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 3cga_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLEKALDVMV STFHKYSGKE GDKFKLNKSE LKELLTRELP SFLGKRTDEA DATA SEQUENCE AFQKLMSNLD SNRDNEVDFQ EYCVFLSCIA MMCNEFF 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.313 177.300 0.021 0.000 1.155 4 P CA 0.000 63.112 63.100 0.019 0.000 0.800 4 P CB 0.000 31.713 31.700 0.022 0.000 0.726 5 L N 1.708 122.942 121.223 0.018 0.000 2.027 5 L HA -0.048 4.266 4.340 -0.042 0.000 0.206 5 L C 1.941 178.824 176.870 0.022 0.000 1.074 5 L CA 2.010 56.860 54.840 0.018 0.000 0.745 5 L CB -0.268 41.799 42.059 0.014 0.000 0.898 5 L HN 0.435 nan 8.230 nan 0.000 0.433 6 E N -0.639 119.574 120.200 0.021 0.000 2.110 6 E HA -0.289 4.036 4.350 -0.042 0.000 0.193 6 E C 2.139 178.756 176.600 0.030 0.000 0.988 6 E CA 1.250 57.664 56.400 0.023 0.000 0.804 6 E CB -0.068 29.643 29.700 0.018 0.000 0.745 6 E HN 0.426 nan 8.360 nan 0.000 0.458 7 K N 0.774 121.191 120.400 0.029 0.000 2.057 7 K HA -0.140 4.155 4.320 -0.042 0.000 0.207 7 K C 2.062 178.688 176.600 0.044 0.000 1.049 7 K CA 1.188 57.496 56.287 0.035 0.000 0.931 7 K CB -0.087 32.432 32.500 0.031 0.000 0.714 7 K HN 0.069 nan 8.250 nan 0.000 0.440 8 A N 0.797 123.640 122.820 0.039 0.000 1.933 8 A HA -0.122 4.172 4.320 -0.042 0.000 0.218 8 A C 2.035 179.651 177.584 0.053 0.000 1.175 8 A CA 1.331 53.393 52.037 0.042 0.000 0.628 8 A CB -0.549 18.469 19.000 0.029 0.000 0.814 8 A HN 0.303 nan 8.150 nan 0.000 0.444 9 L N -0.727 120.527 121.223 0.052 0.000 2.093 9 L HA -0.159 4.155 4.340 -0.042 0.000 0.208 9 L C 2.316 179.243 176.870 0.096 0.000 1.085 9 L CA 1.572 56.454 54.840 0.071 0.000 0.755 9 L CB -0.612 41.482 42.059 0.059 0.000 0.904 9 L HN 0.468 nan 8.230 nan 0.000 0.435 10 D N 0.158 120.604 120.400 0.077 0.000 2.103 10 D HA -0.202 4.412 4.640 -0.042 0.000 0.190 10 D C 2.055 178.423 176.300 0.114 0.000 0.997 10 D CA 1.787 55.835 54.000 0.080 0.000 0.833 10 D CB 0.048 40.882 40.800 0.057 0.000 0.961 10 D HN 0.027 nan 8.370 nan 0.000 0.447 11 V N 0.625 120.607 119.914 0.115 0.000 2.427 11 V HA -0.240 3.854 4.120 -0.042 0.000 0.248 11 V C 2.492 178.709 176.094 0.205 0.000 1.051 11 V CA 1.819 64.204 62.300 0.141 0.000 1.048 11 V CB -0.719 31.173 31.823 0.116 0.000 0.666 11 V HN 0.391 nan 8.190 nan 0.000 0.456 12 M N 0.301 120.020 119.600 0.198 0.000 2.082 12 M HA -0.212 4.242 4.480 -0.042 0.000 0.258 12 M C 2.126 178.705 176.300 0.466 0.000 1.071 12 M CA 2.415 57.881 55.300 0.277 0.000 1.103 12 M CB -0.320 32.382 32.600 0.169 0.000 1.307 12 M HN 0.174 nan 8.290 nan 0.000 0.409 13 V N 0.764 120.926 119.914 0.413 0.000 2.343 13 V HA -0.240 3.854 4.120 -0.042 0.000 0.247 13 V C 2.665 178.997 176.094 0.396 0.000 1.051 13 V CA 2.073 64.645 62.300 0.454 0.000 1.036 13 V CB -1.104 30.827 31.823 0.180 0.000 0.654 13 V HN 0.812 nan 8.190 nan 0.000 0.451 14 S N -0.671 115.198 115.700 0.281 0.000 2.371 14 S HA -0.198 4.247 4.470 -0.042 0.000 0.224 14 S C 1.972 176.730 174.600 0.263 0.000 1.029 14 S CA 1.616 59.961 58.200 0.241 0.000 0.978 14 S CB -0.859 62.428 63.200 0.146 0.000 0.833 14 S HN 0.520 nan 8.310 nan 0.000 0.466 15 T N 1.939 116.666 114.554 0.289 0.000 2.721 15 T HA -0.137 4.188 4.350 -0.042 0.000 0.268 15 T C 1.219 176.113 174.700 0.324 0.000 1.038 15 T CA 1.794 64.084 62.100 0.316 0.000 1.145 15 T CB -0.680 68.411 68.868 0.372 0.000 0.858 15 T HN 0.514 nan 8.240 nan 0.000 0.459 16 F N 1.110 121.104 119.950 0.073 0.000 2.146 16 F HA -0.121 4.382 4.527 -0.040 0.000 0.298 16 F C 2.448 178.169 175.800 -0.132 0.000 1.096 16 F CA 1.376 59.231 58.000 -0.241 0.000 1.275 16 F CB -0.192 38.505 39.000 -0.506 0.000 1.008 16 F HN 0.257 nan 8.300 nan 0.000 0.480 17 H N 0.117 119.257 119.070 0.118 0.000 2.512 17 H HA -0.019 4.512 4.556 -0.041 0.000 0.279 17 H C 2.186 177.475 175.328 -0.064 0.000 0.999 17 H CA 1.020 57.083 56.048 0.026 0.000 1.283 17 H CB -0.152 29.688 29.762 0.130 0.000 1.421 17 H HN 0.331 nan 8.280 nan 0.000 0.554 18 K N 0.632 121.037 120.400 0.010 0.000 2.211 18 K HA -0.177 4.117 4.320 -0.042 0.000 0.204 18 K C 0.813 177.137 176.600 -0.460 0.000 1.047 18 K CA 1.477 57.630 56.287 -0.223 0.000 0.935 18 K CB 0.098 32.419 32.500 -0.299 0.000 0.728 18 K HN 0.234 nan 8.250 nan 0.000 0.452 19 Y N -0.172 120.060 120.300 -0.113 0.000 2.558 19 Y HA 0.036 4.561 4.550 -0.041 0.000 0.273 19 Y C 2.621 178.375 175.900 -0.242 0.000 1.100 19 Y CA 0.616 58.621 58.100 -0.160 0.000 1.276 19 Y CB 0.179 38.541 38.460 -0.163 0.000 1.196 19 Y HN 0.178 nan 8.280 nan 0.000 0.527 20 S N -0.453 115.074 115.700 -0.288 0.000 2.419 20 S HA -0.061 4.384 4.470 -0.042 0.000 0.233 20 S C 1.826 176.356 174.600 -0.117 0.000 1.016 20 S CA 1.008 58.992 58.200 -0.361 0.000 0.974 20 S CB -0.785 61.960 63.200 -0.759 0.000 0.786 20 S HN 0.342 nan 8.310 nan 0.000 0.492 21 G N 0.459 109.238 108.800 -0.035 0.000 3.639 21 G HA2 0.372 4.307 3.960 -0.042 0.000 0.279 21 G HA3 0.372 4.307 3.960 -0.042 0.000 0.279 21 G C 0.697 175.574 174.900 -0.039 0.000 1.312 21 G CA -0.551 44.543 45.100 -0.010 0.000 1.355 21 G HN 0.472 nan 8.290 nan 0.000 0.595 22 K N -0.266 120.106 120.400 -0.047 0.000 2.286 22 K HA 0.188 4.483 4.320 -0.042 0.000 0.203 22 K C 0.279 176.854 176.600 -0.042 0.000 1.078 22 K CA 0.626 56.890 56.287 -0.039 0.000 0.957 22 K CB 0.583 33.068 32.500 -0.025 0.000 1.018 22 K HN 0.324 nan 8.250 nan 0.000 0.484 23 E N -0.547 119.624 120.200 -0.047 0.000 2.292 23 E HA 0.370 4.694 4.350 -0.042 0.000 0.272 23 E C -0.248 176.322 176.600 -0.050 0.000 0.881 23 E CA -0.461 55.912 56.400 -0.045 0.000 0.754 23 E CB 2.085 31.761 29.700 -0.040 0.000 1.201 23 E HN 0.256 nan 8.360 nan 0.000 0.425 24 G N 3.413 112.184 108.800 -0.048 0.000 2.634 24 G HA2 -0.344 3.591 3.960 -0.042 0.000 0.309 24 G HA3 -0.344 3.591 3.960 -0.042 0.000 0.309 24 G C -0.015 174.845 174.900 -0.066 0.000 1.265 24 G CA 0.343 45.413 45.100 -0.049 0.000 0.998 24 G HN 0.700 nan 8.290 nan 0.000 0.551 25 D N 1.739 122.108 120.400 -0.053 0.000 2.583 25 D HA 0.080 4.694 4.640 -0.042 0.000 0.232 25 D C 1.761 178.006 176.300 -0.092 0.000 1.128 25 D CA 0.853 54.814 54.000 -0.066 0.000 0.859 25 D CB 0.496 41.292 40.800 -0.006 0.000 1.169 25 D HN 0.624 nan 8.370 nan 0.000 0.481 26 K N 2.824 123.093 120.400 -0.218 0.000 2.393 26 K HA 0.025 4.320 4.320 -0.042 0.000 0.193 26 K C 0.567 177.196 176.600 0.048 0.000 1.026 26 K CA 0.196 56.358 56.287 -0.208 0.000 1.064 26 K CB 0.407 32.684 32.500 -0.371 0.000 0.833 26 K HN 0.179 nan 8.250 nan 0.000 0.521 27 F N 2.083 122.113 119.950 0.132 0.000 2.708 27 F HA 0.452 4.954 4.527 -0.042 0.000 0.300 27 F C -0.232 175.719 175.800 0.253 0.000 1.118 27 F CA -0.821 57.331 58.000 0.254 0.000 1.307 27 F CB 0.175 39.341 39.000 0.278 0.000 0.986 27 F HN -0.158 nan 8.300 nan 0.000 0.522 28 K N 0.287 120.831 120.400 0.240 0.000 2.477 28 K HA 0.633 4.927 4.320 -0.042 0.000 0.255 28 K C -1.247 175.344 176.600 -0.015 0.000 0.952 28 K CA -0.770 55.627 56.287 0.183 0.000 0.826 28 K CB 3.024 35.606 32.500 0.137 0.000 1.331 28 K HN -0.068 nan 8.250 nan 0.000 0.437 29 L N 3.198 124.416 121.223 -0.008 0.000 2.282 29 L HA 0.341 4.656 4.340 -0.042 0.000 0.288 29 L C -0.099 176.748 176.870 -0.038 0.000 1.033 29 L CA -0.815 53.965 54.840 -0.099 0.000 0.807 29 L CB 0.995 42.990 42.059 -0.107 0.000 1.209 29 L HN 0.669 nan 8.230 nan 0.000 0.423 30 N N 2.324 120.991 118.700 -0.055 0.000 2.482 30 N HA 0.146 4.861 4.740 -0.042 0.000 0.279 30 N C 0.536 176.009 175.510 -0.062 0.000 1.182 30 N CA -0.880 52.145 53.050 -0.043 0.000 0.969 30 N CB 0.882 39.345 38.487 -0.040 0.000 1.201 30 N HN 0.479 nan 8.380 nan 0.000 0.523 31 K N -0.073 120.292 120.400 -0.057 0.000 2.189 31 K HA -0.251 4.044 4.320 -0.042 0.000 0.207 31 K C 1.426 177.939 176.600 -0.145 0.000 1.046 31 K CA 1.839 58.078 56.287 -0.081 0.000 0.928 31 K CB -0.196 32.265 32.500 -0.065 0.000 0.720 31 K HN 0.557 nan 8.250 nan 0.000 0.458 32 S N -0.141 115.484 115.700 -0.125 0.000 2.406 32 S HA -0.050 4.395 4.470 -0.042 0.000 0.224 32 S C 1.432 175.947 174.600 -0.142 0.000 1.030 32 S CA 0.887 58.996 58.200 -0.151 0.000 0.958 32 S CB -0.046 63.092 63.200 -0.104 0.000 0.811 32 S HN 0.419 nan 8.310 nan 0.000 0.489 33 E N 0.897 121.035 120.200 -0.102 0.000 2.106 33 E HA -0.074 4.251 4.350 -0.042 0.000 0.192 33 E C 1.972 178.484 176.600 -0.147 0.000 0.984 33 E CA 1.036 57.390 56.400 -0.077 0.000 0.806 33 E CB -0.270 29.396 29.700 -0.056 0.000 0.750 33 E HN 0.365 nan 8.360 nan 0.000 0.458 34 L N 1.818 122.956 121.223 -0.142 0.000 2.081 34 L HA -0.222 4.093 4.340 -0.042 0.000 0.212 34 L C 1.941 178.713 176.870 -0.164 0.000 1.080 34 L CA 1.875 56.638 54.840 -0.128 0.000 0.754 34 L CB -0.237 41.780 42.059 -0.070 0.000 0.893 34 L HN -0.057 nan 8.230 nan 0.000 0.433 35 K N -0.307 119.934 120.400 -0.265 0.000 2.009 35 K HA -0.224 4.070 4.320 -0.042 0.000 0.210 35 K C 2.009 178.459 176.600 -0.251 0.000 1.049 35 K CA 2.269 58.289 56.287 -0.445 0.000 0.929 35 K CB -0.102 32.029 32.500 -0.615 0.000 0.714 35 K HN 0.524 nan 8.250 nan 0.000 0.440 36 E N 0.773 120.829 120.200 -0.239 0.000 2.107 36 E HA -0.152 4.173 4.350 -0.042 0.000 0.191 36 E C 2.012 178.313 176.600 -0.499 0.000 0.982 36 E CA 0.548 56.818 56.400 -0.216 0.000 0.809 36 E CB -0.042 29.622 29.700 -0.059 0.000 0.756 36 E HN 0.200 nan 8.360 nan 0.000 0.459 37 L N 0.668 121.408 121.223 -0.805 0.000 1.955 37 L HA -0.236 4.079 4.340 -0.042 0.000 0.213 37 L C 2.066 178.766 176.870 -0.283 0.000 1.072 37 L CA 1.324 55.608 54.840 -0.926 0.000 0.755 37 L CB -0.240 41.489 42.059 -0.550 0.000 0.888 37 L HN 0.138 nan 8.230 nan 0.000 0.432 38 L N -0.202 120.974 121.223 -0.079 0.000 2.081 38 L HA -0.223 4.091 4.340 -0.042 0.000 0.212 38 L C 2.535 179.479 176.870 0.122 0.000 1.080 38 L CA 2.195 57.099 54.840 0.106 0.000 0.754 38 L CB -1.532 40.664 42.059 0.228 0.000 0.893 38 L HN 0.397 nan 8.230 nan 0.000 0.433 39 T N -1.108 113.495 114.554 0.081 0.000 2.937 39 T HA -0.044 4.281 4.350 -0.042 0.000 0.260 39 T C 1.836 176.582 174.700 0.078 0.000 1.051 39 T CA 0.840 63.007 62.100 0.111 0.000 1.141 39 T CB 0.111 69.041 68.868 0.105 0.000 0.879 39 T HN 0.354 nan 8.240 nan 0.000 0.459 40 R N 0.469 120.990 120.500 0.036 0.000 2.280 40 R HA 0.225 4.540 4.340 -0.042 0.000 0.195 40 R C 1.786 178.150 176.300 0.107 0.000 0.935 40 R CA 0.436 56.585 56.100 0.082 0.000 1.033 40 R CB 0.265 30.638 30.300 0.122 0.000 0.964 40 R HN 0.209 nan 8.270 nan 0.000 0.489 41 E N 0.700 120.953 120.200 0.089 0.000 2.175 41 E HA 0.149 4.474 4.350 -0.042 0.000 0.195 41 E C 1.020 177.708 176.600 0.148 0.000 0.934 41 E CA 0.700 57.177 56.400 0.128 0.000 0.870 41 E CB 0.494 30.267 29.700 0.122 0.000 0.838 41 E HN 0.173 nan 8.360 nan 0.000 0.474 42 L N 2.688 124.009 121.223 0.164 0.000 3.094 42 L HA 0.206 4.521 4.340 -0.042 0.000 0.254 42 L C -1.594 175.466 176.870 0.318 0.000 1.298 42 L CA -0.917 54.078 54.840 0.258 0.000 1.050 42 L CB 0.381 42.542 42.059 0.171 0.000 1.420 42 L HN -0.057 nan 8.230 nan 0.000 0.548 43 P HA -0.172 nan 4.420 nan 0.000 0.217 43 P C 1.194 178.556 177.300 0.102 0.000 1.148 43 P CA 1.328 64.512 63.100 0.140 0.000 0.828 43 P CB 0.174 31.934 31.700 0.099 0.000 0.783 44 S N -1.794 113.951 115.700 0.076 0.000 2.607 44 S HA 0.089 4.533 4.470 -0.042 0.000 0.224 44 S C 1.181 175.575 174.600 -0.343 0.000 0.969 44 S CA 0.353 58.461 58.200 -0.154 0.000 0.927 44 S CB -0.872 62.163 63.200 -0.275 0.000 0.772 44 S HN 0.138 nan 8.310 nan 0.000 0.533 45 F N 0.167 120.129 119.950 0.020 0.000 2.704 45 F HA 0.402 4.904 4.527 -0.041 0.000 0.304 45 F C 1.260 177.064 175.800 0.006 0.000 1.094 45 F CA 0.031 58.041 58.000 0.017 0.000 1.275 45 F CB 0.342 39.366 39.000 0.040 0.000 1.073 45 F HN 0.150 nan 8.300 nan 0.000 0.586 46 L N 0.068 121.367 121.223 0.127 0.000 2.965 46 L HA 0.332 4.647 4.340 -0.042 0.000 0.254 46 L C 1.707 178.564 176.870 -0.022 0.000 1.220 46 L CA 0.334 55.191 54.840 0.029 0.000 1.023 46 L CB -0.903 41.170 42.059 0.023 0.000 1.355 46 L HN 0.319 nan 8.230 nan 0.000 0.545 47 G N 1.686 110.474 108.800 -0.021 0.000 2.787 47 G HA2 -0.417 3.518 3.960 -0.042 0.000 0.374 47 G HA3 -0.417 3.518 3.960 -0.042 0.000 0.374 47 G C 1.213 176.097 174.900 -0.027 0.000 1.003 47 G CA 1.218 46.299 45.100 -0.032 0.000 0.833 47 G HN 0.398 nan 8.290 nan 0.000 0.824 48 K N -0.124 120.253 120.400 -0.038 0.000 2.558 48 K HA 0.110 4.405 4.320 -0.042 0.000 0.215 48 K C 0.585 177.156 176.600 -0.049 0.000 1.298 48 K CA -0.135 56.135 56.287 -0.029 0.000 1.008 48 K CB 0.914 33.405 32.500 -0.016 0.000 1.073 48 K HN 0.437 nan 8.250 nan 0.000 0.606 49 R N 1.892 122.345 120.500 -0.079 0.000 3.206 49 R HA 0.032 4.347 4.340 -0.042 0.000 0.209 49 R C 0.120 176.302 176.300 -0.198 0.000 1.632 49 R CA 0.402 56.439 56.100 -0.106 0.000 1.234 49 R CB -0.684 29.552 30.300 -0.107 0.000 1.270 49 R HN 0.014 nan 8.270 nan 0.000 0.665 50 T N -3.194 111.282 114.554 -0.130 0.000 3.132 50 T HA 0.001 4.325 4.350 -0.042 0.000 0.274 50 T C 0.547 175.327 174.700 0.134 0.000 1.011 50 T CA -0.695 61.311 62.100 -0.157 0.000 0.899 50 T CB -0.017 68.900 68.868 0.081 0.000 1.089 50 T HN 0.414 nan 8.240 nan 0.000 0.543 51 D N 2.107 122.546 120.400 0.064 0.000 2.058 51 D HA -0.004 4.611 4.640 -0.042 0.000 0.258 51 D C 0.101 176.517 176.300 0.192 0.000 1.192 51 D CA -0.123 53.944 54.000 0.112 0.000 0.967 51 D CB 0.384 41.212 40.800 0.046 0.000 1.217 51 D HN 0.196 nan 8.370 nan 0.000 0.515 52 E N -1.206 119.066 120.200 0.121 0.000 2.376 52 E HA 0.506 4.831 4.350 -0.042 0.000 0.236 52 E C -0.663 175.980 176.600 0.071 0.000 0.962 52 E CA -0.375 56.100 56.400 0.125 0.000 0.768 52 E CB 0.146 29.894 29.700 0.081 0.000 1.236 52 E HN 0.507 nan 8.360 nan 0.000 0.431 53 A N 2.560 125.417 122.820 0.061 0.000 2.312 53 A HA 0.206 4.500 4.320 -0.042 0.000 0.189 53 A C 1.417 178.994 177.584 -0.011 0.000 2.525 53 A CA 0.473 52.522 52.037 0.020 0.000 1.466 53 A CB -0.879 18.126 19.000 0.008 0.000 1.089 53 A HN 0.495 nan 8.150 nan 0.000 0.415 54 A N -1.144 121.650 122.820 -0.043 0.000 2.081 54 A HA 0.493 4.788 4.320 -0.042 0.000 0.214 54 A C 1.509 178.961 177.584 -0.220 0.000 1.158 54 A CA 1.262 53.214 52.037 -0.142 0.000 0.724 54 A CB -0.493 18.388 19.000 -0.198 0.000 0.826 54 A HN 0.566 nan 8.150 nan 0.000 0.463 55 F N -1.150 118.783 119.950 -0.029 0.000 2.656 55 F HA 0.039 4.541 4.527 -0.042 0.000 0.291 55 F C 2.439 178.212 175.800 -0.045 0.000 1.122 55 F CA 0.883 58.859 58.000 -0.040 0.000 1.427 55 F CB 0.424 39.404 39.000 -0.034 0.000 1.125 55 F HN 0.305 nan 8.300 nan 0.000 0.583 56 Q N 1.132 121.010 119.800 0.131 0.000 2.061 56 Q HA -0.117 4.197 4.340 -0.042 0.000 0.195 56 Q C 2.041 178.056 176.000 0.025 0.000 0.967 56 Q CA 1.555 57.397 55.803 0.065 0.000 0.829 56 Q CB -0.149 28.614 28.738 0.042 0.000 0.900 56 Q HN -0.005 nan 8.270 nan 0.000 0.450 57 K N 0.164 120.566 120.400 0.003 0.000 2.031 57 K HA -0.241 4.053 4.320 -0.042 0.000 0.228 57 K C 1.791 178.369 176.600 -0.037 0.000 1.050 57 K CA 2.059 58.332 56.287 -0.023 0.000 0.980 57 K CB -1.097 31.378 32.500 -0.042 0.000 0.738 57 K HN 0.323 nan 8.250 nan 0.000 0.451 58 L N 0.197 121.387 121.223 -0.055 0.000 1.976 58 L HA -0.237 4.078 4.340 -0.042 0.000 0.223 58 L C 2.422 179.238 176.870 -0.090 0.000 1.081 58 L CA 2.500 57.281 54.840 -0.099 0.000 0.784 58 L CB -1.225 40.774 42.059 -0.101 0.000 0.896 58 L HN 0.541 nan 8.230 nan 0.000 0.438 59 M N -0.395 119.187 119.600 -0.029 0.000 2.088 59 M HA -0.224 4.231 4.480 -0.042 0.000 0.256 59 M C 2.455 178.738 176.300 -0.029 0.000 1.071 59 M CA 2.383 57.668 55.300 -0.025 0.000 1.097 59 M CB -0.815 31.788 32.600 0.006 0.000 1.315 59 M HN 0.418 nan 8.290 nan 0.000 0.406 60 S N 0.484 116.173 115.700 -0.019 0.000 2.365 60 S HA -0.178 4.266 4.470 -0.042 0.000 0.225 60 S C 1.789 176.372 174.600 -0.028 0.000 1.039 60 S CA 1.579 59.768 58.200 -0.018 0.000 1.033 60 S CB -1.131 62.061 63.200 -0.013 0.000 0.887 60 S HN 0.533 nan 8.310 nan 0.000 0.447 61 N N 2.040 120.713 118.700 -0.045 0.000 2.007 61 N HA -0.015 4.699 4.740 -0.042 0.000 0.197 61 N C 1.751 177.225 175.510 -0.060 0.000 1.050 61 N CA 1.258 54.276 53.050 -0.053 0.000 0.856 61 N CB -0.859 37.583 38.487 -0.074 0.000 1.050 61 N HN 0.264 nan 8.380 nan 0.000 0.423 62 L N 0.349 121.508 121.223 -0.107 0.000 2.042 62 L HA -0.150 4.164 4.340 -0.042 0.000 0.210 62 L C 0.381 177.233 176.870 -0.031 0.000 1.076 62 L CA 1.186 55.961 54.840 -0.108 0.000 0.749 62 L CB -0.848 41.107 42.059 -0.174 0.000 0.893 62 L HN 0.206 nan 8.230 nan 0.000 0.432 63 D N -0.513 119.875 120.400 -0.020 0.000 2.563 63 D HA 0.060 4.674 4.640 -0.042 0.000 0.222 63 D C 1.198 177.502 176.300 0.006 0.000 1.145 63 D CA 0.057 54.060 54.000 0.004 0.000 1.001 63 D CB 0.694 41.497 40.800 0.005 0.000 1.049 63 D HN -0.115 nan 8.370 nan 0.000 0.515 64 S N 2.020 117.726 115.700 0.010 0.000 2.442 64 S HA -0.152 4.293 4.470 -0.042 0.000 0.236 64 S C 1.626 176.235 174.600 0.014 0.000 1.007 64 S CA 0.897 59.103 58.200 0.010 0.000 0.965 64 S CB -0.151 63.056 63.200 0.012 0.000 0.773 64 S HN 0.690 nan 8.310 nan 0.000 0.504 65 N N 0.024 118.736 118.700 0.020 0.000 2.254 65 N HA 0.054 4.769 4.740 -0.042 0.000 0.190 65 N C -0.046 175.475 175.510 0.018 0.000 1.107 65 N CA 0.035 53.098 53.050 0.021 0.000 0.869 65 N CB -0.191 38.313 38.487 0.028 0.000 0.983 65 N HN -0.147 nan 8.380 nan 0.000 0.487 66 R N 1.277 121.786 120.500 0.016 0.000 3.267 66 R HA -0.139 4.176 4.340 -0.042 0.000 0.254 66 R C -0.993 175.316 176.300 0.015 0.000 0.993 66 R CA 0.897 57.004 56.100 0.012 0.000 0.670 66 R CB -2.538 27.767 30.300 0.008 0.000 1.125 66 R HN 0.715 nan 8.270 nan 0.000 0.434 67 D N -2.100 118.312 120.400 0.020 0.000 2.388 67 D HA 0.161 4.776 4.640 -0.042 0.000 0.221 67 D C 0.160 176.471 176.300 0.018 0.000 1.133 67 D CA -0.120 53.893 54.000 0.021 0.000 0.831 67 D CB -0.108 40.709 40.800 0.029 0.000 0.962 67 D HN 0.415 nan 8.370 nan 0.000 0.502 68 N N 0.083 118.791 118.700 0.014 0.000 2.735 68 N HA -0.193 4.522 4.740 -0.042 0.000 0.248 68 N C -1.292 174.224 175.510 0.010 0.000 1.083 68 N CA 0.952 54.007 53.050 0.008 0.000 0.703 68 N CB -0.407 38.082 38.487 0.003 0.000 1.005 68 N HN 0.464 nan 8.380 nan 0.000 0.550 69 E N -1.094 119.120 120.200 0.022 0.000 2.363 69 E HA 0.265 4.590 4.350 -0.042 0.000 0.281 69 E C -1.127 175.510 176.600 0.061 0.000 0.953 69 E CA -0.782 55.639 56.400 0.034 0.000 0.778 69 E CB 1.973 31.698 29.700 0.042 0.000 1.220 69 E HN -0.067 nan 8.360 nan 0.000 0.431 70 V N 3.377 123.339 119.914 0.080 0.000 2.334 70 V HA 0.104 4.199 4.120 -0.042 0.000 0.267 70 V C 0.060 176.310 176.094 0.258 0.000 1.040 70 V CA -0.486 61.897 62.300 0.138 0.000 0.866 70 V CB 0.471 32.373 31.823 0.132 0.000 1.019 70 V HN 0.610 nan 8.190 nan 0.000 0.468 71 D N 3.178 123.716 120.400 0.231 0.000 2.423 71 D HA 0.094 4.709 4.640 -0.042 0.000 0.255 71 D C 0.943 177.313 176.300 0.117 0.000 1.174 71 D CA -0.833 53.335 54.000 0.279 0.000 1.008 71 D CB 0.865 41.776 40.800 0.184 0.000 1.101 71 D HN 0.236 nan 8.370 nan 0.000 0.516 72 F N -0.321 119.479 119.950 -0.250 0.000 2.216 72 F HA -0.124 4.385 4.527 -0.030 0.000 0.300 72 F C 2.479 178.152 175.800 -0.212 0.000 1.085 72 F CA 1.864 59.441 58.000 -0.704 0.000 1.326 72 F CB -0.016 38.561 39.000 -0.705 0.000 1.027 72 F HN 0.531 nan 8.300 nan 0.000 0.497 73 Q N 0.194 119.966 119.800 -0.046 0.000 2.123 73 Q HA -0.197 4.118 4.340 -0.042 0.000 0.199 73 Q C 1.885 177.834 176.000 -0.085 0.000 0.966 73 Q CA 1.859 57.623 55.803 -0.064 0.000 0.845 73 Q CB -0.285 28.466 28.738 0.023 0.000 0.907 73 Q HN 0.526 nan 8.270 nan 0.000 0.439 74 E N -0.489 119.700 120.200 -0.019 0.000 2.204 74 E HA -0.192 4.133 4.350 -0.042 0.000 0.194 74 E C 1.542 178.169 176.600 0.044 0.000 0.989 74 E CA 1.022 57.432 56.400 0.017 0.000 0.824 74 E CB -0.125 29.605 29.700 0.050 0.000 0.756 74 E HN 0.499 nan 8.360 nan 0.000 0.477 75 Y N -0.052 120.160 120.300 -0.147 0.000 2.314 75 Y HA -0.170 4.364 4.550 -0.027 0.000 0.293 75 Y C 1.874 177.629 175.900 -0.242 0.000 1.129 75 Y CA 0.904 58.927 58.100 -0.129 0.000 1.201 75 Y CB -0.167 38.171 38.460 -0.203 0.000 0.999 75 Y HN 0.018 nan 8.280 nan 0.000 0.541 76 C N -0.973 118.046 119.300 -0.468 0.000 2.464 76 C HA -0.026 4.408 4.460 -0.042 0.000 0.278 76 C C 2.745 177.568 174.990 -0.279 0.000 1.375 76 C CA 0.718 59.445 59.018 -0.486 0.000 1.761 76 C CB -1.021 26.473 27.740 -0.409 0.000 1.944 76 C HN 0.495 nan 8.230 nan 0.000 0.509 77 V N 0.716 120.535 119.914 -0.158 0.000 2.307 77 V HA -0.204 3.891 4.120 -0.042 0.000 0.245 77 V C 2.149 178.207 176.094 -0.059 0.000 1.045 77 V CA 2.243 64.493 62.300 -0.084 0.000 1.024 77 V CB -0.754 31.053 31.823 -0.027 0.000 0.651 77 V HN 0.529 nan 8.190 nan 0.000 0.449 78 F N 0.548 120.384 119.950 -0.189 0.000 2.069 78 F HA -0.206 4.294 4.527 -0.046 0.000 0.298 78 F C 2.077 177.725 175.800 -0.255 0.000 1.113 78 F CA 1.726 59.614 58.000 -0.187 0.000 1.214 78 F CB -0.593 38.316 39.000 -0.152 0.000 0.978 78 F HN 0.032 nan 8.300 nan 0.000 0.474 79 L N -0.550 120.321 121.223 -0.587 0.000 2.042 79 L HA -0.259 4.056 4.340 -0.042 0.000 0.210 79 L C 2.532 179.123 176.870 -0.466 0.000 1.076 79 L CA 1.672 56.102 54.840 -0.685 0.000 0.749 79 L CB -1.163 40.501 42.059 -0.657 0.000 0.893 79 L HN 0.111 nan 8.230 nan 0.000 0.432 80 S N -1.116 114.391 115.700 -0.320 0.000 2.419 80 S HA -0.194 4.251 4.470 -0.042 0.000 0.235 80 S C 2.054 176.533 174.600 -0.202 0.000 1.019 80 S CA 1.248 59.319 58.200 -0.214 0.000 0.982 80 S CB -0.393 62.719 63.200 -0.147 0.000 0.789 80 S HN 0.460 nan 8.310 nan 0.000 0.490 81 C N 0.823 119.982 119.300 -0.234 0.000 2.450 81 C HA 0.142 4.577 4.460 -0.042 0.000 0.279 81 C C 2.360 177.211 174.990 -0.232 0.000 1.335 81 C CA -0.006 58.905 59.018 -0.178 0.000 1.749 81 C CB -1.208 26.479 27.740 -0.089 0.000 1.963 81 C HN 0.568 nan 8.230 nan 0.000 0.501 82 I N 1.266 121.581 120.570 -0.426 0.000 2.163 82 I HA -0.177 3.967 4.170 -0.042 0.000 0.240 82 I C 2.809 178.799 176.117 -0.211 0.000 1.081 82 I CA 1.631 62.679 61.300 -0.420 0.000 1.353 82 I CB -0.705 36.795 38.000 -0.833 0.000 1.054 82 I HN 0.244 nan 8.210 nan 0.000 0.407 83 A N 0.641 123.328 122.820 -0.222 0.000 1.892 83 A HA -0.284 4.010 4.320 -0.042 0.000 0.218 83 A C 2.383 179.930 177.584 -0.061 0.000 1.188 83 A CA 2.031 54.002 52.037 -0.110 0.000 0.631 83 A CB -0.758 18.172 19.000 -0.116 0.000 0.822 83 A HN 0.372 nan 8.150 nan 0.000 0.447 84 M N -1.696 117.856 119.600 -0.080 0.000 2.149 84 M HA -0.164 4.291 4.480 -0.042 0.000 0.261 84 M C 2.447 178.718 176.300 -0.049 0.000 1.064 84 M CA 1.886 57.152 55.300 -0.056 0.000 1.102 84 M CB -0.266 32.297 32.600 -0.062 0.000 1.369 84 M HN 0.610 nan 8.290 nan 0.000 0.408 85 M N -0.524 119.047 119.600 -0.049 0.000 2.067 85 M HA -0.266 4.188 4.480 -0.042 0.000 0.260 85 M C 2.213 178.519 176.300 0.010 0.000 1.069 85 M CA 1.730 57.010 55.300 -0.034 0.000 1.117 85 M CB -0.237 32.356 32.600 -0.012 0.000 1.334 85 M HN 0.396 nan 8.290 nan 0.000 0.407 86 C N 0.468 119.805 119.300 0.061 0.000 2.403 86 C HA -0.164 4.271 4.460 -0.042 0.000 0.277 86 C C 2.378 177.420 174.990 0.086 0.000 1.248 86 C CA 1.476 60.559 59.018 0.109 0.000 1.762 86 C CB -1.903 25.910 27.740 0.122 0.000 2.014 86 C HN 0.691 nan 8.230 nan 0.000 0.486 87 N N 0.890 119.611 118.700 0.036 0.000 2.109 87 N HA -0.112 4.602 4.740 -0.042 0.000 0.188 87 N C 1.701 177.140 175.510 -0.118 0.000 1.034 87 N CA 1.289 54.357 53.050 0.031 0.000 0.846 87 N CB -0.277 38.226 38.487 0.027 0.000 1.010 87 N HN 0.259 nan 8.380 nan 0.000 0.425 88 E N -0.335 119.759 120.200 -0.177 0.000 2.265 88 E HA -0.052 4.273 4.350 -0.042 0.000 0.196 88 E C -0.409 175.871 176.600 -0.534 0.000 0.996 88 E CA 0.399 56.569 56.400 -0.384 0.000 0.832 88 E CB -0.299 29.280 29.700 -0.203 0.000 0.756 88 E HN 0.415 nan 8.360 nan 0.000 0.491 89 F N 1.464 121.162 119.950 -0.420 0.000 2.377 89 F HA 0.220 4.722 4.527 -0.042 0.000 0.360 89 F C 0.045 175.783 175.800 -0.105 0.000 1.147 89 F CA -0.667 57.170 58.000 -0.272 0.000 1.170 89 F CB -0.054 38.876 39.000 -0.117 0.000 1.339 89 F HN -0.207 nan 8.300 nan 0.000 0.552 90 F N 0.000 119.905 119.950 -0.074 0.000 2.286 90 F HA 0.000 4.509 4.527 -0.030 0.000 0.279 90 F CA 0.000 57.946 58.000 -0.091 0.000 1.383 90 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 90 F HN 0.000 nan 8.300 nan 0.000 0.574