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 1ftf_1_C DATA FIRST_RESID 3003 DATA SEQUENCE MIVGHGIDIE ELASIESAVT RHEGFAKRVL TALEMERFTS LKGRRQIEYL DATA SEQUENCE AGRWSAKEAF SKAMGXXXXX XGFQDLEVLN NERGAPYFSQ APFSGKIWLS DATA SEQUENCE ISHTDQFVTA SVILEE 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 3003 M HA 0.000 nan 4.480 nan 0.000 0.227 3003 M C 0.000 176.350 176.300 0.083 0.000 1.140 3003 M CA 0.000 55.336 55.300 0.059 0.000 0.988 3003 M CB 0.000 32.629 32.600 0.048 0.000 1.302 3004 I N 2.868 123.473 120.570 0.059 0.000 2.529 3004 I HA 0.288 4.455 4.170 -0.005 0.000 0.284 3004 I C 1.123 177.275 176.117 0.058 0.000 1.082 3004 I CA -0.445 60.892 61.300 0.063 0.000 1.406 3004 I CB 1.625 39.638 38.000 0.021 0.000 1.405 3004 I HN 0.688 nan 8.210 nan 0.000 0.548 3005 V N 1.932 121.883 119.914 0.062 0.000 3.432 3005 V HA 0.638 4.756 4.120 -0.005 0.000 0.298 3005 V C 0.383 176.449 176.094 -0.046 0.000 1.464 3005 V CA 0.184 62.508 62.300 0.039 0.000 1.046 3005 V CB 0.110 32.007 31.823 0.123 0.000 0.887 3005 V HN 0.862 nan 8.190 nan 0.000 0.441 3006 G N -0.443 108.318 108.800 -0.064 0.000 2.556 3006 G HA2 0.543 4.500 3.960 -0.005 0.000 0.294 3006 G HA3 0.543 4.500 3.960 -0.005 0.000 0.294 3006 G C -2.238 172.658 174.900 -0.007 0.000 1.516 3006 G CA -0.445 44.589 45.100 -0.109 0.000 0.824 3006 G HN 0.709 nan 8.290 nan 0.000 0.535 3007 H N -0.810 118.184 119.070 -0.125 0.000 3.042 3007 H HA 0.726 5.280 4.556 -0.003 0.000 0.345 3007 H C -0.302 174.977 175.328 -0.081 0.000 1.052 3007 H CA 0.111 56.112 56.048 -0.078 0.000 1.311 3007 H CB 1.760 31.499 29.762 -0.038 0.000 1.810 3007 H HN 1.184 nan 8.280 nan 0.000 0.505 3008 G N 4.207 112.812 108.800 -0.325 0.000 2.719 3008 G HA2 0.554 4.511 3.960 -0.005 0.000 0.298 3008 G HA3 0.554 4.511 3.960 -0.005 0.000 0.298 3008 G C -1.226 173.516 174.900 -0.263 0.000 1.411 3008 G CA -0.574 44.321 45.100 -0.342 0.000 0.991 3008 G HN 0.813 nan 8.290 nan 0.000 0.509 3009 I N -1.412 119.027 120.570 -0.218 0.000 3.145 3009 I HA 0.982 5.149 4.170 -0.005 0.000 0.313 3009 I C -1.697 174.404 176.117 -0.026 0.000 1.122 3009 I CA -1.219 60.031 61.300 -0.082 0.000 0.987 3009 I CB 2.963 40.919 38.000 -0.073 0.000 1.236 3009 I HN 0.479 nan 8.210 nan 0.000 0.453 3010 D N 1.999 122.416 120.400 0.029 0.000 2.803 3010 D HA 0.548 5.185 4.640 -0.005 0.000 0.218 3010 D C -1.836 174.515 176.300 0.084 0.000 1.245 3010 D CA -0.353 53.683 54.000 0.060 0.000 0.821 3010 D CB 2.711 43.565 40.800 0.090 0.000 1.626 3010 D HN 0.830 nan 8.370 nan 0.000 0.487 3011 I N 2.107 122.716 120.570 0.066 0.000 2.509 3011 I HA 0.644 4.811 4.170 -0.005 0.000 0.293 3011 I C -1.602 174.570 176.117 0.091 0.000 1.020 3011 I CA -0.500 60.832 61.300 0.053 0.000 1.088 3011 I CB 1.594 39.535 38.000 -0.098 0.000 1.267 3011 I HN 0.413 nan 8.210 nan 0.000 0.430 3012 E N 5.338 125.633 120.200 0.159 0.000 2.263 3012 E HA 0.338 4.685 4.350 -0.005 0.000 0.268 3012 E C -1.444 175.262 176.600 0.176 0.000 0.884 3012 E CA -0.531 55.965 56.400 0.161 0.000 0.766 3012 E CB 1.559 31.398 29.700 0.230 0.000 1.196 3012 E HN 0.561 nan 8.360 nan 0.000 0.416 3013 E N 3.283 123.553 120.200 0.117 0.000 2.360 3013 E HA 0.094 4.441 4.350 -0.005 0.000 0.269 3013 E C 0.512 177.161 176.600 0.082 0.000 1.022 3013 E CA -0.160 56.328 56.400 0.147 0.000 0.887 3013 E CB 0.688 30.442 29.700 0.090 0.000 0.990 3013 E HN 0.572 nan 8.360 nan 0.000 0.426 3014 L N 3.728 125.010 121.223 0.099 0.000 2.127 3014 L HA -0.203 4.134 4.340 -0.005 0.000 0.211 3014 L C 1.912 178.786 176.870 0.006 0.000 1.089 3014 L CA 2.033 56.901 54.840 0.048 0.000 0.757 3014 L CB -0.756 41.333 42.059 0.049 0.000 0.899 3014 L HN 0.764 nan 8.230 nan 0.000 0.434 3015 A N -1.577 121.247 122.820 0.008 0.000 1.908 3015 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 3015 A C 2.457 179.999 177.584 -0.071 0.000 1.181 3015 A CA 2.042 54.067 52.037 -0.020 0.000 0.627 3015 A CB -0.781 18.215 19.000 -0.006 0.000 0.818 3015 A HN 0.456 nan 8.150 nan 0.000 0.445 3016 S N -0.008 115.636 115.700 -0.093 0.000 2.383 3016 S HA -0.128 4.339 4.470 -0.005 0.000 0.229 3016 S C 1.755 176.187 174.600 -0.280 0.000 1.030 3016 S CA 1.455 59.550 58.200 -0.175 0.000 1.002 3016 S CB -0.339 62.753 63.200 -0.179 0.000 0.829 3016 S HN 0.481 nan 8.310 nan 0.000 0.467 3017 I N 1.921 122.353 120.570 -0.230 0.000 2.233 3017 I HA -0.073 4.095 4.170 -0.005 0.000 0.243 3017 I C 2.359 178.388 176.117 -0.145 0.000 1.093 3017 I CA 1.155 62.323 61.300 -0.220 0.000 1.380 3017 I CB -1.473 36.489 38.000 -0.063 0.000 1.067 3017 I HN 0.366 nan 8.210 nan 0.000 0.413 3018 E N 1.152 121.309 120.200 -0.072 0.000 2.058 3018 E HA -0.212 4.136 4.350 -0.005 0.000 0.194 3018 E C 2.273 178.828 176.600 -0.074 0.000 0.997 3018 E CA 2.002 58.383 56.400 -0.032 0.000 0.801 3018 E CB -0.199 29.494 29.700 -0.012 0.000 0.746 3018 E HN 0.530 nan 8.360 nan 0.000 0.450 3019 S N 1.179 116.810 115.700 -0.116 0.000 2.368 3019 S HA -0.118 4.349 4.470 -0.005 0.000 0.225 3019 S C 2.291 176.778 174.600 -0.189 0.000 1.030 3019 S CA 0.949 59.075 58.200 -0.123 0.000 0.999 3019 S CB -0.281 62.849 63.200 -0.118 0.000 0.844 3019 S HN 0.291 nan 8.310 nan 0.000 0.459 3020 A N 1.463 124.066 122.820 -0.360 0.000 1.933 3020 A HA 0.062 4.380 4.320 -0.005 0.000 0.218 3020 A C 2.430 179.747 177.584 -0.445 0.000 1.175 3020 A CA 1.659 53.316 52.037 -0.634 0.000 0.628 3020 A CB -1.164 16.984 19.000 -1.420 0.000 0.814 3020 A HN 0.479 nan 8.150 nan 0.000 0.444 3021 V N -0.383 119.404 119.914 -0.212 0.000 2.295 3021 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 3021 V C 2.760 178.894 176.094 0.068 0.000 1.049 3021 V CA 2.541 64.890 62.300 0.082 0.000 1.024 3021 V CB -1.254 30.670 31.823 0.168 0.000 0.648 3021 V HN 0.607 nan 8.190 nan 0.000 0.447 3022 T N -0.606 113.955 114.554 0.011 0.000 2.701 3022 T HA -0.216 4.131 4.350 -0.005 0.000 0.263 3022 T C 2.040 176.735 174.700 -0.007 0.000 1.040 3022 T CA 1.751 63.856 62.100 0.008 0.000 1.147 3022 T CB -0.274 68.587 68.868 -0.011 0.000 0.865 3022 T HN 0.348 nan 8.240 nan 0.000 0.426 3023 R N 0.388 120.878 120.500 -0.016 0.000 2.112 3023 R HA -0.132 4.205 4.340 -0.005 0.000 0.242 3023 R C -0.063 176.197 176.300 -0.067 0.000 1.137 3023 R CA 1.570 57.670 56.100 0.001 0.000 0.944 3023 R CB -0.061 30.291 30.300 0.088 0.000 0.857 3023 R HN 0.463 nan 8.270 nan 0.000 0.435 3024 H N -1.332 117.735 119.070 -0.005 0.000 2.906 3024 H HA 0.112 4.663 4.556 -0.007 0.000 0.324 3024 H C -0.367 175.019 175.328 0.096 0.000 0.973 3024 H CA -0.469 55.608 56.048 0.049 0.000 1.321 3024 H CB 1.844 31.649 29.762 0.072 0.000 1.535 3024 H HN 0.186 nan 8.280 nan 0.000 0.518 3025 E N 2.640 122.926 120.200 0.143 0.000 2.333 3025 E HA -0.098 4.250 4.350 -0.005 0.000 0.198 3025 E C 1.388 178.085 176.600 0.160 0.000 1.007 3025 E CA 0.995 57.478 56.400 0.139 0.000 0.845 3025 E CB 0.021 29.774 29.700 0.088 0.000 0.766 3025 E HN 0.900 nan 8.360 nan 0.000 0.507 3026 G N -0.152 108.756 108.800 0.181 0.000 3.141 3026 G HA2 -0.114 3.844 3.960 -0.005 0.000 0.218 3026 G HA3 -0.114 3.844 3.960 -0.005 0.000 0.218 3026 G C 0.846 175.833 174.900 0.144 0.000 1.170 3026 G CA -0.290 44.892 45.100 0.137 0.000 0.769 3026 G HN 0.269 nan 8.290 nan 0.000 0.546 3027 F N 2.672 122.653 119.950 0.052 0.000 2.046 3027 F HA -0.070 4.460 4.527 0.005 0.000 0.297 3027 F C 2.624 178.416 175.800 -0.014 0.000 1.123 3027 F CA 1.559 59.573 58.000 0.023 0.000 1.199 3027 F CB -0.490 38.519 39.000 0.015 0.000 0.972 3027 F HN 0.209 nan 8.300 nan 0.000 0.474 3028 A N 0.486 123.172 122.820 -0.223 0.000 1.892 3028 A HA -0.280 4.037 4.320 -0.005 0.000 0.218 3028 A C 2.247 179.620 177.584 -0.351 0.000 1.188 3028 A CA 2.310 54.055 52.037 -0.487 0.000 0.631 3028 A CB -0.895 17.692 19.000 -0.688 0.000 0.822 3028 A HN 0.534 nan 8.150 nan 0.000 0.447 3029 K N -0.765 119.528 120.400 -0.177 0.000 2.152 3029 K HA -0.141 4.176 4.320 -0.005 0.000 0.206 3029 K C 2.213 178.757 176.600 -0.094 0.000 1.048 3029 K CA 1.499 57.728 56.287 -0.096 0.000 0.933 3029 K CB -0.181 32.305 32.500 -0.023 0.000 0.721 3029 K HN 0.428 nan 8.250 nan 0.000 0.447 3030 R N 0.217 120.648 120.500 -0.116 0.000 2.119 3030 R HA -0.004 4.334 4.340 -0.005 0.000 0.222 3030 R C 2.175 178.420 176.300 -0.093 0.000 1.088 3030 R CA 0.723 56.773 56.100 -0.083 0.000 0.984 3030 R CB 0.003 30.273 30.300 -0.048 0.000 0.884 3030 R HN 0.001 nan 8.270 nan 0.000 0.447 3031 V N 1.308 121.095 119.914 -0.211 0.000 2.649 3031 V HA 0.006 4.123 4.120 -0.005 0.000 0.248 3031 V C 1.034 177.086 176.094 -0.069 0.000 1.054 3031 V CA 0.993 63.240 62.300 -0.088 0.000 1.073 3031 V CB -0.074 31.584 31.823 -0.275 0.000 0.699 3031 V HN 0.114 nan 8.190 nan 0.000 0.463 3032 L N 0.463 121.605 121.223 -0.135 0.000 2.334 3032 L HA 0.462 4.800 4.340 -0.005 0.000 0.276 3032 L C 0.685 177.520 176.870 -0.058 0.000 1.014 3032 L CA -0.463 54.318 54.840 -0.098 0.000 0.815 3032 L CB 1.727 43.725 42.059 -0.102 0.000 1.268 3032 L HN 0.184 nan 8.230 nan 0.000 0.428 3033 T N -0.974 113.554 114.554 -0.044 0.000 2.667 3033 T HA 0.251 4.599 4.350 -0.005 0.000 0.305 3033 T C 1.308 175.999 174.700 -0.014 0.000 1.022 3033 T CA 0.085 62.167 62.100 -0.028 0.000 0.995 3033 T CB 1.003 69.849 68.868 -0.035 0.000 1.026 3033 T HN 0.651 nan 8.240 nan 0.000 0.527 3034 A N 0.149 122.964 122.820 -0.008 0.000 1.877 3034 A HA 0.010 4.327 4.320 -0.005 0.000 0.216 3034 A C 2.279 179.866 177.584 0.006 0.000 1.186 3034 A CA 1.503 53.541 52.037 0.001 0.000 0.620 3034 A CB -1.155 17.845 19.000 0.001 0.000 0.822 3034 A HN 0.710 nan 8.150 nan 0.000 0.443 3035 L N -0.088 121.133 121.223 -0.002 0.000 2.046 3035 L HA -0.150 4.187 4.340 -0.005 0.000 0.208 3035 L C 2.342 179.221 176.870 0.015 0.000 1.077 3035 L CA 2.250 57.089 54.840 -0.001 0.000 0.747 3035 L CB -0.685 41.366 42.059 -0.014 0.000 0.896 3035 L HN 0.521 nan 8.230 nan 0.000 0.432 3036 E N -1.552 118.666 120.200 0.030 0.000 2.077 3036 E HA -0.251 4.096 4.350 -0.005 0.000 0.193 3036 E C 2.173 178.852 176.600 0.132 0.000 0.989 3036 E CA 1.209 57.679 56.400 0.117 0.000 0.800 3036 E CB -0.113 29.642 29.700 0.092 0.000 0.746 3036 E HN 0.335 nan 8.360 nan 0.000 0.452 3037 M N 0.506 120.154 119.600 0.081 0.000 2.108 3037 M HA -0.180 4.297 4.480 -0.005 0.000 0.261 3037 M C 1.983 178.346 176.300 0.105 0.000 1.066 3037 M CA 1.491 56.858 55.300 0.111 0.000 1.107 3037 M CB -0.755 31.881 32.600 0.061 0.000 1.356 3037 M HN 0.126 nan 8.290 nan 0.000 0.406 3038 E N -0.539 119.683 120.200 0.037 0.000 2.097 3038 E HA -0.269 4.078 4.350 -0.005 0.000 0.196 3038 E C 2.109 178.677 176.600 -0.053 0.000 1.000 3038 E CA 1.452 57.852 56.400 -0.001 0.000 0.804 3038 E CB -0.027 29.667 29.700 -0.011 0.000 0.740 3038 E HN 0.229 nan 8.360 nan 0.000 0.454 3039 R N 0.286 120.723 120.500 -0.105 0.000 2.062 3039 R HA -0.136 4.201 4.340 -0.005 0.000 0.229 3039 R C 2.012 178.081 176.300 -0.386 0.000 1.128 3039 R CA 1.357 57.287 56.100 -0.283 0.000 0.960 3039 R CB -0.932 29.111 30.300 -0.429 0.000 0.855 3039 R HN 0.175 nan 8.270 nan 0.000 0.432 3040 F N 0.925 120.588 119.950 -0.479 0.000 2.063 3040 F HA -0.258 4.265 4.527 -0.007 0.000 0.298 3040 F C 1.861 177.563 175.800 -0.164 0.000 1.109 3040 F CA 2.549 60.366 58.000 -0.306 0.000 1.212 3040 F CB -0.913 38.062 39.000 -0.042 0.000 0.973 3040 F HN 0.063 nan 8.300 nan 0.000 0.480 3041 T N -0.360 114.127 114.554 -0.112 0.000 2.833 3041 T HA -0.176 4.171 4.350 -0.005 0.000 0.269 3041 T C 2.190 176.769 174.700 -0.201 0.000 1.054 3041 T CA 1.569 63.566 62.100 -0.172 0.000 1.135 3041 T CB -0.628 68.240 68.868 -0.000 0.000 0.869 3041 T HN 0.505 nan 8.240 nan 0.000 0.466 3042 S N 0.274 115.867 115.700 -0.179 0.000 2.453 3042 S HA 0.074 4.541 4.470 -0.005 0.000 0.231 3042 S C 0.654 175.146 174.600 -0.180 0.000 1.005 3042 S CA 0.131 58.240 58.200 -0.151 0.000 0.949 3042 S CB -0.364 62.759 63.200 -0.127 0.000 0.774 3042 S HN 0.136 nan 8.310 nan 0.000 0.510 3043 L N 2.085 123.153 121.223 -0.258 0.000 2.416 3043 L HA 0.593 4.930 4.340 -0.005 0.000 0.262 3043 L C 0.113 176.831 176.870 -0.253 0.000 1.093 3043 L CA -0.170 54.526 54.840 -0.239 0.000 0.801 3043 L CB 1.055 42.956 42.059 -0.264 0.000 1.191 3043 L HN 0.442 nan 8.230 nan 0.000 0.459 3044 K N -0.665 119.629 120.400 -0.176 0.000 2.509 3044 K HA 0.822 5.140 4.320 -0.005 0.000 0.266 3044 K C 0.106 176.645 176.600 -0.101 0.000 0.987 3044 K CA -0.462 55.734 56.287 -0.152 0.000 0.868 3044 K CB 1.380 33.815 32.500 -0.109 0.000 1.421 3044 K HN 0.701 nan 8.250 nan 0.000 0.444 3045 G N 1.626 110.378 108.800 -0.080 0.000 2.582 3045 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.288 3045 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.288 3045 G C 0.571 175.455 174.900 -0.027 0.000 1.247 3045 G CA 0.605 45.679 45.100 -0.043 0.000 0.972 3045 G HN 0.786 nan 8.290 nan 0.000 0.557 3046 R N 0.014 120.508 120.500 -0.011 0.000 2.091 3046 R HA -0.060 4.277 4.340 -0.005 0.000 0.238 3046 R C 2.856 179.157 176.300 0.001 0.000 1.136 3046 R CA 1.778 57.880 56.100 0.002 0.000 0.959 3046 R CB -0.285 30.019 30.300 0.007 0.000 0.856 3046 R HN 0.516 nan 8.270 nan 0.000 0.437 3047 R N 0.574 121.069 120.500 -0.008 0.000 2.096 3047 R HA -0.175 4.162 4.340 -0.005 0.000 0.235 3047 R C 2.366 178.673 176.300 0.011 0.000 1.127 3047 R CA 1.389 57.486 56.100 -0.004 0.000 0.968 3047 R CB -0.236 30.056 30.300 -0.014 0.000 0.861 3047 R HN 0.408 nan 8.270 nan 0.000 0.440 3048 Q N 0.837 120.616 119.800 -0.035 0.000 2.046 3048 Q HA -0.116 4.221 4.340 -0.005 0.000 0.200 3048 Q C 2.112 178.199 176.000 0.145 0.000 0.975 3048 Q CA 1.225 56.986 55.803 -0.070 0.000 0.836 3048 Q CB 0.045 28.611 28.738 -0.287 0.000 0.896 3048 Q HN 0.326 nan 8.270 nan 0.000 0.428 3049 I N 0.580 121.222 120.570 0.119 0.000 2.226 3049 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 3049 I C 2.292 178.496 176.117 0.144 0.000 1.100 3049 I CA 1.090 62.495 61.300 0.176 0.000 1.374 3049 I CB -0.233 37.825 38.000 0.097 0.000 1.057 3049 I HN 0.219 nan 8.210 nan 0.000 0.413 3050 E N 0.642 120.878 120.200 0.060 0.000 2.058 3050 E HA -0.289 4.058 4.350 -0.005 0.000 0.194 3050 E C 2.044 178.644 176.600 0.000 0.000 0.997 3050 E CA 1.640 58.011 56.400 -0.049 0.000 0.801 3050 E CB -0.459 29.131 29.700 -0.184 0.000 0.746 3050 E HN 0.516 nan 8.360 nan 0.000 0.450 3051 Y N 0.049 120.344 120.300 -0.008 0.000 2.097 3051 Y HA -0.236 4.311 4.550 -0.004 0.000 0.282 3051 Y C 2.092 178.040 175.900 0.080 0.000 1.152 3051 Y CA 1.861 59.980 58.100 0.032 0.000 1.136 3051 Y CB -0.503 38.005 38.460 0.080 0.000 0.975 3051 Y HN 0.212 nan 8.280 nan 0.000 0.498 3052 L N 0.894 122.305 121.223 0.314 0.000 2.012 3052 L HA -0.157 4.181 4.340 -0.005 0.000 0.210 3052 L C 2.445 179.359 176.870 0.073 0.000 1.073 3052 L CA 2.301 57.241 54.840 0.166 0.000 0.748 3052 L CB -1.496 40.718 42.059 0.260 0.000 0.891 3052 L HN 0.314 nan 8.230 nan 0.000 0.431 3053 A N -0.671 122.207 122.820 0.097 0.000 1.933 3053 A HA -0.067 4.251 4.320 -0.005 0.000 0.218 3053 A C 2.336 179.974 177.584 0.090 0.000 1.175 3053 A CA 1.562 53.662 52.037 0.105 0.000 0.628 3053 A CB -1.554 17.489 19.000 0.072 0.000 0.814 3053 A HN 0.551 nan 8.150 nan 0.000 0.444 3054 G N -0.974 107.805 108.800 -0.035 0.000 2.408 3054 G HA2 -0.171 3.787 3.960 -0.005 0.000 0.217 3054 G HA3 -0.171 3.787 3.960 -0.005 0.000 0.217 3054 G C 1.703 176.515 174.900 -0.147 0.000 1.150 3054 G CA 1.014 46.068 45.100 -0.077 0.000 0.776 3054 G HN 0.432 nan 8.290 nan 0.000 0.542 3055 R N -0.468 119.872 120.500 -0.267 0.000 2.073 3055 R HA 0.017 4.355 4.340 -0.005 0.000 0.229 3055 R C 2.111 178.277 176.300 -0.224 0.000 1.120 3055 R CA 0.830 56.726 56.100 -0.340 0.000 0.967 3055 R CB -0.785 29.246 30.300 -0.449 0.000 0.862 3055 R HN 0.611 nan 8.270 nan 0.000 0.436 3056 W N 0.588 121.752 121.300 -0.226 0.000 2.358 3056 W HA -0.152 4.511 4.660 0.004 0.000 0.303 3056 W C 1.835 178.292 176.519 -0.103 0.000 1.208 3056 W CA 1.835 59.099 57.345 -0.136 0.000 1.274 3056 W CB -0.704 28.810 29.460 0.090 0.000 1.138 3056 W HN 0.156 nan 8.180 nan 0.000 0.515 3057 S N 0.856 116.702 115.700 0.244 0.000 2.359 3057 S HA -0.171 4.296 4.470 -0.005 0.000 0.224 3057 S C 2.195 176.802 174.600 0.012 0.000 1.035 3057 S CA 2.370 60.676 58.200 0.176 0.000 1.018 3057 S CB -0.750 62.565 63.200 0.192 0.000 0.876 3057 S HN 0.295 nan 8.310 nan 0.000 0.448 3058 A N 1.218 124.009 122.820 -0.047 0.000 1.902 3058 A HA -0.084 4.234 4.320 -0.005 0.000 0.217 3058 A C 2.139 179.766 177.584 0.072 0.000 1.181 3058 A CA 1.628 53.662 52.037 -0.004 0.000 0.623 3058 A CB -0.524 18.380 19.000 -0.161 0.000 0.818 3058 A HN 0.639 nan 8.150 nan 0.000 0.443 3059 K N -0.806 119.455 120.400 -0.231 0.000 2.148 3059 K HA -0.132 4.185 4.320 -0.005 0.000 0.204 3059 K C 2.069 178.514 176.600 -0.258 0.000 1.050 3059 K CA 1.340 57.407 56.287 -0.366 0.000 0.942 3059 K CB -0.041 31.701 32.500 -1.264 0.000 0.724 3059 K HN 0.491 nan 8.250 nan 0.000 0.446 3060 E N 1.431 121.454 120.200 -0.296 0.000 2.047 3060 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 3060 E C 1.814 178.417 176.600 0.005 0.000 0.987 3060 E CA 1.495 57.858 56.400 -0.061 0.000 0.799 3060 E CB -0.190 29.448 29.700 -0.103 0.000 0.752 3060 E HN 0.237 nan 8.360 nan 0.000 0.449 3061 A N 0.118 122.952 122.820 0.022 0.000 1.883 3061 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 3061 A C 2.280 179.868 177.584 0.007 0.000 1.186 3061 A CA 1.638 53.690 52.037 0.026 0.000 0.624 3061 A CB -1.121 17.924 19.000 0.074 0.000 0.822 3061 A HN 0.490 nan 8.150 nan 0.000 0.444 3062 F N 1.404 121.309 119.950 -0.075 0.000 2.134 3062 F HA -0.166 4.357 4.527 -0.006 0.000 0.299 3062 F C 2.516 178.210 175.800 -0.177 0.000 1.097 3062 F CA 1.965 59.844 58.000 -0.202 0.000 1.264 3062 F CB -0.282 38.485 39.000 -0.389 0.000 1.001 3062 F HN 0.202 nan 8.300 nan 0.000 0.479 3063 S N 0.389 116.088 115.700 -0.001 0.000 2.382 3063 S HA -0.196 4.271 4.470 -0.005 0.000 0.228 3063 S C 1.836 176.334 174.600 -0.170 0.000 1.027 3063 S CA 1.524 59.692 58.200 -0.053 0.000 0.991 3063 S CB -0.336 62.937 63.200 0.122 0.000 0.823 3063 S HN 0.415 nan 8.310 nan 0.000 0.469 3064 K N 1.394 121.712 120.400 -0.138 0.000 2.097 3064 K HA 0.096 4.413 4.320 -0.005 0.000 0.205 3064 K C 2.384 178.856 176.600 -0.214 0.000 1.050 3064 K CA 1.006 57.208 56.287 -0.142 0.000 0.938 3064 K CB -0.269 32.169 32.500 -0.104 0.000 0.718 3064 K HN 0.330 nan 8.250 nan 0.000 0.442 3065 A N 1.181 123.819 122.820 -0.303 0.000 1.930 3065 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 3065 A C 2.083 179.408 177.584 -0.430 0.000 1.175 3065 A CA 1.217 53.044 52.037 -0.349 0.000 0.627 3065 A CB -0.273 18.484 19.000 -0.404 0.000 0.815 3065 A HN 0.113 nan 8.150 nan 0.000 0.443 3066 M N -1.224 118.030 119.600 -0.576 0.000 2.229 3066 M HA 0.126 4.603 4.480 -0.005 0.000 0.264 3066 M C 1.317 177.464 176.300 -0.255 0.000 1.063 3066 M CA 1.353 56.361 55.300 -0.487 0.000 1.114 3066 M CB -1.602 30.685 32.600 -0.521 0.000 1.387 3066 M HN 0.676 nan 8.290 nan 0.000 0.420 3075 F N 0.761 120.665 119.950 -0.077 0.000 2.546 3075 F HA 0.031 4.553 4.527 -0.008 0.000 0.298 3075 F C 2.511 178.262 175.800 -0.081 0.000 1.120 3075 F CA 0.643 58.583 58.000 -0.100 0.000 1.456 3075 F CB 0.123 39.030 39.000 -0.154 0.000 1.088 3075 F HN 0.402 nan 8.300 nan 0.000 0.572 3076 Q N -0.247 119.625 119.800 0.119 0.000 2.378 3076 Q HA -0.078 4.259 4.340 -0.005 0.000 0.205 3076 Q C 1.013 177.028 176.000 0.024 0.000 0.954 3076 Q CA 0.830 56.658 55.803 0.043 0.000 0.901 3076 Q CB -0.166 28.586 28.738 0.024 0.000 0.981 3076 Q HN 0.433 nan 8.270 nan 0.000 0.483 3077 D N -0.263 120.162 120.400 0.041 0.000 2.339 3077 D HA 0.066 4.703 4.640 -0.005 0.000 0.217 3077 D C -0.246 176.052 176.300 -0.003 0.000 1.050 3077 D CA 0.115 54.128 54.000 0.022 0.000 0.856 3077 D CB 0.629 41.451 40.800 0.037 0.000 0.922 3077 D HN 0.054 nan 8.370 nan 0.000 0.518 3078 L N 0.776 121.991 121.223 -0.013 0.000 2.346 3078 L HA 0.378 4.715 4.340 -0.005 0.000 0.276 3078 L C -0.150 176.665 176.870 -0.093 0.000 1.006 3078 L CA -0.711 54.098 54.840 -0.051 0.000 0.817 3078 L CB 2.298 44.322 42.059 -0.060 0.000 1.272 3078 L HN -0.214 nan 8.230 nan 0.000 0.421 3079 E N 1.933 122.069 120.200 -0.106 0.000 2.290 3079 E HA 0.639 4.987 4.350 -0.005 0.000 0.274 3079 E C -1.901 174.450 176.600 -0.414 0.000 0.889 3079 E CA -0.503 55.769 56.400 -0.214 0.000 0.760 3079 E CB 2.240 31.857 29.700 -0.139 0.000 1.206 3079 E HN 0.327 nan 8.360 nan 0.000 0.419 3080 V N 6.044 125.638 119.914 -0.533 0.000 2.407 3080 V HA 0.431 4.549 4.120 -0.005 0.000 0.291 3080 V C -0.069 175.727 176.094 -0.496 0.000 1.018 3080 V CA -0.488 61.386 62.300 -0.711 0.000 0.842 3080 V CB 1.069 32.395 31.823 -0.829 0.000 0.996 3080 V HN 0.647 nan 8.190 nan 0.000 0.426 3081 L N 3.585 124.424 121.223 -0.639 0.000 2.267 3081 L HA 0.703 5.040 4.340 -0.005 0.000 0.264 3081 L C -0.187 176.469 176.870 -0.357 0.000 1.021 3081 L CA -0.976 53.607 54.840 -0.429 0.000 0.861 3081 L CB 1.652 43.463 42.059 -0.413 0.000 1.443 3081 L HN 0.485 nan 8.230 nan 0.000 0.475 3082 N N 0.897 119.559 118.700 -0.063 0.000 2.342 3082 N HA 0.244 4.981 4.740 -0.005 0.000 0.293 3082 N C -1.173 174.497 175.510 0.268 0.000 1.026 3082 N CA -0.539 52.579 53.050 0.113 0.000 0.857 3082 N CB 1.795 40.339 38.487 0.094 0.000 1.256 3082 N HN 0.580 nan 8.380 nan 0.000 0.484 3083 N N 0.818 119.730 118.700 0.353 0.000 2.322 3083 N HA -0.020 4.718 4.740 -0.005 0.000 0.270 3083 N C 1.087 176.663 175.510 0.111 0.000 1.286 3083 N CA -0.197 52.981 53.050 0.213 0.000 0.948 3083 N CB 0.411 38.917 38.487 0.032 0.000 1.164 3083 N HN 0.455 nan 8.380 nan 0.000 0.551 3084 E N -0.299 119.935 120.200 0.057 0.000 2.265 3084 E HA -0.199 4.149 4.350 -0.005 0.000 0.196 3084 E C 0.811 177.436 176.600 0.042 0.000 0.996 3084 E CA 1.053 57.478 56.400 0.043 0.000 0.832 3084 E CB -0.298 29.416 29.700 0.023 0.000 0.756 3084 E HN 0.600 nan 8.360 nan 0.000 0.491 3085 R N -0.020 120.507 120.500 0.045 0.000 2.310 3085 R HA 0.141 4.478 4.340 -0.005 0.000 0.202 3085 R C 1.091 177.427 176.300 0.059 0.000 0.933 3085 R CA 0.469 56.597 56.100 0.046 0.000 1.054 3085 R CB 0.316 30.641 30.300 0.042 0.000 0.985 3085 R HN 0.398 nan 8.270 nan 0.000 0.489 3086 G N 0.323 109.168 108.800 0.074 0.000 2.176 3086 G HA2 -0.315 3.643 3.960 -0.005 0.000 0.253 3086 G HA3 -0.315 3.643 3.960 -0.005 0.000 0.253 3086 G C 0.196 175.156 174.900 0.099 0.000 0.979 3086 G CA 0.027 45.176 45.100 0.082 0.000 0.641 3086 G HN 0.488 nan 8.290 nan 0.000 0.530 3087 A N 1.446 124.334 122.820 0.113 0.000 2.363 3087 A HA 0.714 5.031 4.320 -0.005 0.000 0.270 3087 A C -1.389 176.298 177.584 0.172 0.000 1.121 3087 A CA -0.870 51.245 52.037 0.129 0.000 0.800 3087 A CB 0.696 19.772 19.000 0.127 0.000 1.052 3087 A HN 0.248 nan 8.150 nan 0.000 0.493 3088 P HA 0.399 nan 4.420 nan 0.000 0.279 3088 P C -1.363 176.001 177.300 0.106 0.000 1.239 3088 P CA 0.375 63.495 63.100 0.034 0.000 0.789 3088 P CB 0.553 32.225 31.700 -0.046 0.000 0.933 3089 Y N -0.610 119.629 120.300 -0.102 0.000 2.624 3089 Y HA 0.593 5.140 4.550 -0.004 0.000 0.334 3089 Y C -1.642 174.166 175.900 -0.154 0.000 1.155 3089 Y CA -1.670 56.392 58.100 -0.064 0.000 1.046 3089 Y CB 0.490 38.941 38.460 -0.015 0.000 1.316 3089 Y HN 0.036 nan 8.280 nan 0.000 0.457 3090 F N 2.500 122.425 119.950 -0.042 0.000 2.438 3090 F HA 0.297 4.820 4.527 -0.006 0.000 0.360 3090 F C 1.366 177.127 175.800 -0.064 0.000 1.118 3090 F CA 0.519 58.416 58.000 -0.170 0.000 1.164 3090 F CB 1.496 40.385 39.000 -0.186 0.000 1.131 3090 F HN 0.738 nan 8.300 nan 0.000 0.527 3091 S N 1.416 117.059 115.700 -0.094 0.000 2.478 3091 S HA 0.053 4.520 4.470 -0.005 0.000 0.222 3091 S C 0.384 175.014 174.600 0.050 0.000 1.008 3091 S CA -0.048 58.180 58.200 0.046 0.000 0.928 3091 S CB 0.070 63.215 63.200 -0.092 0.000 0.781 3091 S HN 0.603 nan 8.310 nan 0.000 0.518 3092 Q N 0.381 120.195 119.800 0.023 0.000 2.271 3092 Q HA 0.731 5.068 4.340 -0.005 0.000 0.268 3092 Q C -1.433 174.553 176.000 -0.024 0.000 1.021 3092 Q CA -0.049 55.757 55.803 0.005 0.000 0.802 3092 Q CB 1.964 30.691 28.738 -0.019 0.000 1.282 3092 Q HN 0.482 nan 8.270 nan 0.000 0.431 3093 A N 4.145 126.920 122.820 -0.075 0.000 2.582 3093 A HA 0.592 4.910 4.320 -0.005 0.000 0.297 3093 A C -2.660 174.918 177.584 -0.011 0.000 1.059 3093 A CA -1.031 50.871 52.037 -0.225 0.000 0.705 3093 A CB 1.208 19.791 19.000 -0.695 0.000 1.279 3093 A HN 0.652 nan 8.150 nan 0.000 0.404 3094 P HA 0.274 nan 4.420 nan 0.000 0.238 3094 P C -0.843 176.646 177.300 0.316 0.000 1.714 3094 P CA 0.711 63.915 63.100 0.174 0.000 0.908 3094 P CB -0.937 30.865 31.700 0.170 0.000 1.893 3095 F N 0.832 120.835 119.950 0.089 0.000 2.605 3095 F HA 0.240 4.766 4.527 -0.003 0.000 0.320 3095 F C 0.696 176.515 175.800 0.032 0.000 1.159 3095 F CA -0.504 57.547 58.000 0.086 0.000 0.999 3095 F CB 1.762 40.871 39.000 0.181 0.000 1.258 3095 F HN -0.157 nan 8.300 nan 0.000 0.464 3096 S N 2.469 117.812 115.700 -0.595 0.000 2.556 3096 S HA 0.379 4.846 4.470 -0.005 0.000 0.216 3096 S C 0.768 175.027 174.600 -0.568 0.000 0.970 3096 S CA 0.130 58.065 58.200 -0.441 0.000 0.912 3096 S CB 0.128 63.163 63.200 -0.276 0.000 0.790 3096 S HN 0.801 nan 8.310 nan 0.000 0.504 3097 G N 1.352 109.442 108.800 -1.184 0.000 2.509 3097 G HA2 0.457 4.415 3.960 -0.005 0.000 0.269 3097 G HA3 0.457 4.415 3.960 -0.005 0.000 0.269 3097 G C -0.754 174.100 174.900 -0.076 0.000 1.416 3097 G CA -1.082 43.675 45.100 -0.572 0.000 1.052 3097 G HN 0.371 nan 8.290 nan 0.000 0.542 3098 K N -0.225 120.251 120.400 0.127 0.000 2.172 3098 K HA 0.426 4.743 4.320 -0.005 0.000 0.276 3098 K C -0.823 175.797 176.600 0.032 0.000 1.013 3098 K CA -0.113 56.157 56.287 -0.029 0.000 0.913 3098 K CB 1.982 34.389 32.500 -0.154 0.000 1.055 3098 K HN 0.215 nan 8.250 nan 0.000 0.461 3099 I N 2.625 123.113 120.570 -0.137 0.000 2.359 3099 I HA 0.204 4.371 4.170 -0.005 0.000 0.284 3099 I C -0.929 175.100 176.117 -0.147 0.000 1.018 3099 I CA -0.735 60.545 61.300 -0.034 0.000 1.173 3099 I CB 0.620 38.653 38.000 0.056 0.000 1.326 3099 I HN 0.445 nan 8.210 nan 0.000 0.462 3100 W N 7.778 129.172 121.300 0.157 0.000 2.357 3100 W HA 0.490 5.146 4.660 -0.006 0.000 0.317 3100 W C -0.365 176.257 176.519 0.172 0.000 1.101 3100 W CA -0.588 56.844 57.345 0.145 0.000 1.380 3100 W CB 0.874 30.391 29.460 0.095 0.000 1.266 3100 W HN 0.290 nan 8.180 nan 0.000 0.419 3101 L N 3.503 124.951 121.223 0.375 0.000 2.334 3101 L HA 0.818 5.155 4.340 -0.005 0.000 0.276 3101 L C -0.348 176.675 176.870 0.255 0.000 1.014 3101 L CA -0.319 54.716 54.840 0.324 0.000 0.815 3101 L CB 2.025 44.299 42.059 0.358 0.000 1.268 3101 L HN 0.166 nan 8.230 nan 0.000 0.428 3102 S N 4.391 120.215 115.700 0.207 0.000 2.546 3102 S HA 0.799 5.267 4.470 -0.005 0.000 0.272 3102 S C -1.207 173.475 174.600 0.136 0.000 1.140 3102 S CA -0.554 57.742 58.200 0.161 0.000 0.920 3102 S CB 0.819 64.111 63.200 0.153 0.000 1.083 3102 S HN 0.575 nan 8.310 nan 0.000 0.476 3103 I N 2.317 122.958 120.570 0.117 0.000 2.730 3103 I HA 0.671 4.839 4.170 -0.005 0.000 0.298 3103 I C -0.273 175.929 176.117 0.142 0.000 1.089 3103 I CA -0.612 60.760 61.300 0.120 0.000 1.041 3103 I CB 2.347 40.397 38.000 0.084 0.000 1.235 3103 I HN 0.562 nan 8.210 nan 0.000 0.423 3104 S N 3.208 119.009 115.700 0.169 0.000 2.596 3104 S HA 0.671 5.138 4.470 -0.005 0.000 0.270 3104 S C -1.712 173.013 174.600 0.209 0.000 1.155 3104 S CA -0.533 57.749 58.200 0.137 0.000 0.827 3104 S CB 1.524 64.763 63.200 0.064 0.000 1.130 3104 S HN 0.837 nan 8.310 nan 0.000 0.467 3105 H N -0.582 118.499 119.070 0.019 0.000 3.046 3105 H HA 0.607 5.160 4.556 -0.006 0.000 0.361 3105 H C -0.666 174.574 175.328 -0.147 0.000 1.235 3105 H CA -0.532 55.495 56.048 -0.035 0.000 1.146 3105 H CB 0.817 30.574 29.762 -0.008 0.000 1.859 3105 H HN 0.733 nan 8.280 nan 0.000 0.548 3106 T N -1.603 112.797 114.554 -0.258 0.000 2.864 3106 T HA 0.151 4.498 4.350 -0.005 0.000 0.276 3106 T C 0.504 175.102 174.700 -0.169 0.000 1.006 3106 T CA -0.454 61.443 62.100 -0.338 0.000 0.970 3106 T CB 0.944 69.387 68.868 -0.708 0.000 1.420 3106 T HN 0.472 nan 8.240 nan 0.000 0.601 3107 D N 0.094 120.397 120.400 -0.161 0.000 2.269 3107 D HA 0.010 4.647 4.640 -0.005 0.000 0.208 3107 D C 1.796 178.057 176.300 -0.065 0.000 0.963 3107 D CA 1.083 55.044 54.000 -0.066 0.000 0.864 3107 D CB 0.023 40.794 40.800 -0.048 0.000 0.936 3107 D HN 0.488 nan 8.370 nan 0.000 0.505 3108 Q N -0.957 118.759 119.800 -0.140 0.000 2.350 3108 Q HA 0.210 4.547 4.340 -0.005 0.000 0.225 3108 Q C -0.066 176.004 176.000 0.116 0.000 0.878 3108 Q CA 0.074 55.876 55.803 -0.001 0.000 0.935 3108 Q CB 0.527 29.321 28.738 0.094 0.000 1.099 3108 Q HN 0.311 nan 8.270 nan 0.000 0.527 3109 F N -3.582 116.410 119.950 0.070 0.000 2.741 3109 F HA 0.785 5.307 4.527 -0.008 0.000 0.313 3109 F C -1.146 174.721 175.800 0.112 0.000 1.153 3109 F CA -1.835 56.209 58.000 0.074 0.000 0.931 3109 F CB 0.700 39.737 39.000 0.061 0.000 1.335 3109 F HN -0.349 nan 8.300 nan 0.000 0.460 3110 V N 0.759 120.932 119.914 0.433 0.000 2.864 3110 V HA 0.859 4.976 4.120 -0.005 0.000 0.314 3110 V C -0.507 175.804 176.094 0.363 0.000 1.073 3110 V CA -0.215 62.288 62.300 0.338 0.000 0.956 3110 V CB 2.226 34.168 31.823 0.199 0.000 1.023 3110 V HN 1.147 nan 8.190 nan 0.000 0.435 3111 T N 0.093 114.823 114.554 0.293 0.000 2.900 3111 T HA 0.917 5.264 4.350 -0.005 0.000 0.295 3111 T C -0.700 174.101 174.700 0.167 0.000 1.044 3111 T CA -0.552 61.680 62.100 0.220 0.000 0.995 3111 T CB 2.069 71.070 68.868 0.221 0.000 1.072 3111 T HN 1.317 nan 8.240 nan 0.000 0.473 3112 A N 1.090 123.991 122.820 0.135 0.000 2.486 3112 A HA 0.864 5.181 4.320 -0.005 0.000 0.300 3112 A C -0.492 177.164 177.584 0.119 0.000 1.048 3112 A CA -0.855 51.257 52.037 0.124 0.000 0.696 3112 A CB 1.956 21.022 19.000 0.109 0.000 1.278 3112 A HN 1.070 nan 8.150 nan 0.000 0.405 3113 S N 0.664 116.452 115.700 0.146 0.000 2.594 3113 S HA 0.686 5.153 4.470 -0.005 0.000 0.296 3113 S C -1.396 173.333 174.600 0.215 0.000 1.124 3113 S CA -0.360 57.941 58.200 0.168 0.000 1.011 3113 S CB 1.152 64.466 63.200 0.191 0.000 1.016 3113 S HN 1.059 nan 8.310 nan 0.000 0.485 3114 V N 6.148 126.191 119.914 0.215 0.000 2.656 3114 V HA 0.617 4.734 4.120 -0.005 0.000 0.307 3114 V C -0.729 175.529 176.094 0.272 0.000 1.051 3114 V CA -0.601 61.838 62.300 0.232 0.000 0.893 3114 V CB 1.810 33.730 31.823 0.162 0.000 0.999 3114 V HN 0.854 nan 8.190 nan 0.000 0.426 3115 I N 5.389 126.117 120.570 0.262 0.000 2.466 3115 I HA 0.462 4.629 4.170 -0.005 0.000 0.289 3115 I C -0.826 175.405 176.117 0.189 0.000 1.026 3115 I CA -0.491 60.940 61.300 0.218 0.000 1.078 3115 I CB 1.912 40.016 38.000 0.175 0.000 1.249 3115 I HN 0.312 nan 8.210 nan 0.000 0.429 3116 L N 6.203 127.442 121.223 0.028 0.000 2.282 3116 L HA 0.552 4.889 4.340 -0.005 0.000 0.288 3116 L C -0.117 176.841 176.870 0.146 0.000 1.033 3116 L CA -0.296 54.496 54.840 -0.080 0.000 0.807 3116 L CB 1.412 43.108 42.059 -0.605 0.000 1.209 3116 L HN 0.633 nan 8.230 nan 0.000 0.423 3117 E N 3.111 123.513 120.200 0.337 0.000 2.293 3117 E HA 0.460 4.807 4.350 -0.005 0.000 0.270 3117 E C -1.338 175.454 176.600 0.321 0.000 0.879 3117 E CA -0.511 56.083 56.400 0.322 0.000 0.756 3117 E CB 2.494 32.419 29.700 0.375 0.000 1.208 3117 E HN 0.625 nan 8.360 nan 0.000 0.428 3118 E N 0.000 120.332 120.200 0.220 0.000 2.725 3118 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 3118 E CA 0.000 56.475 56.400 0.125 0.000 0.976 3118 E CB 0.000 29.760 29.700 0.101 0.000 0.812 3118 E HN 0.000 nan 8.360 nan 0.000 0.440