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 1wr5_1_A DATA FIRST_RESID 0 DATA SEQUENCE AAPKAPADGL KMDKTKQPVV FNHSTHKAVK CGDCHHPVNG KKDYQKCATA DATA SEQUENCE GCHDNMDKKD KSAKGYYHAM HDKGTKFKSC VGCHLETAGA DAAKKKELTG DATA SEQUENCE CKGSKCHS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.535 177.584 -0.081 0.000 1.274 0 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 0 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 1 A N 0.648 123.423 122.820 -0.076 0.000 2.425 1 A HA 0.617 4.937 4.320 -0.000 0.000 0.242 1 A C -2.130 175.350 177.584 -0.174 0.000 1.077 1 A CA -0.626 51.346 52.037 -0.108 0.000 0.781 1 A CB -1.019 17.942 19.000 -0.064 0.000 1.020 1 A HN 0.567 nan 8.150 nan 0.000 0.494 2 P HA 0.265 nan 4.420 nan 0.000 0.269 2 P C -0.636 176.506 177.300 -0.262 0.000 1.209 2 P CA 0.105 62.965 63.100 -0.399 0.000 0.776 2 P CB 0.411 31.583 31.700 -0.881 0.000 0.876 3 K N 0.811 121.086 120.400 -0.210 0.000 2.203 3 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 3 K C -0.350 176.155 176.600 -0.158 0.000 0.944 3 K CA -0.981 55.224 56.287 -0.136 0.000 0.829 3 K CB 1.941 34.381 32.500 -0.099 0.000 1.125 3 K HN 0.470 nan 8.250 nan 0.000 0.430 4 A N 3.605 126.349 122.820 -0.128 0.000 2.488 4 A HA 0.224 4.543 4.320 -0.000 0.000 0.249 4 A C -1.831 175.594 177.584 -0.265 0.000 1.083 4 A CA -0.831 51.053 52.037 -0.255 0.000 0.768 4 A CB -0.668 18.262 19.000 -0.118 0.000 1.017 4 A HN 0.472 nan 8.150 nan 0.000 0.496 5 P HA 0.423 nan 4.420 nan 0.000 0.275 5 P C 0.097 177.355 177.300 -0.070 0.000 1.266 5 P CA -0.161 62.838 63.100 -0.168 0.000 0.793 5 P CB 0.561 32.199 31.700 -0.104 0.000 1.074 6 A N 0.642 123.461 122.820 -0.001 0.000 2.386 6 A HA 0.161 4.480 4.320 -0.000 0.000 0.246 6 A C 0.306 177.946 177.584 0.092 0.000 1.089 6 A CA -0.166 51.893 52.037 0.036 0.000 0.790 6 A CB -0.588 18.428 19.000 0.026 0.000 1.042 6 A HN 0.523 nan 8.150 nan 0.000 0.497 7 D N -0.719 119.729 120.400 0.079 0.000 2.354 7 D HA 0.403 5.042 4.640 -0.000 0.000 0.238 7 D C 1.264 177.609 176.300 0.075 0.000 1.250 7 D CA 1.691 55.738 54.000 0.078 0.000 0.911 7 D CB 0.345 41.164 40.800 0.032 0.000 1.163 7 D HN 1.215 nan 8.370 nan 0.000 0.456 8 G N -0.015 108.826 108.800 0.068 0.000 2.132 8 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 8 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 8 G C 0.209 175.166 174.900 0.095 0.000 0.989 8 G CA -0.040 45.100 45.100 0.066 0.000 0.676 8 G HN 0.471 nan 8.290 nan 0.000 0.522 9 L N 0.792 122.102 121.223 0.146 0.000 2.418 9 L HA 0.453 4.793 4.340 -0.000 0.000 0.274 9 L C 0.819 177.779 176.870 0.150 0.000 1.135 9 L CA -0.376 54.563 54.840 0.166 0.000 0.870 9 L CB 0.444 42.658 42.059 0.258 0.000 1.154 9 L HN 0.192 nan 8.230 nan 0.000 0.462 10 K N 6.374 126.841 120.400 0.112 0.000 2.248 10 K HA 0.331 4.651 4.320 -0.000 0.000 0.281 10 K C -0.693 175.969 176.600 0.104 0.000 1.054 10 K CA -0.473 55.875 56.287 0.101 0.000 0.903 10 K CB 0.796 33.344 32.500 0.080 0.000 1.077 10 K HN 0.626 nan 8.250 nan 0.000 0.474 11 M N 4.921 124.589 119.600 0.114 0.000 2.108 11 M HA 0.087 4.567 4.480 -0.000 0.000 0.347 11 M C -0.582 175.801 176.300 0.138 0.000 1.326 11 M CA -0.176 55.200 55.300 0.127 0.000 1.126 11 M CB 0.631 33.311 32.600 0.134 0.000 1.606 11 M HN 0.528 nan 8.290 nan 0.000 0.462 12 D N 1.299 121.767 120.400 0.113 0.000 2.908 12 D HA 0.105 4.745 4.640 -0.000 0.000 0.361 12 D C 0.428 176.774 176.300 0.077 0.000 1.416 12 D CA -0.393 53.669 54.000 0.104 0.000 0.796 12 D CB 0.145 40.992 40.800 0.078 0.000 1.185 12 D HN 0.231 nan 8.370 nan 0.000 0.451 13 K N 0.175 120.621 120.400 0.076 0.000 2.288 13 K HA 0.023 4.343 4.320 -0.000 0.000 0.201 13 K C 1.005 177.647 176.600 0.069 0.000 1.048 13 K CA 0.916 57.199 56.287 -0.008 0.000 0.956 13 K CB 0.226 32.569 32.500 -0.263 0.000 0.746 13 K HN 0.588 nan 8.250 nan 0.000 0.461 14 T N -2.739 111.909 114.554 0.157 0.000 2.807 14 T HA 0.373 4.723 4.350 -0.000 0.000 0.277 14 T C 0.758 175.533 174.700 0.124 0.000 1.006 14 T CA -0.785 61.411 62.100 0.160 0.000 1.006 14 T CB 1.436 70.448 68.868 0.241 0.000 1.274 14 T HN -0.346 nan 8.240 nan 0.000 0.569 15 K N 0.073 120.536 120.400 0.104 0.000 2.365 15 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 15 K C 0.851 177.504 176.600 0.087 0.000 1.042 15 K CA 0.721 57.055 56.287 0.078 0.000 0.987 15 K CB 0.007 32.538 32.500 0.052 0.000 0.779 15 K HN 0.475 nan 8.250 nan 0.000 0.484 16 Q N 1.531 121.402 119.800 0.119 0.000 3.008 16 Q HA 0.208 4.548 4.340 -0.000 0.000 0.307 16 Q C -2.295 173.855 176.000 0.250 0.000 1.273 16 Q CA -1.658 54.244 55.803 0.165 0.000 1.091 16 Q CB 0.482 29.276 28.738 0.093 0.000 1.393 16 Q HN 0.175 nan 8.270 nan 0.000 0.521 17 P HA 0.165 nan 4.420 nan 0.000 0.272 17 P C -0.253 177.136 177.300 0.148 0.000 1.223 17 P CA -0.202 62.998 63.100 0.166 0.000 0.784 17 P CB 1.350 33.122 31.700 0.121 0.000 0.923 18 V N 1.990 121.966 119.914 0.104 0.000 2.709 18 V HA 0.216 4.336 4.120 -0.000 0.000 0.308 18 V C 0.152 176.286 176.094 0.066 0.000 1.062 18 V CA -0.883 61.440 62.300 0.037 0.000 0.901 18 V CB 2.393 34.182 31.823 -0.056 0.000 1.003 18 V HN 0.253 nan 8.190 nan 0.000 0.425 19 V N 4.607 124.556 119.914 0.058 0.000 2.432 19 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 19 V C -0.534 175.623 176.094 0.105 0.000 1.043 19 V CA -0.244 62.105 62.300 0.082 0.000 0.925 19 V CB 1.220 33.074 31.823 0.052 0.000 0.985 19 V HN 0.688 nan 8.190 nan 0.000 0.466 20 F N 5.604 125.554 119.950 0.000 0.000 2.444 20 F HA 0.554 5.080 4.527 -0.001 0.000 0.342 20 F C 0.175 175.988 175.800 0.022 0.000 1.121 20 F CA -0.568 57.412 58.000 -0.034 0.000 0.997 20 F CB 1.193 40.127 39.000 -0.109 0.000 1.130 20 F HN 0.446 nan 8.300 nan 0.000 0.454 21 N N 5.305 123.549 118.700 -0.760 0.000 2.443 21 N HA 0.124 4.864 4.740 -0.000 0.000 0.269 21 N C 0.214 175.389 175.510 -0.558 0.000 0.985 21 N CA -0.402 52.403 53.050 -0.409 0.000 0.921 21 N CB 1.130 39.501 38.487 -0.193 0.000 1.195 21 N HN 0.777 nan 8.380 nan 0.000 0.492 22 H N 0.476 119.428 119.070 -0.196 0.000 2.456 22 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 22 H C 1.968 177.318 175.328 0.037 0.000 1.079 22 H CA 1.879 57.945 56.048 0.030 0.000 1.322 22 H CB 0.384 30.255 29.762 0.182 0.000 1.388 22 H HN 0.575 nan 8.280 nan 0.000 0.538 23 S N -0.333 115.417 115.700 0.084 0.000 2.442 23 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 23 S C 1.867 176.451 174.600 -0.027 0.000 1.007 23 S CA 1.292 59.515 58.200 0.038 0.000 0.965 23 S CB -0.509 62.698 63.200 0.012 0.000 0.773 23 S HN 0.560 nan 8.310 nan 0.000 0.504 24 T N -2.482 112.011 114.554 -0.102 0.000 3.122 24 T HA 0.301 4.651 4.350 -0.000 0.000 0.250 24 T C 0.388 174.832 174.700 -0.427 0.000 1.067 24 T CA -0.074 61.873 62.100 -0.255 0.000 0.966 24 T CB -0.413 68.255 68.868 -0.333 0.000 1.002 24 T HN 0.606 nan 8.240 nan 0.000 0.542 25 H N -0.013 119.017 119.070 -0.066 0.000 2.567 25 H HA 0.423 4.979 4.556 -0.001 0.000 0.267 25 H C 1.426 176.790 175.328 0.060 0.000 1.148 25 H CA -0.435 55.616 56.048 0.006 0.000 1.031 25 H CB 0.517 30.302 29.762 0.040 0.000 1.691 25 H HN 0.224 nan 8.280 nan 0.000 0.588 26 K N 0.512 120.976 120.400 0.107 0.000 2.442 26 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 26 K C 1.739 178.386 176.600 0.079 0.000 1.042 26 K CA 0.762 57.112 56.287 0.104 0.000 0.958 26 K CB 0.296 32.837 32.500 0.069 0.000 0.766 26 K HN 0.241 nan 8.250 nan 0.000 0.474 27 A N 0.995 123.848 122.820 0.056 0.000 2.235 27 A HA 0.056 4.375 4.320 -0.000 0.000 0.208 27 A C 0.613 178.239 177.584 0.070 0.000 1.172 27 A CA 0.253 52.317 52.037 0.045 0.000 0.786 27 A CB 0.257 19.265 19.000 0.014 0.000 0.804 27 A HN -0.003 nan 8.150 nan 0.000 0.479 28 V N 1.618 121.597 119.914 0.108 0.000 2.417 28 V HA 0.186 4.306 4.120 -0.000 0.000 0.291 28 V C -0.178 175.987 176.094 0.119 0.000 1.024 28 V CA -1.069 61.301 62.300 0.117 0.000 0.861 28 V CB 1.521 33.437 31.823 0.156 0.000 0.985 28 V HN 0.466 nan 8.190 nan 0.000 0.436 29 K N 2.568 123.027 120.400 0.098 0.000 2.355 29 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 29 K C 1.005 177.676 176.600 0.118 0.000 1.003 29 K CA -0.490 55.860 56.287 0.105 0.000 0.957 29 K CB 0.236 32.788 32.500 0.088 0.000 0.939 29 K HN 0.703 nan 8.250 nan 0.000 0.482 30 C N 1.727 121.125 119.300 0.164 0.000 2.385 30 C HA -0.136 4.324 4.460 -0.000 0.000 0.275 30 C C 2.507 177.556 174.990 0.097 0.000 1.207 30 C CA 1.329 60.484 59.018 0.228 0.000 1.760 30 C CB -1.447 26.498 27.740 0.342 0.000 2.051 30 C HN 1.087 nan 8.230 nan 0.000 0.467 31 G N -0.303 108.531 108.800 0.055 0.000 2.776 31 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.209 31 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.209 31 G C 0.961 175.836 174.900 -0.040 0.000 1.145 31 G CA 0.532 45.616 45.100 -0.027 0.000 0.791 31 G HN 0.511 nan 8.290 nan 0.000 0.530 32 D N -0.750 119.646 120.400 -0.007 0.000 2.355 32 D HA 0.064 4.703 4.640 -0.000 0.000 0.218 32 D C 1.817 178.064 176.300 -0.088 0.000 1.004 32 D CA 0.246 54.256 54.000 0.017 0.000 0.880 32 D CB 0.389 41.224 40.800 0.058 0.000 0.911 32 D HN 0.333 nan 8.370 nan 0.000 0.528 33 C N -0.872 118.298 119.300 -0.217 0.000 2.403 33 C HA 0.104 4.564 4.460 -0.000 0.000 0.380 33 C C 1.019 175.682 174.990 -0.544 0.000 1.490 33 C CA -0.285 58.493 59.018 -0.399 0.000 2.457 33 C CB -0.343 27.059 27.740 -0.563 0.000 2.341 33 C HN 0.304 nan 8.230 nan 0.000 0.626 34 H N 2.687 121.544 119.070 -0.356 0.000 2.970 34 H HA 0.169 4.724 4.556 -0.000 0.000 0.226 34 H C 0.155 175.121 175.328 -0.605 0.000 1.909 34 H CA 0.309 55.995 56.048 -0.604 0.000 1.388 34 H CB -0.976 28.193 29.762 -0.988 0.000 1.773 34 H HN 0.730 nan 8.280 nan 0.000 0.559 35 H N -0.448 118.335 119.070 -0.478 0.000 2.546 35 H HA 0.343 4.899 4.556 -0.000 0.000 0.365 35 H C -2.730 172.367 175.328 -0.385 0.000 1.220 35 H CA -2.773 52.910 56.048 -0.608 0.000 1.386 35 H CB -0.037 28.847 29.762 -1.463 0.000 1.510 35 H HN 0.091 nan 8.280 nan 0.000 0.591 36 P HA 0.065 nan 4.420 nan 0.000 0.268 36 P C -0.873 176.515 177.300 0.147 0.000 1.204 36 P CA -0.062 63.067 63.100 0.048 0.000 0.768 36 P CB 0.697 32.479 31.700 0.136 0.000 0.842 37 V N 4.227 124.171 119.914 0.050 0.000 2.525 37 V HA 0.271 4.391 4.120 -0.000 0.000 0.299 37 V C 0.184 176.309 176.094 0.052 0.000 1.034 37 V CA -0.697 61.646 62.300 0.071 0.000 0.863 37 V CB 1.193 33.014 31.823 -0.003 0.000 0.999 37 V HN 0.640 nan 8.190 nan 0.000 0.423 38 N N 3.844 122.585 118.700 0.068 0.000 2.721 38 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 38 N C 1.230 176.769 175.510 0.049 0.000 1.072 38 N CA 1.475 54.555 53.050 0.050 0.000 0.710 38 N CB -0.918 37.589 38.487 0.033 0.000 0.993 38 N HN 1.606 nan 8.380 nan 0.000 0.547 39 G N -1.256 107.583 108.800 0.065 0.000 2.184 39 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 39 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 39 G C -0.030 174.901 174.900 0.051 0.000 0.975 39 G CA 1.039 46.177 45.100 0.062 0.000 0.642 39 G HN 0.532 nan 8.290 nan 0.000 0.536 40 K N 0.718 121.141 120.400 0.037 0.000 2.323 40 K HA 0.467 4.787 4.320 -0.000 0.000 0.259 40 K C 0.154 176.753 176.600 -0.002 0.000 0.947 40 K CA -0.829 55.474 56.287 0.028 0.000 0.819 40 K CB 1.683 34.199 32.500 0.027 0.000 1.109 40 K HN 0.152 nan 8.250 nan 0.000 0.429 41 K N 1.909 122.309 120.400 -0.001 0.000 2.489 41 K HA -0.041 4.279 4.320 -0.000 0.000 0.278 41 K C -0.376 176.148 176.600 -0.126 0.000 1.000 41 K CA 0.437 56.661 56.287 -0.104 0.000 1.012 41 K CB 0.348 32.796 32.500 -0.087 0.000 0.903 41 K HN 0.526 nan 8.250 nan 0.000 0.485 42 D N 2.450 122.674 120.400 -0.293 0.000 2.344 42 D HA 0.111 4.750 4.640 -0.000 0.000 0.239 42 D C -0.585 175.555 176.300 -0.266 0.000 1.064 42 D CA -0.429 53.451 54.000 -0.200 0.000 0.829 42 D CB 0.727 41.396 40.800 -0.218 0.000 1.129 42 D HN 0.450 nan 8.370 nan 0.000 0.506 43 Y N 1.546 121.785 120.300 -0.103 0.000 2.524 43 Y HA 0.141 4.691 4.550 -0.000 0.000 0.266 43 Y C 1.123 176.969 175.900 -0.090 0.000 1.180 43 Y CA -0.327 57.672 58.100 -0.168 0.000 1.244 43 Y CB 0.522 38.813 38.460 -0.282 0.000 1.125 43 Y HN 0.218 nan 8.280 nan 0.000 0.524 44 Q N 0.721 120.548 119.800 0.045 0.000 2.443 44 Q HA 0.130 4.470 4.340 -0.000 0.000 0.232 44 Q C -0.051 175.976 176.000 0.046 0.000 1.026 44 Q CA -0.428 55.393 55.803 0.030 0.000 0.924 44 Q CB 0.723 29.461 28.738 0.000 0.000 1.256 44 Q HN 0.199 nan 8.270 nan 0.000 0.519 45 K N 0.256 120.679 120.400 0.038 0.000 2.485 45 K HA -0.063 4.257 4.320 -0.000 0.000 0.277 45 K C 0.654 177.281 176.600 0.046 0.000 0.990 45 K CA -0.406 55.907 56.287 0.043 0.000 0.994 45 K CB 0.322 32.835 32.500 0.022 0.000 0.906 45 K HN 0.676 nan 8.250 nan 0.000 0.488 46 C N 1.868 121.215 119.300 0.078 0.000 2.411 46 C HA -0.142 4.318 4.460 -0.000 0.000 0.279 46 C C 2.042 177.155 174.990 0.206 0.000 1.288 46 C CA 1.078 60.197 59.018 0.168 0.000 1.764 46 C CB -0.969 26.884 27.740 0.188 0.000 1.974 46 C HN 0.884 nan 8.230 nan 0.000 0.498 47 A N -0.437 122.418 122.820 0.058 0.000 2.423 47 A HA 0.244 4.564 4.320 -0.000 0.000 0.246 47 A C 0.795 178.341 177.584 -0.063 0.000 1.278 47 A CA 0.097 52.090 52.037 -0.073 0.000 0.903 47 A CB -0.466 18.283 19.000 -0.419 0.000 0.997 47 A HN 0.478 nan 8.150 nan 0.000 0.510 48 T N 2.159 116.695 114.554 -0.029 0.000 2.939 48 T HA 0.266 4.616 4.350 -0.000 0.000 0.312 48 T C 0.856 175.533 174.700 -0.038 0.000 1.064 48 T CA 0.653 62.733 62.100 -0.032 0.000 1.136 48 T CB 0.307 69.160 68.868 -0.025 0.000 1.035 48 T HN 0.689 nan 8.240 nan 0.000 0.538 49 A N 2.485 125.285 122.820 -0.034 0.000 2.565 49 A HA 0.463 4.782 4.320 -0.000 0.000 0.237 49 A C 1.708 179.272 177.584 -0.033 0.000 1.053 49 A CA 0.252 52.271 52.037 -0.029 0.000 0.755 49 A CB -0.827 18.160 19.000 -0.022 0.000 0.980 49 A HN 1.758 nan 8.150 nan 0.000 0.506 50 G N 0.466 109.246 108.800 -0.033 0.000 2.205 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 50 G C 0.673 175.529 174.900 -0.074 0.000 0.980 50 G CA 0.641 45.718 45.100 -0.039 0.000 0.632 50 G HN 1.070 nan 8.290 nan 0.000 0.533 51 C N -0.795 118.443 119.300 -0.103 0.000 2.381 51 C HA 0.578 5.038 4.460 -0.000 0.000 0.079 51 C C 1.089 175.899 174.990 -0.300 0.000 2.547 51 C CA -0.268 58.609 59.018 -0.236 0.000 1.903 51 C CB -0.300 27.336 27.740 -0.174 0.000 2.820 51 C HN 0.467 nan 8.230 nan 0.000 0.319 52 H N 2.145 121.272 119.070 0.096 0.000 2.799 52 H HA 0.132 4.688 4.556 -0.000 0.000 0.225 52 H C -0.179 175.212 175.328 0.105 0.000 1.904 52 H CA 0.306 56.450 56.048 0.159 0.000 1.344 52 H CB -0.646 29.275 29.762 0.264 0.000 1.744 52 H HN 0.654 nan 8.280 nan 0.000 0.542 53 D N -0.943 119.515 120.400 0.096 0.000 2.369 53 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 53 D C 0.382 176.715 176.300 0.054 0.000 1.077 53 D CA -0.306 53.711 54.000 0.027 0.000 0.842 53 D CB 0.132 40.926 40.800 -0.009 0.000 0.947 53 D HN 0.044 nan 8.370 nan 0.000 0.509 54 N N 1.162 119.932 118.700 0.118 0.000 2.408 54 N HA 0.052 4.792 4.740 -0.000 0.000 0.257 54 N C 0.512 176.115 175.510 0.154 0.000 1.064 54 N CA -0.174 52.943 53.050 0.112 0.000 0.952 54 N CB 0.775 39.328 38.487 0.110 0.000 1.093 54 N HN -0.071 nan 8.380 nan 0.000 0.490 55 M N 0.772 120.436 119.600 0.107 0.000 2.568 55 M HA 0.048 4.528 4.480 -0.000 0.000 0.226 55 M C 0.015 176.379 176.300 0.106 0.000 1.148 55 M CA 0.002 55.378 55.300 0.126 0.000 1.007 55 M CB -1.059 31.585 32.600 0.072 0.000 1.651 55 M HN 0.411 nan 8.290 nan 0.000 0.488 56 D N 2.328 122.780 120.400 0.086 0.000 2.344 56 D HA 0.032 4.672 4.640 -0.000 0.000 0.253 56 D C 1.135 177.464 176.300 0.049 0.000 1.255 56 D CA 0.169 54.196 54.000 0.046 0.000 0.894 56 D CB 0.823 41.641 40.800 0.030 0.000 1.067 56 D HN 0.372 nan 8.370 nan 0.000 0.492 57 K N 2.982 123.371 120.400 -0.019 0.000 2.504 57 K HA -0.052 4.268 4.320 -0.000 0.000 0.195 57 K C 0.756 177.241 176.600 -0.191 0.000 1.036 57 K CA 0.495 56.704 56.287 -0.131 0.000 0.984 57 K CB 0.239 32.476 32.500 -0.437 0.000 0.788 57 K HN 0.068 nan 8.250 nan 0.000 0.488 58 K N 1.147 121.485 120.400 -0.104 0.000 2.400 58 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 58 K C -0.066 176.522 176.600 -0.019 0.000 1.033 58 K CA 0.237 56.478 56.287 -0.076 0.000 1.021 58 K CB -0.258 32.199 32.500 -0.072 0.000 0.808 58 K HN 0.235 nan 8.250 nan 0.000 0.505 59 D N 1.542 121.950 120.400 0.014 0.000 2.389 59 D HA 0.017 4.656 4.640 -0.000 0.000 0.247 59 D C 0.483 176.769 176.300 -0.023 0.000 1.128 59 D CA 0.271 54.276 54.000 0.009 0.000 0.884 59 D CB 0.795 41.621 40.800 0.042 0.000 1.194 59 D HN -0.266 nan 8.370 nan 0.000 0.441 60 K N 1.471 121.784 120.400 -0.146 0.000 2.374 60 K HA 0.099 4.418 4.320 -0.000 0.000 0.202 60 K C 0.446 176.703 176.600 -0.572 0.000 1.040 60 K CA -0.184 55.837 56.287 -0.445 0.000 1.085 60 K CB -0.073 32.268 32.500 -0.264 0.000 0.873 60 K HN 0.473 nan 8.250 nan 0.000 0.539 61 S N -0.115 115.445 115.700 -0.233 0.000 2.608 61 S HA 0.345 4.815 4.470 -0.000 0.000 0.261 61 S C 1.508 176.118 174.600 0.017 0.000 1.314 61 S CA 0.080 58.218 58.200 -0.103 0.000 0.992 61 S CB 1.471 64.662 63.200 -0.015 0.000 0.935 61 S HN 0.149 nan 8.310 nan 0.000 0.564 62 A N 1.169 124.066 122.820 0.128 0.000 1.972 62 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 62 A C 2.078 179.895 177.584 0.389 0.000 1.169 62 A CA 1.413 53.630 52.037 0.300 0.000 0.635 62 A CB -0.799 18.340 19.000 0.232 0.000 0.810 62 A HN 0.900 nan 8.150 nan 0.000 0.446 63 K N -0.123 120.416 120.400 0.231 0.000 2.442 63 K HA -0.005 4.315 4.320 -0.000 0.000 0.198 63 K C 0.942 177.728 176.600 0.310 0.000 1.042 63 K CA 0.311 56.727 56.287 0.216 0.000 0.958 63 K CB -0.250 32.309 32.500 0.100 0.000 0.766 63 K HN 0.422 nan 8.250 nan 0.000 0.474 64 G N 0.471 109.458 108.800 0.312 0.000 2.356 64 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.273 64 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.273 64 G C 0.127 175.264 174.900 0.395 0.000 1.213 64 G CA -0.282 45.004 45.100 0.310 0.000 0.955 64 G HN 0.233 nan 8.290 nan 0.000 0.454 65 Y N 3.375 123.814 120.300 0.233 0.000 2.145 65 Y HA -0.277 4.272 4.550 -0.001 0.000 0.286 65 Y C 2.376 178.388 175.900 0.187 0.000 1.145 65 Y CA 1.840 60.050 58.100 0.183 0.000 1.148 65 Y CB -0.104 38.456 38.460 0.166 0.000 0.981 65 Y HN 0.673 nan 8.280 nan 0.000 0.507 66 Y N 0.196 120.571 120.300 0.125 0.000 2.128 66 Y HA -0.373 4.177 4.550 -0.000 0.000 0.284 66 Y C 2.738 178.723 175.900 0.142 0.000 1.154 66 Y CA 2.377 60.528 58.100 0.084 0.000 1.149 66 Y CB -0.943 37.547 38.460 0.050 0.000 0.976 66 Y HN 0.428 nan 8.280 nan 0.000 0.505 67 H N -0.098 119.095 119.070 0.204 0.000 2.352 67 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 67 H C 2.049 177.347 175.328 -0.050 0.000 1.097 67 H CA 2.023 58.135 56.048 0.107 0.000 1.311 67 H CB -0.533 29.306 29.762 0.128 0.000 1.377 67 H HN 0.350 nan 8.280 nan 0.000 0.504 68 A N 0.335 122.985 122.820 -0.284 0.000 2.066 68 A HA -0.037 4.282 4.320 -0.000 0.000 0.218 68 A C 2.006 179.301 177.584 -0.481 0.000 1.157 68 A CA 1.438 53.192 52.037 -0.471 0.000 0.670 68 A CB -0.261 18.406 19.000 -0.555 0.000 0.804 68 A HN 0.476 nan 8.150 nan 0.000 0.453 69 M N -1.786 117.513 119.600 -0.503 0.000 2.501 69 M HA 0.134 4.613 4.480 -0.000 0.000 0.261 69 M C 1.059 176.901 176.300 -0.764 0.000 1.129 69 M CA 1.146 56.051 55.300 -0.658 0.000 1.126 69 M CB -0.874 31.235 32.600 -0.820 0.000 1.359 69 M HN 0.579 nan 8.290 nan 0.000 0.471 70 H N -1.149 117.623 119.070 -0.496 0.000 3.205 70 H HA 0.238 4.794 4.556 -0.000 0.000 0.252 70 H C -0.169 175.010 175.328 -0.250 0.000 1.015 70 H CA -0.290 55.510 56.048 -0.413 0.000 1.192 70 H CB 0.675 30.047 29.762 -0.649 0.000 1.474 70 H HN 0.108 nan 8.280 nan 0.000 0.484 71 D N 1.052 121.366 120.400 -0.142 0.000 2.294 71 D HA 0.226 4.865 4.640 -0.000 0.000 0.250 71 D C 0.101 176.347 176.300 -0.089 0.000 1.058 71 D CA -0.263 53.701 54.000 -0.060 0.000 0.950 71 D CB 1.444 42.251 40.800 0.012 0.000 1.158 71 D HN 0.106 nan 8.370 nan 0.000 0.453 72 K N -0.587 119.798 120.400 -0.025 0.000 2.098 72 K HA 0.513 4.832 4.320 -0.000 0.000 0.244 72 K C 0.842 177.432 176.600 -0.016 0.000 1.014 72 K CA -0.516 55.754 56.287 -0.028 0.000 0.917 72 K CB 0.780 33.276 32.500 -0.006 0.000 1.072 72 K HN 0.539 nan 8.250 nan 0.000 0.477 73 G N 0.841 109.626 108.800 -0.025 0.000 2.160 73 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 73 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 73 G C 0.070 174.954 174.900 -0.025 0.000 1.008 73 G CA 0.644 45.733 45.100 -0.018 0.000 0.724 73 G HN 0.648 nan 8.290 nan 0.000 0.514 74 T N -2.817 111.699 114.554 -0.064 0.000 2.934 74 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 74 T C 1.225 175.832 174.700 -0.155 0.000 1.005 74 T CA 0.095 62.142 62.100 -0.088 0.000 1.041 74 T CB 2.313 71.085 68.868 -0.159 0.000 1.042 74 T HN 0.181 nan 8.240 nan 0.000 0.505 75 K N -0.102 120.162 120.400 -0.227 0.000 2.097 75 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 75 K C -0.432 175.695 176.600 -0.789 0.000 1.049 75 K CA 0.953 56.952 56.287 -0.480 0.000 0.933 75 K CB -0.060 32.112 32.500 -0.545 0.000 0.717 75 K HN 0.602 nan 8.250 nan 0.000 0.442 76 F N 1.358 121.208 119.950 -0.165 0.000 2.492 76 F HA 0.319 4.845 4.527 -0.001 0.000 0.327 76 F C 0.128 175.834 175.800 -0.157 0.000 1.079 76 F CA -1.261 56.637 58.000 -0.169 0.000 0.967 76 F CB 1.088 39.944 39.000 -0.239 0.000 1.169 76 F HN -0.349 nan 8.300 nan 0.000 0.472 77 K N 1.441 121.864 120.400 0.038 0.000 2.489 77 K HA 0.143 4.463 4.320 -0.000 0.000 0.278 77 K C 0.246 176.787 176.600 -0.099 0.000 1.000 77 K CA -0.052 56.212 56.287 -0.039 0.000 1.012 77 K CB 0.658 33.145 32.500 -0.021 0.000 0.903 77 K HN 0.812 nan 8.250 nan 0.000 0.485 78 S N 0.567 116.170 115.700 -0.161 0.000 2.669 78 S HA 0.098 4.568 4.470 -0.000 0.000 0.270 78 S C 1.525 175.960 174.600 -0.276 0.000 1.225 78 S CA -0.800 57.248 58.200 -0.254 0.000 0.991 78 S CB 0.784 63.798 63.200 -0.309 0.000 0.987 78 S HN 0.638 nan 8.310 nan 0.000 0.552 79 C N 0.604 119.671 119.300 -0.388 0.000 2.388 79 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 79 C C 2.736 177.390 174.990 -0.559 0.000 1.210 79 C CA 0.765 59.480 59.018 -0.504 0.000 1.743 79 C CB -1.808 25.596 27.740 -0.560 0.000 2.047 79 C HN 0.776 nan 8.230 nan 0.000 0.458 80 V N 1.420 121.080 119.914 -0.424 0.000 2.453 80 V HA -0.030 4.090 4.120 -0.000 0.000 0.247 80 V C 2.705 178.729 176.094 -0.118 0.000 1.048 80 V CA 2.244 64.395 62.300 -0.247 0.000 1.049 80 V CB -1.604 30.120 31.823 -0.165 0.000 0.672 80 V HN 0.676 nan 8.190 nan 0.000 0.457 81 G N -1.085 107.640 108.800 -0.126 0.000 2.459 81 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 81 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 81 G C 1.916 176.804 174.900 -0.020 0.000 1.183 81 G CA 1.289 46.351 45.100 -0.064 0.000 0.776 81 G HN 0.535 nan 8.290 nan 0.000 0.552 82 C N 0.139 119.425 119.300 -0.024 0.000 2.425 82 C HA -0.000 4.459 4.460 -0.000 0.000 0.277 82 C C 2.538 177.617 174.990 0.148 0.000 1.280 82 C CA 1.308 60.358 59.018 0.054 0.000 1.744 82 C CB -1.398 26.389 27.740 0.078 0.000 1.989 82 C HN 0.620 nan 8.230 nan 0.000 0.491 83 H N -0.266 118.790 119.070 -0.023 0.000 2.387 83 H HA -0.085 4.470 4.556 -0.001 0.000 0.299 83 H C 2.207 177.524 175.328 -0.019 0.000 1.090 83 H CA 1.553 57.589 56.048 -0.020 0.000 1.332 83 H CB -0.074 29.672 29.762 -0.025 0.000 1.386 83 H HN 0.451 nan 8.280 nan 0.000 0.516 84 L N 0.738 122.025 121.223 0.107 0.000 2.046 84 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 84 L C 2.334 179.224 176.870 0.033 0.000 1.077 84 L CA 1.375 56.246 54.840 0.053 0.000 0.747 84 L CB -0.250 41.828 42.059 0.032 0.000 0.896 84 L HN 0.330 nan 8.230 nan 0.000 0.432 85 E N -0.776 119.444 120.200 0.032 0.000 2.110 85 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 85 E C 2.082 178.689 176.600 0.012 0.000 0.988 85 E CA 1.683 58.094 56.400 0.018 0.000 0.804 85 E CB -0.128 29.582 29.700 0.017 0.000 0.745 85 E HN 0.462 nan 8.360 nan 0.000 0.458 86 T N 0.747 115.310 114.554 0.014 0.000 2.812 86 T HA -0.077 4.273 4.350 -0.000 0.000 0.264 86 T C 1.995 176.675 174.700 -0.032 0.000 1.042 86 T CA 1.098 63.188 62.100 -0.017 0.000 1.140 86 T CB -0.114 68.726 68.868 -0.046 0.000 0.870 86 T HN 0.230 nan 8.240 nan 0.000 0.445 87 A N 0.778 123.583 122.820 -0.025 0.000 1.968 87 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 87 A C 1.898 179.473 177.584 -0.014 0.000 1.169 87 A CA 1.490 53.511 52.037 -0.026 0.000 0.638 87 A CB -1.279 17.713 19.000 -0.014 0.000 0.812 87 A HN 0.705 nan 8.150 nan 0.000 0.446 88 G N -1.069 107.727 108.800 -0.005 0.000 2.611 88 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.301 88 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.301 88 G C 1.126 176.025 174.900 -0.002 0.000 1.233 88 G CA 1.134 46.232 45.100 -0.003 0.000 0.993 88 G HN 1.594 nan 8.290 nan 0.000 0.553 89 A N -0.072 122.746 122.820 -0.003 0.000 2.307 89 A HA 0.424 4.743 4.320 -0.000 0.000 0.218 89 A C 0.922 178.503 177.584 -0.004 0.000 1.228 89 A CA 1.337 53.373 52.037 -0.002 0.000 0.857 89 A CB -0.059 18.940 19.000 -0.002 0.000 0.897 89 A HN 0.727 nan 8.150 nan 0.000 0.495 90 D N 0.739 121.135 120.400 -0.008 0.000 2.352 90 D HA 0.444 5.084 4.640 -0.000 0.000 0.245 90 D C 1.202 177.498 176.300 -0.008 0.000 1.224 90 D CA 0.487 54.480 54.000 -0.010 0.000 0.879 90 D CB 1.173 41.962 40.800 -0.017 0.000 1.057 90 D HN 0.131 nan 8.370 nan 0.000 0.491 91 A N 4.131 126.948 122.820 -0.004 0.000 1.972 91 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 91 A C 2.098 179.681 177.584 -0.002 0.000 1.169 91 A CA 1.739 53.776 52.037 -0.001 0.000 0.635 91 A CB -0.391 18.609 19.000 0.001 0.000 0.810 91 A HN 0.637 nan 8.150 nan 0.000 0.446 92 A N -0.503 122.313 122.820 -0.007 0.000 1.898 92 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 92 A C 2.091 179.666 177.584 -0.015 0.000 1.181 92 A CA 1.618 53.649 52.037 -0.009 0.000 0.620 92 A CB -0.284 18.708 19.000 -0.013 0.000 0.819 92 A HN 0.327 nan 8.150 nan 0.000 0.442 93 K N 0.137 120.523 120.400 -0.023 0.000 2.155 93 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 93 K C 1.832 178.417 176.600 -0.025 0.000 1.052 93 K CA 1.159 57.424 56.287 -0.037 0.000 0.948 93 K CB -0.221 32.251 32.500 -0.048 0.000 0.728 93 K HN 0.516 nan 8.250 nan 0.000 0.448 94 K N 0.979 121.374 120.400 -0.008 0.000 2.057 94 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 94 K C 2.196 178.807 176.600 0.019 0.000 1.049 94 K CA 1.208 57.501 56.287 0.009 0.000 0.931 94 K CB -0.031 32.477 32.500 0.012 0.000 0.714 94 K HN 0.041 nan 8.250 nan 0.000 0.440 95 K N 1.526 121.934 120.400 0.014 0.000 2.025 95 K HA -0.213 4.106 4.320 -0.000 0.000 0.207 95 K C 2.112 178.725 176.600 0.022 0.000 1.049 95 K CA 1.552 57.852 56.287 0.023 0.000 0.933 95 K CB 0.036 32.547 32.500 0.018 0.000 0.714 95 K HN 0.127 nan 8.250 nan 0.000 0.438 96 E N 0.361 120.563 120.200 0.003 0.000 2.077 96 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 96 E C 1.860 178.461 176.600 0.002 0.000 0.989 96 E CA 1.125 57.521 56.400 -0.006 0.000 0.800 96 E CB 0.106 29.786 29.700 -0.033 0.000 0.746 96 E HN 0.362 nan 8.360 nan 0.000 0.452 97 L N -0.698 120.524 121.223 -0.002 0.000 2.515 97 L HA 0.104 4.444 4.340 -0.000 0.000 0.223 97 L C 2.032 179.009 176.870 0.178 0.000 1.079 97 L CA 1.036 55.894 54.840 0.030 0.000 0.857 97 L CB 0.507 42.469 42.059 -0.162 0.000 1.050 97 L HN 0.194 nan 8.230 nan 0.000 0.476 98 T N -4.321 110.294 114.554 0.102 0.000 3.058 98 T HA 0.203 4.552 4.350 -0.000 0.000 0.278 98 T C 0.935 175.690 174.700 0.092 0.000 0.974 98 T CA 0.129 62.289 62.100 0.100 0.000 0.893 98 T CB 0.225 69.140 68.868 0.079 0.000 1.138 98 T HN 0.077 nan 8.240 nan 0.000 0.529 99 G N 0.224 109.075 108.800 0.086 0.000 2.491 99 G HA2 0.335 4.295 3.960 -0.000 0.000 0.242 99 G HA3 0.335 4.295 3.960 -0.000 0.000 0.242 99 G C 0.968 175.953 174.900 0.142 0.000 1.266 99 G CA -0.231 44.924 45.100 0.092 0.000 0.844 99 G HN 0.446 nan 8.290 nan 0.000 0.571 100 C N 0.424 119.805 119.300 0.134 0.000 2.468 100 C HA 0.215 4.675 4.460 -0.000 0.000 0.277 100 C C 1.278 176.358 174.990 0.150 0.000 1.400 100 C CA 0.404 59.521 59.018 0.165 0.000 1.770 100 C CB -1.439 26.358 27.740 0.095 0.000 1.905 100 C HN 0.778 nan 8.230 nan 0.000 0.519 101 K N -1.273 119.197 120.400 0.117 0.000 2.509 101 K HA 0.533 4.852 4.320 -0.000 0.000 0.266 101 K C 0.318 176.973 176.600 0.091 0.000 0.987 101 K CA -0.080 56.271 56.287 0.107 0.000 0.868 101 K CB 0.952 33.488 32.500 0.059 0.000 1.421 101 K HN 0.061 nan 8.250 nan 0.000 0.444 102 G N 0.610 109.459 108.800 0.082 0.000 2.283 102 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.280 102 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.280 102 G C -0.060 174.874 174.900 0.057 0.000 1.029 102 G CA 0.846 45.982 45.100 0.059 0.000 0.840 102 G HN 1.037 nan 8.290 nan 0.000 0.505 103 S N -1.862 113.882 115.700 0.074 0.000 2.766 103 S HA 0.719 5.189 4.470 -0.000 0.000 0.307 103 S C 1.118 175.740 174.600 0.037 0.000 1.121 103 S CA -0.416 57.817 58.200 0.055 0.000 0.980 103 S CB 1.707 64.950 63.200 0.071 0.000 1.159 103 S HN 0.075 nan 8.310 nan 0.000 0.546 104 K N -0.411 120.000 120.400 0.019 0.000 2.432 104 K HA 0.055 4.374 4.320 -0.000 0.000 0.196 104 K C 1.603 178.196 176.600 -0.011 0.000 1.038 104 K CA 0.560 56.850 56.287 0.005 0.000 0.986 104 K CB -0.513 31.983 32.500 -0.006 0.000 0.782 104 K HN 0.587 nan 8.250 nan 0.000 0.485 105 C N -0.050 119.222 119.300 -0.045 0.000 2.544 105 C HA 0.021 4.481 4.460 -0.000 0.000 0.280 105 C C 1.047 175.892 174.990 -0.241 0.000 1.295 105 C CA 0.092 58.997 59.018 -0.188 0.000 1.702 105 C CB -0.474 27.057 27.740 -0.349 0.000 2.090 105 C HN 0.353 nan 8.230 nan 0.000 0.493 106 H N 1.270 120.375 119.070 0.058 0.000 2.718 106 H HA 0.315 4.870 4.556 -0.000 0.000 0.295 106 H C 0.376 175.733 175.328 0.048 0.000 1.051 106 H CA -0.183 55.900 56.048 0.059 0.000 1.260 106 H CB 0.863 30.668 29.762 0.072 0.000 1.403 106 H HN 0.447 nan 8.280 nan 0.000 0.488 107 S N 0.000 115.786 115.700 0.144 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S CA 0.000 58.257 58.200 0.094 0.000 1.107 107 S CB 0.000 63.245 63.200 0.076 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517