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 2efw_1_G DATA FIRST_RESID 8 DATA SEQUENCE STGFLVKQRA FLKLYMITMT EQERLYGLKL LEVLRSEFKE IGFKPNHTEV DATA SEQUENCE YRSLHELLDD GILKQIKVKX XXXXXXEVVL YQFKDYEAAK LYKKQLKVEL DATA SEQUENCE DRSKKLIEKA LSDNF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.615 174.600 0.024 0.000 1.055 8 S CA 0.000 58.212 58.200 0.021 0.000 1.107 8 S CB 0.000 63.210 63.200 0.017 0.000 0.593 9 T N 0.761 115.334 114.554 0.033 0.000 3.088 9 T HA 0.403 4.752 4.350 -0.000 0.000 0.259 9 T C 1.337 176.074 174.700 0.061 0.000 1.122 9 T CA 0.971 63.088 62.100 0.029 0.000 1.095 9 T CB -0.034 68.835 68.868 0.002 0.000 0.930 9 T HN 2.013 nan 8.240 nan 0.000 0.508 10 G N 0.463 109.316 108.800 0.089 0.000 2.226 10 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.176 10 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.176 10 G C -0.329 174.674 174.900 0.171 0.000 1.042 10 G CA -0.179 44.978 45.100 0.094 0.000 0.732 10 G HN 0.447 nan 8.290 nan 0.000 0.494 11 F N 0.019 119.961 119.950 -0.013 0.000 2.433 11 F HA 0.809 5.336 4.527 -0.000 0.000 0.288 11 F C 1.350 177.142 175.800 -0.015 0.000 0.996 11 F CA -1.248 56.743 58.000 -0.014 0.000 1.104 11 F CB 0.105 39.095 39.000 -0.017 0.000 1.946 11 F HN 0.086 nan 8.300 nan 0.000 0.583 12 L N 1.453 122.376 121.223 -0.499 0.000 2.483 12 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 12 L C 0.072 176.881 176.870 -0.101 0.000 1.220 12 L CA -0.350 54.265 54.840 -0.376 0.000 0.833 12 L CB 0.106 41.901 42.059 -0.441 0.000 1.102 12 L HN 0.282 nan 8.230 nan 0.000 0.490 13 V N 3.207 123.075 119.914 -0.076 0.000 2.788 13 V HA 0.009 4.129 4.120 -0.000 0.000 0.307 13 V C 0.350 176.449 176.094 0.009 0.000 1.069 13 V CA -0.257 62.043 62.300 0.001 0.000 1.173 13 V CB 0.648 32.509 31.823 0.064 0.000 0.925 13 V HN 0.547 nan 8.190 nan 0.000 0.492 14 K N 5.145 125.571 120.400 0.043 0.000 2.205 14 K HA 0.182 4.502 4.320 -0.000 0.000 0.279 14 K C 0.729 177.371 176.600 0.069 0.000 1.027 14 K CA 0.138 56.450 56.287 0.041 0.000 0.932 14 K CB 1.338 33.869 32.500 0.051 0.000 1.032 14 K HN 0.917 nan 8.250 nan 0.000 0.466 15 Q N 3.158 122.961 119.800 0.005 0.000 1.928 15 Q HA -0.352 3.988 4.340 -0.000 0.000 0.223 15 Q C 1.841 177.939 176.000 0.162 0.000 1.042 15 Q CA 2.630 58.438 55.803 0.009 0.000 0.892 15 Q CB -0.107 28.616 28.738 -0.026 0.000 1.001 15 Q HN 0.585 nan 8.270 nan 0.000 0.419 16 R N -0.568 120.016 120.500 0.139 0.000 2.234 16 R HA -0.359 3.981 4.340 -0.000 0.000 0.241 16 R C 2.175 178.612 176.300 0.229 0.000 1.115 16 R CA 2.390 58.589 56.100 0.164 0.000 0.913 16 R CB -0.894 29.485 30.300 0.133 0.000 0.911 16 R HN 0.503 nan 8.270 nan 0.000 0.430 17 A N 0.128 123.095 122.820 0.246 0.000 1.881 17 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 17 A C 2.097 179.901 177.584 0.365 0.000 1.215 17 A CA 2.046 54.294 52.037 0.350 0.000 0.648 17 A CB -1.175 17.953 19.000 0.213 0.000 0.832 17 A HN 0.615 nan 8.150 nan 0.000 0.455 18 F N 0.562 120.597 119.950 0.141 0.000 2.043 18 F HA -0.247 4.280 4.527 0.000 0.000 0.297 18 F C 2.039 177.939 175.800 0.167 0.000 1.118 18 F CA 2.340 60.414 58.000 0.124 0.000 1.202 18 F CB -0.345 38.644 39.000 -0.018 0.000 0.965 18 F HN 0.202 nan 8.300 nan 0.000 0.482 19 L N -0.028 121.412 121.223 0.362 0.000 2.005 19 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 19 L C 2.405 179.350 176.870 0.125 0.000 1.072 19 L CA 1.653 56.636 54.840 0.239 0.000 0.744 19 L CB -1.060 41.143 42.059 0.240 0.000 0.895 19 L HN -0.004 nan 8.230 nan 0.000 0.433 20 K N 0.055 120.510 120.400 0.092 0.000 2.189 20 K HA -0.266 4.053 4.320 -0.000 0.000 0.207 20 K C 2.028 178.541 176.600 -0.145 0.000 1.046 20 K CA 1.679 57.927 56.287 -0.064 0.000 0.928 20 K CB -0.408 32.024 32.500 -0.112 0.000 0.720 20 K HN 0.120 nan 8.250 nan 0.000 0.458 21 L N 0.146 121.371 121.223 0.004 0.000 1.948 21 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 21 L C 1.883 178.796 176.870 0.071 0.000 1.074 21 L CA 1.765 56.629 54.840 0.040 0.000 0.753 21 L CB -0.770 41.371 42.059 0.137 0.000 0.888 21 L HN 0.093 nan 8.230 nan 0.000 0.432 22 Y N -0.112 120.125 120.300 -0.106 0.000 1.956 22 Y HA -0.393 4.157 4.550 -0.000 0.000 0.258 22 Y C 2.716 178.567 175.900 -0.083 0.000 1.152 22 Y CA 2.357 60.406 58.100 -0.084 0.000 1.093 22 Y CB -1.089 37.341 38.460 -0.049 0.000 0.945 22 Y HN 0.198 nan 8.280 nan 0.000 0.488 23 M N -0.629 119.021 119.600 0.085 0.000 2.191 23 M HA -0.373 4.107 4.480 -0.000 0.000 0.246 23 M C 1.990 178.258 176.300 -0.053 0.000 1.085 23 M CA 2.025 57.296 55.300 -0.047 0.000 1.063 23 M CB -0.855 31.678 32.600 -0.112 0.000 1.336 23 M HN 0.312 nan 8.290 nan 0.000 0.398 24 I N -1.259 119.311 120.570 0.000 0.000 2.233 24 I HA -0.227 3.942 4.170 -0.000 0.000 0.243 24 I C 2.309 178.513 176.117 0.145 0.000 1.093 24 I CA 1.485 62.868 61.300 0.138 0.000 1.380 24 I CB -0.869 37.186 38.000 0.092 0.000 1.067 24 I HN 0.320 nan 8.210 nan 0.000 0.413 25 T N 1.192 115.756 114.554 0.017 0.000 2.652 25 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 25 T C 1.965 176.632 174.700 -0.055 0.000 1.039 25 T CA 1.623 63.701 62.100 -0.038 0.000 1.153 25 T CB -0.306 68.445 68.868 -0.195 0.000 0.863 25 T HN 0.207 nan 8.240 nan 0.000 0.428 26 M N 0.810 120.353 119.600 -0.095 0.000 2.088 26 M HA -0.183 4.297 4.480 -0.000 0.000 0.256 26 M C 2.645 178.843 176.300 -0.169 0.000 1.071 26 M CA 1.692 56.906 55.300 -0.143 0.000 1.097 26 M CB -0.932 31.577 32.600 -0.151 0.000 1.315 26 M HN 0.214 nan 8.290 nan 0.000 0.406 27 T N 0.010 114.457 114.554 -0.178 0.000 2.624 27 T HA -0.228 4.121 4.350 -0.000 0.000 0.268 27 T C 1.557 176.101 174.700 -0.259 0.000 1.041 27 T CA 1.947 63.854 62.100 -0.321 0.000 1.159 27 T CB -0.360 68.113 68.868 -0.659 0.000 0.863 27 T HN 0.473 nan 8.240 nan 0.000 0.434 28 E N 0.538 120.715 120.200 -0.039 0.000 2.204 28 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 28 E C 2.306 178.889 176.600 -0.028 0.000 0.990 28 E CA 0.783 57.219 56.400 0.060 0.000 0.821 28 E CB -0.058 29.776 29.700 0.223 0.000 0.750 28 E HN 0.566 nan 8.360 nan 0.000 0.477 29 Q N -0.000 119.761 119.800 -0.065 0.000 2.472 29 Q HA -0.076 4.264 4.340 -0.000 0.000 0.208 29 Q C 0.142 176.080 176.000 -0.104 0.000 0.958 29 Q CA 0.299 56.053 55.803 -0.081 0.000 0.932 29 Q CB 0.270 28.949 28.738 -0.097 0.000 1.007 29 Q HN 0.241 nan 8.270 nan 0.000 0.508 30 E N -1.127 118.992 120.200 -0.135 0.000 3.562 30 E HA -0.338 4.011 4.350 -0.000 0.000 0.298 30 E C 0.973 177.458 176.600 -0.190 0.000 0.830 30 E CA 0.517 56.830 56.400 -0.145 0.000 1.013 30 E CB -0.586 29.059 29.700 -0.092 0.000 1.510 30 E HN 0.387 nan 8.360 nan 0.000 0.463 31 R N 0.127 120.485 120.500 -0.236 0.000 2.096 31 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 31 R C 1.440 177.238 176.300 -0.838 0.000 1.127 31 R CA 0.778 56.653 56.100 -0.376 0.000 0.968 31 R CB -0.221 29.921 30.300 -0.262 0.000 0.861 31 R HN 0.103 nan 8.270 nan 0.000 0.440 32 L N 0.648 121.531 121.223 -0.566 0.000 2.479 32 L HA -0.045 4.295 4.340 -0.000 0.000 0.270 32 L C -0.217 176.369 176.870 -0.475 0.000 1.236 32 L CA 0.616 55.129 54.840 -0.545 0.000 0.823 32 L CB 0.263 42.181 42.059 -0.234 0.000 1.098 32 L HN 0.109 nan 8.230 nan 0.000 0.500 33 Y N 0.180 120.546 120.300 0.109 0.000 2.801 33 Y HA 0.599 5.149 4.550 -0.001 0.000 0.307 33 Y C 0.321 176.306 175.900 0.142 0.000 1.627 33 Y CA -1.172 56.985 58.100 0.095 0.000 1.089 33 Y CB -0.814 37.658 38.460 0.020 0.000 3.076 33 Y HN 0.617 nan 8.280 nan 0.000 0.342 34 G N 1.085 110.049 108.800 0.273 0.000 2.468 34 G HA2 0.369 4.329 3.960 -0.000 0.000 0.264 34 G HA3 0.369 4.329 3.960 -0.000 0.000 0.264 34 G C -0.362 174.620 174.900 0.137 0.000 1.460 34 G CA -0.778 44.380 45.100 0.096 0.000 1.060 34 G HN 0.628 nan 8.290 nan 0.000 0.543 35 L N 0.215 121.477 121.223 0.065 0.000 3.160 35 L HA 0.099 4.439 4.340 -0.000 0.000 0.258 35 L C 1.115 178.021 176.870 0.060 0.000 1.463 35 L CA 0.629 55.518 54.840 0.082 0.000 1.153 35 L CB -0.472 41.618 42.059 0.052 0.000 1.417 35 L HN 0.558 nan 8.230 nan 0.000 0.448 36 K N -0.092 120.371 120.400 0.104 0.000 2.600 36 K HA 0.162 4.482 4.320 -0.000 0.000 0.210 36 K C 1.417 178.097 176.600 0.134 0.000 1.650 36 K CA -0.282 56.053 56.287 0.081 0.000 1.024 36 K CB 0.487 32.983 32.500 -0.007 0.000 1.370 36 K HN 0.223 nan 8.250 nan 0.000 0.619 37 L N 1.162 122.485 121.223 0.167 0.000 2.091 37 L HA -0.381 3.959 4.340 -0.000 0.000 0.246 37 L C 2.047 178.970 176.870 0.088 0.000 1.105 37 L CA 1.668 56.581 54.840 0.121 0.000 0.840 37 L CB -1.055 41.045 42.059 0.069 0.000 0.938 37 L HN 0.194 nan 8.230 nan 0.000 0.443 38 L N 0.039 121.313 121.223 0.085 0.000 2.199 38 L HA -0.326 4.014 4.340 -0.000 0.000 0.248 38 L C 1.987 178.886 176.870 0.048 0.000 1.116 38 L CA 2.079 56.964 54.840 0.074 0.000 0.843 38 L CB -0.983 41.139 42.059 0.104 0.000 0.961 38 L HN 0.358 nan 8.230 nan 0.000 0.441 39 E N -0.879 119.348 120.200 0.045 0.000 2.506 39 E HA 0.020 4.370 4.350 -0.000 0.000 0.210 39 E C 0.854 177.473 176.600 0.031 0.000 1.325 39 E CA 0.430 56.846 56.400 0.028 0.000 1.273 39 E CB -0.194 29.518 29.700 0.020 0.000 1.276 39 E HN 0.504 nan 8.360 nan 0.000 0.442 40 V N -1.278 118.656 119.914 0.034 0.000 3.570 40 V HA -0.067 4.052 4.120 -0.000 0.000 0.193 40 V C 2.000 178.072 176.094 -0.036 0.000 1.386 40 V CA -0.168 62.150 62.300 0.030 0.000 1.285 40 V CB -0.332 31.558 31.823 0.113 0.000 1.237 40 V HN 0.190 nan 8.190 nan 0.000 0.553 41 L N 0.470 121.679 121.223 -0.023 0.000 2.054 41 L HA -0.303 4.037 4.340 -0.000 0.000 0.220 41 L C 2.770 179.531 176.870 -0.181 0.000 1.081 41 L CA 2.309 57.097 54.840 -0.086 0.000 0.780 41 L CB -0.458 41.623 42.059 0.036 0.000 0.893 41 L HN 0.337 nan 8.230 nan 0.000 0.438 42 R N -0.899 119.579 120.500 -0.038 0.000 2.177 42 R HA -0.237 4.102 4.340 -0.000 0.000 0.221 42 R C 2.341 178.602 176.300 -0.065 0.000 1.110 42 R CA 1.860 57.955 56.100 -0.007 0.000 0.875 42 R CB -1.081 29.220 30.300 0.001 0.000 0.810 42 R HN 0.244 nan 8.270 nan 0.000 0.437 43 S N 0.406 116.081 115.700 -0.041 0.000 2.455 43 S HA -0.282 4.188 4.470 -0.000 0.000 0.252 43 S C 1.719 176.271 174.600 -0.079 0.000 1.075 43 S CA 2.136 60.315 58.200 -0.035 0.000 1.038 43 S CB -0.236 62.955 63.200 -0.016 0.000 0.835 43 S HN 0.399 nan 8.310 nan 0.000 0.482 44 E N -1.759 118.315 120.200 -0.211 0.000 2.371 44 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 44 E C 0.645 177.020 176.600 -0.375 0.000 1.012 44 E CA 0.566 56.770 56.400 -0.328 0.000 0.860 44 E CB 0.105 29.528 29.700 -0.462 0.000 0.811 44 E HN 0.585 nan 8.360 nan 0.000 0.502 45 F N -0.292 119.688 119.950 0.050 0.000 2.646 45 F HA 0.325 4.852 4.527 -0.000 0.000 0.162 45 F C 1.830 177.657 175.800 0.044 0.000 1.332 45 F CA -0.023 58.017 58.000 0.067 0.000 1.050 45 F CB -0.949 38.075 39.000 0.040 0.000 1.822 45 F HN -0.239 nan 8.300 nan 0.000 0.490 46 K N 0.261 120.820 120.400 0.266 0.000 10.790 46 K HA -0.491 3.829 4.320 -0.000 0.000 0.525 46 K C 1.848 178.523 176.600 0.125 0.000 0.422 46 K CA 2.498 58.867 56.287 0.135 0.000 1.890 46 K CB -1.303 31.244 32.500 0.077 0.000 0.821 46 K HN 0.528 nan 8.250 nan 0.000 1.212 47 E N 0.404 120.673 120.200 0.116 0.000 2.208 47 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 47 E C 1.951 178.616 176.600 0.109 0.000 1.014 47 E CA 2.147 58.605 56.400 0.096 0.000 0.819 47 E CB -0.147 29.605 29.700 0.086 0.000 0.735 47 E HN 0.616 nan 8.360 nan 0.000 0.469 48 I N -1.374 119.293 120.570 0.161 0.000 2.500 48 I HA 0.028 4.197 4.170 -0.000 0.000 0.252 48 I C 1.666 177.849 176.117 0.110 0.000 1.142 48 I CA 0.887 62.275 61.300 0.147 0.000 1.451 48 I CB 0.343 38.469 38.000 0.210 0.000 1.093 48 I HN 0.410 nan 8.210 nan 0.000 0.430 49 G N 0.318 109.196 108.800 0.129 0.000 2.183 49 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.168 49 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.168 49 G C -0.011 174.969 174.900 0.133 0.000 1.008 49 G CA -0.587 44.571 45.100 0.095 0.000 0.677 49 G HN 0.124 nan 8.290 nan 0.000 0.498 50 F N 1.870 121.787 119.950 -0.055 0.000 2.422 50 F HA 0.786 5.313 4.527 -0.000 0.000 0.333 50 F C -0.023 175.743 175.800 -0.057 0.000 1.095 50 F CA -1.868 56.041 58.000 -0.150 0.000 1.038 50 F CB 1.673 40.439 39.000 -0.389 0.000 1.156 50 F HN 0.041 nan 8.300 nan 0.000 0.483 51 K N 7.705 127.847 120.400 -0.430 0.000 2.740 51 K HA 0.422 4.741 4.320 -0.000 0.000 0.246 51 K C -3.097 173.205 176.600 -0.497 0.000 1.021 51 K CA -1.640 54.398 56.287 -0.415 0.000 1.021 51 K CB 1.180 33.607 32.500 -0.121 0.000 1.233 51 K HN 0.344 nan 8.250 nan 0.000 0.497 52 P HA 0.158 nan 4.420 nan 0.000 0.278 52 P C -1.235 175.991 177.300 -0.123 0.000 1.238 52 P CA -0.451 62.437 63.100 -0.355 0.000 0.794 52 P CB 0.573 32.082 31.700 -0.318 0.000 0.955 53 N N -0.491 118.187 118.700 -0.035 0.000 2.509 53 N HA 0.054 4.794 4.740 -0.000 0.000 0.287 53 N C 1.324 176.859 175.510 0.043 0.000 1.121 53 N CA -0.530 52.529 53.050 0.015 0.000 0.977 53 N CB 0.116 38.618 38.487 0.025 0.000 1.167 53 N HN 0.496 nan 8.380 nan 0.000 0.476 54 H N 1.210 120.283 119.070 0.005 0.000 2.337 54 H HA -0.288 4.268 4.556 -0.000 0.000 0.288 54 H C 0.755 176.108 175.328 0.043 0.000 1.117 54 H CA 2.976 59.040 56.048 0.027 0.000 1.205 54 H CB -0.406 29.366 29.762 0.017 0.000 1.353 54 H HN 0.791 nan 8.280 nan 0.000 0.480 55 T N -0.690 113.689 114.554 -0.291 0.000 2.759 55 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 55 T C 1.850 176.463 174.700 -0.144 0.000 1.042 55 T CA 1.362 63.277 62.100 -0.308 0.000 1.140 55 T CB -0.184 68.610 68.868 -0.124 0.000 0.864 55 T HN 0.329 nan 8.240 nan 0.000 0.455 56 E N 0.937 121.102 120.200 -0.058 0.000 2.001 56 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 56 E C 2.589 179.197 176.600 0.013 0.000 1.002 56 E CA 1.134 57.538 56.400 0.005 0.000 0.819 56 E CB -0.689 29.035 29.700 0.040 0.000 0.769 56 E HN 0.390 nan 8.360 nan 0.000 0.454 57 V N 0.949 120.869 119.914 0.010 0.000 2.392 57 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 57 V C 2.183 178.253 176.094 -0.040 0.000 1.059 57 V CA 1.844 64.151 62.300 0.012 0.000 1.051 57 V CB -0.674 31.166 31.823 0.029 0.000 0.658 57 V HN 0.279 nan 8.190 nan 0.000 0.455 58 Y N 0.980 121.150 120.300 -0.216 0.000 2.060 58 Y HA -0.246 4.304 4.550 -0.000 0.000 0.276 58 Y C 2.876 178.618 175.900 -0.264 0.000 1.127 58 Y CA 1.958 59.848 58.100 -0.351 0.000 1.104 58 Y CB -0.220 37.948 38.460 -0.487 0.000 0.983 58 Y HN -0.003 nan 8.280 nan 0.000 0.483 59 R N -0.253 120.320 120.500 0.122 0.000 2.133 59 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 59 R C 2.345 178.694 176.300 0.082 0.000 1.151 59 R CA 1.613 57.791 56.100 0.130 0.000 0.971 59 R CB -0.623 29.729 30.300 0.087 0.000 0.866 59 R HN 0.338 nan 8.270 nan 0.000 0.447 60 S N 1.141 116.865 115.700 0.039 0.000 2.348 60 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 60 S C 1.841 176.439 174.600 -0.004 0.000 1.033 60 S CA 1.158 59.379 58.200 0.036 0.000 1.010 60 S CB -0.237 62.988 63.200 0.042 0.000 0.891 60 S HN 0.196 nan 8.310 nan 0.000 0.442 61 L N 1.470 122.646 121.223 -0.079 0.000 1.993 61 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 61 L C 2.024 178.892 176.870 -0.003 0.000 1.074 61 L CA 1.849 56.615 54.840 -0.123 0.000 0.746 61 L CB -0.816 41.085 42.059 -0.264 0.000 0.896 61 L HN 0.402 nan 8.230 nan 0.000 0.435 62 H N -1.091 117.880 119.070 -0.165 0.000 2.523 62 H HA -0.252 4.303 4.556 -0.000 0.000 0.296 62 H C 1.921 177.249 175.328 0.001 0.000 1.106 62 H CA 1.209 57.211 56.048 -0.076 0.000 1.230 62 H CB 0.212 29.966 29.762 -0.014 0.000 1.359 62 H HN 0.570 nan 8.280 nan 0.000 0.552 63 E N 0.697 120.972 120.200 0.124 0.000 2.112 63 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 63 E C 2.167 178.805 176.600 0.063 0.000 0.979 63 E CA 0.084 56.540 56.400 0.093 0.000 0.814 63 E CB 0.188 29.942 29.700 0.090 0.000 0.762 63 E HN 0.412 nan 8.360 nan 0.000 0.460 64 L N 0.626 121.865 121.223 0.027 0.000 1.994 64 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 64 L C 2.443 179.335 176.870 0.038 0.000 1.071 64 L CA 0.973 55.819 54.840 0.008 0.000 0.745 64 L CB -0.333 41.697 42.059 -0.049 0.000 0.892 64 L HN 0.252 nan 8.230 nan 0.000 0.431 65 L N -0.568 120.680 121.223 0.041 0.000 1.971 65 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 65 L C 2.229 179.126 176.870 0.044 0.000 1.072 65 L CA 1.640 56.511 54.840 0.051 0.000 0.758 65 L CB -0.944 41.139 42.059 0.040 0.000 0.889 65 L HN 0.263 nan 8.230 nan 0.000 0.433 66 D N 0.096 120.520 120.400 0.039 0.000 2.116 66 D HA -0.209 4.430 4.640 -0.000 0.000 0.193 66 D C 1.848 178.179 176.300 0.050 0.000 0.998 66 D CA 1.377 55.401 54.000 0.041 0.000 0.836 66 D CB -0.356 40.474 40.800 0.050 0.000 0.951 66 D HN 0.258 nan 8.370 nan 0.000 0.449 67 D N -1.034 119.402 120.400 0.059 0.000 2.221 67 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 67 D C 1.786 178.125 176.300 0.065 0.000 0.982 67 D CA 1.595 55.635 54.000 0.067 0.000 0.857 67 D CB -0.139 40.708 40.800 0.078 0.000 0.934 67 D HN 0.382 nan 8.370 nan 0.000 0.475 68 G N -0.245 108.593 108.800 0.064 0.000 2.195 68 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 68 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 68 G C 1.162 176.119 174.900 0.095 0.000 0.984 68 G CA 0.351 45.493 45.100 0.070 0.000 0.633 68 G HN 0.388 nan 8.290 nan 0.000 0.525 69 I N 0.597 121.229 120.570 0.103 0.000 2.676 69 I HA 0.229 4.399 4.170 -0.000 0.000 0.259 69 I C 1.162 177.415 176.117 0.228 0.000 1.194 69 I CA 1.007 62.403 61.300 0.159 0.000 1.473 69 I CB 0.016 38.091 38.000 0.125 0.000 1.096 69 I HN 0.168 nan 8.210 nan 0.000 0.443 70 L N 1.615 122.924 121.223 0.143 0.000 2.346 70 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 70 L C -0.527 176.422 176.870 0.132 0.000 1.007 70 L CA -0.853 54.066 54.840 0.132 0.000 0.818 70 L CB 1.651 43.749 42.059 0.065 0.000 1.284 70 L HN 0.010 nan 8.230 nan 0.000 0.424 71 K N 2.517 122.993 120.400 0.127 0.000 2.292 71 K HA 0.390 4.710 4.320 -0.000 0.000 0.257 71 K C -0.892 175.770 176.600 0.103 0.000 0.940 71 K CA -0.786 55.559 56.287 0.098 0.000 0.811 71 K CB 2.635 35.167 32.500 0.053 0.000 1.120 71 K HN 0.542 nan 8.250 nan 0.000 0.428 72 Q N 3.586 123.419 119.800 0.055 0.000 2.314 72 Q HA 0.270 4.610 4.340 -0.000 0.000 0.258 72 Q C -1.078 174.819 176.000 -0.173 0.000 0.954 72 Q CA -0.102 55.580 55.803 -0.201 0.000 0.890 72 Q CB 0.683 29.295 28.738 -0.209 0.000 1.210 72 Q HN 0.699 nan 8.270 nan 0.000 0.410 73 I N 2.696 123.121 120.570 -0.241 0.000 2.865 73 I HA 0.418 4.588 4.170 -0.000 0.000 0.302 73 I C -0.946 175.080 176.117 -0.151 0.000 1.140 73 I CA -0.866 60.347 61.300 -0.146 0.000 1.021 73 I CB 2.627 40.566 38.000 -0.101 0.000 1.233 73 I HN 0.531 nan 8.210 nan 0.000 0.427 74 K N 2.961 123.303 120.400 -0.098 0.000 2.397 74 K HA 0.807 5.126 4.320 -0.000 0.000 0.253 74 K C -1.342 175.224 176.600 -0.057 0.000 0.932 74 K CA -0.442 55.797 56.287 -0.081 0.000 0.795 74 K CB 2.204 34.664 32.500 -0.067 0.000 1.159 74 K HN 0.346 nan 8.250 nan 0.000 0.424 75 V N 1.310 121.193 119.914 -0.051 0.000 3.329 75 V HA 0.380 4.500 4.120 -0.000 0.000 0.308 75 V C -0.070 176.005 176.094 -0.032 0.000 1.375 75 V CA -1.142 61.136 62.300 -0.038 0.000 1.015 75 V CB 1.340 33.142 31.823 -0.035 0.000 1.155 75 V HN 0.629 nan 8.190 nan 0.000 0.479 85 V N -0.324 119.561 119.914 -0.047 0.000 2.834 85 V HA 0.647 4.767 4.120 -0.000 0.000 0.301 85 V C 0.425 176.479 176.094 -0.067 0.000 1.066 85 V CA -0.682 61.586 62.300 -0.054 0.000 1.052 85 V CB 1.431 33.229 31.823 -0.043 0.000 1.021 85 V HN 0.299 nan 8.190 nan 0.000 0.480 86 V N 4.720 124.590 119.914 -0.074 0.000 2.459 86 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 86 V C -0.367 175.653 176.094 -0.123 0.000 1.029 86 V CA -0.345 61.871 62.300 -0.139 0.000 0.874 86 V CB 1.244 32.964 31.823 -0.171 0.000 0.985 86 V HN 0.847 nan 8.190 nan 0.000 0.438 87 L N 6.213 127.314 121.223 -0.203 0.000 2.471 87 L HA 0.560 4.899 4.340 -0.000 0.000 0.263 87 L C -0.966 175.784 176.870 -0.201 0.000 0.985 87 L CA -0.095 54.670 54.840 -0.125 0.000 0.868 87 L CB 1.048 43.068 42.059 -0.065 0.000 1.203 87 L HN 0.539 nan 8.230 nan 0.000 0.429 88 Y N 3.166 123.423 120.300 -0.070 0.000 2.397 88 Y HA 0.518 5.068 4.550 -0.000 0.000 0.335 88 Y C 0.361 176.146 175.900 -0.193 0.000 1.213 88 Y CA 0.199 58.232 58.100 -0.112 0.000 1.391 88 Y CB 0.776 39.164 38.460 -0.121 0.000 1.293 88 Y HN 0.468 nan 8.280 nan 0.000 0.557 89 Q N 2.459 122.237 119.800 -0.036 0.000 2.281 89 Q HA 0.230 4.570 4.340 -0.000 0.000 0.263 89 Q C -1.553 174.396 176.000 -0.084 0.000 0.989 89 Q CA -0.962 54.726 55.803 -0.191 0.000 0.852 89 Q CB 1.745 30.405 28.738 -0.130 0.000 1.337 89 Q HN 0.511 nan 8.270 nan 0.000 0.418 90 F N 2.164 122.136 119.950 0.037 0.000 2.350 90 F HA -0.203 4.323 4.527 -0.001 0.000 0.420 90 F C 1.630 177.472 175.800 0.070 0.000 0.939 90 F CA 0.707 58.751 58.000 0.074 0.000 1.066 90 F CB -0.082 39.004 39.000 0.143 0.000 0.876 90 F HN 0.606 nan 8.300 nan 0.000 0.515 91 K N 1.102 121.640 120.400 0.231 0.000 2.155 91 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 91 K C 0.192 176.886 176.600 0.157 0.000 1.052 91 K CA 1.225 57.603 56.287 0.152 0.000 0.948 91 K CB 0.221 32.786 32.500 0.108 0.000 0.728 91 K HN 0.628 nan 8.250 nan 0.000 0.448 92 D N -0.886 119.625 120.400 0.185 0.000 2.575 92 D HA -0.001 4.638 4.640 -0.000 0.000 0.250 92 D C -0.767 175.619 176.300 0.143 0.000 1.279 92 D CA -0.483 53.602 54.000 0.140 0.000 0.925 92 D CB 0.866 41.715 40.800 0.081 0.000 1.261 92 D HN 0.081 nan 8.370 nan 0.000 0.567 93 Y N 3.993 124.274 120.300 -0.032 0.000 2.353 93 Y HA 0.121 4.671 4.550 -0.000 0.000 0.294 93 Y C 1.927 177.666 175.900 -0.269 0.000 1.135 93 Y CA 1.187 59.118 58.100 -0.281 0.000 1.176 93 Y CB 0.162 38.472 38.460 -0.251 0.000 1.124 93 Y HN 0.399 nan 8.280 nan 0.000 0.537 94 E N 1.155 121.153 120.200 -0.336 0.000 2.114 94 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 94 E C 1.709 178.143 176.600 -0.276 0.000 1.008 94 E CA 1.635 57.818 56.400 -0.363 0.000 0.810 94 E CB -0.504 29.106 29.700 -0.150 0.000 0.739 94 E HN 0.497 nan 8.360 nan 0.000 0.456 95 A N -1.076 121.650 122.820 -0.156 0.000 2.223 95 A HA 0.312 4.632 4.320 -0.000 0.000 0.222 95 A C 1.346 178.868 177.584 -0.103 0.000 1.317 95 A CA 1.069 53.051 52.037 -0.092 0.000 0.985 95 A CB -0.526 18.460 19.000 -0.024 0.000 0.858 95 A HN 0.328 nan 8.150 nan 0.000 0.496 96 A N -0.857 121.816 122.820 -0.244 0.000 1.937 96 A HA 0.242 4.561 4.320 -0.000 0.000 0.198 96 A C 1.667 179.097 177.584 -0.256 0.000 1.635 96 A CA 0.477 52.372 52.037 -0.236 0.000 1.111 96 A CB -0.007 18.767 19.000 -0.376 0.000 1.165 96 A HN 0.308 nan 8.150 nan 0.000 0.460 97 K N 0.055 120.186 120.400 -0.449 0.000 2.218 97 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 97 K C 1.774 178.284 176.600 -0.149 0.000 1.046 97 K CA 1.515 57.616 56.287 -0.311 0.000 0.933 97 K CB -0.318 31.950 32.500 -0.387 0.000 0.728 97 K HN 0.419 nan 8.250 nan 0.000 0.454 98 L N 0.199 121.346 121.223 -0.127 0.000 2.005 98 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 98 L C 2.137 179.007 176.870 0.001 0.000 1.072 98 L CA 1.654 56.458 54.840 -0.061 0.000 0.744 98 L CB -0.779 41.247 42.059 -0.056 0.000 0.895 98 L HN 0.112 nan 8.230 nan 0.000 0.433 99 Y N 0.978 121.228 120.300 -0.083 0.000 2.006 99 Y HA -0.379 4.171 4.550 -0.000 0.000 0.266 99 Y C 2.860 178.735 175.900 -0.043 0.000 1.133 99 Y CA 2.685 60.758 58.100 -0.046 0.000 1.098 99 Y CB -0.686 37.757 38.460 -0.028 0.000 0.969 99 Y HN 0.301 nan 8.280 nan 0.000 0.482 100 K N 0.310 120.904 120.400 0.323 0.000 2.077 100 K HA -0.379 3.941 4.320 -0.000 0.000 0.213 100 K C 2.248 178.882 176.600 0.057 0.000 1.051 100 K CA 2.410 58.801 56.287 0.174 0.000 0.929 100 K CB -0.363 32.175 32.500 0.064 0.000 0.715 100 K HN 0.255 nan 8.250 nan 0.000 0.451 101 K N 0.797 121.202 120.400 0.008 0.000 2.000 101 K HA -0.238 4.082 4.320 -0.000 0.000 0.218 101 K C 2.125 178.703 176.600 -0.037 0.000 1.053 101 K CA 2.419 58.690 56.287 -0.026 0.000 0.946 101 K CB -0.234 32.239 32.500 -0.046 0.000 0.723 101 K HN 0.323 nan 8.250 nan 0.000 0.446 102 Q N -0.437 119.323 119.800 -0.067 0.000 2.234 102 Q HA -0.139 4.200 4.340 -0.000 0.000 0.206 102 Q C 1.881 177.816 176.000 -0.109 0.000 0.980 102 Q CA 1.030 56.767 55.803 -0.110 0.000 0.869 102 Q CB -0.043 28.587 28.738 -0.181 0.000 0.912 102 Q HN 0.303 nan 8.270 nan 0.000 0.436 103 L N 0.346 121.520 121.223 -0.081 0.000 2.209 103 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 103 L C 2.218 179.092 176.870 0.007 0.000 1.094 103 L CA 1.025 55.847 54.840 -0.030 0.000 0.790 103 L CB -0.566 41.544 42.059 0.086 0.000 0.932 103 L HN 0.203 nan 8.230 nan 0.000 0.447 104 K N 0.248 120.651 120.400 0.004 0.000 2.020 104 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 104 K C 1.990 178.588 176.600 -0.003 0.000 1.050 104 K CA 1.467 57.755 56.287 0.003 0.000 0.929 104 K CB -0.183 32.314 32.500 -0.006 0.000 0.714 104 K HN 0.114 nan 8.250 nan 0.000 0.443 105 V N 2.034 121.939 119.914 -0.016 0.000 2.215 105 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 105 V C 2.240 178.324 176.094 -0.017 0.000 1.047 105 V CA 2.089 64.378 62.300 -0.019 0.000 0.999 105 V CB -0.710 31.095 31.823 -0.029 0.000 0.635 105 V HN 0.403 nan 8.190 nan 0.000 0.450 106 E N -0.079 120.106 120.200 -0.024 0.000 2.233 106 E HA -0.287 4.063 4.350 -0.000 0.000 0.210 106 E C 2.142 178.740 176.600 -0.003 0.000 1.046 106 E CA 1.837 58.225 56.400 -0.019 0.000 0.844 106 E CB -0.426 29.260 29.700 -0.023 0.000 0.741 106 E HN 0.546 nan 8.360 nan 0.000 0.465 107 L N 1.017 122.249 121.223 0.014 0.000 1.948 107 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 107 L C 2.285 179.162 176.870 0.011 0.000 1.074 107 L CA 1.464 56.324 54.840 0.033 0.000 0.753 107 L CB -0.613 41.470 42.059 0.040 0.000 0.888 107 L HN 0.080 nan 8.230 nan 0.000 0.432 108 D N -0.353 120.049 120.400 0.003 0.000 2.095 108 D HA -0.215 4.425 4.640 -0.000 0.000 0.192 108 D C 2.118 178.407 176.300 -0.018 0.000 0.990 108 D CA 0.928 54.925 54.000 -0.005 0.000 0.836 108 D CB -0.386 40.411 40.800 -0.006 0.000 0.979 108 D HN 0.129 nan 8.370 nan 0.000 0.447 109 R N 0.619 121.106 120.500 -0.021 0.000 2.259 109 R HA -0.257 4.083 4.340 -0.000 0.000 0.247 109 R C 2.378 178.645 176.300 -0.055 0.000 1.114 109 R CA 2.035 58.116 56.100 -0.031 0.000 0.926 109 R CB -0.957 29.325 30.300 -0.030 0.000 0.937 109 R HN 0.093 nan 8.270 nan 0.000 0.434 110 S N -0.000 115.658 115.700 -0.069 0.000 2.427 110 S HA -0.251 4.219 4.470 -0.000 0.000 0.231 110 S C 1.782 176.331 174.600 -0.086 0.000 1.045 110 S CA 1.992 60.126 58.200 -0.110 0.000 1.154 110 S CB -0.375 62.776 63.200 -0.081 0.000 1.093 110 S HN 0.415 nan 8.310 nan 0.000 0.422 111 K N 0.832 121.206 120.400 -0.044 0.000 2.090 111 K HA -0.313 4.006 4.320 -0.000 0.000 0.218 111 K C 2.002 178.582 176.600 -0.032 0.000 1.055 111 K CA 2.082 58.352 56.287 -0.028 0.000 0.941 111 K CB -0.244 32.252 32.500 -0.007 0.000 0.722 111 K HN 0.244 nan 8.250 nan 0.000 0.458 112 K N 0.475 120.857 120.400 -0.030 0.000 1.977 112 K HA -0.186 4.134 4.320 -0.000 0.000 0.218 112 K C 2.193 178.776 176.600 -0.028 0.000 1.051 112 K CA 2.169 58.443 56.287 -0.022 0.000 0.953 112 K CB -0.459 32.032 32.500 -0.016 0.000 0.727 112 K HN 0.116 nan 8.250 nan 0.000 0.445 113 L N 1.037 122.230 121.223 -0.051 0.000 2.013 113 L HA -0.351 3.989 4.340 -0.000 0.000 0.239 113 L C 2.478 179.322 176.870 -0.043 0.000 1.100 113 L CA 1.699 56.503 54.840 -0.060 0.000 0.826 113 L CB -0.831 41.127 42.059 -0.169 0.000 0.921 113 L HN 0.317 nan 8.230 nan 0.000 0.445 114 I N -0.600 119.922 120.570 -0.079 0.000 2.185 114 I HA -0.369 3.801 4.170 -0.000 0.000 0.246 114 I C 2.575 178.688 176.117 -0.007 0.000 1.088 114 I CA 1.981 63.252 61.300 -0.048 0.000 1.347 114 I CB -0.621 37.335 38.000 -0.074 0.000 1.041 114 I HN 0.474 nan 8.210 nan 0.000 0.415 115 E N 1.389 121.583 120.200 -0.010 0.000 2.130 115 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 115 E C 2.200 178.816 176.600 0.027 0.000 0.998 115 E CA 1.721 58.124 56.400 0.005 0.000 0.806 115 E CB -0.020 29.681 29.700 0.001 0.000 0.738 115 E HN 0.335 nan 8.360 nan 0.000 0.459 116 K N -0.106 120.311 120.400 0.028 0.000 2.026 116 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 116 K C 2.070 178.716 176.600 0.076 0.000 1.048 116 K CA 1.230 57.544 56.287 0.045 0.000 0.929 116 K CB -0.270 32.254 32.500 0.039 0.000 0.713 116 K HN 0.187 nan 8.250 nan 0.000 0.439 117 A N 1.287 124.160 122.820 0.089 0.000 1.884 117 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 117 A C 2.072 179.802 177.584 0.243 0.000 1.197 117 A CA 1.859 53.983 52.037 0.146 0.000 0.637 117 A CB -0.864 18.226 19.000 0.149 0.000 0.827 117 A HN 0.374 nan 8.150 nan 0.000 0.450 118 L N -0.990 120.343 121.223 0.183 0.000 2.465 118 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 118 L C 2.618 179.604 176.870 0.194 0.000 1.145 118 L CA 1.023 55.978 54.840 0.192 0.000 0.834 118 L CB -0.105 41.955 42.059 0.002 0.000 0.944 118 L HN 0.482 nan 8.230 nan 0.000 0.451 119 S N -0.824 114.958 115.700 0.137 0.000 2.517 119 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 119 S C 1.496 176.149 174.600 0.088 0.000 1.060 119 S CA 0.362 58.619 58.200 0.095 0.000 0.937 119 S CB 0.139 63.374 63.200 0.057 0.000 0.840 119 S HN 0.351 nan 8.310 nan 0.000 0.546 120 D N 1.402 121.847 120.400 0.074 0.000 2.234 120 D HA 0.073 4.712 4.640 -0.000 0.000 0.205 120 D C 0.927 177.232 176.300 0.008 0.000 0.962 120 D CA 0.824 54.847 54.000 0.038 0.000 0.855 120 D CB -0.350 40.467 40.800 0.029 0.000 0.951 120 D HN 0.406 nan 8.370 nan 0.000 0.500 121 N N -1.275 117.436 118.700 0.017 0.000 2.220 121 N HA 0.144 4.884 4.740 -0.000 0.000 0.195 121 N C -0.266 175.007 175.510 -0.395 0.000 1.123 121 N CA 0.058 53.005 53.050 -0.172 0.000 0.874 121 N CB 0.608 38.968 38.487 -0.213 0.000 0.995 121 N HN 0.003 nan 8.380 nan 0.000 0.498 122 F N 0.000 119.953 119.950 0.006 0.000 2.286 122 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 122 F CA 0.000 58.003 58.000 0.004 0.000 1.383 122 F CB 0.000 39.002 39.000 0.004 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574