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 3o62_1_H 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 -0.009 0.000 0.988 28 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 28 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 29 T N 0.917 115.465 114.554 -0.010 0.000 3.111 29 T HA 0.180 4.531 4.350 0.001 0.000 0.236 29 T C -0.138 174.555 174.700 -0.011 0.000 0.984 29 T CA -0.010 62.085 62.100 -0.009 0.000 1.195 29 T CB -0.114 68.750 68.868 -0.008 0.000 0.929 29 T HN 0.681 nan 8.240 nan 0.000 0.431 30 R N 1.781 122.272 120.500 -0.014 0.000 1.884 30 R HA -0.139 4.201 4.340 0.001 0.000 0.377 30 R C -1.563 174.726 176.300 -0.019 0.000 1.211 30 R CA 0.480 56.569 56.100 -0.019 0.000 1.026 30 R CB -0.784 29.504 30.300 -0.020 0.000 3.052 30 R HN 0.346 nan 8.270 nan 0.000 0.489 31 K N 4.203 124.591 120.400 -0.020 0.000 2.540 31 K HA 0.106 4.426 4.320 0.001 0.000 0.218 31 K C -0.411 176.174 176.600 -0.026 0.000 1.017 31 K CA -0.526 55.750 56.287 -0.017 0.000 1.029 31 K CB 1.035 33.531 32.500 -0.007 0.000 1.348 31 K HN 0.528 nan 8.250 nan 0.000 0.508 32 E N 1.364 121.539 120.200 -0.042 0.000 2.417 32 E HA 0.046 4.396 4.350 0.001 0.000 0.261 32 E C 0.084 176.639 176.600 -0.074 0.000 1.000 32 E CA -0.173 56.186 56.400 -0.068 0.000 0.919 32 E CB 0.752 30.396 29.700 -0.094 0.000 0.955 32 E HN 0.400 nan 8.360 nan 0.000 0.455 33 S N 2.763 118.424 115.700 -0.064 0.000 3.206 33 S HA 0.331 4.801 4.470 0.001 0.000 0.261 33 S C 0.096 174.655 174.600 -0.068 0.000 1.020 33 S CA -0.648 57.553 58.200 0.001 0.000 1.078 33 S CB 0.176 63.420 63.200 0.074 0.000 1.301 33 S HN 0.646 nan 8.310 nan 0.000 0.677 34 Y N -0.629 119.759 120.300 0.146 0.000 2.476 34 Y HA 0.516 5.067 4.550 0.001 0.000 0.261 34 Y C 2.441 178.483 175.900 0.236 0.000 1.077 34 Y CA -0.079 58.206 58.100 0.309 0.000 1.240 34 Y CB -0.157 38.439 38.460 0.227 0.000 1.317 34 Y HN 0.725 nan 8.280 nan 0.000 0.540 35 A N 1.393 124.358 122.820 0.241 0.000 1.985 35 A HA -0.318 4.002 4.320 0.001 0.000 0.223 35 A C 2.103 179.733 177.584 0.078 0.000 1.189 35 A CA 2.616 54.741 52.037 0.146 0.000 0.658 35 A CB -1.219 17.824 19.000 0.072 0.000 0.820 35 A HN 0.672 nan 8.150 nan 0.000 0.464 36 I N -3.506 117.004 120.570 -0.100 0.000 2.179 36 I HA -0.263 3.907 4.170 0.001 0.000 0.242 36 I C 2.289 178.310 176.117 -0.161 0.000 1.088 36 I CA 2.013 63.165 61.300 -0.246 0.000 1.357 36 I CB -0.590 37.112 38.000 -0.496 0.000 1.051 36 I HN 0.330 nan 8.210 nan 0.000 0.409 37 Y N 1.033 121.414 120.300 0.134 0.000 2.243 37 Y HA 0.042 4.592 4.550 0.001 0.000 0.293 37 Y C 2.665 178.652 175.900 0.146 0.000 1.124 37 Y CA 1.106 59.289 58.100 0.139 0.000 1.159 37 Y CB -1.225 37.332 38.460 0.162 0.000 1.008 37 Y HN -0.037 nan 8.280 nan 0.000 0.527 38 V N -0.476 119.637 119.914 0.332 0.000 2.324 38 V HA -0.358 3.763 4.120 0.001 0.000 0.250 38 V C 1.998 178.200 176.094 0.181 0.000 1.060 38 V CA 2.138 64.576 62.300 0.229 0.000 1.042 38 V CB -0.902 31.052 31.823 0.219 0.000 0.650 38 V HN 0.418 nan 8.190 nan 0.000 0.450 39 Y N 0.613 120.957 120.300 0.074 0.000 2.263 39 Y HA -0.146 4.404 4.550 0.001 0.000 0.292 39 Y C 2.511 178.439 175.900 0.047 0.000 1.130 39 Y CA 1.613 59.740 58.100 0.045 0.000 1.179 39 Y CB -0.120 38.351 38.460 0.019 0.000 0.998 39 Y HN 0.161 nan 8.280 nan 0.000 0.532 40 K N -0.506 120.003 120.400 0.182 0.000 2.020 40 K HA -0.206 4.115 4.320 0.001 0.000 0.212 40 K C 1.901 178.531 176.600 0.049 0.000 1.050 40 K CA 2.377 58.735 56.287 0.117 0.000 0.929 40 K CB -0.650 31.935 32.500 0.142 0.000 0.714 40 K HN 0.358 nan 8.250 nan 0.000 0.443 41 V N -0.279 119.672 119.914 0.062 0.000 2.809 41 V HA -0.120 4.001 4.120 0.001 0.000 0.256 41 V C 2.012 178.087 176.094 -0.033 0.000 1.080 41 V CA 1.009 63.324 62.300 0.024 0.000 1.102 41 V CB -0.588 31.265 31.823 0.050 0.000 0.705 41 V HN 0.148 nan 8.190 nan 0.000 0.475 42 L N 0.597 121.776 121.223 -0.073 0.000 2.027 42 L HA 0.025 4.366 4.340 0.001 0.000 0.206 42 L C 2.358 179.133 176.870 -0.159 0.000 1.074 42 L CA 1.888 56.644 54.840 -0.139 0.000 0.745 42 L CB -0.945 40.957 42.059 -0.261 0.000 0.898 42 L HN 0.155 nan 8.230 nan 0.000 0.433 43 K N -0.393 119.889 120.400 -0.195 0.000 2.432 43 K HA -0.080 4.240 4.320 0.001 0.000 0.196 43 K C 1.958 178.517 176.600 -0.069 0.000 1.038 43 K CA 0.694 56.903 56.287 -0.131 0.000 0.986 43 K CB -0.103 32.330 32.500 -0.113 0.000 0.782 43 K HN 0.567 nan 8.250 nan 0.000 0.485 44 Q N 0.823 120.586 119.800 -0.063 0.000 2.378 44 Q HA -0.065 4.276 4.340 0.001 0.000 0.205 44 Q C 1.667 177.609 176.000 -0.096 0.000 0.954 44 Q CA 0.703 56.474 55.803 -0.052 0.000 0.901 44 Q CB 0.433 29.156 28.738 -0.026 0.000 0.981 44 Q HN 0.193 nan 8.270 nan 0.000 0.483 45 V N -4.161 115.663 119.914 -0.151 0.000 3.048 45 V HA 0.208 4.329 4.120 0.001 0.000 0.241 45 V C -0.048 175.730 176.094 -0.527 0.000 1.129 45 V CA 0.241 62.353 62.300 -0.314 0.000 1.128 45 V CB 0.129 31.755 31.823 -0.329 0.000 0.849 45 V HN 0.168 nan 8.190 nan 0.000 0.475 46 H N 1.190 120.225 119.070 -0.058 0.000 3.092 46 H HA 0.488 5.044 4.556 0.001 0.000 0.308 46 H C -2.505 172.779 175.328 -0.073 0.000 1.047 46 H CA -1.369 54.645 56.048 -0.057 0.000 1.466 46 H CB 2.004 31.732 29.762 -0.058 0.000 1.597 46 H HN 0.117 nan 8.280 nan 0.000 0.512 47 P HA -0.069 nan 4.420 nan 0.000 0.222 47 P C 0.069 177.379 177.300 0.017 0.000 1.153 47 P CA 0.867 63.972 63.100 0.008 0.000 0.798 47 P CB 0.541 32.248 31.700 0.010 0.000 0.796 48 D N -0.005 120.415 120.400 0.034 0.000 3.133 48 D HA 0.226 4.867 4.640 0.001 0.000 0.288 48 D C -0.400 175.905 176.300 0.007 0.000 1.346 48 D CA 0.386 54.399 54.000 0.022 0.000 0.934 48 D CB 0.138 40.950 40.800 0.021 0.000 1.042 48 D HN -0.003 nan 8.370 nan 0.000 0.506 49 T N -0.846 113.707 114.554 -0.002 0.000 3.435 49 T HA 0.469 4.820 4.350 0.001 0.000 0.344 49 T C 0.429 175.107 174.700 -0.037 0.000 1.211 49 T CA -0.804 61.280 62.100 -0.027 0.000 1.104 49 T CB 2.066 70.897 68.868 -0.061 0.000 1.196 49 T HN 0.156 nan 8.240 nan 0.000 0.471 50 G N 1.335 110.138 108.800 0.005 0.000 2.945 50 G HA2 0.918 4.879 3.960 0.001 0.000 0.156 50 G HA3 0.918 4.879 3.960 0.001 0.000 0.156 50 G C -0.814 174.127 174.900 0.069 0.000 1.375 50 G CA -0.626 44.516 45.100 0.070 0.000 1.039 50 G HN 0.826 nan 8.290 nan 0.000 0.586 51 I N -1.444 119.211 120.570 0.142 0.000 2.800 51 I HA 0.368 4.538 4.170 0.001 0.000 0.294 51 I C -0.206 175.968 176.117 0.095 0.000 1.538 51 I CA -0.628 60.738 61.300 0.111 0.000 1.010 51 I CB 2.025 40.110 38.000 0.143 0.000 1.381 51 I HN 0.619 nan 8.210 nan 0.000 0.462 52 S N 2.092 117.828 115.700 0.060 0.000 2.608 52 S HA 0.197 4.667 4.470 0.001 0.000 0.261 52 S C 1.260 175.890 174.600 0.050 0.000 1.314 52 S CA 0.378 58.605 58.200 0.045 0.000 0.992 52 S CB 1.246 64.464 63.200 0.030 0.000 0.935 52 S HN 0.763 nan 8.310 nan 0.000 0.564 53 S N 1.925 117.646 115.700 0.036 0.000 2.425 53 S HA 0.054 4.524 4.470 0.001 0.000 0.225 53 S C 1.733 176.354 174.600 0.036 0.000 1.024 53 S CA 0.575 58.795 58.200 0.033 0.000 0.951 53 S CB -0.362 62.850 63.200 0.019 0.000 0.796 53 S HN 0.749 nan 8.310 nan 0.000 0.498 54 K N 1.187 121.606 120.400 0.031 0.000 2.103 54 K HA 0.175 4.496 4.320 0.001 0.000 0.204 54 K C 2.287 178.908 176.600 0.035 0.000 1.052 54 K CA 0.936 57.241 56.287 0.030 0.000 0.945 54 K CB -0.458 32.056 32.500 0.023 0.000 0.722 54 K HN 0.470 nan 8.250 nan 0.000 0.443 55 A N 0.732 123.573 122.820 0.035 0.000 1.969 55 A HA -0.156 4.164 4.320 0.001 0.000 0.218 55 A C 1.970 179.583 177.584 0.048 0.000 1.169 55 A CA 1.256 53.314 52.037 0.034 0.000 0.635 55 A CB -0.380 18.636 19.000 0.027 0.000 0.810 55 A HN 0.346 nan 8.150 nan 0.000 0.445 56 M N -0.206 119.432 119.600 0.063 0.000 2.117 56 M HA -0.055 4.425 4.480 0.001 0.000 0.262 56 M C 2.201 178.552 176.300 0.085 0.000 1.065 56 M CA 2.087 57.437 55.300 0.083 0.000 1.114 56 M CB -0.828 31.825 32.600 0.087 0.000 1.361 56 M HN 0.317 nan 8.290 nan 0.000 0.408 57 S N -0.141 115.601 115.700 0.070 0.000 2.370 57 S HA -0.109 4.361 4.470 0.001 0.000 0.226 57 S C 1.878 176.526 174.600 0.079 0.000 1.033 57 S CA 1.640 59.882 58.200 0.071 0.000 1.011 57 S CB -0.486 62.746 63.200 0.054 0.000 0.852 57 S HN 0.579 nan 8.310 nan 0.000 0.457 58 I N 0.479 121.091 120.570 0.070 0.000 2.202 58 I HA -0.166 4.004 4.170 0.001 0.000 0.242 58 I C 2.512 178.692 176.117 0.105 0.000 1.091 58 I CA 1.236 62.581 61.300 0.075 0.000 1.368 58 I CB -0.290 37.739 38.000 0.047 0.000 1.058 58 I HN 0.330 nan 8.210 nan 0.000 0.410 59 M N 0.678 120.329 119.600 0.086 0.000 2.117 59 M HA -0.233 4.248 4.480 0.001 0.000 0.262 59 M C 2.027 178.425 176.300 0.164 0.000 1.065 59 M CA 1.732 57.091 55.300 0.099 0.000 1.114 59 M CB -0.797 31.843 32.600 0.067 0.000 1.361 59 M HN 0.185 nan 8.290 nan 0.000 0.408 60 N N -0.854 117.931 118.700 0.142 0.000 2.084 60 N HA -0.119 4.621 4.740 0.001 0.000 0.190 60 N C 1.551 177.135 175.510 0.123 0.000 1.030 60 N CA 1.751 54.890 53.050 0.148 0.000 0.849 60 N CB -0.049 38.538 38.487 0.167 0.000 1.012 60 N HN 0.331 nan 8.380 nan 0.000 0.423 61 S N 0.314 116.089 115.700 0.126 0.000 2.400 61 S HA -0.123 4.348 4.470 0.001 0.000 0.232 61 S C 1.550 176.214 174.600 0.108 0.000 1.025 61 S CA 0.723 58.986 58.200 0.106 0.000 0.993 61 S CB -0.384 62.875 63.200 0.099 0.000 0.808 61 S HN 0.415 nan 8.310 nan 0.000 0.478 62 F N 1.913 121.863 119.950 -0.000 0.000 2.014 62 F HA -0.100 4.428 4.527 0.001 0.000 0.295 62 F C 2.359 178.136 175.800 -0.039 0.000 1.145 62 F CA 1.493 59.486 58.000 -0.013 0.000 1.178 62 F CB -1.054 37.936 39.000 -0.016 0.000 0.972 62 F HN 0.000 nan 8.300 nan 0.000 0.476 63 V N 1.666 121.548 119.914 -0.052 0.000 2.439 63 V HA -0.361 3.760 4.120 0.001 0.000 0.253 63 V C 2.147 178.074 176.094 -0.279 0.000 1.074 63 V CA 2.621 64.747 62.300 -0.290 0.000 1.076 63 V CB -0.749 30.827 31.823 -0.412 0.000 0.664 63 V HN 0.504 nan 8.190 nan 0.000 0.461 64 N N 0.233 118.849 118.700 -0.139 0.000 2.062 64 N HA -0.157 4.583 4.740 0.001 0.000 0.191 64 N C 1.687 177.213 175.510 0.026 0.000 1.042 64 N CA 1.876 54.929 53.050 0.004 0.000 0.845 64 N CB -0.668 37.856 38.487 0.063 0.000 1.024 64 N HN 0.700 nan 8.380 nan 0.000 0.424 65 D N 1.062 121.426 120.400 -0.059 0.000 2.104 65 D HA -0.110 4.531 4.640 0.001 0.000 0.194 65 D C 1.887 178.092 176.300 -0.157 0.000 0.994 65 D CA 0.889 54.839 54.000 -0.083 0.000 0.830 65 D CB -0.151 40.599 40.800 -0.084 0.000 0.959 65 D HN -0.027 nan 8.370 nan 0.000 0.452 66 V N 0.232 119.941 119.914 -0.343 0.000 2.407 66 V HA -0.171 3.949 4.120 0.001 0.000 0.248 66 V C 2.227 178.213 176.094 -0.179 0.000 1.055 66 V CA 1.720 63.797 62.300 -0.373 0.000 1.049 66 V CB -0.860 30.530 31.823 -0.722 0.000 0.662 66 V HN 0.262 nan 8.190 nan 0.000 0.455 67 F N 1.390 121.199 119.950 -0.235 0.000 2.026 67 F HA -0.244 4.283 4.527 0.000 0.000 0.296 67 F C 2.525 178.267 175.800 -0.096 0.000 1.133 67 F CA 2.404 60.321 58.000 -0.138 0.000 1.188 67 F CB -0.300 38.644 39.000 -0.092 0.000 0.968 67 F HN 0.137 nan 8.300 nan 0.000 0.476 68 E N 0.058 120.202 120.200 -0.093 0.000 2.086 68 E HA -0.293 4.057 4.350 0.001 0.000 0.200 68 E C 2.320 178.798 176.600 -0.204 0.000 1.012 68 E CA 1.613 57.913 56.400 -0.167 0.000 0.812 68 E CB -0.253 29.444 29.700 -0.005 0.000 0.743 68 E HN 0.448 nan 8.360 nan 0.000 0.453 69 R N 0.310 120.717 120.500 -0.155 0.000 2.113 69 R HA -0.192 4.149 4.340 0.001 0.000 0.231 69 R C 2.521 178.736 176.300 -0.142 0.000 1.129 69 R CA 1.977 58.001 56.100 -0.126 0.000 0.915 69 R CB -0.567 29.664 30.300 -0.115 0.000 0.837 69 R HN 0.203 nan 8.270 nan 0.000 0.430 70 I N 0.513 120.983 120.570 -0.165 0.000 2.226 70 I HA -0.257 3.913 4.170 0.001 0.000 0.245 70 I C 2.658 178.660 176.117 -0.192 0.000 1.100 70 I CA 1.240 62.450 61.300 -0.150 0.000 1.374 70 I CB -0.684 37.234 38.000 -0.136 0.000 1.057 70 I HN 0.237 nan 8.210 nan 0.000 0.413 71 A N 1.777 124.403 122.820 -0.322 0.000 1.842 71 A HA -0.201 4.119 4.320 0.001 0.000 0.217 71 A C 2.519 179.970 177.584 -0.221 0.000 1.206 71 A CA 2.463 54.274 52.037 -0.376 0.000 0.630 71 A CB -1.731 16.840 19.000 -0.715 0.000 0.839 71 A HN 0.447 nan 8.150 nan 0.000 0.447 72 G N -0.727 107.959 108.800 -0.190 0.000 2.491 72 G HA2 -0.341 3.620 3.960 0.001 0.000 0.218 72 G HA3 -0.341 3.620 3.960 0.001 0.000 0.218 72 G C 1.402 176.248 174.900 -0.092 0.000 1.180 72 G CA 1.683 46.713 45.100 -0.117 0.000 0.774 72 G HN 0.581 nan 8.290 nan 0.000 0.562 73 E N 1.085 121.237 120.200 -0.080 0.000 2.136 73 E HA -0.163 4.188 4.350 0.001 0.000 0.202 73 E C 2.597 179.178 176.600 -0.030 0.000 1.019 73 E CA 1.919 58.297 56.400 -0.036 0.000 0.819 73 E CB -0.679 29.001 29.700 -0.032 0.000 0.739 73 E HN 0.371 nan 8.360 nan 0.000 0.458 74 A N -0.549 122.234 122.820 -0.063 0.000 1.975 74 A HA -0.008 4.313 4.320 0.001 0.000 0.215 74 A C 2.325 179.866 177.584 -0.073 0.000 1.170 74 A CA 1.400 53.402 52.037 -0.057 0.000 0.656 74 A CB -0.685 18.272 19.000 -0.072 0.000 0.821 74 A HN 0.311 nan 8.150 nan 0.000 0.449 75 S N -0.307 115.343 115.700 -0.083 0.000 2.382 75 S HA -0.209 4.262 4.470 0.001 0.000 0.228 75 S C 2.169 176.752 174.600 -0.029 0.000 1.027 75 S CA 1.642 59.807 58.200 -0.059 0.000 0.991 75 S CB -0.349 62.824 63.200 -0.045 0.000 0.823 75 S HN 0.590 nan 8.310 nan 0.000 0.469 76 R N -0.311 120.124 120.500 -0.108 0.000 2.075 76 R HA 0.024 4.365 4.340 0.001 0.000 0.232 76 R C 2.252 178.257 176.300 -0.491 0.000 1.126 76 R CA 1.354 57.260 56.100 -0.323 0.000 0.963 76 R CB -0.459 29.640 30.300 -0.336 0.000 0.858 76 R HN 0.392 nan 8.270 nan 0.000 0.435 77 L N 0.577 121.698 121.223 -0.171 0.000 2.083 77 L HA -0.096 4.244 4.340 0.001 0.000 0.209 77 L C 2.083 178.956 176.870 0.005 0.000 1.083 77 L CA 1.935 56.804 54.840 0.048 0.000 0.752 77 L CB -0.850 41.256 42.059 0.077 0.000 0.899 77 L HN 0.172 nan 8.230 nan 0.000 0.433 78 A N -1.224 121.539 122.820 -0.094 0.000 1.851 78 A HA -0.262 4.059 4.320 0.001 0.000 0.216 78 A C 2.231 179.719 177.584 -0.161 0.000 1.195 78 A CA 1.828 53.775 52.037 -0.150 0.000 0.622 78 A CB -0.997 17.849 19.000 -0.256 0.000 0.831 78 A HN 0.631 nan 8.150 nan 0.000 0.444 79 H N -1.887 117.104 119.070 -0.133 0.000 2.319 79 H HA -0.179 4.377 4.556 0.000 0.000 0.299 79 H C 2.135 177.438 175.328 -0.041 0.000 1.092 79 H CA 2.105 58.077 56.048 -0.126 0.000 1.302 79 H CB -0.536 29.100 29.762 -0.210 0.000 1.373 79 H HN 0.618 nan 8.280 nan 0.000 0.497 80 Y N 1.417 121.781 120.300 0.106 0.000 2.081 80 Y HA -0.176 4.375 4.550 0.001 0.000 0.280 80 Y C 2.038 177.955 175.900 0.028 0.000 1.163 80 Y CA 1.057 59.188 58.100 0.052 0.000 1.135 80 Y CB -0.569 37.909 38.460 0.030 0.000 0.970 80 Y HN 0.206 nan 8.280 nan 0.000 0.498 81 N N 0.655 119.466 118.700 0.186 0.000 2.346 81 N HA 0.005 4.746 4.740 0.001 0.000 0.225 81 N C 0.030 175.566 175.510 0.043 0.000 1.144 81 N CA 0.195 53.300 53.050 0.092 0.000 0.837 81 N CB -0.054 38.474 38.487 0.069 0.000 1.069 81 N HN 0.354 nan 8.380 nan 0.000 0.487 82 K N -0.346 120.081 120.400 0.044 0.000 3.104 82 K HA -0.246 4.075 4.320 0.001 0.000 0.285 82 K C 0.132 176.714 176.600 -0.029 0.000 1.136 82 K CA 0.691 56.988 56.287 0.016 0.000 0.842 82 K CB -0.775 31.742 32.500 0.028 0.000 1.217 82 K HN 0.156 nan 8.250 nan 0.000 0.467 83 R N 0.606 121.071 120.500 -0.059 0.000 2.340 83 R HA 0.156 4.497 4.340 0.001 0.000 0.300 83 R C 0.456 176.674 176.300 -0.136 0.000 1.069 83 R CA 0.158 56.212 56.100 -0.076 0.000 0.984 83 R CB 0.843 31.107 30.300 -0.061 0.000 1.003 83 R HN 0.042 nan 8.270 nan 0.000 0.459 84 S N 1.300 116.939 115.700 -0.101 0.000 2.597 84 S HA 0.159 4.629 4.470 0.001 0.000 0.224 84 S C -0.501 174.039 174.600 -0.100 0.000 0.955 84 S CA -0.012 58.122 58.200 -0.110 0.000 0.933 84 S CB 0.362 63.525 63.200 -0.061 0.000 0.788 84 S HN 0.647 nan 8.310 nan 0.000 0.488 85 T N 1.616 116.110 114.554 -0.099 0.000 3.172 85 T HA 0.371 4.721 4.350 0.001 0.000 0.320 85 T C -0.388 174.267 174.700 -0.075 0.000 1.085 85 T CA -0.519 61.537 62.100 -0.074 0.000 1.052 85 T CB 1.323 70.164 68.868 -0.045 0.000 1.107 85 T HN 0.083 nan 8.240 nan 0.000 0.458 86 I N 3.135 123.662 120.570 -0.072 0.000 2.618 86 I HA 0.319 4.489 4.170 0.001 0.000 0.284 86 I C 1.075 177.166 176.117 -0.043 0.000 1.146 86 I CA 0.396 61.659 61.300 -0.062 0.000 1.425 86 I CB 0.885 38.849 38.000 -0.059 0.000 1.383 86 I HN 0.640 nan 8.210 nan 0.000 0.562 87 T N 1.927 116.458 114.554 -0.038 0.000 2.907 87 T HA 0.254 4.605 4.350 0.001 0.000 0.290 87 T C 0.988 175.672 174.700 -0.027 0.000 1.066 87 T CA -0.546 61.537 62.100 -0.027 0.000 1.012 87 T CB 1.688 70.544 68.868 -0.019 0.000 1.184 87 T HN 0.543 nan 8.240 nan 0.000 0.522 88 S N 0.774 116.461 115.700 -0.022 0.000 2.402 88 S HA -0.113 4.358 4.470 0.001 0.000 0.233 88 S C 1.985 176.575 174.600 -0.016 0.000 1.030 88 S CA 1.024 59.211 58.200 -0.022 0.000 1.003 88 S CB -0.447 62.743 63.200 -0.016 0.000 0.813 88 S HN 0.692 nan 8.310 nan 0.000 0.477 89 R N 1.152 121.644 120.500 -0.012 0.000 2.091 89 R HA -0.122 4.218 4.340 0.001 0.000 0.238 89 R C 1.902 178.197 176.300 -0.009 0.000 1.136 89 R CA 1.466 57.561 56.100 -0.008 0.000 0.959 89 R CB -0.172 30.125 30.300 -0.005 0.000 0.856 89 R HN 0.380 nan 8.270 nan 0.000 0.437 90 E N 0.661 120.851 120.200 -0.016 0.000 2.150 90 E HA -0.168 4.183 4.350 0.001 0.000 0.193 90 E C 2.053 178.639 176.600 -0.023 0.000 0.985 90 E CA 0.751 57.140 56.400 -0.018 0.000 0.814 90 E CB -0.212 29.469 29.700 -0.032 0.000 0.752 90 E HN 0.374 nan 8.360 nan 0.000 0.466 91 I N 1.574 122.127 120.570 -0.030 0.000 2.179 91 I HA -0.240 3.931 4.170 0.001 0.000 0.242 91 I C 2.449 178.553 176.117 -0.022 0.000 1.088 91 I CA 1.149 62.428 61.300 -0.035 0.000 1.357 91 I CB -1.417 36.562 38.000 -0.036 0.000 1.051 91 I HN 0.141 nan 8.210 nan 0.000 0.409 92 Q N 0.878 120.670 119.800 -0.013 0.000 1.935 92 Q HA -0.243 4.097 4.340 0.001 0.000 0.212 92 Q C 2.286 178.285 176.000 -0.002 0.000 1.008 92 Q CA 3.260 59.060 55.803 -0.005 0.000 0.868 92 Q CB -0.542 28.196 28.738 -0.001 0.000 0.946 92 Q HN 0.648 nan 8.270 nan 0.000 0.418 93 T N -0.157 114.398 114.554 0.001 0.000 2.721 93 T HA -0.194 4.157 4.350 0.001 0.000 0.268 93 T C 1.915 176.618 174.700 0.006 0.000 1.038 93 T CA 1.410 63.514 62.100 0.006 0.000 1.145 93 T CB -0.467 68.408 68.868 0.012 0.000 0.858 93 T HN 0.384 nan 8.240 nan 0.000 0.459 94 A N 1.245 124.065 122.820 -0.001 0.000 1.898 94 A HA 0.061 4.381 4.320 0.001 0.000 0.216 94 A C 2.663 180.239 177.584 -0.014 0.000 1.181 94 A CA 1.568 53.600 52.037 -0.008 0.000 0.620 94 A CB -0.991 17.992 19.000 -0.028 0.000 0.819 94 A HN 0.428 nan 8.150 nan 0.000 0.442 95 V N -0.057 119.849 119.914 -0.014 0.000 2.307 95 V HA -0.248 3.873 4.120 0.001 0.000 0.245 95 V C 2.485 178.579 176.094 0.000 0.000 1.045 95 V CA 2.071 64.365 62.300 -0.010 0.000 1.024 95 V CB -0.941 30.879 31.823 -0.005 0.000 0.651 95 V HN 0.500 nan 8.190 nan 0.000 0.449 96 R N -0.485 120.017 120.500 0.004 0.000 2.170 96 R HA -0.141 4.199 4.340 0.001 0.000 0.242 96 R C 2.150 178.453 176.300 0.005 0.000 1.145 96 R CA 1.364 57.468 56.100 0.007 0.000 0.984 96 R CB -0.342 29.962 30.300 0.007 0.000 0.869 96 R HN 0.462 nan 8.270 nan 0.000 0.455 97 L N -0.760 120.464 121.223 0.003 0.000 2.121 97 L HA -0.077 4.264 4.340 0.001 0.000 0.200 97 L C 2.179 179.049 176.870 0.000 0.000 1.077 97 L CA 0.387 55.229 54.840 0.003 0.000 0.766 97 L CB -0.269 41.794 42.059 0.008 0.000 0.931 97 L HN 0.128 nan 8.230 nan 0.000 0.452 98 L N -0.187 121.033 121.223 -0.005 0.000 2.056 98 L HA -0.036 4.304 4.340 0.001 0.000 0.207 98 L C 0.812 177.680 176.870 -0.003 0.000 1.078 98 L CA 1.359 56.193 54.840 -0.009 0.000 0.749 98 L CB 0.010 42.054 42.059 -0.025 0.000 0.901 98 L HN -0.008 nan 8.230 nan 0.000 0.433 99 L N 1.849 123.073 121.223 0.002 0.000 2.326 99 L HA 0.308 4.649 4.340 0.001 0.000 0.278 99 L C -1.895 174.981 176.870 0.010 0.000 1.092 99 L CA -1.975 52.871 54.840 0.011 0.000 0.810 99 L CB 0.486 42.556 42.059 0.018 0.000 1.153 99 L HN 0.078 nan 8.230 nan 0.000 0.439 100 P HA 0.053 nan 4.420 nan 0.000 0.272 100 P C 0.697 177.996 177.300 -0.002 0.000 1.223 100 P CA -0.047 63.055 63.100 0.003 0.000 0.784 100 P CB 0.735 32.436 31.700 0.003 0.000 0.923 101 G N 2.204 111.002 108.800 -0.004 0.000 3.809 101 G HA2 -0.407 3.554 3.960 0.001 0.000 0.276 101 G HA3 -0.407 3.554 3.960 0.001 0.000 0.276 101 G C 1.235 176.129 174.900 -0.010 0.000 0.867 101 G CA 1.622 46.718 45.100 -0.007 0.000 0.724 101 G HN 0.596 nan 8.290 nan 0.000 1.380 102 E N -0.339 119.839 120.200 -0.036 0.000 2.153 102 E HA -0.035 4.315 4.350 0.001 0.000 0.194 102 E C 2.499 179.035 176.600 -0.107 0.000 0.988 102 E CA 1.167 57.524 56.400 -0.072 0.000 0.811 102 E CB -0.328 29.286 29.700 -0.143 0.000 0.746 102 E HN 0.346 nan 8.360 nan 0.000 0.466 103 L N -0.272 120.900 121.223 -0.086 0.000 2.201 103 L HA 0.059 4.400 4.340 0.001 0.000 0.212 103 L C 2.016 178.906 176.870 0.034 0.000 1.105 103 L CA 1.670 56.482 54.840 -0.046 0.000 0.775 103 L CB -0.717 41.327 42.059 -0.025 0.000 0.913 103 L HN 0.213 nan 8.230 nan 0.000 0.440 104 A N -0.792 122.046 122.820 0.030 0.000 1.855 104 A HA -0.235 4.085 4.320 0.001 0.000 0.215 104 A C 2.417 180.039 177.584 0.065 0.000 1.191 104 A CA 1.775 53.836 52.037 0.040 0.000 0.613 104 A CB -0.536 18.478 19.000 0.025 0.000 0.829 104 A HN 0.384 nan 8.150 nan 0.000 0.442 105 K N -0.966 119.482 120.400 0.080 0.000 2.020 105 K HA -0.243 4.077 4.320 0.001 0.000 0.212 105 K C 1.990 178.683 176.600 0.155 0.000 1.050 105 K CA 1.913 58.267 56.287 0.111 0.000 0.929 105 K CB -0.400 32.180 32.500 0.135 0.000 0.714 105 K HN 0.742 nan 8.250 nan 0.000 0.443 106 H N -0.901 118.174 119.070 0.009 0.000 2.387 106 H HA -0.114 4.442 4.556 0.001 0.000 0.299 106 H C 2.001 177.336 175.328 0.011 0.000 1.090 106 H CA 0.907 56.960 56.048 0.009 0.000 1.332 106 H CB 0.147 29.915 29.762 0.010 0.000 1.386 106 H HN 0.376 nan 8.280 nan 0.000 0.516 107 A N 0.596 123.499 122.820 0.138 0.000 1.832 107 A HA -0.112 4.208 4.320 0.001 0.000 0.214 107 A C 2.549 180.161 177.584 0.046 0.000 1.204 107 A CA 1.186 53.269 52.037 0.077 0.000 0.606 107 A CB -1.117 17.921 19.000 0.063 0.000 0.849 107 A HN 0.253 nan 8.150 nan 0.000 0.445 108 V N 0.268 120.207 119.914 0.041 0.000 2.439 108 V HA -0.259 3.861 4.120 0.001 0.000 0.253 108 V C 2.651 178.755 176.094 0.016 0.000 1.074 108 V CA 2.827 65.142 62.300 0.024 0.000 1.076 108 V CB -0.582 31.255 31.823 0.023 0.000 0.664 108 V HN 0.726 nan 8.190 nan 0.000 0.461 109 S N -0.522 115.187 115.700 0.015 0.000 2.380 109 S HA -0.248 4.222 4.470 0.001 0.000 0.213 109 S C 1.955 176.552 174.600 -0.005 0.000 1.037 109 S CA 1.829 60.025 58.200 -0.007 0.000 1.034 109 S CB -0.607 62.568 63.200 -0.041 0.000 1.022 109 S HN 0.733 nan 8.310 nan 0.000 0.418 110 E N 0.342 120.540 120.200 -0.004 0.000 2.187 110 E HA -0.163 4.187 4.350 0.001 0.000 0.199 110 E C 1.976 178.581 176.600 0.007 0.000 1.004 110 E CA 1.019 57.420 56.400 0.001 0.000 0.813 110 E CB -0.734 28.972 29.700 0.010 0.000 0.736 110 E HN 0.692 nan 8.360 nan 0.000 0.468 111 G N 0.892 109.697 108.800 0.009 0.000 2.575 111 G HA2 -0.292 3.669 3.960 0.001 0.000 0.215 111 G HA3 -0.292 3.669 3.960 0.001 0.000 0.215 111 G C 1.601 176.504 174.900 0.005 0.000 1.262 111 G CA 1.617 46.720 45.100 0.005 0.000 0.807 111 G HN 0.236 nan 8.290 nan 0.000 0.567 112 T N 0.631 115.189 114.554 0.006 0.000 2.778 112 T HA -0.137 4.213 4.350 0.001 0.000 0.269 112 T C 2.054 176.762 174.700 0.013 0.000 1.050 112 T CA 1.688 63.794 62.100 0.009 0.000 1.137 112 T CB -0.141 68.731 68.868 0.007 0.000 0.860 112 T HN 0.453 nan 8.240 nan 0.000 0.468 113 K N 1.587 121.992 120.400 0.010 0.000 1.968 113 K HA -0.030 4.290 4.320 0.001 0.000 0.222 113 K C 2.631 179.246 176.600 0.026 0.000 1.043 113 K CA 1.352 57.646 56.287 0.012 0.000 0.991 113 K CB -0.687 31.815 32.500 0.003 0.000 0.744 113 K HN 0.172 nan 8.250 nan 0.000 0.445 114 A N 0.639 123.474 122.820 0.025 0.000 2.009 114 A HA -0.201 4.120 4.320 0.001 0.000 0.222 114 A C 2.321 179.941 177.584 0.061 0.000 1.175 114 A CA 2.180 54.240 52.037 0.039 0.000 0.651 114 A CB -1.014 18.000 19.000 0.023 0.000 0.815 114 A HN 0.281 nan 8.150 nan 0.000 0.459 115 V N -1.257 118.682 119.914 0.042 0.000 2.237 115 V HA -0.227 3.893 4.120 0.001 0.000 0.245 115 V C 2.753 178.908 176.094 0.102 0.000 1.046 115 V CA 2.572 64.906 62.300 0.057 0.000 1.007 115 V CB -0.956 30.881 31.823 0.024 0.000 0.638 115 V HN 0.661 nan 8.190 nan 0.000 0.445 116 T N -1.255 113.338 114.554 0.066 0.000 2.881 116 T HA -0.199 4.151 4.350 0.001 0.000 0.270 116 T C 2.036 176.774 174.700 0.063 0.000 1.068 116 T CA 1.313 63.447 62.100 0.058 0.000 1.131 116 T CB -0.215 68.673 68.868 0.033 0.000 0.871 116 T HN 0.219 nan 8.240 nan 0.000 0.479 117 K N -0.223 120.221 120.400 0.074 0.000 2.097 117 K HA -0.052 4.269 4.320 0.001 0.000 0.205 117 K C 1.951 178.606 176.600 0.092 0.000 1.050 117 K CA 1.084 57.412 56.287 0.068 0.000 0.938 117 K CB -0.433 32.106 32.500 0.066 0.000 0.718 117 K HN 0.539 nan 8.250 nan 0.000 0.442 118 Y N 1.607 121.909 120.300 0.004 0.000 2.220 118 Y HA -0.217 4.333 4.550 0.001 0.000 0.291 118 Y C 2.404 178.306 175.900 0.004 0.000 1.129 118 Y CA 2.333 60.437 58.100 0.005 0.000 1.161 118 Y CB -0.379 38.084 38.460 0.006 0.000 0.997 118 Y HN 0.205 nan 8.280 nan 0.000 0.522 119 T N -2.732 111.896 114.554 0.122 0.000 2.708 119 T HA -0.214 4.137 4.350 0.001 0.000 0.266 119 T C 2.175 176.853 174.700 -0.037 0.000 1.037 119 T CA 1.597 63.722 62.100 0.042 0.000 1.146 119 T CB -1.098 67.813 68.868 0.070 0.000 0.865 119 T HN 0.325 nan 8.240 nan 0.000 0.435 120 S N 2.068 117.757 115.700 -0.019 0.000 2.355 120 S HA 0.290 4.760 4.470 0.001 0.000 0.210 120 S C 1.498 176.062 174.600 -0.060 0.000 1.035 120 S CA 0.530 58.712 58.200 -0.029 0.000 1.011 120 S CB -1.109 62.085 63.200 -0.009 0.000 1.000 120 S HN 0.833 nan 8.310 nan 0.000 0.423 121 A N 2.580 125.367 122.820 -0.056 0.000 2.785 121 A HA 0.351 4.672 4.320 0.001 0.000 0.294 121 A C 0.254 177.739 177.584 -0.166 0.000 1.597 121 A CA -0.061 51.931 52.037 -0.076 0.000 1.283 121 A CB -0.555 18.422 19.000 -0.038 0.000 1.088 121 A HN 0.596 nan 8.150 nan 0.000 0.568 122 K N 0.000 120.285 120.400 -0.192 0.000 2.780 122 K HA 0.000 4.320 4.320 0.001 0.000 0.191 122 K CA 0.000 56.099 56.287 -0.313 0.000 0.838 122 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543