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 3lz0_1_D DATA FIRST_RESID 28 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.595 176.600 -0.008 0.000 0.988 28 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 28 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 29 T N 1.918 116.467 114.554 -0.008 0.000 2.897 29 T HA -0.106 4.244 4.350 0.001 0.000 0.304 29 T C 0.840 175.533 174.700 -0.012 0.000 1.051 29 T CA 0.276 62.370 62.100 -0.010 0.000 1.132 29 T CB 0.748 69.610 68.868 -0.010 0.000 1.066 29 T HN 0.312 nan 8.240 nan 0.000 0.518 30 R N 1.970 122.462 120.500 -0.014 0.000 4.231 30 R HA 0.076 4.417 4.340 0.001 0.000 0.250 30 R C -0.236 176.052 176.300 -0.020 0.000 1.600 30 R CA -0.678 55.413 56.100 -0.017 0.000 1.523 30 R CB -0.147 30.143 30.300 -0.016 0.000 1.422 30 R HN 0.532 nan 8.270 nan 0.000 0.759 31 K N 0.504 120.893 120.400 -0.019 0.000 2.412 31 K HA 0.049 4.370 4.320 0.001 0.000 0.284 31 K C -0.267 176.316 176.600 -0.028 0.000 1.046 31 K CA 0.141 56.415 56.287 -0.022 0.000 0.999 31 K CB 0.729 33.220 32.500 -0.015 0.000 0.941 31 K HN 0.160 nan 8.250 nan 0.000 0.474 32 E N 1.347 121.521 120.200 -0.043 0.000 2.369 32 E HA 0.269 4.620 4.350 0.001 0.000 0.255 32 E C -0.186 176.378 176.600 -0.060 0.000 1.172 32 E CA -0.169 56.195 56.400 -0.060 0.000 0.932 32 E CB 1.000 30.642 29.700 -0.096 0.000 1.040 32 E HN 0.891 nan 8.360 nan 0.000 0.454 33 S N -0.235 115.422 115.700 -0.071 0.000 2.724 33 S HA 0.201 4.672 4.470 0.001 0.000 0.278 33 S C -0.775 173.787 174.600 -0.065 0.000 1.190 33 S CA -0.715 57.459 58.200 -0.044 0.000 0.860 33 S CB 0.047 63.279 63.200 0.053 0.000 1.206 33 S HN 0.513 nan 8.310 nan 0.000 0.507 34 Y N 0.759 121.161 120.300 0.171 0.000 2.458 34 Y HA 0.522 5.073 4.550 0.001 0.000 0.256 34 Y C 2.424 178.500 175.900 0.293 0.000 1.159 34 Y CA 0.120 58.417 58.100 0.327 0.000 1.261 34 Y CB -0.215 38.375 38.460 0.217 0.000 1.119 34 Y HN 0.831 nan 8.280 nan 0.000 0.524 35 A N 1.532 124.501 122.820 0.250 0.000 1.881 35 A HA -0.300 4.021 4.320 0.001 0.000 0.219 35 A C 2.163 179.827 177.584 0.132 0.000 1.215 35 A CA 2.660 54.799 52.037 0.169 0.000 0.648 35 A CB -1.193 17.869 19.000 0.104 0.000 0.832 35 A HN 0.647 nan 8.150 nan 0.000 0.455 36 I N -3.827 116.694 120.570 -0.082 0.000 2.361 36 I HA -0.236 3.934 4.170 0.001 0.000 0.251 36 I C 2.274 178.316 176.117 -0.124 0.000 1.133 36 I CA 1.816 63.000 61.300 -0.192 0.000 1.413 36 I CB -0.619 37.128 38.000 -0.422 0.000 1.073 36 I HN 0.393 nan 8.210 nan 0.000 0.424 37 Y N 1.106 121.503 120.300 0.162 0.000 2.286 37 Y HA 0.021 4.571 4.550 0.001 0.000 0.293 37 Y C 2.717 178.709 175.900 0.154 0.000 1.124 37 Y CA 0.864 59.058 58.100 0.156 0.000 1.178 37 Y CB -0.967 37.598 38.460 0.176 0.000 1.010 37 Y HN -0.085 nan 8.280 nan 0.000 0.536 38 V N -0.216 119.892 119.914 0.322 0.000 2.252 38 V HA -0.381 3.739 4.120 0.001 0.000 0.249 38 V C 2.006 178.177 176.094 0.128 0.000 1.056 38 V CA 2.145 64.559 62.300 0.189 0.000 1.022 38 V CB -0.877 31.040 31.823 0.157 0.000 0.641 38 V HN 0.418 nan 8.190 nan 0.000 0.445 39 Y N 0.596 120.935 120.300 0.064 0.000 2.070 39 Y HA -0.300 4.250 4.550 0.001 0.000 0.280 39 Y C 2.648 178.573 175.900 0.042 0.000 1.148 39 Y CA 2.272 60.392 58.100 0.034 0.000 1.125 39 Y CB -0.209 38.253 38.460 0.004 0.000 0.975 39 Y HN 0.142 nan 8.280 nan 0.000 0.492 40 K N -0.759 119.800 120.400 0.264 0.000 2.089 40 K HA -0.243 4.078 4.320 0.001 0.000 0.210 40 K C 1.877 178.562 176.600 0.141 0.000 1.048 40 K CA 1.921 58.314 56.287 0.177 0.000 0.926 40 K CB -0.614 31.977 32.500 0.152 0.000 0.714 40 K HN 0.178 nan 8.250 nan 0.000 0.448 41 V N 1.382 121.377 119.914 0.135 0.000 2.427 41 V HA -0.206 3.915 4.120 0.001 0.000 0.248 41 V C 2.115 178.244 176.094 0.059 0.000 1.051 41 V CA 1.228 63.584 62.300 0.093 0.000 1.048 41 V CB -0.337 31.541 31.823 0.091 0.000 0.666 41 V HN 0.267 nan 8.190 nan 0.000 0.456 42 L N 0.351 121.593 121.223 0.031 0.000 2.042 42 L HA -0.165 4.176 4.340 0.001 0.000 0.210 42 L C 2.437 179.335 176.870 0.046 0.000 1.076 42 L CA 2.004 56.831 54.840 -0.021 0.000 0.749 42 L CB -0.733 41.230 42.059 -0.160 0.000 0.893 42 L HN 0.150 nan 8.230 nan 0.000 0.432 43 K N -0.350 120.102 120.400 0.087 0.000 2.057 43 K HA -0.152 4.168 4.320 0.001 0.000 0.207 43 K C 2.087 178.735 176.600 0.081 0.000 1.049 43 K CA 1.407 57.754 56.287 0.100 0.000 0.931 43 K CB -0.615 31.958 32.500 0.123 0.000 0.714 43 K HN 0.556 nan 8.250 nan 0.000 0.440 44 Q N 0.555 120.401 119.800 0.077 0.000 2.297 44 Q HA -0.122 4.219 4.340 0.001 0.000 0.208 44 Q C 1.855 177.893 176.000 0.064 0.000 0.981 44 Q CA 1.626 57.468 55.803 0.063 0.000 0.876 44 Q CB 0.104 28.879 28.738 0.062 0.000 0.921 44 Q HN 0.323 nan 8.270 nan 0.000 0.446 45 V N -5.362 114.606 119.914 0.091 0.000 3.359 45 V HA 0.169 4.290 4.120 0.001 0.000 0.245 45 V C 0.187 176.432 176.094 0.252 0.000 1.247 45 V CA 0.267 62.653 62.300 0.144 0.000 1.145 45 V CB 0.350 32.256 31.823 0.138 0.000 0.906 45 V HN 0.104 nan 8.190 nan 0.000 0.464 46 H N 0.874 119.937 119.070 -0.011 0.000 2.439 46 H HA 0.493 5.050 4.556 0.001 0.000 0.228 46 H C -2.350 172.977 175.328 -0.002 0.000 1.423 46 H CA -1.853 54.187 56.048 -0.013 0.000 1.386 46 H CB 1.136 30.881 29.762 -0.029 0.000 1.641 46 H HN 0.205 nan 8.280 nan 0.000 0.508 47 P HA -0.176 nan 4.420 nan 0.000 0.216 47 P C 0.315 177.648 177.300 0.056 0.000 1.154 47 P CA 1.443 64.575 63.100 0.053 0.000 0.865 47 P CB 0.350 32.064 31.700 0.023 0.000 0.789 48 D N -0.878 119.543 120.400 0.035 0.000 3.168 48 D HA 0.163 4.804 4.640 0.001 0.000 0.255 48 D C -0.574 175.758 176.300 0.053 0.000 1.314 48 D CA 0.192 54.214 54.000 0.036 0.000 0.900 48 D CB -0.520 40.287 40.800 0.012 0.000 1.072 48 D HN 0.057 nan 8.370 nan 0.000 0.487 49 T N -1.651 112.947 114.554 0.073 0.000 2.923 49 T HA 0.739 5.090 4.350 0.001 0.000 0.311 49 T C 0.226 174.942 174.700 0.028 0.000 1.183 49 T CA -1.051 61.087 62.100 0.063 0.000 1.020 49 T CB 2.013 70.946 68.868 0.109 0.000 1.165 49 T HN 0.046 nan 8.240 nan 0.000 0.482 50 G N 0.207 109.009 108.800 0.004 0.000 3.013 50 G HA2 0.877 4.838 3.960 0.001 0.000 0.278 50 G HA3 0.877 4.838 3.960 0.001 0.000 0.278 50 G C -1.590 173.252 174.900 -0.097 0.000 1.353 50 G CA -0.827 44.259 45.100 -0.023 0.000 1.043 50 G HN 0.850 nan 8.290 nan 0.000 0.523 51 I N -0.308 120.201 120.570 -0.101 0.000 2.894 51 I HA 0.488 4.658 4.170 0.001 0.000 0.302 51 I C 0.093 176.200 176.117 -0.016 0.000 1.188 51 I CA -0.814 60.420 61.300 -0.109 0.000 1.014 51 I CB 2.400 40.257 38.000 -0.238 0.000 1.242 51 I HN 0.685 nan 8.210 nan 0.000 0.430 52 S N 2.881 118.572 115.700 -0.015 0.000 2.646 52 S HA 0.282 4.752 4.470 0.001 0.000 0.276 52 S C 1.051 175.663 174.600 0.020 0.000 1.222 52 S CA 0.038 58.245 58.200 0.011 0.000 1.014 52 S CB 1.640 64.841 63.200 0.003 0.000 0.991 52 S HN 0.758 nan 8.310 nan 0.000 0.533 53 S N 1.866 117.585 115.700 0.032 0.000 2.370 53 S HA -0.194 4.277 4.470 0.001 0.000 0.226 53 S C 1.597 176.213 174.600 0.027 0.000 1.033 53 S CA 1.101 59.323 58.200 0.037 0.000 1.011 53 S CB -0.739 62.480 63.200 0.033 0.000 0.852 53 S HN 0.773 nan 8.310 nan 0.000 0.457 54 K N 1.596 122.006 120.400 0.017 0.000 2.103 54 K HA 0.026 4.347 4.320 0.001 0.000 0.207 54 K C 2.421 179.026 176.600 0.008 0.000 1.048 54 K CA 1.318 57.612 56.287 0.012 0.000 0.930 54 K CB -0.486 32.018 32.500 0.007 0.000 0.716 54 K HN 0.530 nan 8.250 nan 0.000 0.444 55 A N 0.443 123.261 122.820 -0.002 0.000 2.016 55 A HA -0.091 4.230 4.320 0.001 0.000 0.217 55 A C 1.966 179.546 177.584 -0.006 0.000 1.162 55 A CA 0.874 52.901 52.037 -0.016 0.000 0.662 55 A CB -0.247 18.730 19.000 -0.039 0.000 0.812 55 A HN 0.222 nan 8.150 nan 0.000 0.450 56 M N -0.414 119.192 119.600 0.010 0.000 2.175 56 M HA -0.031 4.449 4.480 0.001 0.000 0.264 56 M C 2.179 178.513 176.300 0.058 0.000 1.063 56 M CA 1.947 57.268 55.300 0.035 0.000 1.119 56 M CB -0.620 32.015 32.600 0.057 0.000 1.377 56 M HN 0.295 nan 8.290 nan 0.000 0.415 57 S N 0.136 115.866 115.700 0.050 0.000 2.359 57 S HA -0.114 4.356 4.470 0.001 0.000 0.224 57 S C 1.856 176.495 174.600 0.066 0.000 1.035 57 S CA 1.756 59.990 58.200 0.058 0.000 1.018 57 S CB -0.516 62.709 63.200 0.043 0.000 0.876 57 S HN 0.597 nan 8.310 nan 0.000 0.448 58 I N 1.260 121.859 120.570 0.048 0.000 2.264 58 I HA -0.231 3.939 4.170 0.001 0.000 0.248 58 I C 2.452 178.623 176.117 0.089 0.000 1.111 58 I CA 1.031 62.363 61.300 0.053 0.000 1.382 58 I CB -0.358 37.650 38.000 0.014 0.000 1.060 58 I HN 0.344 nan 8.210 nan 0.000 0.418 59 M N 0.092 119.735 119.600 0.072 0.000 2.132 59 M HA -0.175 4.306 4.480 0.001 0.000 0.263 59 M C 2.097 178.506 176.300 0.180 0.000 1.065 59 M CA 1.691 57.059 55.300 0.114 0.000 1.122 59 M CB -1.612 31.023 32.600 0.058 0.000 1.365 59 M HN 0.247 nan 8.290 nan 0.000 0.411 60 N N 0.278 119.069 118.700 0.153 0.000 2.142 60 N HA -0.089 4.652 4.740 0.001 0.000 0.186 60 N C 1.629 177.223 175.510 0.140 0.000 1.023 60 N CA 1.673 54.830 53.050 0.178 0.000 0.852 60 N CB 0.074 38.671 38.487 0.184 0.000 0.998 60 N HN 0.163 nan 8.380 nan 0.000 0.424 61 S N -0.263 115.511 115.700 0.123 0.000 2.359 61 S HA -0.132 4.339 4.470 0.001 0.000 0.224 61 S C 1.609 176.270 174.600 0.100 0.000 1.035 61 S CA 1.077 59.336 58.200 0.098 0.000 1.018 61 S CB -0.621 62.633 63.200 0.090 0.000 0.876 61 S HN 0.500 nan 8.310 nan 0.000 0.448 62 F N 2.739 122.686 119.950 -0.004 0.000 2.120 62 F HA -0.189 4.339 4.527 0.002 0.000 0.300 62 F C 2.063 177.838 175.800 -0.041 0.000 1.095 62 F CA 1.221 59.210 58.000 -0.020 0.000 1.249 62 F CB -0.664 38.319 39.000 -0.028 0.000 0.995 62 F HN -0.020 nan 8.300 nan 0.000 0.480 63 V N 1.241 121.044 119.914 -0.185 0.000 2.261 63 V HA -0.340 3.780 4.120 0.001 0.000 0.246 63 V C 2.318 178.235 176.094 -0.295 0.000 1.047 63 V CA 2.254 64.311 62.300 -0.405 0.000 1.015 63 V CB -0.925 30.567 31.823 -0.553 0.000 0.642 63 V HN 0.402 nan 8.190 nan 0.000 0.446 64 N N 0.425 119.052 118.700 -0.122 0.000 2.104 64 N HA -0.208 4.533 4.740 0.001 0.000 0.190 64 N C 1.730 177.227 175.510 -0.020 0.000 1.024 64 N CA 1.878 54.910 53.050 -0.031 0.000 0.853 64 N CB -0.507 37.988 38.487 0.013 0.000 1.008 64 N HN 0.619 nan 8.380 nan 0.000 0.424 65 D N 1.321 121.682 120.400 -0.066 0.000 2.104 65 D HA -0.106 4.535 4.640 0.001 0.000 0.194 65 D C 1.919 178.163 176.300 -0.093 0.000 0.994 65 D CA 0.871 54.836 54.000 -0.058 0.000 0.830 65 D CB -0.175 40.597 40.800 -0.048 0.000 0.959 65 D HN -0.011 nan 8.370 nan 0.000 0.452 66 V N 0.227 119.994 119.914 -0.245 0.000 2.358 66 V HA -0.153 3.968 4.120 0.001 0.000 0.246 66 V C 2.390 178.415 176.094 -0.115 0.000 1.047 66 V CA 1.685 63.825 62.300 -0.267 0.000 1.035 66 V CB -0.888 30.609 31.823 -0.544 0.000 0.658 66 V HN 0.237 nan 8.190 nan 0.000 0.452 67 F N 1.144 120.960 119.950 -0.223 0.000 2.095 67 F HA -0.261 4.267 4.527 0.001 0.000 0.298 67 F C 2.431 178.178 175.800 -0.089 0.000 1.104 67 F CA 2.254 60.171 58.000 -0.139 0.000 1.232 67 F CB 0.026 38.964 39.000 -0.102 0.000 0.987 67 F HN 0.170 nan 8.300 nan 0.000 0.475 68 E N 0.047 120.438 120.200 0.319 0.000 2.031 68 E HA -0.231 4.120 4.350 0.001 0.000 0.193 68 E C 2.276 178.907 176.600 0.052 0.000 0.994 68 E CA 1.578 58.096 56.400 0.197 0.000 0.800 68 E CB -0.178 29.586 29.700 0.107 0.000 0.752 68 E HN 0.380 nan 8.360 nan 0.000 0.447 69 R N 0.258 120.761 120.500 0.005 0.000 2.091 69 R HA -0.145 4.196 4.340 0.001 0.000 0.238 69 R C 2.398 178.665 176.300 -0.056 0.000 1.136 69 R CA 1.273 57.358 56.100 -0.025 0.000 0.959 69 R CB -0.413 29.866 30.300 -0.035 0.000 0.856 69 R HN 0.280 nan 8.270 nan 0.000 0.437 70 I N 0.406 120.915 120.570 -0.100 0.000 2.193 70 I HA -0.176 3.994 4.170 0.001 0.000 0.240 70 I C 2.714 178.735 176.117 -0.160 0.000 1.084 70 I CA 1.014 62.230 61.300 -0.140 0.000 1.365 70 I CB -0.601 37.284 38.000 -0.192 0.000 1.064 70 I HN 0.121 nan 8.210 nan 0.000 0.410 71 A N 1.421 124.113 122.820 -0.213 0.000 1.892 71 A HA -0.195 4.126 4.320 0.001 0.000 0.218 71 A C 2.438 179.970 177.584 -0.085 0.000 1.188 71 A CA 2.260 54.186 52.037 -0.184 0.000 0.631 71 A CB -1.603 17.302 19.000 -0.158 0.000 0.822 71 A HN 0.479 nan 8.150 nan 0.000 0.447 72 G N -0.754 108.020 108.800 -0.043 0.000 2.459 72 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 72 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 72 G C 1.470 176.336 174.900 -0.057 0.000 1.183 72 G CA 1.088 46.171 45.100 -0.029 0.000 0.776 72 G HN 0.465 nan 8.290 nan 0.000 0.552 73 E N 0.787 120.950 120.200 -0.061 0.000 2.058 73 E HA -0.139 4.212 4.350 0.001 0.000 0.194 73 E C 2.984 179.526 176.600 -0.096 0.000 0.997 73 E CA 1.145 57.506 56.400 -0.066 0.000 0.801 73 E CB -0.599 29.073 29.700 -0.047 0.000 0.746 73 E HN 0.330 nan 8.360 nan 0.000 0.450 74 A N 0.717 123.476 122.820 -0.100 0.000 1.883 74 A HA -0.225 4.096 4.320 0.001 0.000 0.217 74 A C 2.453 179.956 177.584 -0.136 0.000 1.186 74 A CA 2.248 54.218 52.037 -0.112 0.000 0.624 74 A CB -0.902 18.025 19.000 -0.122 0.000 0.822 74 A HN 0.287 nan 8.150 nan 0.000 0.444 75 S N -0.677 114.949 115.700 -0.124 0.000 2.365 75 S HA -0.250 4.221 4.470 0.001 0.000 0.225 75 S C 2.200 176.706 174.600 -0.157 0.000 1.039 75 S CA 1.897 60.020 58.200 -0.128 0.000 1.033 75 S CB -0.326 62.847 63.200 -0.046 0.000 0.887 75 S HN 0.636 nan 8.310 nan 0.000 0.447 76 R N -0.050 120.321 120.500 -0.216 0.000 2.066 76 R HA 0.015 4.355 4.340 0.001 0.000 0.232 76 R C 2.238 178.104 176.300 -0.722 0.000 1.131 76 R CA 1.171 56.956 56.100 -0.524 0.000 0.955 76 R CB -0.578 29.306 30.300 -0.693 0.000 0.851 76 R HN 0.290 nan 8.270 nan 0.000 0.432 77 L N 1.080 122.072 121.223 -0.385 0.000 1.991 77 L HA -0.298 4.043 4.340 0.001 0.000 0.221 77 L C 2.433 179.249 176.870 -0.090 0.000 1.079 77 L CA 2.269 57.029 54.840 -0.133 0.000 0.778 77 L CB -1.465 40.553 42.059 -0.068 0.000 0.893 77 L HN 0.253 nan 8.230 nan 0.000 0.437 78 A N -1.278 121.450 122.820 -0.154 0.000 1.859 78 A HA -0.300 4.021 4.320 0.001 0.000 0.218 78 A C 2.153 179.657 177.584 -0.134 0.000 1.209 78 A CA 2.060 53.996 52.037 -0.168 0.000 0.639 78 A CB -1.048 17.789 19.000 -0.272 0.000 0.835 78 A HN 0.624 nan 8.150 nan 0.000 0.450 79 H N -1.537 117.476 119.070 -0.095 0.000 2.265 79 H HA -0.222 4.335 4.556 0.001 0.000 0.293 79 H C 2.086 177.468 175.328 0.091 0.000 1.089 79 H CA 2.071 58.095 56.048 -0.039 0.000 1.244 79 H CB -0.929 28.776 29.762 -0.096 0.000 1.355 79 H HN 0.773 nan 8.280 nan 0.000 0.485 80 Y N 0.696 121.072 120.300 0.126 0.000 2.228 80 Y HA -0.196 4.355 4.550 0.001 0.000 0.285 80 Y C 1.618 177.540 175.900 0.038 0.000 1.178 80 Y CA 0.570 58.709 58.100 0.064 0.000 1.202 80 Y CB 0.052 38.537 38.460 0.041 0.000 0.974 80 Y HN 0.249 nan 8.280 nan 0.000 0.527 81 N N 0.161 118.972 118.700 0.185 0.000 2.273 81 N HA 0.035 4.776 4.740 0.001 0.000 0.231 81 N C -0.533 175.015 175.510 0.063 0.000 1.134 81 N CA 0.139 53.248 53.050 0.098 0.000 0.856 81 N CB 0.335 38.863 38.487 0.067 0.000 1.068 81 N HN 0.220 nan 8.380 nan 0.000 0.510 82 K N 1.001 121.450 120.400 0.081 0.000 3.490 82 K HA -0.219 4.101 4.320 0.001 0.000 0.273 82 K C -0.417 176.198 176.600 0.025 0.000 0.916 82 K CA 0.779 57.102 56.287 0.060 0.000 0.718 82 K CB -0.899 31.633 32.500 0.052 0.000 1.477 82 K HN 0.354 nan 8.250 nan 0.000 0.452 83 R N -0.851 119.647 120.500 -0.003 0.000 2.698 83 R HA 0.227 4.567 4.340 0.001 0.000 0.275 83 R C 0.282 176.538 176.300 -0.074 0.000 1.001 83 R CA -0.610 55.473 56.100 -0.029 0.000 0.896 83 R CB 1.581 31.865 30.300 -0.027 0.000 1.218 83 R HN 0.083 nan 8.270 nan 0.000 0.462 84 S N -0.262 115.401 115.700 -0.061 0.000 2.556 84 S HA 0.057 4.528 4.470 0.001 0.000 0.216 84 S C 0.173 174.723 174.600 -0.084 0.000 0.970 84 S CA -0.058 58.097 58.200 -0.076 0.000 0.912 84 S CB 0.521 63.698 63.200 -0.038 0.000 0.790 84 S HN 0.608 nan 8.310 nan 0.000 0.504 85 T N 1.801 116.309 114.554 -0.078 0.000 2.841 85 T HA 0.568 4.919 4.350 0.001 0.000 0.283 85 T C -0.426 174.226 174.700 -0.079 0.000 1.000 85 T CA -0.468 61.591 62.100 -0.067 0.000 0.977 85 T CB 1.656 70.498 68.868 -0.043 0.000 0.979 85 T HN 0.072 nan 8.240 nan 0.000 0.446 86 I N 3.964 124.486 120.570 -0.081 0.000 2.282 86 I HA 0.229 4.400 4.170 0.001 0.000 0.290 86 I C 1.234 177.309 176.117 -0.071 0.000 1.090 86 I CA -0.390 60.859 61.300 -0.086 0.000 1.231 86 I CB 0.478 38.420 38.000 -0.096 0.000 1.434 86 I HN 0.783 nan 8.210 nan 0.000 0.487 87 T N 0.962 115.479 114.554 -0.062 0.000 2.862 87 T HA 0.160 4.510 4.350 0.001 0.000 0.276 87 T C 1.459 176.123 174.700 -0.060 0.000 0.974 87 T CA -0.112 61.958 62.100 -0.051 0.000 0.966 87 T CB 1.552 70.398 68.868 -0.036 0.000 1.072 87 T HN 0.550 nan 8.240 nan 0.000 0.538 88 S N 0.292 115.961 115.700 -0.053 0.000 2.420 88 S HA -0.241 4.230 4.470 0.001 0.000 0.237 88 S C 2.068 176.639 174.600 -0.049 0.000 1.023 88 S CA 1.262 59.428 58.200 -0.057 0.000 0.991 88 S CB -0.775 62.400 63.200 -0.043 0.000 0.792 88 S HN 0.865 nan 8.310 nan 0.000 0.488 89 R N 1.269 121.746 120.500 -0.038 0.000 2.062 89 R HA -0.071 4.270 4.340 0.001 0.000 0.231 89 R C 2.234 178.511 176.300 -0.039 0.000 1.136 89 R CA 1.647 57.728 56.100 -0.032 0.000 0.948 89 R CB -0.454 29.833 30.300 -0.023 0.000 0.845 89 R HN 0.380 nan 8.270 nan 0.000 0.430 90 E N 0.627 120.799 120.200 -0.047 0.000 2.049 90 E HA -0.211 4.140 4.350 0.001 0.000 0.198 90 E C 1.890 178.449 176.600 -0.068 0.000 1.007 90 E CA 1.797 58.163 56.400 -0.057 0.000 0.809 90 E CB -0.204 29.453 29.700 -0.072 0.000 0.749 90 E HN 0.300 nan 8.360 nan 0.000 0.450 91 I N 0.976 121.496 120.570 -0.083 0.000 2.194 91 I HA -0.321 3.849 4.170 0.001 0.000 0.246 91 I C 2.460 178.530 176.117 -0.079 0.000 1.093 91 I CA 1.545 62.785 61.300 -0.100 0.000 1.355 91 I CB -1.303 36.626 38.000 -0.118 0.000 1.046 91 I HN 0.308 nan 8.210 nan 0.000 0.413 92 Q N 0.425 120.189 119.800 -0.060 0.000 1.975 92 Q HA -0.274 4.067 4.340 0.001 0.000 0.205 92 Q C 2.337 178.314 176.000 -0.038 0.000 0.990 92 Q CA 3.244 59.020 55.803 -0.045 0.000 0.845 92 Q CB -0.278 28.440 28.738 -0.033 0.000 0.913 92 Q HN 0.497 nan 8.270 nan 0.000 0.420 93 T N -0.627 113.908 114.554 -0.032 0.000 2.803 93 T HA -0.143 4.208 4.350 0.001 0.000 0.269 93 T C 1.735 176.421 174.700 -0.023 0.000 1.052 93 T CA 1.656 63.743 62.100 -0.021 0.000 1.136 93 T CB -0.478 68.385 68.868 -0.010 0.000 0.864 93 T HN 0.468 nan 8.240 nan 0.000 0.467 94 A N 0.901 123.699 122.820 -0.037 0.000 1.884 94 A HA -0.086 4.235 4.320 0.001 0.000 0.219 94 A C 2.663 180.222 177.584 -0.043 0.000 1.197 94 A CA 2.345 54.355 52.037 -0.045 0.000 0.637 94 A CB -1.365 17.591 19.000 -0.073 0.000 0.827 94 A HN 0.486 nan 8.150 nan 0.000 0.450 95 V N -0.109 119.774 119.914 -0.050 0.000 2.380 95 V HA -0.301 3.820 4.120 0.001 0.000 0.251 95 V C 2.640 178.719 176.094 -0.025 0.000 1.063 95 V CA 2.385 64.659 62.300 -0.042 0.000 1.055 95 V CB -0.820 30.976 31.823 -0.044 0.000 0.657 95 V HN 0.529 nan 8.190 nan 0.000 0.455 96 R N -0.785 119.703 120.500 -0.021 0.000 2.148 96 R HA 0.033 4.374 4.340 0.001 0.000 0.223 96 R C 2.160 178.456 176.300 -0.007 0.000 1.088 96 R CA 0.934 57.026 56.100 -0.014 0.000 0.985 96 R CB -0.197 30.095 30.300 -0.013 0.000 0.880 96 R HN 0.445 nan 8.270 nan 0.000 0.451 97 L N -0.176 121.043 121.223 -0.006 0.000 2.162 97 L HA -0.073 4.268 4.340 0.001 0.000 0.205 97 L C 2.131 179.000 176.870 -0.000 0.000 1.086 97 L CA 0.578 55.419 54.840 0.002 0.000 0.778 97 L CB -0.146 41.920 42.059 0.011 0.000 0.928 97 L HN 0.101 nan 8.230 nan 0.000 0.446 98 L N -0.651 120.566 121.223 -0.009 0.000 2.240 98 L HA 0.080 4.421 4.340 0.001 0.000 0.211 98 L C 0.528 177.398 176.870 -0.001 0.000 1.106 98 L CA 0.890 55.725 54.840 -0.009 0.000 0.793 98 L CB 0.317 42.361 42.059 -0.025 0.000 0.927 98 L HN 0.051 nan 8.230 nan 0.000 0.446 99 L N -0.254 120.969 121.223 -0.000 0.000 2.334 99 L HA 0.415 4.756 4.340 0.001 0.000 0.273 99 L C -2.135 174.741 176.870 0.010 0.000 1.013 99 L CA -2.097 52.749 54.840 0.010 0.000 0.816 99 L CB 0.949 43.014 42.059 0.011 0.000 1.278 99 L HN -0.176 nan 8.230 nan 0.000 0.431 100 P HA 0.090 nan 4.420 nan 0.000 0.270 100 P C 0.941 178.245 177.300 0.008 0.000 1.242 100 P CA 0.067 63.176 63.100 0.014 0.000 0.768 100 P CB 1.074 32.787 31.700 0.022 0.000 0.820 101 G N 3.984 112.782 108.800 -0.002 0.000 3.337 101 G HA2 -0.443 3.517 3.960 0.001 0.000 0.361 101 G HA3 -0.443 3.517 3.960 0.001 0.000 0.361 101 G C 1.458 176.340 174.900 -0.031 0.000 1.882 101 G CA 1.597 46.688 45.100 -0.015 0.000 2.098 101 G HN 0.490 nan 8.290 nan 0.000 0.998 102 E N -0.332 119.858 120.200 -0.018 0.000 2.086 102 E HA 0.158 4.509 4.350 0.001 0.000 0.190 102 E C 2.534 179.130 176.600 -0.007 0.000 0.975 102 E CA 0.574 56.951 56.400 -0.039 0.000 0.813 102 E CB -0.397 29.314 29.700 0.017 0.000 0.768 102 E HN 0.346 nan 8.360 nan 0.000 0.457 103 L N 0.192 121.450 121.223 0.058 0.000 2.093 103 L HA 0.072 4.413 4.340 0.001 0.000 0.208 103 L C 2.061 178.972 176.870 0.069 0.000 1.085 103 L CA 1.724 56.628 54.840 0.107 0.000 0.755 103 L CB -0.985 41.124 42.059 0.083 0.000 0.904 103 L HN 0.164 nan 8.230 nan 0.000 0.435 104 A N -0.850 121.983 122.820 0.021 0.000 1.883 104 A HA -0.276 4.045 4.320 0.001 0.000 0.217 104 A C 2.430 180.002 177.584 -0.021 0.000 1.186 104 A CA 2.002 54.039 52.037 -0.000 0.000 0.624 104 A CB -0.544 18.449 19.000 -0.012 0.000 0.822 104 A HN 0.383 nan 8.150 nan 0.000 0.444 105 K N -1.234 119.121 120.400 -0.075 0.000 2.001 105 K HA -0.245 4.076 4.320 0.001 0.000 0.214 105 K C 1.960 178.483 176.600 -0.129 0.000 1.050 105 K CA 2.175 58.376 56.287 -0.144 0.000 0.934 105 K CB -0.387 31.958 32.500 -0.258 0.000 0.718 105 K HN 0.756 nan 8.250 nan 0.000 0.443 106 H N -0.463 118.609 119.070 0.004 0.000 2.319 106 H HA -0.124 4.432 4.556 0.001 0.000 0.299 106 H C 2.016 177.346 175.328 0.002 0.000 1.092 106 H CA 1.440 57.491 56.048 0.005 0.000 1.302 106 H CB -0.126 29.641 29.762 0.008 0.000 1.373 106 H HN 0.363 nan 8.280 nan 0.000 0.497 107 A N 0.601 123.491 122.820 0.117 0.000 1.892 107 A HA -0.213 4.108 4.320 0.001 0.000 0.218 107 A C 2.603 180.202 177.584 0.026 0.000 1.188 107 A CA 2.094 54.165 52.037 0.056 0.000 0.631 107 A CB -1.026 17.993 19.000 0.033 0.000 0.822 107 A HN 0.249 nan 8.150 nan 0.000 0.447 108 V N -0.541 119.380 119.914 0.011 0.000 2.332 108 V HA -0.240 3.881 4.120 0.001 0.000 0.248 108 V C 2.677 178.776 176.094 0.009 0.000 1.055 108 V CA 2.159 64.458 62.300 -0.002 0.000 1.038 108 V CB -1.087 30.728 31.823 -0.013 0.000 0.651 108 V HN 0.585 nan 8.190 nan 0.000 0.450 109 S N -0.270 115.443 115.700 0.023 0.000 2.482 109 S HA -0.270 4.201 4.470 0.001 0.000 0.226 109 S C 2.021 176.642 174.600 0.034 0.000 1.048 109 S CA 1.944 60.166 58.200 0.035 0.000 1.158 109 S CB -0.459 62.783 63.200 0.070 0.000 1.130 109 S HN 0.677 nan 8.310 nan 0.000 0.413 110 E N 0.377 120.604 120.200 0.045 0.000 2.169 110 E HA -0.184 4.167 4.350 0.001 0.000 0.202 110 E C 2.136 178.745 176.600 0.016 0.000 1.016 110 E CA 1.291 57.711 56.400 0.032 0.000 0.817 110 E CB -0.897 28.824 29.700 0.034 0.000 0.736 110 E HN 0.614 nan 8.360 nan 0.000 0.462 111 G N 1.145 109.949 108.800 0.007 0.000 2.453 111 G HA2 -0.273 3.688 3.960 0.001 0.000 0.215 111 G HA3 -0.273 3.688 3.960 0.001 0.000 0.215 111 G C 1.695 176.593 174.900 -0.003 0.000 1.201 111 G CA 1.686 46.781 45.100 -0.010 0.000 0.784 111 G HN 0.266 nan 8.290 nan 0.000 0.545 112 T N 0.530 115.086 114.554 0.003 0.000 2.788 112 T HA -0.071 4.280 4.350 0.001 0.000 0.268 112 T C 2.113 176.825 174.700 0.020 0.000 1.044 112 T CA 1.512 63.618 62.100 0.009 0.000 1.139 112 T CB -0.117 68.756 68.868 0.008 0.000 0.867 112 T HN 0.403 nan 8.240 nan 0.000 0.454 113 K N 1.515 121.929 120.400 0.023 0.000 1.969 113 K HA -0.090 4.231 4.320 0.001 0.000 0.216 113 K C 2.618 179.242 176.600 0.040 0.000 1.048 113 K CA 1.471 57.777 56.287 0.031 0.000 0.948 113 K CB -0.534 31.984 32.500 0.031 0.000 0.726 113 K HN 0.241 nan 8.250 nan 0.000 0.442 114 A N 0.682 123.524 122.820 0.036 0.000 1.986 114 A HA -0.129 4.192 4.320 0.001 0.000 0.220 114 A C 2.261 179.890 177.584 0.074 0.000 1.171 114 A CA 1.825 53.890 52.037 0.047 0.000 0.640 114 A CB -0.669 18.344 19.000 0.022 0.000 0.811 114 A HN 0.253 nan 8.150 nan 0.000 0.451 115 V N -0.015 119.930 119.914 0.052 0.000 2.270 115 V HA -0.240 3.881 4.120 0.001 0.000 0.245 115 V C 2.828 179.004 176.094 0.137 0.000 1.043 115 V CA 2.518 64.867 62.300 0.081 0.000 1.014 115 V CB -1.374 30.468 31.823 0.032 0.000 0.645 115 V HN 0.692 nan 8.190 nan 0.000 0.447 116 T N -0.487 114.116 114.554 0.082 0.000 2.720 116 T HA -0.289 4.062 4.350 0.001 0.000 0.268 116 T C 1.897 176.638 174.700 0.069 0.000 1.037 116 T CA 1.759 63.898 62.100 0.066 0.000 1.144 116 T CB -0.285 68.608 68.868 0.040 0.000 0.864 116 T HN 0.393 nan 8.240 nan 0.000 0.444 117 K N -0.115 120.331 120.400 0.076 0.000 2.147 117 K HA -0.151 4.170 4.320 0.001 0.000 0.205 117 K C 2.203 178.858 176.600 0.093 0.000 1.049 117 K CA 1.078 57.407 56.287 0.069 0.000 0.936 117 K CB -0.255 32.286 32.500 0.068 0.000 0.722 117 K HN 0.476 nan 8.250 nan 0.000 0.446 118 Y N 1.433 121.736 120.300 0.005 0.000 2.133 118 Y HA -0.188 4.363 4.550 0.001 0.000 0.287 118 Y C 2.151 178.053 175.900 0.003 0.000 1.134 118 Y CA 2.300 60.403 58.100 0.004 0.000 1.133 118 Y CB -0.624 37.838 38.460 0.002 0.000 0.987 118 Y HN 0.127 nan 8.280 nan 0.000 0.502 119 T N -2.051 112.504 114.554 0.002 0.000 3.051 119 T HA -0.083 4.268 4.350 0.001 0.000 0.269 119 T C 1.919 176.558 174.700 -0.103 0.000 1.127 119 T CA 1.004 63.045 62.100 -0.097 0.000 1.107 119 T CB -0.487 68.398 68.868 0.030 0.000 0.898 119 T HN 0.261 nan 8.240 nan 0.000 0.517 120 S N 1.878 117.536 115.700 -0.069 0.000 2.343 120 S HA 0.321 4.792 4.470 0.001 0.000 0.212 120 S C 1.607 176.151 174.600 -0.093 0.000 1.033 120 S CA 0.533 58.699 58.200 -0.057 0.000 1.004 120 S CB -0.698 62.487 63.200 -0.024 0.000 0.977 120 S HN 0.852 nan 8.310 nan 0.000 0.427 121 A N 1.633 124.387 122.820 -0.109 0.000 2.429 121 A HA 0.490 4.811 4.320 0.001 0.000 0.242 121 A C 0.331 177.796 177.584 -0.197 0.000 1.088 121 A CA 0.226 52.191 52.037 -0.120 0.000 0.784 121 A CB 0.211 19.161 19.000 -0.084 0.000 1.038 121 A HN 0.453 nan 8.150 nan 0.000 0.501 122 K N 0.000 120.314 120.400 -0.144 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 122 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543