000 120.200 -0.125 0.000 2.179 77 E HA 0.313 4.666 4.350 0.004 0.000 0.275 77 E C -0.675 175.814 176.600 -0.184 0.000 0.945 77 E CA -0.595 55.800 56.400 -0.009 0.000 0.792 77 E CB 1.454 31.159 29.700 0.008 0.000 1.125 77 E HN 0.350 nan 8.360 nan 0.000 0.397 78 Y N 0.119 120.583 120.300 0.274 0.000 2.524 78 Y HA 0.673 5.225 4.550 0.003 0.000 0.344 78 Y C 0.225 176.224 175.900 0.166 0.000 1.012 78 Y CA -0.708 57.498 58.100 0.177 0.000 1.068 78 Y CB 2.279 40.800 38.460 0.102 0.000 1.249 78 Y HN 0.627 nan 8.280 nan 0.000 0.468 79 A N 0.391 123.338 122.820 0.212 0.000 2.599 79 A HA 0.661 4.983 4.320 0.004 0.000 0.290 79 A C -1.911 175.713 177.584 0.065 0.000 1.101 79 A CA -0.741 51.381 52.037 0.142 0.000 0.674 79 A CB 1.044 20.100 19.000 0.093 0.000 1.277 79 A HN 0.823 nan 8.150 nan 0.000 0.419 80 c N 0.565 119.191 118.600 0.043 0.000 2.417 80 c HA 0.857 5.429 4.570 0.004 0.000 0.324 80 c C -0.008 174.065 174.090 -0.029 0.000 1.240 80 c CA -0.461 55.860 56.329 -0.012 0.000 1.632 80 c CB 0.598 43.100 42.510 -0.013 0.000 2.241 80 c HN 0.887 nan 8.230 nan 0.000 0.499 81 R N 4.799 125.259 120.500 -0.067 0.000 2.360 81 R HA 0.726 5.068 4.340 0.004 0.000 0.318 81 R C -1.781 174.446 176.300 -0.121 0.000 0.950 81 R CA -0.309 55.748 56.100 -0.071 0.000 0.837 81 R CB 1.249 31.515 30.300 -0.056 0.000 1.165 81 R HN 0.650 nan 8.270 nan 0.000 0.458 82 V N 4.305 124.152 119.914 -0.112 0.000 2.495 82 V HA 0.417 4.540 4.120 0.004 0.000 0.298 82 V C -0.458 175.575 176.094 -0.101 0.000 1.031 82 V CA -0.934 61.276 62.300 -0.151 0.000 0.871 82 V CB 1.732 33.453 31.823 -0.169 0.000 0.988 82 V HN 0.724 nan 8.190 nan 0.000 0.432 83 N N 2.177 120.816 118.700 -0.103 0.000 2.240 83 N HA 0.549 5.292 4.740 0.004 0.000 0.302 83 N C -1.305 174.203 175.510 -0.004 0.000 1.106 83 N CA -0.442 52.579 53.050 -0.048 0.000 0.778 83 N CB 1.818 40.275 38.487 -0.050 0.000 1.431 83 N HN 0.921 nan 8.380 nan 0.000 0.479 84 H N 1.276 120.288 119.070 -0.097 0.000 3.042 84 H HA 0.151 4.710 4.556 0.005 0.000 0.346 84 H C -0.013 175.297 175.328 -0.030 0.000 1.294 84 H CA -0.474 55.525 56.048 -0.081 0.000 1.141 84 H CB 1.657 31.357 29.762 -0.104 0.000 1.872 84 H HN 0.270 nan 8.280 nan 0.000 0.541 85 V N 2.956 122.524 119.914 -0.577 0.000 2.568 85 V HA -0.212 3.910 4.120 0.004 0.000 0.253 85 V C 2.056 178.090 176.094 -0.099 0.000 1.072 85 V CA 3.053 65.180 62.300 -0.288 0.000 1.084 85 V CB -0.613 31.032 31.823 -0.298 0.000 0.676 85 V HN 0.891 nan 8.190 nan 0.000 0.469 86 T N -2.120 112.455 114.554 0.035 0.000 3.113 86 T HA 0.185 4.537 4.350 0.004 0.000 0.256 86 T C 0.481 175.248 174.700 0.110 0.000 1.131 86 T CA 0.169 62.359 62.100 0.151 0.000 1.074 86 T CB -0.406 68.648 68.868 0.309 0.000 0.944 86 T HN 0.375 nan 8.240 nan 0.000 0.516 87 L N 1.240 122.516 121.223 0.087 0.000 2.307 87 L HA 0.446 4.788 4.340 0.004 0.000 0.284 87 L C 1.316 178.199 176.870 0.022 0.000 1.023 87 L CA -0.772 54.099 54.840 0.052 0.000 0.810 87 L CB 1.810 43.897 42.059 0.046 0.000 1.231 87 L HN -0.026 nan 8.230 nan 0.000 0.423 88 S N 1.233 116.943 115.700 0.017 0.000 2.368 88 S HA -0.128 4.344 4.470 0.004 0.000 0.225 88 S C 0.397 174.998 174.600 0.001 0.000 1.030 88 S CA 1.148 59.353 58.200 0.007 0.000 0.999 88 S CB -0.123 63.083 63.200 0.008 0.000 0.844 88 S HN 0.769 nan 8.310 nan 0.000 0.459 89 Q N -0.261 119.540 119.800 0.001 0.000 2.495 89 Q HA 0.568 4.911 4.340 0.004 0.000 0.287 89 Q C -3.407 172.588 176.000 -0.007 0.000 1.078 89 Q CA -2.637 53.163 55.803 -0.005 0.000 0.793 89 Q CB 0.740 29.476 28.738 -0.003 0.000 1.459 89 Q HN -0.122 nan 8.270 nan 0.000 0.422 90 P HA 0.048 nan 4.420 nan 0.000 0.266 90 P C -1.231 176.059 177.300 -0.017 0.000 1.195 90 P CA -0.133 62.954 63.100 -0.023 0.000 0.768 90 P CB 0.454 32.136 31.700 -0.030 0.000 0.838 91 K N 3.220 123.606 120.400 -0.023 0.000 2.211 91 K HA 0.469 4.791 4.320 0.004 0.000 0.275 91 K C -0.777 175.812 176.600 -0.017 0.000 1.024 91 K CA -0.230 56.048 56.287 -0.015 0.000 0.887 91 K CB 0.168 32.659 32.500 -0.015 0.000 1.084 91 K HN 0.366 nan 8.250 nan 0.000 0.463 92 I N 4.632 125.201 120.570 -0.003 0.000 2.406 92 I HA 0.316 4.488 4.170 0.004 0.000 0.290 92 I C -0.921 175.211 176.117 0.024 0.000 0.999 92 I CA -1.251 60.052 61.300 0.005 0.000 1.124 92 I CB 1.956 39.960 38.000 0.007 0.000 1.289 92 I HN 0.240 nan 8.210 nan 0.000 0.441 93 V N 6.345 126.283 119.914 0.039 0.000 2.444 93 V HA 0.324 4.446 4.120 0.004 0.000 0.294 93 V C 0.007 176.162 176.094 0.103 0.000 1.022 93 V CA -0.970 61.371 62.300 0.068 0.000 0.850 93 V CB 1.675 33.546 31.823 0.079 0.000 0.992 93 V HN 0.641 nan 8.190 nan 0.000 0.426 94 K N 3.039 123.505 120.400 0.110 0.000 2.270 94 K HA 0.188 4.511 4.320 0.004 0.000 0.276 94 K C -0.547 176.192 176.600 0.232 0.000 1.023 94 K CA -0.434 55.944 56.287 0.152 0.000 0.955 94 K CB 1.088 33.649 32.500 0.102 0.000 0.975 94 K HN 0.674 nan 8.250 nan 0.000 0.471 95 W N 4.286 125.645 121.300 0.098 0.000 2.368 95 W HA 0.024 4.685 4.660 0.002 0.000 0.316 95 W C -0.496 176.098 176.519 0.125 0.000 1.375 95 W CA -0.133 57.282 57.345 0.117 0.000 1.261 95 W CB 0.273 29.816 29.460 0.139 0.000 1.298 95 W HN 0.423 nan 8.180 nan 0.000 0.539 96 D N 6.143 126.358 120.400 -0.309 0.000 2.440 96 D HA 0.149 4.791 4.640 0.004 0.000 0.239 96 D C 1.316 177.222 176.300 -0.658 0.000 1.084 96 D CA -0.526 53.203 54.000 -0.451 0.000 0.843 96 D CB 1.091 41.799 40.800 -0.154 0.000 1.097 96 D HN 0.667 nan 8.370 nan 0.000 0.531 97 R N 2.161 122.114 120.500 -0.912 0.000 2.341 97 R HA -0.034 4.309 4.340 0.004 0.000 0.213 97 R C -0.127 176.078 176.300 -0.158 0.000 1.082 97 R CA 0.534 56.308 56.100 -0.543 0.000 1.017 97 R CB 0.112 30.142 30.300 -0.450 0.000 0.860 97 R HN 0.161 nan 8.270 nan 0.000 0.473 98 D N 0.109 120.419 120.400 -0.149 0.000 2.340 98 D HA 0.124 4.766 4.640 0.004 0.000 0.220 98 D C 0.397 176.688 176.300 -0.014 0.000 1.039 98 D CA 0.682 54.648 54.000 -0.056 0.000 0.866 98 D CB 0.316 41.083 40.800 -0.056 0.000 0.913 98 D HN 0.206 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.604 119.600 0.007 0.000 2.572 99 M HA 0.000 4.482 4.480 0.004 0.000 0.227 99 M CA 0.000 55.326 55.300 0.043 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411