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 2qra_1_D DATA FIRST_RESID 3022 DATA SEQUENCE EFVEEFNRLK TFANFPSGSP VSASTLARAG FLYTGEGDTV RCFSCHAAVD DATA SEQUENCE RWQYGDSAVG RHRKVSPNCR FINGFYLE 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 3022 E HA 0.000 nan 4.350 nan 0.000 0.000 3022 E C 0.000 176.432 176.600 -0.280 0.000 0.000 3022 E CA 0.000 56.266 56.400 -0.224 0.000 0.000 3022 E CB 0.000 29.460 29.700 -0.400 0.000 0.000 3023 F N 2.283 122.042 119.950 -0.319 0.000 2.664 3023 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 3023 F C 2.077 177.251 175.800 -1.043 0.000 1.164 3023 F CA 0.518 58.159 58.000 -0.599 0.000 1.472 3023 F CB 0.274 38.899 39.000 -0.625 0.000 1.108 3023 F HN -0.009 nan 8.300 nan 0.000 0.596 3024 V N -0.614 118.936 119.914 -0.607 0.000 2.688 3024 V HA -0.250 3.870 4.120 -0.000 0.000 0.256 3024 V C 0.919 176.901 176.094 -0.188 0.000 1.084 3024 V CA 1.353 63.402 62.300 -0.418 0.000 1.103 3024 V CB -0.656 31.220 31.823 0.088 0.000 0.688 3024 V HN 0.177 nan 8.190 nan 0.000 0.480 3025 E N 0.424 120.548 120.200 -0.127 0.000 2.229 3025 E HA 0.078 4.428 4.350 -0.000 0.000 0.283 3025 E C 1.178 177.778 176.600 0.001 0.000 1.030 3025 E CA -0.022 56.374 56.400 -0.006 0.000 0.836 3025 E CB 0.975 30.698 29.700 0.038 0.000 1.068 3025 E HN 0.365 nan 8.360 nan 0.000 0.401 3026 E N 3.723 123.952 120.200 0.047 0.000 2.097 3026 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 3026 E C 1.074 177.738 176.600 0.106 0.000 1.000 3026 E CA 1.153 57.583 56.400 0.051 0.000 0.804 3026 E CB -0.121 29.628 29.700 0.083 0.000 0.740 3026 E HN 0.712 nan 8.360 nan 0.000 0.454 3027 F N 2.072 122.015 119.950 -0.011 0.000 2.102 3027 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 3027 F C 1.941 177.768 175.800 0.045 0.000 1.105 3027 F CA 1.587 59.590 58.000 0.005 0.000 1.239 3027 F CB -0.434 38.569 39.000 0.005 0.000 0.991 3027 F HN 0.069 nan 8.300 nan 0.000 0.474 3028 N N 0.310 119.085 118.700 0.124 0.000 2.334 3028 N HA -0.173 4.566 4.740 -0.000 0.000 0.187 3028 N C 1.878 177.517 175.510 0.214 0.000 1.016 3028 N CA 1.090 54.225 53.050 0.143 0.000 0.879 3028 N CB -0.358 38.233 38.487 0.174 0.000 0.965 3028 N HN 0.419 nan 8.380 nan 0.000 0.438 3029 R N -0.176 120.358 120.500 0.057 0.000 2.075 3029 R HA 0.092 4.432 4.340 -0.000 0.000 0.220 3029 R C 1.955 178.258 176.300 0.004 0.000 1.118 3029 R CA 0.249 56.298 56.100 -0.085 0.000 0.986 3029 R CB -0.522 29.699 30.300 -0.132 0.000 0.884 3029 R HN 0.098 nan 8.270 nan 0.000 0.439 3030 L N 2.127 123.304 121.223 -0.077 0.000 2.191 3030 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 3030 L C 1.796 178.636 176.870 -0.051 0.000 1.103 3030 L CA 1.749 56.521 54.840 -0.113 0.000 0.769 3030 L CB -0.217 41.733 42.059 -0.182 0.000 0.908 3030 L HN -0.009 nan 8.230 nan 0.000 0.438 3031 K N -0.830 119.455 120.400 -0.191 0.000 2.032 3031 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 3031 K C 1.909 178.503 176.600 -0.010 0.000 1.048 3031 K CA 1.914 58.099 56.287 -0.169 0.000 0.927 3031 K CB -0.596 31.774 32.500 -0.217 0.000 0.712 3031 K HN 0.612 nan 8.250 nan 0.000 0.441 3032 T N -1.071 113.494 114.554 0.017 0.000 3.052 3032 T HA -0.131 4.218 4.350 -0.000 0.000 0.270 3032 T C 0.982 175.649 174.700 -0.055 0.000 1.147 3032 T CA 0.775 62.843 62.100 -0.053 0.000 1.089 3032 T CB -0.370 68.394 68.868 -0.173 0.000 0.875 3032 T HN 0.006 nan 8.240 nan 0.000 0.541 3033 F N 2.185 122.139 119.950 0.007 0.000 2.777 3033 F HA 0.593 5.120 4.527 -0.000 0.000 0.291 3033 F C 1.316 177.237 175.800 0.201 0.000 1.187 3033 F CA -1.180 56.904 58.000 0.140 0.000 1.406 3033 F CB -0.674 38.242 39.000 -0.139 0.000 0.982 3033 F HN 0.259 nan 8.300 nan 0.000 0.509 3034 A N 0.184 123.126 122.820 0.202 0.000 2.401 3034 A HA 0.317 4.637 4.320 -0.000 0.000 0.259 3034 A C 0.786 178.491 177.584 0.201 0.000 1.103 3034 A CA -0.192 51.936 52.037 0.152 0.000 0.789 3034 A CB -0.351 18.681 19.000 0.053 0.000 1.035 3034 A HN 0.704 nan 8.150 nan 0.000 0.491 3035 N N -0.964 117.857 118.700 0.202 0.000 2.780 3035 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 3035 N C -0.753 174.962 175.510 0.341 0.000 1.102 3035 N CA 0.694 53.859 53.050 0.191 0.000 0.697 3035 N CB -1.605 36.943 38.487 0.101 0.000 1.028 3035 N HN 0.623 nan 8.380 nan 0.000 0.554 3036 F N 1.811 121.895 119.950 0.222 0.000 2.438 3036 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 3036 F C -1.612 174.191 175.800 0.006 0.000 1.099 3036 F CA -2.454 55.599 58.000 0.089 0.000 1.185 3036 F CB 0.558 39.571 39.000 0.022 0.000 1.115 3036 F HN -0.093 nan 8.300 nan 0.000 0.526 3037 P HA -0.098 nan 4.420 nan 0.000 0.248 3037 P C 0.529 177.621 177.300 -0.347 0.000 1.127 3037 P CA 0.684 63.492 63.100 -0.487 0.000 0.801 3037 P CB 0.181 31.516 31.700 -0.609 0.000 0.732 3038 S N 3.373 118.996 115.700 -0.129 0.000 2.378 3038 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 3038 S C 1.991 176.565 174.600 -0.043 0.000 1.052 3038 S CA 1.904 60.080 58.200 -0.039 0.000 1.084 3038 S CB -0.847 62.345 63.200 -0.013 0.000 0.950 3038 S HN 0.687 nan 8.310 nan 0.000 0.440 3039 G N 0.863 109.622 108.800 -0.068 0.000 3.061 3039 G HA2 0.164 4.124 3.960 -0.000 0.000 0.208 3039 G HA3 0.164 4.124 3.960 -0.000 0.000 0.208 3039 G C 0.237 175.093 174.900 -0.073 0.000 1.175 3039 G CA 0.055 45.132 45.100 -0.040 0.000 0.812 3039 G HN 0.476 nan 8.290 nan 0.000 0.523 3040 S N 1.454 117.075 115.700 -0.131 0.000 2.546 3040 S HA 0.156 4.626 4.470 -0.000 0.000 0.290 3040 S C -0.024 174.495 174.600 -0.136 0.000 1.290 3040 S CA -0.820 57.297 58.200 -0.137 0.000 1.069 3040 S CB 1.244 64.377 63.200 -0.111 0.000 0.846 3040 S HN 0.183 nan 8.310 nan 0.000 0.495 3041 P HA -0.008 nan 4.420 nan 0.000 0.225 3041 P C -0.183 176.928 177.300 -0.316 0.000 1.148 3041 P CA 0.638 63.389 63.100 -0.582 0.000 0.779 3041 P CB 0.010 31.093 31.700 -1.028 0.000 0.780 3042 V N 1.432 121.232 119.914 -0.190 0.000 2.326 3042 V HA 0.155 4.275 4.120 -0.000 0.000 0.281 3042 V C 0.852 176.827 176.094 -0.198 0.000 1.015 3042 V CA -0.908 61.259 62.300 -0.221 0.000 0.823 3042 V CB 0.939 32.525 31.823 -0.395 0.000 1.009 3042 V HN 0.154 nan 8.190 nan 0.000 0.436 3043 S N 4.447 120.043 115.700 -0.173 0.000 2.550 3043 S HA 0.180 4.650 4.470 -0.000 0.000 0.285 3043 S C 1.546 175.881 174.600 -0.442 0.000 1.326 3043 S CA 0.370 58.459 58.200 -0.186 0.000 1.037 3043 S CB 1.086 64.191 63.200 -0.158 0.000 0.838 3043 S HN 1.185 nan 8.310 nan 0.000 0.519 3044 A N 2.216 124.712 122.820 -0.541 0.000 1.933 3044 A HA -0.010 4.309 4.320 -0.000 0.000 0.218 3044 A C 2.525 179.502 177.584 -1.011 0.000 1.175 3044 A CA 1.807 53.185 52.037 -1.098 0.000 0.628 3044 A CB -1.484 17.075 19.000 -0.736 0.000 0.814 3044 A HN 1.025 nan 8.150 nan 0.000 0.444 3045 S N -0.810 114.567 115.700 -0.539 0.000 2.356 3045 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 3045 S C 2.101 176.498 174.600 -0.338 0.000 1.032 3045 S CA 2.243 60.219 58.200 -0.374 0.000 1.005 3045 S CB -0.619 62.462 63.200 -0.200 0.000 0.867 3045 S HN 0.629 nan 8.310 nan 0.000 0.449 3046 T N 2.919 117.290 114.554 -0.305 0.000 2.720 3046 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 3046 T C 1.740 176.290 174.700 -0.251 0.000 1.037 3046 T CA 1.670 63.635 62.100 -0.225 0.000 1.144 3046 T CB -0.458 68.285 68.868 -0.208 0.000 0.864 3046 T HN 0.335 nan 8.240 nan 0.000 0.444 3047 L N 0.720 121.680 121.223 -0.438 0.000 2.056 3047 L HA -0.010 4.329 4.340 -0.000 0.000 0.207 3047 L C 3.086 179.831 176.870 -0.208 0.000 1.078 3047 L CA 1.119 55.774 54.840 -0.309 0.000 0.749 3047 L CB -0.745 41.013 42.059 -0.502 0.000 0.901 3047 L HN 0.217 nan 8.230 nan 0.000 0.433 3048 A N 0.139 122.648 122.820 -0.518 0.000 1.908 3048 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 3048 A C 2.452 179.946 177.584 -0.150 0.000 1.181 3048 A CA 1.930 53.764 52.037 -0.338 0.000 0.627 3048 A CB -0.601 18.136 19.000 -0.438 0.000 0.818 3048 A HN 0.327 nan 8.150 nan 0.000 0.445 3049 R N -0.560 119.872 120.500 -0.114 0.000 2.081 3049 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 3049 R C 2.020 178.405 176.300 0.143 0.000 1.131 3049 R CA 1.205 57.318 56.100 0.021 0.000 0.960 3049 R CB -0.344 29.959 30.300 0.005 0.000 0.856 3049 R HN 0.445 nan 8.270 nan 0.000 0.436 3050 A N -0.427 122.459 122.820 0.109 0.000 2.255 3050 A HA 0.145 4.465 4.320 -0.000 0.000 0.206 3050 A C 1.236 178.860 177.584 0.066 0.000 1.193 3050 A CA 0.907 53.095 52.037 0.252 0.000 0.794 3050 A CB -0.402 18.763 19.000 0.275 0.000 0.794 3050 A HN 0.602 nan 8.150 nan 0.000 0.481 3051 G N -2.330 106.274 108.800 -0.326 0.000 2.141 3051 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 3051 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 3051 G C 0.018 174.647 174.900 -0.451 0.000 0.982 3051 G CA 0.114 44.702 45.100 -0.853 0.000 0.662 3051 G HN 0.372 nan 8.290 nan 0.000 0.527 3052 F N -0.196 119.687 119.950 -0.112 0.000 2.370 3052 F HA 0.744 5.271 4.527 -0.000 0.000 0.324 3052 F C 1.029 176.854 175.800 0.042 0.000 1.116 3052 F CA -0.797 57.172 58.000 -0.051 0.000 1.123 3052 F CB 1.006 40.004 39.000 -0.005 0.000 1.238 3052 F HN -0.072 nan 8.300 nan 0.000 0.536 3053 L N 1.774 123.121 121.223 0.207 0.000 2.362 3053 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 3053 L C -1.004 175.773 176.870 -0.155 0.000 1.002 3053 L CA -0.946 53.868 54.840 -0.044 0.000 0.818 3053 L CB 1.930 43.819 42.059 -0.284 0.000 1.298 3053 L HN 0.581 nan 8.230 nan 0.000 0.420 3054 Y N 1.231 121.034 120.300 -0.829 0.000 2.365 3054 Y HA 0.033 4.582 4.550 -0.000 0.000 0.340 3054 Y C 1.387 177.039 175.900 -0.414 0.000 1.016 3054 Y CA -0.645 56.911 58.100 -0.907 0.000 1.196 3054 Y CB 1.589 39.090 38.460 -1.599 0.000 1.167 3054 Y HN 0.847 nan 8.280 nan 0.000 0.509 3055 T N 1.044 115.572 114.554 -0.044 0.000 2.995 3055 T HA 0.107 4.457 4.350 -0.000 0.000 0.269 3055 T C 1.392 175.810 174.700 -0.472 0.000 1.091 3055 T CA 1.018 63.001 62.100 -0.196 0.000 1.128 3055 T CB -0.053 68.795 68.868 -0.033 0.000 0.891 3055 T HN 1.134 nan 8.240 nan 0.000 0.492 3056 G N 1.510 109.633 108.800 -1.128 0.000 2.278 3056 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.210 3056 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.210 3056 G C -0.180 174.497 174.900 -0.372 0.000 1.000 3056 G CA -0.113 44.356 45.100 -1.053 0.000 0.635 3056 G HN 0.860 nan 8.290 nan 0.000 0.495 3057 E N 0.403 120.572 120.200 -0.051 0.000 2.166 3057 E HA 0.622 4.972 4.350 -0.000 0.000 0.275 3057 E C 1.165 177.879 176.600 0.190 0.000 0.941 3057 E CA -0.293 56.154 56.400 0.078 0.000 0.784 3057 E CB 1.754 31.465 29.700 0.018 0.000 1.115 3057 E HN 1.542 nan 8.360 nan 0.000 0.399 3058 G N 3.834 112.701 108.800 0.111 0.000 2.622 3058 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.307 3058 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.307 3058 G C 0.273 175.166 174.900 -0.011 0.000 1.226 3058 G CA 0.662 45.784 45.100 0.036 0.000 0.997 3058 G HN 0.926 nan 8.290 nan 0.000 0.551 3059 D N -0.233 120.161 120.400 -0.010 0.000 2.599 3059 D HA 0.280 4.920 4.640 -0.000 0.000 0.249 3059 D C 0.551 176.962 176.300 0.186 0.000 1.313 3059 D CA 0.658 54.644 54.000 -0.024 0.000 0.815 3059 D CB -0.453 40.349 40.800 0.003 0.000 1.077 3059 D HN 0.439 nan 8.370 nan 0.000 0.492 3060 T N 0.804 115.460 114.554 0.170 0.000 2.884 3060 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 3060 T C 0.396 175.202 174.700 0.177 0.000 0.998 3060 T CA -0.322 61.867 62.100 0.148 0.000 1.124 3060 T CB 1.609 70.533 68.868 0.093 0.000 0.931 3060 T HN 0.237 nan 8.240 nan 0.000 0.531 3061 V N 1.402 121.370 119.914 0.089 0.000 3.078 3061 V HA 0.832 4.952 4.120 -0.000 0.000 0.311 3061 V C -0.762 175.363 176.094 0.051 0.000 1.138 3061 V CA -1.411 60.915 62.300 0.042 0.000 1.007 3061 V CB 2.290 34.091 31.823 -0.037 0.000 1.045 3061 V HN 0.848 nan 8.190 nan 0.000 0.432 3062 R N 1.575 122.165 120.500 0.151 0.000 2.575 3062 R HA 0.587 4.927 4.340 -0.000 0.000 0.293 3062 R C -0.953 175.484 176.300 0.228 0.000 0.983 3062 R CA -0.418 55.802 56.100 0.200 0.000 0.887 3062 R CB 1.720 32.078 30.300 0.097 0.000 1.184 3062 R HN 1.129 nan 8.270 nan 0.000 0.445 3063 C N 6.459 125.868 119.300 0.181 0.000 2.651 3063 C HA 0.107 4.567 4.460 -0.000 0.000 0.410 3063 C C 1.948 176.760 174.990 -0.298 0.000 1.372 3063 C CA -0.446 58.478 59.018 -0.156 0.000 1.707 3063 C CB -1.289 26.350 27.740 -0.169 0.000 2.501 3063 C HN 0.886 nan 8.230 nan 0.000 0.598 3064 F N 4.318 124.076 119.950 -0.320 0.000 2.293 3064 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 3064 F C 2.075 177.628 175.800 -0.413 0.000 1.086 3064 F CA 1.704 59.505 58.000 -0.332 0.000 1.375 3064 F CB -0.756 38.105 39.000 -0.232 0.000 1.045 3064 F HN 0.551 nan 8.300 nan 0.000 0.516 3065 S N -0.006 114.877 115.700 -1.361 0.000 2.387 3065 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 3065 S C 2.034 176.394 174.600 -0.400 0.000 1.041 3065 S CA 0.778 58.468 58.200 -0.851 0.000 0.959 3065 S CB -0.961 61.670 63.200 -0.948 0.000 0.843 3065 S HN 0.662 nan 8.310 nan 0.000 0.488 3066 C N -0.585 118.524 119.300 -0.318 0.000 2.912 3066 C HA 0.567 5.027 4.460 -0.000 0.000 0.274 3066 C C 1.202 176.297 174.990 0.175 0.000 1.248 3066 C CA 0.436 59.458 59.018 0.006 0.000 1.694 3066 C CB -1.579 26.183 27.740 0.036 0.000 2.024 3066 C HN 0.752 nan 8.230 nan 0.000 0.605 3067 H N 0.038 119.105 119.070 -0.005 0.000 3.631 3067 H HA -0.146 4.409 4.556 -0.000 0.000 0.202 3067 H C 0.795 176.162 175.328 0.065 0.000 1.029 3067 H CA 1.005 57.075 56.048 0.037 0.000 1.208 3067 H CB -2.063 27.719 29.762 0.033 0.000 1.124 3067 H HN 0.882 nan 8.280 nan 0.000 0.329 3068 A N 0.933 123.851 122.820 0.165 0.000 2.524 3068 A HA 0.548 4.868 4.320 -0.000 0.000 0.250 3068 A C 0.951 178.640 177.584 0.176 0.000 1.078 3068 A CA 0.407 52.540 52.037 0.160 0.000 0.761 3068 A CB 0.023 19.132 19.000 0.182 0.000 1.012 3068 A HN 0.770 nan 8.150 nan 0.000 0.500 3069 A N 2.526 125.415 122.820 0.115 0.000 2.303 3069 A HA 0.699 5.019 4.320 -0.000 0.000 0.317 3069 A C -0.358 177.223 177.584 -0.006 0.000 1.149 3069 A CA -0.436 51.644 52.037 0.073 0.000 0.822 3069 A CB 0.941 19.968 19.000 0.045 0.000 1.131 3069 A HN 1.269 nan 8.150 nan 0.000 0.493 3070 V N 2.697 122.546 119.914 -0.108 0.000 2.808 3070 V HA 0.537 4.656 4.120 -0.000 0.000 0.308 3070 V C -1.121 174.806 176.094 -0.280 0.000 1.099 3070 V CA -0.604 61.533 62.300 -0.272 0.000 0.920 3070 V CB 2.023 33.588 31.823 -0.430 0.000 1.014 3070 V HN 1.163 nan 8.190 nan 0.000 0.425 3071 D N 2.688 122.847 120.400 -0.402 0.000 2.867 3071 D HA 0.425 5.065 4.640 -0.000 0.000 0.308 3071 D C -0.265 175.734 176.300 -0.503 0.000 1.202 3071 D CA -1.034 52.776 54.000 -0.315 0.000 1.035 3071 D CB 1.019 41.758 40.800 -0.102 0.000 1.427 3071 D HN 0.412 nan 8.370 nan 0.000 0.570 3072 R N -0.845 119.517 120.500 -0.230 0.000 3.127 3072 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 3072 R C -1.005 175.154 176.300 -0.235 0.000 0.896 3072 R CA 0.273 56.269 56.100 -0.174 0.000 0.624 3072 R CB -1.854 28.351 30.300 -0.158 0.000 1.154 3072 R HN 0.369 nan 8.270 nan 0.000 0.474 3073 W N 1.422 122.675 121.300 -0.079 0.000 2.251 3073 W HA 0.231 4.890 4.660 -0.000 0.000 0.329 3073 W C 1.140 177.606 176.519 -0.089 0.000 1.234 3073 W CA -0.072 57.225 57.345 -0.080 0.000 1.228 3073 W CB 0.537 29.947 29.460 -0.084 0.000 1.135 3073 W HN 0.325 nan 8.180 nan 0.000 0.576 3074 Q N 0.728 120.615 119.800 0.145 0.000 2.605 3074 Q HA 0.475 4.815 4.340 -0.000 0.000 0.296 3074 Q C -1.446 174.580 176.000 0.043 0.000 1.056 3074 Q CA -1.346 54.496 55.803 0.065 0.000 0.778 3074 Q CB 1.297 30.086 28.738 0.085 0.000 1.497 3074 Q HN 0.436 nan 8.270 nan 0.000 0.443 3075 Y N 0.178 120.528 120.300 0.083 0.000 2.610 3075 Y HA 0.266 4.816 4.550 -0.000 0.000 0.332 3075 Y C 1.625 177.568 175.900 0.072 0.000 1.201 3075 Y CA 2.295 60.437 58.100 0.070 0.000 1.465 3075 Y CB 0.804 39.292 38.460 0.046 0.000 1.283 3075 Y HN 0.997 nan 8.280 nan 0.000 0.563 3076 G N 1.523 110.459 108.800 0.227 0.000 2.213 3076 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.236 3076 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.236 3076 G C -0.179 174.804 174.900 0.138 0.000 0.991 3076 G CA -0.115 45.081 45.100 0.159 0.000 0.629 3076 G HN 0.561 nan 8.290 nan 0.000 0.517 3077 D N 0.636 121.131 120.400 0.159 0.000 2.372 3077 D HA 0.487 5.127 4.640 -0.000 0.000 0.243 3077 D C 0.350 176.773 176.300 0.205 0.000 1.121 3077 D CA 0.812 54.937 54.000 0.208 0.000 0.898 3077 D CB 1.539 42.550 40.800 0.353 0.000 1.202 3077 D HN 0.202 nan 8.370 nan 0.000 0.428 3078 S N 0.585 116.422 115.700 0.228 0.000 2.438 3078 S HA 0.484 4.953 4.470 -0.000 0.000 0.316 3078 S C 0.895 175.690 174.600 0.324 0.000 1.084 3078 S CA -0.488 57.833 58.200 0.203 0.000 1.107 3078 S CB 1.205 64.501 63.200 0.160 0.000 0.981 3078 S HN 0.409 nan 8.310 nan 0.000 0.466 3079 A N 5.089 128.058 122.820 0.248 0.000 1.865 3079 A HA -0.032 4.287 4.320 -0.000 0.000 0.217 3079 A C 2.025 179.895 177.584 0.476 0.000 1.191 3079 A CA 2.071 54.292 52.037 0.308 0.000 0.623 3079 A CB -1.100 17.922 19.000 0.037 0.000 0.826 3079 A HN 0.809 nan 8.150 nan 0.000 0.444 3080 V N -0.095 120.003 119.914 0.307 0.000 2.358 3080 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 3080 V C 2.803 179.064 176.094 0.279 0.000 1.047 3080 V CA 1.856 64.328 62.300 0.286 0.000 1.035 3080 V CB -1.506 30.408 31.823 0.153 0.000 0.658 3080 V HN 0.635 nan 8.190 nan 0.000 0.452 3081 G N -0.099 108.842 108.800 0.235 0.000 2.480 3081 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 3081 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 3081 G C 1.744 176.777 174.900 0.223 0.000 1.200 3081 G CA 0.841 46.056 45.100 0.190 0.000 0.782 3081 G HN 0.410 nan 8.290 nan 0.000 0.554 3082 R N -0.764 119.907 120.500 0.285 0.000 2.091 3082 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 3082 R C 2.239 178.725 176.300 0.309 0.000 1.136 3082 R CA 1.343 57.572 56.100 0.214 0.000 0.959 3082 R CB -0.717 29.641 30.300 0.097 0.000 0.856 3082 R HN 0.647 nan 8.270 nan 0.000 0.437 3083 H N 0.509 119.803 119.070 0.373 0.000 2.252 3083 H HA -0.232 4.324 4.556 -0.000 0.000 0.292 3083 H C 2.426 177.858 175.328 0.173 0.000 1.082 3083 H CA 2.043 58.309 56.048 0.364 0.000 1.229 3083 H CB 0.064 29.975 29.762 0.247 0.000 1.353 3083 H HN 0.057 nan 8.280 nan 0.000 0.488 3084 R N 0.995 121.643 120.500 0.247 0.000 2.117 3084 R HA -0.196 4.143 4.340 -0.000 0.000 0.243 3084 R C 2.463 178.826 176.300 0.105 0.000 1.143 3084 R CA 2.011 58.168 56.100 0.094 0.000 0.968 3084 R CB -0.202 30.132 30.300 0.056 0.000 0.863 3084 R HN 0.327 nan 8.270 nan 0.000 0.444 3085 K N 0.353 120.827 120.400 0.123 0.000 2.032 3085 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 3085 K C 1.931 178.578 176.600 0.079 0.000 1.048 3085 K CA 2.027 58.364 56.287 0.084 0.000 0.927 3085 K CB -0.077 32.464 32.500 0.068 0.000 0.712 3085 K HN 0.265 nan 8.250 nan 0.000 0.441 3086 V N -2.418 117.563 119.914 0.112 0.000 2.871 3086 V HA 0.076 4.196 4.120 -0.000 0.000 0.256 3086 V C 0.463 176.622 176.094 0.108 0.000 1.082 3086 V CA 0.920 63.278 62.300 0.097 0.000 1.105 3086 V CB 0.505 32.390 31.823 0.102 0.000 0.713 3086 V HN 0.132 nan 8.190 nan 0.000 0.473 3087 S N 1.608 117.389 115.700 0.136 0.000 2.440 3087 S HA 0.385 4.855 4.470 -0.000 0.000 0.142 3087 S C -1.807 172.822 174.600 0.049 0.000 1.578 3087 S CA -0.343 57.916 58.200 0.098 0.000 1.260 3087 S CB 1.535 64.816 63.200 0.134 0.000 1.407 3087 S HN 0.445 nan 8.310 nan 0.000 0.392 3088 P HA -0.078 nan 4.420 nan 0.000 0.219 3088 P C 0.380 177.676 177.300 -0.007 0.000 1.146 3088 P CA 1.122 64.229 63.100 0.012 0.000 0.808 3088 P CB 0.131 31.842 31.700 0.019 0.000 0.779 3089 N N -0.915 117.784 118.700 -0.000 0.000 2.251 3089 N HA 0.027 4.767 4.740 -0.000 0.000 0.217 3089 N C 0.269 175.770 175.510 -0.015 0.000 1.124 3089 N CA -0.179 52.868 53.050 -0.004 0.000 0.843 3089 N CB -0.678 37.812 38.487 0.006 0.000 1.024 3089 N HN 0.160 nan 8.380 nan 0.000 0.501 3090 C N 1.987 121.266 119.300 -0.034 0.000 2.611 3090 C HA 0.074 4.534 4.460 -0.000 0.000 0.416 3090 C C 2.094 177.057 174.990 -0.044 0.000 1.366 3090 C CA -0.374 58.612 59.018 -0.053 0.000 1.761 3090 C CB 0.244 27.910 27.740 -0.123 0.000 2.619 3090 C HN 0.433 nan 8.230 nan 0.000 0.606 3091 R N 3.235 123.719 120.500 -0.027 0.000 2.080 3091 R HA -0.157 4.182 4.340 -0.000 0.000 0.236 3091 R C 1.871 178.296 176.300 0.208 0.000 1.137 3091 R CA 1.929 58.040 56.100 0.019 0.000 0.943 3091 R CB -1.016 29.217 30.300 -0.112 0.000 0.846 3091 R HN 0.908 nan 8.270 nan 0.000 0.431 3092 F N 1.977 121.928 119.950 0.003 0.000 2.134 3092 F HA -0.158 4.368 4.527 -0.000 0.000 0.299 3092 F C 2.186 177.947 175.800 -0.065 0.000 1.097 3092 F CA 1.130 59.102 58.000 -0.046 0.000 1.264 3092 F CB -0.145 38.601 39.000 -0.422 0.000 1.001 3092 F HN -0.153 nan 8.300 nan 0.000 0.479 3093 I N 0.888 121.283 120.570 -0.292 0.000 2.286 3093 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 3093 I C 1.312 177.277 176.117 -0.253 0.000 1.115 3093 I CA 1.305 62.381 61.300 -0.374 0.000 1.392 3093 I CB -1.386 36.432 38.000 -0.302 0.000 1.065 3093 I HN 0.241 nan 8.210 nan 0.000 0.418 3094 N N 1.405 120.030 118.700 -0.125 0.000 2.413 3094 N HA 0.039 4.779 4.740 -0.000 0.000 0.207 3094 N C 1.109 176.608 175.510 -0.018 0.000 1.206 3094 N CA 0.726 53.745 53.050 -0.051 0.000 0.832 3094 N CB 0.082 38.572 38.487 0.005 0.000 1.037 3094 N HN 0.438 nan 8.380 nan 0.000 0.467 3095 G N 1.409 110.158 108.800 -0.086 0.000 2.341 3095 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.292 3095 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.292 3095 G C 0.516 175.476 174.900 0.099 0.000 1.021 3095 G CA 0.287 45.366 45.100 -0.035 0.000 0.905 3095 G HN 0.478 nan 8.290 nan 0.000 0.508 3096 F N -0.029 119.941 119.950 0.033 0.000 2.259 3096 F HA 0.215 4.742 4.527 -0.000 0.000 0.298 3096 F C 1.490 177.225 175.800 -0.108 0.000 1.088 3096 F CA 0.617 58.580 58.000 -0.062 0.000 1.358 3096 F CB 0.132 39.047 39.000 -0.141 0.000 1.040 3096 F HN 0.235 nan 8.300 nan 0.000 0.505 3097 Y N 1.923 122.456 120.300 0.388 0.000 2.897 3097 Y HA 0.392 4.941 4.550 -0.000 0.000 0.372 3097 Y C -0.147 175.849 175.900 0.160 0.000 1.034 3097 Y CA -0.740 57.557 58.100 0.329 0.000 1.627 3097 Y CB -0.659 38.098 38.460 0.495 0.000 1.474 3097 Y HN -0.101 nan 8.280 nan 0.000 0.517 3098 L N -0.320 120.992 121.223 0.149 0.000 2.421 3098 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 3098 L C 0.273 177.164 176.870 0.036 0.000 1.036 3098 L CA -1.088 53.802 54.840 0.084 0.000 0.829 3098 L CB 1.830 43.905 42.059 0.027 0.000 1.437 3098 L HN 0.153 nan 8.230 nan 0.000 0.488 3099 E N 0.000 120.215 120.200 0.024 0.000 2.725 3099 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 3099 E CA 0.000 56.405 56.400 0.009 0.000 0.976 3099 E CB 0.000 29.712 29.700 0.021 0.000 0.812 3099 E HN 0.000 nan 8.360 nan 0.000 0.440