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 1d2z_1_A DATA FIRST_RESID 28 DATA SEQUENCE LDNTMAIRLL PLPVRAQLCA HLDALDVWQQ LATAVKLYPD QVEQISSQKQ DATA SEQUENCE RGRSASNEFL NIWGGQYNHT VQTLFALFKK LKLHNAMRLI KDYVSEDLHK DATA SEQUENCE YI 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.881 176.870 0.019 0.000 1.165 28 L CA 0.000 54.851 54.840 0.018 0.000 0.813 28 L CB 0.000 42.075 42.059 0.026 0.000 0.961 29 D N 1.319 121.732 120.400 0.021 0.000 2.479 29 D HA 0.268 4.907 4.640 -0.000 0.000 0.218 29 D C -0.377 175.933 176.300 0.017 0.000 1.131 29 D CA -0.018 53.996 54.000 0.023 0.000 0.916 29 D CB 0.492 41.310 40.800 0.031 0.000 1.022 29 D HN 0.215 nan 8.370 nan 0.000 0.515 30 N N 1.496 120.204 118.700 0.014 0.000 2.275 30 N HA 0.039 4.779 4.740 -0.000 0.000 0.236 30 N C -0.110 175.412 175.510 0.021 0.000 1.154 30 N CA -0.105 52.952 53.050 0.013 0.000 0.866 30 N CB 0.815 39.306 38.487 0.006 0.000 1.093 30 N HN 0.399 nan 8.380 nan 0.000 0.515 31 T N -1.248 113.323 114.554 0.028 0.000 2.882 31 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 31 T C 0.935 175.661 174.700 0.045 0.000 1.014 31 T CA -0.832 61.297 62.100 0.047 0.000 1.049 31 T CB 0.927 69.829 68.868 0.057 0.000 1.001 31 T HN 0.148 nan 8.240 nan 0.000 0.525 32 M N 1.308 120.946 119.600 0.063 0.000 2.198 32 M HA 0.612 5.092 4.480 -0.000 0.000 0.315 32 M C 0.256 176.566 176.300 0.017 0.000 1.134 32 M CA -0.879 54.445 55.300 0.041 0.000 1.171 32 M CB 0.105 32.738 32.600 0.055 0.000 1.413 32 M HN 0.735 nan 8.290 nan 0.000 0.467 33 A N 1.690 124.507 122.820 -0.005 0.000 2.425 33 A HA 0.336 4.655 4.320 -0.000 0.000 0.249 33 A C 0.958 178.527 177.584 -0.025 0.000 1.084 33 A CA -0.586 51.435 52.037 -0.027 0.000 0.781 33 A CB -0.236 18.738 19.000 -0.043 0.000 1.019 33 A HN 1.014 nan 8.150 nan 0.000 0.490 34 I N 1.242 121.795 120.570 -0.028 0.000 2.248 34 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 34 I C 2.660 178.769 176.117 -0.014 0.000 1.107 34 I CA 2.131 63.427 61.300 -0.007 0.000 1.373 34 I CB -0.259 37.747 38.000 0.010 0.000 1.055 34 I HN 0.909 nan 8.210 nan 0.000 0.418 35 R N 1.336 121.819 120.500 -0.029 0.000 2.241 35 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 35 R C 1.720 178.005 176.300 -0.026 0.000 1.101 35 R CA 1.196 57.279 56.100 -0.027 0.000 0.995 35 R CB -0.539 29.736 30.300 -0.041 0.000 0.870 35 R HN 0.384 nan 8.270 nan 0.000 0.463 36 L N 1.086 122.291 121.223 -0.030 0.000 2.567 36 L HA 0.223 4.563 4.340 -0.000 0.000 0.225 36 L C 0.658 177.496 176.870 -0.053 0.000 1.119 36 L CA -0.349 54.474 54.840 -0.028 0.000 0.871 36 L CB 0.013 42.063 42.059 -0.015 0.000 1.036 36 L HN 0.104 nan 8.230 nan 0.000 0.459 37 L N 2.158 123.330 121.223 -0.085 0.000 2.601 37 L HA 0.011 4.351 4.340 -0.000 0.000 0.277 37 L C -1.798 174.994 176.870 -0.130 0.000 1.219 37 L CA -1.347 53.384 54.840 -0.182 0.000 0.915 37 L CB 0.034 41.998 42.059 -0.159 0.000 1.160 37 L HN -0.168 nan 8.230 nan 0.000 0.494 38 P HA -0.041 nan 4.420 nan 0.000 0.265 38 P C 0.880 178.164 177.300 -0.026 0.000 1.187 38 P CA -0.026 63.048 63.100 -0.044 0.000 0.766 38 P CB 0.563 32.273 31.700 0.016 0.000 0.820 39 L N 4.468 125.693 121.223 0.003 0.000 2.043 39 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 39 L C -0.612 176.274 176.870 0.027 0.000 1.075 39 L CA 2.122 56.971 54.840 0.015 0.000 0.752 39 L CB -1.968 40.102 42.059 0.019 0.000 0.891 39 L HN 0.447 nan 8.230 nan 0.000 0.432 40 P HA -0.189 nan 4.420 nan 0.000 0.214 40 P C 1.987 179.323 177.300 0.059 0.000 1.163 40 P CA 1.253 64.383 63.100 0.051 0.000 0.883 40 P CB 0.008 31.746 31.700 0.063 0.000 0.788 41 V N 0.011 119.964 119.914 0.064 0.000 2.407 41 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 41 V C 2.518 178.646 176.094 0.057 0.000 1.055 41 V CA 1.908 64.254 62.300 0.076 0.000 1.049 41 V CB -0.776 31.097 31.823 0.084 0.000 0.662 41 V HN -0.046 nan 8.190 nan 0.000 0.455 42 R N -0.158 120.358 120.500 0.028 0.000 2.081 42 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 42 R C 2.259 178.603 176.300 0.074 0.000 1.131 42 R CA 1.735 57.867 56.100 0.052 0.000 0.960 42 R CB -0.568 29.751 30.300 0.032 0.000 0.856 42 R HN 0.592 nan 8.270 nan 0.000 0.436 43 A N 0.469 123.324 122.820 0.059 0.000 1.930 43 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 43 A C 2.034 179.659 177.584 0.069 0.000 1.175 43 A CA 1.262 53.334 52.037 0.060 0.000 0.627 43 A CB -0.393 18.635 19.000 0.047 0.000 0.815 43 A HN 0.474 nan 8.150 nan 0.000 0.443 44 Q N -1.177 118.666 119.800 0.071 0.000 2.020 44 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 44 Q C 2.133 178.193 176.000 0.099 0.000 0.982 44 Q CA 1.478 57.324 55.803 0.073 0.000 0.838 44 Q CB -0.327 28.448 28.738 0.062 0.000 0.899 44 Q HN 0.573 nan 8.270 nan 0.000 0.423 45 L N 0.428 121.718 121.223 0.112 0.000 1.989 45 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 45 L C 2.251 179.214 176.870 0.155 0.000 1.071 45 L CA 1.853 56.780 54.840 0.146 0.000 0.749 45 L CB -0.769 41.402 42.059 0.187 0.000 0.890 45 L HN 0.302 nan 8.230 nan 0.000 0.431 46 C N -0.600 118.782 119.300 0.136 0.000 2.429 46 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 46 C C 2.992 178.034 174.990 0.087 0.000 1.262 46 C CA 0.526 59.615 59.018 0.119 0.000 1.733 46 C CB -1.673 26.134 27.740 0.110 0.000 2.010 46 C HN 0.725 nan 8.230 nan 0.000 0.483 47 A N 0.159 123.031 122.820 0.087 0.000 1.902 47 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 47 A C 1.903 179.535 177.584 0.080 0.000 1.181 47 A CA 2.355 54.435 52.037 0.072 0.000 0.623 47 A CB -0.964 18.078 19.000 0.069 0.000 0.818 47 A HN 0.775 nan 8.150 nan 0.000 0.443 48 H N -0.002 119.070 119.070 0.003 0.000 2.326 48 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 48 H C 1.686 176.993 175.328 -0.034 0.000 1.081 48 H CA 1.969 58.003 56.048 -0.023 0.000 1.334 48 H CB -0.355 29.379 29.762 -0.046 0.000 1.385 48 H HN 0.341 nan 8.280 nan 0.000 0.504 49 L N 0.028 121.135 121.223 -0.193 0.000 2.131 49 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 49 L C 1.902 178.704 176.870 -0.114 0.000 1.092 49 L CA 1.254 55.959 54.840 -0.226 0.000 0.759 49 L CB -0.305 41.721 42.059 -0.055 0.000 0.903 49 L HN 0.323 nan 8.230 nan 0.000 0.435 50 D N 0.268 120.648 120.400 -0.033 0.000 2.149 50 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 50 D C 2.278 178.571 176.300 -0.011 0.000 0.972 50 D CA 1.375 55.385 54.000 0.016 0.000 0.835 50 D CB 0.001 40.820 40.800 0.032 0.000 0.966 50 D HN 0.272 nan 8.370 nan 0.000 0.476 51 A N 0.646 123.437 122.820 -0.047 0.000 1.933 51 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 51 A C 2.282 179.818 177.584 -0.081 0.000 1.175 51 A CA 0.831 52.841 52.037 -0.045 0.000 0.628 51 A CB -0.687 18.297 19.000 -0.028 0.000 0.814 51 A HN 0.212 nan 8.150 nan 0.000 0.444 52 L N -1.320 119.803 121.223 -0.166 0.000 2.291 52 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 52 L C 0.535 177.334 176.870 -0.118 0.000 1.120 52 L CA 0.756 55.491 54.840 -0.175 0.000 0.799 52 L CB -0.435 41.445 42.059 -0.298 0.000 0.925 52 L HN 0.453 nan 8.230 nan 0.000 0.446 53 D N -0.091 120.267 120.400 -0.070 0.000 2.746 53 D HA -0.137 4.503 4.640 -0.000 0.000 0.241 53 D C 0.554 176.787 176.300 -0.112 0.000 1.140 53 D CA 0.761 54.752 54.000 -0.014 0.000 0.707 53 D CB -0.639 40.155 40.800 -0.009 0.000 1.034 53 D HN 0.194 nan 8.370 nan 0.000 0.423 54 V N -0.725 119.116 119.914 -0.122 0.000 3.376 54 V HA 0.219 4.339 4.120 -0.000 0.000 0.313 54 V C 2.179 178.130 176.094 -0.237 0.000 1.393 54 V CA 0.249 62.422 62.300 -0.212 0.000 1.125 54 V CB -0.765 30.936 31.823 -0.203 0.000 1.037 54 V HN 0.468 nan 8.190 nan 0.000 0.440 55 W N 1.228 122.419 121.300 -0.182 0.000 2.338 55 W HA -0.254 4.406 4.660 0.000 0.000 0.304 55 W C 1.796 178.180 176.519 -0.226 0.000 1.212 55 W CA 1.653 58.869 57.345 -0.216 0.000 1.264 55 W CB -0.864 28.543 29.460 -0.087 0.000 1.142 55 W HN 0.459 nan 8.180 nan 0.000 0.512 56 Q N 1.287 120.393 119.800 -1.157 0.000 2.124 56 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 56 Q C 2.523 178.214 176.000 -0.516 0.000 0.977 56 Q CA 2.589 57.758 55.803 -1.056 0.000 0.850 56 Q CB -0.822 27.163 28.738 -1.255 0.000 0.901 56 Q HN 0.568 nan 8.270 nan 0.000 0.429 57 Q N -0.728 118.800 119.800 -0.453 0.000 2.079 57 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 57 Q C 1.975 177.771 176.000 -0.341 0.000 0.974 57 Q CA 1.281 56.886 55.803 -0.330 0.000 0.840 57 Q CB -0.046 28.523 28.738 -0.281 0.000 0.898 57 Q HN 0.482 nan 8.270 nan 0.000 0.430 58 L N -0.062 120.892 121.223 -0.448 0.000 2.017 58 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 58 L C 2.574 179.109 176.870 -0.559 0.000 1.073 58 L CA 1.113 55.540 54.840 -0.688 0.000 0.745 58 L CB -0.644 40.645 42.059 -1.283 0.000 0.894 58 L HN 0.273 nan 8.230 nan 0.000 0.432 59 A N -0.487 122.132 122.820 -0.335 0.000 1.902 59 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 59 A C 2.360 179.911 177.584 -0.055 0.000 1.181 59 A CA 2.412 54.474 52.037 0.041 0.000 0.623 59 A CB -0.938 18.189 19.000 0.211 0.000 0.818 59 A HN 0.409 nan 8.150 nan 0.000 0.443 60 T N 0.170 114.637 114.554 -0.144 0.000 2.777 60 T HA 0.040 4.389 4.350 -0.000 0.000 0.266 60 T C 2.216 176.825 174.700 -0.152 0.000 1.040 60 T CA 1.396 63.411 62.100 -0.142 0.000 1.141 60 T CB -0.418 68.352 68.868 -0.163 0.000 0.868 60 T HN 0.593 nan 8.240 nan 0.000 0.444 61 A N 1.385 124.090 122.820 -0.191 0.000 1.972 61 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 61 A C 2.409 179.882 177.584 -0.185 0.000 1.169 61 A CA 1.750 53.673 52.037 -0.190 0.000 0.635 61 A CB -0.723 18.141 19.000 -0.226 0.000 0.810 61 A HN 0.534 nan 8.150 nan 0.000 0.446 62 V N -4.592 115.193 119.914 -0.215 0.000 3.647 62 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 62 V C 0.430 176.449 176.094 -0.125 0.000 1.314 62 V CA 0.403 62.583 62.300 -0.199 0.000 1.125 62 V CB -1.056 30.499 31.823 -0.446 0.000 0.907 62 V HN 0.498 nan 8.190 nan 0.000 0.434 63 K N 0.754 121.076 120.400 -0.130 0.000 3.150 63 K HA -0.151 4.169 4.320 -0.000 0.000 0.267 63 K C -0.046 176.434 176.600 -0.200 0.000 1.028 63 K CA 0.403 56.592 56.287 -0.163 0.000 0.753 63 K CB -1.812 30.579 32.500 -0.183 0.000 1.288 63 K HN 0.569 nan 8.250 nan 0.000 0.473 64 L N 0.994 122.178 121.223 -0.065 0.000 2.483 64 L HA 0.081 4.421 4.340 -0.000 0.000 0.275 64 L C 1.066 177.920 176.870 -0.028 0.000 1.220 64 L CA -0.020 54.848 54.840 0.046 0.000 0.833 64 L CB 0.078 42.254 42.059 0.195 0.000 1.102 64 L HN 0.047 nan 8.230 nan 0.000 0.490 65 Y N 2.339 122.715 120.300 0.126 0.000 2.299 65 Y HA 0.085 4.635 4.550 0.000 0.000 0.335 65 Y C -1.230 174.731 175.900 0.102 0.000 1.287 65 Y CA -1.292 56.869 58.100 0.102 0.000 1.424 65 Y CB -0.122 38.400 38.460 0.103 0.000 1.326 65 Y HN 0.464 nan 8.280 nan 0.000 0.567 66 P HA -0.242 nan 4.420 nan 0.000 0.216 66 P C 1.171 178.567 177.300 0.159 0.000 1.154 66 P CA 1.991 65.192 63.100 0.168 0.000 0.865 66 P CB 0.250 32.034 31.700 0.141 0.000 0.789 67 D N -1.055 119.442 120.400 0.162 0.000 2.178 67 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 67 D C 1.858 178.236 176.300 0.130 0.000 0.974 67 D CA 1.027 55.099 54.000 0.119 0.000 0.841 67 D CB 0.080 40.934 40.800 0.089 0.000 0.953 67 D HN 0.280 nan 8.370 nan 0.000 0.478 68 Q N -0.002 119.906 119.800 0.181 0.000 2.083 68 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 68 Q C 2.493 178.606 176.000 0.188 0.000 0.969 68 Q CA 0.767 56.682 55.803 0.188 0.000 0.838 68 Q CB 0.122 29.015 28.738 0.258 0.000 0.900 68 Q HN 0.156 nan 8.270 nan 0.000 0.436 69 V N 1.252 121.297 119.914 0.218 0.000 2.287 69 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 69 V C 2.218 178.438 176.094 0.209 0.000 1.053 69 V CA 2.089 64.555 62.300 0.277 0.000 1.027 69 V CB -0.506 31.470 31.823 0.255 0.000 0.646 69 V HN 0.331 nan 8.190 nan 0.000 0.447 70 E N 0.271 120.558 120.200 0.145 0.000 2.106 70 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 70 E C 2.251 178.868 176.600 0.028 0.000 0.984 70 E CA 1.635 58.089 56.400 0.090 0.000 0.806 70 E CB -0.360 29.388 29.700 0.079 0.000 0.750 70 E HN 0.669 nan 8.360 nan 0.000 0.458 71 Q N -0.182 119.638 119.800 0.034 0.000 2.124 71 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 71 Q C 2.139 178.100 176.000 -0.065 0.000 0.977 71 Q CA 1.752 57.555 55.803 0.000 0.000 0.850 71 Q CB -0.124 28.631 28.738 0.028 0.000 0.901 71 Q HN 0.421 nan 8.270 nan 0.000 0.429 72 I N -0.072 120.440 120.570 -0.098 0.000 2.163 72 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 72 I C 2.652 178.440 176.117 -0.548 0.000 1.081 72 I CA 1.101 62.224 61.300 -0.295 0.000 1.353 72 I CB -0.504 37.308 38.000 -0.313 0.000 1.054 72 I HN 0.214 nan 8.210 nan 0.000 0.407 73 S N 0.117 115.496 115.700 -0.536 0.000 2.374 73 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 73 S C 2.302 176.779 174.600 -0.204 0.000 1.037 73 S CA 2.220 60.184 58.200 -0.393 0.000 1.024 73 S CB -0.413 62.793 63.200 0.009 0.000 0.861 73 S HN 0.473 nan 8.310 nan 0.000 0.456 74 S N 0.273 115.898 115.700 -0.125 0.000 2.359 74 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 74 S C 2.121 176.666 174.600 -0.092 0.000 1.035 74 S CA 1.465 59.620 58.200 -0.074 0.000 1.018 74 S CB -0.622 62.553 63.200 -0.041 0.000 0.876 74 S HN 0.601 nan 8.310 nan 0.000 0.448 75 Q N 1.012 120.739 119.800 -0.122 0.000 2.124 75 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 75 Q C 2.235 178.161 176.000 -0.123 0.000 0.977 75 Q CA 1.345 57.084 55.803 -0.108 0.000 0.850 75 Q CB -0.486 28.188 28.738 -0.108 0.000 0.901 75 Q HN 0.641 nan 8.270 nan 0.000 0.429 76 K N 0.887 121.169 120.400 -0.197 0.000 2.057 76 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 76 K C 1.955 178.502 176.600 -0.089 0.000 1.049 76 K CA 1.246 57.427 56.287 -0.177 0.000 0.931 76 K CB 0.088 32.413 32.500 -0.292 0.000 0.714 76 K HN 0.216 nan 8.250 nan 0.000 0.440 77 Q N -0.047 119.709 119.800 -0.074 0.000 2.226 77 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 77 Q C 1.427 177.410 176.000 -0.027 0.000 0.975 77 Q CA 1.142 56.926 55.803 -0.032 0.000 0.866 77 Q CB 0.014 28.741 28.738 -0.020 0.000 0.915 77 Q HN 0.216 nan 8.270 nan 0.000 0.440 78 R N -0.427 120.051 120.500 -0.037 0.000 2.363 78 R HA 0.067 4.407 4.340 -0.000 0.000 0.236 78 R C 0.712 176.997 176.300 -0.025 0.000 0.966 78 R CA 0.456 56.539 56.100 -0.027 0.000 1.100 78 R CB 0.189 30.472 30.300 -0.028 0.000 1.125 78 R HN 0.381 nan 8.270 nan 0.000 0.514 79 G N 1.356 110.140 108.800 -0.027 0.000 2.162 79 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 79 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 79 G C 0.151 175.037 174.900 -0.023 0.000 0.976 79 G CA 0.065 45.153 45.100 -0.020 0.000 0.655 79 G HN 0.304 nan 8.290 nan 0.000 0.533 80 R N 0.139 120.617 120.500 -0.037 0.000 2.549 80 R HA 0.576 4.916 4.340 -0.000 0.000 0.267 80 R C 0.629 176.901 176.300 -0.047 0.000 1.045 80 R CA 0.073 56.152 56.100 -0.035 0.000 1.115 80 R CB 0.917 31.195 30.300 -0.037 0.000 1.121 80 R HN 0.243 nan 8.270 nan 0.000 0.543 81 S N 0.584 116.268 115.700 -0.027 0.000 2.498 81 S HA 0.089 4.559 4.470 -0.000 0.000 0.281 81 S C 1.151 175.720 174.600 -0.052 0.000 1.265 81 S CA -0.073 58.116 58.200 -0.019 0.000 1.071 81 S CB 0.915 64.126 63.200 0.019 0.000 0.894 81 S HN 0.663 nan 8.310 nan 0.000 0.491 82 A N 4.688 127.446 122.820 -0.103 0.000 1.898 82 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 82 A C 2.420 179.993 177.584 -0.019 0.000 1.181 82 A CA 1.719 53.611 52.037 -0.241 0.000 0.620 82 A CB -1.177 17.501 19.000 -0.537 0.000 0.819 82 A HN 1.174 nan 8.150 nan 0.000 0.442 83 S N 0.298 116.057 115.700 0.097 0.000 2.406 83 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 83 S C 1.750 176.502 174.600 0.252 0.000 1.020 83 S CA 1.411 59.741 58.200 0.218 0.000 0.965 83 S CB -0.683 62.624 63.200 0.179 0.000 0.798 83 S HN 0.596 nan 8.310 nan 0.000 0.488 84 N N 1.997 120.787 118.700 0.150 0.000 2.166 84 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 84 N C 1.722 177.305 175.510 0.122 0.000 1.019 84 N CA 1.604 54.733 53.050 0.131 0.000 0.856 84 N CB -0.442 38.090 38.487 0.075 0.000 0.993 84 N HN 0.489 nan 8.380 nan 0.000 0.426 85 E N -0.471 119.784 120.200 0.091 0.000 2.106 85 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 85 E C 1.645 178.327 176.600 0.136 0.000 0.984 85 E CA 0.846 57.285 56.400 0.066 0.000 0.806 85 E CB -0.606 29.089 29.700 -0.009 0.000 0.750 85 E HN 0.489 nan 8.360 nan 0.000 0.458 86 F N 0.581 120.585 119.950 0.089 0.000 2.134 86 F HA -0.125 4.401 4.527 -0.000 0.000 0.299 86 F C 1.754 177.696 175.800 0.238 0.000 1.097 86 F CA 1.437 59.536 58.000 0.165 0.000 1.264 86 F CB -0.236 38.868 39.000 0.174 0.000 1.001 86 F HN 0.035 nan 8.300 nan 0.000 0.479 87 L N 0.180 121.515 121.223 0.187 0.000 2.083 87 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 87 L C 2.241 179.139 176.870 0.046 0.000 1.083 87 L CA 1.147 56.062 54.840 0.126 0.000 0.752 87 L CB -0.919 41.270 42.059 0.217 0.000 0.899 87 L HN 0.185 nan 8.230 nan 0.000 0.433 88 N N 0.404 119.133 118.700 0.048 0.000 2.120 88 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 88 N C 1.848 177.361 175.510 0.005 0.000 1.024 88 N CA 1.415 54.477 53.050 0.020 0.000 0.852 88 N CB -0.149 38.351 38.487 0.022 0.000 1.003 88 N HN 0.325 nan 8.380 nan 0.000 0.424 89 I N -1.179 119.401 120.570 0.017 0.000 2.188 89 I HA -0.189 3.981 4.170 -0.000 0.000 0.237 89 I C 2.239 178.445 176.117 0.148 0.000 1.073 89 I CA 0.723 62.058 61.300 0.059 0.000 1.359 89 I CB -0.279 37.786 38.000 0.107 0.000 1.083 89 I HN 0.158 nan 8.210 nan 0.000 0.412 90 W N 1.816 123.017 121.300 -0.165 0.000 2.381 90 W HA -0.080 4.580 4.660 -0.000 0.000 0.301 90 W C 2.327 178.920 176.519 0.122 0.000 1.205 90 W CA 1.726 59.051 57.345 -0.034 0.000 1.285 90 W CB -0.663 28.423 29.460 -0.623 0.000 1.133 90 W HN 0.064 nan 8.180 nan 0.000 0.521 91 G N -0.547 108.255 108.800 0.003 0.000 2.396 91 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.214 91 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.214 91 G C 1.660 176.489 174.900 -0.119 0.000 1.166 91 G CA 0.860 45.896 45.100 -0.106 0.000 0.793 91 G HN 0.464 nan 8.290 nan 0.000 0.533 92 G N 0.269 109.021 108.800 -0.080 0.000 2.484 92 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 92 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 92 G C 1.688 176.477 174.900 -0.186 0.000 1.219 92 G CA 1.259 46.294 45.100 -0.108 0.000 0.791 92 G HN 0.484 nan 8.290 nan 0.000 0.550 93 Q N -0.805 118.839 119.800 -0.259 0.000 2.079 93 Q HA -0.089 4.250 4.340 -0.000 0.000 0.200 93 Q C 2.084 177.714 176.000 -0.617 0.000 0.974 93 Q CA 1.224 56.741 55.803 -0.476 0.000 0.840 93 Q CB -0.153 28.173 28.738 -0.686 0.000 0.898 93 Q HN 0.650 nan 8.270 nan 0.000 0.430 94 Y N 0.071 120.207 120.300 -0.274 0.000 2.490 94 Y HA 0.149 4.699 4.550 -0.000 0.000 0.281 94 Y C 0.487 175.996 175.900 -0.653 0.000 1.174 94 Y CA 0.223 58.033 58.100 -0.484 0.000 1.295 94 Y CB 0.004 38.085 38.460 -0.631 0.000 1.062 94 Y HN 0.205 nan 8.280 nan 0.000 0.522 95 N N 1.060 119.544 118.700 -0.360 0.000 2.727 95 N HA -0.246 4.493 4.740 -0.000 0.000 0.249 95 N C -0.858 174.454 175.510 -0.331 0.000 1.048 95 N CA 0.419 53.298 53.050 -0.285 0.000 0.714 95 N CB -1.454 36.907 38.487 -0.210 0.000 0.959 95 N HN 0.341 nan 8.380 nan 0.000 0.544 96 H N -0.440 118.436 119.070 -0.323 0.000 2.615 96 H HA 0.284 4.840 4.556 -0.000 0.000 0.363 96 H C 1.048 176.218 175.328 -0.264 0.000 1.148 96 H CA 0.840 56.636 56.048 -0.419 0.000 1.401 96 H CB 0.697 29.886 29.762 -0.955 0.000 1.461 96 H HN 0.427 nan 8.280 nan 0.000 0.588 97 T N -1.971 112.568 114.554 -0.026 0.000 2.881 97 T HA 0.203 4.553 4.350 -0.000 0.000 0.278 97 T C 1.612 176.324 174.700 0.020 0.000 0.982 97 T CA -0.831 61.267 62.100 -0.004 0.000 0.989 97 T CB 0.687 69.567 68.868 0.019 0.000 1.058 97 T HN 0.215 nan 8.240 nan 0.000 0.529 98 V N 1.164 121.110 119.914 0.053 0.000 2.490 98 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 98 V C 2.990 179.169 176.094 0.142 0.000 1.061 98 V CA 2.098 64.460 62.300 0.103 0.000 1.064 98 V CB -1.102 30.797 31.823 0.126 0.000 0.670 98 V HN 1.003 nan 8.190 nan 0.000 0.461 99 Q N -0.086 119.779 119.800 0.108 0.000 2.084 99 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 99 Q C 2.244 178.348 176.000 0.174 0.000 0.978 99 Q CA 2.205 58.087 55.803 0.131 0.000 0.844 99 Q CB -0.157 28.626 28.738 0.075 0.000 0.898 99 Q HN 0.641 nan 8.270 nan 0.000 0.426 100 T N 1.396 116.010 114.554 0.100 0.000 2.821 100 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 100 T C 1.654 176.442 174.700 0.147 0.000 1.046 100 T CA 1.046 63.194 62.100 0.079 0.000 1.139 100 T CB -0.189 68.647 68.868 -0.054 0.000 0.871 100 T HN 0.226 nan 8.240 nan 0.000 0.454 101 L N 0.548 121.846 121.223 0.125 0.000 2.056 101 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 101 L C 1.973 178.668 176.870 -0.292 0.000 1.078 101 L CA 1.514 56.350 54.840 -0.006 0.000 0.749 101 L CB -0.820 41.241 42.059 0.002 0.000 0.901 101 L HN 0.212 nan 8.230 nan 0.000 0.433 102 F N 0.369 120.257 119.950 -0.104 0.000 2.095 102 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 102 F C 2.327 178.158 175.800 0.052 0.000 1.104 102 F CA 1.718 59.757 58.000 0.065 0.000 1.232 102 F CB -0.576 38.520 39.000 0.160 0.000 0.987 102 F HN 0.160 nan 8.300 nan 0.000 0.475 103 A N 0.014 122.936 122.820 0.170 0.000 1.933 103 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 103 A C 2.077 179.629 177.584 -0.054 0.000 1.175 103 A CA 1.670 53.738 52.037 0.051 0.000 0.628 103 A CB -1.187 17.864 19.000 0.085 0.000 0.814 103 A HN 0.501 nan 8.150 nan 0.000 0.444 104 L N -1.370 119.798 121.223 -0.092 0.000 2.017 104 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 104 L C 2.110 178.923 176.870 -0.095 0.000 1.073 104 L CA 1.928 56.674 54.840 -0.157 0.000 0.745 104 L CB -0.803 41.083 42.059 -0.288 0.000 0.894 104 L HN 0.310 nan 8.230 nan 0.000 0.432 105 F N 0.576 120.449 119.950 -0.127 0.000 2.134 105 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 105 F C 2.608 178.233 175.800 -0.292 0.000 1.097 105 F CA 1.566 59.446 58.000 -0.200 0.000 1.264 105 F CB -1.198 37.690 39.000 -0.187 0.000 1.001 105 F HN 0.195 nan 8.300 nan 0.000 0.479 106 K N 0.776 121.098 120.400 -0.131 0.000 2.063 106 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 106 K C 2.246 178.752 176.600 -0.157 0.000 1.048 106 K CA 1.716 57.876 56.287 -0.211 0.000 0.928 106 K CB -0.169 32.201 32.500 -0.217 0.000 0.713 106 K HN 0.159 nan 8.250 nan 0.000 0.442 107 K N 0.526 120.855 120.400 -0.119 0.000 2.097 107 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 107 K C 1.539 178.075 176.600 -0.108 0.000 1.050 107 K CA 1.061 57.286 56.287 -0.103 0.000 0.938 107 K CB 0.077 32.520 32.500 -0.094 0.000 0.718 107 K HN 0.181 nan 8.250 nan 0.000 0.442 108 L N 1.675 122.830 121.223 -0.114 0.000 2.629 108 L HA 0.109 4.449 4.340 -0.000 0.000 0.230 108 L C -0.209 176.568 176.870 -0.155 0.000 1.151 108 L CA -0.008 54.759 54.840 -0.121 0.000 0.924 108 L CB -0.259 41.733 42.059 -0.111 0.000 1.137 108 L HN 0.234 nan 8.230 nan 0.000 0.457 109 K N -0.308 119.959 120.400 -0.222 0.000 3.071 109 K HA -0.213 4.107 4.320 -0.000 0.000 0.262 109 K C -0.394 175.926 176.600 -0.466 0.000 0.977 109 K CA 0.730 56.774 56.287 -0.405 0.000 0.721 109 K CB -2.432 29.984 32.500 -0.140 0.000 1.293 109 K HN 0.359 nan 8.250 nan 0.000 0.475 110 L N 2.532 123.519 121.223 -0.393 0.000 2.512 110 L HA 0.205 4.545 4.340 -0.000 0.000 0.247 110 L C 1.663 178.341 176.870 -0.319 0.000 1.204 110 L CA -0.897 53.769 54.840 -0.289 0.000 1.153 110 L CB -0.075 41.814 42.059 -0.284 0.000 1.415 110 L HN 0.291 nan 8.230 nan 0.000 0.406 111 H N 0.316 119.344 119.070 -0.070 0.000 2.352 111 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 111 H C 1.436 176.716 175.328 -0.080 0.000 1.097 111 H CA 1.328 57.337 56.048 -0.065 0.000 1.311 111 H CB 0.267 30.009 29.762 -0.032 0.000 1.377 111 H HN 0.545 nan 8.280 nan 0.000 0.504 112 N N 0.701 119.409 118.700 0.013 0.000 2.309 112 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 112 N C 1.978 177.342 175.510 -0.242 0.000 1.018 112 N CA 0.846 53.824 53.050 -0.121 0.000 0.876 112 N CB -0.007 38.365 38.487 -0.192 0.000 0.972 112 N HN 0.325 nan 8.380 nan 0.000 0.434 113 A N 1.013 123.697 122.820 -0.227 0.000 1.897 113 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 113 A C 2.293 179.753 177.584 -0.207 0.000 1.181 113 A CA 0.874 52.663 52.037 -0.412 0.000 0.620 113 A CB -0.361 17.975 19.000 -1.106 0.000 0.821 113 A HN 0.148 nan 8.150 nan 0.000 0.443 114 M N -1.215 118.330 119.600 -0.092 0.000 2.108 114 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 114 M C 2.375 178.841 176.300 0.278 0.000 1.066 114 M CA 1.848 57.230 55.300 0.137 0.000 1.107 114 M CB -0.296 32.197 32.600 -0.178 0.000 1.356 114 M HN 0.409 nan 8.290 nan 0.000 0.406 115 R N 0.762 121.330 120.500 0.112 0.000 2.096 115 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 115 R C 1.983 178.326 176.300 0.071 0.000 1.127 115 R CA 1.231 57.375 56.100 0.073 0.000 0.968 115 R CB -0.286 30.015 30.300 0.001 0.000 0.861 115 R HN 0.373 nan 8.270 nan 0.000 0.440 116 L N 0.838 122.091 121.223 0.050 0.000 2.191 116 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 116 L C 1.875 178.863 176.870 0.197 0.000 1.103 116 L CA 1.054 55.939 54.840 0.075 0.000 0.769 116 L CB -0.143 41.926 42.059 0.016 0.000 0.908 116 L HN 0.376 nan 8.230 nan 0.000 0.438 117 I N -3.614 117.131 120.570 0.292 0.000 3.974 117 I HA 0.046 4.216 4.170 -0.000 0.000 0.334 117 I C 1.966 178.301 176.117 0.364 0.000 1.437 117 I CA -0.189 61.351 61.300 0.401 0.000 1.113 117 I CB -0.153 38.123 38.000 0.459 0.000 1.063 117 I HN 0.096 nan 8.210 nan 0.000 0.400 118 K N 0.786 121.323 120.400 0.229 0.000 2.152 118 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 118 K C 0.661 177.321 176.600 0.100 0.000 1.048 118 K CA 1.780 58.102 56.287 0.058 0.000 0.933 118 K CB -0.375 31.944 32.500 -0.302 0.000 0.721 118 K HN 0.305 nan 8.250 nan 0.000 0.447 119 D N 0.072 120.495 120.400 0.038 0.000 2.371 119 D HA -0.091 4.549 4.640 -0.000 0.000 0.221 119 D C 0.458 176.553 176.300 -0.342 0.000 0.986 119 D CA 0.875 54.788 54.000 -0.145 0.000 0.899 119 D CB 0.022 40.657 40.800 -0.275 0.000 0.902 119 D HN 0.420 nan 8.370 nan 0.000 0.530 120 Y N -0.173 120.171 120.300 0.073 0.000 2.584 120 Y HA 0.266 4.816 4.550 0.000 0.000 0.254 120 Y C 0.331 176.243 175.900 0.019 0.000 1.177 120 Y CA -0.314 57.818 58.100 0.052 0.000 1.216 120 Y CB 0.888 39.390 38.460 0.071 0.000 1.172 120 Y HN -0.306 nan 8.280 nan 0.000 0.529 121 V N -0.899 119.059 119.914 0.075 0.000 3.040 121 V HA 0.323 4.443 4.120 -0.000 0.000 0.312 121 V C 0.012 176.055 176.094 -0.085 0.000 1.115 121 V CA -1.456 60.810 62.300 -0.057 0.000 0.998 121 V CB 2.173 33.812 31.823 -0.308 0.000 1.042 121 V HN 0.084 nan 8.190 nan 0.000 0.433 122 S N 0.870 116.487 115.700 -0.139 0.000 2.549 122 S HA 0.045 4.514 4.470 -0.000 0.000 0.286 122 S C 1.132 175.508 174.600 -0.372 0.000 1.314 122 S CA 0.096 58.187 58.200 -0.181 0.000 1.062 122 S CB 0.404 63.529 63.200 -0.124 0.000 0.865 122 S HN 0.785 nan 8.310 nan 0.000 0.498 123 E N 2.468 122.373 120.200 -0.492 0.000 2.209 123 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 123 E C 0.891 177.134 176.600 -0.595 0.000 0.993 123 E CA 1.280 57.136 56.400 -0.905 0.000 0.819 123 E CB -0.060 29.358 29.700 -0.470 0.000 0.745 123 E HN 0.685 nan 8.360 nan 0.000 0.477 124 D N 0.394 120.608 120.400 -0.310 0.000 2.351 124 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 124 D C 1.554 177.750 176.300 -0.173 0.000 0.968 124 D CA 0.784 54.672 54.000 -0.187 0.000 0.899 124 D CB 0.096 40.832 40.800 -0.106 0.000 0.907 124 D HN 0.268 nan 8.370 nan 0.000 0.514 125 L N -0.551 120.578 121.223 -0.155 0.000 2.585 125 L HA 0.110 4.450 4.340 -0.000 0.000 0.226 125 L C 1.650 178.614 176.870 0.156 0.000 1.113 125 L CA 0.042 54.888 54.840 0.009 0.000 0.876 125 L CB -0.175 41.916 42.059 0.054 0.000 1.072 125 L HN 0.084 nan 8.230 nan 0.000 0.468 126 H N 0.309 119.356 119.070 -0.039 0.000 2.545 126 H HA -0.087 4.469 4.556 -0.000 0.000 0.282 126 H C 1.659 176.991 175.328 0.006 0.000 1.020 126 H CA 0.401 56.481 56.048 0.054 0.000 1.243 126 H CB 0.287 30.057 29.762 0.013 0.000 1.377 126 H HN 0.313 nan 8.280 nan 0.000 0.581 127 K N 0.499 120.856 120.400 -0.072 0.000 2.148 127 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 127 K C 1.017 177.575 176.600 -0.070 0.000 1.050 127 K CA 1.058 57.246 56.287 -0.165 0.000 0.942 127 K CB 0.051 32.334 32.500 -0.362 0.000 0.724 127 K HN 0.360 nan 8.250 nan 0.000 0.446 128 Y N 0.917 121.350 120.300 0.223 0.000 2.561 128 Y HA 0.070 4.620 4.550 -0.000 0.000 0.291 128 Y C 1.188 177.206 175.900 0.196 0.000 1.141 128 Y CA -0.173 58.047 58.100 0.200 0.000 1.303 128 Y CB -0.611 37.990 38.460 0.235 0.000 1.015 128 Y HN -0.064 nan 8.280 nan 0.000 0.547 129 I N 0.000 120.763 120.570 0.322 0.000 2.984 129 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 129 I CA 0.000 61.448 61.300 0.246 0.000 1.566 129 I CB 0.000 38.126 38.000 0.211 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494