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 1id3_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYKPGTVA LREIRRFQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AIGALQESVE AYLVSLFEDT NLAAIHAKRV TIQKKEIKLA RRLRGER 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.311 177.300 0.018 0.000 1.155 38 P CA 0.000 63.109 63.100 0.015 0.000 0.800 38 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 39 H N 2.721 121.752 119.070 -0.065 0.000 2.467 39 H HA 0.664 5.220 4.556 -0.000 0.000 0.331 39 H C -0.807 174.450 175.328 -0.119 0.000 1.120 39 H CA -0.170 55.810 56.048 -0.113 0.000 1.270 39 H CB 2.026 31.709 29.762 -0.132 0.000 1.466 39 H HN 0.409 nan 8.280 nan 0.000 0.504 40 R N 4.537 124.569 120.500 -0.780 0.000 2.536 40 R HA 0.139 4.478 4.340 -0.000 0.000 0.269 40 R C -1.634 174.321 176.300 -0.575 0.000 1.113 40 R CA -0.601 55.217 56.100 -0.469 0.000 0.948 40 R CB 1.275 31.452 30.300 -0.205 0.000 1.237 40 R HN 0.536 nan 8.270 nan 0.000 0.441 41 Y N 2.514 122.681 120.300 -0.222 0.000 2.309 41 Y HA 0.168 4.718 4.550 -0.000 0.000 0.327 41 Y C 0.759 176.611 175.900 -0.081 0.000 1.172 41 Y CA 0.046 58.071 58.100 -0.126 0.000 1.280 41 Y CB 0.785 39.228 38.460 -0.028 0.000 1.234 41 Y HN 0.176 nan 8.280 nan 0.000 0.512 42 K N 3.841 124.310 120.400 0.116 0.000 2.469 42 K HA 0.063 4.383 4.320 -0.000 0.000 0.274 42 K C -2.480 174.158 176.600 0.063 0.000 0.983 42 K CA -1.526 54.796 56.287 0.058 0.000 0.974 42 K CB 0.044 32.575 32.500 0.051 0.000 0.913 42 K HN 0.379 nan 8.250 nan 0.000 0.493 43 P HA -0.004 nan 4.420 nan 0.000 0.258 43 P C 0.349 177.662 177.300 0.022 0.000 1.187 43 P CA 0.765 63.880 63.100 0.025 0.000 0.767 43 P CB 0.257 31.965 31.700 0.013 0.000 0.770 44 G N 2.212 111.022 108.800 0.017 0.000 2.130 44 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 44 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 44 G C 0.875 175.773 174.900 -0.004 0.000 0.999 44 G CA 0.315 45.417 45.100 0.003 0.000 0.686 44 G HN 0.468 nan 8.290 nan 0.000 0.515 45 T N -0.512 114.040 114.554 -0.003 0.000 3.023 45 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 45 T C 2.380 176.996 174.700 -0.141 0.000 1.050 45 T CA 1.211 63.289 62.100 -0.036 0.000 1.088 45 T CB 0.327 69.222 68.868 0.046 0.000 0.946 45 T HN 0.255 nan 8.240 nan 0.000 0.480 46 V N 1.604 121.428 119.914 -0.151 0.000 2.951 46 V HA 0.118 4.238 4.120 -0.000 0.000 0.255 46 V C 2.687 178.726 176.094 -0.093 0.000 1.088 46 V CA 0.997 63.186 62.300 -0.186 0.000 1.109 46 V CB -0.874 30.862 31.823 -0.146 0.000 0.724 46 V HN 0.443 nan 8.190 nan 0.000 0.471 47 A N 1.077 123.863 122.820 -0.056 0.000 1.834 47 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 47 A C 2.094 179.662 177.584 -0.027 0.000 1.203 47 A CA 2.162 54.182 52.037 -0.030 0.000 0.621 47 A CB -0.708 18.278 19.000 -0.024 0.000 0.841 47 A HN 0.422 nan 8.150 nan 0.000 0.446 48 L N -0.440 120.762 121.223 -0.036 0.000 2.012 48 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 48 L C 2.612 179.454 176.870 -0.047 0.000 1.073 48 L CA 2.256 57.077 54.840 -0.032 0.000 0.748 48 L CB -0.778 41.263 42.059 -0.030 0.000 0.891 48 L HN 0.544 nan 8.230 nan 0.000 0.431 49 R N 0.225 120.676 120.500 -0.081 0.000 2.119 49 R HA -0.231 4.109 4.340 -0.000 0.000 0.246 49 R C 2.160 178.402 176.300 -0.098 0.000 1.146 49 R CA 1.973 58.009 56.100 -0.106 0.000 0.962 49 R CB -0.241 29.961 30.300 -0.163 0.000 0.863 49 R HN 0.479 nan 8.270 nan 0.000 0.442 50 E N 0.084 120.249 120.200 -0.058 0.000 2.072 50 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 50 E C 2.126 178.780 176.600 0.090 0.000 0.982 50 E CA 1.390 57.794 56.400 0.006 0.000 0.803 50 E CB -0.094 29.676 29.700 0.118 0.000 0.755 50 E HN 0.439 nan 8.360 nan 0.000 0.453 51 I N 1.198 121.803 120.570 0.059 0.000 2.076 51 I HA -0.324 3.846 4.170 -0.000 0.000 0.237 51 I C 2.577 178.719 176.117 0.042 0.000 1.059 51 I CA 1.324 62.664 61.300 0.067 0.000 1.317 51 I CB -0.409 37.602 38.000 0.020 0.000 1.037 51 I HN 0.067 nan 8.210 nan 0.000 0.398 52 R N 0.363 120.858 120.500 -0.009 0.000 2.103 52 R HA -0.234 4.105 4.340 -0.000 0.000 0.242 52 R C 2.386 178.646 176.300 -0.066 0.000 1.142 52 R CA 1.553 57.634 56.100 -0.031 0.000 0.960 52 R CB -0.684 29.590 30.300 -0.043 0.000 0.858 52 R HN 0.441 nan 8.270 nan 0.000 0.439 53 R N 0.493 120.914 120.500 -0.133 0.000 2.073 53 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 53 R C 1.933 178.040 176.300 -0.322 0.000 1.134 53 R CA 1.575 57.511 56.100 -0.275 0.000 0.952 53 R CB -0.225 29.808 30.300 -0.445 0.000 0.850 53 R HN 0.178 nan 8.270 nan 0.000 0.433 54 F N 0.791 120.718 119.950 -0.039 0.000 2.456 54 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 54 F C 2.409 178.191 175.800 -0.030 0.000 1.104 54 F CA 0.700 58.679 58.000 -0.036 0.000 1.435 54 F CB 0.193 39.166 39.000 -0.045 0.000 1.078 54 F HN 0.103 nan 8.300 nan 0.000 0.546 55 Q N 0.043 119.915 119.800 0.120 0.000 2.311 55 Q HA -0.114 4.225 4.340 -0.000 0.000 0.203 55 Q C 1.861 177.883 176.000 0.037 0.000 0.954 55 Q CA 0.749 56.595 55.803 0.071 0.000 0.885 55 Q CB -0.065 28.699 28.738 0.043 0.000 0.963 55 Q HN 0.406 nan 8.270 nan 0.000 0.471 56 K N 0.801 121.207 120.400 0.009 0.000 2.155 56 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 56 K C 1.287 177.887 176.600 0.001 0.000 1.052 56 K CA 0.797 57.078 56.287 -0.009 0.000 0.948 56 K CB 0.164 32.641 32.500 -0.038 0.000 0.728 56 K HN 0.131 nan 8.250 nan 0.000 0.448 57 S N -0.346 115.364 115.700 0.017 0.000 2.686 57 S HA 0.171 4.640 4.470 -0.000 0.000 0.270 57 S C 0.653 175.287 174.600 0.057 0.000 1.194 57 S CA -0.218 58.003 58.200 0.034 0.000 0.990 57 S CB 1.551 64.777 63.200 0.044 0.000 1.029 57 S HN 0.219 nan 8.310 nan 0.000 0.560 58 T N -2.916 111.666 114.554 0.047 0.000 3.475 58 T HA 0.252 4.602 4.350 -0.000 0.000 0.310 58 T C -0.146 174.572 174.700 0.029 0.000 0.963 58 T CA -0.489 61.632 62.100 0.036 0.000 0.985 58 T CB -0.835 68.044 68.868 0.019 0.000 1.198 58 T HN 0.839 nan 8.240 nan 0.000 0.508 59 E N 1.622 121.851 120.200 0.049 0.000 2.383 59 E HA 0.474 4.823 4.350 -0.000 0.000 0.264 59 E C -0.265 176.346 176.600 0.018 0.000 1.050 59 E CA -0.856 55.566 56.400 0.037 0.000 0.896 59 E CB 0.902 30.642 29.700 0.066 0.000 0.982 59 E HN 0.334 nan 8.360 nan 0.000 0.424 60 L N 2.568 123.783 121.223 -0.014 0.000 2.461 60 L HA -0.022 4.317 4.340 -0.000 0.000 0.272 60 L C 0.977 177.817 176.870 -0.051 0.000 1.197 60 L CA -0.004 54.803 54.840 -0.055 0.000 0.836 60 L CB 0.388 42.395 42.059 -0.088 0.000 1.105 60 L HN 0.674 nan 8.230 nan 0.000 0.477 61 L N 3.293 124.464 121.223 -0.088 0.000 2.638 61 L HA 0.290 4.630 4.340 -0.000 0.000 0.232 61 L C 0.299 177.118 176.870 -0.086 0.000 1.099 61 L CA 0.032 54.810 54.840 -0.104 0.000 0.883 61 L CB 0.273 42.221 42.059 -0.185 0.000 1.136 61 L HN 0.448 nan 8.230 nan 0.000 0.492 62 I N 0.343 120.859 120.570 -0.090 0.000 2.353 62 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 62 I C 0.395 176.501 176.117 -0.018 0.000 0.992 62 I CA -0.827 60.446 61.300 -0.046 0.000 1.268 62 I CB 1.258 39.228 38.000 -0.051 0.000 1.387 62 I HN -0.014 nan 8.210 nan 0.000 0.478 63 R N 4.588 125.102 120.500 0.024 0.000 2.640 63 R HA -0.002 4.338 4.340 -0.000 0.000 0.270 63 R C 1.033 177.376 176.300 0.071 0.000 1.024 63 R CA 0.520 56.643 56.100 0.037 0.000 1.085 63 R CB 0.281 30.606 30.300 0.042 0.000 0.963 63 R HN 0.487 nan 8.270 nan 0.000 0.426 64 K N 2.178 122.614 120.400 0.060 0.000 2.025 64 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 64 K C 1.701 178.375 176.600 0.123 0.000 1.049 64 K CA 1.175 57.519 56.287 0.095 0.000 0.933 64 K CB -0.262 32.272 32.500 0.056 0.000 0.714 64 K HN 0.298 nan 8.250 nan 0.000 0.438 65 L N 1.919 123.188 121.223 0.078 0.000 1.970 65 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 65 L C -1.182 175.723 176.870 0.059 0.000 1.071 65 L CA 1.984 56.860 54.840 0.059 0.000 0.751 65 L CB -1.221 40.862 42.059 0.041 0.000 0.889 65 L HN 0.012 nan 8.230 nan 0.000 0.432 66 P HA -0.262 nan 4.420 nan 0.000 0.215 66 P C 1.751 179.077 177.300 0.044 0.000 1.163 66 P CA 1.817 64.949 63.100 0.053 0.000 0.894 66 P CB -0.312 31.431 31.700 0.071 0.000 0.791 67 F N 0.409 120.350 119.950 -0.015 0.000 2.069 67 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 67 F C 2.618 178.391 175.800 -0.045 0.000 1.113 67 F CA 1.947 59.931 58.000 -0.027 0.000 1.214 67 F CB -1.058 37.925 39.000 -0.030 0.000 0.978 67 F HN -0.125 nan 8.300 nan 0.000 0.474 68 Q N 0.303 120.099 119.800 -0.007 0.000 2.045 68 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 68 Q C 2.426 178.335 176.000 -0.152 0.000 0.991 68 Q CA 2.442 58.195 55.803 -0.085 0.000 0.851 68 Q CB -0.244 28.504 28.738 0.016 0.000 0.911 68 Q HN 0.386 nan 8.270 nan 0.000 0.418 69 R N -0.302 120.145 120.500 -0.089 0.000 2.103 69 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 69 R C 2.382 178.609 176.300 -0.121 0.000 1.132 69 R CA 1.585 57.643 56.100 -0.070 0.000 0.925 69 R CB -0.938 29.340 30.300 -0.038 0.000 0.842 69 R HN 0.324 nan 8.270 nan 0.000 0.430 70 L N 1.252 122.368 121.223 -0.179 0.000 2.021 70 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 70 L C 2.242 178.961 176.870 -0.253 0.000 1.074 70 L CA 1.648 56.363 54.840 -0.208 0.000 0.760 70 L CB -0.742 41.163 42.059 -0.257 0.000 0.889 70 L HN -0.000 nan 8.230 nan 0.000 0.433 71 V N -0.229 119.423 119.914 -0.437 0.000 2.324 71 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 71 V C 2.747 178.755 176.094 -0.144 0.000 1.060 71 V CA 2.289 64.347 62.300 -0.403 0.000 1.042 71 V CB -0.609 30.846 31.823 -0.614 0.000 0.650 71 V HN 0.487 nan 8.190 nan 0.000 0.450 72 R N -0.312 120.146 120.500 -0.070 0.000 2.062 72 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 72 R C 2.404 178.760 176.300 0.094 0.000 1.128 72 R CA 1.513 57.704 56.100 0.151 0.000 0.960 72 R CB -0.386 29.994 30.300 0.134 0.000 0.855 72 R HN 0.647 nan 8.270 nan 0.000 0.432 73 E N 1.206 121.413 120.200 0.011 0.000 2.070 73 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 73 E C 1.857 178.455 176.600 -0.003 0.000 1.004 73 E CA 1.495 57.891 56.400 -0.007 0.000 0.805 73 E CB -0.070 29.610 29.700 -0.034 0.000 0.744 73 E HN 0.306 nan 8.360 nan 0.000 0.451 74 I N 0.660 121.235 120.570 0.008 0.000 2.252 74 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 74 I C 2.533 178.731 176.117 0.134 0.000 1.102 74 I CA 0.959 62.285 61.300 0.042 0.000 1.385 74 I CB -0.355 37.683 38.000 0.063 0.000 1.064 74 I HN 0.215 nan 8.210 nan 0.000 0.414 75 A N -0.081 122.887 122.820 0.246 0.000 2.067 75 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 75 A C 2.174 179.882 177.584 0.206 0.000 1.158 75 A CA 1.346 53.620 52.037 0.396 0.000 0.661 75 A CB -0.473 18.809 19.000 0.469 0.000 0.801 75 A HN 0.389 nan 8.150 nan 0.000 0.452 76 Q N 0.573 120.416 119.800 0.072 0.000 2.112 76 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 76 Q C 1.013 176.958 176.000 -0.092 0.000 0.987 76 Q CA 2.093 57.893 55.803 -0.004 0.000 0.858 76 Q CB -0.322 28.405 28.738 -0.019 0.000 0.905 76 Q HN 0.584 nan 8.270 nan 0.000 0.420 77 D N -1.165 119.088 120.400 -0.246 0.000 2.351 77 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 77 D C 0.788 176.746 176.300 -0.571 0.000 0.968 77 D CA 0.812 54.542 54.000 -0.449 0.000 0.899 77 D CB -0.007 40.412 40.800 -0.635 0.000 0.907 77 D HN 0.367 nan 8.370 nan 0.000 0.514 78 F N -0.251 119.698 119.950 -0.002 0.000 2.553 78 F HA 0.268 4.795 4.527 0.000 0.000 0.282 78 F C 1.094 176.883 175.800 -0.018 0.000 1.089 78 F CA -0.127 57.869 58.000 -0.007 0.000 1.411 78 F CB 0.718 39.718 39.000 0.001 0.000 1.125 78 F HN -0.330 nan 8.300 nan 0.000 0.610 79 K N 0.395 120.875 120.400 0.133 0.000 2.569 79 K HA 0.267 4.586 4.320 -0.000 0.000 0.259 79 K C -0.891 175.713 176.600 0.008 0.000 0.932 79 K CA -0.494 55.823 56.287 0.050 0.000 0.833 79 K CB 1.587 34.108 32.500 0.035 0.000 1.340 79 K HN 0.025 nan 8.250 nan 0.000 0.429 80 T N -0.013 114.534 114.554 -0.010 0.000 2.874 80 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 80 T C -0.331 174.351 174.700 -0.032 0.000 0.994 80 T CA -0.380 61.708 62.100 -0.020 0.000 1.015 80 T CB 0.606 69.463 68.868 -0.019 0.000 1.028 80 T HN 0.692 nan 8.240 nan 0.000 0.523 81 D N 0.005 120.386 120.400 -0.031 0.000 2.697 81 D HA -0.128 4.512 4.640 -0.000 0.000 0.238 81 D C -0.776 175.482 176.300 -0.070 0.000 1.152 81 D CA 0.542 54.519 54.000 -0.038 0.000 0.666 81 D CB -1.369 39.413 40.800 -0.029 0.000 1.037 81 D HN 0.561 nan 8.370 nan 0.000 0.423 82 L N 0.167 121.326 121.223 -0.107 0.000 2.307 82 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 82 L C 0.999 177.711 176.870 -0.263 0.000 1.023 82 L CA -0.674 54.037 54.840 -0.215 0.000 0.810 82 L CB 1.411 43.281 42.059 -0.316 0.000 1.231 82 L HN -0.153 nan 8.230 nan 0.000 0.423 83 R N 2.789 123.137 120.500 -0.253 0.000 2.368 83 R HA 0.472 4.812 4.340 -0.000 0.000 0.302 83 R C -1.367 174.785 176.300 -0.245 0.000 1.002 83 R CA -0.431 55.572 56.100 -0.162 0.000 0.929 83 R CB 1.456 31.715 30.300 -0.068 0.000 1.073 83 R HN 0.366 nan 8.270 nan 0.000 0.464 84 F N 1.821 121.780 119.950 0.015 0.000 2.402 84 F HA 0.225 4.752 4.527 -0.000 0.000 0.355 84 F C 0.750 176.562 175.800 0.021 0.000 1.123 84 F CA -0.653 57.358 58.000 0.018 0.000 1.021 84 F CB 1.796 40.809 39.000 0.021 0.000 1.160 84 F HN 0.305 nan 8.300 nan 0.000 0.451 85 Q N 1.335 121.279 119.800 0.240 0.000 2.414 85 Q HA -0.055 4.285 4.340 -0.000 0.000 0.288 85 Q C 1.319 177.400 176.000 0.135 0.000 1.086 85 Q CA 0.244 56.133 55.803 0.143 0.000 0.943 85 Q CB 1.146 29.950 28.738 0.110 0.000 1.282 85 Q HN 0.828 nan 8.270 nan 0.000 0.438 86 S N 0.842 116.595 115.700 0.089 0.000 2.354 86 S HA -0.209 4.261 4.470 -0.000 0.000 0.219 86 S C 1.792 176.426 174.600 0.056 0.000 1.035 86 S CA 1.920 60.161 58.200 0.068 0.000 1.037 86 S CB -0.311 62.918 63.200 0.049 0.000 0.956 86 S HN 0.819 nan 8.310 nan 0.000 0.428 87 S N 2.219 117.949 115.700 0.049 0.000 2.392 87 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 87 S C 2.059 176.685 174.600 0.044 0.000 1.041 87 S CA 1.389 59.612 58.200 0.039 0.000 1.026 87 S CB -1.144 62.077 63.200 0.035 0.000 0.845 87 S HN 0.732 nan 8.310 nan 0.000 0.465 88 A N 1.529 124.391 122.820 0.070 0.000 1.978 88 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 88 A C 2.177 179.773 177.584 0.021 0.000 1.170 88 A CA 1.426 53.513 52.037 0.083 0.000 0.636 88 A CB -0.704 18.407 19.000 0.185 0.000 0.810 88 A HN 0.620 nan 8.150 nan 0.000 0.448 89 I N -1.059 119.507 120.570 -0.008 0.000 2.852 89 I HA -0.042 4.128 4.170 -0.000 0.000 0.264 89 I C 2.547 178.690 176.117 0.043 0.000 1.179 89 I CA 0.667 61.944 61.300 -0.038 0.000 1.480 89 I CB -0.399 37.566 38.000 -0.058 0.000 1.111 89 I HN 0.380 nan 8.210 nan 0.000 0.441 90 G N 0.974 109.787 108.800 0.022 0.000 2.404 90 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 90 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 90 G C 1.903 176.796 174.900 -0.011 0.000 1.174 90 G CA 0.807 45.907 45.100 0.000 0.000 0.780 90 G HN 0.433 nan 8.290 nan 0.000 0.537 91 A N 0.667 123.491 122.820 0.007 0.000 1.892 91 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 91 A C 2.469 180.058 177.584 0.008 0.000 1.188 91 A CA 1.596 53.637 52.037 0.007 0.000 0.631 91 A CB -0.512 18.499 19.000 0.019 0.000 0.822 91 A HN 0.372 nan 8.150 nan 0.000 0.447 92 L N -1.315 119.931 121.223 0.037 0.000 1.976 92 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 92 L C 2.966 179.864 176.870 0.048 0.000 1.071 92 L CA 2.041 56.936 54.840 0.093 0.000 0.746 92 L CB -0.649 41.514 42.059 0.173 0.000 0.890 92 L HN 0.609 nan 8.230 nan 0.000 0.432 93 Q N -0.176 119.556 119.800 -0.114 0.000 2.061 93 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 93 Q C 2.192 178.008 176.000 -0.307 0.000 0.984 93 Q CA 1.568 56.992 55.803 -0.631 0.000 0.846 93 Q CB 0.070 28.289 28.738 -0.864 0.000 0.902 93 Q HN 0.323 nan 8.270 nan 0.000 0.421 94 E N 0.201 120.302 120.200 -0.165 0.000 2.033 94 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 94 E C 2.168 178.737 176.600 -0.052 0.000 1.011 94 E CA 1.797 58.141 56.400 -0.092 0.000 0.815 94 E CB -0.380 29.289 29.700 -0.051 0.000 0.755 94 E HN 0.527 nan 8.360 nan 0.000 0.451 95 S N 0.510 116.195 115.700 -0.025 0.000 2.355 95 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 95 S C 2.290 176.917 174.600 0.045 0.000 1.031 95 S CA 1.405 59.612 58.200 0.012 0.000 0.993 95 S CB -0.764 62.442 63.200 0.010 0.000 0.859 95 S HN 0.128 nan 8.310 nan 0.000 0.453 96 V N 2.402 122.338 119.914 0.037 0.000 2.287 96 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 96 V C 2.602 178.761 176.094 0.109 0.000 1.053 96 V CA 2.498 64.860 62.300 0.103 0.000 1.027 96 V CB -0.807 31.105 31.823 0.150 0.000 0.646 96 V HN 0.597 nan 8.190 nan 0.000 0.447 97 E N 0.099 120.293 120.200 -0.011 0.000 2.038 97 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 97 E C 2.336 178.949 176.600 0.022 0.000 1.000 97 E CA 1.414 57.804 56.400 -0.018 0.000 0.803 97 E CB -0.506 29.139 29.700 -0.091 0.000 0.750 97 E HN 0.697 nan 8.360 nan 0.000 0.448 98 A N 1.291 124.125 122.820 0.024 0.000 1.903 98 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 98 A C 2.112 179.730 177.584 0.058 0.000 1.191 98 A CA 2.013 54.071 52.037 0.036 0.000 0.638 98 A CB -1.052 17.971 19.000 0.039 0.000 0.823 98 A HN 0.458 nan 8.150 nan 0.000 0.451 99 Y N 0.371 120.657 120.300 -0.022 0.000 2.097 99 Y HA -0.182 4.368 4.550 -0.000 0.000 0.282 99 Y C 2.009 177.881 175.900 -0.048 0.000 1.152 99 Y CA 1.935 60.017 58.100 -0.030 0.000 1.136 99 Y CB -0.486 37.956 38.460 -0.029 0.000 0.975 99 Y HN 0.217 nan 8.280 nan 0.000 0.498 100 L N -1.008 120.101 121.223 -0.189 0.000 2.042 100 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 100 L C 2.402 179.153 176.870 -0.200 0.000 1.076 100 L CA 1.272 55.922 54.840 -0.317 0.000 0.749 100 L CB -0.751 41.276 42.059 -0.055 0.000 0.893 100 L HN 0.170 nan 8.230 nan 0.000 0.432 101 V N -1.060 118.841 119.914 -0.021 0.000 2.295 101 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 101 V C 2.692 178.787 176.094 0.001 0.000 1.049 101 V CA 2.028 64.373 62.300 0.075 0.000 1.024 101 V CB -0.375 31.471 31.823 0.038 0.000 0.648 101 V HN 0.484 nan 8.190 nan 0.000 0.447 102 S N -0.158 115.492 115.700 -0.083 0.000 2.370 102 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 102 S C 1.954 176.460 174.600 -0.157 0.000 1.033 102 S CA 2.062 60.206 58.200 -0.093 0.000 1.011 102 S CB -0.376 62.776 63.200 -0.081 0.000 0.852 102 S HN 0.423 nan 8.310 nan 0.000 0.457 103 L N 0.503 121.521 121.223 -0.343 0.000 2.093 103 L HA 0.204 4.544 4.340 -0.000 0.000 0.208 103 L C 1.887 178.596 176.870 -0.269 0.000 1.085 103 L CA 1.715 56.316 54.840 -0.398 0.000 0.755 103 L CB -0.959 40.684 42.059 -0.693 0.000 0.904 103 L HN 0.428 nan 8.230 nan 0.000 0.435 104 F N 0.116 119.976 119.950 -0.151 0.000 2.234 104 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 104 F C 2.325 178.083 175.800 -0.070 0.000 1.087 104 F CA 1.226 59.167 58.000 -0.098 0.000 1.340 104 F CB -0.054 38.892 39.000 -0.090 0.000 1.031 104 F HN 0.214 nan 8.300 nan 0.000 0.500 105 E N 0.158 120.422 120.200 0.107 0.000 2.031 105 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 105 E C 1.709 178.325 176.600 0.028 0.000 0.994 105 E CA 1.401 57.833 56.400 0.054 0.000 0.800 105 E CB -0.287 29.427 29.700 0.025 0.000 0.752 105 E HN 0.358 nan 8.360 nan 0.000 0.447 106 D N 0.517 120.911 120.400 -0.009 0.000 2.123 106 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 106 D C 2.063 178.358 176.300 -0.009 0.000 0.992 106 D CA 1.578 55.564 54.000 -0.023 0.000 0.833 106 D CB -0.493 40.275 40.800 -0.054 0.000 0.954 106 D HN 0.147 nan 8.370 nan 0.000 0.455 107 T N 0.701 115.254 114.554 -0.001 0.000 2.684 107 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 107 T C 1.785 176.519 174.700 0.057 0.000 1.036 107 T CA 1.443 63.559 62.100 0.027 0.000 1.148 107 T CB -0.386 68.522 68.868 0.066 0.000 0.863 107 T HN 0.091 nan 8.240 nan 0.000 0.436 108 N N 0.780 119.524 118.700 0.074 0.000 2.120 108 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 108 N C 1.754 177.291 175.510 0.046 0.000 1.024 108 N CA 0.878 53.964 53.050 0.060 0.000 0.852 108 N CB -0.430 38.089 38.487 0.053 0.000 1.003 108 N HN 0.293 nan 8.380 nan 0.000 0.424 109 L N -0.210 121.034 121.223 0.035 0.000 2.042 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 109 L C 2.345 179.243 176.870 0.047 0.000 1.076 109 L CA 1.287 56.147 54.840 0.033 0.000 0.749 109 L CB -0.809 41.257 42.059 0.011 0.000 0.893 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 A N 0.208 123.046 122.820 0.031 0.000 1.883 110 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 110 A C 2.537 180.177 177.584 0.093 0.000 1.186 110 A CA 1.971 54.033 52.037 0.041 0.000 0.624 110 A CB -0.674 18.337 19.000 0.018 0.000 0.822 110 A HN 0.429 nan 8.150 nan 0.000 0.444 111 A N -0.334 122.528 122.820 0.070 0.000 1.902 111 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 111 A C 2.066 179.691 177.584 0.067 0.000 1.181 111 A CA 1.499 53.575 52.037 0.064 0.000 0.623 111 A CB -0.599 18.430 19.000 0.049 0.000 0.818 111 A HN 0.488 nan 8.150 nan 0.000 0.443 112 I N -1.138 119.474 120.570 0.069 0.000 2.614 112 I HA -0.223 3.947 4.170 -0.000 0.000 0.258 112 I C 2.284 178.451 176.117 0.084 0.000 1.189 112 I CA 1.452 62.788 61.300 0.060 0.000 1.462 112 I CB -0.301 37.730 38.000 0.052 0.000 1.092 112 I HN 0.543 nan 8.210 nan 0.000 0.442 113 H N 1.002 120.076 119.070 0.007 0.000 2.462 113 H HA 0.077 4.633 4.556 -0.000 0.000 0.292 113 H C 1.895 177.227 175.328 0.005 0.000 1.049 113 H CA 1.215 57.266 56.048 0.006 0.000 1.334 113 H CB 0.229 29.994 29.762 0.005 0.000 1.404 113 H HN 0.251 nan 8.280 nan 0.000 0.544 114 A N 0.282 123.119 122.820 0.028 0.000 2.411 114 A HA 0.180 4.500 4.320 -0.000 0.000 0.251 114 A C 0.558 178.122 177.584 -0.033 0.000 1.317 114 A CA 0.028 52.050 52.037 -0.025 0.000 0.904 114 A CB -0.427 18.592 19.000 0.032 0.000 0.993 114 A HN 0.497 nan 8.150 nan 0.000 0.504 115 K N -0.680 119.696 120.400 -0.040 0.000 3.035 115 K HA -0.206 4.114 4.320 -0.000 0.000 0.262 115 K C -0.008 176.587 176.600 -0.009 0.000 1.024 115 K CA 1.034 57.304 56.287 -0.028 0.000 0.748 115 K CB -1.119 31.356 32.500 -0.043 0.000 1.247 115 K HN 0.692 nan 8.250 nan 0.000 0.482 116 R N -0.731 119.772 120.500 0.005 0.000 2.960 116 R HA 0.514 4.853 4.340 -0.000 0.000 0.249 116 R C 0.868 177.176 176.300 0.014 0.000 1.192 116 R CA -0.211 55.894 56.100 0.010 0.000 1.035 116 R CB 1.420 31.730 30.300 0.015 0.000 1.234 116 R HN 0.063 nan 8.270 nan 0.000 0.493 117 V N -3.312 116.610 119.914 0.013 0.000 3.372 117 V HA 0.297 4.417 4.120 -0.000 0.000 0.304 117 V C -0.485 175.615 176.094 0.011 0.000 1.530 117 V CA -0.164 62.143 62.300 0.012 0.000 1.080 117 V CB 1.084 32.910 31.823 0.007 0.000 0.929 117 V HN 0.601 nan 8.190 nan 0.000 0.455 118 T N 4.051 118.614 114.554 0.014 0.000 2.792 118 T HA 0.681 5.031 4.350 -0.000 0.000 0.280 118 T C -0.089 174.626 174.700 0.025 0.000 0.990 118 T CA -0.173 61.935 62.100 0.013 0.000 0.960 118 T CB 1.864 70.738 68.868 0.011 0.000 0.939 118 T HN 0.558 nan 8.240 nan 0.000 0.439 119 I N 1.388 121.977 120.570 0.032 0.000 2.436 119 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 119 I C -0.002 176.148 176.117 0.055 0.000 1.083 119 I CA -0.478 60.856 61.300 0.057 0.000 1.372 119 I CB 0.328 38.388 38.000 0.099 0.000 1.408 119 I HN 0.488 nan 8.210 nan 0.000 0.516 120 Q N 4.634 124.463 119.800 0.048 0.000 2.194 120 Q HA 0.307 4.647 4.340 -0.000 0.000 0.245 120 Q C 0.877 176.903 176.000 0.043 0.000 0.993 120 Q CA -0.897 54.931 55.803 0.041 0.000 0.930 120 Q CB 1.899 30.656 28.738 0.031 0.000 1.238 120 Q HN 0.611 nan 8.270 nan 0.000 0.486 121 K N 1.293 121.714 120.400 0.035 0.000 2.063 121 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 121 K C 1.657 178.270 176.600 0.022 0.000 1.048 121 K CA 2.078 58.383 56.287 0.029 0.000 0.928 121 K CB -0.042 32.473 32.500 0.024 0.000 0.713 121 K HN 0.575 nan 8.250 nan 0.000 0.442 122 K N 0.069 120.482 120.400 0.022 0.000 2.360 122 K HA -0.148 4.172 4.320 -0.000 0.000 0.201 122 K C 1.424 178.036 176.600 0.020 0.000 1.046 122 K CA 1.374 57.672 56.287 0.020 0.000 0.940 122 K CB 0.079 32.592 32.500 0.022 0.000 0.748 122 K HN 0.075 nan 8.250 nan 0.000 0.465 123 E N 1.477 121.692 120.200 0.025 0.000 2.014 123 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 123 E C 2.172 178.774 176.600 0.003 0.000 0.980 123 E CA 1.093 57.507 56.400 0.024 0.000 0.807 123 E CB -0.441 29.284 29.700 0.041 0.000 0.770 123 E HN 0.341 nan 8.360 nan 0.000 0.451 124 I N 1.229 121.797 120.570 -0.004 0.000 2.143 124 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 124 I C 2.424 178.519 176.117 -0.036 0.000 1.068 124 I CA 1.452 62.723 61.300 -0.048 0.000 1.326 124 I CB -0.210 37.754 38.000 -0.059 0.000 1.028 124 I HN 0.061 nan 8.210 nan 0.000 0.412 125 K N 0.314 120.706 120.400 -0.014 0.000 2.020 125 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 125 K C 1.910 178.505 176.600 -0.009 0.000 1.050 125 K CA 1.618 57.900 56.287 -0.007 0.000 0.929 125 K CB -0.469 32.032 32.500 0.002 0.000 0.714 125 K HN 0.140 nan 8.250 nan 0.000 0.443 126 L N 0.243 121.462 121.223 -0.007 0.000 2.056 126 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 126 L C 1.979 178.835 176.870 -0.023 0.000 1.078 126 L CA 2.024 56.857 54.840 -0.012 0.000 0.749 126 L CB -0.958 41.096 42.059 -0.007 0.000 0.901 126 L HN 0.194 nan 8.230 nan 0.000 0.433 127 A N -0.058 122.744 122.820 -0.030 0.000 1.917 127 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 127 A C 2.418 179.980 177.584 -0.037 0.000 1.182 127 A CA 2.123 54.135 52.037 -0.042 0.000 0.633 127 A CB -0.549 18.414 19.000 -0.061 0.000 0.819 127 A HN 0.563 nan 8.150 nan 0.000 0.448 128 R N -1.712 118.770 120.500 -0.029 0.000 2.062 128 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 128 R C 2.417 178.717 176.300 -0.001 0.000 1.125 128 R CA 0.839 56.934 56.100 -0.008 0.000 0.966 128 R CB -0.379 29.922 30.300 0.002 0.000 0.861 128 R HN 0.311 nan 8.270 nan 0.000 0.433 129 R N 1.686 122.183 120.500 -0.006 0.000 2.105 129 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 129 R C 1.001 177.296 176.300 -0.008 0.000 1.135 129 R CA 1.255 57.352 56.100 -0.004 0.000 0.967 129 R CB -0.347 29.950 30.300 -0.005 0.000 0.861 129 R HN 0.225 nan 8.270 nan 0.000 0.442 130 L N 1.177 122.391 121.223 -0.015 0.000 2.934 130 L HA 0.242 4.582 4.340 -0.000 0.000 0.233 130 L C 0.824 177.686 176.870 -0.013 0.000 1.358 130 L CA 0.192 55.021 54.840 -0.019 0.000 1.233 130 L CB 0.128 42.167 42.059 -0.034 0.000 1.594 130 L HN 0.119 nan 8.230 nan 0.000 0.439 131 R N -1.019 119.479 120.500 -0.003 0.000 2.366 131 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 131 R C 1.161 177.469 176.300 0.012 0.000 0.861 131 R CA 0.458 56.563 56.100 0.007 0.000 1.226 131 R CB 1.004 31.314 30.300 0.017 0.000 1.693 131 R HN 0.434 nan 8.270 nan 0.000 0.451 132 G N 1.401 110.206 108.800 0.008 0.000 2.345 132 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 132 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 132 G C -0.179 174.726 174.900 0.009 0.000 1.058 132 G CA -0.080 45.023 45.100 0.007 0.000 0.632 132 G HN 0.279 nan 8.290 nan 0.000 0.508 133 E N 2.168 122.379 120.200 0.018 0.000 2.877 133 E HA 0.258 4.608 4.350 -0.000 0.000 0.230 133 E C 0.827 177.434 176.600 0.012 0.000 1.126 133 E CA 0.740 57.152 56.400 0.019 0.000 0.946 133 E CB -0.020 29.708 29.700 0.046 0.000 0.965 133 E HN 0.588 nan 8.360 nan 0.000 0.529 134 R N 0.000 120.503 120.500 0.006 0.000 2.786 134 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 134 R CA 0.000 56.103 56.100 0.005 0.000 0.921 134 R CB 0.000 30.302 30.300 0.004 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535