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 3lz1_1_H DATA FIRST_RESID 29 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSA 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.694 174.700 -0.011 0.000 1.109 29 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 29 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 30 R N 1.584 122.077 120.500 -0.013 0.000 2.351 30 R HA 0.324 4.664 4.340 0.001 0.000 0.318 30 R C -0.244 176.044 176.300 -0.019 0.000 1.055 30 R CA -0.286 55.804 56.100 -0.016 0.000 0.968 30 R CB 0.222 30.511 30.300 -0.018 0.000 0.974 30 R HN 0.482 nan 8.270 nan 0.000 0.439 31 K N 3.576 123.965 120.400 -0.019 0.000 2.334 31 K HA 0.155 4.475 4.320 0.001 0.000 0.265 31 K C -0.077 176.504 176.600 -0.031 0.000 1.039 31 K CA -0.341 55.933 56.287 -0.022 0.000 0.920 31 K CB 1.309 33.802 32.500 -0.012 0.000 1.160 31 K HN 0.505 nan 8.250 nan 0.000 0.451 32 E N 0.839 121.010 120.200 -0.047 0.000 2.408 32 E HA 0.108 4.458 4.350 0.001 0.000 0.259 32 E C -0.360 176.188 176.600 -0.087 0.000 1.110 32 E CA 0.237 56.594 56.400 -0.072 0.000 0.929 32 E CB 1.057 30.698 29.700 -0.098 0.000 0.971 32 E HN 0.377 nan 8.360 nan 0.000 0.438 33 S N 1.039 116.671 115.700 -0.113 0.000 2.565 33 S HA 0.190 4.660 4.470 0.001 0.000 0.274 33 S C -1.263 173.295 174.600 -0.070 0.000 1.144 33 S CA -0.677 57.480 58.200 -0.073 0.000 0.849 33 S CB 0.320 63.526 63.200 0.010 0.000 1.103 33 S HN 0.512 nan 8.310 nan 0.000 0.455 34 Y N 2.239 122.639 120.300 0.167 0.000 2.496 34 Y HA 0.309 4.860 4.550 0.001 0.000 0.313 34 Y C 1.981 177.978 175.900 0.161 0.000 1.184 34 Y CA 0.381 58.667 58.100 0.310 0.000 1.275 34 Y CB -0.274 38.338 38.460 0.253 0.000 1.103 34 Y HN 0.774 nan 8.280 nan 0.000 0.513 35 A N 0.434 123.342 122.820 0.147 0.000 2.015 35 A HA -0.136 4.184 4.320 0.001 0.000 0.219 35 A C 2.060 179.731 177.584 0.145 0.000 1.163 35 A CA 1.682 53.800 52.037 0.135 0.000 0.646 35 A CB -0.748 18.330 19.000 0.129 0.000 0.806 35 A HN 0.687 nan 8.150 nan 0.000 0.448 36 I N -4.186 116.291 120.570 -0.155 0.000 2.339 36 I HA -0.107 4.063 4.170 0.001 0.000 0.245 36 I C 2.327 178.338 176.117 -0.176 0.000 1.096 36 I CA 0.982 62.134 61.300 -0.246 0.000 1.408 36 I CB -0.815 36.886 38.000 -0.499 0.000 1.092 36 I HN 0.272 nan 8.210 nan 0.000 0.423 37 Y N 1.749 122.159 120.300 0.183 0.000 2.145 37 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 37 Y C 2.831 178.830 175.900 0.165 0.000 1.145 37 Y CA 1.244 59.446 58.100 0.170 0.000 1.148 37 Y CB -1.143 37.434 38.460 0.196 0.000 0.981 37 Y HN -0.086 nan 8.280 nan 0.000 0.507 38 V N -0.482 119.603 119.914 0.286 0.000 2.332 38 V HA -0.353 3.767 4.120 0.001 0.000 0.248 38 V C 1.966 178.126 176.094 0.110 0.000 1.055 38 V CA 1.919 64.318 62.300 0.164 0.000 1.038 38 V CB -0.884 31.000 31.823 0.103 0.000 0.651 38 V HN 0.419 nan 8.190 nan 0.000 0.450 39 Y N 0.465 120.802 120.300 0.061 0.000 2.070 39 Y HA -0.290 4.260 4.550 0.001 0.000 0.280 39 Y C 2.604 178.534 175.900 0.050 0.000 1.148 39 Y CA 2.199 60.322 58.100 0.038 0.000 1.125 39 Y CB -0.262 38.199 38.460 0.001 0.000 0.975 39 Y HN 0.143 nan 8.280 nan 0.000 0.492 40 K N -0.448 120.095 120.400 0.237 0.000 2.032 40 K HA -0.266 4.055 4.320 0.001 0.000 0.218 40 K C 1.872 178.558 176.600 0.144 0.000 1.054 40 K CA 2.323 58.709 56.287 0.166 0.000 0.941 40 K CB -0.801 31.796 32.500 0.163 0.000 0.720 40 K HN 0.124 nan 8.250 nan 0.000 0.449 41 V N 1.650 121.651 119.914 0.146 0.000 2.332 41 V HA -0.250 3.870 4.120 0.001 0.000 0.248 41 V C 2.248 178.399 176.094 0.095 0.000 1.055 41 V CA 1.652 64.019 62.300 0.112 0.000 1.038 41 V CB -0.559 31.332 31.823 0.114 0.000 0.651 41 V HN 0.305 nan 8.190 nan 0.000 0.450 42 L N 0.323 121.605 121.223 0.098 0.000 2.013 42 L HA -0.184 4.157 4.340 0.001 0.000 0.212 42 L C 2.366 179.301 176.870 0.109 0.000 1.073 42 L CA 2.082 56.979 54.840 0.095 0.000 0.753 42 L CB -0.800 41.289 42.059 0.050 0.000 0.890 42 L HN 0.122 nan 8.230 nan 0.000 0.432 43 K N -0.272 120.202 120.400 0.124 0.000 2.148 43 K HA -0.120 4.201 4.320 0.001 0.000 0.204 43 K C 2.177 178.820 176.600 0.071 0.000 1.050 43 K CA 1.284 57.637 56.287 0.110 0.000 0.942 43 K CB -0.433 32.139 32.500 0.120 0.000 0.724 43 K HN 0.574 nan 8.250 nan 0.000 0.446 44 Q N -0.036 119.802 119.800 0.064 0.000 2.234 44 Q HA -0.097 4.244 4.340 0.001 0.000 0.206 44 Q C 1.597 177.595 176.000 -0.002 0.000 0.980 44 Q CA 1.100 56.924 55.803 0.035 0.000 0.869 44 Q CB 0.291 29.055 28.738 0.043 0.000 0.912 44 Q HN 0.041 nan 8.270 nan 0.000 0.436 45 V N -2.161 117.746 119.914 -0.011 0.000 3.151 45 V HA 0.021 4.141 4.120 0.001 0.000 0.241 45 V C -0.118 175.782 176.094 -0.323 0.000 1.173 45 V CA 0.575 62.800 62.300 -0.125 0.000 1.154 45 V CB 0.328 32.110 31.823 -0.069 0.000 0.898 45 V HN 0.190 nan 8.190 nan 0.000 0.473 46 H N 0.725 119.811 119.070 0.026 0.000 2.380 46 H HA 0.271 4.827 4.556 0.001 0.000 0.231 46 H C -1.900 173.446 175.328 0.030 0.000 1.415 46 H CA -1.371 54.690 56.048 0.022 0.000 1.433 46 H CB 1.102 30.872 29.762 0.012 0.000 1.544 46 H HN 0.136 nan 8.280 nan 0.000 0.503 47 P HA -0.189 nan 4.420 nan 0.000 0.219 47 P C -0.086 177.262 177.300 0.079 0.000 1.144 47 P CA 1.242 64.387 63.100 0.075 0.000 0.806 47 P CB 0.439 32.165 31.700 0.044 0.000 0.771 48 D N -0.196 120.256 120.400 0.087 0.000 3.035 48 D HA 0.152 4.793 4.640 0.001 0.000 0.290 48 D C -0.150 176.190 176.300 0.068 0.000 1.360 48 D CA 0.190 54.231 54.000 0.068 0.000 0.862 48 D CB 0.271 41.103 40.800 0.053 0.000 1.078 48 D HN 0.098 nan 8.370 nan 0.000 0.487 49 T N -0.614 113.990 114.554 0.083 0.000 2.921 49 T HA 0.616 4.966 4.350 0.001 0.000 0.297 49 T C 0.409 175.148 174.700 0.065 0.000 1.013 49 T CA -0.858 61.277 62.100 0.058 0.000 0.990 49 T CB 2.440 71.332 68.868 0.039 0.000 1.023 49 T HN 0.081 nan 8.240 nan 0.000 0.447 50 G N 1.157 109.985 108.800 0.046 0.000 2.488 50 G HA2 0.777 4.738 3.960 0.001 0.000 0.318 50 G HA3 0.777 4.738 3.960 0.001 0.000 0.318 50 G C -1.173 173.720 174.900 -0.012 0.000 1.188 50 G CA -0.739 44.397 45.100 0.061 0.000 0.944 50 G HN 0.839 nan 8.290 nan 0.000 0.495 51 I N 0.150 120.688 120.570 -0.053 0.000 2.545 51 I HA 0.456 4.626 4.170 0.001 0.000 0.292 51 I C 0.484 176.565 176.117 -0.060 0.000 1.040 51 I CA -0.796 60.435 61.300 -0.116 0.000 1.068 51 I CB 2.155 39.999 38.000 -0.260 0.000 1.251 51 I HN 0.637 nan 8.210 nan 0.000 0.424 52 S N 4.007 119.682 115.700 -0.042 0.000 2.617 52 S HA 0.160 4.630 4.470 0.001 0.000 0.269 52 S C 1.119 175.713 174.600 -0.011 0.000 1.292 52 S CA 0.123 58.316 58.200 -0.013 0.000 1.010 52 S CB 1.708 64.900 63.200 -0.013 0.000 0.944 52 S HN 0.760 nan 8.310 nan 0.000 0.536 53 S N 1.792 117.498 115.700 0.011 0.000 2.378 53 S HA -0.226 4.244 4.470 0.001 0.000 0.229 53 S C 1.791 176.396 174.600 0.008 0.000 1.052 53 S CA 2.080 60.291 58.200 0.017 0.000 1.084 53 S CB -0.664 62.549 63.200 0.021 0.000 0.950 53 S HN 0.813 nan 8.310 nan 0.000 0.440 54 K N 0.740 121.142 120.400 0.002 0.000 2.001 54 K HA 0.032 4.353 4.320 0.001 0.000 0.208 54 K C 2.508 179.106 176.600 -0.004 0.000 1.048 54 K CA 1.101 57.389 56.287 0.001 0.000 0.932 54 K CB -0.494 32.005 32.500 -0.001 0.000 0.715 54 K HN 0.395 nan 8.250 nan 0.000 0.437 55 A N 1.782 124.591 122.820 -0.018 0.000 1.903 55 A HA -0.273 4.048 4.320 0.001 0.000 0.219 55 A C 2.218 179.784 177.584 -0.030 0.000 1.191 55 A CA 2.056 54.075 52.037 -0.031 0.000 0.638 55 A CB -0.573 18.398 19.000 -0.049 0.000 0.823 55 A HN 0.256 nan 8.150 nan 0.000 0.451 56 M N 0.064 119.640 119.600 -0.041 0.000 2.073 56 M HA -0.133 4.347 4.480 0.001 0.000 0.258 56 M C 2.344 178.654 176.300 0.017 0.000 1.070 56 M CA 2.303 57.581 55.300 -0.036 0.000 1.103 56 M CB -1.039 31.538 32.600 -0.038 0.000 1.321 56 M HN 0.442 nan 8.290 nan 0.000 0.405 57 S N -0.105 115.609 115.700 0.023 0.000 2.368 57 S HA -0.206 4.264 4.470 0.001 0.000 0.226 57 S C 1.898 176.528 174.600 0.051 0.000 1.044 57 S CA 2.058 60.282 58.200 0.040 0.000 1.062 57 S CB -0.610 62.608 63.200 0.029 0.000 0.931 57 S HN 0.520 nan 8.310 nan 0.000 0.440 58 I N 1.355 121.946 120.570 0.036 0.000 2.052 58 I HA -0.284 3.887 4.170 0.001 0.000 0.235 58 I C 2.684 178.851 176.117 0.084 0.000 1.046 58 I CA 1.634 62.961 61.300 0.045 0.000 1.308 58 I CB -0.484 37.524 38.000 0.014 0.000 1.031 58 I HN 0.313 nan 8.210 nan 0.000 0.395 59 M N 0.328 119.970 119.600 0.069 0.000 2.513 59 M HA -0.387 4.094 4.480 0.001 0.000 0.256 59 M C 2.125 178.524 176.300 0.165 0.000 1.061 59 M CA 1.848 57.223 55.300 0.125 0.000 1.065 59 M CB -2.005 30.637 32.600 0.070 0.000 1.279 59 M HN 0.408 nan 8.290 nan 0.000 0.453 60 N N -0.350 118.429 118.700 0.130 0.000 2.132 60 N HA -0.151 4.590 4.740 0.001 0.000 0.191 60 N C 1.464 177.053 175.510 0.132 0.000 1.015 60 N CA 1.980 55.126 53.050 0.160 0.000 0.864 60 N CB 0.137 38.718 38.487 0.157 0.000 1.006 60 N HN 0.390 nan 8.380 nan 0.000 0.430 61 S N 0.222 115.992 115.700 0.116 0.000 2.371 61 S HA -0.087 4.383 4.470 0.001 0.000 0.224 61 S C 1.577 176.233 174.600 0.094 0.000 1.029 61 S CA 0.574 58.831 58.200 0.095 0.000 0.978 61 S CB -0.524 62.730 63.200 0.090 0.000 0.833 61 S HN 0.446 nan 8.310 nan 0.000 0.466 62 F N 3.255 123.203 119.950 -0.004 0.000 2.091 62 F HA -0.180 4.348 4.527 0.001 0.000 0.299 62 F C 2.058 177.836 175.800 -0.038 0.000 1.103 62 F CA 1.121 59.111 58.000 -0.017 0.000 1.228 62 F CB -0.786 38.201 39.000 -0.022 0.000 0.984 62 F HN -0.027 nan 8.300 nan 0.000 0.477 63 V N 1.347 121.062 119.914 -0.332 0.000 2.255 63 V HA -0.357 3.763 4.120 0.001 0.000 0.247 63 V C 2.327 178.222 176.094 -0.331 0.000 1.051 63 V CA 2.277 64.269 62.300 -0.514 0.000 1.018 63 V CB -0.968 30.467 31.823 -0.647 0.000 0.641 63 V HN 0.411 nan 8.190 nan 0.000 0.445 64 N N 0.287 118.895 118.700 -0.152 0.000 2.205 64 N HA -0.206 4.535 4.740 0.001 0.000 0.186 64 N C 1.669 177.172 175.510 -0.012 0.000 1.015 64 N CA 1.869 54.897 53.050 -0.036 0.000 0.862 64 N CB -0.377 38.120 38.487 0.017 0.000 0.986 64 N HN 0.655 nan 8.380 nan 0.000 0.429 65 D N 0.977 121.341 120.400 -0.061 0.000 2.077 65 D HA -0.076 4.565 4.640 0.001 0.000 0.196 65 D C 1.975 178.244 176.300 -0.051 0.000 0.986 65 D CA 0.767 54.749 54.000 -0.030 0.000 0.829 65 D CB -0.203 40.596 40.800 -0.002 0.000 0.983 65 D HN -0.082 nan 8.370 nan 0.000 0.453 66 V N 0.395 120.198 119.914 -0.184 0.000 2.332 66 V HA -0.184 3.936 4.120 0.001 0.000 0.248 66 V C 2.330 178.363 176.094 -0.101 0.000 1.055 66 V CA 1.789 63.971 62.300 -0.197 0.000 1.038 66 V CB -0.839 30.728 31.823 -0.426 0.000 0.651 66 V HN 0.251 nan 8.190 nan 0.000 0.450 67 F N 1.200 121.023 119.950 -0.212 0.000 2.043 67 F HA -0.310 4.217 4.527 -0.001 0.000 0.297 67 F C 2.487 178.237 175.800 -0.085 0.000 1.121 67 F CA 2.471 60.391 58.000 -0.134 0.000 1.199 67 F CB -0.101 38.837 39.000 -0.104 0.000 0.968 67 F HN 0.135 nan 8.300 nan 0.000 0.478 68 E N -0.148 120.265 120.200 0.355 0.000 2.118 68 E HA -0.213 4.138 4.350 0.001 0.000 0.195 68 E C 2.280 178.916 176.600 0.061 0.000 0.992 68 E CA 1.373 57.910 56.400 0.227 0.000 0.804 68 E CB -0.108 29.671 29.700 0.133 0.000 0.741 68 E HN 0.358 nan 8.360 nan 0.000 0.458 69 R N 0.172 120.681 120.500 0.015 0.000 2.070 69 R HA -0.113 4.227 4.340 0.001 0.000 0.233 69 R C 2.444 178.713 176.300 -0.051 0.000 1.137 69 R CA 1.318 57.409 56.100 -0.016 0.000 0.945 69 R CB -0.568 29.720 30.300 -0.021 0.000 0.845 69 R HN 0.248 nan 8.270 nan 0.000 0.430 70 I N 0.937 121.448 120.570 -0.098 0.000 2.076 70 I HA -0.308 3.862 4.170 0.001 0.000 0.237 70 I C 2.773 178.794 176.117 -0.160 0.000 1.059 70 I CA 1.500 62.715 61.300 -0.141 0.000 1.317 70 I CB -0.730 37.145 38.000 -0.208 0.000 1.037 70 I HN 0.175 nan 8.210 nan 0.000 0.398 71 A N 1.225 123.905 122.820 -0.233 0.000 1.884 71 A HA -0.234 4.086 4.320 0.001 0.000 0.219 71 A C 2.448 179.982 177.584 -0.085 0.000 1.197 71 A CA 2.453 54.365 52.037 -0.207 0.000 0.637 71 A CB -1.709 17.174 19.000 -0.194 0.000 0.827 71 A HN 0.524 nan 8.150 nan 0.000 0.450 72 G N -0.690 108.086 108.800 -0.040 0.000 2.446 72 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 72 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 72 G C 1.470 176.333 174.900 -0.062 0.000 1.168 72 G CA 1.504 46.584 45.100 -0.034 0.000 0.771 72 G HN 0.621 nan 8.290 nan 0.000 0.551 73 E N 0.788 120.952 120.200 -0.059 0.000 2.208 73 E HA 0.171 4.522 4.350 0.001 0.000 0.193 73 E C 2.535 179.091 176.600 -0.072 0.000 0.988 73 E CA 1.228 57.595 56.400 -0.055 0.000 0.828 73 E CB -0.397 29.285 29.700 -0.029 0.000 0.763 73 E HN 0.303 nan 8.360 nan 0.000 0.478 74 A N -0.123 122.650 122.820 -0.078 0.000 1.897 74 A HA -0.113 4.207 4.320 0.001 0.000 0.215 74 A C 2.411 179.951 177.584 -0.073 0.000 1.181 74 A CA 1.564 53.555 52.037 -0.076 0.000 0.620 74 A CB -0.997 17.949 19.000 -0.090 0.000 0.821 74 A HN 0.315 nan 8.150 nan 0.000 0.443 75 S N -0.631 115.032 115.700 -0.061 0.000 2.359 75 S HA -0.231 4.239 4.470 0.001 0.000 0.224 75 S C 2.197 176.782 174.600 -0.024 0.000 1.035 75 S CA 1.782 59.978 58.200 -0.006 0.000 1.018 75 S CB -0.338 62.862 63.200 -0.001 0.000 0.876 75 S HN 0.588 nan 8.310 nan 0.000 0.448 76 R N 0.049 120.418 120.500 -0.218 0.000 2.091 76 R HA -0.015 4.326 4.340 0.001 0.000 0.238 76 R C 2.367 178.222 176.300 -0.741 0.000 1.136 76 R CA 1.664 57.404 56.100 -0.601 0.000 0.959 76 R CB -0.417 29.517 30.300 -0.611 0.000 0.856 76 R HN 0.412 nan 8.270 nan 0.000 0.437 77 L N -0.344 120.692 121.223 -0.311 0.000 2.027 77 L HA -0.174 4.166 4.340 0.001 0.000 0.206 77 L C 2.573 179.415 176.870 -0.047 0.000 1.074 77 L CA 1.277 56.057 54.840 -0.100 0.000 0.745 77 L CB -0.499 41.550 42.059 -0.016 0.000 0.898 77 L HN 0.279 nan 8.230 nan 0.000 0.433 78 A N -0.405 122.376 122.820 -0.065 0.000 1.859 78 A HA -0.325 3.995 4.320 0.001 0.000 0.217 78 A C 1.986 179.519 177.584 -0.084 0.000 1.198 78 A CA 2.222 54.214 52.037 -0.075 0.000 0.629 78 A CB -1.080 17.854 19.000 -0.109 0.000 0.830 78 A HN 0.465 nan 8.150 nan 0.000 0.446 79 H N -2.108 116.883 119.070 -0.132 0.000 2.319 79 H HA -0.191 4.366 4.556 0.001 0.000 0.297 79 H C 1.951 177.300 175.328 0.035 0.000 1.097 79 H CA 2.534 58.529 56.048 -0.089 0.000 1.285 79 H CB -0.348 29.316 29.762 -0.164 0.000 1.368 79 H HN 0.593 nan 8.280 nan 0.000 0.495 80 Y N 0.240 120.612 120.300 0.121 0.000 2.333 80 Y HA -0.103 4.448 4.550 0.001 0.000 0.290 80 Y C 1.272 177.192 175.900 0.034 0.000 1.144 80 Y CA 0.890 59.028 58.100 0.064 0.000 1.228 80 Y CB -0.285 38.201 38.460 0.043 0.000 0.985 80 Y HN 0.307 nan 8.280 nan 0.000 0.542 81 N N 0.728 119.532 118.700 0.174 0.000 2.546 81 N HA 0.043 4.784 4.740 0.001 0.000 0.286 81 N C -0.479 175.056 175.510 0.041 0.000 1.259 81 N CA -0.103 53.001 53.050 0.089 0.000 0.939 81 N CB 0.116 38.642 38.487 0.066 0.000 1.243 81 N HN -0.001 nan 8.380 nan 0.000 0.511 82 K N 1.078 121.504 120.400 0.044 0.000 4.226 82 K HA -0.230 4.090 4.320 0.001 0.000 0.274 82 K C -0.240 176.340 176.600 -0.032 0.000 0.782 82 K CA 0.692 56.982 56.287 0.004 0.000 0.692 82 K CB -0.626 31.882 32.500 0.014 0.000 1.843 82 K HN 0.293 nan 8.250 nan 0.000 0.420 83 R N -0.393 120.063 120.500 -0.074 0.000 2.673 83 R HA 0.355 4.696 4.340 0.001 0.000 0.281 83 R C 0.036 176.254 176.300 -0.138 0.000 0.991 83 R CA -0.542 55.509 56.100 -0.081 0.000 0.896 83 R CB 1.501 31.770 30.300 -0.052 0.000 1.201 83 R HN 0.077 nan 8.270 nan 0.000 0.457 84 S N 0.208 115.846 115.700 -0.104 0.000 2.556 84 S HA 0.105 4.575 4.470 0.001 0.000 0.216 84 S C 0.055 174.600 174.600 -0.092 0.000 0.970 84 S CA 0.308 58.441 58.200 -0.112 0.000 0.912 84 S CB 0.376 63.533 63.200 -0.072 0.000 0.790 84 S HN 0.594 nan 8.310 nan 0.000 0.504 85 T N 1.247 115.754 114.554 -0.078 0.000 2.993 85 T HA 0.542 4.892 4.350 0.001 0.000 0.312 85 T C -1.402 173.266 174.700 -0.052 0.000 1.115 85 T CA -0.611 61.456 62.100 -0.055 0.000 1.027 85 T CB 0.716 69.562 68.868 -0.038 0.000 1.116 85 T HN 0.050 nan 8.240 nan 0.000 0.464 86 I N 5.673 126.215 120.570 -0.046 0.000 2.291 86 I HA 0.293 4.464 4.170 0.001 0.000 0.290 86 I C 0.824 176.913 176.117 -0.048 0.000 1.050 86 I CA -0.557 60.713 61.300 -0.049 0.000 1.245 86 I CB 1.003 38.972 38.000 -0.052 0.000 1.405 86 I HN 0.708 nan 8.210 nan 0.000 0.478 87 T N 0.417 114.945 114.554 -0.044 0.000 2.945 87 T HA 0.200 4.550 4.350 0.001 0.000 0.286 87 T C 1.228 175.899 174.700 -0.048 0.000 1.025 87 T CA -0.667 61.408 62.100 -0.041 0.000 1.039 87 T CB 1.714 70.565 68.868 -0.028 0.000 1.068 87 T HN 0.578 nan 8.240 nan 0.000 0.497 88 S N 0.552 116.221 115.700 -0.052 0.000 2.444 88 S HA -0.277 4.193 4.470 0.001 0.000 0.244 88 S C 1.874 176.448 174.600 -0.043 0.000 1.025 88 S CA 1.063 59.229 58.200 -0.057 0.000 0.995 88 S CB -0.714 62.452 63.200 -0.056 0.000 0.781 88 S HN 0.783 nan 8.310 nan 0.000 0.496 89 R N 1.326 121.807 120.500 -0.032 0.000 2.073 89 R HA -0.143 4.198 4.340 0.001 0.000 0.234 89 R C 2.131 178.414 176.300 -0.027 0.000 1.134 89 R CA 1.767 57.853 56.100 -0.024 0.000 0.952 89 R CB -0.280 30.011 30.300 -0.016 0.000 0.850 89 R HN 0.368 nan 8.270 nan 0.000 0.433 90 E N 0.748 120.928 120.200 -0.033 0.000 2.033 90 E HA -0.202 4.148 4.350 0.001 0.000 0.199 90 E C 1.917 178.486 176.600 -0.052 0.000 1.011 90 E CA 1.606 57.983 56.400 -0.038 0.000 0.815 90 E CB -0.308 29.364 29.700 -0.047 0.000 0.755 90 E HN 0.318 nan 8.360 nan 0.000 0.451 91 I N 0.780 121.308 120.570 -0.070 0.000 2.248 91 I HA -0.337 3.834 4.170 0.001 0.000 0.248 91 I C 2.525 178.600 176.117 -0.071 0.000 1.107 91 I CA 1.586 62.831 61.300 -0.092 0.000 1.373 91 I CB -0.775 37.157 38.000 -0.113 0.000 1.055 91 I HN 0.309 nan 8.210 nan 0.000 0.418 92 Q N 0.501 120.270 119.800 -0.053 0.000 1.993 92 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 92 Q C 2.296 178.281 176.000 -0.027 0.000 0.984 92 Q CA 2.797 58.578 55.803 -0.037 0.000 0.837 92 Q CB -0.187 28.535 28.738 -0.026 0.000 0.902 92 Q HN 0.402 nan 8.270 nan 0.000 0.423 93 T N -0.586 113.956 114.554 -0.020 0.000 2.833 93 T HA -0.084 4.266 4.350 0.001 0.000 0.269 93 T C 1.703 176.397 174.700 -0.009 0.000 1.054 93 T CA 1.365 63.461 62.100 -0.008 0.000 1.135 93 T CB -0.413 68.457 68.868 0.003 0.000 0.869 93 T HN 0.458 nan 8.240 nan 0.000 0.466 94 A N 0.652 123.458 122.820 -0.023 0.000 1.903 94 A HA -0.072 4.249 4.320 0.001 0.000 0.219 94 A C 2.613 180.179 177.584 -0.030 0.000 1.191 94 A CA 2.120 54.138 52.037 -0.032 0.000 0.638 94 A CB -1.288 17.676 19.000 -0.061 0.000 0.823 94 A HN 0.456 nan 8.150 nan 0.000 0.451 95 V N -0.104 119.789 119.914 -0.036 0.000 2.407 95 V HA -0.223 3.898 4.120 0.001 0.000 0.248 95 V C 2.628 178.715 176.094 -0.011 0.000 1.055 95 V CA 2.087 64.369 62.300 -0.029 0.000 1.049 95 V CB -0.689 31.115 31.823 -0.033 0.000 0.662 95 V HN 0.525 nan 8.190 nan 0.000 0.455 96 R N -0.761 119.735 120.500 -0.006 0.000 2.189 96 R HA -0.026 4.314 4.340 0.001 0.000 0.223 96 R C 2.102 178.406 176.300 0.007 0.000 1.092 96 R CA 1.037 57.139 56.100 0.003 0.000 0.989 96 R CB -0.221 30.083 30.300 0.005 0.000 0.876 96 R HN 0.440 nan 8.270 nan 0.000 0.457 97 L N -0.137 121.090 121.223 0.006 0.000 2.102 97 L HA -0.084 4.257 4.340 0.001 0.000 0.202 97 L C 2.256 179.132 176.870 0.009 0.000 1.076 97 L CA 0.701 55.548 54.840 0.012 0.000 0.761 97 L CB -0.265 41.805 42.059 0.019 0.000 0.921 97 L HN 0.084 nan 8.230 nan 0.000 0.444 98 L N -0.509 120.715 121.223 0.002 0.000 2.027 98 L HA -0.071 4.269 4.340 0.001 0.000 0.206 98 L C 0.832 177.707 176.870 0.008 0.000 1.074 98 L CA 0.962 55.803 54.840 0.002 0.000 0.745 98 L CB 0.089 42.141 42.059 -0.012 0.000 0.898 98 L HN 0.076 nan 8.230 nan 0.000 0.433 99 L N 0.366 121.594 121.223 0.007 0.000 2.357 99 L HA 0.325 4.665 4.340 0.001 0.000 0.273 99 L C -1.989 174.888 176.870 0.012 0.000 1.080 99 L CA -2.027 52.820 54.840 0.013 0.000 0.803 99 L CB 0.330 42.397 42.059 0.014 0.000 1.174 99 L HN -0.033 nan 8.230 nan 0.000 0.443 100 P HA 0.078 nan 4.420 nan 0.000 0.274 100 P C 0.655 177.957 177.300 0.002 0.000 1.231 100 P CA -0.209 62.894 63.100 0.005 0.000 0.790 100 P CB 0.859 32.559 31.700 0.001 0.000 0.951 101 G N 2.175 110.977 108.800 0.003 0.000 2.896 101 G HA2 -0.376 3.585 3.960 0.001 0.000 0.225 101 G HA3 -0.376 3.585 3.960 0.001 0.000 0.225 101 G C 1.311 176.214 174.900 0.006 0.000 1.265 101 G CA 1.368 46.473 45.100 0.008 0.000 0.778 101 G HN 0.530 nan 8.290 nan 0.000 0.714 102 E N -0.370 119.817 120.200 -0.023 0.000 2.147 102 E HA -0.115 4.236 4.350 0.001 0.000 0.199 102 E C 2.528 179.047 176.600 -0.135 0.000 1.005 102 E CA 0.782 57.133 56.400 -0.081 0.000 0.810 102 E CB -0.399 29.208 29.700 -0.154 0.000 0.736 102 E HN 0.296 nan 8.360 nan 0.000 0.460 103 L N 0.016 121.188 121.223 -0.086 0.000 1.970 103 L HA -0.166 4.174 4.340 0.001 0.000 0.212 103 L C 2.175 179.058 176.870 0.022 0.000 1.071 103 L CA 2.243 57.057 54.840 -0.043 0.000 0.751 103 L CB -1.299 40.751 42.059 -0.016 0.000 0.889 103 L HN 0.187 nan 8.230 nan 0.000 0.432 104 A N -0.807 122.029 122.820 0.025 0.000 1.873 104 A HA -0.327 3.994 4.320 0.001 0.000 0.218 104 A C 2.440 180.062 177.584 0.063 0.000 1.193 104 A CA 2.367 54.425 52.037 0.036 0.000 0.629 104 A CB -0.722 18.292 19.000 0.024 0.000 0.826 104 A HN 0.455 nan 8.150 nan 0.000 0.447 105 K N -1.078 119.377 120.400 0.091 0.000 1.987 105 K HA -0.253 4.068 4.320 0.001 0.000 0.216 105 K C 2.001 178.692 176.600 0.151 0.000 1.051 105 K CA 1.922 58.281 56.287 0.119 0.000 0.942 105 K CB -0.523 32.071 32.500 0.157 0.000 0.722 105 K HN 0.760 nan 8.250 nan 0.000 0.444 106 H N -0.396 118.676 119.070 0.003 0.000 2.265 106 H HA -0.187 4.370 4.556 0.001 0.000 0.295 106 H C 2.163 177.492 175.328 0.002 0.000 1.084 106 H CA 1.266 57.316 56.048 0.004 0.000 1.261 106 H CB -0.193 29.574 29.762 0.007 0.000 1.360 106 H HN 0.458 nan 8.280 nan 0.000 0.487 107 A N 0.919 123.823 122.820 0.141 0.000 1.903 107 A HA -0.198 4.122 4.320 0.001 0.000 0.219 107 A C 2.819 180.421 177.584 0.030 0.000 1.191 107 A CA 2.116 54.191 52.037 0.064 0.000 0.638 107 A CB -1.074 17.952 19.000 0.042 0.000 0.823 107 A HN 0.218 nan 8.150 nan 0.000 0.451 108 V N 0.440 120.371 119.914 0.028 0.000 2.233 108 V HA -0.281 3.839 4.120 0.001 0.000 0.247 108 V C 3.045 179.139 176.094 -0.001 0.000 1.050 108 V CA 2.633 64.937 62.300 0.007 0.000 1.010 108 V CB -1.077 30.751 31.823 0.009 0.000 0.637 108 V HN 0.871 nan 8.190 nan 0.000 0.444 109 S N -0.390 115.307 115.700 -0.005 0.000 2.351 109 S HA -0.299 4.171 4.470 0.001 0.000 0.220 109 S C 1.949 176.539 174.600 -0.017 0.000 1.035 109 S CA 1.812 59.997 58.200 -0.024 0.000 1.031 109 S CB -0.621 62.542 63.200 -0.062 0.000 0.928 109 S HN 0.585 nan 8.310 nan 0.000 0.433 110 E N 1.239 121.434 120.200 -0.008 0.000 2.136 110 E HA -0.181 4.169 4.350 0.001 0.000 0.208 110 E C 2.180 178.779 176.600 -0.002 0.000 1.035 110 E CA 1.696 58.097 56.400 0.002 0.000 0.838 110 E CB -1.260 28.454 29.700 0.022 0.000 0.748 110 E HN 0.729 nan 8.360 nan 0.000 0.459 111 G N -0.016 108.779 108.800 -0.008 0.000 2.394 111 G HA2 -0.236 3.725 3.960 0.001 0.000 0.214 111 G HA3 -0.236 3.725 3.960 0.001 0.000 0.214 111 G C 1.663 176.552 174.900 -0.019 0.000 1.176 111 G CA 1.512 46.599 45.100 -0.021 0.000 0.786 111 G HN 0.446 nan 8.290 nan 0.000 0.533 112 T N -0.650 113.895 114.554 -0.014 0.000 3.035 112 T HA -0.007 4.344 4.350 0.001 0.000 0.268 112 T C 2.099 176.799 174.700 0.000 0.000 1.109 112 T CA 1.788 63.883 62.100 -0.009 0.000 1.119 112 T CB -0.187 68.676 68.868 -0.008 0.000 0.900 112 T HN 0.387 nan 8.240 nan 0.000 0.503 113 K N 0.747 121.147 120.400 -0.000 0.000 2.026 113 K HA 0.057 4.378 4.320 0.001 0.000 0.208 113 K C 2.525 179.138 176.600 0.020 0.000 1.048 113 K CA 1.252 57.543 56.287 0.007 0.000 0.929 113 K CB -0.656 31.845 32.500 0.001 0.000 0.713 113 K HN 0.408 nan 8.250 nan 0.000 0.439 114 A N 0.736 123.566 122.820 0.016 0.000 2.015 114 A HA -0.036 4.285 4.320 0.001 0.000 0.219 114 A C 2.130 179.749 177.584 0.059 0.000 1.163 114 A CA 1.154 53.210 52.037 0.032 0.000 0.646 114 A CB -0.379 18.625 19.000 0.006 0.000 0.806 114 A HN 0.177 nan 8.150 nan 0.000 0.448 115 V N -0.586 119.349 119.914 0.034 0.000 2.216 115 V HA -0.255 3.865 4.120 0.001 0.000 0.243 115 V C 2.636 178.796 176.094 0.111 0.000 1.044 115 V CA 2.525 64.860 62.300 0.059 0.000 0.995 115 V CB -1.506 30.330 31.823 0.022 0.000 0.633 115 V HN 0.549 nan 8.190 nan 0.000 0.446 116 T N -0.162 114.430 114.554 0.063 0.000 2.567 116 T HA -0.405 3.945 4.350 0.001 0.000 0.261 116 T C 1.952 176.689 174.700 0.063 0.000 1.123 116 T CA 2.703 64.834 62.100 0.052 0.000 1.166 116 T CB -0.393 68.492 68.868 0.029 0.000 0.860 116 T HN 0.480 nan 8.240 nan 0.000 0.436 117 K N -0.319 120.121 120.400 0.068 0.000 2.044 117 K HA -0.179 4.142 4.320 0.001 0.000 0.210 117 K C 2.131 178.784 176.600 0.088 0.000 1.049 117 K CA 1.695 58.021 56.287 0.066 0.000 0.927 117 K CB -0.565 31.974 32.500 0.065 0.000 0.713 117 K HN 0.501 nan 8.250 nan 0.000 0.443 118 Y N 1.209 121.508 120.300 -0.002 0.000 2.181 118 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 118 Y C 2.116 178.015 175.900 -0.002 0.000 1.146 118 Y CA 2.223 60.322 58.100 -0.001 0.000 1.164 118 Y CB -0.581 37.877 38.460 -0.003 0.000 0.982 118 Y HN 0.116 nan 8.280 nan 0.000 0.515 119 T N -0.358 114.239 114.554 0.073 0.000 2.652 119 T HA -0.255 4.095 4.350 0.001 0.000 0.267 119 T C 2.146 176.797 174.700 -0.083 0.000 1.039 119 T CA 2.359 64.449 62.100 -0.016 0.000 1.153 119 T CB -0.685 68.209 68.868 0.043 0.000 0.863 119 T HN 0.629 nan 8.240 nan 0.000 0.428 120 S N 1.515 117.189 115.700 -0.044 0.000 2.382 120 S HA 0.193 4.664 4.470 0.001 0.000 0.228 120 S C 1.186 175.744 174.600 -0.069 0.000 1.027 120 S CA 0.593 58.767 58.200 -0.043 0.000 0.991 120 S CB -0.391 62.798 63.200 -0.018 0.000 0.823 120 S HN 0.579 nan 8.310 nan 0.000 0.469 121 A N 0.000 122.761 122.820 -0.098 0.000 2.254 121 A HA 0.000 4.320 4.320 0.001 0.000 0.244 121 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 121 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486