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 3kuy_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGE 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 0.000 177.326 177.300 0.044 0.000 1.155 38 P CA 0.000 63.111 63.100 0.018 0.000 0.800 38 P CB 0.000 31.707 31.700 0.011 0.000 0.726 39 H N 0.793 119.812 119.070 -0.084 0.000 2.865 39 H HA 0.686 5.242 4.556 -0.001 0.000 0.362 39 H C -1.468 173.752 175.328 -0.180 0.000 1.114 39 H CA -0.361 55.609 56.048 -0.131 0.000 1.208 39 H CB 2.974 32.643 29.762 -0.155 0.000 1.727 39 H HN 0.132 nan 8.280 nan 0.000 0.534 40 R N 4.615 124.702 120.500 -0.688 0.000 2.533 40 R HA 0.234 4.573 4.340 -0.001 0.000 0.288 40 R C -1.374 174.678 176.300 -0.413 0.000 1.039 40 R CA -0.609 55.258 56.100 -0.388 0.000 0.909 40 R CB 1.443 31.623 30.300 -0.200 0.000 1.195 40 R HN 0.520 nan 8.270 nan 0.000 0.438 41 Y N 2.764 123.004 120.300 -0.100 0.000 2.346 41 Y HA 0.223 4.773 4.550 -0.001 0.000 0.330 41 Y C 0.937 176.807 175.900 -0.051 0.000 1.178 41 Y CA -0.296 57.774 58.100 -0.050 0.000 1.331 41 Y CB 0.808 39.273 38.460 0.009 0.000 1.253 41 Y HN 0.239 nan 8.280 nan 0.000 0.529 42 R N 3.704 124.297 120.500 0.154 0.000 2.543 42 R HA 0.167 4.506 4.340 -0.001 0.000 0.277 42 R C -2.538 173.796 176.300 0.058 0.000 1.074 42 R CA -1.814 54.327 56.100 0.067 0.000 1.076 42 R CB -0.052 30.276 30.300 0.048 0.000 0.993 42 R HN 0.364 nan 8.270 nan 0.000 0.459 43 P HA -0.041 nan 4.420 nan 0.000 0.260 43 P C 0.644 177.951 177.300 0.012 0.000 1.185 43 P CA 1.021 64.133 63.100 0.021 0.000 0.763 43 P CB 0.402 32.109 31.700 0.012 0.000 0.776 44 G N 2.358 111.161 108.800 0.004 0.000 2.238 44 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 44 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 44 G C 1.196 176.084 174.900 -0.020 0.000 0.996 44 G CA 0.396 45.492 45.100 -0.007 0.000 0.632 44 G HN 0.438 nan 8.290 nan 0.000 0.503 45 T N 0.950 115.490 114.554 -0.023 0.000 2.812 45 T HA 0.032 4.381 4.350 -0.001 0.000 0.264 45 T C 2.521 177.147 174.700 -0.124 0.000 1.042 45 T CA 1.935 63.996 62.100 -0.066 0.000 1.140 45 T CB -0.139 68.695 68.868 -0.056 0.000 0.870 45 T HN 0.354 nan 8.240 nan 0.000 0.445 46 V N 1.781 121.627 119.914 -0.113 0.000 2.453 46 V HA -0.034 4.085 4.120 -0.001 0.000 0.247 46 V C 2.893 178.951 176.094 -0.060 0.000 1.048 46 V CA 1.284 63.514 62.300 -0.115 0.000 1.049 46 V CB -1.311 30.473 31.823 -0.066 0.000 0.672 46 V HN 0.477 nan 8.190 nan 0.000 0.457 47 A N 0.456 123.254 122.820 -0.036 0.000 1.865 47 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 47 A C 2.141 179.712 177.584 -0.022 0.000 1.191 47 A CA 1.909 53.934 52.037 -0.020 0.000 0.623 47 A CB -0.656 18.332 19.000 -0.021 0.000 0.826 47 A HN 0.388 nan 8.150 nan 0.000 0.444 48 L N -0.432 120.770 121.223 -0.034 0.000 2.013 48 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 48 L C 2.562 179.404 176.870 -0.047 0.000 1.073 48 L CA 2.308 57.127 54.840 -0.036 0.000 0.753 48 L CB -1.084 40.951 42.059 -0.041 0.000 0.890 48 L HN 0.519 nan 8.230 nan 0.000 0.432 49 R N -0.409 120.046 120.500 -0.074 0.000 2.081 49 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 49 R C 2.202 178.452 176.300 -0.083 0.000 1.131 49 R CA 1.514 57.556 56.100 -0.097 0.000 0.960 49 R CB -0.069 30.144 30.300 -0.146 0.000 0.856 49 R HN 0.439 nan 8.270 nan 0.000 0.436 50 E N 0.144 120.319 120.200 -0.041 0.000 2.051 50 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 50 E C 2.035 178.685 176.600 0.082 0.000 0.991 50 E CA 1.615 58.032 56.400 0.027 0.000 0.799 50 E CB -0.157 29.627 29.700 0.140 0.000 0.748 50 E HN 0.363 nan 8.360 nan 0.000 0.449 51 I N 1.018 121.621 120.570 0.056 0.000 2.145 51 I HA -0.363 3.806 4.170 -0.001 0.000 0.244 51 I C 2.520 178.653 176.117 0.027 0.000 1.075 51 I CA 1.434 62.767 61.300 0.054 0.000 1.332 51 I CB -0.238 37.770 38.000 0.013 0.000 1.033 51 I HN 0.077 nan 8.210 nan 0.000 0.410 52 R N -0.120 120.367 120.500 -0.022 0.000 2.092 52 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 52 R C 2.387 178.640 176.300 -0.078 0.000 1.119 52 R CA 0.980 57.056 56.100 -0.041 0.000 0.970 52 R CB -0.470 29.799 30.300 -0.050 0.000 0.864 52 R HN 0.402 nan 8.270 nan 0.000 0.440 53 R N 0.553 120.962 120.500 -0.152 0.000 2.070 53 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 53 R C 1.799 177.926 176.300 -0.288 0.000 1.138 53 R CA 1.726 57.653 56.100 -0.289 0.000 0.936 53 R CB -0.297 29.706 30.300 -0.496 0.000 0.839 53 R HN 0.248 nan 8.270 nan 0.000 0.429 54 Y N 0.564 120.844 120.300 -0.032 0.000 2.439 54 Y HA -0.059 4.490 4.550 -0.001 0.000 0.292 54 Y C 2.373 178.259 175.900 -0.023 0.000 1.130 54 Y CA 0.766 58.848 58.100 -0.029 0.000 1.254 54 Y CB 0.173 38.611 38.460 -0.037 0.000 1.000 54 Y HN 0.218 nan 8.280 nan 0.000 0.554 55 Q N 0.099 119.953 119.800 0.090 0.000 2.378 55 Q HA -0.104 4.235 4.340 -0.001 0.000 0.205 55 Q C 1.704 177.718 176.000 0.024 0.000 0.954 55 Q CA 0.769 56.602 55.803 0.051 0.000 0.901 55 Q CB 0.018 28.775 28.738 0.031 0.000 0.981 55 Q HN 0.507 nan 8.270 nan 0.000 0.483 56 K N 0.797 121.197 120.400 0.000 0.000 2.098 56 K HA -0.010 4.310 4.320 -0.001 0.000 0.203 56 K C 1.368 177.965 176.600 -0.005 0.000 1.051 56 K CA 0.762 57.040 56.287 -0.015 0.000 0.957 56 K CB 0.269 32.744 32.500 -0.043 0.000 0.738 56 K HN 0.107 nan 8.250 nan 0.000 0.447 57 S N -0.492 115.208 115.700 0.001 0.000 2.713 57 S HA 0.150 4.619 4.470 -0.001 0.000 0.277 57 S C 0.757 175.384 174.600 0.045 0.000 1.168 57 S CA -0.173 58.037 58.200 0.017 0.000 0.994 57 S CB 1.527 64.733 63.200 0.010 0.000 1.054 57 S HN 0.252 nan 8.310 nan 0.000 0.555 58 T N -3.110 111.468 114.554 0.040 0.000 3.192 58 T HA 0.279 4.629 4.350 -0.001 0.000 0.295 58 T C -0.494 174.224 174.700 0.030 0.000 0.947 58 T CA -0.425 61.695 62.100 0.035 0.000 0.916 58 T CB -0.445 68.435 68.868 0.020 0.000 1.169 58 T HN 0.658 nan 8.240 nan 0.000 0.540 59 E N 2.062 122.286 120.200 0.041 0.000 2.418 59 E HA 0.472 4.821 4.350 -0.001 0.000 0.261 59 E C -0.131 176.478 176.600 0.015 0.000 1.070 59 E CA -0.563 55.853 56.400 0.028 0.000 0.931 59 E CB 0.218 29.940 29.700 0.038 0.000 0.954 59 E HN 0.398 nan 8.360 nan 0.000 0.439 60 L N 1.727 122.940 121.223 -0.017 0.000 2.456 60 L HA 0.033 4.372 4.340 -0.001 0.000 0.272 60 L C 0.742 177.588 176.870 -0.040 0.000 1.189 60 L CA 0.078 54.887 54.840 -0.051 0.000 0.846 60 L CB 0.127 42.127 42.059 -0.099 0.000 1.111 60 L HN 0.537 nan 8.230 nan 0.000 0.475 61 L N 4.042 125.228 121.223 -0.062 0.000 2.808 61 L HA 0.373 4.713 4.340 -0.001 0.000 0.246 61 L C -0.033 176.799 176.870 -0.064 0.000 1.153 61 L CA 0.017 54.812 54.840 -0.074 0.000 0.956 61 L CB 0.063 42.024 42.059 -0.163 0.000 1.270 61 L HN 0.477 nan 8.230 nan 0.000 0.528 62 I N 0.298 120.835 120.570 -0.054 0.000 2.530 62 I HA 0.328 4.498 4.170 -0.001 0.000 0.297 62 I C 0.094 176.203 176.117 -0.012 0.000 1.011 62 I CA -0.805 60.484 61.300 -0.018 0.000 1.107 62 I CB 1.531 39.538 38.000 0.012 0.000 1.285 62 I HN 0.029 nan 8.210 nan 0.000 0.436 63 R N 5.371 125.885 120.500 0.023 0.000 2.489 63 R HA 0.144 4.483 4.340 -0.001 0.000 0.287 63 R C 0.692 177.024 176.300 0.053 0.000 1.053 63 R CA -0.343 55.774 56.100 0.028 0.000 1.036 63 R CB 0.438 30.758 30.300 0.033 0.000 0.966 63 R HN 0.639 nan 8.270 nan 0.000 0.432 64 K N 1.559 121.979 120.400 0.034 0.000 2.059 64 K HA -0.229 4.091 4.320 -0.001 0.000 0.212 64 K C 1.963 178.627 176.600 0.106 0.000 1.050 64 K CA 1.426 57.747 56.287 0.058 0.000 0.927 64 K CB -0.234 32.284 32.500 0.031 0.000 0.714 64 K HN 0.334 nan 8.250 nan 0.000 0.447 65 L N 1.658 122.921 121.223 0.067 0.000 1.976 65 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 65 L C -1.142 175.759 176.870 0.052 0.000 1.071 65 L CA 1.786 56.656 54.840 0.050 0.000 0.746 65 L CB -1.195 40.881 42.059 0.028 0.000 0.890 65 L HN 0.021 nan 8.230 nan 0.000 0.432 66 P HA -0.263 nan 4.420 nan 0.000 0.216 66 P C 1.729 179.059 177.300 0.050 0.000 1.154 66 P CA 1.823 64.949 63.100 0.044 0.000 0.865 66 P CB -0.307 31.430 31.700 0.061 0.000 0.789 67 F N 0.162 120.093 119.950 -0.032 0.000 2.134 67 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 67 F C 2.616 178.371 175.800 -0.075 0.000 1.097 67 F CA 1.616 59.592 58.000 -0.041 0.000 1.264 67 F CB -0.658 38.325 39.000 -0.027 0.000 1.001 67 F HN -0.121 nan 8.300 nan 0.000 0.479 68 Q N 0.043 119.890 119.800 0.077 0.000 2.084 68 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 68 Q C 2.455 178.340 176.000 -0.192 0.000 0.978 68 Q CA 1.668 57.434 55.803 -0.062 0.000 0.844 68 Q CB -0.109 28.625 28.738 -0.007 0.000 0.898 68 Q HN 0.365 nan 8.270 nan 0.000 0.426 69 R N -0.072 120.352 120.500 -0.128 0.000 2.097 69 R HA -0.205 4.135 4.340 -0.001 0.000 0.236 69 R C 2.423 178.605 176.300 -0.197 0.000 1.135 69 R CA 1.548 57.568 56.100 -0.135 0.000 0.934 69 R CB -0.728 29.524 30.300 -0.080 0.000 0.846 69 R HN 0.274 nan 8.270 nan 0.000 0.431 70 L N 0.990 122.073 121.223 -0.235 0.000 2.013 70 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 70 L C 2.256 178.923 176.870 -0.338 0.000 1.073 70 L CA 1.601 56.277 54.840 -0.273 0.000 0.753 70 L CB -0.427 41.443 42.059 -0.314 0.000 0.890 70 L HN -0.045 nan 8.230 nan 0.000 0.432 71 V N -0.194 119.423 119.914 -0.495 0.000 2.255 71 V HA -0.326 3.793 4.120 -0.001 0.000 0.247 71 V C 2.698 178.557 176.094 -0.393 0.000 1.051 71 V CA 2.252 64.269 62.300 -0.471 0.000 1.018 71 V CB -0.664 30.807 31.823 -0.586 0.000 0.641 71 V HN 0.463 nan 8.190 nan 0.000 0.445 72 R N -0.286 119.948 120.500 -0.444 0.000 2.091 72 R HA -0.237 4.102 4.340 -0.001 0.000 0.238 72 R C 2.402 178.625 176.300 -0.128 0.000 1.136 72 R CA 1.946 57.864 56.100 -0.303 0.000 0.959 72 R CB -0.364 29.796 30.300 -0.233 0.000 0.856 72 R HN 0.710 nan 8.270 nan 0.000 0.437 73 E N 1.088 121.202 120.200 -0.144 0.000 2.028 73 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 73 E C 1.960 178.488 176.600 -0.119 0.000 0.988 73 E CA 1.168 57.501 56.400 -0.112 0.000 0.799 73 E CB -0.066 29.565 29.700 -0.115 0.000 0.755 73 E HN 0.279 nan 8.360 nan 0.000 0.447 74 I N 1.196 121.689 120.570 -0.128 0.000 2.361 74 I HA -0.256 3.914 4.170 -0.001 0.000 0.251 74 I C 2.544 178.581 176.117 -0.133 0.000 1.133 74 I CA 1.025 62.245 61.300 -0.134 0.000 1.413 74 I CB -0.247 37.711 38.000 -0.069 0.000 1.073 74 I HN 0.224 nan 8.210 nan 0.000 0.424 75 A N -0.034 122.804 122.820 0.030 0.000 1.930 75 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 75 A C 2.229 179.855 177.584 0.070 0.000 1.175 75 A CA 1.597 53.760 52.037 0.210 0.000 0.627 75 A CB -0.566 18.680 19.000 0.410 0.000 0.815 75 A HN 0.393 nan 8.150 nan 0.000 0.443 76 Q N 0.513 120.308 119.800 -0.008 0.000 2.197 76 Q HA -0.213 4.126 4.340 -0.001 0.000 0.207 76 Q C 1.200 177.130 176.000 -0.116 0.000 0.984 76 Q CA 2.090 57.871 55.803 -0.035 0.000 0.869 76 Q CB -0.386 28.325 28.738 -0.045 0.000 0.906 76 Q HN 0.643 nan 8.270 nan 0.000 0.426 77 D N -1.351 118.876 120.400 -0.289 0.000 2.310 77 D HA -0.104 4.536 4.640 -0.001 0.000 0.212 77 D C 0.962 177.019 176.300 -0.404 0.000 0.965 77 D CA 0.824 54.577 54.000 -0.412 0.000 0.879 77 D CB 0.054 40.493 40.800 -0.602 0.000 0.921 77 D HN 0.379 nan 8.370 nan 0.000 0.510 78 F N 0.056 120.013 119.950 0.012 0.000 2.419 78 F HA 0.214 4.740 4.527 -0.001 0.000 0.283 78 F C 1.304 177.107 175.800 0.005 0.000 1.044 78 F CA -0.029 57.975 58.000 0.008 0.000 1.376 78 F CB 0.705 39.711 39.000 0.010 0.000 1.131 78 F HN -0.353 nan 8.300 nan 0.000 0.585 79 K N 0.327 120.831 120.400 0.174 0.000 2.527 79 K HA 0.322 4.642 4.320 -0.001 0.000 0.260 79 K C -0.886 175.752 176.600 0.064 0.000 0.937 79 K CA -0.546 55.797 56.287 0.094 0.000 0.826 79 K CB 2.078 34.624 32.500 0.077 0.000 1.359 79 K HN 0.037 nan 8.250 nan 0.000 0.434 80 T N -0.697 113.881 114.554 0.039 0.000 2.927 80 T HA 0.245 4.594 4.350 -0.001 0.000 0.281 80 T C -0.097 174.621 174.700 0.031 0.000 0.998 80 T CA -0.298 61.820 62.100 0.030 0.000 1.019 80 T CB 0.995 69.872 68.868 0.016 0.000 1.061 80 T HN 0.741 nan 8.240 nan 0.000 0.518 81 D N -0.095 120.325 120.400 0.033 0.000 2.927 81 D HA -0.149 4.490 4.640 -0.001 0.000 0.236 81 D C -1.143 175.179 176.300 0.037 0.000 1.163 81 D CA 0.509 54.528 54.000 0.033 0.000 0.801 81 D CB -1.339 39.473 40.800 0.020 0.000 0.975 81 D HN 0.632 nan 8.370 nan 0.000 0.413 82 L N 2.298 123.561 121.223 0.066 0.000 2.349 82 L HA 0.520 4.859 4.340 -0.001 0.000 0.278 82 L C 0.757 177.698 176.870 0.119 0.000 0.996 82 L CA -0.903 53.973 54.840 0.059 0.000 0.825 82 L CB 1.480 43.583 42.059 0.074 0.000 1.243 82 L HN 0.073 nan 8.230 nan 0.000 0.412 83 R N 2.630 123.160 120.500 0.049 0.000 2.573 83 R HA 0.606 4.946 4.340 -0.001 0.000 0.272 83 R C -1.413 174.908 176.300 0.035 0.000 1.009 83 R CA -0.564 55.600 56.100 0.107 0.000 1.059 83 R CB 1.587 31.921 30.300 0.058 0.000 1.112 83 R HN 0.249 nan 8.270 nan 0.000 0.517 84 F N 0.811 120.773 119.950 0.021 0.000 2.518 84 F HA 0.228 4.754 4.527 -0.000 0.000 0.323 84 F C 0.299 176.115 175.800 0.027 0.000 1.129 84 F CA -0.643 57.373 58.000 0.026 0.000 0.920 84 F CB 2.051 41.070 39.000 0.032 0.000 1.160 84 F HN 0.255 nan 8.300 nan 0.000 0.440 85 Q N 1.591 121.467 119.800 0.127 0.000 2.286 85 Q HA -0.012 4.327 4.340 -0.001 0.000 0.290 85 Q C 1.453 177.543 176.000 0.150 0.000 1.049 85 Q CA 0.432 56.298 55.803 0.105 0.000 0.923 85 Q CB 1.199 29.971 28.738 0.056 0.000 1.183 85 Q HN 0.891 nan 8.270 nan 0.000 0.383 86 S N 2.051 117.817 115.700 0.110 0.000 2.380 86 S HA -0.252 4.217 4.470 -0.001 0.000 0.229 86 S C 1.904 176.560 174.600 0.093 0.000 1.043 86 S CA 2.208 60.466 58.200 0.096 0.000 1.038 86 S CB -0.185 63.054 63.200 0.065 0.000 0.872 86 S HN 0.774 nan 8.310 nan 0.000 0.456 87 S N 1.331 117.078 115.700 0.079 0.000 2.406 87 S HA 0.193 4.663 4.470 -0.001 0.000 0.228 87 S C 2.127 176.782 174.600 0.091 0.000 1.020 87 S CA 0.997 59.238 58.200 0.068 0.000 0.965 87 S CB -0.922 62.306 63.200 0.048 0.000 0.798 87 S HN 0.825 nan 8.310 nan 0.000 0.488 88 A N 1.652 124.545 122.820 0.122 0.000 1.902 88 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 88 A C 2.410 180.131 177.584 0.229 0.000 1.181 88 A CA 1.751 53.885 52.037 0.161 0.000 0.623 88 A CB -1.207 17.894 19.000 0.168 0.000 0.818 88 A HN 0.477 nan 8.150 nan 0.000 0.443 89 V N -0.059 120.009 119.914 0.258 0.000 2.261 89 V HA -0.321 3.799 4.120 -0.001 0.000 0.246 89 V C 2.686 178.890 176.094 0.184 0.000 1.047 89 V CA 2.081 64.519 62.300 0.231 0.000 1.015 89 V CB -0.739 31.180 31.823 0.161 0.000 0.642 89 V HN 0.497 nan 8.190 nan 0.000 0.446 90 M N 0.025 119.691 119.600 0.110 0.000 2.088 90 M HA -0.240 4.239 4.480 -0.001 0.000 0.256 90 M C 2.427 178.749 176.300 0.037 0.000 1.071 90 M CA 2.490 57.816 55.300 0.044 0.000 1.097 90 M CB -1.686 30.935 32.600 0.035 0.000 1.315 90 M HN 0.430 nan 8.290 nan 0.000 0.406 91 A N 0.203 123.064 122.820 0.069 0.000 1.873 91 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 91 A C 2.346 179.977 177.584 0.077 0.000 1.193 91 A CA 1.803 53.877 52.037 0.062 0.000 0.629 91 A CB -1.120 17.922 19.000 0.069 0.000 0.826 91 A HN 0.502 nan 8.150 nan 0.000 0.447 92 L N -1.055 120.252 121.223 0.140 0.000 2.079 92 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 92 L C 2.936 179.915 176.870 0.182 0.000 1.081 92 L CA 1.980 56.944 54.840 0.206 0.000 0.752 92 L CB -0.418 41.831 42.059 0.316 0.000 0.896 92 L HN 0.622 nan 8.230 nan 0.000 0.433 93 Q N -0.468 119.316 119.800 -0.026 0.000 2.123 93 Q HA -0.188 4.152 4.340 -0.001 0.000 0.199 93 Q C 2.129 177.992 176.000 -0.229 0.000 0.966 93 Q CA 1.023 56.516 55.803 -0.517 0.000 0.845 93 Q CB 0.198 28.397 28.738 -0.898 0.000 0.907 93 Q HN 0.391 nan 8.270 nan 0.000 0.439 94 E N 0.339 120.476 120.200 -0.104 0.000 2.038 94 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 94 E C 1.895 178.495 176.600 0.001 0.000 1.000 94 E CA 1.248 57.620 56.400 -0.046 0.000 0.803 94 E CB -0.284 29.406 29.700 -0.017 0.000 0.750 94 E HN 0.461 nan 8.360 nan 0.000 0.448 95 A N 0.957 123.796 122.820 0.031 0.000 1.902 95 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 95 A C 2.527 180.174 177.584 0.105 0.000 1.181 95 A CA 1.962 54.038 52.037 0.065 0.000 0.623 95 A CB -0.568 18.468 19.000 0.061 0.000 0.818 95 A HN 0.175 nan 8.150 nan 0.000 0.443 96 S N -0.447 115.320 115.700 0.111 0.000 2.356 96 S HA -0.151 4.319 4.470 -0.001 0.000 0.223 96 S C 1.911 176.624 174.600 0.189 0.000 1.032 96 S CA 1.470 59.776 58.200 0.176 0.000 1.005 96 S CB -0.300 63.055 63.200 0.260 0.000 0.867 96 S HN 0.682 nan 8.310 nan 0.000 0.449 97 E N 1.139 121.387 120.200 0.080 0.000 2.072 97 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 97 E C 2.418 179.065 176.600 0.078 0.000 0.985 97 E CA 0.923 57.359 56.400 0.061 0.000 0.801 97 E CB -0.261 29.428 29.700 -0.018 0.000 0.750 97 E HN 0.483 nan 8.360 nan 0.000 0.452 98 A N 1.281 124.145 122.820 0.074 0.000 1.883 98 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 98 A C 2.085 179.721 177.584 0.086 0.000 1.186 98 A CA 1.699 53.778 52.037 0.070 0.000 0.624 98 A CB -0.967 18.072 19.000 0.065 0.000 0.822 98 A HN 0.422 nan 8.150 nan 0.000 0.444 99 Y N 0.487 120.794 120.300 0.011 0.000 2.081 99 Y HA -0.233 4.317 4.550 -0.001 0.000 0.280 99 Y C 2.027 177.915 175.900 -0.020 0.000 1.163 99 Y CA 2.098 60.196 58.100 -0.002 0.000 1.135 99 Y CB -0.450 38.011 38.460 0.002 0.000 0.970 99 Y HN 0.214 nan 8.280 nan 0.000 0.498 100 L N -0.976 120.223 121.223 -0.039 0.000 2.046 100 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 100 L C 2.426 179.221 176.870 -0.124 0.000 1.077 100 L CA 1.335 56.061 54.840 -0.190 0.000 0.747 100 L CB -0.787 41.312 42.059 0.065 0.000 0.896 100 L HN 0.182 nan 8.230 nan 0.000 0.432 101 V N 0.096 120.040 119.914 0.049 0.000 2.332 101 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 101 V C 2.715 178.839 176.094 0.050 0.000 1.055 101 V CA 1.911 64.288 62.300 0.127 0.000 1.038 101 V CB -0.840 31.027 31.823 0.074 0.000 0.651 101 V HN 0.506 nan 8.190 nan 0.000 0.450 102 A N -0.404 122.379 122.820 -0.062 0.000 1.898 102 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 102 A C 2.134 179.622 177.584 -0.160 0.000 1.181 102 A CA 1.845 53.828 52.037 -0.089 0.000 0.620 102 A CB -0.560 18.381 19.000 -0.097 0.000 0.819 102 A HN 0.445 nan 8.150 nan 0.000 0.442 103 L N -1.142 119.869 121.223 -0.353 0.000 2.079 103 L HA -0.078 4.261 4.340 -0.001 0.000 0.210 103 L C 2.129 178.815 176.870 -0.306 0.000 1.081 103 L CA 1.749 56.331 54.840 -0.430 0.000 0.752 103 L CB -0.741 40.880 42.059 -0.731 0.000 0.896 103 L HN 0.422 nan 8.230 nan 0.000 0.433 104 F N -0.087 119.784 119.950 -0.132 0.000 2.186 104 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 104 F C 2.344 178.108 175.800 -0.060 0.000 1.090 104 F CA 1.271 59.223 58.000 -0.080 0.000 1.307 104 F CB -0.203 38.757 39.000 -0.067 0.000 1.019 104 F HN 0.179 nan 8.300 nan 0.000 0.489 105 E N 0.337 120.598 120.200 0.103 0.000 2.031 105 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 105 E C 1.689 178.305 176.600 0.027 0.000 0.994 105 E CA 1.557 57.990 56.400 0.054 0.000 0.800 105 E CB -0.243 29.472 29.700 0.026 0.000 0.752 105 E HN 0.376 nan 8.360 nan 0.000 0.447 106 D N 0.177 120.571 120.400 -0.011 0.000 2.144 106 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 106 D C 1.972 178.266 176.300 -0.008 0.000 0.978 106 D CA 1.114 55.102 54.000 -0.020 0.000 0.833 106 D CB -0.614 40.156 40.800 -0.049 0.000 0.961 106 D HN 0.078 nan 8.370 nan 0.000 0.470 107 T N 1.054 115.604 114.554 -0.007 0.000 2.652 107 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 107 T C 1.763 176.496 174.700 0.053 0.000 1.039 107 T CA 1.545 63.657 62.100 0.020 0.000 1.153 107 T CB -0.381 68.512 68.868 0.042 0.000 0.863 107 T HN 0.063 nan 8.240 nan 0.000 0.428 108 N N 0.955 119.701 118.700 0.075 0.000 2.104 108 N HA -0.024 4.715 4.740 -0.001 0.000 0.190 108 N C 1.799 177.339 175.510 0.050 0.000 1.024 108 N CA 1.074 54.162 53.050 0.064 0.000 0.853 108 N CB -0.574 37.949 38.487 0.061 0.000 1.008 108 N HN 0.349 nan 8.380 nan 0.000 0.424 109 L N -0.459 120.789 121.223 0.042 0.000 2.042 109 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 109 L C 2.375 179.284 176.870 0.064 0.000 1.076 109 L CA 1.061 55.928 54.840 0.045 0.000 0.749 109 L CB -0.578 41.498 42.059 0.028 0.000 0.893 109 L HN 0.323 nan 8.230 nan 0.000 0.432 110 C N -0.596 118.730 119.300 0.043 0.000 2.435 110 C HA -0.070 4.389 4.460 -0.001 0.000 0.279 110 C C 3.100 178.141 174.990 0.084 0.000 1.321 110 C CA 0.520 59.568 59.018 0.049 0.000 1.752 110 C CB -0.939 26.807 27.740 0.010 0.000 1.959 110 C HN 0.611 nan 8.230 nan 0.000 0.500 111 A N 0.979 123.838 122.820 0.066 0.000 1.858 111 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 111 A C 1.958 179.580 177.584 0.064 0.000 1.190 111 A CA 1.613 53.686 52.037 0.060 0.000 0.617 111 A CB -0.648 18.382 19.000 0.049 0.000 0.827 111 A HN 0.573 nan 8.150 nan 0.000 0.443 112 I N -1.057 119.551 120.570 0.062 0.000 2.423 112 I HA -0.282 3.887 4.170 -0.001 0.000 0.254 112 I C 2.398 178.551 176.117 0.061 0.000 1.151 112 I CA 1.794 63.123 61.300 0.050 0.000 1.421 112 I CB -0.530 37.496 38.000 0.043 0.000 1.079 112 I HN 0.546 nan 8.210 nan 0.000 0.431 113 H N 1.230 120.304 119.070 0.007 0.000 2.423 113 H HA -0.009 4.546 4.556 -0.001 0.000 0.297 113 H C 1.977 177.309 175.328 0.005 0.000 1.075 113 H CA 1.399 57.450 56.048 0.006 0.000 1.342 113 H CB 0.189 29.954 29.762 0.005 0.000 1.395 113 H HN 0.302 nan 8.280 nan 0.000 0.530 114 A N 0.089 122.958 122.820 0.081 0.000 2.370 114 A HA 0.165 4.485 4.320 -0.001 0.000 0.238 114 A C 0.500 178.081 177.584 -0.006 0.000 1.289 114 A CA 0.156 52.215 52.037 0.036 0.000 0.885 114 A CB -0.311 18.730 19.000 0.068 0.000 0.961 114 A HN 0.521 nan 8.150 nan 0.000 0.499 115 K N -0.820 119.564 120.400 -0.027 0.000 3.071 115 K HA -0.190 4.130 4.320 -0.001 0.000 0.265 115 K C 0.023 176.620 176.600 -0.005 0.000 1.060 115 K CA 0.950 57.222 56.287 -0.025 0.000 0.767 115 K CB -1.214 31.264 32.500 -0.037 0.000 1.241 115 K HN 0.684 nan 8.250 nan 0.000 0.486 116 R N -0.691 119.813 120.500 0.008 0.000 3.006 116 R HA 0.521 4.861 4.340 -0.001 0.000 0.235 116 R C 1.152 177.460 176.300 0.013 0.000 1.362 116 R CA -0.184 55.923 56.100 0.012 0.000 1.067 116 R CB 1.095 31.406 30.300 0.018 0.000 1.396 116 R HN 0.064 nan 8.270 nan 0.000 0.504 117 V N -3.706 116.216 119.914 0.012 0.000 3.382 117 V HA 0.259 4.379 4.120 -0.001 0.000 0.296 117 V C -0.203 175.899 176.094 0.012 0.000 1.529 117 V CA -0.221 62.086 62.300 0.011 0.000 1.048 117 V CB 1.065 32.891 31.823 0.006 0.000 0.878 117 V HN 0.587 nan 8.190 nan 0.000 0.442 118 T N 4.661 119.225 114.554 0.016 0.000 2.788 118 T HA 0.685 5.035 4.350 -0.001 0.000 0.296 118 T C 0.072 174.789 174.700 0.028 0.000 1.009 118 T CA -0.166 61.944 62.100 0.017 0.000 0.949 118 T CB 1.488 70.364 68.868 0.014 0.000 0.946 118 T HN 0.556 nan 8.240 nan 0.000 0.453 119 I N 1.256 121.848 120.570 0.036 0.000 2.836 119 I HA 0.560 4.729 4.170 -0.001 0.000 0.285 119 I C -0.165 175.986 176.117 0.056 0.000 1.174 119 I CA -0.214 61.121 61.300 0.058 0.000 1.405 119 I CB 0.357 38.415 38.000 0.097 0.000 1.385 119 I HN 0.521 nan 8.210 nan 0.000 0.594 120 M N 3.862 123.496 119.600 0.057 0.000 2.578 120 M HA 0.308 4.787 4.480 -0.001 0.000 0.276 120 M C -2.177 174.148 176.300 0.042 0.000 1.245 120 M CA -1.235 54.093 55.300 0.045 0.000 0.871 120 M CB 2.438 35.058 32.600 0.034 0.000 1.722 120 M HN 0.258 nan 8.290 nan 0.000 0.473 121 P HA -0.206 nan 4.420 nan 0.000 0.217 121 P C 0.686 177.996 177.300 0.016 0.000 1.148 121 P CA 1.531 64.646 63.100 0.025 0.000 0.828 121 P CB -0.076 31.638 31.700 0.022 0.000 0.783 122 K N -0.716 119.695 120.400 0.018 0.000 2.097 122 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 122 K C 1.401 178.007 176.600 0.011 0.000 1.050 122 K CA 1.569 57.864 56.287 0.014 0.000 0.938 122 K CB -0.976 31.534 32.500 0.017 0.000 0.718 122 K HN 0.069 nan 8.250 nan 0.000 0.442 123 D N 1.751 122.161 120.400 0.018 0.000 2.123 123 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 123 D C 2.128 178.425 176.300 -0.004 0.000 0.992 123 D CA 1.330 55.339 54.000 0.016 0.000 0.833 123 D CB -0.234 40.587 40.800 0.034 0.000 0.954 123 D HN 0.340 nan 8.370 nan 0.000 0.455 124 I N 0.635 121.200 120.570 -0.008 0.000 2.252 124 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 124 I C 2.497 178.594 176.117 -0.034 0.000 1.102 124 I CA 0.967 62.242 61.300 -0.043 0.000 1.385 124 I CB -0.341 37.625 38.000 -0.056 0.000 1.064 124 I HN -0.071 nan 8.210 nan 0.000 0.414 125 Q N 0.416 120.207 119.800 -0.015 0.000 2.084 125 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 125 Q C 2.250 178.242 176.000 -0.013 0.000 0.978 125 Q CA 1.545 57.342 55.803 -0.010 0.000 0.844 125 Q CB -0.152 28.585 28.738 -0.002 0.000 0.898 125 Q HN 0.371 nan 8.270 nan 0.000 0.426 126 L N 0.116 121.330 121.223 -0.016 0.000 2.072 126 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 126 L C 2.062 178.912 176.870 -0.032 0.000 1.079 126 L CA 1.870 56.696 54.840 -0.023 0.000 0.752 126 L CB -0.769 41.275 42.059 -0.025 0.000 0.906 126 L HN 0.130 nan 8.230 nan 0.000 0.436 127 A N -0.125 122.673 122.820 -0.037 0.000 1.865 127 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 127 A C 2.418 179.980 177.584 -0.036 0.000 1.191 127 A CA 1.986 53.996 52.037 -0.046 0.000 0.623 127 A CB -0.610 18.352 19.000 -0.064 0.000 0.826 127 A HN 0.497 nan 8.150 nan 0.000 0.444 128 R N -1.178 119.304 120.500 -0.030 0.000 2.120 128 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 128 R C 2.402 178.701 176.300 -0.001 0.000 1.123 128 R CA 1.496 57.592 56.100 -0.006 0.000 0.975 128 R CB -0.278 30.026 30.300 0.007 0.000 0.866 128 R HN 0.511 nan 8.270 nan 0.000 0.446 129 R N 1.485 121.980 120.500 -0.008 0.000 2.096 129 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 129 R C 1.740 178.034 176.300 -0.011 0.000 1.127 129 R CA 1.501 57.597 56.100 -0.008 0.000 0.968 129 R CB -0.376 29.918 30.300 -0.010 0.000 0.861 129 R HN 0.220 nan 8.270 nan 0.000 0.440 130 I N -0.384 120.175 120.570 -0.018 0.000 2.716 130 I HA -0.002 4.168 4.170 -0.001 0.000 0.259 130 I C 2.063 178.172 176.117 -0.014 0.000 1.172 130 I CA 0.557 61.844 61.300 -0.021 0.000 1.478 130 I CB -0.095 37.885 38.000 -0.035 0.000 1.104 130 I HN 0.091 nan 8.210 nan 0.000 0.439 131 R N 0.830 121.324 120.500 -0.009 0.000 2.235 131 R HA 0.004 4.344 4.340 -0.001 0.000 0.213 131 R C 1.430 177.735 176.300 0.009 0.000 1.059 131 R CA 0.896 56.997 56.100 0.002 0.000 0.997 131 R CB -0.102 30.204 30.300 0.010 0.000 0.884 131 R HN 0.460 nan 8.270 nan 0.000 0.462 132 G N 0.595 109.399 108.800 0.006 0.000 2.136 132 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.242 132 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.242 132 G C -0.203 174.704 174.900 0.012 0.000 0.989 132 G CA 0.153 45.257 45.100 0.006 0.000 0.682 132 G HN 0.381 nan 8.290 nan 0.000 0.522 133 E N 0.000 120.212 120.200 0.020 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 133 E CA 0.000 56.415 56.400 0.024 0.000 0.976 133 E CB 0.000 29.730 29.700 0.050 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440