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 1voy_1_V DATA FIRST_RESID 2 DATA SEQUENCE PRPSAGSHHN DKLHFKKGDT VIVLSGKHKG QTGKVLLALP RDQKVVVEGV DATA SEQUENCE NVITKNVKPS MTNPQGGQEQ RELALHASKV ALVDPETGKA TRVRKQIVDG DATA SEQUENCE KKVRVAVASG KTI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 1.633 122.135 120.500 0.003 0.000 2.423 3 R HA 0.414 4.754 4.340 -0.000 0.000 0.293 3 R C -2.292 174.011 176.300 0.005 0.000 1.196 3 R CA -1.429 54.674 56.100 0.004 0.000 1.262 3 R CB 0.643 30.947 30.300 0.006 0.000 1.116 3 R HN 0.246 nan 8.270 nan 0.000 0.566 4 P HA -0.069 nan 4.420 nan 0.000 0.253 4 P C 0.007 177.311 177.300 0.008 0.000 1.170 4 P CA 0.705 63.806 63.100 0.001 0.000 0.806 4 P CB 0.756 32.452 31.700 -0.007 0.000 0.775 5 S N 2.640 118.349 115.700 0.014 0.000 4.640 5 S HA 0.390 4.860 4.470 -0.000 0.000 0.157 5 S C 1.545 176.165 174.600 0.033 0.000 0.963 5 S CA 0.950 59.165 58.200 0.025 0.000 1.235 5 S CB -0.786 62.428 63.200 0.024 0.000 1.848 5 S HN 0.310 nan 8.310 nan 0.000 0.751 6 A N 0.848 123.686 122.820 0.030 0.000 2.710 6 A HA -0.138 4.182 4.320 -0.000 0.000 0.309 6 A C 1.957 179.554 177.584 0.022 0.000 4.150 6 A CA 2.851 54.904 52.037 0.026 0.000 0.983 6 A CB -2.176 16.831 19.000 0.013 0.000 0.655 6 A HN 2.351 nan 8.150 nan 0.000 0.407 7 G N -3.385 105.401 108.800 -0.023 0.000 2.245 7 G HA2 0.159 4.119 3.960 -0.000 0.000 0.130 7 G HA3 0.159 4.119 3.960 -0.000 0.000 0.130 7 G C 0.733 175.501 174.900 -0.220 0.000 1.040 7 G CA 1.221 46.232 45.100 -0.149 0.000 0.713 7 G HN 2.157 nan 8.290 nan 0.000 0.488 8 S N -1.033 114.637 115.700 -0.050 0.000 2.607 8 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 8 S C 1.142 175.773 174.600 0.052 0.000 0.969 8 S CA 1.123 59.319 58.200 -0.006 0.000 0.927 8 S CB -0.050 63.161 63.200 0.019 0.000 0.772 8 S HN 0.666 nan 8.310 nan 0.000 0.533 9 H N 0.397 119.434 119.070 -0.055 0.000 2.568 9 H HA 0.319 4.875 4.556 -0.000 0.000 0.302 9 H C 0.994 176.324 175.328 0.002 0.000 1.065 9 H CA -0.214 55.822 56.048 -0.022 0.000 1.140 9 H CB -0.353 29.403 29.762 -0.009 0.000 1.474 9 H HN 0.588 nan 8.280 nan 0.000 0.545 10 H N -0.151 118.810 119.070 -0.181 0.000 2.740 10 H HA 0.206 4.762 4.556 -0.000 0.000 0.265 10 H C -0.364 174.887 175.328 -0.129 0.000 0.978 10 H CA 0.263 56.198 56.048 -0.187 0.000 1.198 10 H CB 0.136 29.689 29.762 -0.349 0.000 1.467 10 H HN 0.285 nan 8.280 nan 0.000 0.511 11 N N 1.497 120.098 118.700 -0.166 0.000 3.351 11 N HA -0.198 4.542 4.740 -0.000 0.000 0.282 11 N C -1.475 173.956 175.510 -0.132 0.000 1.898 11 N CA 0.760 53.714 53.050 -0.160 0.000 2.037 11 N CB -0.752 37.618 38.487 -0.195 0.000 0.724 11 N HN 0.388 nan 8.380 nan 0.000 0.535 12 D N 2.058 122.429 120.400 -0.049 0.000 2.426 12 D HA 0.048 4.688 4.640 -0.000 0.000 0.271 12 D C 0.199 176.498 176.300 -0.003 0.000 1.376 12 D CA 0.877 54.875 54.000 -0.004 0.000 1.149 12 D CB 0.080 40.887 40.800 0.013 0.000 1.118 12 D HN 0.427 nan 8.370 nan 0.000 0.529 13 K N 2.113 122.513 120.400 0.000 0.000 2.646 13 K HA 0.004 4.324 4.320 -0.000 0.000 0.177 13 K C 0.773 177.409 176.600 0.059 0.000 1.222 13 K CA -0.169 56.128 56.287 0.018 0.000 1.138 13 K CB 0.477 32.965 32.500 -0.019 0.000 0.955 13 K HN 0.169 nan 8.250 nan 0.000 0.524 14 L N -0.606 120.674 121.223 0.096 0.000 2.675 14 L HA 0.166 4.506 4.340 -0.000 0.000 0.239 14 L C 0.792 177.818 176.870 0.261 0.000 1.151 14 L CA 1.464 56.398 54.840 0.157 0.000 0.905 14 L CB -1.718 40.451 42.059 0.183 0.000 1.057 14 L HN 0.513 nan 8.230 nan 0.000 0.435 15 H N -0.720 118.413 119.070 0.105 0.000 4.976 15 H HA -0.339 4.217 4.556 -0.000 0.000 0.083 15 H C 0.321 175.749 175.328 0.165 0.000 0.569 15 H CA 0.930 57.045 56.048 0.113 0.000 1.128 15 H CB -1.842 27.981 29.762 0.100 0.000 0.529 15 H HN 0.425 nan 8.280 nan 0.000 0.693 16 F N 2.118 122.022 119.950 -0.076 0.000 2.647 16 F HA 0.153 4.680 4.527 0.000 0.000 0.363 16 F C 1.262 176.971 175.800 -0.153 0.000 1.130 16 F CA 1.942 59.857 58.000 -0.142 0.000 1.351 16 F CB 0.338 39.323 39.000 -0.024 0.000 1.026 16 F HN 0.399 nan 8.300 nan 0.000 0.607 17 K N 1.934 121.932 120.400 -0.669 0.000 1.874 17 K HA 0.308 4.628 4.320 -0.000 0.000 0.303 17 K C -1.019 175.246 176.600 -0.558 0.000 0.934 17 K CA -1.054 54.948 56.287 -0.474 0.000 0.681 17 K CB 0.460 32.747 32.500 -0.355 0.000 3.365 17 K HN 0.213 nan 8.250 nan 0.000 1.184 18 K N 1.171 121.346 120.400 -0.376 0.000 2.274 18 K HA 0.353 4.673 4.320 -0.000 0.000 0.262 18 K C -0.965 175.486 176.600 -0.249 0.000 0.961 18 K CA 0.159 56.282 56.287 -0.273 0.000 0.833 18 K CB 1.160 33.569 32.500 -0.152 0.000 1.102 18 K HN 0.703 nan 8.250 nan 0.000 0.436 19 G N 3.847 112.517 108.800 -0.216 0.000 3.292 19 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.636 19 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.636 19 G C -1.142 173.673 174.900 -0.142 0.000 1.069 19 G CA -0.144 44.875 45.100 -0.136 0.000 0.890 19 G HN 0.712 nan 8.290 nan 0.000 0.427 20 D N 0.073 120.439 120.400 -0.057 0.000 2.722 20 D HA 0.587 5.227 4.640 -0.000 0.000 0.231 20 D C -0.380 175.986 176.300 0.111 0.000 1.218 20 D CA 0.073 54.093 54.000 0.032 0.000 0.753 20 D CB 1.291 42.129 40.800 0.063 0.000 1.471 20 D HN 0.345 nan 8.370 nan 0.000 0.455 21 T N 1.480 116.093 114.554 0.099 0.000 2.772 21 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 21 T C -0.010 174.740 174.700 0.084 0.000 0.994 21 T CA -0.466 61.682 62.100 0.080 0.000 0.951 21 T CB 0.853 69.750 68.868 0.047 0.000 0.933 21 T HN 0.397 nan 8.240 nan 0.000 0.447 22 V N 1.172 121.128 119.914 0.070 0.000 3.165 22 V HA 0.754 4.874 4.120 -0.000 0.000 0.309 22 V C -1.070 175.032 176.094 0.013 0.000 1.267 22 V CA -1.197 61.127 62.300 0.040 0.000 1.067 22 V CB 1.601 33.437 31.823 0.021 0.000 1.082 22 V HN 0.573 nan 8.190 nan 0.000 0.451 23 I N 0.605 121.174 120.570 -0.002 0.000 3.540 23 I HA 0.864 5.034 4.170 -0.000 0.000 0.288 23 I C 0.111 176.215 176.117 -0.021 0.000 1.169 23 I CA -0.696 60.600 61.300 -0.007 0.000 1.038 23 I CB 1.606 39.605 38.000 -0.002 0.000 1.338 23 I HN 0.917 nan 8.210 nan 0.000 0.507 24 V N -0.549 119.356 119.914 -0.014 0.000 3.167 24 V HA 0.743 4.863 4.120 -0.000 0.000 0.310 24 V C -0.864 175.223 176.094 -0.011 0.000 1.207 24 V CA -0.472 61.817 62.300 -0.018 0.000 1.059 24 V CB 2.886 34.708 31.823 -0.001 0.000 1.079 24 V HN 0.662 nan 8.190 nan 0.000 0.446 25 L N -0.083 121.128 121.223 -0.020 0.000 3.155 25 L HA 0.526 4.866 4.340 -0.000 0.000 0.227 25 L C 1.498 178.345 176.870 -0.037 0.000 1.287 25 L CA 0.836 55.663 54.840 -0.022 0.000 1.500 25 L CB 0.477 42.520 42.059 -0.027 0.000 1.649 25 L HN 1.417 nan 8.230 nan 0.000 0.487 26 S N -0.309 115.362 115.700 -0.048 0.000 2.868 26 S HA -0.160 4.310 4.470 -0.000 0.000 0.270 26 S C 0.547 175.107 174.600 -0.067 0.000 1.300 26 S CA 2.332 60.494 58.200 -0.062 0.000 1.362 26 S CB -1.216 61.929 63.200 -0.091 0.000 1.685 26 S HN 2.417 nan 8.310 nan 0.000 0.682 27 G N -0.288 108.474 108.800 -0.063 0.000 2.566 27 G HA2 0.324 4.284 3.960 -0.000 0.000 0.599 27 G HA3 0.324 4.284 3.960 -0.000 0.000 0.599 27 G C -0.095 174.712 174.900 -0.156 0.000 1.292 27 G CA 0.734 45.784 45.100 -0.084 0.000 0.922 27 G HN 1.450 nan 8.290 nan 0.000 0.514 28 K N -2.784 117.495 120.400 -0.201 0.000 4.378 28 K HA -0.266 4.054 4.320 -0.000 0.000 0.416 28 K C 1.311 177.634 176.600 -0.462 0.000 0.469 28 K CA 3.389 59.438 56.287 -0.396 0.000 1.807 28 K CB -1.691 30.445 32.500 -0.607 0.000 0.965 28 K HN 1.109 nan 8.250 nan 0.000 0.530 29 H N -1.759 117.297 119.070 -0.024 0.000 2.654 29 H HA 0.311 4.867 4.556 -0.000 0.000 0.170 29 H C 0.659 175.975 175.328 -0.020 0.000 1.045 29 H CA 0.638 56.673 56.048 -0.022 0.000 1.178 29 H CB 0.001 29.749 29.762 -0.024 0.000 1.162 29 H HN 0.163 nan 8.280 nan 0.000 0.399 30 K N 0.781 121.255 120.400 0.123 0.000 3.426 30 K HA -0.130 4.189 4.320 -0.000 0.000 0.315 30 K C 0.228 176.854 176.600 0.044 0.000 1.293 30 K CA 0.863 57.182 56.287 0.052 0.000 0.955 30 K CB -1.521 30.994 32.500 0.025 0.000 1.238 30 K HN 0.697 nan 8.250 nan 0.000 0.441 31 G N 1.245 110.080 108.800 0.057 0.000 4.566 31 G HA2 0.397 4.357 3.960 -0.000 0.000 0.307 31 G HA3 0.397 4.357 3.960 -0.000 0.000 0.307 31 G C -0.959 173.936 174.900 -0.007 0.000 1.383 31 G CA -0.178 44.936 45.100 0.022 0.000 0.910 31 G HN 0.096 nan 8.290 nan 0.000 0.538 32 Q N 0.470 120.262 119.800 -0.014 0.000 3.068 32 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 32 Q C -0.401 175.580 176.000 -0.031 0.000 0.802 32 Q CA -0.390 55.385 55.803 -0.048 0.000 0.848 32 Q CB 0.432 29.106 28.738 -0.107 0.000 1.459 32 Q HN 0.101 nan 8.270 nan 0.000 0.455 33 T N 2.619 117.160 114.554 -0.022 0.000 2.800 33 T HA 0.322 4.672 4.350 -0.000 0.000 0.266 33 T C 0.694 175.391 174.700 -0.005 0.000 0.939 33 T CA 0.543 62.638 62.100 -0.008 0.000 1.199 33 T CB -0.251 68.616 68.868 -0.001 0.000 0.899 33 T HN 0.663 nan 8.240 nan 0.000 0.555 34 G N 3.239 112.035 108.800 -0.006 0.000 2.414 34 G HA2 0.422 4.382 3.960 -0.000 0.000 0.236 34 G HA3 0.422 4.382 3.960 -0.000 0.000 0.236 34 G C -0.026 174.902 174.900 0.047 0.000 1.293 34 G CA -0.392 44.708 45.100 0.001 0.000 0.869 34 G HN 0.693 nan 8.290 nan 0.000 0.556 35 K N 0.197 120.642 120.400 0.075 0.000 2.670 35 K HA 0.649 4.969 4.320 -0.000 0.000 0.289 35 K C 0.328 176.997 176.600 0.115 0.000 1.045 35 K CA -0.215 56.138 56.287 0.110 0.000 0.834 35 K CB -0.093 32.443 32.500 0.060 0.000 1.531 35 K HN 1.217 nan 8.250 nan 0.000 0.376 36 V N -1.498 118.464 119.914 0.080 0.000 0.690 36 V HA -0.339 3.781 4.120 -0.000 0.000 0.092 36 V C 0.296 176.427 176.094 0.062 0.000 0.776 36 V CA 1.085 63.409 62.300 0.040 0.000 3.098 36 V CB -1.887 29.952 31.823 0.027 0.000 0.186 36 V HN 1.129 nan 8.190 nan 0.000 0.079 37 L N -1.892 119.361 121.223 0.050 0.000 0.587 37 L HA -0.186 4.154 4.340 -0.000 0.000 0.356 37 L C 0.628 177.514 176.870 0.025 0.000 0.984 37 L CA 1.076 55.956 54.840 0.066 0.000 1.223 37 L CB -0.854 41.290 42.059 0.142 0.000 0.012 37 L HN 0.761 nan 8.230 nan 0.000 0.092 38 L N 0.442 121.687 121.223 0.036 0.000 2.575 38 L HA 0.370 4.710 4.340 -0.000 0.000 0.228 38 L C 1.248 178.143 176.870 0.042 0.000 1.075 38 L CA 1.554 56.400 54.840 0.010 0.000 0.867 38 L CB -0.542 41.521 42.059 0.006 0.000 1.097 38 L HN 1.021 nan 8.230 nan 0.000 0.485 39 A N 0.607 123.486 122.820 0.099 0.000 3.277 39 A HA -0.202 4.118 4.320 -0.000 0.000 0.654 39 A C -0.320 177.311 177.584 0.078 0.000 0.495 39 A CA 0.319 52.433 52.037 0.128 0.000 0.233 39 A CB -1.301 17.820 19.000 0.202 0.000 3.774 39 A HN 0.229 nan 8.150 nan 0.000 0.535 40 L N 1.005 122.275 121.223 0.077 0.000 2.462 40 L HA 0.382 4.722 4.340 -0.000 0.000 0.255 40 L C -2.232 174.671 176.870 0.054 0.000 1.076 40 L CA -1.698 53.174 54.840 0.054 0.000 0.920 40 L CB 1.638 43.724 42.059 0.046 0.000 1.214 40 L HN 0.652 nan 8.230 nan 0.000 0.472 41 P HA -0.053 nan 4.420 nan 0.000 0.267 41 P C -0.080 177.242 177.300 0.036 0.000 1.200 41 P CA -0.051 63.078 63.100 0.048 0.000 0.772 41 P CB 0.718 32.442 31.700 0.040 0.000 0.855 42 R N 1.956 122.475 120.500 0.032 0.000 2.496 42 R HA -0.223 4.117 4.340 -0.000 0.000 0.326 42 R C -0.861 175.454 176.300 0.025 0.000 1.032 42 R CA 1.002 57.117 56.100 0.024 0.000 0.827 42 R CB -2.151 28.161 30.300 0.020 0.000 2.368 42 R HN 0.819 nan 8.270 nan 0.000 0.490 43 D N 1.329 121.744 120.400 0.025 0.000 6.013 43 D HA -0.214 4.426 4.640 -0.000 0.000 0.242 43 D C -0.796 175.523 176.300 0.032 0.000 1.609 43 D CA 2.083 56.097 54.000 0.023 0.000 1.473 43 D CB 0.216 41.028 40.800 0.020 0.000 0.711 43 D HN 0.761 nan 8.370 nan 0.000 0.388 44 Q N 1.970 121.792 119.800 0.037 0.000 2.333 44 Q HA 0.654 4.994 4.340 -0.000 0.000 0.267 44 Q C -0.946 175.087 176.000 0.055 0.000 1.012 44 Q CA -1.120 54.714 55.803 0.053 0.000 0.824 44 Q CB 1.979 30.762 28.738 0.075 0.000 1.290 44 Q HN 0.166 nan 8.270 nan 0.000 0.449 45 K N 2.030 122.461 120.400 0.053 0.000 2.207 45 K HA 0.737 5.057 4.320 -0.000 0.000 0.255 45 K C -1.381 175.250 176.600 0.052 0.000 0.941 45 K CA -0.901 55.415 56.287 0.049 0.000 0.825 45 K CB 2.247 34.770 32.500 0.037 0.000 1.119 45 K HN 0.564 nan 8.250 nan 0.000 0.430 46 V N 2.342 122.283 119.914 0.045 0.000 2.950 46 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 46 V C -0.956 175.151 176.094 0.022 0.000 1.297 46 V CA -0.537 61.785 62.300 0.037 0.000 0.962 46 V CB 2.029 33.872 31.823 0.033 0.000 1.081 46 V HN 0.553 nan 8.190 nan 0.000 0.432 47 V N 5.982 125.907 119.914 0.018 0.000 3.193 47 V HA 0.389 4.509 4.120 -0.000 0.000 0.237 47 V C 1.022 177.113 176.094 -0.005 0.000 1.447 47 V CA 1.536 63.842 62.300 0.011 0.000 1.227 47 V CB 0.872 32.703 31.823 0.014 0.000 1.040 47 V HN 1.956 nan 8.190 nan 0.000 0.458 48 V N 1.084 120.997 119.914 -0.002 0.000 3.715 48 V HA -0.358 3.762 4.120 -0.000 0.000 0.483 48 V C 1.240 177.311 176.094 -0.038 0.000 1.513 48 V CA 2.067 64.359 62.300 -0.013 0.000 2.204 48 V CB -0.374 31.437 31.823 -0.020 0.000 2.201 48 V HN 0.796 nan 8.190 nan 0.000 0.510 49 E N 0.606 120.772 120.200 -0.057 0.000 2.463 49 E HA 0.160 4.510 4.350 -0.000 0.000 0.191 49 E C 1.464 177.965 176.600 -0.164 0.000 1.083 49 E CA 0.564 56.915 56.400 -0.082 0.000 0.872 49 E CB -0.109 29.550 29.700 -0.068 0.000 0.966 49 E HN 0.897 nan 8.360 nan 0.000 0.491 50 G N 1.560 110.239 108.800 -0.200 0.000 2.806 50 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 50 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 50 G C 0.743 175.275 174.900 -0.614 0.000 1.331 50 G CA 0.377 45.198 45.100 -0.465 0.000 0.807 50 G HN 0.290 nan 8.290 nan 0.000 0.644 51 V N 1.716 121.567 119.914 -0.104 0.000 2.389 51 V HA 0.282 4.402 4.120 -0.000 0.000 0.264 51 V C -0.180 175.930 176.094 0.027 0.000 1.049 51 V CA -0.598 61.766 62.300 0.107 0.000 0.932 51 V CB 0.158 32.101 31.823 0.199 0.000 1.011 51 V HN 0.412 nan 8.190 nan 0.000 0.475 52 N N 6.091 124.807 118.700 0.026 0.000 2.671 52 N HA 0.171 4.911 4.740 -0.000 0.000 0.274 52 N C 0.082 175.606 175.510 0.023 0.000 1.188 52 N CA -0.527 52.529 53.050 0.010 0.000 1.065 52 N CB 0.668 39.159 38.487 0.006 0.000 1.415 52 N HN 0.616 nan 8.380 nan 0.000 0.511 53 V N 1.766 121.691 119.914 0.020 0.000 3.681 53 V HA 0.137 4.257 4.120 -0.000 0.000 0.298 53 V C 0.733 176.834 176.094 0.012 0.000 1.097 53 V CA 0.145 62.456 62.300 0.018 0.000 1.125 53 V CB 0.443 32.275 31.823 0.016 0.000 1.140 53 V HN 0.437 nan 8.190 nan 0.000 0.476 54 I N 0.323 120.900 120.570 0.011 0.000 2.608 54 I HA 0.258 4.428 4.170 -0.000 0.000 0.280 54 I C -0.814 175.308 176.117 0.007 0.000 1.186 54 I CA 0.063 61.368 61.300 0.008 0.000 1.081 54 I CB 1.827 39.832 38.000 0.008 0.000 1.272 54 I HN 0.663 nan 8.210 nan 0.000 0.460 55 T N 3.883 118.441 114.554 0.006 0.000 3.583 55 T HA 0.198 4.548 4.350 -0.000 0.000 0.266 55 T C -0.260 174.443 174.700 0.005 0.000 1.296 55 T CA -0.787 61.316 62.100 0.006 0.000 1.668 55 T CB 0.125 68.997 68.868 0.007 0.000 0.832 55 T HN 0.191 nan 8.240 nan 0.000 0.649 56 K N 2.703 123.105 120.400 0.004 0.000 2.440 56 K HA 0.045 4.365 4.320 -0.000 0.000 0.275 56 K C 0.405 177.007 176.600 0.003 0.000 1.082 56 K CA 0.382 56.671 56.287 0.003 0.000 1.135 56 K CB 0.130 32.632 32.500 0.003 0.000 0.864 56 K HN 0.589 nan 8.250 nan 0.000 0.479 57 N N 0.562 119.264 118.700 0.003 0.000 2.445 57 N HA 0.119 4.859 4.740 -0.000 0.000 0.264 57 N C 0.989 176.501 175.510 0.003 0.000 1.227 57 N CA -0.704 52.347 53.050 0.003 0.000 0.963 57 N CB 0.920 39.409 38.487 0.003 0.000 1.188 57 N HN 0.283 nan 8.380 nan 0.000 0.491 58 V N -0.077 119.838 119.914 0.002 0.000 4.224 58 V HA 0.149 4.269 4.120 -0.000 0.000 0.263 58 V C 0.265 176.360 176.094 0.002 0.000 0.901 58 V CA 0.302 62.603 62.300 0.002 0.000 0.760 58 V CB -0.222 31.602 31.823 0.002 0.000 1.135 58 V HN 0.923 nan 8.190 nan 0.000 0.360 59 K N -1.802 118.599 120.400 0.002 0.000 3.302 59 K HA 0.383 4.703 4.320 -0.000 0.000 0.186 59 K C -2.887 173.714 176.600 0.001 0.000 1.232 59 K CA -0.961 55.327 56.287 0.001 0.000 0.756 59 K CB 0.174 32.675 32.500 0.001 0.000 1.076 59 K HN 0.456 nan 8.250 nan 0.000 0.544 60 P HA -0.032 nan 4.420 nan 0.000 0.211 60 P C 0.287 177.588 177.300 0.001 0.000 1.119 60 P CA 0.496 63.597 63.100 0.001 0.000 0.815 60 P CB 0.175 31.876 31.700 0.001 0.000 0.550 61 S N -3.522 112.178 115.700 0.001 0.000 2.976 61 S HA 0.199 4.669 4.470 -0.000 0.000 0.252 61 S C 0.793 175.394 174.600 0.001 0.000 0.940 61 S CA -0.433 57.767 58.200 0.001 0.000 1.283 61 S CB -0.389 62.812 63.200 0.001 0.000 1.194 61 S HN 0.150 nan 8.310 nan 0.000 0.662 62 M N 1.373 120.974 119.600 0.001 0.000 2.226 62 M HA -0.021 4.459 4.480 -0.000 0.000 0.261 62 M C 1.731 178.032 176.300 0.001 0.000 1.095 62 M CA 2.254 57.554 55.300 0.001 0.000 1.100 62 M CB -0.001 32.600 32.600 0.001 0.000 1.240 62 M HN 0.272 nan 8.290 nan 0.000 0.444 63 T N -2.536 112.019 114.554 0.001 0.000 3.310 63 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 63 T C 0.819 175.519 174.700 0.001 0.000 0.842 63 T CA 0.468 62.569 62.100 0.001 0.000 0.815 63 T CB -0.767 68.102 68.868 0.001 0.000 1.247 63 T HN 0.479 nan 8.240 nan 0.000 0.697 64 N N 2.249 120.950 118.700 0.001 0.000 2.142 64 N HA 0.095 4.835 4.740 -0.000 0.000 0.186 64 N C -1.812 173.699 175.510 0.001 0.000 1.023 64 N CA 0.966 54.017 53.050 0.001 0.000 0.852 64 N CB -0.643 37.845 38.487 0.002 0.000 0.998 64 N HN 0.335 nan 8.380 nan 0.000 0.424 65 P HA -0.198 nan 4.420 nan 0.000 0.169 65 P C -0.456 176.845 177.300 0.001 0.000 0.878 65 P CA 0.983 64.083 63.100 0.001 0.000 0.999 65 P CB 0.055 31.755 31.700 0.001 0.000 1.234 66 Q N 1.093 120.894 119.800 0.001 0.000 1.741 66 Q HA 0.110 4.450 4.340 -0.000 0.000 0.146 66 Q C 1.059 177.060 176.000 0.001 0.000 0.581 66 Q CA 1.710 57.513 55.803 0.001 0.000 0.892 66 Q CB -0.091 28.648 28.738 0.001 0.000 1.003 66 Q HN 0.425 nan 8.270 nan 0.000 0.237 67 G N -0.377 108.424 108.800 0.002 0.000 1.929 67 G HA2 0.262 4.222 3.960 -0.000 0.000 0.219 67 G HA3 0.262 4.222 3.960 -0.000 0.000 0.219 67 G C 0.746 175.647 174.900 0.002 0.000 2.200 67 G CA 0.969 46.071 45.100 0.002 0.000 1.552 67 G HN 1.451 nan 8.290 nan 0.000 0.498 68 G N -0.988 107.813 108.800 0.002 0.000 2.214 68 G HA2 0.411 4.371 3.960 -0.000 0.000 0.200 68 G HA3 0.411 4.371 3.960 -0.000 0.000 0.200 68 G C 0.091 174.992 174.900 0.002 0.000 1.126 68 G CA 0.874 45.975 45.100 0.002 0.000 1.284 68 G HN 1.836 nan 8.290 nan 0.000 0.493 69 Q N 0.365 120.166 119.800 0.002 0.000 2.334 69 Q HA 0.030 4.370 4.340 -0.000 0.000 0.279 69 Q C -0.417 175.584 176.000 0.001 0.000 1.265 69 Q CA 1.388 57.192 55.803 0.003 0.000 0.685 69 Q CB -1.741 26.999 28.738 0.002 0.000 1.101 69 Q HN 1.398 nan 8.270 nan 0.000 0.390 70 E N -1.252 118.949 120.200 0.001 0.000 2.405 70 E HA 0.313 4.663 4.350 -0.000 0.000 0.283 70 E C -1.361 175.239 176.600 0.000 0.000 1.140 70 E CA -0.904 55.495 56.400 -0.001 0.000 0.904 70 E CB 0.883 30.581 29.700 -0.003 0.000 1.209 70 E HN 0.148 nan 8.360 nan 0.000 0.428 71 Q N -0.011 119.789 119.800 -0.001 0.000 2.397 71 Q HA -0.224 4.116 4.340 -0.000 0.000 0.339 71 Q C -1.005 174.998 176.000 0.005 0.000 1.314 71 Q CA 1.439 57.242 55.803 0.002 0.000 0.927 71 Q CB -0.627 28.112 28.738 0.002 0.000 1.037 71 Q HN 0.633 nan 8.270 nan 0.000 0.305 72 R N 0.888 121.393 120.500 0.007 0.000 2.709 72 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 72 R C -1.483 174.825 176.300 0.013 0.000 1.038 72 R CA -0.584 55.522 56.100 0.010 0.000 0.872 72 R CB 1.202 31.507 30.300 0.009 0.000 1.259 72 R HN 0.337 nan 8.270 nan 0.000 0.473 73 E N 1.586 121.794 120.200 0.014 0.000 2.408 73 E HA 0.332 4.682 4.350 -0.000 0.000 0.259 73 E C -0.199 176.412 176.600 0.019 0.000 1.110 73 E CA 0.021 56.431 56.400 0.017 0.000 0.929 73 E CB 0.761 30.471 29.700 0.017 0.000 0.971 73 E HN 0.409 nan 8.360 nan 0.000 0.438 74 L N 0.214 121.450 121.223 0.022 0.000 3.147 74 L HA 0.689 5.029 4.340 -0.000 0.000 0.188 74 L C -0.955 175.930 176.870 0.026 0.000 1.446 74 L CA 0.649 55.503 54.840 0.023 0.000 1.094 74 L CB -0.029 42.047 42.059 0.027 0.000 1.795 74 L HN 0.631 nan 8.230 nan 0.000 0.559 75 A N -1.552 121.285 122.820 0.028 0.000 4.989 75 A HA 0.603 4.923 4.320 -0.000 0.000 0.238 75 A C -1.638 175.964 177.584 0.031 0.000 0.962 75 A CA 0.027 52.086 52.037 0.037 0.000 0.608 75 A CB -0.209 18.812 19.000 0.036 0.000 1.893 75 A HN 0.847 nan 8.150 nan 0.000 0.923 76 L N 2.063 123.306 121.223 0.034 0.000 3.177 76 L HA -0.155 4.185 4.340 -0.000 0.000 0.640 76 L C 1.023 177.841 176.870 -0.087 0.000 1.018 76 L CA 0.774 55.584 54.840 -0.050 0.000 1.288 76 L CB -2.068 39.945 42.059 -0.078 0.000 1.594 76 L HN 1.117 nan 8.230 nan 0.000 0.796 77 H N 1.665 120.679 119.070 -0.094 0.000 1.867 77 H HA 0.565 5.122 4.556 -0.000 0.000 0.245 77 H C 1.289 176.519 175.328 -0.163 0.000 1.689 77 H CA 0.084 56.060 56.048 -0.120 0.000 1.398 77 H CB -0.434 29.233 29.762 -0.158 0.000 1.767 77 H HN 0.574 nan 8.280 nan 0.000 0.577 78 A N 0.083 122.795 122.820 -0.180 0.000 3.188 78 A HA 0.151 4.471 4.320 -0.000 0.000 0.158 78 A C 0.723 178.075 177.584 -0.387 0.000 1.832 78 A CA 1.367 53.265 52.037 -0.231 0.000 1.046 78 A CB -1.105 17.857 19.000 -0.063 0.000 1.770 78 A HN 1.382 nan 8.150 nan 0.000 0.817 79 S N -1.533 114.028 115.700 -0.231 0.000 3.436 79 S HA -0.146 4.324 4.470 -0.000 0.000 0.393 79 S C 0.172 174.668 174.600 -0.174 0.000 0.914 79 S CA 1.366 59.462 58.200 -0.174 0.000 1.317 79 S CB -1.484 61.575 63.200 -0.234 0.000 0.920 79 S HN 0.844 nan 8.310 nan 0.000 0.564 80 K N -0.109 120.219 120.400 -0.121 0.000 2.813 80 K HA 0.503 4.823 4.320 -0.000 0.000 0.255 80 K C -0.234 176.330 176.600 -0.061 0.000 2.037 80 K CA 0.547 56.776 56.287 -0.097 0.000 1.111 80 K CB 0.436 32.873 32.500 -0.106 0.000 2.355 80 K HN 0.630 nan 8.250 nan 0.000 0.363 81 V N 1.902 121.779 119.914 -0.062 0.000 2.637 81 V HA 0.488 4.608 4.120 -0.000 0.000 0.274 81 V C -1.005 175.061 176.094 -0.048 0.000 1.004 81 V CA -0.738 61.539 62.300 -0.039 0.000 0.894 81 V CB 1.207 33.015 31.823 -0.025 0.000 1.046 81 V HN 0.555 nan 8.190 nan 0.000 0.467 82 A N 4.127 126.924 122.820 -0.039 0.000 2.284 82 A HA 1.013 5.333 4.320 -0.000 0.000 0.317 82 A C 0.062 177.657 177.584 0.019 0.000 1.120 82 A CA -0.615 51.401 52.037 -0.035 0.000 0.900 82 A CB 0.756 19.725 19.000 -0.052 0.000 1.319 82 A HN 0.713 nan 8.150 nan 0.000 0.494 83 L N -1.915 119.344 121.223 0.061 0.000 7.103 83 L HA -0.227 4.113 4.340 -0.000 0.000 0.158 83 L C 0.575 177.479 176.870 0.057 0.000 1.238 83 L CA 1.515 56.404 54.840 0.082 0.000 1.517 83 L CB -2.330 39.776 42.059 0.078 0.000 2.647 83 L HN 1.700 nan 8.230 nan 0.000 1.080 84 V N -0.500 119.444 119.914 0.051 0.000 3.708 84 V HA -0.211 3.909 4.120 -0.000 0.000 0.505 84 V C 1.221 177.337 176.094 0.037 0.000 0.682 84 V CA 1.109 63.431 62.300 0.037 0.000 2.034 84 V CB -0.834 31.004 31.823 0.026 0.000 2.447 84 V HN 1.010 nan 8.190 nan 0.000 0.509 85 D N 5.035 125.456 120.400 0.035 0.000 2.097 85 D HA -0.029 4.611 4.640 -0.000 0.000 0.195 85 D C 0.245 176.559 176.300 0.024 0.000 0.989 85 D CA 2.200 56.218 54.000 0.031 0.000 0.827 85 D CB -0.467 40.349 40.800 0.027 0.000 0.966 85 D HN 0.610 nan 8.370 nan 0.000 0.456 86 P HA -0.040 nan 4.420 nan 0.000 0.202 86 P C 0.735 178.043 177.300 0.015 0.000 1.149 86 P CA 1.842 64.951 63.100 0.015 0.000 0.931 86 P CB 0.203 31.911 31.700 0.014 0.000 0.762 87 E N -4.353 115.856 120.200 0.014 0.000 2.094 87 E HA 0.025 4.375 4.350 -0.000 0.000 0.254 87 E C -0.232 176.374 176.600 0.010 0.000 1.086 87 E CA 0.670 57.077 56.400 0.012 0.000 1.741 87 E CB -0.199 29.507 29.700 0.009 0.000 3.572 87 E HN 0.291 nan 8.360 nan 0.000 0.995 88 T N -1.781 112.779 114.554 0.010 0.000 2.831 88 T HA 0.697 5.047 4.350 -0.000 0.000 0.287 88 T C 0.623 175.329 174.700 0.009 0.000 1.070 88 T CA -0.373 61.732 62.100 0.008 0.000 1.010 88 T CB 1.377 70.249 68.868 0.006 0.000 1.264 88 T HN 0.829 nan 8.240 nan 0.000 0.532 89 G N 0.900 109.705 108.800 0.008 0.000 2.999 89 G HA2 0.202 4.162 3.960 -0.000 0.000 0.686 89 G HA3 0.202 4.162 3.960 -0.000 0.000 0.686 89 G C -0.633 174.273 174.900 0.010 0.000 1.551 89 G CA -0.197 44.907 45.100 0.008 0.000 1.126 89 G HN 1.409 nan 8.290 nan 0.000 0.603 90 K N -1.423 118.982 120.400 0.008 0.000 7.076 90 K HA 0.092 4.412 4.320 -0.000 0.000 0.747 90 K C 0.850 177.456 176.600 0.010 0.000 2.505 90 K CA 1.140 57.432 56.287 0.008 0.000 1.814 90 K CB -1.603 30.902 32.500 0.008 0.000 2.142 90 K HN 2.252 nan 8.250 nan 0.000 0.274 91 A N 2.408 125.233 122.820 0.007 0.000 2.311 91 A HA 0.556 4.876 4.320 -0.000 0.000 0.269 91 A C 1.436 179.025 177.584 0.008 0.000 1.514 91 A CA 1.608 53.650 52.037 0.008 0.000 0.827 91 A CB -0.074 18.926 19.000 0.000 0.000 1.358 91 A HN 1.205 nan 8.150 nan 0.000 0.549 92 T N -4.502 110.052 114.554 -0.000 0.000 3.265 92 T HA 0.166 4.516 4.350 -0.000 0.000 0.263 92 T C 0.706 175.376 174.700 -0.051 0.000 0.862 92 T CA 0.069 62.164 62.100 -0.007 0.000 0.900 92 T CB -0.307 68.576 68.868 0.024 0.000 1.260 92 T HN 0.504 nan 8.240 nan 0.000 0.547 93 R N 2.065 122.518 120.500 -0.079 0.000 2.842 93 R HA 0.384 4.724 4.340 -0.000 0.000 0.260 93 R C -1.150 175.099 176.300 -0.085 0.000 1.495 93 R CA 0.229 56.252 56.100 -0.129 0.000 1.024 93 R CB -0.784 29.441 30.300 -0.124 0.000 1.147 93 R HN 0.301 nan 8.270 nan 0.000 0.553 94 V N 3.667 123.535 119.914 -0.078 0.000 2.925 94 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 94 V C -0.864 175.200 176.094 -0.049 0.000 1.104 94 V CA -1.117 61.155 62.300 -0.048 0.000 0.954 94 V CB 2.480 34.286 31.823 -0.029 0.000 1.022 94 V HN 0.680 nan 8.190 nan 0.000 0.427 95 R N 1.620 122.099 120.500 -0.034 0.000 2.548 95 R HA 0.588 4.928 4.340 -0.000 0.000 0.280 95 R C -1.037 175.256 176.300 -0.012 0.000 1.061 95 R CA -0.926 55.160 56.100 -0.024 0.000 0.915 95 R CB 1.785 32.068 30.300 -0.028 0.000 1.210 95 R HN 0.510 nan 8.270 nan 0.000 0.442 96 K N 1.992 122.389 120.400 -0.005 0.000 2.518 96 K HA -0.095 4.225 4.320 -0.000 0.000 0.276 96 K C 0.039 176.638 176.600 -0.002 0.000 0.974 96 K CA 0.381 56.667 56.287 -0.002 0.000 0.986 96 K CB 0.592 33.093 32.500 0.002 0.000 0.901 96 K HN 0.684 nan 8.250 nan 0.000 0.497 97 Q N 2.910 122.709 119.800 -0.002 0.000 3.254 97 Q HA 0.131 4.471 4.340 -0.000 0.000 0.315 97 Q C 0.013 176.013 176.000 0.000 0.000 1.405 97 Q CA 0.336 56.138 55.803 -0.001 0.000 0.966 97 Q CB -0.335 28.402 28.738 -0.002 0.000 1.706 97 Q HN 0.511 nan 8.270 nan 0.000 0.525 98 I N -0.215 120.356 120.570 0.002 0.000 4.026 98 I HA 0.081 4.251 4.170 -0.000 0.000 0.324 98 I C -0.076 176.044 176.117 0.004 0.000 1.474 98 I CA -0.610 60.692 61.300 0.003 0.000 1.107 98 I CB 0.484 38.486 38.000 0.004 0.000 1.345 98 I HN 0.224 nan 8.210 nan 0.000 0.531 99 V N 0.310 120.226 119.914 0.003 0.000 0.691 99 V HA -0.411 3.709 4.120 -0.000 0.000 0.092 99 V C 0.368 176.467 176.094 0.008 0.000 0.772 99 V CA 1.193 63.496 62.300 0.005 0.000 3.098 99 V CB -1.389 30.436 31.823 0.004 0.000 0.184 99 V HN 0.674 nan 8.190 nan 0.000 0.072 100 D N 0.434 120.839 120.400 0.009 0.000 2.737 100 D HA -0.112 4.528 4.640 -0.000 0.000 0.238 100 D C 0.915 177.226 176.300 0.018 0.000 1.157 100 D CA 1.556 55.563 54.000 0.011 0.000 0.694 100 D CB -1.373 39.433 40.800 0.010 0.000 1.021 100 D HN 1.336 nan 8.370 nan 0.000 0.420 101 G N 1.003 109.814 108.800 0.019 0.000 2.470 101 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 101 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 101 G C 1.495 176.419 174.900 0.042 0.000 1.121 101 G CA 1.028 46.145 45.100 0.029 0.000 0.766 101 G HN 0.588 nan 8.290 nan 0.000 0.553 102 K N 0.767 121.183 120.400 0.028 0.000 2.286 102 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 102 K C 0.668 177.285 176.600 0.027 0.000 1.045 102 K CA 1.535 57.836 56.287 0.022 0.000 0.935 102 K CB -0.244 32.261 32.500 0.009 0.000 0.737 102 K HN 0.493 nan 8.250 nan 0.000 0.460 103 K N 0.260 120.685 120.400 0.041 0.000 3.230 103 K HA 0.118 4.438 4.320 -0.000 0.000 0.193 103 K C -0.472 176.165 176.600 0.061 0.000 1.300 103 K CA -0.392 55.926 56.287 0.052 0.000 0.750 103 K CB -0.126 32.381 32.500 0.011 0.000 1.138 103 K HN 0.015 nan 8.250 nan 0.000 0.524 104 V N -0.661 119.297 119.914 0.075 0.000 2.872 104 V HA 0.218 4.338 4.120 -0.000 0.000 0.307 104 V C 0.925 177.053 176.094 0.058 0.000 1.072 104 V CA -0.262 62.066 62.300 0.047 0.000 1.148 104 V CB 0.832 32.671 31.823 0.026 0.000 0.954 104 V HN 0.624 nan 8.190 nan 0.000 0.490 105 R N 1.890 122.412 120.500 0.036 0.000 2.257 105 R HA 0.323 4.663 4.340 -0.000 0.000 0.195 105 R C -0.126 176.192 176.300 0.030 0.000 0.921 105 R CA 0.009 56.134 56.100 0.042 0.000 1.069 105 R CB 0.776 31.094 30.300 0.030 0.000 1.115 105 R HN 0.644 nan 8.270 nan 0.000 0.571 106 V N 2.297 122.219 119.914 0.014 0.000 2.432 106 V HA 0.307 4.427 4.120 -0.000 0.000 0.271 106 V C 0.695 176.788 176.094 -0.002 0.000 1.046 106 V CA -0.519 61.785 62.300 0.008 0.000 0.945 106 V CB 0.908 32.734 31.823 0.006 0.000 0.992 106 V HN 0.250 nan 8.190 nan 0.000 0.471 107 A N 5.639 128.461 122.820 0.003 0.000 2.372 107 A HA 0.667 4.987 4.320 -0.000 0.000 0.271 107 A C 0.877 178.459 177.584 -0.004 0.000 1.470 107 A CA 0.278 52.313 52.037 -0.003 0.000 0.827 107 A CB 0.059 19.065 19.000 0.011 0.000 1.405 107 A HN 1.172 nan 8.150 nan 0.000 0.536 108 V N -2.495 117.417 119.914 -0.003 0.000 3.930 108 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 108 V C 1.854 177.948 176.094 0.001 0.000 1.009 108 V CA 0.539 62.838 62.300 -0.002 0.000 1.018 108 V CB -1.225 30.598 31.823 -0.000 0.000 1.220 108 V HN 1.445 nan 8.190 nan 0.000 0.448 109 A N -0.310 122.511 122.820 0.001 0.000 1.834 109 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 109 A C 2.201 179.788 177.584 0.005 0.000 1.203 109 A CA 2.556 54.595 52.037 0.002 0.000 0.621 109 A CB -1.295 17.706 19.000 0.002 0.000 0.841 109 A HN 1.264 nan 8.150 nan 0.000 0.446 110 S N 0.072 115.776 115.700 0.006 0.000 2.767 110 S HA 0.405 4.875 4.470 -0.000 0.000 0.253 110 S C 0.648 175.255 174.600 0.012 0.000 1.082 110 S CA 0.209 58.414 58.200 0.008 0.000 1.148 110 S CB -1.333 61.872 63.200 0.008 0.000 0.808 110 S HN 0.779 nan 8.310 nan 0.000 0.466 111 G N 0.837 109.644 108.800 0.011 0.000 2.511 111 G HA2 0.487 4.447 3.960 -0.000 0.000 0.316 111 G HA3 0.487 4.447 3.960 -0.000 0.000 0.316 111 G C -0.876 174.035 174.900 0.018 0.000 1.210 111 G CA -0.724 44.385 45.100 0.016 0.000 0.969 111 G HN 0.461 nan 8.290 nan 0.000 0.492 112 K N -1.476 118.939 120.400 0.025 0.000 2.281 112 K HA 0.488 4.808 4.320 -0.000 0.000 0.242 112 K C -0.162 176.455 176.600 0.029 0.000 0.971 112 K CA -0.593 55.710 56.287 0.027 0.000 0.834 112 K CB 2.007 34.527 32.500 0.032 0.000 1.181 112 K HN 0.343 nan 8.250 nan 0.000 0.435 113 T N 2.805 117.374 114.554 0.024 0.000 3.264 113 T HA 0.318 4.668 4.350 -0.000 0.000 0.257 113 T C -0.590 174.127 174.700 0.028 0.000 0.976 113 T CA -0.297 61.818 62.100 0.024 0.000 0.908 113 T CB -0.769 68.108 68.868 0.016 0.000 1.082 113 T HN 0.469 nan 8.240 nan 0.000 0.567 114 I N 0.000 120.591 120.570 0.035 0.000 2.984 114 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 114 I CA 0.000 61.319 61.300 0.032 0.000 1.566 114 I CB 0.000 38.010 38.000 0.017 0.000 1.214 114 I HN 0.000 nan 8.210 nan 0.000 0.494