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 1wwj_1_D DATA FIRST_RESID 3001 DATA SEQUENCE MSPFKKTYVL KLYVAGNTPN SVRALKMLKN ILEQEFQGVY ALKVIDVLKN DATA SEQUENCE PQLAEEDKIL ATPTLAKILP PPVRKIIGDL SDREKVLIGL DLLYDEIR 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 3001 M HA 0.000 nan 4.480 nan 0.000 0.227 3001 M C 0.000 176.338 176.300 0.063 0.000 1.140 3001 M CA 0.000 55.353 55.300 0.089 0.000 0.988 3001 M CB 0.000 32.646 32.600 0.077 0.000 1.302 3002 S N -0.234 115.503 115.700 0.062 0.000 2.656 3002 S HA 0.521 4.990 4.470 -0.001 0.000 0.265 3002 S C -2.851 171.539 174.600 -0.351 0.000 1.132 3002 S CA -0.672 57.475 58.200 -0.088 0.000 0.819 3002 S CB 1.268 64.432 63.200 -0.060 0.000 1.119 3002 S HN 0.218 nan 8.310 nan 0.000 0.476 3003 P HA -0.003 nan 4.420 nan 0.000 0.276 3003 P C -1.318 175.498 177.300 -0.807 0.000 1.202 3003 P CA 0.947 63.552 63.100 -0.826 0.000 0.786 3003 P CB -0.007 31.514 31.700 -0.299 0.000 0.782 3004 F N -0.210 119.751 119.950 0.018 0.000 2.569 3004 F HA 0.544 5.070 4.527 -0.001 0.000 0.312 3004 F C 0.249 176.052 175.800 0.005 0.000 1.109 3004 F CA -1.467 56.539 58.000 0.010 0.000 0.919 3004 F CB 1.508 40.513 39.000 0.008 0.000 1.211 3004 F HN 0.116 nan 8.300 nan 0.000 0.446 3005 K N 1.433 121.929 120.400 0.160 0.000 5.898 3005 K HA -0.142 4.178 4.320 -0.001 0.000 0.595 3005 K C -1.827 174.776 176.600 0.005 0.000 1.356 3005 K CA 0.237 56.572 56.287 0.079 0.000 1.535 3005 K CB -0.836 31.715 32.500 0.085 0.000 1.834 3005 K HN 0.706 nan 8.250 nan 0.000 0.372 3006 K N 1.279 121.650 120.400 -0.048 0.000 2.221 3006 K HA 0.704 5.023 4.320 -0.001 0.000 0.243 3006 K C -0.342 176.050 176.600 -0.346 0.000 0.968 3006 K CA -0.234 55.931 56.287 -0.204 0.000 0.846 3006 K CB 1.649 33.953 32.500 -0.326 0.000 1.141 3006 K HN 0.535 nan 8.250 nan 0.000 0.434 3007 T N -1.449 112.838 114.554 -0.444 0.000 2.863 3007 T HA 0.617 4.967 4.350 -0.001 0.000 0.285 3007 T C -0.960 173.416 174.700 -0.540 0.000 1.009 3007 T CA -0.825 61.065 62.100 -0.351 0.000 0.989 3007 T CB 0.402 69.186 68.868 -0.139 0.000 1.004 3007 T HN 0.304 nan 8.240 nan 0.000 0.455 3008 Y N 0.228 120.465 120.300 -0.104 0.000 2.509 3008 Y HA 0.661 5.211 4.550 0.000 0.000 0.341 3008 Y C -0.245 175.675 175.900 0.033 0.000 1.038 3008 Y CA -1.378 56.682 58.100 -0.066 0.000 1.089 3008 Y CB 1.958 40.236 38.460 -0.303 0.000 1.241 3008 Y HN 0.494 nan 8.280 nan 0.000 0.468 3009 V N 3.776 123.827 119.914 0.228 0.000 2.376 3009 V HA 0.252 4.372 4.120 -0.001 0.000 0.287 3009 V C -1.068 175.136 176.094 0.183 0.000 1.015 3009 V CA -0.653 61.743 62.300 0.161 0.000 0.834 3009 V CB 1.402 33.273 31.823 0.081 0.000 1.001 3009 V HN 0.499 nan 8.190 nan 0.000 0.428 3010 L N 6.684 128.011 121.223 0.173 0.000 2.259 3010 L HA 0.502 4.842 4.340 -0.001 0.000 0.288 3010 L C 0.028 176.906 176.870 0.015 0.000 1.051 3010 L CA 0.030 54.935 54.840 0.110 0.000 0.824 3010 L CB 0.508 42.606 42.059 0.065 0.000 1.206 3010 L HN 0.517 nan 8.230 nan 0.000 0.429 3011 K N 5.542 125.934 120.400 -0.013 0.000 2.240 3011 K HA 0.534 4.854 4.320 -0.001 0.000 0.271 3011 K C -1.236 175.241 176.600 -0.206 0.000 1.018 3011 K CA -0.656 55.537 56.287 -0.157 0.000 0.874 3011 K CB 1.422 33.805 32.500 -0.196 0.000 1.098 3011 K HN 0.349 nan 8.250 nan 0.000 0.458 3012 L N 4.143 125.209 121.223 -0.262 0.000 2.298 3012 L HA 0.328 4.668 4.340 -0.001 0.000 0.284 3012 L C -1.135 175.584 176.870 -0.252 0.000 1.013 3012 L CA -0.457 54.286 54.840 -0.162 0.000 0.824 3012 L CB 0.556 42.566 42.059 -0.081 0.000 1.221 3012 L HN 0.470 nan 8.230 nan 0.000 0.418 3013 Y N 3.450 123.752 120.300 0.003 0.000 2.367 3013 Y HA 0.546 5.096 4.550 -0.000 0.000 0.342 3013 Y C 0.391 176.292 175.900 0.001 0.000 0.979 3013 Y CA -0.876 57.226 58.100 0.003 0.000 1.161 3013 Y CB 1.285 39.748 38.460 0.004 0.000 1.155 3013 Y HN 0.378 nan 8.280 nan 0.000 0.503 3014 V N 0.045 120.023 119.914 0.108 0.000 2.715 3014 V HA 0.913 5.032 4.120 -0.001 0.000 0.310 3014 V C 0.013 176.143 176.094 0.060 0.000 1.054 3014 V CA -1.310 61.029 62.300 0.066 0.000 0.928 3014 V CB 1.717 33.556 31.823 0.027 0.000 1.007 3014 V HN 0.797 nan 8.190 nan 0.000 0.437 3015 A N 3.371 126.217 122.820 0.044 0.000 3.078 3015 A HA 0.771 5.090 4.320 -0.001 0.000 0.279 3015 A C 1.172 178.770 177.584 0.023 0.000 1.594 3015 A CA 0.442 52.499 52.037 0.033 0.000 1.301 3015 A CB -1.226 17.789 19.000 0.025 0.000 1.162 3015 A HN 2.752 nan 8.150 nan 0.000 0.585 3016 G N 1.583 110.397 108.800 0.023 0.000 2.598 3016 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.244 3016 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.244 3016 G C -0.371 174.536 174.900 0.012 0.000 1.302 3016 G CA 0.175 45.284 45.100 0.015 0.000 0.903 3016 G HN 1.949 nan 8.290 nan 0.000 0.575 3017 N N -2.074 116.631 118.700 0.008 0.000 2.934 3017 N HA 0.797 5.536 4.740 -0.001 0.000 0.253 3017 N C -0.493 175.019 175.510 0.004 0.000 1.466 3017 N CA 0.225 53.278 53.050 0.005 0.000 0.858 3017 N CB 1.622 40.111 38.487 0.003 0.000 1.459 3017 N HN 1.483 nan 8.380 nan 0.000 0.532 3018 T N -4.910 109.645 114.554 0.003 0.000 2.896 3018 T HA 0.525 4.874 4.350 -0.001 0.000 0.297 3018 T C -2.394 172.306 174.700 0.001 0.000 1.108 3018 T CA -1.778 60.324 62.100 0.002 0.000 1.004 3018 T CB 1.856 70.725 68.868 0.002 0.000 1.159 3018 T HN 0.216 nan 8.240 nan 0.000 0.499 3019 P HA -0.129 nan 4.420 nan 0.000 0.217 3019 P C 1.263 178.563 177.300 0.000 0.000 1.148 3019 P CA 1.053 64.153 63.100 0.001 0.000 0.834 3019 P CB 0.096 31.797 31.700 0.001 0.000 0.783 3020 N N -0.974 117.726 118.700 0.000 0.000 2.290 3020 N HA -0.093 4.646 4.740 -0.001 0.000 0.179 3020 N C 1.800 177.309 175.510 -0.001 0.000 1.016 3020 N CA 1.217 54.267 53.050 -0.000 0.000 0.871 3020 N CB -0.027 38.460 38.487 -0.000 0.000 0.987 3020 N HN 0.078 nan 8.380 nan 0.000 0.431 3021 S N 0.210 115.909 115.700 -0.001 0.000 2.400 3021 S HA -0.077 4.393 4.470 -0.001 0.000 0.232 3021 S C 2.112 176.710 174.600 -0.004 0.000 1.025 3021 S CA 1.003 59.201 58.200 -0.002 0.000 0.993 3021 S CB -0.653 62.547 63.200 -0.001 0.000 0.808 3021 S HN 0.100 nan 8.310 nan 0.000 0.478 3022 V N 2.167 122.079 119.914 -0.002 0.000 2.358 3022 V HA -0.098 4.022 4.120 -0.001 0.000 0.246 3022 V C 2.961 179.054 176.094 -0.002 0.000 1.047 3022 V CA 2.074 64.373 62.300 -0.003 0.000 1.035 3022 V CB -0.831 30.992 31.823 -0.001 0.000 0.658 3022 V HN 0.540 nan 8.190 nan 0.000 0.452 3023 R N 0.232 120.731 120.500 -0.001 0.000 2.073 3023 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 3023 R C 2.324 178.624 176.300 -0.001 0.000 1.134 3023 R CA 1.712 57.812 56.100 -0.001 0.000 0.952 3023 R CB -0.476 29.824 30.300 0.000 0.000 0.850 3023 R HN 0.467 nan 8.270 nan 0.000 0.433 3024 A N 1.091 123.909 122.820 -0.003 0.000 1.940 3024 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 3024 A C 2.211 179.791 177.584 -0.008 0.000 1.176 3024 A CA 1.215 53.249 52.037 -0.005 0.000 0.631 3024 A CB -0.495 18.501 19.000 -0.007 0.000 0.814 3024 A HN 0.360 nan 8.150 nan 0.000 0.446 3025 L N -1.000 120.218 121.223 -0.009 0.000 2.156 3025 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 3025 L C 2.504 179.370 176.870 -0.008 0.000 1.095 3025 L CA 1.336 56.169 54.840 -0.013 0.000 0.770 3025 L CB -0.315 41.735 42.059 -0.015 0.000 0.914 3025 L HN 0.353 nan 8.230 nan 0.000 0.439 3026 K N -0.589 119.809 120.400 -0.003 0.000 2.057 3026 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 3026 K C 2.069 178.672 176.600 0.005 0.000 1.050 3026 K CA 1.418 57.705 56.287 0.001 0.000 0.935 3026 K CB -0.159 32.343 32.500 0.002 0.000 0.715 3026 K HN 0.094 nan 8.250 nan 0.000 0.439 3027 M N 1.254 120.857 119.600 0.004 0.000 2.086 3027 M HA -0.121 4.358 4.480 -0.001 0.000 0.261 3027 M C 1.927 178.234 176.300 0.012 0.000 1.067 3027 M CA 1.353 56.659 55.300 0.009 0.000 1.116 3027 M CB -0.326 32.278 32.600 0.006 0.000 1.348 3027 M HN 0.120 nan 8.290 nan 0.000 0.407 3028 L N 0.154 121.377 121.223 -0.000 0.000 2.046 3028 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 3028 L C 2.209 179.080 176.870 0.002 0.000 1.077 3028 L CA 2.133 56.967 54.840 -0.010 0.000 0.747 3028 L CB -1.036 41.002 42.059 -0.035 0.000 0.896 3028 L HN 0.396 nan 8.230 nan 0.000 0.432 3029 K N 0.040 120.443 120.400 0.006 0.000 2.026 3029 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 3029 K C 2.070 178.693 176.600 0.038 0.000 1.048 3029 K CA 2.024 58.322 56.287 0.019 0.000 0.929 3029 K CB -0.590 31.919 32.500 0.014 0.000 0.713 3029 K HN 0.596 nan 8.250 nan 0.000 0.439 3030 N N -0.047 118.674 118.700 0.034 0.000 2.043 3030 N HA -0.192 4.548 4.740 -0.001 0.000 0.193 3030 N C 1.833 177.381 175.510 0.063 0.000 1.037 3030 N CA 1.899 54.973 53.050 0.040 0.000 0.851 3030 N CB -0.115 38.389 38.487 0.028 0.000 1.027 3030 N HN 0.207 nan 8.380 nan 0.000 0.422 3031 I N 1.234 121.850 120.570 0.076 0.000 2.163 3031 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 3031 I C 2.290 178.549 176.117 0.237 0.000 1.085 3031 I CA 0.986 62.368 61.300 0.138 0.000 1.347 3031 I CB -0.398 37.694 38.000 0.153 0.000 1.044 3031 I HN 0.249 nan 8.210 nan 0.000 0.408 3032 L N 0.338 121.668 121.223 0.178 0.000 2.013 3032 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 3032 L C 2.530 179.538 176.870 0.230 0.000 1.073 3032 L CA 1.672 56.635 54.840 0.206 0.000 0.753 3032 L CB -0.714 41.395 42.059 0.084 0.000 0.890 3032 L HN 0.306 nan 8.230 nan 0.000 0.432 3033 E N -0.725 119.563 120.200 0.146 0.000 2.152 3033 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 3033 E C 1.923 178.581 176.600 0.097 0.000 0.983 3033 E CA 0.812 57.282 56.400 0.116 0.000 0.818 3033 E CB 0.109 29.855 29.700 0.077 0.000 0.758 3033 E HN 0.392 nan 8.360 nan 0.000 0.467 3034 Q N 1.233 121.083 119.800 0.082 0.000 1.865 3034 Q HA -0.079 4.260 4.340 -0.001 0.000 0.268 3034 Q C 1.918 177.913 176.000 -0.008 0.000 0.961 3034 Q CA 1.156 56.980 55.803 0.034 0.000 0.870 3034 Q CB -0.255 28.494 28.738 0.018 0.000 0.929 3034 Q HN 0.062 nan 8.270 nan 0.000 0.450 3035 E N -0.991 119.168 120.200 -0.070 0.000 2.208 3035 E HA -0.195 4.155 4.350 -0.001 0.000 0.202 3035 E C -0.015 176.260 176.600 -0.542 0.000 1.014 3035 E CA 1.100 57.310 56.400 -0.317 0.000 0.819 3035 E CB -0.044 29.411 29.700 -0.410 0.000 0.735 3035 E HN 0.389 nan 8.360 nan 0.000 0.469 3036 F N 1.233 121.214 119.950 0.053 0.000 2.928 3036 F HA 0.152 4.678 4.527 -0.002 0.000 0.337 3036 F C -0.253 175.612 175.800 0.108 0.000 1.259 3036 F CA -0.500 57.556 58.000 0.094 0.000 1.267 3036 F CB 0.164 39.244 39.000 0.133 0.000 0.986 3036 F HN -0.057 nan 8.300 nan 0.000 0.507 3037 Q N -0.247 119.639 119.800 0.144 0.000 2.348 3037 Q HA -0.259 4.081 4.340 -0.001 0.000 0.370 3037 Q C 0.999 177.087 176.000 0.146 0.000 1.260 3037 Q CA 0.658 56.530 55.803 0.115 0.000 1.207 3037 Q CB -1.893 26.890 28.738 0.074 0.000 1.397 3037 Q HN 0.775 nan 8.270 nan 0.000 0.315 3038 G N 0.502 109.399 108.800 0.162 0.000 2.337 3038 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.290 3038 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.290 3038 G C 0.646 175.648 174.900 0.171 0.000 1.003 3038 G CA 0.277 45.469 45.100 0.153 0.000 0.825 3038 G HN 0.539 nan 8.290 nan 0.000 0.509 3039 V N -1.256 118.800 119.914 0.237 0.000 2.237 3039 V HA -0.032 4.087 4.120 -0.001 0.000 0.245 3039 V C 1.592 177.776 176.094 0.150 0.000 1.046 3039 V CA 1.778 64.188 62.300 0.185 0.000 1.007 3039 V CB -0.585 31.361 31.823 0.205 0.000 0.638 3039 V HN 0.436 nan 8.190 nan 0.000 0.445 3040 Y N -0.687 119.711 120.300 0.162 0.000 2.354 3040 Y HA 0.665 5.214 4.550 -0.001 0.000 0.322 3040 Y C 0.289 176.244 175.900 0.092 0.000 1.253 3040 Y CA -0.674 57.510 58.100 0.141 0.000 1.272 3040 Y CB 0.661 39.148 38.460 0.044 0.000 1.255 3040 Y HN 0.125 nan 8.280 nan 0.000 0.500 3041 A N 2.108 125.071 122.820 0.239 0.000 2.355 3041 A HA 0.663 4.982 4.320 -0.001 0.000 0.317 3041 A C -1.708 175.941 177.584 0.108 0.000 1.094 3041 A CA -0.686 51.431 52.037 0.133 0.000 0.764 3041 A CB 0.963 20.014 19.000 0.085 0.000 1.230 3041 A HN 0.673 nan 8.150 nan 0.000 0.448 3042 L N 1.548 122.808 121.223 0.062 0.000 2.307 3042 L HA 0.677 5.016 4.340 -0.001 0.000 0.282 3042 L C -0.071 176.795 176.870 -0.006 0.000 1.051 3042 L CA 0.021 54.873 54.840 0.021 0.000 0.804 3042 L CB 1.168 43.229 42.059 0.004 0.000 1.197 3042 L HN 0.668 nan 8.230 nan 0.000 0.431 3043 K N 4.073 124.450 120.400 -0.039 0.000 2.578 3043 K HA 0.586 4.906 4.320 -0.001 0.000 0.250 3043 K C -1.876 174.648 176.600 -0.126 0.000 0.955 3043 K CA -0.634 55.610 56.287 -0.072 0.000 0.825 3043 K CB 1.552 34.005 32.500 -0.078 0.000 1.151 3043 K HN 0.474 nan 8.250 nan 0.000 0.432 3044 V N 5.708 125.560 119.914 -0.104 0.000 2.370 3044 V HA 0.437 4.557 4.120 -0.001 0.000 0.279 3044 V C -0.428 175.592 176.094 -0.123 0.000 1.029 3044 V CA -0.824 61.406 62.300 -0.116 0.000 0.870 3044 V CB 1.095 32.879 31.823 -0.064 0.000 0.984 3044 V HN 0.607 nan 8.190 nan 0.000 0.451 3045 I N 3.893 124.357 120.570 -0.176 0.000 2.382 3045 I HA 0.351 4.521 4.170 -0.001 0.000 0.285 3045 I C -0.161 175.954 176.117 -0.004 0.000 1.007 3045 I CA -0.135 61.102 61.300 -0.104 0.000 1.142 3045 I CB 1.538 39.437 38.000 -0.169 0.000 1.289 3045 I HN 0.482 nan 8.210 nan 0.000 0.453 3046 D N 5.761 126.170 120.400 0.014 0.000 2.411 3046 D HA 0.114 4.753 4.640 -0.001 0.000 0.225 3046 D C 1.151 177.483 176.300 0.052 0.000 1.156 3046 D CA -0.178 53.842 54.000 0.033 0.000 0.874 3046 D CB 1.336 42.146 40.800 0.017 0.000 1.034 3046 D HN 0.379 nan 8.370 nan 0.000 0.502 3047 V N 2.540 122.502 119.914 0.080 0.000 3.305 3047 V HA -0.046 4.074 4.120 -0.001 0.000 0.269 3047 V C 1.799 177.920 176.094 0.044 0.000 1.157 3047 V CA 0.752 63.097 62.300 0.076 0.000 1.157 3047 V CB -0.639 31.239 31.823 0.091 0.000 0.772 3047 V HN 0.494 nan 8.190 nan 0.000 0.498 3048 L N -0.099 121.145 121.223 0.035 0.000 2.162 3048 L HA 0.057 4.396 4.340 -0.001 0.000 0.205 3048 L C 2.661 179.543 176.870 0.020 0.000 1.086 3048 L CA 1.771 56.625 54.840 0.024 0.000 0.778 3048 L CB -0.455 41.616 42.059 0.020 0.000 0.928 3048 L HN 0.326 nan 8.230 nan 0.000 0.446 3049 K N 0.600 121.013 120.400 0.021 0.000 2.243 3049 K HA -0.011 4.309 4.320 -0.001 0.000 0.201 3049 K C -0.261 176.350 176.600 0.019 0.000 1.051 3049 K CA 0.693 56.990 56.287 0.017 0.000 0.970 3049 K CB 0.362 32.871 32.500 0.014 0.000 0.755 3049 K HN 0.248 nan 8.250 nan 0.000 0.465 3050 N N 1.047 119.763 118.700 0.026 0.000 2.750 3050 N HA 0.129 4.868 4.740 -0.001 0.000 0.253 3050 N C -2.369 173.164 175.510 0.038 0.000 1.408 3050 N CA -1.114 51.954 53.050 0.029 0.000 0.780 3050 N CB 1.915 40.420 38.487 0.030 0.000 1.191 3050 N HN 0.015 nan 8.380 nan 0.000 0.511 3051 P HA -0.160 nan 4.420 nan 0.000 0.219 3051 P C -0.226 177.089 177.300 0.025 0.000 1.150 3051 P CA 0.912 64.028 63.100 0.027 0.000 0.814 3051 P CB 0.408 32.118 31.700 0.017 0.000 0.787 3052 Q N 0.689 120.503 119.800 0.023 0.000 2.409 3052 Q HA 0.207 4.546 4.340 -0.001 0.000 0.240 3052 Q C 0.090 176.108 176.000 0.031 0.000 1.226 3052 Q CA -0.043 55.772 55.803 0.020 0.000 0.895 3052 Q CB -0.373 28.374 28.738 0.016 0.000 1.491 3052 Q HN 0.274 nan 8.270 nan 0.000 0.509 3053 L N 1.516 122.758 121.223 0.031 0.000 2.461 3053 L HA 0.197 4.537 4.340 -0.001 0.000 0.272 3053 L C 0.695 177.590 176.870 0.041 0.000 1.197 3053 L CA -0.558 54.312 54.840 0.049 0.000 0.836 3053 L CB 0.314 42.389 42.059 0.027 0.000 1.105 3053 L HN 0.560 nan 8.230 nan 0.000 0.477 3054 A N 1.892 124.747 122.820 0.057 0.000 2.466 3054 A HA 0.015 4.334 4.320 -0.001 0.000 0.238 3054 A C 1.173 178.776 177.584 0.031 0.000 1.074 3054 A CA -0.171 51.890 52.037 0.041 0.000 0.774 3054 A CB 0.179 19.207 19.000 0.047 0.000 1.015 3054 A HN 0.926 nan 8.150 nan 0.000 0.498 3055 E N 0.438 120.650 120.200 0.019 0.000 2.267 3055 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 3055 E C 1.430 178.038 176.600 0.013 0.000 0.998 3055 E CA 1.727 58.134 56.400 0.012 0.000 0.830 3055 E CB 0.115 29.819 29.700 0.007 0.000 0.751 3055 E HN 0.786 nan 8.360 nan 0.000 0.491 3056 E N 0.063 120.276 120.200 0.022 0.000 2.481 3056 E HA 0.016 4.366 4.350 -0.001 0.000 0.198 3056 E C -0.548 176.078 176.600 0.044 0.000 1.027 3056 E CA -0.119 56.295 56.400 0.024 0.000 0.900 3056 E CB 0.208 29.918 29.700 0.018 0.000 0.993 3056 E HN 0.101 nan 8.360 nan 0.000 0.482 3057 D N 2.701 123.135 120.400 0.058 0.000 2.304 3057 D HA 0.216 4.856 4.640 -0.001 0.000 0.247 3057 D C -0.047 176.265 176.300 0.019 0.000 1.089 3057 D CA 0.129 54.188 54.000 0.099 0.000 0.910 3057 D CB 1.355 42.247 40.800 0.154 0.000 1.199 3057 D HN 0.196 nan 8.370 nan 0.000 0.426 3058 K N 0.357 120.761 120.400 0.007 0.000 2.523 3058 K HA 0.607 4.926 4.320 -0.001 0.000 0.257 3058 K C -1.319 175.155 176.600 -0.209 0.000 0.932 3058 K CA -0.773 55.462 56.287 -0.087 0.000 0.812 3058 K CB 1.393 33.882 32.500 -0.020 0.000 1.326 3058 K HN 0.255 nan 8.250 nan 0.000 0.433 3059 I N 4.315 124.688 120.570 -0.328 0.000 2.382 3059 I HA 0.309 4.479 4.170 -0.001 0.000 0.286 3059 I C -0.511 175.522 176.117 -0.139 0.000 1.002 3059 I CA -0.949 60.113 61.300 -0.397 0.000 1.135 3059 I CB 1.196 38.831 38.000 -0.608 0.000 1.288 3059 I HN 0.427 nan 8.210 nan 0.000 0.448 3060 L N 4.751 125.953 121.223 -0.036 0.000 2.352 3060 L HA 0.688 5.028 4.340 -0.001 0.000 0.269 3060 L C 0.641 177.515 176.870 0.007 0.000 1.034 3060 L CA -0.923 53.913 54.840 -0.006 0.000 0.806 3060 L CB 1.564 43.637 42.059 0.023 0.000 1.244 3060 L HN 0.615 nan 8.230 nan 0.000 0.447 3061 A N 0.642 123.463 122.820 0.003 0.000 2.477 3061 A HA 0.205 4.524 4.320 -0.001 0.000 0.246 3061 A C 1.176 178.769 177.584 0.015 0.000 1.078 3061 A CA -0.120 51.921 52.037 0.006 0.000 0.770 3061 A CB 0.290 19.290 19.000 0.000 0.000 1.011 3061 A HN 0.883 nan 8.150 nan 0.000 0.494 3062 T N 3.878 118.443 114.554 0.017 0.000 2.665 3062 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 3062 T C -0.573 174.129 174.700 0.005 0.000 1.035 3062 T CA 2.455 64.563 62.100 0.015 0.000 1.151 3062 T CB -1.105 67.770 68.868 0.012 0.000 0.862 3062 T HN 0.628 nan 8.240 nan 0.000 0.438 3063 P HA -0.072 nan 4.420 nan 0.000 0.215 3063 P C 1.668 178.967 177.300 -0.001 0.000 1.157 3063 P CA 1.316 64.415 63.100 -0.002 0.000 0.874 3063 P CB -0.320 31.379 31.700 -0.002 0.000 0.790 3064 T N -0.702 113.853 114.554 0.003 0.000 2.720 3064 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 3064 T C 1.536 176.239 174.700 0.005 0.000 1.037 3064 T CA 1.279 63.382 62.100 0.004 0.000 1.144 3064 T CB -0.628 68.244 68.868 0.007 0.000 0.864 3064 T HN -0.033 nan 8.240 nan 0.000 0.444 3065 L N 0.298 121.526 121.223 0.009 0.000 2.316 3065 L HA 0.437 4.777 4.340 -0.001 0.000 0.207 3065 L C 2.726 179.592 176.870 -0.007 0.000 1.070 3065 L CA 0.790 55.636 54.840 0.010 0.000 0.820 3065 L CB -1.155 40.920 42.059 0.027 0.000 0.992 3065 L HN 0.166 nan 8.230 nan 0.000 0.466 3066 A N 1.078 123.890 122.820 -0.013 0.000 1.927 3066 A HA -0.314 4.006 4.320 -0.001 0.000 0.220 3066 A C 2.211 179.770 177.584 -0.042 0.000 1.185 3066 A CA 2.400 54.416 52.037 -0.034 0.000 0.639 3066 A CB -0.714 18.268 19.000 -0.030 0.000 0.820 3066 A HN 0.577 nan 8.150 nan 0.000 0.451 3067 K N 0.374 120.758 120.400 -0.028 0.000 2.293 3067 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 3067 K C 1.455 178.036 176.600 -0.032 0.000 1.045 3067 K CA 1.859 58.130 56.287 -0.027 0.000 0.933 3067 K CB -0.823 31.667 32.500 -0.016 0.000 0.736 3067 K HN 0.768 nan 8.250 nan 0.000 0.463 3068 I N -1.644 118.905 120.570 -0.035 0.000 3.875 3068 I HA 0.234 4.403 4.170 -0.001 0.000 0.329 3068 I C 0.017 176.098 176.117 -0.062 0.000 1.295 3068 I CA -0.634 60.642 61.300 -0.040 0.000 1.129 3068 I CB 0.045 38.026 38.000 -0.032 0.000 1.008 3068 I HN -0.061 nan 8.210 nan 0.000 0.413 3069 L N 1.429 122.596 121.223 -0.092 0.000 2.387 3069 L HA 0.568 4.908 4.340 -0.001 0.000 0.266 3069 L C -2.159 174.591 176.870 -0.201 0.000 1.059 3069 L CA -2.042 52.691 54.840 -0.178 0.000 0.801 3069 L CB 0.496 42.414 42.059 -0.235 0.000 1.223 3069 L HN -0.156 nan 8.230 nan 0.000 0.456 3070 P HA 0.005 nan 4.420 nan 0.000 0.265 3070 P C -2.096 175.107 177.300 -0.162 0.000 1.187 3070 P CA -0.696 62.228 63.100 -0.293 0.000 0.766 3070 P CB 0.146 31.327 31.700 -0.865 0.000 0.820 3071 P HA -0.200 nan 4.420 nan 0.000 0.217 3071 P C -0.994 176.303 177.300 -0.006 0.000 1.162 3071 P CA 2.718 65.817 63.100 -0.002 0.000 0.901 3071 P CB -1.622 30.103 31.700 0.043 0.000 0.793 3072 P HA -0.087 nan 4.420 nan 0.000 0.218 3072 P C 1.510 178.789 177.300 -0.034 0.000 1.149 3072 P CA 1.300 64.424 63.100 0.039 0.000 0.817 3072 P CB -0.388 31.399 31.700 0.145 0.000 0.785 3073 V N 1.045 120.881 119.914 -0.130 0.000 2.379 3073 V HA -0.154 3.966 4.120 -0.001 0.000 0.245 3073 V C 2.840 178.855 176.094 -0.133 0.000 1.044 3073 V CA 1.611 63.797 62.300 -0.191 0.000 1.036 3073 V CB -1.072 30.525 31.823 -0.378 0.000 0.664 3073 V HN 0.060 nan 8.190 nan 0.000 0.453 3074 R N 0.554 120.984 120.500 -0.117 0.000 2.127 3074 R HA -0.228 4.112 4.340 -0.001 0.000 0.238 3074 R C 2.323 178.593 176.300 -0.050 0.000 1.134 3074 R CA 1.703 57.756 56.100 -0.078 0.000 0.975 3074 R CB -0.373 29.890 30.300 -0.062 0.000 0.865 3074 R HN 0.478 nan 8.270 nan 0.000 0.447 3075 K N 1.672 122.047 120.400 -0.041 0.000 1.984 3075 K HA -0.093 4.226 4.320 -0.001 0.000 0.209 3075 K C 1.811 178.397 176.600 -0.025 0.000 1.046 3075 K CA 1.516 57.788 56.287 -0.024 0.000 0.934 3075 K CB -0.405 32.088 32.500 -0.012 0.000 0.717 3075 K HN 0.081 nan 8.250 nan 0.000 0.438 3076 I N 0.604 121.155 120.570 -0.031 0.000 2.142 3076 I HA -0.247 3.923 4.170 -0.001 0.000 0.240 3076 I C 2.390 178.489 176.117 -0.031 0.000 1.078 3076 I CA 1.467 62.750 61.300 -0.028 0.000 1.343 3076 I CB -0.305 37.675 38.000 -0.033 0.000 1.046 3076 I HN 0.155 nan 8.210 nan 0.000 0.405 3077 I N 0.919 121.463 120.570 -0.043 0.000 2.248 3077 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 3077 I C 2.597 178.701 176.117 -0.022 0.000 1.107 3077 I CA 1.690 62.968 61.300 -0.036 0.000 1.373 3077 I CB -0.781 37.190 38.000 -0.048 0.000 1.055 3077 I HN 0.313 nan 8.210 nan 0.000 0.418 3078 G N 0.052 108.838 108.800 -0.023 0.000 2.408 3078 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 3078 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 3078 G C 1.316 176.210 174.900 -0.010 0.000 1.150 3078 G CA 0.757 45.848 45.100 -0.015 0.000 0.776 3078 G HN 0.303 nan 8.290 nan 0.000 0.542 3079 D N 0.567 120.961 120.400 -0.011 0.000 2.144 3079 D HA -0.045 4.594 4.640 -0.001 0.000 0.200 3079 D C 2.631 178.928 176.300 -0.006 0.000 0.978 3079 D CA 0.513 54.508 54.000 -0.007 0.000 0.833 3079 D CB -0.071 40.725 40.800 -0.008 0.000 0.961 3079 D HN 0.300 nan 8.370 nan 0.000 0.470 3080 L N 0.280 121.498 121.223 -0.007 0.000 2.141 3080 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 3080 L C 2.537 179.408 176.870 0.001 0.000 1.094 3080 L CA 0.645 55.483 54.840 -0.003 0.000 0.763 3080 L CB -0.256 41.800 42.059 -0.006 0.000 0.908 3080 L HN -0.039 nan 8.230 nan 0.000 0.437 3081 S N -0.685 115.015 115.700 -0.000 0.000 2.371 3081 S HA -0.102 4.367 4.470 -0.001 0.000 0.219 3081 S C 1.568 176.169 174.600 0.002 0.000 1.040 3081 S CA 0.926 59.128 58.200 0.003 0.000 0.958 3081 S CB 0.041 63.242 63.200 0.002 0.000 0.860 3081 S HN 0.383 nan 8.310 nan 0.000 0.487 3082 D N 0.253 120.653 120.400 -0.001 0.000 2.301 3082 D HA 0.135 4.774 4.640 -0.001 0.000 0.206 3082 D C 2.097 178.397 176.300 -0.000 0.000 0.979 3082 D CA 0.410 54.409 54.000 -0.001 0.000 0.874 3082 D CB 0.130 40.929 40.800 -0.002 0.000 0.968 3082 D HN 0.400 nan 8.370 nan 0.000 0.510 3083 R N 0.492 120.992 120.500 -0.001 0.000 2.072 3083 R HA 0.078 4.418 4.340 -0.001 0.000 0.214 3083 R C 1.898 178.198 176.300 0.000 0.000 1.168 3083 R CA 0.285 56.385 56.100 -0.001 0.000 1.020 3083 R CB 0.076 30.375 30.300 -0.001 0.000 0.914 3083 R HN -0.066 nan 8.270 nan 0.000 0.449 3084 E N 1.200 121.400 120.200 0.001 0.000 2.152 3084 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 3084 E C 0.219 176.821 176.600 0.004 0.000 0.983 3084 E CA 0.534 56.935 56.400 0.002 0.000 0.818 3084 E CB 0.145 29.845 29.700 0.001 0.000 0.758 3084 E HN 0.095 nan 8.360 nan 0.000 0.467 3085 K N -0.733 119.669 120.400 0.004 0.000 3.230 3085 K HA -0.139 4.180 4.320 -0.001 0.000 0.285 3085 K C 1.113 177.719 176.600 0.009 0.000 1.196 3085 K CA 0.952 57.242 56.287 0.006 0.000 0.838 3085 K CB -2.768 29.735 32.500 0.005 0.000 1.262 3085 K HN 0.279 nan 8.250 nan 0.000 0.492 3086 V N -3.421 116.500 119.914 0.011 0.000 3.523 3086 V HA 0.222 4.342 4.120 -0.001 0.000 0.255 3086 V C 0.892 177.001 176.094 0.024 0.000 1.226 3086 V CA -0.056 62.254 62.300 0.015 0.000 1.092 3086 V CB 0.140 31.971 31.823 0.012 0.000 0.817 3086 V HN 0.146 nan 8.190 nan 0.000 0.458 3087 L N 1.676 122.913 121.223 0.022 0.000 2.385 3087 L HA 0.445 4.785 4.340 -0.001 0.000 0.281 3087 L C 0.891 177.786 176.870 0.040 0.000 1.106 3087 L CA 0.474 55.334 54.840 0.034 0.000 0.856 3087 L CB 0.366 42.439 42.059 0.023 0.000 1.186 3087 L HN 0.158 nan 8.230 nan 0.000 0.453 3088 I N 3.524 124.131 120.570 0.062 0.000 2.339 3088 I HA 0.203 4.373 4.170 -0.001 0.000 0.245 3088 I C 1.274 177.418 176.117 0.046 0.000 1.096 3088 I CA 0.907 62.235 61.300 0.048 0.000 1.408 3088 I CB -0.308 37.723 38.000 0.052 0.000 1.092 3088 I HN 0.750 nan 8.210 nan 0.000 0.423 3089 G N -0.142 108.714 108.800 0.094 0.000 2.490 3089 G HA2 0.558 4.518 3.960 -0.001 0.000 0.308 3089 G HA3 0.558 4.518 3.960 -0.001 0.000 0.308 3089 G C -1.934 173.092 174.900 0.210 0.000 1.286 3089 G CA -0.477 44.680 45.100 0.094 0.000 0.825 3089 G HN 0.004 nan 8.290 nan 0.000 0.479 3090 L N -2.495 118.849 121.223 0.202 0.000 2.654 3090 L HA 1.008 5.348 4.340 -0.001 0.000 0.257 3090 L C -1.415 175.603 176.870 0.246 0.000 1.093 3090 L CA -1.182 53.812 54.840 0.255 0.000 0.903 3090 L CB 1.581 43.706 42.059 0.110 0.000 1.520 3090 L HN 0.644 nan 8.230 nan 0.000 0.402 3091 D N -0.554 119.984 120.400 0.230 0.000 2.655 3091 D HA 0.699 5.338 4.640 -0.001 0.000 0.229 3091 D C -2.063 174.324 176.300 0.145 0.000 1.229 3091 D CA -0.151 53.964 54.000 0.192 0.000 0.807 3091 D CB 2.438 43.396 40.800 0.264 0.000 1.514 3091 D HN 0.797 nan 8.370 nan 0.000 0.444 3092 L N 3.186 124.496 121.223 0.145 0.000 2.376 3092 L HA 0.635 4.974 4.340 -0.001 0.000 0.275 3092 L C -1.726 175.266 176.870 0.203 0.000 0.987 3092 L CA -0.279 54.667 54.840 0.176 0.000 0.828 3092 L CB 1.182 43.346 42.059 0.175 0.000 1.249 3092 L HN 0.478 nan 8.230 nan 0.000 0.409 3093 L N 4.632 125.978 121.223 0.206 0.000 2.303 3093 L HA 0.691 5.030 4.340 -0.001 0.000 0.266 3093 L C -1.140 175.873 176.870 0.238 0.000 1.011 3093 L CA -0.974 53.974 54.840 0.180 0.000 0.818 3093 L CB 2.027 44.130 42.059 0.074 0.000 1.326 3093 L HN 0.710 nan 8.230 nan 0.000 0.435 3094 Y N -1.480 118.815 120.300 -0.009 0.000 2.670 3094 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 3094 Y C -1.772 174.029 175.900 -0.166 0.000 1.185 3094 Y CA -1.077 56.924 58.100 -0.165 0.000 1.053 3094 Y CB 1.762 40.069 38.460 -0.255 0.000 1.298 3094 Y HN 0.448 nan 8.280 nan 0.000 0.459 3095 D N -0.005 120.149 120.400 -0.410 0.000 2.615 3095 D HA 0.305 4.944 4.640 -0.001 0.000 0.267 3095 D C -1.690 174.496 176.300 -0.190 0.000 1.236 3095 D CA -0.562 53.185 54.000 -0.421 0.000 0.839 3095 D CB 2.679 43.321 40.800 -0.263 0.000 1.380 3095 D HN 0.787 nan 8.370 nan 0.000 0.433 3096 E N 1.164 121.274 120.200 -0.151 0.000 2.216 3096 E HA 0.279 4.629 4.350 -0.001 0.000 0.279 3096 E C 0.670 177.228 176.600 -0.071 0.000 0.997 3096 E CA -0.637 55.717 56.400 -0.076 0.000 0.817 3096 E CB 1.887 31.545 29.700 -0.071 0.000 1.096 3096 E HN 0.296 nan 8.360 nan 0.000 0.393 3097 I N 1.246 121.789 120.570 -0.045 0.000 2.685 3097 I HA 0.191 4.360 4.170 -0.001 0.000 0.251 3097 I C 0.974 177.087 176.117 -0.005 0.000 1.102 3097 I CA 0.901 62.184 61.300 -0.028 0.000 1.442 3097 I CB -0.310 37.678 38.000 -0.020 0.000 1.194 3097 I HN 0.567 nan 8.210 nan 0.000 0.448 3098 R N 0.000 120.511 120.500 0.019 0.000 2.786 3098 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 3098 R CA 0.000 56.130 56.100 0.050 0.000 0.921 3098 R CB 0.000 30.325 30.300 0.042 0.000 0.687 3098 R HN 0.000 nan 8.270 nan 0.000 0.535