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 2bym_1_D DATA FIRST_RESID 12 DATA SEQUENCE NAVIGRLIKE ALPESASVSK EARAAIARAA SVFAIFVTSS STALAHKQNH DATA SEQUENCE KTITAKDILQ TLTELDFESF VPSLTQDLEV YRKVVK 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.507 175.510 -0.005 0.000 1.280 12 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 12 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 13 A N -0.789 122.027 122.820 -0.006 0.000 2.150 13 A HA 0.571 4.891 4.320 -0.000 0.000 0.191 13 A C 1.934 179.512 177.584 -0.009 0.000 1.591 13 A CA 1.430 53.463 52.037 -0.007 0.000 1.142 13 A CB -0.316 18.681 19.000 -0.005 0.000 1.326 13 A HN 1.111 nan 8.150 nan 0.000 0.470 14 V N 0.584 120.492 119.914 -0.009 0.000 2.453 14 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 14 V C 2.003 178.087 176.094 -0.017 0.000 1.048 14 V CA 2.207 64.499 62.300 -0.012 0.000 1.049 14 V CB -0.402 31.415 31.823 -0.011 0.000 0.672 14 V HN 0.517 nan 8.190 nan 0.000 0.457 15 I N 0.930 121.491 120.570 -0.016 0.000 2.361 15 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 15 I C 2.551 178.656 176.117 -0.021 0.000 1.133 15 I CA 1.384 62.672 61.300 -0.021 0.000 1.413 15 I CB -0.909 37.082 38.000 -0.016 0.000 1.073 15 I HN 0.473 nan 8.210 nan 0.000 0.424 16 G N 0.785 109.576 108.800 -0.016 0.000 2.418 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 16 G C 1.815 176.705 174.900 -0.018 0.000 1.158 16 G CA 0.440 45.531 45.100 -0.015 0.000 0.771 16 G HN 0.299 nan 8.290 nan 0.000 0.545 17 R N -0.656 119.833 120.500 -0.019 0.000 2.062 17 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 17 R C 2.529 178.813 176.300 -0.028 0.000 1.136 17 R CA 0.860 56.947 56.100 -0.021 0.000 0.948 17 R CB -0.556 29.732 30.300 -0.019 0.000 0.845 17 R HN 0.236 nan 8.270 nan 0.000 0.430 18 L N 0.823 122.026 121.223 -0.034 0.000 2.079 18 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 18 L C 2.219 179.061 176.870 -0.047 0.000 1.081 18 L CA 1.587 56.399 54.840 -0.047 0.000 0.752 18 L CB -0.452 41.573 42.059 -0.056 0.000 0.896 18 L HN 0.192 nan 8.230 nan 0.000 0.433 19 I N -0.875 119.672 120.570 -0.038 0.000 2.202 19 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 19 I C 2.308 178.409 176.117 -0.028 0.000 1.091 19 I CA 1.242 62.522 61.300 -0.034 0.000 1.368 19 I CB -0.263 37.721 38.000 -0.026 0.000 1.058 19 I HN 0.243 nan 8.210 nan 0.000 0.410 20 K N 0.633 121.019 120.400 -0.024 0.000 2.155 20 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 20 K C 1.816 178.403 176.600 -0.022 0.000 1.052 20 K CA 1.060 57.335 56.287 -0.020 0.000 0.948 20 K CB -0.072 32.418 32.500 -0.016 0.000 0.728 20 K HN 0.367 nan 8.250 nan 0.000 0.448 21 E N 0.363 120.546 120.200 -0.027 0.000 2.338 21 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 21 E C 1.713 178.294 176.600 -0.032 0.000 1.007 21 E CA 0.745 57.128 56.400 -0.029 0.000 0.849 21 E CB 0.079 29.758 29.700 -0.035 0.000 0.774 21 E HN 0.313 nan 8.360 nan 0.000 0.506 22 A N 0.692 123.491 122.820 -0.034 0.000 2.044 22 A HA 0.117 4.437 4.320 -0.000 0.000 0.213 22 A C 1.075 178.646 177.584 -0.022 0.000 1.169 22 A CA 0.087 52.104 52.037 -0.034 0.000 0.724 22 A CB 0.116 19.090 19.000 -0.043 0.000 0.840 22 A HN 0.025 nan 8.150 nan 0.000 0.463 23 L N 0.451 121.663 121.223 -0.019 0.000 2.421 23 L HA 0.340 4.680 4.340 -0.000 0.000 0.263 23 L C -2.084 174.780 176.870 -0.010 0.000 1.122 23 L CA -2.089 52.744 54.840 -0.012 0.000 0.804 23 L CB 0.007 42.059 42.059 -0.011 0.000 1.150 23 L HN 0.036 nan 8.230 nan 0.000 0.457 24 P HA -0.053 nan 4.420 nan 0.000 0.273 24 P C -0.570 176.726 177.300 -0.006 0.000 1.252 24 P CA -0.372 62.724 63.100 -0.006 0.000 0.809 24 P CB 0.355 32.053 31.700 -0.003 0.000 1.017 25 E N 0.214 120.411 120.200 -0.005 0.000 2.366 25 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 25 E C -0.167 176.431 176.600 -0.004 0.000 1.015 25 E CA 0.432 56.829 56.400 -0.005 0.000 0.906 25 E CB -0.272 29.426 29.700 -0.004 0.000 0.979 25 E HN 0.417 nan 8.360 nan 0.000 0.443 26 S N 0.678 116.375 115.700 -0.005 0.000 2.929 26 S HA -0.268 4.202 4.470 -0.000 0.000 0.271 26 S C 0.293 174.890 174.600 -0.004 0.000 1.295 26 S CA 0.695 58.893 58.200 -0.004 0.000 1.277 26 S CB -1.682 61.516 63.200 -0.003 0.000 1.557 26 S HN 0.892 nan 8.310 nan 0.000 0.666 27 A N 1.420 124.237 122.820 -0.005 0.000 2.492 27 A HA 0.577 4.897 4.320 -0.000 0.000 0.236 27 A C 0.670 178.251 177.584 -0.005 0.000 1.078 27 A CA 0.708 52.743 52.037 -0.005 0.000 0.773 27 A CB 0.262 19.259 19.000 -0.005 0.000 1.023 27 A HN 1.399 nan 8.150 nan 0.000 0.504 28 S N -0.945 114.752 115.700 -0.005 0.000 2.595 28 S HA 0.732 5.202 4.470 -0.000 0.000 0.281 28 S C -1.008 173.589 174.600 -0.005 0.000 1.117 28 S CA -0.674 57.523 58.200 -0.005 0.000 0.873 28 S CB 1.562 64.759 63.200 -0.004 0.000 1.108 28 S HN 1.022 nan 8.310 nan 0.000 0.477 29 V N 2.310 122.221 119.914 -0.006 0.000 2.588 29 V HA 0.663 4.783 4.120 -0.000 0.000 0.304 29 V C 0.537 176.629 176.094 -0.005 0.000 1.042 29 V CA -0.582 61.715 62.300 -0.006 0.000 0.877 29 V CB 1.673 33.492 31.823 -0.008 0.000 0.996 29 V HN 1.178 nan 8.190 nan 0.000 0.425 30 S N 4.144 119.842 115.700 -0.004 0.000 2.617 30 S HA 0.311 4.781 4.470 -0.000 0.000 0.259 30 S C 0.917 175.516 174.600 -0.003 0.000 1.301 30 S CA -0.281 57.917 58.200 -0.003 0.000 0.984 30 S CB 0.892 64.091 63.200 -0.002 0.000 0.954 30 S HN 0.669 nan 8.310 nan 0.000 0.572 31 K N 0.480 120.879 120.400 -0.003 0.000 2.025 31 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 31 K C 2.094 178.692 176.600 -0.002 0.000 1.049 31 K CA 1.686 57.971 56.287 -0.003 0.000 0.933 31 K CB -0.336 32.163 32.500 -0.002 0.000 0.714 31 K HN 0.628 nan 8.250 nan 0.000 0.438 32 E N 0.633 120.832 120.200 -0.002 0.000 2.160 32 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 32 E C 1.739 178.338 176.600 -0.001 0.000 0.991 32 E CA 1.327 57.726 56.400 -0.001 0.000 0.810 32 E CB -0.173 29.527 29.700 -0.001 0.000 0.742 32 E HN 0.342 nan 8.360 nan 0.000 0.466 33 A N 0.599 123.418 122.820 -0.002 0.000 1.930 33 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 33 A C 2.001 179.582 177.584 -0.005 0.000 1.176 33 A CA 1.093 53.128 52.037 -0.003 0.000 0.632 33 A CB -0.180 18.818 19.000 -0.003 0.000 0.819 33 A HN 0.069 nan 8.150 nan 0.000 0.445 34 R N -0.344 120.153 120.500 -0.005 0.000 2.075 34 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 34 R C 2.451 178.748 176.300 -0.005 0.000 1.126 34 R CA 1.132 57.228 56.100 -0.007 0.000 0.963 34 R CB -0.427 29.869 30.300 -0.007 0.000 0.858 34 R HN 0.484 nan 8.270 nan 0.000 0.435 35 A N 1.400 124.218 122.820 -0.003 0.000 1.902 35 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 35 A C 2.372 179.956 177.584 0.000 0.000 1.181 35 A CA 1.612 53.649 52.037 -0.001 0.000 0.623 35 A CB -0.578 18.422 19.000 -0.000 0.000 0.818 35 A HN 0.380 nan 8.150 nan 0.000 0.443 36 A N -0.219 122.601 122.820 -0.000 0.000 1.969 36 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 36 A C 2.032 179.617 177.584 0.001 0.000 1.169 36 A CA 1.442 53.480 52.037 0.001 0.000 0.635 36 A CB -0.550 18.450 19.000 0.001 0.000 0.810 36 A HN 0.504 nan 8.150 nan 0.000 0.445 37 I N -0.600 119.968 120.570 -0.004 0.000 2.617 37 I HA -0.150 4.020 4.170 -0.000 0.000 0.256 37 I C 2.752 178.865 176.117 -0.007 0.000 1.167 37 I CA 0.739 62.033 61.300 -0.010 0.000 1.469 37 I CB -0.156 37.833 38.000 -0.019 0.000 1.098 37 I HN 0.341 nan 8.210 nan 0.000 0.436 38 A N 0.973 123.792 122.820 -0.002 0.000 1.930 38 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 38 A C 2.406 179.999 177.584 0.014 0.000 1.176 38 A CA 0.920 52.960 52.037 0.003 0.000 0.632 38 A CB -0.300 18.701 19.000 0.002 0.000 0.819 38 A HN 0.252 nan 8.150 nan 0.000 0.445 39 R N -0.414 120.094 120.500 0.013 0.000 2.073 39 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 39 R C 2.481 178.799 176.300 0.030 0.000 1.120 39 R CA 1.141 57.252 56.100 0.018 0.000 0.967 39 R CB -0.481 29.826 30.300 0.011 0.000 0.862 39 R HN 0.493 nan 8.270 nan 0.000 0.436 40 A N 1.663 124.499 122.820 0.027 0.000 1.855 40 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 40 A C 2.411 180.043 177.584 0.080 0.000 1.191 40 A CA 1.625 53.688 52.037 0.043 0.000 0.613 40 A CB -0.678 18.336 19.000 0.024 0.000 0.829 40 A HN 0.354 nan 8.150 nan 0.000 0.442 41 A N -0.760 122.088 122.820 0.047 0.000 2.084 41 A HA -0.082 4.238 4.320 -0.000 0.000 0.221 41 A C 2.362 180.039 177.584 0.156 0.000 1.161 41 A CA 2.122 54.203 52.037 0.072 0.000 0.653 41 A CB -0.644 18.362 19.000 0.011 0.000 0.802 41 A HN 0.446 nan 8.150 nan 0.000 0.457 42 S N -0.953 114.810 115.700 0.105 0.000 2.362 42 S HA -0.055 4.415 4.470 -0.000 0.000 0.221 42 S C 1.898 176.562 174.600 0.107 0.000 1.032 42 S CA 1.118 59.374 58.200 0.093 0.000 0.973 42 S CB -0.273 62.959 63.200 0.053 0.000 0.849 42 S HN 0.352 nan 8.310 nan 0.000 0.465 43 V N 1.676 121.652 119.914 0.103 0.000 2.343 43 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 43 V C 1.910 178.102 176.094 0.164 0.000 1.051 43 V CA 1.822 64.174 62.300 0.086 0.000 1.036 43 V CB -0.732 31.110 31.823 0.033 0.000 0.654 43 V HN 0.547 nan 8.190 nan 0.000 0.451 44 F N 1.642 121.633 119.950 0.069 0.000 2.126 44 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 44 F C 2.218 178.092 175.800 0.124 0.000 1.096 44 F CA 1.593 59.666 58.000 0.122 0.000 1.255 44 F CB -0.447 38.569 39.000 0.026 0.000 0.997 44 F HN 0.075 nan 8.300 nan 0.000 0.479 45 A N 0.659 123.550 122.820 0.120 0.000 1.898 45 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 45 A C 2.261 179.820 177.584 -0.042 0.000 1.181 45 A CA 1.780 53.813 52.037 -0.006 0.000 0.620 45 A CB -1.089 17.968 19.000 0.095 0.000 0.819 45 A HN 0.508 nan 8.150 nan 0.000 0.442 46 I N -2.027 118.561 120.570 0.031 0.000 2.286 46 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 46 I C 2.370 178.535 176.117 0.080 0.000 1.104 46 I CA 1.152 62.478 61.300 0.043 0.000 1.397 46 I CB -0.414 37.622 38.000 0.059 0.000 1.072 46 I HN 0.452 nan 8.210 nan 0.000 0.417 47 F N 1.500 121.389 119.950 -0.101 0.000 2.046 47 F HA -0.279 4.248 4.527 0.000 0.000 0.297 47 F C 2.568 178.274 175.800 -0.156 0.000 1.123 47 F CA 1.528 59.466 58.000 -0.103 0.000 1.199 47 F CB 0.010 38.960 39.000 -0.083 0.000 0.972 47 F HN -0.246 nan 8.300 nan 0.000 0.474 48 V N 0.044 119.790 119.914 -0.280 0.000 2.332 48 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 48 V C 2.231 178.182 176.094 -0.239 0.000 1.055 48 V CA 2.472 64.531 62.300 -0.401 0.000 1.038 48 V CB -1.018 30.481 31.823 -0.540 0.000 0.651 48 V HN 0.465 nan 8.190 nan 0.000 0.450 49 T N -1.111 113.352 114.554 -0.152 0.000 2.746 49 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 49 T C 2.103 176.759 174.700 -0.072 0.000 1.039 49 T CA 1.861 63.908 62.100 -0.089 0.000 1.142 49 T CB -0.268 68.570 68.868 -0.049 0.000 0.866 49 T HN 0.480 nan 8.240 nan 0.000 0.444 50 S N 0.300 115.964 115.700 -0.059 0.000 2.428 50 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 50 S C 2.275 176.828 174.600 -0.077 0.000 1.014 50 S CA 1.161 59.340 58.200 -0.034 0.000 0.957 50 S CB -0.254 62.966 63.200 0.034 0.000 0.784 50 S HN 0.422 nan 8.310 nan 0.000 0.499 51 S N 0.661 116.258 115.700 -0.171 0.000 2.371 51 S HA 0.060 4.530 4.470 -0.000 0.000 0.221 51 S C 2.066 176.587 174.600 -0.132 0.000 1.036 51 S CA 0.837 58.918 58.200 -0.199 0.000 0.965 51 S CB -0.390 62.590 63.200 -0.366 0.000 0.845 51 S HN 0.509 nan 8.310 nan 0.000 0.475 52 S N 1.375 116.996 115.700 -0.130 0.000 2.419 52 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 52 S C 1.930 176.504 174.600 -0.043 0.000 1.019 52 S CA 1.361 59.512 58.200 -0.082 0.000 0.982 52 S CB -0.463 62.691 63.200 -0.077 0.000 0.789 52 S HN 0.544 nan 8.310 nan 0.000 0.490 53 T N 1.680 116.211 114.554 -0.038 0.000 2.851 53 T HA 0.120 4.470 4.350 -0.000 0.000 0.262 53 T C 2.151 176.862 174.700 0.019 0.000 1.043 53 T CA 0.978 63.074 62.100 -0.008 0.000 1.140 53 T CB -0.306 68.553 68.868 -0.015 0.000 0.872 53 T HN 0.442 nan 8.240 nan 0.000 0.446 54 A N 1.451 124.273 122.820 0.003 0.000 1.898 54 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 54 A C 2.189 179.780 177.584 0.013 0.000 1.181 54 A CA 1.076 53.134 52.037 0.034 0.000 0.620 54 A CB -0.766 18.235 19.000 0.000 0.000 0.819 54 A HN 0.382 nan 8.150 nan 0.000 0.442 55 L N -0.019 121.183 121.223 -0.034 0.000 2.017 55 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 55 L C 2.660 179.482 176.870 -0.081 0.000 1.073 55 L CA 2.252 57.054 54.840 -0.064 0.000 0.745 55 L CB -1.094 40.924 42.059 -0.068 0.000 0.894 55 L HN 0.353 nan 8.230 nan 0.000 0.432 56 A N -1.531 121.270 122.820 -0.033 0.000 1.933 56 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 56 A C 2.305 179.879 177.584 -0.016 0.000 1.175 56 A CA 1.782 53.806 52.037 -0.022 0.000 0.628 56 A CB -0.991 18.049 19.000 0.067 0.000 0.814 56 A HN 0.720 nan 8.150 nan 0.000 0.444 57 H N 0.231 119.261 119.070 -0.067 0.000 2.357 57 H HA -0.070 4.486 4.556 0.000 0.000 0.301 57 H C 1.938 177.218 175.328 -0.081 0.000 1.082 57 H CA 2.042 58.058 56.048 -0.053 0.000 1.342 57 H CB -0.216 29.526 29.762 -0.034 0.000 1.389 57 H HN 0.512 nan 8.280 nan 0.000 0.511 58 K N 0.270 120.515 120.400 -0.259 0.000 2.103 58 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 58 K C 1.779 178.212 176.600 -0.278 0.000 1.048 58 K CA 1.852 57.956 56.287 -0.304 0.000 0.930 58 K CB -0.002 32.388 32.500 -0.183 0.000 0.716 58 K HN 0.490 nan 8.250 nan 0.000 0.444 59 Q N 0.164 119.773 119.800 -0.319 0.000 2.482 59 Q HA 0.022 4.362 4.340 -0.000 0.000 0.209 59 Q C -0.169 175.652 176.000 -0.297 0.000 0.961 59 Q CA 0.016 55.570 55.803 -0.415 0.000 0.945 59 Q CB 0.128 28.345 28.738 -0.869 0.000 1.012 59 Q HN 0.339 nan 8.270 nan 0.000 0.515 60 N N 1.033 119.625 118.700 -0.180 0.000 2.758 60 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 60 N C -1.299 174.320 175.510 0.183 0.000 1.076 60 N CA 0.517 53.573 53.050 0.009 0.000 0.696 60 N CB -1.095 37.397 38.487 0.009 0.000 0.979 60 N HN 0.538 nan 8.380 nan 0.000 0.550 61 H N 0.006 119.103 119.070 0.046 0.000 2.496 61 H HA 0.197 4.753 4.556 -0.000 0.000 0.342 61 H C 1.095 176.450 175.328 0.045 0.000 1.170 61 H CA -0.624 55.446 56.048 0.036 0.000 1.274 61 H CB 1.505 31.281 29.762 0.024 0.000 1.538 61 H HN 0.045 nan 8.280 nan 0.000 0.542 62 K N 0.538 121.020 120.400 0.136 0.000 2.021 62 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 62 K C 0.269 176.908 176.600 0.064 0.000 1.047 62 K CA 0.977 57.308 56.287 0.074 0.000 0.943 62 K CB 0.228 32.747 32.500 0.031 0.000 0.725 62 K HN 0.423 nan 8.250 nan 0.000 0.439 63 T N 0.863 115.450 114.554 0.055 0.000 2.912 63 T HA 0.414 4.764 4.350 -0.000 0.000 0.288 63 T C 0.126 174.867 174.700 0.067 0.000 1.030 63 T CA -0.690 61.437 62.100 0.044 0.000 1.020 63 T CB 1.655 70.534 68.868 0.019 0.000 1.056 63 T HN -0.035 nan 8.240 nan 0.000 0.480 64 I N 2.043 122.643 120.570 0.050 0.000 2.696 64 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 64 I C 0.972 177.116 176.117 0.045 0.000 1.129 64 I CA -0.006 61.324 61.300 0.050 0.000 1.410 64 I CB 0.930 38.943 38.000 0.020 0.000 1.399 64 I HN 0.528 nan 8.210 nan 0.000 0.579 65 T N 2.725 117.312 114.554 0.054 0.000 2.916 65 T HA 0.547 4.897 4.350 -0.000 0.000 0.292 65 T C 0.756 175.475 174.700 0.031 0.000 1.055 65 T CA -0.105 62.021 62.100 0.044 0.000 1.009 65 T CB 1.776 70.681 68.868 0.061 0.000 1.118 65 T HN 0.638 nan 8.240 nan 0.000 0.497 66 A N 2.353 125.188 122.820 0.026 0.000 1.948 66 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 66 A C 2.137 179.737 177.584 0.026 0.000 1.177 66 A CA 1.810 53.859 52.037 0.020 0.000 0.636 66 A CB -0.721 18.295 19.000 0.026 0.000 0.815 66 A HN 0.921 nan 8.150 nan 0.000 0.449 67 K N -0.548 119.873 120.400 0.035 0.000 2.147 67 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 67 K C 1.241 177.856 176.600 0.025 0.000 1.049 67 K CA 1.410 57.718 56.287 0.035 0.000 0.936 67 K CB -0.211 32.317 32.500 0.047 0.000 0.722 67 K HN 0.433 nan 8.250 nan 0.000 0.446 68 D N 0.859 121.274 120.400 0.025 0.000 2.149 68 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 68 D C 1.840 178.130 176.300 -0.018 0.000 0.972 68 D CA 0.845 54.847 54.000 0.002 0.000 0.835 68 D CB -0.089 40.715 40.800 0.008 0.000 0.966 68 D HN 0.147 nan 8.370 nan 0.000 0.476 69 I N 0.428 120.992 120.570 -0.010 0.000 2.163 69 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 69 I C 2.300 178.418 176.117 0.002 0.000 1.081 69 I CA 0.742 62.030 61.300 -0.019 0.000 1.353 69 I CB -0.173 37.820 38.000 -0.011 0.000 1.054 69 I HN -0.029 nan 8.210 nan 0.000 0.407 70 L N -0.017 121.220 121.223 0.023 0.000 2.083 70 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 70 L C 2.647 179.532 176.870 0.026 0.000 1.083 70 L CA 1.204 56.070 54.840 0.043 0.000 0.752 70 L CB -0.605 41.483 42.059 0.048 0.000 0.899 70 L HN 0.375 nan 8.230 nan 0.000 0.433 71 Q N -0.456 119.347 119.800 0.005 0.000 2.245 71 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 71 Q C 2.104 178.085 176.000 -0.032 0.000 0.955 71 Q CA 1.490 57.287 55.803 -0.010 0.000 0.870 71 Q CB 0.090 28.819 28.738 -0.015 0.000 0.945 71 Q HN 0.456 nan 8.270 nan 0.000 0.461 72 T N 1.326 115.852 114.554 -0.048 0.000 2.904 72 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 72 T C 1.951 176.613 174.700 -0.062 0.000 1.059 72 T CA 0.481 62.526 62.100 -0.091 0.000 1.137 72 T CB -0.025 68.759 68.868 -0.140 0.000 0.879 72 T HN 0.205 nan 8.240 nan 0.000 0.467 73 L N 0.811 122.030 121.223 -0.006 0.000 2.083 73 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 73 L C 2.851 179.742 176.870 0.035 0.000 1.083 73 L CA 1.183 56.069 54.840 0.076 0.000 0.752 73 L CB -0.999 41.125 42.059 0.108 0.000 0.899 73 L HN 0.278 nan 8.230 nan 0.000 0.433 74 T N -0.768 113.784 114.554 -0.003 0.000 2.833 74 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 74 T C 1.560 176.221 174.700 -0.066 0.000 1.054 74 T CA 1.191 63.271 62.100 -0.032 0.000 1.135 74 T CB -0.156 68.702 68.868 -0.017 0.000 0.869 74 T HN 0.423 nan 8.240 nan 0.000 0.466 75 E N 0.492 120.653 120.200 -0.064 0.000 2.482 75 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 75 E C 1.406 177.951 176.600 -0.092 0.000 1.047 75 E CA 0.376 56.730 56.400 -0.077 0.000 0.869 75 E CB 0.011 29.662 29.700 -0.081 0.000 0.836 75 E HN 0.443 nan 8.360 nan 0.000 0.520 76 L N 0.026 121.191 121.223 -0.097 0.000 2.693 76 L HA 0.135 4.475 4.340 -0.000 0.000 0.235 76 L C -0.435 176.142 176.870 -0.488 0.000 1.127 76 L CA -0.075 54.692 54.840 -0.123 0.000 0.914 76 L CB 0.144 42.300 42.059 0.162 0.000 1.193 76 L HN -0.009 nan 8.230 nan 0.000 0.502 77 D N -0.849 119.319 120.400 -0.387 0.000 3.051 77 D HA -0.208 4.432 4.640 -0.000 0.000 0.218 77 D C -0.079 175.840 176.300 -0.634 0.000 1.129 77 D CA 0.904 54.632 54.000 -0.453 0.000 0.868 77 D CB -1.829 38.707 40.800 -0.441 0.000 1.100 77 D HN 0.241 nan 8.370 nan 0.000 0.429 78 F N 0.327 120.119 119.950 -0.262 0.000 2.963 78 F HA 0.280 4.807 4.527 -0.000 0.000 0.321 78 F C 1.621 177.187 175.800 -0.390 0.000 1.234 78 F CA -0.518 57.108 58.000 -0.622 0.000 1.296 78 F CB 0.284 38.620 39.000 -1.106 0.000 0.981 78 F HN -0.067 nan 8.300 nan 0.000 0.507 79 E N 0.184 120.350 120.200 -0.057 0.000 2.110 79 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 79 E C 2.237 178.911 176.600 0.123 0.000 0.988 79 E CA 1.587 58.004 56.400 0.028 0.000 0.804 79 E CB -0.100 29.600 29.700 0.001 0.000 0.745 79 E HN 0.454 nan 8.360 nan 0.000 0.458 80 S N 0.840 116.639 115.700 0.165 0.000 2.420 80 S HA -0.192 4.278 4.470 -0.000 0.000 0.237 80 S C 1.719 176.548 174.600 0.381 0.000 1.023 80 S CA 0.894 59.242 58.200 0.248 0.000 0.991 80 S CB -0.461 62.900 63.200 0.269 0.000 0.792 80 S HN 0.109 nan 8.310 nan 0.000 0.488 81 F N 1.876 121.893 119.950 0.111 0.000 2.146 81 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 81 F C 2.632 178.474 175.800 0.069 0.000 1.096 81 F CA -0.536 57.518 58.000 0.090 0.000 1.275 81 F CB -1.397 37.676 39.000 0.122 0.000 1.008 81 F HN 0.062 nan 8.300 nan 0.000 0.480 82 V N 1.118 121.199 119.914 0.277 0.000 2.250 82 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 82 V C -0.146 176.016 176.094 0.115 0.000 1.060 82 V CA 2.328 64.725 62.300 0.161 0.000 1.030 82 V CB -1.944 29.946 31.823 0.113 0.000 0.643 82 V HN 0.179 nan 8.190 nan 0.000 0.445 83 P HA -0.195 nan 4.420 nan 0.000 0.215 83 P C 2.170 179.508 177.300 0.063 0.000 1.157 83 P CA 2.364 65.507 63.100 0.073 0.000 0.874 83 P CB -0.151 31.591 31.700 0.069 0.000 0.790 84 S N -0.908 114.832 115.700 0.067 0.000 2.338 84 S HA -0.131 4.339 4.470 -0.000 0.000 0.218 84 S C 1.926 176.550 174.600 0.040 0.000 1.032 84 S CA 1.136 59.359 58.200 0.038 0.000 0.999 84 S CB -1.266 61.940 63.200 0.011 0.000 0.905 84 S HN -0.037 nan 8.310 nan 0.000 0.439 85 L N 0.956 122.216 121.223 0.062 0.000 2.189 85 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 85 L C 2.702 179.604 176.870 0.053 0.000 1.097 85 L CA 1.551 56.426 54.840 0.059 0.000 0.764 85 L CB -0.917 41.201 42.059 0.099 0.000 0.900 85 L HN 0.417 nan 8.230 nan 0.000 0.436 86 T N -1.597 112.992 114.554 0.058 0.000 2.857 86 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 86 T C 1.840 176.569 174.700 0.048 0.000 1.048 86 T CA 0.999 63.130 62.100 0.052 0.000 1.139 86 T CB -0.025 68.873 68.868 0.051 0.000 0.874 86 T HN 0.356 nan 8.240 nan 0.000 0.455 87 Q N 0.601 120.427 119.800 0.043 0.000 2.119 87 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 87 Q C 1.542 177.570 176.000 0.046 0.000 0.972 87 Q CA 1.423 57.249 55.803 0.039 0.000 0.847 87 Q CB -0.035 28.721 28.738 0.030 0.000 0.903 87 Q HN 0.368 nan 8.270 nan 0.000 0.433 88 D N 0.421 120.846 120.400 0.043 0.000 2.178 88 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 88 D C 1.887 178.238 176.300 0.086 0.000 0.980 88 D CA 0.715 54.745 54.000 0.050 0.000 0.842 88 D CB -0.083 40.731 40.800 0.023 0.000 0.948 88 D HN 0.290 nan 8.370 nan 0.000 0.472 89 L N 0.638 121.907 121.223 0.077 0.000 2.056 89 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 89 L C 2.284 179.242 176.870 0.146 0.000 1.078 89 L CA 1.197 56.104 54.840 0.113 0.000 0.749 89 L CB -0.196 41.909 42.059 0.077 0.000 0.901 89 L HN 0.019 nan 8.230 nan 0.000 0.433 90 E N -0.650 119.606 120.200 0.093 0.000 2.051 90 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 90 E C 2.189 178.830 176.600 0.068 0.000 0.991 90 E CA 1.362 57.804 56.400 0.070 0.000 0.799 90 E CB -0.116 29.612 29.700 0.047 0.000 0.748 90 E HN 0.250 nan 8.360 nan 0.000 0.449 91 V N 0.936 120.895 119.914 0.075 0.000 2.407 91 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 91 V C 2.098 178.239 176.094 0.078 0.000 1.055 91 V CA 1.873 64.210 62.300 0.062 0.000 1.049 91 V CB -0.634 31.226 31.823 0.062 0.000 0.662 91 V HN 0.308 nan 8.190 nan 0.000 0.455 92 Y N 1.606 121.910 120.300 0.007 0.000 2.128 92 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 92 Y C 2.668 178.571 175.900 0.006 0.000 1.154 92 Y CA 1.860 59.964 58.100 0.007 0.000 1.149 92 Y CB -0.269 38.196 38.460 0.009 0.000 0.976 92 Y HN 0.116 nan 8.280 nan 0.000 0.505 93 R N 0.124 120.588 120.500 -0.059 0.000 2.115 93 R HA -0.103 4.237 4.340 -0.000 0.000 0.226 93 R C 2.410 178.636 176.300 -0.123 0.000 1.100 93 R CA 1.335 57.357 56.100 -0.131 0.000 0.980 93 R CB -0.232 30.074 30.300 0.010 0.000 0.875 93 R HN 0.271 nan 8.270 nan 0.000 0.445 94 K N 0.989 121.347 120.400 -0.070 0.000 2.025 94 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 94 K C 2.082 178.634 176.600 -0.080 0.000 1.049 94 K CA 1.765 58.019 56.287 -0.055 0.000 0.933 94 K CB -0.032 32.454 32.500 -0.024 0.000 0.714 94 K HN 0.179 nan 8.250 nan 0.000 0.438 95 V N -1.254 118.601 119.914 -0.098 0.000 2.427 95 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 95 V C 2.056 178.063 176.094 -0.144 0.000 1.051 95 V CA 1.443 63.683 62.300 -0.100 0.000 1.048 95 V CB -0.441 31.334 31.823 -0.081 0.000 0.666 95 V HN 0.068 nan 8.190 nan 0.000 0.456 96 V N 0.779 120.544 119.914 -0.249 0.000 2.568 96 V HA -0.003 4.117 4.120 -0.000 0.000 0.253 96 V C 1.718 177.722 176.094 -0.150 0.000 1.072 96 V CA 2.338 64.476 62.300 -0.271 0.000 1.084 96 V CB -1.345 30.202 31.823 -0.461 0.000 0.676 96 V HN 0.964 nan 8.190 nan 0.000 0.469 97 K N 0.000 120.331 120.400 -0.116 0.000 2.780 97 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 97 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 97 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543