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 3kxb_1_A DATA FIRST_RESID 42 DATA SEQUENCE RPGTVALREI RRYQESTELL IRKLPFQRLV REIAQDFKTD LRFQSSAVMA DATA SEQUENCE LQEASEAYLV ALFEDTNLCA IHAKRVTIMP KDIQLARRIR GE 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 42 R HA 0.000 nan 4.340 nan 0.000 0.208 42 R C 0.000 176.299 176.300 -0.002 0.000 0.893 42 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 42 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 43 P HA 0.044 nan 4.420 nan 0.000 0.255 43 P C 0.492 177.790 177.300 -0.003 0.000 1.173 43 P CA 2.014 65.112 63.100 -0.003 0.000 0.780 43 P CB 0.082 31.780 31.700 -0.003 0.000 0.758 44 G N 2.701 111.498 108.800 -0.004 0.000 2.399 44 G HA2 -0.325 3.635 3.960 0.000 0.000 0.216 44 G HA3 -0.325 3.635 3.960 0.000 0.000 0.216 44 G C 1.357 176.256 174.900 -0.003 0.000 1.096 44 G CA 0.461 45.558 45.100 -0.005 0.000 0.650 44 G HN 0.408 nan 8.290 nan 0.000 0.512 45 T N 1.552 116.105 114.554 -0.002 0.000 2.516 45 T HA -0.211 4.139 4.350 0.000 0.000 0.261 45 T C 2.392 177.092 174.700 0.000 0.000 1.130 45 T CA 3.010 65.109 62.100 -0.001 0.000 1.193 45 T CB -0.807 68.060 68.868 -0.002 0.000 0.864 45 T HN 0.603 nan 8.240 nan 0.000 0.410 46 V N 1.976 121.890 119.914 0.001 0.000 2.428 46 V HA -0.285 3.835 4.120 0.000 0.000 0.255 46 V C 2.800 178.901 176.094 0.012 0.000 1.080 46 V CA 1.804 64.107 62.300 0.005 0.000 1.083 46 V CB -1.424 30.402 31.823 0.006 0.000 0.665 46 V HN 0.631 nan 8.190 nan 0.000 0.461 47 A N -0.423 122.402 122.820 0.008 0.000 1.892 47 A HA -0.240 4.080 4.320 0.000 0.000 0.218 47 A C 2.154 179.747 177.584 0.015 0.000 1.188 47 A CA 2.247 54.289 52.037 0.009 0.000 0.631 47 A CB -0.585 18.411 19.000 -0.005 0.000 0.822 47 A HN 0.438 nan 8.150 nan 0.000 0.447 48 L N 0.201 121.428 121.223 0.007 0.000 2.046 48 L HA -0.169 4.171 4.340 0.000 0.000 0.208 48 L C 2.731 179.606 176.870 0.008 0.000 1.077 48 L CA 2.430 57.274 54.840 0.006 0.000 0.747 48 L CB -0.614 41.446 42.059 0.001 0.000 0.896 48 L HN 0.657 nan 8.230 nan 0.000 0.432 49 R N -0.889 119.613 120.500 0.003 0.000 2.148 49 R HA -0.114 4.226 4.340 0.000 0.000 0.227 49 R C 1.865 178.161 176.300 -0.007 0.000 1.103 49 R CA 1.428 57.523 56.100 -0.009 0.000 0.983 49 R CB -0.596 29.694 30.300 -0.017 0.000 0.874 49 R HN 0.376 nan 8.270 nan 0.000 0.451 50 E N 1.006 121.226 120.200 0.033 0.000 2.072 50 E HA -0.114 4.236 4.350 0.000 0.000 0.191 50 E C 2.027 178.726 176.600 0.164 0.000 0.985 50 E CA 1.454 57.922 56.400 0.113 0.000 0.801 50 E CB -0.103 29.707 29.700 0.183 0.000 0.750 50 E HN 0.401 nan 8.360 nan 0.000 0.452 51 I N 0.967 121.594 120.570 0.094 0.000 2.179 51 I HA -0.294 3.876 4.170 0.000 0.000 0.242 51 I C 2.493 178.644 176.117 0.058 0.000 1.088 51 I CA 0.935 62.282 61.300 0.079 0.000 1.357 51 I CB -0.285 37.735 38.000 0.033 0.000 1.051 51 I HN 0.063 nan 8.210 nan 0.000 0.409 52 R N 0.574 121.086 120.500 0.020 0.000 2.080 52 R HA -0.213 4.127 4.340 0.000 0.000 0.236 52 R C 2.326 178.609 176.300 -0.028 0.000 1.137 52 R CA 1.587 57.684 56.100 -0.005 0.000 0.943 52 R CB -0.891 29.398 30.300 -0.018 0.000 0.846 52 R HN 0.420 nan 8.270 nan 0.000 0.431 53 R N -0.233 120.218 120.500 -0.081 0.000 2.073 53 R HA -0.163 4.177 4.340 0.000 0.000 0.234 53 R C 1.958 178.155 176.300 -0.171 0.000 1.134 53 R CA 1.686 57.666 56.100 -0.200 0.000 0.952 53 R CB -0.230 29.826 30.300 -0.407 0.000 0.850 53 R HN 0.265 nan 8.270 nan 0.000 0.433 54 Y N 0.498 120.788 120.300 -0.016 0.000 2.262 54 Y HA -0.025 4.525 4.550 0.000 0.000 0.295 54 Y C 2.652 178.545 175.900 -0.012 0.000 1.121 54 Y CA 0.723 58.813 58.100 -0.016 0.000 1.144 54 Y CB 0.001 38.447 38.460 -0.023 0.000 1.043 54 Y HN 0.099 nan 8.280 nan 0.000 0.528 55 Q N 0.365 120.256 119.800 0.151 0.000 2.105 55 Q HA -0.369 3.971 4.340 0.000 0.000 0.217 55 Q C 1.645 177.676 176.000 0.053 0.000 1.029 55 Q CA 2.485 58.334 55.803 0.076 0.000 0.899 55 Q CB -0.500 28.267 28.738 0.049 0.000 1.000 55 Q HN 0.594 nan 8.270 nan 0.000 0.414 56 E N 0.856 121.074 120.200 0.030 0.000 2.463 56 E HA 0.036 4.386 4.350 0.000 0.000 0.193 56 E C -0.461 176.141 176.600 0.003 0.000 1.041 56 E CA -0.068 56.337 56.400 0.009 0.000 0.879 56 E CB 0.474 30.170 29.700 -0.007 0.000 0.997 56 E HN 0.249 nan 8.360 nan 0.000 0.478 57 S N -0.713 114.997 115.700 0.018 0.000 2.654 57 S HA 0.270 4.740 4.470 0.000 0.000 0.283 57 S C 0.800 175.427 174.600 0.044 0.000 1.180 57 S CA -0.178 58.037 58.200 0.025 0.000 1.021 57 S CB 1.486 64.702 63.200 0.028 0.000 1.018 57 S HN 0.202 nan 8.310 nan 0.000 0.532 58 T N -2.677 111.896 114.554 0.032 0.000 3.010 58 T HA 0.213 4.563 4.350 0.000 0.000 0.257 58 T C 0.085 174.800 174.700 0.025 0.000 1.020 58 T CA -0.339 61.777 62.100 0.027 0.000 0.938 58 T CB -0.575 68.303 68.868 0.016 0.000 1.049 58 T HN 0.747 nan 8.240 nan 0.000 0.522 59 E N 1.876 122.095 120.200 0.032 0.000 2.458 59 E HA 0.313 4.663 4.350 0.000 0.000 0.264 59 E C -0.170 176.442 176.600 0.020 0.000 1.097 59 E CA -0.688 55.728 56.400 0.026 0.000 0.973 59 E CB 0.199 29.922 29.700 0.038 0.000 0.963 59 E HN 0.010 nan 8.360 nan 0.000 0.451 60 L N 1.103 122.323 121.223 -0.005 0.000 2.476 60 L HA 0.142 4.482 4.340 0.000 0.000 0.255 60 L C 0.867 177.727 176.870 -0.016 0.000 1.218 60 L CA 0.349 55.170 54.840 -0.033 0.000 0.819 60 L CB 0.233 42.247 42.059 -0.076 0.000 1.119 60 L HN 0.743 nan 8.230 nan 0.000 0.485 61 L N 0.484 121.683 121.223 -0.039 0.000 3.017 61 L HA 0.311 4.651 4.340 0.000 0.000 0.265 61 L C 0.135 176.982 176.870 -0.037 0.000 1.128 61 L CA 0.016 54.830 54.840 -0.043 0.000 0.984 61 L CB 0.457 42.469 42.059 -0.077 0.000 1.464 61 L HN 0.369 nan 8.230 nan 0.000 0.556 62 I N 0.586 121.138 120.570 -0.030 0.000 2.532 62 I HA 0.203 4.373 4.170 0.000 0.000 0.292 62 I C 0.464 176.584 176.117 0.006 0.000 1.014 62 I CA -0.430 60.876 61.300 0.009 0.000 1.340 62 I CB 0.926 38.965 38.000 0.066 0.000 1.422 62 I HN 0.022 nan 8.210 nan 0.000 0.528 63 R N 4.011 124.534 120.500 0.039 0.000 2.490 63 R HA 0.160 4.500 4.340 0.000 0.000 0.280 63 R C 0.901 177.241 176.300 0.067 0.000 1.077 63 R CA -0.477 55.646 56.100 0.038 0.000 1.065 63 R CB 0.874 31.196 30.300 0.038 0.000 1.003 63 R HN 0.568 nan 8.270 nan 0.000 0.470 64 K N 1.403 121.830 120.400 0.045 0.000 1.991 64 K HA -0.226 4.094 4.320 0.000 0.000 0.212 64 K C 1.947 178.607 176.600 0.100 0.000 1.049 64 K CA 1.432 57.760 56.287 0.067 0.000 0.932 64 K CB -0.273 32.247 32.500 0.033 0.000 0.717 64 K HN 0.350 nan 8.250 nan 0.000 0.441 65 L N 1.689 122.947 121.223 0.060 0.000 2.012 65 L HA -0.125 4.215 4.340 0.000 0.000 0.210 65 L C -1.163 175.730 176.870 0.040 0.000 1.073 65 L CA 1.920 56.785 54.840 0.041 0.000 0.748 65 L CB -1.098 40.975 42.059 0.025 0.000 0.891 65 L HN 0.046 nan 8.230 nan 0.000 0.431 66 P HA -0.203 nan 4.420 nan 0.000 0.216 66 P C 1.718 179.040 177.300 0.037 0.000 1.153 66 P CA 1.503 64.626 63.100 0.037 0.000 0.848 66 P CB -0.255 31.477 31.700 0.053 0.000 0.787 67 F N 0.313 120.243 119.950 -0.035 0.000 2.171 67 F HA -0.182 4.346 4.527 0.000 0.000 0.300 67 F C 2.469 178.221 175.800 -0.080 0.000 1.090 67 F CA 1.545 59.518 58.000 -0.045 0.000 1.293 67 F CB -0.534 38.446 39.000 -0.033 0.000 1.013 67 F HN -0.126 nan 8.300 nan 0.000 0.486 68 Q N 0.056 119.889 119.800 0.054 0.000 2.050 68 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 68 Q C 2.441 178.325 176.000 -0.193 0.000 0.980 68 Q CA 1.585 57.342 55.803 -0.078 0.000 0.840 68 Q CB -0.116 28.610 28.738 -0.019 0.000 0.898 68 Q HN 0.364 nan 8.270 nan 0.000 0.424 69 R N -0.057 120.366 120.500 -0.128 0.000 2.091 69 R HA -0.185 4.155 4.340 0.000 0.000 0.238 69 R C 2.377 178.567 176.300 -0.184 0.000 1.136 69 R CA 1.290 57.314 56.100 -0.128 0.000 0.959 69 R CB -0.481 29.772 30.300 -0.078 0.000 0.856 69 R HN 0.260 nan 8.270 nan 0.000 0.437 70 L N 0.793 121.872 121.223 -0.240 0.000 2.017 70 L HA -0.156 4.184 4.340 0.000 0.000 0.208 70 L C 2.175 178.846 176.870 -0.331 0.000 1.073 70 L CA 1.568 56.240 54.840 -0.281 0.000 0.745 70 L CB -0.486 41.361 42.059 -0.352 0.000 0.894 70 L HN -0.092 nan 8.230 nan 0.000 0.432 71 V N -0.062 119.564 119.914 -0.479 0.000 2.332 71 V HA -0.322 3.798 4.120 0.000 0.000 0.248 71 V C 2.738 178.627 176.094 -0.342 0.000 1.055 71 V CA 2.211 64.242 62.300 -0.449 0.000 1.038 71 V CB -0.629 30.849 31.823 -0.574 0.000 0.651 71 V HN 0.471 nan 8.190 nan 0.000 0.450 72 R N -0.374 119.911 120.500 -0.360 0.000 2.092 72 R HA -0.169 4.171 4.340 0.000 0.000 0.231 72 R C 2.397 178.660 176.300 -0.061 0.000 1.119 72 R CA 1.569 57.563 56.100 -0.176 0.000 0.970 72 R CB -0.317 29.899 30.300 -0.139 0.000 0.864 72 R HN 0.663 nan 8.270 nan 0.000 0.440 73 E N 1.244 121.378 120.200 -0.109 0.000 2.051 73 E HA -0.203 4.147 4.350 0.000 0.000 0.192 73 E C 1.927 178.458 176.600 -0.115 0.000 0.991 73 E CA 1.220 57.563 56.400 -0.096 0.000 0.799 73 E CB -0.037 29.599 29.700 -0.106 0.000 0.748 73 E HN 0.273 nan 8.360 nan 0.000 0.449 74 I N 1.078 121.573 120.570 -0.126 0.000 2.226 74 I HA -0.254 3.916 4.170 0.000 0.000 0.245 74 I C 2.582 178.597 176.117 -0.170 0.000 1.100 74 I CA 1.092 62.298 61.300 -0.156 0.000 1.374 74 I CB -0.264 37.692 38.000 -0.074 0.000 1.057 74 I HN 0.204 nan 8.210 nan 0.000 0.413 75 A N -0.070 122.774 122.820 0.041 0.000 1.930 75 A HA -0.273 4.047 4.320 0.000 0.000 0.217 75 A C 2.224 179.852 177.584 0.072 0.000 1.175 75 A CA 1.660 53.827 52.037 0.216 0.000 0.627 75 A CB -0.595 18.688 19.000 0.471 0.000 0.815 75 A HN 0.400 nan 8.150 nan 0.000 0.443 76 Q N 0.408 120.215 119.800 0.011 0.000 2.248 76 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 76 Q C 0.825 176.767 176.000 -0.097 0.000 0.984 76 Q CA 1.969 57.762 55.803 -0.017 0.000 0.875 76 Q CB -0.355 28.368 28.738 -0.025 0.000 0.910 76 Q HN 0.628 nan 8.270 nan 0.000 0.433 77 D N -1.329 118.915 120.400 -0.260 0.000 2.317 77 D HA -0.059 4.581 4.640 0.000 0.000 0.211 77 D C 0.820 176.910 176.300 -0.350 0.000 0.966 77 D CA 0.708 54.488 54.000 -0.367 0.000 0.876 77 D CB -0.016 40.448 40.800 -0.560 0.000 0.927 77 D HN 0.393 nan 8.370 nan 0.000 0.519 78 F N -0.007 119.949 119.950 0.011 0.000 2.559 78 F HA 0.235 4.762 4.527 0.000 0.000 0.286 78 F C 1.143 176.943 175.800 -0.001 0.000 1.108 78 F CA -0.085 57.918 58.000 0.004 0.000 1.436 78 F CB 0.801 39.805 39.000 0.007 0.000 1.130 78 F HN -0.318 nan 8.300 nan 0.000 0.584 79 K N 0.728 121.221 120.400 0.154 0.000 2.575 79 K HA 0.184 4.504 4.320 0.000 0.000 0.255 79 K C -0.760 175.870 176.600 0.050 0.000 0.953 79 K CA -0.428 55.909 56.287 0.083 0.000 0.840 79 K CB 1.465 34.007 32.500 0.070 0.000 1.303 79 K HN 0.033 nan 8.250 nan 0.000 0.438 80 T N 0.360 114.931 114.554 0.028 0.000 2.868 80 T HA 0.180 4.530 4.350 0.000 0.000 0.292 80 T C 0.333 175.044 174.700 0.019 0.000 1.028 80 T CA 0.259 62.371 62.100 0.020 0.000 1.059 80 T CB 0.856 69.730 68.868 0.010 0.000 0.991 80 T HN 0.766 nan 8.240 nan 0.000 0.531 81 D N -0.178 120.236 120.400 0.023 0.000 2.689 81 D HA -0.152 4.488 4.640 0.000 0.000 0.237 81 D C -0.678 175.633 176.300 0.017 0.000 1.148 81 D CA 0.445 54.458 54.000 0.022 0.000 0.656 81 D CB -1.556 39.251 40.800 0.012 0.000 1.050 81 D HN 0.649 nan 8.370 nan 0.000 0.426 82 L N 0.170 121.411 121.223 0.030 0.000 2.399 82 L HA 0.563 4.903 4.340 0.000 0.000 0.265 82 L C 1.343 178.223 176.870 0.018 0.000 1.089 82 L CA -0.729 54.097 54.840 -0.024 0.000 0.802 82 L CB 1.243 43.249 42.059 -0.088 0.000 1.180 82 L HN 0.000 nan 8.230 nan 0.000 0.454 83 R N 0.997 121.459 120.500 -0.064 0.000 2.832 83 R HA 0.620 4.960 4.340 0.000 0.000 0.271 83 R C -1.607 174.641 176.300 -0.086 0.000 0.996 83 R CA -0.725 55.393 56.100 0.030 0.000 0.977 83 R CB 1.948 32.257 30.300 0.015 0.000 1.168 83 R HN 0.255 nan 8.270 nan 0.000 0.482 84 F N 0.658 120.621 119.950 0.022 0.000 2.529 84 F HA 0.277 4.804 4.527 0.000 0.000 0.320 84 F C 0.370 176.186 175.800 0.028 0.000 1.118 84 F CA -0.712 57.305 58.000 0.028 0.000 0.915 84 F CB 2.046 41.068 39.000 0.036 0.000 1.161 84 F HN 0.196 nan 8.300 nan 0.000 0.445 85 Q N 0.992 120.892 119.800 0.165 0.000 2.421 85 Q HA 0.093 4.433 4.340 0.000 0.000 0.255 85 Q C 1.297 177.388 176.000 0.151 0.000 1.013 85 Q CA 0.402 56.275 55.803 0.117 0.000 0.895 85 Q CB 1.243 30.026 28.738 0.074 0.000 1.271 85 Q HN 0.880 nan 8.270 nan 0.000 0.460 86 S N 0.767 116.529 115.700 0.104 0.000 2.368 86 S HA -0.195 4.275 4.470 0.000 0.000 0.225 86 S C 1.869 176.521 174.600 0.087 0.000 1.030 86 S CA 1.780 60.034 58.200 0.091 0.000 0.999 86 S CB -0.352 62.884 63.200 0.061 0.000 0.844 86 S HN 0.710 nan 8.310 nan 0.000 0.459 87 S N 2.022 117.767 115.700 0.075 0.000 2.442 87 S HA 0.158 4.628 4.470 0.000 0.000 0.236 87 S C 2.033 176.685 174.600 0.087 0.000 1.007 87 S CA 0.829 59.067 58.200 0.065 0.000 0.965 87 S CB -0.897 62.332 63.200 0.049 0.000 0.773 87 S HN 0.852 nan 8.310 nan 0.000 0.504 88 A N 1.646 124.543 122.820 0.128 0.000 1.873 88 A HA 0.122 4.442 4.320 0.000 0.000 0.215 88 A C 2.392 180.096 177.584 0.201 0.000 1.186 88 A CA 1.452 53.595 52.037 0.176 0.000 0.616 88 A CB -1.052 18.096 19.000 0.247 0.000 0.823 88 A HN 0.427 nan 8.150 nan 0.000 0.442 89 V N 0.059 120.089 119.914 0.192 0.000 2.407 89 V HA -0.273 3.847 4.120 0.000 0.000 0.248 89 V C 2.684 178.855 176.094 0.127 0.000 1.055 89 V CA 1.920 64.308 62.300 0.146 0.000 1.049 89 V CB -0.675 31.193 31.823 0.076 0.000 0.662 89 V HN 0.478 nan 8.190 nan 0.000 0.455 90 M N -0.060 119.584 119.600 0.074 0.000 2.086 90 M HA -0.134 4.346 4.480 0.000 0.000 0.261 90 M C 2.452 178.757 176.300 0.009 0.000 1.067 90 M CA 2.255 57.564 55.300 0.015 0.000 1.116 90 M CB -1.537 31.072 32.600 0.015 0.000 1.348 90 M HN 0.402 nan 8.290 nan 0.000 0.407 91 A N 0.102 122.950 122.820 0.048 0.000 1.908 91 A HA -0.167 4.153 4.320 0.000 0.000 0.218 91 A C 2.170 179.787 177.584 0.056 0.000 1.181 91 A CA 1.366 53.430 52.037 0.045 0.000 0.627 91 A CB -0.819 18.217 19.000 0.061 0.000 0.818 91 A HN 0.367 nan 8.150 nan 0.000 0.445 92 L N -0.383 120.906 121.223 0.110 0.000 2.046 92 L HA -0.180 4.160 4.340 0.000 0.000 0.208 92 L C 2.593 179.538 176.870 0.125 0.000 1.077 92 L CA 2.187 57.135 54.840 0.180 0.000 0.747 92 L CB -1.013 41.224 42.059 0.296 0.000 0.896 92 L HN 0.561 nan 8.230 nan 0.000 0.432 93 Q N -1.165 118.565 119.800 -0.117 0.000 2.123 93 Q HA -0.164 4.177 4.340 0.000 0.000 0.199 93 Q C 1.988 177.801 176.000 -0.311 0.000 0.966 93 Q CA 0.969 56.368 55.803 -0.674 0.000 0.845 93 Q CB 0.226 28.437 28.738 -0.879 0.000 0.907 93 Q HN 0.470 nan 8.270 nan 0.000 0.439 94 E N 0.063 120.177 120.200 -0.143 0.000 2.051 94 E HA -0.169 4.181 4.350 0.000 0.000 0.192 94 E C 1.802 178.391 176.600 -0.018 0.000 0.991 94 E CA 1.145 57.504 56.400 -0.068 0.000 0.799 94 E CB -0.099 29.582 29.700 -0.032 0.000 0.748 94 E HN 0.379 nan 8.360 nan 0.000 0.449 95 A N 0.827 123.654 122.820 0.012 0.000 1.929 95 A HA -0.096 4.224 4.320 0.000 0.000 0.216 95 A C 2.479 180.119 177.584 0.092 0.000 1.176 95 A CA 1.487 53.554 52.037 0.051 0.000 0.628 95 A CB -0.338 18.691 19.000 0.048 0.000 0.816 95 A HN 0.130 nan 8.150 nan 0.000 0.444 96 S N -0.245 115.509 115.700 0.090 0.000 2.355 96 S HA -0.145 4.325 4.470 0.000 0.000 0.222 96 S C 1.881 176.581 174.600 0.167 0.000 1.031 96 S CA 1.500 59.798 58.200 0.163 0.000 0.993 96 S CB -0.262 63.093 63.200 0.259 0.000 0.859 96 S HN 0.694 nan 8.310 nan 0.000 0.453 97 E N 1.147 121.380 120.200 0.055 0.000 2.072 97 E HA -0.026 4.324 4.350 0.000 0.000 0.190 97 E C 2.379 179.017 176.600 0.063 0.000 0.982 97 E CA 0.858 57.284 56.400 0.044 0.000 0.803 97 E CB -0.234 29.447 29.700 -0.030 0.000 0.755 97 E HN 0.481 nan 8.360 nan 0.000 0.453 98 A N 1.021 123.878 122.820 0.061 0.000 1.933 98 A HA -0.226 4.094 4.320 0.000 0.000 0.218 98 A C 2.039 179.673 177.584 0.084 0.000 1.175 98 A CA 1.421 53.495 52.037 0.062 0.000 0.628 98 A CB -0.740 18.294 19.000 0.056 0.000 0.814 98 A HN 0.422 nan 8.150 nan 0.000 0.444 99 Y N 0.298 120.599 120.300 0.002 0.000 2.163 99 Y HA -0.125 4.426 4.550 0.000 0.000 0.288 99 Y C 1.907 177.787 175.900 -0.034 0.000 1.136 99 Y CA 1.842 59.936 58.100 -0.011 0.000 1.147 99 Y CB -0.287 38.170 38.460 -0.005 0.000 0.987 99 Y HN 0.202 nan 8.280 nan 0.000 0.509 100 L N -1.178 119.983 121.223 -0.103 0.000 2.072 100 L HA -0.180 4.160 4.340 0.000 0.000 0.205 100 L C 2.406 179.176 176.870 -0.167 0.000 1.079 100 L CA 0.997 55.685 54.840 -0.252 0.000 0.752 100 L CB -0.715 41.342 42.059 -0.003 0.000 0.906 100 L HN 0.112 nan 8.230 nan 0.000 0.436 101 V N 0.383 120.312 119.914 0.026 0.000 2.282 101 V HA -0.369 3.751 4.120 0.000 0.000 0.249 101 V C 2.765 178.875 176.094 0.027 0.000 1.057 101 V CA 2.076 64.439 62.300 0.104 0.000 1.032 101 V CB -0.972 30.892 31.823 0.068 0.000 0.645 101 V HN 0.518 nan 8.190 nan 0.000 0.447 102 A N -0.509 122.271 122.820 -0.067 0.000 1.933 102 A HA -0.178 4.142 4.320 0.000 0.000 0.218 102 A C 2.145 179.636 177.584 -0.155 0.000 1.175 102 A CA 2.010 53.996 52.037 -0.086 0.000 0.628 102 A CB -0.539 18.411 19.000 -0.084 0.000 0.814 102 A HN 0.465 nan 8.150 nan 0.000 0.444 103 L N -1.370 119.654 121.223 -0.332 0.000 2.093 103 L HA -0.002 4.338 4.340 0.000 0.000 0.208 103 L C 2.125 178.831 176.870 -0.273 0.000 1.085 103 L CA 1.714 56.312 54.840 -0.402 0.000 0.755 103 L CB -0.757 40.889 42.059 -0.688 0.000 0.904 103 L HN 0.408 nan 8.230 nan 0.000 0.435 104 F N -0.020 119.852 119.950 -0.129 0.000 2.269 104 F HA -0.182 4.345 4.527 0.000 0.000 0.301 104 F C 2.359 178.123 175.800 -0.059 0.000 1.082 104 F CA 1.116 59.069 58.000 -0.079 0.000 1.360 104 F CB -0.060 38.900 39.000 -0.067 0.000 1.041 104 F HN 0.209 nan 8.300 nan 0.000 0.512 105 E N 0.220 120.480 120.200 0.100 0.000 2.047 105 E HA -0.207 4.143 4.350 0.000 0.000 0.191 105 E C 1.668 178.285 176.600 0.028 0.000 0.987 105 E CA 1.461 57.894 56.400 0.055 0.000 0.799 105 E CB -0.120 29.594 29.700 0.023 0.000 0.752 105 E HN 0.327 nan 8.360 nan 0.000 0.449 106 D N -0.129 120.265 120.400 -0.010 0.000 2.178 106 D HA -0.102 4.538 4.640 0.000 0.000 0.202 106 D C 1.897 178.192 176.300 -0.008 0.000 0.974 106 D CA 1.123 55.109 54.000 -0.023 0.000 0.841 106 D CB -0.459 40.308 40.800 -0.056 0.000 0.953 106 D HN 0.083 nan 8.370 nan 0.000 0.478 107 T N 0.585 115.143 114.554 0.006 0.000 2.746 107 T HA -0.149 4.201 4.350 0.000 0.000 0.267 107 T C 1.748 176.486 174.700 0.063 0.000 1.039 107 T CA 1.182 63.303 62.100 0.035 0.000 1.142 107 T CB -0.258 68.654 68.868 0.074 0.000 0.866 107 T HN 0.058 nan 8.240 nan 0.000 0.444 108 N N 0.953 119.699 118.700 0.077 0.000 2.120 108 N HA 0.026 4.766 4.740 0.000 0.000 0.188 108 N C 1.696 177.237 175.510 0.051 0.000 1.024 108 N CA 0.923 54.012 53.050 0.064 0.000 0.852 108 N CB -0.441 38.081 38.487 0.058 0.000 1.003 108 N HN 0.328 nan 8.380 nan 0.000 0.424 109 L N -0.590 120.657 121.223 0.040 0.000 2.131 109 L HA -0.183 4.157 4.340 0.000 0.000 0.210 109 L C 2.183 179.089 176.870 0.059 0.000 1.092 109 L CA 0.706 55.571 54.840 0.040 0.000 0.759 109 L CB -0.374 41.694 42.059 0.014 0.000 0.903 109 L HN 0.335 nan 8.230 nan 0.000 0.435 110 C N -0.604 118.720 119.300 0.040 0.000 2.457 110 C HA -0.027 4.433 4.460 0.000 0.000 0.278 110 C C 3.109 178.162 174.990 0.105 0.000 1.309 110 C CA 0.505 59.554 59.018 0.053 0.000 1.735 110 C CB -0.883 26.867 27.740 0.016 0.000 1.992 110 C HN 0.603 nan 8.230 nan 0.000 0.493 111 A N 0.745 123.611 122.820 0.076 0.000 1.858 111 A HA -0.130 4.190 4.320 0.000 0.000 0.216 111 A C 2.003 179.628 177.584 0.068 0.000 1.190 111 A CA 1.673 53.749 52.037 0.067 0.000 0.617 111 A CB -0.607 18.424 19.000 0.052 0.000 0.827 111 A HN 0.556 nan 8.150 nan 0.000 0.443 112 I N -1.499 119.113 120.570 0.070 0.000 2.252 112 I HA -0.236 3.934 4.170 0.000 0.000 0.245 112 I C 2.403 178.559 176.117 0.066 0.000 1.102 112 I CA 1.608 62.941 61.300 0.055 0.000 1.385 112 I CB -0.447 37.582 38.000 0.049 0.000 1.064 112 I HN 0.571 nan 8.210 nan 0.000 0.414 113 H N 1.247 120.321 119.070 0.008 0.000 2.400 113 H HA -0.220 4.336 4.556 0.000 0.000 0.295 113 H C 1.914 177.246 175.328 0.006 0.000 1.118 113 H CA 1.810 57.862 56.048 0.006 0.000 1.256 113 H CB 0.079 29.845 29.762 0.006 0.000 1.365 113 H HN 0.356 nan 8.280 nan 0.000 0.502 114 A N -0.152 122.689 122.820 0.036 0.000 2.278 114 A HA 0.146 4.466 4.320 0.000 0.000 0.212 114 A C 0.637 178.202 177.584 -0.032 0.000 1.213 114 A CA 0.371 52.401 52.037 -0.012 0.000 0.840 114 A CB -0.157 18.870 19.000 0.046 0.000 0.866 114 A HN 0.546 nan 8.150 nan 0.000 0.489 115 K N -0.821 119.558 120.400 -0.035 0.000 3.117 115 K HA -0.182 4.138 4.320 0.000 0.000 0.269 115 K C -0.114 176.482 176.600 -0.007 0.000 1.098 115 K CA 0.922 57.194 56.287 -0.025 0.000 0.785 115 K CB -1.320 31.158 32.500 -0.038 0.000 1.242 115 K HN 0.650 nan 8.250 nan 0.000 0.491 116 R N -0.585 119.919 120.500 0.006 0.000 2.923 116 R HA 0.500 4.840 4.340 0.000 0.000 0.252 116 R C 1.254 177.562 176.300 0.013 0.000 1.130 116 R CA -0.157 55.949 56.100 0.010 0.000 1.043 116 R CB 1.389 31.699 30.300 0.016 0.000 1.205 116 R HN 0.057 nan 8.270 nan 0.000 0.495 117 V N -3.922 115.998 119.914 0.010 0.000 3.480 117 V HA 0.146 4.266 4.120 0.000 0.000 0.263 117 V C 0.684 176.782 176.094 0.007 0.000 1.442 117 V CA 0.094 62.399 62.300 0.009 0.000 1.053 117 V CB 1.028 32.853 31.823 0.003 0.000 0.846 117 V HN 0.663 nan 8.190 nan 0.000 0.440 118 T N 3.883 118.442 114.554 0.008 0.000 2.834 118 T HA 0.456 4.806 4.350 0.000 0.000 0.298 118 T C 0.185 174.899 174.700 0.023 0.000 0.966 118 T CA -0.248 61.858 62.100 0.010 0.000 1.141 118 T CB -0.160 68.713 68.868 0.009 0.000 0.905 118 T HN 0.588 nan 8.240 nan 0.000 0.535 119 I N 3.794 124.382 120.570 0.030 0.000 2.529 119 I HA 0.429 4.599 4.170 0.000 0.000 0.284 119 I C -0.069 176.080 176.117 0.053 0.000 1.082 119 I CA -0.590 60.743 61.300 0.055 0.000 1.406 119 I CB 0.581 38.637 38.000 0.093 0.000 1.405 119 I HN 0.591 nan 8.210 nan 0.000 0.548 120 M N 5.625 125.256 119.600 0.052 0.000 2.852 120 M HA 0.456 4.936 4.480 0.000 0.000 0.301 120 M C -1.885 174.445 176.300 0.050 0.000 1.229 120 M CA -1.533 53.795 55.300 0.046 0.000 0.832 120 M CB 1.301 33.921 32.600 0.034 0.000 1.726 120 M HN 0.245 nan 8.290 nan 0.000 0.497 121 P HA -0.166 nan 4.420 nan 0.000 0.216 121 P C 0.588 177.902 177.300 0.024 0.000 1.150 121 P CA 1.399 64.519 63.100 0.033 0.000 0.837 121 P CB -0.099 31.618 31.700 0.028 0.000 0.786 122 K N -0.964 119.450 120.400 0.024 0.000 2.283 122 K HA -0.113 4.207 4.320 0.000 0.000 0.202 122 K C 1.185 177.797 176.600 0.020 0.000 1.048 122 K CA 1.356 57.655 56.287 0.020 0.000 0.948 122 K CB -0.622 31.891 32.500 0.022 0.000 0.742 122 K HN 0.089 nan 8.250 nan 0.000 0.458 123 D N 1.640 122.056 120.400 0.026 0.000 2.103 123 D HA -0.045 4.595 4.640 0.000 0.000 0.199 123 D C 2.080 178.383 176.300 0.006 0.000 0.978 123 D CA 0.992 55.007 54.000 0.025 0.000 0.829 123 D CB -0.089 40.737 40.800 0.043 0.000 0.981 123 D HN 0.243 nan 8.370 nan 0.000 0.464 124 I N 1.055 121.626 120.570 0.002 0.000 2.226 124 I HA -0.299 3.871 4.170 0.000 0.000 0.245 124 I C 2.491 178.590 176.117 -0.031 0.000 1.100 124 I CA 1.173 62.452 61.300 -0.036 0.000 1.374 124 I CB -0.200 37.773 38.000 -0.045 0.000 1.057 124 I HN -0.024 nan 8.210 nan 0.000 0.413 125 Q N 0.125 119.918 119.800 -0.011 0.000 2.050 125 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 125 Q C 2.248 178.242 176.000 -0.009 0.000 0.980 125 Q CA 1.545 57.344 55.803 -0.006 0.000 0.840 125 Q CB -0.270 28.469 28.738 0.002 0.000 0.898 125 Q HN 0.362 nan 8.270 nan 0.000 0.424 126 L N 0.729 121.947 121.223 -0.008 0.000 1.989 126 L HA -0.188 4.152 4.340 0.000 0.000 0.211 126 L C 2.180 179.036 176.870 -0.024 0.000 1.071 126 L CA 2.290 57.122 54.840 -0.013 0.000 0.749 126 L CB -0.981 41.071 42.059 -0.012 0.000 0.890 126 L HN 0.165 nan 8.230 nan 0.000 0.431 127 A N -0.435 122.366 122.820 -0.031 0.000 1.883 127 A HA -0.253 4.067 4.320 0.000 0.000 0.217 127 A C 2.422 179.985 177.584 -0.035 0.000 1.186 127 A CA 2.077 54.088 52.037 -0.043 0.000 0.624 127 A CB -0.610 18.355 19.000 -0.059 0.000 0.822 127 A HN 0.549 nan 8.150 nan 0.000 0.444 128 R N -1.247 119.236 120.500 -0.028 0.000 2.075 128 R HA -0.123 4.217 4.340 0.000 0.000 0.232 128 R C 2.461 178.761 176.300 -0.000 0.000 1.126 128 R CA 1.485 57.581 56.100 -0.007 0.000 0.963 128 R CB -0.288 30.014 30.300 0.004 0.000 0.858 128 R HN 0.525 nan 8.270 nan 0.000 0.435 129 R N 1.664 122.161 120.500 -0.005 0.000 2.073 129 R HA -0.064 4.276 4.340 0.000 0.000 0.234 129 R C 1.905 178.201 176.300 -0.007 0.000 1.134 129 R CA 1.594 57.692 56.100 -0.003 0.000 0.952 129 R CB -0.684 29.613 30.300 -0.004 0.000 0.850 129 R HN 0.192 nan 8.270 nan 0.000 0.433 130 I N 0.280 120.841 120.570 -0.015 0.000 2.361 130 I HA -0.203 3.967 4.170 0.000 0.000 0.251 130 I C 2.376 178.485 176.117 -0.012 0.000 1.133 130 I CA 1.248 62.537 61.300 -0.018 0.000 1.413 130 I CB -0.255 37.726 38.000 -0.031 0.000 1.073 130 I HN 0.202 nan 8.210 nan 0.000 0.424 131 R N 0.614 121.109 120.500 -0.009 0.000 2.193 131 R HA -0.070 4.270 4.340 0.000 0.000 0.229 131 R C 1.541 177.846 176.300 0.009 0.000 1.110 131 R CA 0.962 57.063 56.100 0.002 0.000 0.988 131 R CB -0.177 30.128 30.300 0.010 0.000 0.871 131 R HN 0.545 nan 8.270 nan 0.000 0.458 132 G N 0.590 109.394 108.800 0.007 0.000 2.141 132 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 132 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 132 G C -0.157 174.751 174.900 0.012 0.000 0.982 132 G CA 0.132 45.237 45.100 0.007 0.000 0.662 132 G HN 0.384 nan 8.290 nan 0.000 0.527 133 E N 0.000 120.212 120.200 0.021 0.000 2.725 133 E HA 0.000 4.350 4.350 0.000 0.000 0.291 133 E CA 0.000 56.416 56.400 0.027 0.000 0.976 133 E CB 0.000 29.734 29.700 0.056 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440