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 3hze_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATYYYILASK KFLTEEEPLE EVFRERQRHY REQGKEIDFW LVPEPAFLEQ DATA SEQUENCE PQFAEQKARC PQPAAAIIST NQQFIQWLKL RLEYVLXGQF TSEEVPNPLA DATA SEQUENCE SLASVLE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.510 177.584 -0.123 0.000 1.274 2 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 2 A CB 0.000 18.916 19.000 -0.139 0.000 0.831 3 T N 1.462 115.838 114.554 -0.295 0.000 2.794 3 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 3 T C -1.279 172.960 174.700 -0.768 0.000 0.987 3 T CA 0.233 62.094 62.100 -0.398 0.000 0.993 3 T CB 0.358 69.004 68.868 -0.370 0.000 0.939 3 T HN 0.366 nan 8.240 nan 0.000 0.449 4 Y N 1.890 121.773 120.300 -0.694 0.000 2.335 4 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 4 Y C -0.410 174.979 175.900 -0.851 0.000 0.977 4 Y CA -1.031 56.636 58.100 -0.722 0.000 1.114 4 Y CB 0.984 38.889 38.460 -0.924 0.000 1.182 4 Y HN 0.582 nan 8.280 nan 0.000 0.463 5 Y N 3.058 123.334 120.300 -0.040 0.000 2.419 5 Y HA 0.546 5.096 4.550 -0.000 0.000 0.328 5 Y C -0.470 175.494 175.900 0.107 0.000 1.162 5 Y CA -1.279 56.797 58.100 -0.041 0.000 1.174 5 Y CB 1.247 39.688 38.460 -0.033 0.000 1.228 5 Y HN 0.555 nan 8.280 nan 0.000 0.473 6 Y N 0.292 120.698 120.300 0.176 0.000 2.656 6 Y HA 0.775 5.325 4.550 -0.000 0.000 0.334 6 Y C -1.540 174.471 175.900 0.186 0.000 1.179 6 Y CA -2.379 55.839 58.100 0.197 0.000 1.050 6 Y CB 0.884 39.466 38.460 0.203 0.000 1.308 6 Y HN 0.534 nan 8.280 nan 0.000 0.456 7 I N 1.129 121.918 120.570 0.365 0.000 2.646 7 I HA 0.851 5.021 4.170 -0.000 0.000 0.299 7 I C -1.785 174.593 176.117 0.436 0.000 1.036 7 I CA -1.270 60.184 61.300 0.255 0.000 1.074 7 I CB 2.222 40.291 38.000 0.115 0.000 1.258 7 I HN 0.692 nan 8.210 nan 0.000 0.430 8 L N 5.011 126.452 121.223 0.363 0.000 2.408 8 L HA 0.999 5.338 4.340 -0.000 0.000 0.268 8 L C -0.786 176.187 176.870 0.173 0.000 0.986 8 L CA -0.102 54.919 54.840 0.303 0.000 0.820 8 L CB 1.710 43.978 42.059 0.348 0.000 1.303 8 L HN 1.074 nan 8.230 nan 0.000 0.411 9 A N 1.863 124.771 122.820 0.147 0.000 2.586 9 A HA 0.708 5.027 4.320 -0.000 0.000 0.290 9 A C -0.864 176.790 177.584 0.117 0.000 1.086 9 A CA -0.089 52.011 52.037 0.105 0.000 0.665 9 A CB 0.996 20.086 19.000 0.150 0.000 1.279 9 A HN 0.996 nan 8.150 nan 0.000 0.423 10 S N 0.537 116.302 115.700 0.108 0.000 2.579 10 S HA 0.205 4.674 4.470 -0.000 0.000 0.275 10 S C 0.724 175.409 174.600 0.141 0.000 1.345 10 S CA 0.096 58.358 58.200 0.102 0.000 1.031 10 S CB 0.678 63.933 63.200 0.092 0.000 0.892 10 S HN 0.644 nan 8.310 nan 0.000 0.529 11 K N 1.634 122.089 120.400 0.090 0.000 2.097 11 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 11 K C 2.065 178.717 176.600 0.086 0.000 1.049 11 K CA 1.435 57.770 56.287 0.080 0.000 0.933 11 K CB -0.340 32.185 32.500 0.042 0.000 0.717 11 K HN 0.745 nan 8.250 nan 0.000 0.442 12 K N 0.590 121.043 120.400 0.088 0.000 2.009 12 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 12 K C 2.114 178.777 176.600 0.105 0.000 1.049 12 K CA 1.517 57.852 56.287 0.079 0.000 0.929 12 K CB -0.274 32.271 32.500 0.075 0.000 0.714 12 K HN 0.045 nan 8.250 nan 0.000 0.440 13 F N 1.480 121.443 119.950 0.021 0.000 2.134 13 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 13 F C 1.672 177.498 175.800 0.042 0.000 1.097 13 F CA 1.362 59.378 58.000 0.028 0.000 1.264 13 F CB -0.074 38.948 39.000 0.038 0.000 1.001 13 F HN -0.012 nan 8.300 nan 0.000 0.479 14 L N -0.037 121.241 121.223 0.091 0.000 2.275 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 14 L C 2.383 179.222 176.870 -0.052 0.000 1.119 14 L CA 1.538 56.379 54.840 0.002 0.000 0.790 14 L CB -0.958 41.195 42.059 0.155 0.000 0.919 14 L HN 0.377 nan 8.230 nan 0.000 0.443 15 T N -4.423 110.110 114.554 -0.035 0.000 3.031 15 T HA 0.014 4.363 4.350 -0.000 0.000 0.254 15 T C 1.481 176.146 174.700 -0.058 0.000 1.060 15 T CA 0.302 62.384 62.100 -0.030 0.000 1.135 15 T CB 0.067 68.933 68.868 -0.004 0.000 0.896 15 T HN 0.355 nan 8.240 nan 0.000 0.472 16 E N 0.730 120.878 120.200 -0.087 0.000 2.389 16 E HA 0.102 4.451 4.350 -0.000 0.000 0.199 16 E C 1.633 178.150 176.600 -0.139 0.000 0.978 16 E CA 0.251 56.600 56.400 -0.085 0.000 0.912 16 E CB 0.310 29.980 29.700 -0.049 0.000 0.907 16 E HN 0.408 nan 8.360 nan 0.000 0.494 17 E N 0.635 120.669 120.200 -0.277 0.000 2.489 17 E HA 0.124 4.474 4.350 -0.000 0.000 0.204 17 E C -0.003 176.397 176.600 -0.333 0.000 1.006 17 E CA 0.459 56.653 56.400 -0.343 0.000 0.936 17 E CB 0.777 30.139 29.700 -0.564 0.000 1.002 17 E HN 0.126 nan 8.360 nan 0.000 0.488 18 E N 0.911 120.938 120.200 -0.289 0.000 2.314 18 E HA 0.250 4.600 4.350 -0.000 0.000 0.272 18 E C -2.441 174.123 176.600 -0.060 0.000 0.884 18 E CA -2.074 54.223 56.400 -0.172 0.000 0.753 18 E CB 2.158 31.741 29.700 -0.194 0.000 1.213 18 E HN -0.173 nan 8.360 nan 0.000 0.432 19 P HA 0.072 nan 4.420 nan 0.000 0.218 19 P C 0.955 178.314 177.300 0.098 0.000 1.793 19 P CA -0.236 62.888 63.100 0.041 0.000 0.941 19 P CB 0.078 31.806 31.700 0.046 0.000 1.919 20 L N 1.050 122.336 121.223 0.106 0.000 2.043 20 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 20 L C 2.072 179.125 176.870 0.304 0.000 1.075 20 L CA 2.125 57.096 54.840 0.217 0.000 0.752 20 L CB -0.930 41.235 42.059 0.178 0.000 0.891 20 L HN 0.216 nan 8.230 nan 0.000 0.432 21 E N -0.469 119.843 120.200 0.186 0.000 2.051 21 E HA -0.305 4.045 4.350 -0.000 0.000 0.192 21 E C 1.963 178.689 176.600 0.209 0.000 0.991 21 E CA 1.507 58.014 56.400 0.178 0.000 0.799 21 E CB 0.084 29.841 29.700 0.095 0.000 0.748 21 E HN 0.392 nan 8.360 nan 0.000 0.449 22 E N 0.043 120.338 120.200 0.159 0.000 2.110 22 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 22 E C 1.971 178.662 176.600 0.152 0.000 0.988 22 E CA 0.965 57.445 56.400 0.133 0.000 0.804 22 E CB -0.169 29.589 29.700 0.097 0.000 0.745 22 E HN 0.143 nan 8.360 nan 0.000 0.458 23 V N 0.156 120.188 119.914 0.196 0.000 2.287 23 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 23 V C 2.055 178.196 176.094 0.079 0.000 1.053 23 V CA 1.993 64.393 62.300 0.166 0.000 1.027 23 V CB -0.600 31.376 31.823 0.255 0.000 0.646 23 V HN 0.245 nan 8.190 nan 0.000 0.447 24 F N 0.243 120.279 119.950 0.142 0.000 2.113 24 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 24 F C 2.628 178.512 175.800 0.140 0.000 1.103 24 F CA 1.674 59.783 58.000 0.181 0.000 1.248 24 F CB -0.418 38.715 39.000 0.221 0.000 0.999 24 F HN -0.041 nan 8.300 nan 0.000 0.475 25 R N -0.210 120.464 120.500 0.291 0.000 2.081 25 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 25 R C 2.237 178.611 176.300 0.124 0.000 1.131 25 R CA 1.394 57.605 56.100 0.185 0.000 0.960 25 R CB -0.503 29.882 30.300 0.141 0.000 0.856 25 R HN 0.211 nan 8.270 nan 0.000 0.436 26 E N 1.270 121.521 120.200 0.085 0.000 2.072 26 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 26 E C 1.944 178.562 176.600 0.031 0.000 0.985 26 E CA 1.191 57.619 56.400 0.048 0.000 0.801 26 E CB 0.025 29.732 29.700 0.012 0.000 0.750 26 E HN 0.192 nan 8.360 nan 0.000 0.452 27 R N 0.129 120.587 120.500 -0.070 0.000 2.075 27 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 27 R C 2.538 178.854 176.300 0.027 0.000 1.126 27 R CA 1.643 57.614 56.100 -0.215 0.000 0.963 27 R CB 0.008 29.788 30.300 -0.868 0.000 0.858 27 R HN 0.223 nan 8.270 nan 0.000 0.435 28 Q N -0.425 119.479 119.800 0.174 0.000 2.084 28 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 28 Q C 2.222 178.321 176.000 0.166 0.000 0.978 28 Q CA 1.410 57.331 55.803 0.197 0.000 0.844 28 Q CB -0.041 28.794 28.738 0.161 0.000 0.898 28 Q HN 0.309 nan 8.270 nan 0.000 0.426 29 R N -0.439 120.145 120.500 0.141 0.000 2.073 29 R HA -0.161 4.178 4.340 -0.000 0.000 0.234 29 R C 2.159 178.537 176.300 0.130 0.000 1.134 29 R CA 1.520 57.689 56.100 0.116 0.000 0.952 29 R CB -0.374 29.985 30.300 0.097 0.000 0.850 29 R HN 0.345 nan 8.270 nan 0.000 0.433 30 H N -0.295 118.825 119.070 0.083 0.000 2.353 30 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 30 H C 1.560 176.965 175.328 0.127 0.000 1.090 30 H CA 1.711 57.803 56.048 0.073 0.000 1.327 30 H CB -0.135 29.651 29.762 0.039 0.000 1.383 30 H HN 0.152 nan 8.280 nan 0.000 0.508 31 Y N 0.558 120.850 120.300 -0.014 0.000 2.181 31 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 31 Y C 2.596 178.452 175.900 -0.074 0.000 1.146 31 Y CA 1.532 59.607 58.100 -0.041 0.000 1.164 31 Y CB -0.211 38.285 38.460 0.060 0.000 0.982 31 Y HN 0.164 nan 8.280 nan 0.000 0.515 32 R N -0.567 120.003 120.500 0.116 0.000 2.189 32 R HA -0.141 4.199 4.340 -0.000 0.000 0.218 32 R C 1.979 178.259 176.300 -0.032 0.000 1.074 32 R CA 1.163 57.288 56.100 0.040 0.000 0.991 32 R CB -0.128 30.204 30.300 0.052 0.000 0.883 32 R HN 0.191 nan 8.270 nan 0.000 0.457 33 E N 0.977 121.125 120.200 -0.086 0.000 2.208 33 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 33 E C 1.320 177.803 176.600 -0.195 0.000 0.988 33 E CA 1.343 57.656 56.400 -0.145 0.000 0.828 33 E CB 0.252 29.828 29.700 -0.206 0.000 0.763 33 E HN 0.328 nan 8.360 nan 0.000 0.478 34 Q N -1.491 118.160 119.800 -0.248 0.000 2.352 34 Q HA 0.229 4.569 4.340 -0.000 0.000 0.212 34 Q C 0.747 176.656 176.000 -0.150 0.000 0.888 34 Q CA 0.376 56.042 55.803 -0.230 0.000 0.934 34 Q CB 0.998 29.545 28.738 -0.319 0.000 1.093 34 Q HN 0.349 nan 8.270 nan 0.000 0.523 35 G N 2.546 111.281 108.800 -0.107 0.000 2.160 35 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 35 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 35 G C -0.101 174.762 174.900 -0.062 0.000 1.022 35 G CA 0.515 45.578 45.100 -0.062 0.000 0.741 35 G HN 0.222 nan 8.290 nan 0.000 0.508 36 K N 0.514 120.855 120.400 -0.099 0.000 2.156 36 K HA 0.509 4.829 4.320 -0.000 0.000 0.271 36 K C 0.527 177.165 176.600 0.064 0.000 0.995 36 K CA -0.702 55.520 56.287 -0.109 0.000 0.890 36 K CB 0.762 33.034 32.500 -0.380 0.000 1.073 36 K HN 0.269 nan 8.250 nan 0.000 0.454 37 E N 3.942 124.197 120.200 0.091 0.000 2.384 37 E HA 0.023 4.372 4.350 -0.000 0.000 0.266 37 E C -0.509 176.242 176.600 0.251 0.000 1.012 37 E CA -0.308 56.180 56.400 0.147 0.000 0.901 37 E CB 0.570 30.340 29.700 0.116 0.000 0.967 37 E HN 0.497 nan 8.360 nan 0.000 0.435 38 I N 4.133 124.775 120.570 0.120 0.000 2.598 38 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 38 I C 0.353 176.279 176.117 -0.319 0.000 1.140 38 I CA 0.426 61.597 61.300 -0.215 0.000 1.420 38 I CB 0.364 38.081 38.000 -0.472 0.000 1.387 38 I HN 0.577 nan 8.210 nan 0.000 0.553 39 D N 6.033 126.139 120.400 -0.490 0.000 2.650 39 D HA 0.120 4.760 4.640 -0.000 0.000 0.265 39 D C -0.593 174.962 176.300 -1.243 0.000 1.339 39 D CA -0.270 53.335 54.000 -0.657 0.000 0.816 39 D CB -0.105 40.658 40.800 -0.061 0.000 1.091 39 D HN 0.208 nan 8.370 nan 0.000 0.483 40 F N -1.658 117.354 119.950 -1.563 0.000 2.569 40 F HA 0.807 5.334 4.527 -0.001 0.000 0.312 40 F C -1.332 173.983 175.800 -0.809 0.000 1.109 40 F CA -1.611 55.804 58.000 -0.975 0.000 0.919 40 F CB 1.342 39.957 39.000 -0.642 0.000 1.211 40 F HN -0.196 nan 8.300 nan 0.000 0.446 41 W N 3.555 125.104 121.300 0.415 0.000 3.107 41 W HA 0.542 5.202 4.660 -0.000 0.000 0.331 41 W C -1.758 175.047 176.519 0.475 0.000 1.204 41 W CA -1.084 56.486 57.345 0.375 0.000 1.184 41 W CB 2.316 31.880 29.460 0.172 0.000 1.421 41 W HN 0.608 nan 8.180 nan 0.000 0.544 42 L N 2.548 124.041 121.223 0.449 0.000 2.292 42 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 42 L C -0.556 176.423 176.870 0.183 0.000 1.065 42 L CA -0.279 54.668 54.840 0.179 0.000 0.806 42 L CB 1.155 43.019 42.059 -0.326 0.000 1.175 42 L HN 0.160 nan 8.230 nan 0.000 0.431 43 V N 7.301 127.331 119.914 0.194 0.000 2.380 43 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 43 V C -2.232 173.906 176.094 0.073 0.000 1.011 43 V CA -1.137 61.242 62.300 0.132 0.000 0.826 43 V CB 1.069 33.000 31.823 0.179 0.000 1.040 43 V HN 0.715 nan 8.190 nan 0.000 0.441 44 P HA 0.191 nan 4.420 nan 0.000 0.275 44 P C 0.048 177.329 177.300 -0.031 0.000 1.228 44 P CA 0.241 63.344 63.100 0.004 0.000 0.786 44 P CB 0.650 32.347 31.700 -0.004 0.000 0.927 45 E N -0.292 119.874 120.200 -0.055 0.000 2.183 45 E HA -0.165 4.184 4.350 -0.000 0.000 0.196 45 E C -1.744 174.769 176.600 -0.146 0.000 1.364 45 E CA -0.162 56.178 56.400 -0.099 0.000 0.700 45 E CB -1.465 28.190 29.700 -0.074 0.000 1.106 45 E HN 0.502 nan 8.360 nan 0.000 0.347 46 P HA -0.099 nan 4.420 nan 0.000 0.264 46 P C 0.560 177.625 177.300 -0.392 0.000 1.193 46 P CA 0.628 63.560 63.100 -0.280 0.000 0.763 46 P CB 1.399 32.847 31.700 -0.418 0.000 0.810 47 A N 4.665 127.337 122.820 -0.247 0.000 1.969 47 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 47 A C 1.801 179.209 177.584 -0.294 0.000 1.169 47 A CA 1.321 53.224 52.037 -0.223 0.000 0.635 47 A CB -1.555 17.366 19.000 -0.132 0.000 0.810 47 A HN 0.639 nan 8.150 nan 0.000 0.445 48 F N -0.332 119.377 119.950 -0.401 0.000 2.202 48 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 48 F C 1.492 176.927 175.800 -0.608 0.000 1.082 48 F CA 1.249 58.880 58.000 -0.615 0.000 1.313 48 F CB -0.858 37.484 39.000 -1.097 0.000 1.024 48 F HN 0.134 nan 8.300 nan 0.000 0.495 49 L N 0.997 121.421 121.223 -1.332 0.000 2.349 49 L HA -0.103 4.237 4.340 -0.000 0.000 0.220 49 L C 1.979 178.686 176.870 -0.270 0.000 1.130 49 L CA 1.559 55.891 54.840 -0.845 0.000 0.791 49 L CB -0.939 40.620 42.059 -0.833 0.000 0.918 49 L HN 0.179 nan 8.230 nan 0.000 0.444 50 E N -0.474 119.596 120.200 -0.217 0.000 2.371 50 E HA -0.018 4.331 4.350 -0.000 0.000 0.194 50 E C 0.528 177.135 176.600 0.012 0.000 1.012 50 E CA 0.138 56.487 56.400 -0.085 0.000 0.860 50 E CB -0.019 29.622 29.700 -0.097 0.000 0.811 50 E HN 0.654 nan 8.360 nan 0.000 0.502 51 Q N 0.830 120.687 119.800 0.094 0.000 2.373 51 Q HA 0.043 4.383 4.340 -0.000 0.000 0.255 51 Q C -1.704 174.390 176.000 0.157 0.000 0.980 51 Q CA -1.491 54.404 55.803 0.153 0.000 0.882 51 Q CB 0.462 29.350 28.738 0.250 0.000 1.249 51 Q HN -0.127 nan 8.270 nan 0.000 0.438 52 P HA -0.302 nan 4.420 nan 0.000 0.217 52 P C 1.108 178.403 177.300 -0.008 0.000 1.158 52 P CA 1.473 64.589 63.100 0.026 0.000 0.887 52 P CB 0.118 31.820 31.700 0.003 0.000 0.792 53 Q N -1.344 118.401 119.800 -0.093 0.000 2.297 53 Q HA -0.133 4.206 4.340 -0.000 0.000 0.208 53 Q C 1.219 177.004 176.000 -0.357 0.000 0.981 53 Q CA 1.535 57.172 55.803 -0.277 0.000 0.876 53 Q CB -1.228 27.230 28.738 -0.467 0.000 0.921 53 Q HN 0.362 nan 8.270 nan 0.000 0.446 54 F N 0.570 120.568 119.950 0.080 0.000 2.639 54 F HA 0.450 4.977 4.527 -0.000 0.000 0.300 54 F C 2.002 177.841 175.800 0.065 0.000 1.109 54 F CA -0.138 57.931 58.000 0.114 0.000 1.335 54 F CB -0.146 38.943 39.000 0.148 0.000 1.014 54 F HN 0.050 nan 8.300 nan 0.000 0.537 55 A N 0.132 123.036 122.820 0.140 0.000 1.903 55 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 55 A C 2.432 180.069 177.584 0.087 0.000 1.191 55 A CA 2.029 54.119 52.037 0.089 0.000 0.638 55 A CB -0.481 18.546 19.000 0.046 0.000 0.823 55 A HN 0.301 nan 8.150 nan 0.000 0.451 56 E N -0.266 119.989 120.200 0.091 0.000 2.038 56 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 56 E C 2.245 178.908 176.600 0.105 0.000 1.000 56 E CA 1.754 58.205 56.400 0.084 0.000 0.803 56 E CB -0.322 29.426 29.700 0.080 0.000 0.750 56 E HN 0.798 nan 8.360 nan 0.000 0.448 57 Q N 0.004 119.902 119.800 0.163 0.000 2.167 57 Q HA -0.165 4.174 4.340 -0.000 0.000 0.202 57 Q C 2.113 178.178 176.000 0.109 0.000 0.970 57 Q CA 1.348 57.254 55.803 0.171 0.000 0.855 57 Q CB -0.076 28.836 28.738 0.290 0.000 0.911 57 Q HN -0.030 nan 8.270 nan 0.000 0.438 58 K N 1.191 121.648 120.400 0.094 0.000 2.057 58 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 58 K C 1.776 178.390 176.600 0.024 0.000 1.049 58 K CA 1.528 57.834 56.287 0.030 0.000 0.931 58 K CB -0.360 32.154 32.500 0.023 0.000 0.714 58 K HN 0.140 nan 8.250 nan 0.000 0.440 59 A N 0.159 123.001 122.820 0.036 0.000 2.014 59 A HA -0.041 4.278 4.320 -0.000 0.000 0.218 59 A C 2.159 179.758 177.584 0.025 0.000 1.163 59 A CA 1.520 53.572 52.037 0.025 0.000 0.652 59 A CB -0.422 18.595 19.000 0.028 0.000 0.808 59 A HN 0.346 nan 8.150 nan 0.000 0.449 60 R N -0.968 119.554 120.500 0.037 0.000 2.080 60 R HA 0.023 4.363 4.340 -0.000 0.000 0.222 60 R C 0.905 177.219 176.300 0.023 0.000 1.107 60 R CA 0.936 57.056 56.100 0.032 0.000 0.980 60 R CB -0.621 29.708 30.300 0.047 0.000 0.879 60 R HN 0.443 nan 8.270 nan 0.000 0.439 61 C N 2.987 122.304 119.300 0.029 0.000 2.627 61 C HA 0.377 4.836 4.460 -0.000 0.000 0.404 61 C C -2.172 172.822 174.990 0.007 0.000 1.340 61 C CA -2.268 56.761 59.018 0.019 0.000 1.758 61 C CB -0.042 27.716 27.740 0.030 0.000 2.501 61 C HN 0.374 nan 8.230 nan 0.000 0.588 62 P HA 0.159 nan 4.420 nan 0.000 0.269 62 P C -0.834 176.469 177.300 0.005 0.000 1.209 62 P CA 0.394 63.496 63.100 0.005 0.000 0.776 62 P CB 0.403 32.108 31.700 0.008 0.000 0.876 63 Q N 2.446 122.245 119.800 -0.001 0.000 2.257 63 Q HA 0.462 4.802 4.340 -0.000 0.000 0.262 63 Q C -1.938 174.062 176.000 -0.000 0.000 0.997 63 Q CA -1.821 53.978 55.803 -0.007 0.000 0.873 63 Q CB 0.440 29.168 28.738 -0.018 0.000 1.312 63 Q HN 0.438 nan 8.270 nan 0.000 0.450 64 P HA 0.285 nan 4.420 nan 0.000 0.271 64 P C -1.301 175.999 177.300 0.000 0.000 1.218 64 P CA -0.136 62.958 63.100 -0.009 0.000 0.780 64 P CB 0.882 32.576 31.700 -0.009 0.000 0.901 65 A N 1.378 124.188 122.820 -0.016 0.000 2.282 65 A HA 0.846 5.166 4.320 -0.000 0.000 0.324 65 A C -0.663 176.921 177.584 0.000 0.000 1.119 65 A CA -0.313 51.722 52.037 -0.003 0.000 0.880 65 A CB 1.334 20.315 19.000 -0.031 0.000 1.294 65 A HN 0.779 nan 8.150 nan 0.000 0.493 66 A N -1.014 121.830 122.820 0.039 0.000 2.594 66 A HA 0.838 5.158 4.320 -0.000 0.000 0.295 66 A C -0.505 177.153 177.584 0.124 0.000 1.071 66 A CA 0.091 52.167 52.037 0.064 0.000 0.685 66 A CB 1.158 20.209 19.000 0.084 0.000 1.285 66 A HN 2.422 nan 8.150 nan 0.000 0.405 67 A N 0.829 123.748 122.820 0.165 0.000 2.413 67 A HA 0.848 5.167 4.320 -0.000 0.000 0.307 67 A C -0.999 176.798 177.584 0.354 0.000 1.087 67 A CA -0.466 51.741 52.037 0.283 0.000 0.750 67 A CB 0.924 20.125 19.000 0.334 0.000 1.296 67 A HN 0.804 nan 8.150 nan 0.000 0.423 68 I N 2.140 122.965 120.570 0.425 0.000 2.382 68 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 68 I C -0.864 175.565 176.117 0.521 0.000 1.002 68 I CA -0.098 61.509 61.300 0.513 0.000 1.135 68 I CB 1.234 39.512 38.000 0.462 0.000 1.288 68 I HN 0.473 nan 8.210 nan 0.000 0.448 69 I N 4.850 125.777 120.570 0.595 0.000 2.530 69 I HA 0.543 4.712 4.170 -0.000 0.000 0.297 69 I C -0.101 176.407 176.117 0.651 0.000 1.011 69 I CA -0.452 61.211 61.300 0.605 0.000 1.107 69 I CB 2.128 40.480 38.000 0.586 0.000 1.285 69 I HN 0.463 nan 8.210 nan 0.000 0.436 70 S N 1.374 117.403 115.700 0.549 0.000 2.537 70 S HA 0.307 4.777 4.470 -0.000 0.000 0.271 70 S C 0.350 175.184 174.600 0.389 0.000 1.148 70 S CA -0.359 58.080 58.200 0.399 0.000 0.868 70 S CB 1.631 65.070 63.200 0.398 0.000 1.115 70 S HN 0.780 nan 8.310 nan 0.000 0.461 71 T N 0.304 115.017 114.554 0.264 0.000 3.129 71 T HA 0.154 4.503 4.350 -0.000 0.000 0.251 71 T C 0.437 175.292 174.700 0.258 0.000 1.117 71 T CA 0.233 62.432 62.100 0.165 0.000 1.034 71 T CB -0.542 68.342 68.868 0.027 0.000 0.968 71 T HN 0.423 nan 8.240 nan 0.000 0.526 72 N N 1.862 120.688 118.700 0.211 0.000 2.589 72 N HA 0.168 4.907 4.740 -0.000 0.000 0.232 72 N C 0.918 176.454 175.510 0.043 0.000 1.015 72 N CA -0.481 52.637 53.050 0.113 0.000 0.931 72 N CB 1.262 39.811 38.487 0.104 0.000 1.150 72 N HN 0.352 nan 8.380 nan 0.000 0.512 73 Q N 2.181 121.817 119.800 -0.274 0.000 2.135 73 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 73 Q C 1.010 176.858 176.000 -0.253 0.000 0.981 73 Q CA 1.535 56.950 55.803 -0.648 0.000 0.856 73 Q CB 0.201 28.169 28.738 -1.284 0.000 0.902 73 Q HN 0.673 nan 8.270 nan 0.000 0.425 74 Q N -0.166 119.556 119.800 -0.130 0.000 2.135 74 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 74 Q C 1.877 177.922 176.000 0.076 0.000 0.981 74 Q CA 1.264 57.045 55.803 -0.037 0.000 0.856 74 Q CB -0.960 27.758 28.738 -0.033 0.000 0.902 74 Q HN 0.450 nan 8.270 nan 0.000 0.425 75 F N 2.019 121.934 119.950 -0.059 0.000 2.134 75 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 75 F C 1.899 177.761 175.800 0.102 0.000 1.097 75 F CA 0.777 58.766 58.000 -0.018 0.000 1.264 75 F CB -0.133 38.795 39.000 -0.121 0.000 1.001 75 F HN -0.080 nan 8.300 nan 0.000 0.479 76 I N 0.399 120.923 120.570 -0.076 0.000 2.252 76 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 76 I C 2.286 178.331 176.117 -0.120 0.000 1.102 76 I CA 1.259 62.467 61.300 -0.155 0.000 1.385 76 I CB -1.652 36.348 38.000 -0.000 0.000 1.064 76 I HN 0.302 nan 8.210 nan 0.000 0.414 77 Q N -0.862 118.894 119.800 -0.073 0.000 2.170 77 Q HA -0.253 4.087 4.340 -0.000 0.000 0.203 77 Q C 2.141 178.130 176.000 -0.018 0.000 0.976 77 Q CA 1.740 57.508 55.803 -0.058 0.000 0.858 77 Q CB -0.282 28.421 28.738 -0.058 0.000 0.907 77 Q HN 0.619 nan 8.270 nan 0.000 0.433 78 W N 1.007 122.206 121.300 -0.168 0.000 2.379 78 W HA -0.116 4.544 4.660 -0.000 0.000 0.307 78 W C 1.402 177.814 176.519 -0.179 0.000 1.200 78 W CA 1.072 58.328 57.345 -0.149 0.000 1.297 78 W CB -0.251 29.138 29.460 -0.118 0.000 1.140 78 W HN 0.004 nan 8.180 nan 0.000 0.507 79 L N 0.968 122.001 121.223 -0.316 0.000 2.042 79 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 79 L C 2.531 179.190 176.870 -0.351 0.000 1.076 79 L CA 1.864 56.408 54.840 -0.492 0.000 0.749 79 L CB -1.082 40.751 42.059 -0.375 0.000 0.893 79 L HN -0.047 nan 8.230 nan 0.000 0.432 80 K N 0.921 121.181 120.400 -0.234 0.000 2.002 80 K HA -0.158 4.161 4.320 -0.000 0.000 0.209 80 K C 1.965 178.438 176.600 -0.212 0.000 1.048 80 K CA 1.663 57.843 56.287 -0.177 0.000 0.930 80 K CB -0.477 31.947 32.500 -0.126 0.000 0.714 80 K HN 0.153 nan 8.250 nan 0.000 0.438 81 L N 0.256 121.345 121.223 -0.223 0.000 2.046 81 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 81 L C 2.625 179.329 176.870 -0.275 0.000 1.077 81 L CA 1.248 55.961 54.840 -0.213 0.000 0.747 81 L CB -0.361 41.606 42.059 -0.154 0.000 0.896 81 L HN 0.187 nan 8.230 nan 0.000 0.432 82 R N -0.505 119.740 120.500 -0.425 0.000 2.100 82 R HA -0.016 4.323 4.340 -0.000 0.000 0.220 82 R C 2.085 178.205 176.300 -0.301 0.000 1.091 82 R CA 0.900 56.741 56.100 -0.432 0.000 0.986 82 R CB -0.331 29.509 30.300 -0.767 0.000 0.888 82 R HN 0.244 nan 8.270 nan 0.000 0.444 83 L N 0.764 121.826 121.223 -0.268 0.000 2.209 83 L HA -0.005 4.334 4.340 -0.000 0.000 0.207 83 L C 1.180 177.991 176.870 -0.099 0.000 1.094 83 L CA 1.240 56.049 54.840 -0.053 0.000 0.790 83 L CB -0.342 41.760 42.059 0.072 0.000 0.932 83 L HN 0.216 nan 8.230 nan 0.000 0.447 84 E N -2.100 117.954 120.200 -0.244 0.000 4.609 84 E HA -0.366 3.984 4.350 -0.000 0.000 0.178 84 E C 0.456 176.802 176.600 -0.423 0.000 1.274 84 E CA 2.142 58.297 56.400 -0.408 0.000 2.344 84 E CB -1.413 27.878 29.700 -0.681 0.000 1.833 84 E HN 0.417 nan 8.360 nan 0.000 0.404 85 Y N 1.117 121.313 120.300 -0.174 0.000 3.040 85 Y HA 0.282 4.832 4.550 -0.000 0.000 0.392 85 Y C 0.471 176.071 175.900 -0.500 0.000 1.105 85 Y CA 0.291 58.178 58.100 -0.355 0.000 1.950 85 Y CB -0.085 38.088 38.460 -0.479 0.000 2.014 85 Y HN 0.099 nan 8.280 nan 0.000 0.433 86 V N -2.517 117.290 119.914 -0.178 0.000 3.130 86 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 86 V C -0.669 175.405 176.094 -0.032 0.000 1.158 86 V CA -1.315 60.920 62.300 -0.109 0.000 1.029 86 V CB 2.273 34.080 31.823 -0.028 0.000 1.057 86 V HN -0.097 nan 8.190 nan 0.000 0.436 90 Q N -1.578 118.205 119.800 -0.027 0.000 2.575 90 Q HA 0.798 5.138 4.340 -0.000 0.000 0.290 90 Q C -1.483 174.685 176.000 0.279 0.000 0.963 90 Q CA -1.134 54.666 55.803 -0.004 0.000 0.783 90 Q CB 2.590 31.239 28.738 -0.149 0.000 1.467 90 Q HN 1.592 nan 8.270 nan 0.000 0.402 91 F N -2.288 117.737 119.950 0.125 0.000 2.773 91 F HA 0.778 5.304 4.527 -0.000 0.000 0.314 91 F C -1.197 174.667 175.800 0.107 0.000 1.160 91 F CA -0.445 57.649 58.000 0.157 0.000 0.920 91 F CB 1.203 40.378 39.000 0.292 0.000 1.323 91 F HN 0.777 nan 8.300 nan 0.000 0.457 92 T N -2.130 112.686 114.554 0.437 0.000 2.950 92 T HA 0.443 4.792 4.350 -0.000 0.000 0.288 92 T C 0.781 175.732 174.700 0.418 0.000 1.035 92 T CA -0.023 62.267 62.100 0.318 0.000 1.028 92 T CB 1.330 70.297 68.868 0.166 0.000 1.109 92 T HN 1.136 nan 8.240 nan 0.000 0.514 93 S N 0.574 116.486 115.700 0.354 0.000 2.419 93 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 93 S C 1.495 176.191 174.600 0.160 0.000 1.016 93 S CA 0.865 59.228 58.200 0.273 0.000 0.974 93 S CB -0.597 62.759 63.200 0.260 0.000 0.786 93 S HN 0.848 nan 8.310 nan 0.000 0.492 94 E N 1.648 121.933 120.200 0.141 0.000 2.358 94 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 94 E C 1.383 178.034 176.600 0.085 0.000 1.010 94 E CA 0.672 57.127 56.400 0.092 0.000 0.856 94 E CB -0.339 29.406 29.700 0.076 0.000 0.795 94 E HN 0.766 nan 8.360 nan 0.000 0.504 95 E N 0.554 120.828 120.200 0.122 0.000 2.216 95 E HA 0.096 4.446 4.350 -0.000 0.000 0.192 95 E C -0.005 176.628 176.600 0.056 0.000 0.973 95 E CA 0.262 56.722 56.400 0.100 0.000 0.851 95 E CB 0.973 30.766 29.700 0.155 0.000 0.804 95 E HN -0.063 nan 8.360 nan 0.000 0.477 96 V N 2.530 122.459 119.914 0.026 0.000 2.409 96 V HA 0.113 4.232 4.120 -0.000 0.000 0.290 96 V C -1.953 174.102 176.094 -0.064 0.000 1.017 96 V CA -1.327 60.907 62.300 -0.110 0.000 0.841 96 V CB 1.613 33.137 31.823 -0.498 0.000 1.003 96 V HN -0.051 nan 8.190 nan 0.000 0.426 97 P HA -0.131 nan 4.420 nan 0.000 0.215 97 P C 0.105 177.369 177.300 -0.060 0.000 1.163 97 P CA 1.453 64.531 63.100 -0.037 0.000 0.894 97 P CB 0.136 31.815 31.700 -0.035 0.000 0.791 98 N N -2.031 116.612 118.700 -0.096 0.000 2.746 98 N HA 0.183 4.923 4.740 -0.000 0.000 0.250 98 N C -2.174 173.234 175.510 -0.170 0.000 1.146 98 N CA -1.373 51.605 53.050 -0.119 0.000 0.828 98 N CB 0.853 39.282 38.487 -0.098 0.000 1.158 98 N HN -0.028 nan 8.380 nan 0.000 0.519 99 P HA -0.220 nan 4.420 nan 0.000 0.219 99 P C 0.454 177.651 177.300 -0.172 0.000 1.158 99 P CA 1.306 64.231 63.100 -0.293 0.000 0.895 99 P CB 0.311 31.491 31.700 -0.868 0.000 0.792 100 L N -2.556 118.529 121.223 -0.229 0.000 2.653 100 L HA 0.267 4.607 4.340 -0.000 0.000 0.231 100 L C 0.884 177.698 176.870 -0.092 0.000 1.153 100 L CA -0.718 54.033 54.840 -0.149 0.000 0.933 100 L CB -0.624 41.242 42.059 -0.321 0.000 1.175 100 L HN -0.124 nan 8.230 nan 0.000 0.473 101 A N 0.474 123.239 122.820 -0.091 0.000 2.520 101 A HA 0.267 4.587 4.320 -0.000 0.000 0.245 101 A C 0.433 177.981 177.584 -0.061 0.000 1.072 101 A CA 0.382 52.371 52.037 -0.079 0.000 0.761 101 A CB 0.327 19.276 19.000 -0.086 0.000 1.004 101 A HN 0.211 nan 8.150 nan 0.000 0.499 102 S N 1.693 117.358 115.700 -0.058 0.000 2.501 102 S HA 0.567 5.037 4.470 -0.000 0.000 0.301 102 S C 0.325 174.888 174.600 -0.062 0.000 1.096 102 S CA -0.733 57.434 58.200 -0.055 0.000 1.063 102 S CB 0.634 63.813 63.200 -0.036 0.000 1.042 102 S HN 0.589 nan 8.310 nan 0.000 0.494 103 L N 3.184 124.364 121.223 -0.072 0.000 2.700 103 L HA 0.398 4.737 4.340 -0.000 0.000 0.234 103 L C 1.152 177.991 176.870 -0.052 0.000 1.156 103 L CA -0.343 54.458 54.840 -0.065 0.000 0.946 103 L CB -0.426 41.586 42.059 -0.079 0.000 1.216 103 L HN 0.720 nan 8.230 nan 0.000 0.493 104 A N 0.377 123.169 122.820 -0.046 0.000 2.483 104 A HA 0.246 4.565 4.320 -0.000 0.000 0.238 104 A C 1.205 178.771 177.584 -0.031 0.000 1.070 104 A CA 0.552 52.568 52.037 -0.036 0.000 0.770 104 A CB 0.373 19.355 19.000 -0.030 0.000 1.008 104 A HN 0.382 nan 8.150 nan 0.000 0.497 105 S N 0.261 115.946 115.700 -0.026 0.000 2.559 105 S HA 0.269 4.738 4.470 -0.000 0.000 0.226 105 S C 0.107 174.696 174.600 -0.019 0.000 1.030 105 S CA 0.225 58.411 58.200 -0.023 0.000 0.956 105 S CB -0.111 63.076 63.200 -0.022 0.000 0.900 105 S HN 0.502 nan 8.310 nan 0.000 0.510 106 V N 2.792 122.695 119.914 -0.018 0.000 2.483 106 V HA 0.533 4.652 4.120 -0.000 0.000 0.295 106 V C -0.589 175.497 176.094 -0.014 0.000 1.035 106 V CA -0.847 61.444 62.300 -0.015 0.000 0.896 106 V CB 1.498 33.313 31.823 -0.013 0.000 0.986 106 V HN 0.376 nan 8.190 nan 0.000 0.447 107 L N 4.424 125.639 121.223 -0.012 0.000 2.265 107 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 107 L C 0.595 177.458 176.870 -0.010 0.000 1.058 107 L CA 0.460 55.293 54.840 -0.012 0.000 0.809 107 L CB 0.910 42.962 42.059 -0.010 0.000 1.179 107 L HN 0.774 nan 8.230 nan 0.000 0.429 108 E N 0.000 120.193 120.200 -0.011 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 108 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440