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 1kx3_1_E DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 0.000 177.305 177.300 0.008 0.000 1.155 38 P CA 0.000 63.107 63.100 0.012 0.000 0.800 38 P CB 0.000 31.705 31.700 0.008 0.000 0.726 39 H N 3.387 122.409 119.070 -0.079 0.000 2.815 39 H HA 0.331 4.887 4.556 -0.000 0.000 0.350 39 H C -0.571 174.665 175.328 -0.154 0.000 1.080 39 H CA 0.636 56.602 56.048 -0.136 0.000 1.433 39 H CB 1.005 30.664 29.762 -0.173 0.000 1.432 39 H HN 0.313 nan 8.280 nan 0.000 0.592 40 R N 4.403 124.530 120.500 -0.621 0.000 2.522 40 R HA 0.132 4.472 4.340 -0.000 0.000 0.283 40 R C -1.065 174.950 176.300 -0.475 0.000 1.074 40 R CA -0.713 55.190 56.100 -0.329 0.000 0.925 40 R CB 1.480 31.684 30.300 -0.160 0.000 1.205 40 R HN 0.527 nan 8.270 nan 0.000 0.436 41 Y N 1.726 122.007 120.300 -0.032 0.000 2.326 41 Y HA 0.206 4.756 4.550 -0.000 0.000 0.333 41 Y C 1.194 177.074 175.900 -0.032 0.000 1.240 41 Y CA -0.008 58.091 58.100 -0.001 0.000 1.365 41 Y CB 0.725 39.232 38.460 0.079 0.000 1.289 41 Y HN 0.215 nan 8.280 nan 0.000 0.548 42 R N 3.214 123.786 120.500 0.120 0.000 2.641 42 R HA 0.186 4.526 4.340 -0.000 0.000 0.269 42 R C -2.401 173.940 176.300 0.069 0.000 1.074 42 R CA -1.775 54.358 56.100 0.056 0.000 1.133 42 R CB -0.293 30.028 30.300 0.036 0.000 1.029 42 R HN 0.382 nan 8.270 nan 0.000 0.488 43 P HA -0.039 nan 4.420 nan 0.000 0.263 43 P C 0.471 177.787 177.300 0.027 0.000 1.195 43 P CA 0.676 63.796 63.100 0.033 0.000 0.762 43 P CB 0.876 32.587 31.700 0.019 0.000 0.799 44 G N 2.708 111.521 108.800 0.023 0.000 2.339 44 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.209 44 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.209 44 G C 1.200 176.103 174.900 0.005 0.000 1.015 44 G CA 0.367 45.474 45.100 0.011 0.000 0.635 44 G HN 0.432 nan 8.290 nan 0.000 0.499 45 T N 1.238 115.804 114.554 0.020 0.000 2.708 45 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 45 T C 2.483 177.140 174.700 -0.073 0.000 1.037 45 T CA 2.149 64.246 62.100 -0.004 0.000 1.146 45 T CB -0.268 68.641 68.868 0.068 0.000 0.865 45 T HN 0.323 nan 8.240 nan 0.000 0.435 46 V N 1.649 121.526 119.914 -0.062 0.000 2.453 46 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 46 V C 2.863 178.924 176.094 -0.055 0.000 1.048 46 V CA 1.397 63.639 62.300 -0.097 0.000 1.049 46 V CB -1.236 30.561 31.823 -0.042 0.000 0.672 46 V HN 0.504 nan 8.190 nan 0.000 0.457 47 A N 0.140 122.946 122.820 -0.024 0.000 1.883 47 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 47 A C 2.235 179.806 177.584 -0.021 0.000 1.186 47 A CA 2.029 54.058 52.037 -0.014 0.000 0.624 47 A CB -0.602 18.391 19.000 -0.011 0.000 0.822 47 A HN 0.497 nan 8.150 nan 0.000 0.444 48 L N -1.259 119.946 121.223 -0.030 0.000 2.046 48 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 48 L C 2.834 179.674 176.870 -0.051 0.000 1.077 48 L CA 1.505 56.326 54.840 -0.032 0.000 0.747 48 L CB -0.455 41.586 42.059 -0.030 0.000 0.896 48 L HN 0.418 nan 8.230 nan 0.000 0.432 49 R N 0.477 120.928 120.500 -0.081 0.000 2.091 49 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 49 R C 2.042 178.277 176.300 -0.109 0.000 1.136 49 R CA 1.713 57.746 56.100 -0.111 0.000 0.959 49 R CB -0.114 30.089 30.300 -0.162 0.000 0.856 49 R HN 0.480 nan 8.270 nan 0.000 0.437 50 E N 0.097 120.255 120.200 -0.071 0.000 2.106 50 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 50 E C 2.112 178.724 176.600 0.020 0.000 0.984 50 E CA 1.250 57.626 56.400 -0.040 0.000 0.806 50 E CB -0.106 29.650 29.700 0.093 0.000 0.750 50 E HN 0.380 nan 8.360 nan 0.000 0.458 51 I N 0.971 121.559 120.570 0.029 0.000 2.163 51 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 51 I C 2.499 178.621 176.117 0.008 0.000 1.085 51 I CA 1.311 62.638 61.300 0.044 0.000 1.347 51 I CB -0.247 37.761 38.000 0.014 0.000 1.044 51 I HN 0.045 nan 8.210 nan 0.000 0.408 52 R N 0.148 120.625 120.500 -0.038 0.000 2.096 52 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 52 R C 2.427 178.671 176.300 -0.092 0.000 1.127 52 R CA 1.302 57.370 56.100 -0.053 0.000 0.968 52 R CB -0.437 29.826 30.300 -0.061 0.000 0.861 52 R HN 0.378 nan 8.270 nan 0.000 0.440 53 R N 0.430 120.824 120.500 -0.177 0.000 2.070 53 R HA -0.167 4.173 4.340 -0.000 0.000 0.233 53 R C 1.695 177.821 176.300 -0.290 0.000 1.137 53 R CA 1.682 57.605 56.100 -0.296 0.000 0.945 53 R CB -0.332 29.662 30.300 -0.511 0.000 0.845 53 R HN 0.272 nan 8.270 nan 0.000 0.430 54 Y N 0.565 120.847 120.300 -0.031 0.000 2.373 54 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 54 Y C 2.276 178.164 175.900 -0.020 0.000 1.129 54 Y CA 0.819 58.904 58.100 -0.026 0.000 1.226 54 Y CB 0.164 38.606 38.460 -0.031 0.000 1.000 54 Y HN 0.217 nan 8.280 nan 0.000 0.549 55 Q N 0.106 119.960 119.800 0.089 0.000 2.472 55 Q HA -0.118 4.222 4.340 -0.000 0.000 0.208 55 Q C 1.800 177.816 176.000 0.026 0.000 0.958 55 Q CA 0.664 56.500 55.803 0.055 0.000 0.932 55 Q CB 0.109 28.867 28.738 0.034 0.000 1.007 55 Q HN 0.407 nan 8.270 nan 0.000 0.508 56 K N 0.494 120.897 120.400 0.005 0.000 2.323 56 K HA 0.010 4.330 4.320 -0.000 0.000 0.197 56 K C 0.590 177.191 176.600 0.001 0.000 1.043 56 K CA 0.341 56.621 56.287 -0.010 0.000 0.997 56 K CB 0.555 33.032 32.500 -0.039 0.000 0.807 56 K HN 0.099 nan 8.250 nan 0.000 0.497 57 S N -1.261 114.451 115.700 0.020 0.000 2.767 57 S HA 0.230 4.700 4.470 -0.000 0.000 0.300 57 S C 0.636 175.265 174.600 0.049 0.000 1.123 57 S CA -0.232 57.987 58.200 0.032 0.000 0.992 57 S CB 1.522 64.746 63.200 0.040 0.000 1.138 57 S HN 0.170 nan 8.310 nan 0.000 0.550 58 T N -3.042 111.535 114.554 0.039 0.000 3.058 58 T HA 0.263 4.613 4.350 -0.000 0.000 0.278 58 T C -0.174 174.540 174.700 0.025 0.000 0.974 58 T CA -0.226 61.892 62.100 0.031 0.000 0.893 58 T CB -0.563 68.315 68.868 0.017 0.000 1.138 58 T HN 0.734 nan 8.240 nan 0.000 0.529 59 E N 2.278 122.498 120.200 0.034 0.000 2.415 59 E HA 0.425 4.775 4.350 -0.000 0.000 0.262 59 E C -0.113 176.488 176.600 0.002 0.000 1.038 59 E CA -0.580 55.832 56.400 0.019 0.000 0.921 59 E CB 0.239 29.957 29.700 0.030 0.000 0.950 59 E HN 0.367 nan 8.360 nan 0.000 0.438 60 L N 2.245 123.452 121.223 -0.027 0.000 2.483 60 L HA -0.034 4.306 4.340 -0.000 0.000 0.276 60 L C 0.911 177.744 176.870 -0.062 0.000 1.213 60 L CA 0.068 54.869 54.840 -0.065 0.000 0.843 60 L CB 0.131 42.128 42.059 -0.103 0.000 1.107 60 L HN 0.646 nan 8.230 nan 0.000 0.487 61 L N 3.073 124.240 121.223 -0.092 0.000 2.609 61 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 61 L C 0.477 177.292 176.870 -0.091 0.000 1.087 61 L CA 0.046 54.818 54.840 -0.114 0.000 0.874 61 L CB 0.257 42.203 42.059 -0.187 0.000 1.114 61 L HN 0.474 nan 8.230 nan 0.000 0.488 62 I N 0.530 121.049 120.570 -0.086 0.000 2.440 62 I HA 0.189 4.359 4.170 -0.000 0.000 0.294 62 I C 0.361 176.462 176.117 -0.027 0.000 0.995 62 I CA -0.723 60.553 61.300 -0.041 0.000 1.306 62 I CB 0.900 38.881 38.000 -0.032 0.000 1.407 62 I HN 0.026 nan 8.210 nan 0.000 0.501 63 R N 5.153 125.661 120.500 0.014 0.000 2.570 63 R HA 0.040 4.380 4.340 -0.000 0.000 0.277 63 R C 0.895 177.224 176.300 0.049 0.000 1.039 63 R CA 0.071 56.185 56.100 0.023 0.000 1.065 63 R CB 0.364 30.682 30.300 0.031 0.000 0.964 63 R HN 0.623 nan 8.270 nan 0.000 0.428 64 K N 1.443 121.863 120.400 0.034 0.000 2.001 64 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 64 K C 1.942 178.596 176.600 0.091 0.000 1.048 64 K CA 1.071 57.391 56.287 0.056 0.000 0.932 64 K CB -0.171 32.345 32.500 0.027 0.000 0.715 64 K HN 0.217 nan 8.250 nan 0.000 0.437 65 L N 1.754 123.010 121.223 0.056 0.000 2.017 65 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 65 L C -1.207 175.689 176.870 0.044 0.000 1.073 65 L CA 1.781 56.645 54.840 0.041 0.000 0.745 65 L CB -1.036 41.037 42.059 0.023 0.000 0.894 65 L HN 0.005 nan 8.230 nan 0.000 0.432 66 P HA -0.211 nan 4.420 nan 0.000 0.216 66 P C 1.672 179.009 177.300 0.062 0.000 1.150 66 P CA 1.529 64.656 63.100 0.044 0.000 0.837 66 P CB -0.231 31.500 31.700 0.052 0.000 0.786 67 F N 0.421 120.350 119.950 -0.036 0.000 2.146 67 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 67 F C 2.467 178.221 175.800 -0.076 0.000 1.096 67 F CA 1.492 59.465 58.000 -0.044 0.000 1.275 67 F CB -0.627 38.354 39.000 -0.033 0.000 1.008 67 F HN -0.140 nan 8.300 nan 0.000 0.480 68 Q N 0.215 120.055 119.800 0.067 0.000 2.135 68 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 68 Q C 2.320 178.197 176.000 -0.204 0.000 0.981 68 Q CA 1.770 57.520 55.803 -0.088 0.000 0.856 68 Q CB -0.115 28.609 28.738 -0.024 0.000 0.902 68 Q HN 0.412 nan 8.270 nan 0.000 0.425 69 R N -0.216 120.202 120.500 -0.137 0.000 2.075 69 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 69 R C 2.382 178.569 176.300 -0.188 0.000 1.126 69 R CA 1.115 57.134 56.100 -0.134 0.000 0.963 69 R CB -0.354 29.899 30.300 -0.078 0.000 0.858 69 R HN 0.265 nan 8.270 nan 0.000 0.435 70 L N 0.819 121.900 121.223 -0.237 0.000 2.046 70 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 70 L C 2.055 178.718 176.870 -0.345 0.000 1.077 70 L CA 1.579 56.254 54.840 -0.276 0.000 0.747 70 L CB -0.404 41.465 42.059 -0.316 0.000 0.896 70 L HN -0.102 nan 8.230 nan 0.000 0.432 71 V N 0.045 119.658 119.914 -0.502 0.000 2.287 71 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 71 V C 2.771 178.648 176.094 -0.362 0.000 1.053 71 V CA 2.253 64.264 62.300 -0.482 0.000 1.027 71 V CB -0.616 30.838 31.823 -0.615 0.000 0.646 71 V HN 0.471 nan 8.190 nan 0.000 0.447 72 R N -0.444 119.837 120.500 -0.365 0.000 2.096 72 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 72 R C 2.392 178.640 176.300 -0.086 0.000 1.127 72 R CA 1.773 57.751 56.100 -0.203 0.000 0.968 72 R CB -0.306 29.898 30.300 -0.159 0.000 0.861 72 R HN 0.676 nan 8.270 nan 0.000 0.440 73 E N 1.028 121.155 120.200 -0.121 0.000 2.031 73 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 73 E C 1.936 178.468 176.600 -0.114 0.000 0.994 73 E CA 1.223 57.564 56.400 -0.100 0.000 0.800 73 E CB -0.038 29.595 29.700 -0.112 0.000 0.752 73 E HN 0.261 nan 8.360 nan 0.000 0.447 74 I N 1.085 121.570 120.570 -0.142 0.000 2.179 74 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 74 I C 2.637 178.676 176.117 -0.131 0.000 1.088 74 I CA 1.153 62.342 61.300 -0.185 0.000 1.357 74 I CB -0.365 37.546 38.000 -0.148 0.000 1.051 74 I HN 0.214 nan 8.210 nan 0.000 0.409 75 A N 0.017 122.877 122.820 0.066 0.000 1.908 75 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 75 A C 2.320 180.015 177.584 0.185 0.000 1.181 75 A CA 2.010 54.213 52.037 0.276 0.000 0.627 75 A CB -0.795 18.483 19.000 0.464 0.000 0.818 75 A HN 0.552 nan 8.150 nan 0.000 0.445 76 Q N -0.479 119.375 119.800 0.090 0.000 2.135 76 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 76 Q C 0.996 177.001 176.000 0.009 0.000 0.981 76 Q CA 1.831 57.667 55.803 0.055 0.000 0.856 76 Q CB -0.196 28.556 28.738 0.023 0.000 0.902 76 Q HN 0.590 nan 8.270 nan 0.000 0.425 77 D N -0.561 119.789 120.400 -0.084 0.000 2.264 77 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 77 D C 1.302 177.539 176.300 -0.106 0.000 0.966 77 D CA 0.821 54.736 54.000 -0.142 0.000 0.864 77 D CB -0.107 40.536 40.800 -0.261 0.000 0.933 77 D HN 0.349 nan 8.370 nan 0.000 0.499 78 F N -0.136 119.819 119.950 0.009 0.000 2.262 78 F HA 0.059 4.586 4.527 -0.000 0.000 0.292 78 F C 1.358 177.160 175.800 0.004 0.000 1.081 78 F CA 0.353 58.357 58.000 0.006 0.000 1.355 78 F CB 0.616 39.623 39.000 0.011 0.000 1.069 78 F HN -0.308 nan 8.300 nan 0.000 0.506 79 K N 0.653 121.180 120.400 0.212 0.000 2.571 79 K HA 0.174 4.493 4.320 -0.000 0.000 0.252 79 K C -0.763 175.885 176.600 0.080 0.000 0.956 79 K CA -0.227 56.128 56.287 0.113 0.000 0.822 79 K CB 1.530 34.081 32.500 0.084 0.000 1.286 79 K HN 0.083 nan 8.250 nan 0.000 0.439 80 T N -0.248 114.336 114.554 0.051 0.000 2.828 80 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 80 T C 0.061 174.781 174.700 0.033 0.000 1.019 80 T CA -0.011 62.113 62.100 0.040 0.000 1.031 80 T CB 0.450 69.333 68.868 0.026 0.000 1.001 80 T HN 0.655 nan 8.240 nan 0.000 0.531 81 D N -0.249 120.171 120.400 0.034 0.000 2.870 81 D HA -0.139 4.501 4.640 -0.000 0.000 0.228 81 D C -0.303 176.009 176.300 0.020 0.000 1.147 81 D CA 0.391 54.407 54.000 0.026 0.000 0.757 81 D CB -1.531 39.278 40.800 0.014 0.000 1.091 81 D HN 0.555 nan 8.370 nan 0.000 0.429 82 L N -0.070 121.174 121.223 0.034 0.000 2.379 82 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 82 L C 1.297 178.180 176.870 0.022 0.000 1.084 82 L CA -0.386 54.445 54.840 -0.016 0.000 0.802 82 L CB 1.086 43.113 42.059 -0.053 0.000 1.175 82 L HN -0.182 nan 8.230 nan 0.000 0.448 83 R N 1.086 121.553 120.500 -0.055 0.000 2.828 83 R HA 0.661 5.001 4.340 -0.000 0.000 0.264 83 R C -1.572 174.673 176.300 -0.093 0.000 1.022 83 R CA -0.738 55.379 56.100 0.027 0.000 1.021 83 R CB 1.877 32.183 30.300 0.010 0.000 1.163 83 R HN 0.269 nan 8.270 nan 0.000 0.494 84 F N 0.405 120.364 119.950 0.015 0.000 2.561 84 F HA 0.268 4.795 4.527 -0.000 0.000 0.313 84 F C 0.080 175.892 175.800 0.021 0.000 1.126 84 F CA -0.701 57.311 58.000 0.019 0.000 0.918 84 F CB 2.168 41.182 39.000 0.024 0.000 1.199 84 F HN 0.207 nan 8.300 nan 0.000 0.444 85 Q N 1.150 121.051 119.800 0.169 0.000 2.352 85 Q HA 0.146 4.486 4.340 -0.000 0.000 0.260 85 Q C 1.181 177.275 176.000 0.158 0.000 0.976 85 Q CA 0.270 56.144 55.803 0.119 0.000 0.881 85 Q CB 1.362 30.145 28.738 0.075 0.000 1.235 85 Q HN 0.889 nan 8.270 nan 0.000 0.419 86 S N 0.517 116.283 115.700 0.111 0.000 2.383 86 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 86 S C 1.874 176.531 174.600 0.095 0.000 1.030 86 S CA 1.587 59.846 58.200 0.097 0.000 1.002 86 S CB -0.367 62.872 63.200 0.066 0.000 0.829 86 S HN 0.712 nan 8.310 nan 0.000 0.467 87 S N 2.278 118.027 115.700 0.082 0.000 2.447 87 S HA 0.186 4.655 4.470 -0.000 0.000 0.233 87 S C 1.978 176.638 174.600 0.099 0.000 1.006 87 S CA 0.663 58.907 58.200 0.073 0.000 0.957 87 S CB -0.775 62.457 63.200 0.054 0.000 0.773 87 S HN 0.807 nan 8.310 nan 0.000 0.507 88 A N 1.470 124.374 122.820 0.140 0.000 1.929 88 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 88 A C 2.340 180.054 177.584 0.217 0.000 1.176 88 A CA 1.402 53.553 52.037 0.190 0.000 0.628 88 A CB -0.890 18.268 19.000 0.263 0.000 0.816 88 A HN 0.449 nan 8.150 nan 0.000 0.444 89 V N -0.131 119.899 119.914 0.194 0.000 2.453 89 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 89 V C 2.593 178.785 176.094 0.162 0.000 1.048 89 V CA 1.747 64.131 62.300 0.140 0.000 1.049 89 V CB -0.650 31.205 31.823 0.052 0.000 0.672 89 V HN 0.462 nan 8.190 nan 0.000 0.457 90 M N 0.155 119.817 119.600 0.103 0.000 2.175 90 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 90 M C 2.403 178.729 176.300 0.043 0.000 1.063 90 M CA 1.958 57.288 55.300 0.050 0.000 1.119 90 M CB -1.615 31.006 32.600 0.034 0.000 1.377 90 M HN 0.381 nan 8.290 nan 0.000 0.415 91 A N 0.313 123.177 122.820 0.073 0.000 1.902 91 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 91 A C 2.346 179.982 177.584 0.086 0.000 1.181 91 A CA 1.358 53.435 52.037 0.067 0.000 0.623 91 A CB -0.952 18.093 19.000 0.075 0.000 0.818 91 A HN 0.463 nan 8.150 nan 0.000 0.443 92 L N -1.089 120.224 121.223 0.150 0.000 2.083 92 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 92 L C 2.886 179.883 176.870 0.212 0.000 1.083 92 L CA 1.762 56.733 54.840 0.220 0.000 0.752 92 L CB -0.410 41.827 42.059 0.298 0.000 0.899 92 L HN 0.568 nan 8.230 nan 0.000 0.433 93 Q N -0.308 119.519 119.800 0.045 0.000 2.083 93 Q HA -0.191 4.149 4.340 -0.000 0.000 0.198 93 Q C 2.148 177.984 176.000 -0.274 0.000 0.969 93 Q CA 1.138 56.626 55.803 -0.525 0.000 0.838 93 Q CB 0.199 28.502 28.738 -0.725 0.000 0.900 93 Q HN 0.393 nan 8.270 nan 0.000 0.436 94 E N 0.174 120.304 120.200 -0.117 0.000 2.051 94 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 94 E C 1.866 178.456 176.600 -0.017 0.000 0.991 94 E CA 1.200 57.564 56.400 -0.061 0.000 0.799 94 E CB -0.214 29.473 29.700 -0.022 0.000 0.748 94 E HN 0.448 nan 8.360 nan 0.000 0.449 95 A N 1.038 123.869 122.820 0.019 0.000 1.930 95 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 95 A C 2.489 180.128 177.584 0.092 0.000 1.175 95 A CA 1.723 53.794 52.037 0.056 0.000 0.627 95 A CB -0.395 18.641 19.000 0.060 0.000 0.815 95 A HN 0.161 nan 8.150 nan 0.000 0.443 96 S N -0.186 115.568 115.700 0.091 0.000 2.368 96 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 96 S C 1.829 176.509 174.600 0.134 0.000 1.029 96 S CA 1.370 59.664 58.200 0.157 0.000 0.988 96 S CB -0.288 63.071 63.200 0.264 0.000 0.838 96 S HN 0.688 nan 8.310 nan 0.000 0.462 97 E N 1.348 121.553 120.200 0.008 0.000 2.106 97 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 97 E C 2.371 178.992 176.600 0.036 0.000 0.984 97 E CA 0.931 57.333 56.400 0.003 0.000 0.806 97 E CB -0.241 29.416 29.700 -0.071 0.000 0.750 97 E HN 0.503 nan 8.360 nan 0.000 0.458 98 A N 1.022 123.869 122.820 0.045 0.000 1.933 98 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 98 A C 2.039 179.657 177.584 0.055 0.000 1.175 98 A CA 1.344 53.408 52.037 0.045 0.000 0.628 98 A CB -0.739 18.290 19.000 0.049 0.000 0.814 98 A HN 0.407 nan 8.150 nan 0.000 0.444 99 Y N 0.551 120.843 120.300 -0.013 0.000 2.145 99 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 99 Y C 1.915 177.780 175.900 -0.059 0.000 1.145 99 Y CA 1.908 59.993 58.100 -0.026 0.000 1.148 99 Y CB -0.325 38.126 38.460 -0.016 0.000 0.981 99 Y HN 0.201 nan 8.280 nan 0.000 0.507 100 L N -1.090 120.047 121.223 -0.144 0.000 2.056 100 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 100 L C 2.398 179.133 176.870 -0.226 0.000 1.078 100 L CA 1.042 55.695 54.840 -0.313 0.000 0.749 100 L CB -0.751 41.277 42.059 -0.052 0.000 0.901 100 L HN 0.148 nan 8.230 nan 0.000 0.433 101 V N 0.277 120.181 119.914 -0.018 0.000 2.295 101 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 101 V C 2.760 178.857 176.094 0.005 0.000 1.049 101 V CA 1.950 64.300 62.300 0.084 0.000 1.024 101 V CB -0.821 31.035 31.823 0.055 0.000 0.648 101 V HN 0.492 nan 8.190 nan 0.000 0.447 102 A N -0.451 122.317 122.820 -0.087 0.000 1.933 102 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 102 A C 2.135 179.610 177.584 -0.182 0.000 1.175 102 A CA 1.970 53.945 52.037 -0.103 0.000 0.628 102 A CB -0.508 18.436 19.000 -0.093 0.000 0.814 102 A HN 0.474 nan 8.150 nan 0.000 0.444 103 L N -1.496 119.501 121.223 -0.376 0.000 2.093 103 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 103 L C 2.110 178.805 176.870 -0.292 0.000 1.085 103 L CA 1.719 56.296 54.840 -0.438 0.000 0.755 103 L CB -0.654 40.954 42.059 -0.750 0.000 0.904 103 L HN 0.392 nan 8.230 nan 0.000 0.435 104 F N 0.058 119.927 119.950 -0.135 0.000 2.234 104 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 104 F C 2.334 178.098 175.800 -0.060 0.000 1.087 104 F CA 1.130 59.081 58.000 -0.081 0.000 1.340 104 F CB -0.125 38.835 39.000 -0.067 0.000 1.031 104 F HN 0.188 nan 8.300 nan 0.000 0.500 105 E N 0.249 120.511 120.200 0.104 0.000 2.051 105 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 105 E C 1.678 178.295 176.600 0.028 0.000 0.991 105 E CA 1.465 57.898 56.400 0.055 0.000 0.799 105 E CB -0.150 29.563 29.700 0.023 0.000 0.748 105 E HN 0.319 nan 8.360 nan 0.000 0.449 106 D N -0.015 120.379 120.400 -0.010 0.000 2.117 106 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 106 D C 1.978 178.277 176.300 -0.002 0.000 0.987 106 D CA 1.242 55.229 54.000 -0.022 0.000 0.829 106 D CB -0.502 40.263 40.800 -0.057 0.000 0.961 106 D HN 0.082 nan 8.370 nan 0.000 0.460 107 T N 0.774 115.334 114.554 0.010 0.000 2.684 107 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 107 T C 1.740 176.481 174.700 0.068 0.000 1.036 107 T CA 1.356 63.482 62.100 0.044 0.000 1.148 107 T CB -0.322 68.604 68.868 0.097 0.000 0.863 107 T HN 0.062 nan 8.240 nan 0.000 0.436 108 N N 0.989 119.738 118.700 0.081 0.000 2.104 108 N HA -0.008 4.732 4.740 -0.000 0.000 0.190 108 N C 1.739 177.280 175.510 0.052 0.000 1.024 108 N CA 1.079 54.168 53.050 0.065 0.000 0.853 108 N CB -0.514 38.008 38.487 0.058 0.000 1.008 108 N HN 0.344 nan 8.380 nan 0.000 0.424 109 L N -0.502 120.747 121.223 0.042 0.000 2.083 109 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 109 L C 2.338 179.246 176.870 0.063 0.000 1.083 109 L CA 0.808 55.673 54.840 0.042 0.000 0.752 109 L CB -0.444 41.625 42.059 0.017 0.000 0.899 109 L HN 0.321 nan 8.230 nan 0.000 0.433 110 C N -0.474 118.855 119.300 0.048 0.000 2.440 110 C HA -0.091 4.369 4.460 -0.000 0.000 0.278 110 C C 3.120 178.171 174.990 0.103 0.000 1.295 110 C CA 0.626 59.684 59.018 0.066 0.000 1.738 110 C CB -0.978 26.781 27.740 0.032 0.000 1.987 110 C HN 0.612 nan 8.230 nan 0.000 0.492 111 A N 0.584 123.449 122.820 0.075 0.000 1.873 111 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 111 A C 2.006 179.628 177.584 0.063 0.000 1.186 111 A CA 1.498 53.573 52.037 0.063 0.000 0.616 111 A CB -0.604 18.425 19.000 0.050 0.000 0.823 111 A HN 0.570 nan 8.150 nan 0.000 0.442 112 I N -1.203 119.407 120.570 0.067 0.000 2.361 112 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 112 I C 2.451 178.608 176.117 0.066 0.000 1.133 112 I CA 1.733 63.066 61.300 0.055 0.000 1.413 112 I CB -0.397 37.635 38.000 0.053 0.000 1.073 112 I HN 0.534 nan 8.210 nan 0.000 0.424 113 H N 1.134 120.209 119.070 0.009 0.000 2.421 113 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 113 H C 1.908 177.240 175.328 0.007 0.000 1.087 113 H CA 1.522 57.574 56.048 0.007 0.000 1.330 113 H CB 0.110 29.877 29.762 0.007 0.000 1.388 113 H HN 0.300 nan 8.280 nan 0.000 0.526 114 A N -0.048 122.780 122.820 0.013 0.000 2.327 114 A HA 0.172 4.492 4.320 -0.000 0.000 0.228 114 A C 0.620 178.181 177.584 -0.039 0.000 1.275 114 A CA 0.313 52.331 52.037 -0.032 0.000 0.875 114 A CB -0.324 18.692 19.000 0.027 0.000 0.925 114 A HN 0.540 nan 8.150 nan 0.000 0.493 115 K N -1.220 119.155 120.400 -0.043 0.000 3.230 115 K HA -0.174 4.146 4.320 -0.000 0.000 0.285 115 K C -0.057 176.538 176.600 -0.009 0.000 1.196 115 K CA 1.005 57.274 56.287 -0.030 0.000 0.838 115 K CB -1.227 31.249 32.500 -0.040 0.000 1.262 115 K HN 0.658 nan 8.250 nan 0.000 0.492 116 R N -0.339 120.163 120.500 0.003 0.000 2.902 116 R HA 0.466 4.806 4.340 -0.000 0.000 0.258 116 R C 1.135 177.443 176.300 0.013 0.000 1.071 116 R CA -0.124 55.981 56.100 0.009 0.000 1.024 116 R CB 1.437 31.745 30.300 0.015 0.000 1.184 116 R HN 0.054 nan 8.270 nan 0.000 0.492 117 V N -3.390 116.531 119.914 0.011 0.000 3.432 117 V HA 0.253 4.373 4.120 -0.000 0.000 0.298 117 V C 0.044 176.143 176.094 0.009 0.000 1.464 117 V CA -0.049 62.257 62.300 0.010 0.000 1.046 117 V CB 1.153 32.980 31.823 0.006 0.000 0.887 117 V HN 0.548 nan 8.190 nan 0.000 0.441 118 T N 4.837 119.398 114.554 0.011 0.000 2.749 118 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 118 T C 0.061 174.774 174.700 0.022 0.000 0.970 118 T CA -0.113 61.993 62.100 0.010 0.000 0.980 118 T CB 1.398 70.272 68.868 0.009 0.000 0.924 118 T HN 0.550 nan 8.240 nan 0.000 0.456 119 I N 1.434 122.019 120.570 0.025 0.000 2.575 119 I HA 0.596 4.766 4.170 -0.000 0.000 0.285 119 I C -0.227 175.921 176.117 0.051 0.000 1.085 119 I CA -0.477 60.853 61.300 0.050 0.000 1.403 119 I CB 0.474 38.524 38.000 0.083 0.000 1.409 119 I HN 0.475 nan 8.210 nan 0.000 0.557 120 M N 4.618 124.252 119.600 0.056 0.000 2.658 120 M HA 0.404 4.884 4.480 -0.000 0.000 0.295 120 M C -2.054 174.278 176.300 0.053 0.000 1.248 120 M CA -1.465 53.865 55.300 0.049 0.000 0.843 120 M CB 2.014 34.635 32.600 0.036 0.000 1.749 120 M HN 0.231 nan 8.290 nan 0.000 0.464 121 P HA -0.228 nan 4.420 nan 0.000 0.217 121 P C 0.798 178.118 177.300 0.032 0.000 1.151 121 P CA 1.585 64.709 63.100 0.041 0.000 0.849 121 P CB -0.106 31.614 31.700 0.034 0.000 0.787 122 K N -0.955 119.463 120.400 0.030 0.000 2.209 122 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 122 K C 1.161 177.777 176.600 0.028 0.000 1.048 122 K CA 1.542 57.845 56.287 0.027 0.000 0.940 122 K CB -0.723 31.793 32.500 0.027 0.000 0.729 122 K HN 0.133 nan 8.250 nan 0.000 0.451 123 D N 1.621 122.042 120.400 0.035 0.000 2.123 123 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 123 D C 2.146 178.457 176.300 0.018 0.000 0.976 123 D CA 0.931 54.951 54.000 0.034 0.000 0.831 123 D CB -0.097 40.733 40.800 0.050 0.000 0.974 123 D HN 0.261 nan 8.370 nan 0.000 0.469 124 I N 1.012 121.593 120.570 0.018 0.000 2.226 124 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 124 I C 2.433 178.540 176.117 -0.016 0.000 1.100 124 I CA 1.136 62.427 61.300 -0.016 0.000 1.374 124 I CB -0.225 37.764 38.000 -0.018 0.000 1.057 124 I HN -0.034 nan 8.210 nan 0.000 0.413 125 Q N 0.218 120.019 119.800 0.001 0.000 2.084 125 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 125 Q C 2.255 178.256 176.000 0.002 0.000 0.978 125 Q CA 1.439 57.245 55.803 0.004 0.000 0.844 125 Q CB -0.229 28.515 28.738 0.011 0.000 0.898 125 Q HN 0.371 nan 8.270 nan 0.000 0.426 126 L N 0.601 121.826 121.223 0.002 0.000 2.046 126 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 126 L C 2.147 179.008 176.870 -0.014 0.000 1.077 126 L CA 2.049 56.887 54.840 -0.003 0.000 0.747 126 L CB -0.810 41.250 42.059 0.002 0.000 0.896 126 L HN 0.137 nan 8.230 nan 0.000 0.432 127 A N -0.272 122.536 122.820 -0.020 0.000 1.883 127 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 127 A C 2.420 179.987 177.584 -0.028 0.000 1.186 127 A CA 1.877 53.894 52.037 -0.034 0.000 0.624 127 A CB -0.576 18.394 19.000 -0.051 0.000 0.822 127 A HN 0.515 nan 8.150 nan 0.000 0.444 128 R N -1.162 119.327 120.500 -0.019 0.000 2.092 128 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 128 R C 2.473 178.777 176.300 0.008 0.000 1.119 128 R CA 1.353 57.455 56.100 0.003 0.000 0.970 128 R CB -0.315 29.995 30.300 0.017 0.000 0.864 128 R HN 0.606 nan 8.270 nan 0.000 0.440 129 R N 1.169 121.670 120.500 0.002 0.000 2.081 129 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 129 R C 2.183 178.482 176.300 -0.002 0.000 1.131 129 R CA 1.286 57.387 56.100 0.002 0.000 0.960 129 R CB -0.196 30.105 30.300 0.001 0.000 0.856 129 R HN 0.139 nan 8.270 nan 0.000 0.436 130 I N 0.339 120.903 120.570 -0.010 0.000 2.315 130 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 130 I C 2.106 178.218 176.117 -0.008 0.000 1.117 130 I CA 1.184 62.475 61.300 -0.014 0.000 1.404 130 I CB -0.196 37.787 38.000 -0.028 0.000 1.071 130 I HN 0.182 nan 8.210 nan 0.000 0.419 131 R N 0.862 121.360 120.500 -0.004 0.000 2.285 131 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 131 R C 1.434 177.742 176.300 0.014 0.000 1.068 131 R CA 0.770 56.874 56.100 0.006 0.000 1.004 131 R CB -0.210 30.099 30.300 0.016 0.000 0.873 131 R HN 0.536 nan 8.270 nan 0.000 0.467 132 G N 0.868 109.675 108.800 0.012 0.000 2.136 132 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 132 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 132 G C 0.440 175.351 174.900 0.019 0.000 0.989 132 G CA 0.340 45.447 45.100 0.012 0.000 0.682 132 G HN 0.445 nan 8.290 nan 0.000 0.522 133 E N -0.687 119.529 120.200 0.028 0.000 2.385 133 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 133 E C 2.379 178.994 176.600 0.025 0.000 1.013 133 E CA 1.041 57.463 56.400 0.036 0.000 0.866 133 E CB 0.052 29.793 29.700 0.068 0.000 0.832 133 E HN 0.796 nan 8.360 nan 0.000 0.500 134 R N -0.940 119.572 120.500 0.019 0.000 2.637 134 R HA 0.371 4.711 4.340 -0.000 0.000 0.262 134 R C 0.833 177.139 176.300 0.010 0.000 0.959 134 R CA 0.337 56.445 56.100 0.014 0.000 1.061 134 R CB -0.118 30.191 30.300 0.015 0.000 1.610 134 R HN -0.007 nan 8.270 nan 0.000 0.548 135 A N 0.000 122.825 122.820 0.009 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.040 52.037 0.006 0.000 0.836 135 A CB 0.000 19.003 19.000 0.005 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486