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_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 -0.006 0.000 0.838 28 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 29 T N 1.567 116.117 114.554 -0.008 0.000 2.902 29 T HA -0.113 4.238 4.350 0.001 0.000 0.317 29 T C 1.011 175.704 174.700 -0.012 0.000 1.064 29 T CA 0.330 62.424 62.100 -0.010 0.000 1.130 29 T CB 0.808 69.670 68.868 -0.010 0.000 1.073 29 T HN 0.304 nan 8.240 nan 0.000 0.524 30 R N 1.373 121.865 120.500 -0.014 0.000 3.351 30 R HA 0.049 4.390 4.340 0.001 0.000 0.296 30 R C -0.234 176.053 176.300 -0.021 0.000 1.427 30 R CA -0.557 55.533 56.100 -0.017 0.000 1.257 30 R CB -0.162 30.128 30.300 -0.017 0.000 1.378 30 R HN 0.519 nan 8.270 nan 0.000 0.610 31 K N 0.502 120.891 120.400 -0.020 0.000 2.472 31 K HA -0.012 4.309 4.320 0.001 0.000 0.280 31 K C -0.251 176.330 176.600 -0.031 0.000 1.028 31 K CA 0.377 56.648 56.287 -0.025 0.000 1.045 31 K CB 0.513 33.002 32.500 -0.019 0.000 0.902 31 K HN 0.117 nan 8.250 nan 0.000 0.478 32 E N 1.232 121.403 120.200 -0.049 0.000 2.342 32 E HA 0.363 4.714 4.350 0.001 0.000 0.257 32 E C -0.142 176.414 176.600 -0.073 0.000 1.150 32 E CA -0.450 55.911 56.400 -0.066 0.000 0.926 32 E CB 1.108 30.745 29.700 -0.104 0.000 1.074 32 E HN 0.851 nan 8.360 nan 0.000 0.449 33 S N -0.540 115.109 115.700 -0.085 0.000 2.694 33 S HA 0.201 4.672 4.470 0.001 0.000 0.273 33 S C -0.850 173.704 174.600 -0.078 0.000 1.180 33 S CA -0.722 57.435 58.200 -0.071 0.000 0.864 33 S CB 0.008 63.234 63.200 0.043 0.000 1.198 33 S HN 0.526 nan 8.310 nan 0.000 0.499 34 Y N 0.780 121.187 120.300 0.178 0.000 2.458 34 Y HA 0.510 5.060 4.550 0.001 0.000 0.256 34 Y C 2.475 178.564 175.900 0.316 0.000 1.159 34 Y CA 0.115 58.421 58.100 0.344 0.000 1.261 34 Y CB -0.246 38.340 38.460 0.210 0.000 1.119 34 Y HN 0.829 nan 8.280 nan 0.000 0.524 35 A N 1.541 124.523 122.820 0.271 0.000 1.909 35 A HA -0.307 4.014 4.320 0.001 0.000 0.221 35 A C 2.139 179.830 177.584 0.179 0.000 1.223 35 A CA 2.714 54.867 52.037 0.193 0.000 0.658 35 A CB -1.194 17.884 19.000 0.129 0.000 0.831 35 A HN 0.665 nan 8.150 nan 0.000 0.462 36 I N -4.208 116.344 120.570 -0.029 0.000 2.546 36 I HA -0.172 3.999 4.170 0.001 0.000 0.255 36 I C 2.219 178.272 176.117 -0.106 0.000 1.163 36 I CA 1.529 62.740 61.300 -0.148 0.000 1.457 36 I CB -0.542 37.225 38.000 -0.389 0.000 1.092 36 I HN 0.361 nan 8.210 nan 0.000 0.434 37 Y N 1.058 121.461 120.300 0.171 0.000 2.314 37 Y HA 0.045 4.596 4.550 0.002 0.000 0.294 37 Y C 2.677 178.667 175.900 0.150 0.000 1.119 37 Y CA 0.782 58.976 58.100 0.157 0.000 1.179 37 Y CB -0.991 37.573 38.460 0.172 0.000 1.025 37 Y HN -0.088 nan 8.280 nan 0.000 0.541 38 V N -0.099 120.006 119.914 0.318 0.000 2.231 38 V HA -0.392 3.729 4.120 0.001 0.000 0.250 38 V C 1.979 178.144 176.094 0.119 0.000 1.058 38 V CA 2.169 64.575 62.300 0.176 0.000 1.022 38 V CB -0.950 30.953 31.823 0.133 0.000 0.640 38 V HN 0.393 nan 8.190 nan 0.000 0.445 39 Y N 0.554 120.893 120.300 0.066 0.000 2.014 39 Y HA -0.353 4.197 4.550 0.001 0.000 0.272 39 Y C 2.639 178.565 175.900 0.044 0.000 1.164 39 Y CA 2.431 60.554 58.100 0.037 0.000 1.114 39 Y CB -0.332 38.133 38.460 0.007 0.000 0.961 39 Y HN 0.164 nan 8.280 nan 0.000 0.489 40 K N -0.741 119.807 120.400 0.246 0.000 2.127 40 K HA -0.233 4.088 4.320 0.001 0.000 0.208 40 K C 1.869 178.552 176.600 0.139 0.000 1.047 40 K CA 1.836 58.222 56.287 0.164 0.000 0.927 40 K CB -0.542 32.046 32.500 0.146 0.000 0.716 40 K HN 0.183 nan 8.250 nan 0.000 0.450 41 V N 1.217 121.213 119.914 0.137 0.000 2.453 41 V HA -0.187 3.934 4.120 0.001 0.000 0.247 41 V C 2.081 178.218 176.094 0.070 0.000 1.048 41 V CA 1.081 63.439 62.300 0.097 0.000 1.049 41 V CB -0.310 31.568 31.823 0.093 0.000 0.672 41 V HN 0.250 nan 8.190 nan 0.000 0.457 42 L N 0.473 121.727 121.223 0.053 0.000 2.043 42 L HA -0.173 4.168 4.340 0.001 0.000 0.212 42 L C 2.436 179.353 176.870 0.078 0.000 1.075 42 L CA 2.013 56.863 54.840 0.017 0.000 0.752 42 L CB -0.748 41.261 42.059 -0.083 0.000 0.891 42 L HN 0.159 nan 8.230 nan 0.000 0.432 43 K N -0.421 120.045 120.400 0.110 0.000 2.057 43 K HA -0.157 4.164 4.320 0.001 0.000 0.207 43 K C 2.104 178.756 176.600 0.087 0.000 1.049 43 K CA 1.457 57.809 56.287 0.109 0.000 0.931 43 K CB -0.640 31.928 32.500 0.114 0.000 0.714 43 K HN 0.548 nan 8.250 nan 0.000 0.440 44 Q N 0.552 120.400 119.800 0.081 0.000 2.197 44 Q HA -0.140 4.201 4.340 0.001 0.000 0.207 44 Q C 2.030 178.071 176.000 0.069 0.000 0.984 44 Q CA 1.907 57.749 55.803 0.067 0.000 0.869 44 Q CB 0.018 28.794 28.738 0.063 0.000 0.906 44 Q HN 0.326 nan 8.270 nan 0.000 0.426 45 V N -4.287 115.685 119.914 0.096 0.000 2.690 45 V HA 0.082 4.203 4.120 0.001 0.000 0.240 45 V C 0.359 176.601 176.094 0.246 0.000 1.078 45 V CA 0.715 63.105 62.300 0.150 0.000 1.102 45 V CB 0.014 31.924 31.823 0.144 0.000 0.800 45 V HN 0.137 nan 8.190 nan 0.000 0.479 46 H N 1.033 120.104 119.070 0.002 0.000 2.348 46 H HA 0.504 5.061 4.556 0.002 0.000 0.232 46 H C -2.257 173.078 175.328 0.012 0.000 1.419 46 H CA -2.260 53.788 56.048 0.001 0.000 1.416 46 H CB 1.092 30.847 29.762 -0.011 0.000 1.510 46 H HN 0.238 nan 8.280 nan 0.000 0.507 47 P HA -0.169 nan 4.420 nan 0.000 0.216 47 P C 0.313 177.648 177.300 0.058 0.000 1.157 47 P CA 1.369 64.502 63.100 0.055 0.000 0.880 47 P CB 0.369 32.083 31.700 0.022 0.000 0.791 48 D N -0.488 119.933 120.400 0.035 0.000 2.943 48 D HA 0.182 4.823 4.640 0.001 0.000 0.249 48 D C -0.582 175.753 176.300 0.059 0.000 1.231 48 D CA 0.246 54.269 54.000 0.038 0.000 0.979 48 D CB -0.682 40.125 40.800 0.012 0.000 1.053 48 D HN 0.061 nan 8.370 nan 0.000 0.504 49 T N -1.655 112.951 114.554 0.085 0.000 2.932 49 T HA 0.736 5.087 4.350 0.001 0.000 0.318 49 T C 0.168 174.908 174.700 0.066 0.000 1.265 49 T CA -1.069 61.082 62.100 0.085 0.000 1.036 49 T CB 1.945 70.893 68.868 0.133 0.000 1.209 49 T HN 0.059 nan 8.240 nan 0.000 0.484 50 G N 0.121 108.945 108.800 0.039 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 -1.543 173.322 174.900 -0.058 0.000 1.353 50 G CA -0.811 44.305 45.100 0.027 0.000 1.043 50 G HN 0.848 nan 8.290 nan 0.000 0.523 51 I N -0.622 119.897 120.570 -0.084 0.000 3.074 51 I HA 0.592 4.763 4.170 0.001 0.000 0.310 51 I C 0.069 176.169 176.117 -0.030 0.000 1.153 51 I CA -0.901 60.326 61.300 -0.121 0.000 0.993 51 I CB 2.451 40.278 38.000 -0.288 0.000 1.237 51 I HN 0.687 nan 8.210 nan 0.000 0.443 52 S N 1.758 117.441 115.700 -0.028 0.000 2.638 52 S HA 0.334 4.805 4.470 0.001 0.000 0.298 52 S C 0.876 175.483 174.600 0.011 0.000 1.111 52 S CA 0.092 58.294 58.200 0.004 0.000 1.027 52 S CB 1.685 64.884 63.200 -0.001 0.000 1.064 52 S HN 0.754 nan 8.310 nan 0.000 0.525 53 S N 1.896 117.613 115.700 0.028 0.000 2.359 53 S HA -0.185 4.286 4.470 0.001 0.000 0.224 53 S C 1.608 176.221 174.600 0.022 0.000 1.035 53 S CA 1.120 59.340 58.200 0.033 0.000 1.018 53 S CB -0.845 62.375 63.200 0.032 0.000 0.876 53 S HN 0.782 nan 8.310 nan 0.000 0.448 54 K N 1.519 121.927 120.400 0.013 0.000 2.152 54 K HA 0.014 4.335 4.320 0.001 0.000 0.206 54 K C 2.369 178.971 176.600 0.003 0.000 1.048 54 K CA 1.275 57.567 56.287 0.009 0.000 0.933 54 K CB -0.458 32.044 32.500 0.004 0.000 0.721 54 K HN 0.554 nan 8.250 nan 0.000 0.447 55 A N 0.382 123.197 122.820 -0.009 0.000 2.021 55 A HA -0.069 4.252 4.320 0.001 0.000 0.216 55 A C 1.942 179.517 177.584 -0.015 0.000 1.163 55 A CA 0.691 52.714 52.037 -0.023 0.000 0.676 55 A CB -0.194 18.778 19.000 -0.046 0.000 0.818 55 A HN 0.189 nan 8.150 nan 0.000 0.453 56 M N -0.226 119.373 119.600 -0.002 0.000 2.132 56 M HA -0.046 4.435 4.480 0.001 0.000 0.263 56 M C 2.215 178.546 176.300 0.050 0.000 1.065 56 M CA 2.005 57.316 55.300 0.019 0.000 1.122 56 M CB -0.620 32.004 32.600 0.040 0.000 1.365 56 M HN 0.329 nan 8.290 nan 0.000 0.411 57 S N -0.013 115.715 115.700 0.046 0.000 2.368 57 S HA -0.106 4.365 4.470 0.001 0.000 0.225 57 S C 1.891 176.530 174.600 0.065 0.000 1.030 57 S CA 1.594 59.829 58.200 0.058 0.000 0.999 57 S CB -0.534 62.693 63.200 0.043 0.000 0.844 57 S HN 0.584 nan 8.310 nan 0.000 0.459 58 I N 1.258 121.855 120.570 0.045 0.000 2.208 58 I HA -0.220 3.951 4.170 0.001 0.000 0.245 58 I C 2.519 178.688 176.117 0.088 0.000 1.097 58 I CA 1.147 62.476 61.300 0.048 0.000 1.363 58 I CB -0.384 37.620 38.000 0.006 0.000 1.051 58 I HN 0.347 nan 8.210 nan 0.000 0.413 59 M N 0.090 119.731 119.600 0.069 0.000 2.229 59 M HA -0.176 4.305 4.480 0.001 0.000 0.264 59 M C 2.009 178.420 176.300 0.184 0.000 1.063 59 M CA 1.651 57.022 55.300 0.119 0.000 1.114 59 M CB -1.552 31.081 32.600 0.056 0.000 1.387 59 M HN 0.265 nan 8.290 nan 0.000 0.420 60 N N 0.182 118.974 118.700 0.154 0.000 2.171 60 N HA -0.065 4.676 4.740 0.001 0.000 0.184 60 N C 1.630 177.228 175.510 0.147 0.000 1.021 60 N CA 1.557 54.715 53.050 0.181 0.000 0.854 60 N CB 0.094 38.692 38.487 0.185 0.000 0.994 60 N HN 0.141 nan 8.380 nan 0.000 0.426 61 S N -0.087 115.690 115.700 0.129 0.000 2.359 61 S HA -0.147 4.324 4.470 0.001 0.000 0.224 61 S C 1.620 176.291 174.600 0.119 0.000 1.035 61 S CA 1.084 59.348 58.200 0.107 0.000 1.018 61 S CB -0.623 62.634 63.200 0.095 0.000 0.876 61 S HN 0.478 nan 8.310 nan 0.000 0.448 62 F N 2.762 122.713 119.950 0.002 0.000 2.091 62 F HA -0.186 4.342 4.527 0.002 0.000 0.299 62 F C 2.098 177.880 175.800 -0.031 0.000 1.103 62 F CA 1.249 59.241 58.000 -0.014 0.000 1.228 62 F CB -0.732 38.253 39.000 -0.025 0.000 0.984 62 F HN -0.009 nan 8.300 nan 0.000 0.477 63 V N 1.248 121.042 119.914 -0.201 0.000 2.358 63 V HA -0.320 3.801 4.120 0.001 0.000 0.246 63 V C 2.285 178.216 176.094 -0.271 0.000 1.047 63 V CA 2.167 64.213 62.300 -0.423 0.000 1.035 63 V CB -0.915 30.573 31.823 -0.558 0.000 0.658 63 V HN 0.406 nan 8.190 nan 0.000 0.452 64 N N 0.508 119.156 118.700 -0.087 0.000 2.120 64 N HA -0.196 4.545 4.740 0.001 0.000 0.188 64 N C 1.726 177.243 175.510 0.011 0.000 1.024 64 N CA 1.815 54.865 53.050 0.000 0.000 0.852 64 N CB -0.455 38.050 38.487 0.030 0.000 1.003 64 N HN 0.604 nan 8.380 nan 0.000 0.424 65 D N 1.434 121.811 120.400 -0.038 0.000 2.104 65 D HA -0.109 4.532 4.640 0.001 0.000 0.194 65 D C 1.895 178.153 176.300 -0.070 0.000 0.994 65 D CA 0.873 54.853 54.000 -0.032 0.000 0.830 65 D CB -0.121 40.668 40.800 -0.017 0.000 0.959 65 D HN -0.008 nan 8.370 nan 0.000 0.452 66 V N 0.165 119.951 119.914 -0.213 0.000 2.358 66 V HA -0.147 3.974 4.120 0.001 0.000 0.246 66 V C 2.358 178.388 176.094 -0.107 0.000 1.047 66 V CA 1.637 63.794 62.300 -0.238 0.000 1.035 66 V CB -0.910 30.620 31.823 -0.489 0.000 0.658 66 V HN 0.217 nan 8.190 nan 0.000 0.452 67 F N 1.271 121.098 119.950 -0.204 0.000 2.065 67 F HA -0.259 4.269 4.527 0.001 0.000 0.298 67 F C 2.450 178.202 175.800 -0.080 0.000 1.112 67 F CA 2.339 60.263 58.000 -0.127 0.000 1.212 67 F CB -0.043 38.905 39.000 -0.087 0.000 0.975 67 F HN 0.163 nan 8.300 nan 0.000 0.476 68 E N -0.091 120.284 120.200 0.291 0.000 2.058 68 E HA -0.232 4.119 4.350 0.001 0.000 0.194 68 E C 2.291 178.910 176.600 0.031 0.000 0.997 68 E CA 1.526 58.034 56.400 0.180 0.000 0.801 68 E CB -0.187 29.585 29.700 0.119 0.000 0.746 68 E HN 0.394 nan 8.360 nan 0.000 0.450 69 R N 0.263 120.761 120.500 -0.005 0.000 2.081 69 R HA -0.119 4.222 4.340 0.001 0.000 0.235 69 R C 2.402 178.663 176.300 -0.065 0.000 1.131 69 R CA 1.177 57.259 56.100 -0.030 0.000 0.960 69 R CB -0.349 29.932 30.300 -0.032 0.000 0.856 69 R HN 0.265 nan 8.270 nan 0.000 0.436 70 I N 0.420 120.922 120.570 -0.113 0.000 2.193 70 I HA -0.191 3.979 4.170 0.001 0.000 0.240 70 I C 2.695 178.708 176.117 -0.175 0.000 1.084 70 I CA 1.059 62.269 61.300 -0.151 0.000 1.365 70 I CB -0.581 37.299 38.000 -0.200 0.000 1.064 70 I HN 0.131 nan 8.210 nan 0.000 0.410 71 A N 1.307 123.979 122.820 -0.245 0.000 1.892 71 A HA -0.188 4.133 4.320 0.001 0.000 0.218 71 A C 2.431 179.952 177.584 -0.105 0.000 1.188 71 A CA 2.231 54.134 52.037 -0.223 0.000 0.631 71 A CB -1.556 17.290 19.000 -0.258 0.000 0.822 71 A HN 0.482 nan 8.150 nan 0.000 0.447 72 G N -0.923 107.840 108.800 -0.061 0.000 2.418 72 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 72 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 72 G C 1.471 176.337 174.900 -0.057 0.000 1.158 72 G CA 0.990 46.069 45.100 -0.036 0.000 0.771 72 G HN 0.465 nan 8.290 nan 0.000 0.545 73 E N 0.841 121.004 120.200 -0.062 0.000 2.051 73 E HA -0.088 4.263 4.350 0.001 0.000 0.192 73 E C 2.994 179.540 176.600 -0.089 0.000 0.991 73 E CA 1.045 57.407 56.400 -0.062 0.000 0.799 73 E CB -0.555 29.118 29.700 -0.046 0.000 0.748 73 E HN 0.317 nan 8.360 nan 0.000 0.449 74 A N 0.921 123.684 122.820 -0.095 0.000 1.892 74 A HA -0.239 4.082 4.320 0.001 0.000 0.218 74 A C 2.448 179.965 177.584 -0.112 0.000 1.188 74 A CA 2.310 54.285 52.037 -0.103 0.000 0.631 74 A CB -0.911 18.019 19.000 -0.117 0.000 0.822 74 A HN 0.287 nan 8.150 nan 0.000 0.447 75 S N -0.733 114.911 115.700 -0.094 0.000 2.365 75 S HA -0.255 4.216 4.470 0.001 0.000 0.225 75 S C 2.205 176.770 174.600 -0.059 0.000 1.039 75 S CA 1.912 60.077 58.200 -0.058 0.000 1.033 75 S CB -0.329 62.871 63.200 0.000 0.000 0.887 75 S HN 0.623 nan 8.310 nan 0.000 0.447 76 R N -0.115 120.269 120.500 -0.195 0.000 2.066 76 R HA 0.004 4.345 4.340 0.001 0.000 0.232 76 R C 2.255 178.071 176.300 -0.805 0.000 1.131 76 R CA 1.259 57.019 56.100 -0.568 0.000 0.955 76 R CB -0.545 29.343 30.300 -0.686 0.000 0.851 76 R HN 0.300 nan 8.270 nan 0.000 0.432 77 L N 0.882 121.859 121.223 -0.411 0.000 1.991 77 L HA -0.283 4.058 4.340 0.001 0.000 0.221 77 L C 2.391 179.197 176.870 -0.106 0.000 1.079 77 L CA 2.251 56.996 54.840 -0.158 0.000 0.778 77 L CB -1.454 40.563 42.059 -0.071 0.000 0.893 77 L HN 0.244 nan 8.230 nan 0.000 0.437 78 A N -1.229 121.506 122.820 -0.141 0.000 1.859 78 A HA -0.301 4.019 4.320 0.001 0.000 0.218 78 A C 2.165 179.666 177.584 -0.139 0.000 1.209 78 A CA 2.043 53.987 52.037 -0.154 0.000 0.639 78 A CB -1.103 17.757 19.000 -0.233 0.000 0.835 78 A HN 0.623 nan 8.150 nan 0.000 0.450 79 H N -1.524 117.472 119.070 -0.123 0.000 2.267 79 H HA -0.237 4.319 4.556 0.001 0.000 0.291 79 H C 2.100 177.469 175.328 0.068 0.000 1.094 79 H CA 2.267 58.278 56.048 -0.062 0.000 1.227 79 H CB -0.826 28.863 29.762 -0.120 0.000 1.351 79 H HN 0.782 nan 8.280 nan 0.000 0.483 80 Y N 0.683 121.059 120.300 0.127 0.000 2.241 80 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 80 Y C 1.697 177.618 175.900 0.037 0.000 1.166 80 Y CA 0.465 58.604 58.100 0.064 0.000 1.203 80 Y CB 0.034 38.519 38.460 0.041 0.000 0.977 80 Y HN 0.232 nan 8.280 nan 0.000 0.529 81 N N 0.346 119.150 118.700 0.173 0.000 2.279 81 N HA 0.036 4.777 4.740 0.001 0.000 0.226 81 N C -0.478 175.062 175.510 0.049 0.000 1.126 81 N CA 0.149 53.252 53.050 0.089 0.000 0.846 81 N CB 0.268 38.790 38.487 0.059 0.000 1.050 81 N HN 0.227 nan 8.380 nan 0.000 0.502 82 K N 0.920 121.357 120.400 0.061 0.000 3.490 82 K HA -0.222 4.099 4.320 0.001 0.000 0.273 82 K C -0.393 176.206 176.600 -0.001 0.000 0.916 82 K CA 0.772 57.081 56.287 0.036 0.000 0.718 82 K CB -0.804 31.720 32.500 0.039 0.000 1.477 82 K HN 0.342 nan 8.250 nan 0.000 0.452 83 R N -0.972 119.506 120.500 -0.038 0.000 2.707 83 R HA 0.243 4.584 4.340 0.001 0.000 0.272 83 R C 0.147 176.380 176.300 -0.113 0.000 1.011 83 R CA -0.597 55.468 56.100 -0.057 0.000 0.893 83 R CB 1.620 31.894 30.300 -0.043 0.000 1.233 83 R HN 0.117 nan 8.270 nan 0.000 0.464 84 S N -0.517 115.127 115.700 -0.093 0.000 2.539 84 S HA 0.098 4.569 4.470 0.001 0.000 0.221 84 S C 0.022 174.562 174.600 -0.101 0.000 0.987 84 S CA -0.274 57.860 58.200 -0.110 0.000 0.929 84 S CB 0.672 63.832 63.200 -0.067 0.000 0.832 84 S HN 0.593 nan 8.310 nan 0.000 0.492 85 T N 2.021 116.522 114.554 -0.089 0.000 2.848 85 T HA 0.565 4.916 4.350 0.001 0.000 0.285 85 T C -0.470 174.183 174.700 -0.078 0.000 0.995 85 T CA -0.452 61.606 62.100 -0.071 0.000 0.970 85 T CB 1.634 70.474 68.868 -0.047 0.000 0.976 85 T HN 0.110 nan 8.240 nan 0.000 0.441 86 I N 3.921 124.446 120.570 -0.076 0.000 2.287 86 I HA 0.272 4.442 4.170 0.001 0.000 0.290 86 I C 1.178 177.256 176.117 -0.065 0.000 1.069 86 I CA -0.353 60.900 61.300 -0.078 0.000 1.237 86 I CB 0.684 38.633 38.000 -0.086 0.000 1.418 86 I HN 0.781 nan 8.210 nan 0.000 0.481 87 T N 1.022 115.540 114.554 -0.059 0.000 2.910 87 T HA 0.196 4.547 4.350 0.001 0.000 0.279 87 T C 1.379 176.045 174.700 -0.056 0.000 0.989 87 T CA -0.062 62.009 62.100 -0.048 0.000 0.968 87 T CB 1.564 70.411 68.868 -0.034 0.000 1.135 87 T HN 0.531 nan 8.240 nan 0.000 0.562 88 S N 0.035 115.706 115.700 -0.048 0.000 2.419 88 S HA -0.187 4.284 4.470 0.001 0.000 0.233 88 S C 2.089 176.663 174.600 -0.044 0.000 1.016 88 S CA 1.129 59.298 58.200 -0.051 0.000 0.974 88 S CB -0.743 62.434 63.200 -0.039 0.000 0.786 88 S HN 0.851 nan 8.310 nan 0.000 0.492 89 R N 1.274 121.754 120.500 -0.034 0.000 2.062 89 R HA -0.055 4.285 4.340 0.001 0.000 0.231 89 R C 2.174 178.453 176.300 -0.035 0.000 1.136 89 R CA 1.620 57.703 56.100 -0.028 0.000 0.948 89 R CB -0.438 29.850 30.300 -0.020 0.000 0.845 89 R HN 0.365 nan 8.270 nan 0.000 0.430 90 E N 0.723 120.897 120.200 -0.044 0.000 2.021 90 E HA -0.200 4.151 4.350 0.001 0.000 0.200 90 E C 1.876 178.438 176.600 -0.063 0.000 1.015 90 E CA 1.744 58.112 56.400 -0.053 0.000 0.824 90 E CB -0.270 29.390 29.700 -0.067 0.000 0.762 90 E HN 0.272 nan 8.360 nan 0.000 0.454 91 I N 1.124 121.646 120.570 -0.079 0.000 2.300 91 I HA -0.323 3.848 4.170 0.001 0.000 0.252 91 I C 2.380 178.451 176.117 -0.077 0.000 1.119 91 I CA 1.530 62.772 61.300 -0.097 0.000 1.384 91 I CB -1.072 36.860 38.000 -0.113 0.000 1.062 91 I HN 0.318 nan 8.210 nan 0.000 0.426 92 Q N 0.434 120.200 119.800 -0.057 0.000 1.965 92 Q HA -0.219 4.122 4.340 0.001 0.000 0.200 92 Q C 2.332 178.311 176.000 -0.036 0.000 0.981 92 Q CA 2.768 58.545 55.803 -0.042 0.000 0.834 92 Q CB -0.199 28.521 28.738 -0.030 0.000 0.900 92 Q HN 0.487 nan 8.270 nan 0.000 0.426 93 T N -0.570 113.967 114.554 -0.029 0.000 2.759 93 T HA -0.148 4.203 4.350 0.001 0.000 0.269 93 T C 1.787 176.474 174.700 -0.021 0.000 1.042 93 T CA 1.677 63.766 62.100 -0.019 0.000 1.140 93 T CB -0.511 68.352 68.868 -0.008 0.000 0.864 93 T HN 0.441 nan 8.240 nan 0.000 0.455 94 A N 0.933 123.732 122.820 -0.035 0.000 1.884 94 A HA -0.076 4.245 4.320 0.001 0.000 0.219 94 A C 2.701 180.260 177.584 -0.042 0.000 1.197 94 A CA 2.292 54.303 52.037 -0.043 0.000 0.637 94 A CB -1.403 17.554 19.000 -0.071 0.000 0.827 94 A HN 0.488 nan 8.150 nan 0.000 0.450 95 V N -0.045 119.839 119.914 -0.049 0.000 2.380 95 V HA -0.295 3.826 4.120 0.001 0.000 0.251 95 V C 2.622 178.701 176.094 -0.026 0.000 1.063 95 V CA 2.380 64.655 62.300 -0.042 0.000 1.055 95 V CB -0.767 31.030 31.823 -0.043 0.000 0.657 95 V HN 0.539 nan 8.190 nan 0.000 0.455 96 R N -0.853 119.634 120.500 -0.021 0.000 2.236 96 R HA 0.055 4.396 4.340 0.001 0.000 0.208 96 R C 1.972 178.267 176.300 -0.009 0.000 1.036 96 R CA 0.818 56.909 56.100 -0.014 0.000 1.001 96 R CB -0.124 30.168 30.300 -0.013 0.000 0.896 96 R HN 0.449 nan 8.270 nan 0.000 0.464 97 L N -0.521 120.698 121.223 -0.007 0.000 2.416 97 L HA 0.029 4.369 4.340 0.001 0.000 0.216 97 L C 1.836 178.705 176.870 -0.002 0.000 1.098 97 L CA 0.304 55.144 54.840 0.000 0.000 0.840 97 L CB 0.094 42.159 42.059 0.009 0.000 0.981 97 L HN 0.068 nan 8.230 nan 0.000 0.462 98 L N -0.609 120.608 121.223 -0.010 0.000 2.477 98 L HA 0.238 4.579 4.340 0.001 0.000 0.220 98 L C 0.168 177.036 176.870 -0.003 0.000 1.106 98 L CA 0.558 55.392 54.840 -0.010 0.000 0.851 98 L CB 0.519 42.563 42.059 -0.024 0.000 0.994 98 L HN 0.042 nan 8.230 nan 0.000 0.462 99 L N -0.306 120.915 121.223 -0.003 0.000 2.362 99 L HA 0.461 4.801 4.340 0.001 0.000 0.271 99 L C -2.202 174.669 176.870 0.002 0.000 1.002 99 L CA -2.020 52.822 54.840 0.004 0.000 0.818 99 L CB 1.210 43.272 42.059 0.004 0.000 1.298 99 L HN -0.204 nan 8.230 nan 0.000 0.420 100 P HA 0.069 nan 4.420 nan 0.000 0.265 100 P C 1.006 178.300 177.300 -0.011 0.000 1.222 100 P CA 0.152 63.252 63.100 0.001 0.000 0.767 100 P CB 1.030 32.735 31.700 0.009 0.000 0.801 101 G N 3.918 112.707 108.800 -0.018 0.000 3.260 101 G HA2 -0.439 3.522 3.960 0.001 0.000 0.350 101 G HA3 -0.439 3.522 3.960 0.001 0.000 0.350 101 G C 1.447 176.311 174.900 -0.059 0.000 1.902 101 G CA 1.682 46.763 45.100 -0.033 0.000 2.102 101 G HN 0.513 nan 8.290 nan 0.000 0.906 102 E N -0.508 119.656 120.200 -0.060 0.000 2.140 102 E HA 0.182 4.533 4.350 0.001 0.000 0.191 102 E C 2.443 178.972 176.600 -0.118 0.000 0.973 102 E CA 0.437 56.767 56.400 -0.117 0.000 0.829 102 E CB -0.332 29.324 29.700 -0.073 0.000 0.781 102 E HN 0.332 nan 8.360 nan 0.000 0.466 103 L N 0.212 121.423 121.223 -0.020 0.000 2.109 103 L HA 0.122 4.462 4.340 0.001 0.000 0.207 103 L C 2.073 178.961 176.870 0.030 0.000 1.086 103 L CA 1.790 56.655 54.840 0.042 0.000 0.760 103 L CB -0.971 41.119 42.059 0.052 0.000 0.910 103 L HN 0.188 nan 8.230 nan 0.000 0.437 104 A N -0.938 121.879 122.820 -0.006 0.000 1.877 104 A HA -0.246 4.075 4.320 0.001 0.000 0.216 104 A C 2.406 179.975 177.584 -0.025 0.000 1.186 104 A CA 1.801 53.831 52.037 -0.011 0.000 0.620 104 A CB -0.510 18.479 19.000 -0.020 0.000 0.822 104 A HN 0.371 nan 8.150 nan 0.000 0.443 105 K N -1.086 119.266 120.400 -0.079 0.000 2.015 105 K HA -0.256 4.065 4.320 0.001 0.000 0.216 105 K C 1.943 178.501 176.600 -0.069 0.000 1.052 105 K CA 2.250 58.466 56.287 -0.120 0.000 0.937 105 K CB -0.399 31.959 32.500 -0.236 0.000 0.719 105 K HN 0.783 nan 8.250 nan 0.000 0.446 106 H N -0.592 118.480 119.070 0.003 0.000 2.293 106 H HA -0.114 4.443 4.556 0.001 0.000 0.300 106 H C 2.098 177.427 175.328 0.002 0.000 1.082 106 H CA 1.100 57.151 56.048 0.005 0.000 1.308 106 H CB -0.086 29.681 29.762 0.008 0.000 1.375 106 H HN 0.354 nan 8.280 nan 0.000 0.495 107 A N 0.704 123.600 122.820 0.128 0.000 1.881 107 A HA -0.251 4.070 4.320 0.001 0.000 0.219 107 A C 2.633 180.237 177.584 0.033 0.000 1.215 107 A CA 2.342 54.415 52.037 0.059 0.000 0.648 107 A CB -1.189 17.830 19.000 0.031 0.000 0.832 107 A HN 0.234 nan 8.150 nan 0.000 0.455 108 V N -0.211 119.715 119.914 0.020 0.000 2.252 108 V HA -0.287 3.834 4.120 0.001 0.000 0.249 108 V C 2.787 178.893 176.094 0.020 0.000 1.056 108 V CA 2.552 64.856 62.300 0.008 0.000 1.022 108 V CB -1.210 30.613 31.823 -0.002 0.000 0.641 108 V HN 0.767 nan 8.190 nan 0.000 0.445 109 S N -0.201 115.522 115.700 0.038 0.000 2.427 109 S HA -0.328 4.143 4.470 0.001 0.000 0.231 109 S C 2.020 176.644 174.600 0.040 0.000 1.045 109 S CA 2.276 60.505 58.200 0.048 0.000 1.154 109 S CB -0.535 62.718 63.200 0.088 0.000 1.093 109 S HN 0.684 nan 8.310 nan 0.000 0.422 110 E N 0.355 120.582 120.200 0.046 0.000 2.171 110 E HA -0.136 4.215 4.350 0.001 0.000 0.197 110 E C 2.164 178.773 176.600 0.015 0.000 0.997 110 E CA 1.198 57.615 56.400 0.029 0.000 0.810 110 E CB -0.894 28.823 29.700 0.027 0.000 0.738 110 E HN 0.711 nan 8.360 nan 0.000 0.467 111 G N 0.904 109.710 108.800 0.009 0.000 2.404 111 G HA2 -0.218 3.743 3.960 0.001 0.000 0.214 111 G HA3 -0.218 3.743 3.960 0.001 0.000 0.214 111 G C 1.681 176.580 174.900 -0.002 0.000 1.189 111 G CA 1.296 46.391 45.100 -0.008 0.000 0.789 111 G HN 0.219 nan 8.290 nan 0.000 0.533 112 T N 0.654 115.211 114.554 0.006 0.000 2.788 112 T HA -0.092 4.259 4.350 0.001 0.000 0.268 112 T C 2.149 176.862 174.700 0.022 0.000 1.044 112 T CA 1.535 63.642 62.100 0.012 0.000 1.139 112 T CB -0.127 68.748 68.868 0.012 0.000 0.867 112 T HN 0.419 nan 8.240 nan 0.000 0.454 113 K N 1.524 121.938 120.400 0.024 0.000 1.978 113 K HA -0.082 4.239 4.320 0.001 0.000 0.214 113 K C 2.593 179.216 176.600 0.038 0.000 1.049 113 K CA 1.464 57.769 56.287 0.030 0.000 0.939 113 K CB -0.494 32.023 32.500 0.028 0.000 0.721 113 K HN 0.251 nan 8.250 nan 0.000 0.441 114 A N 0.796 123.635 122.820 0.031 0.000 1.978 114 A HA -0.112 4.209 4.320 0.001 0.000 0.220 114 A C 2.239 179.861 177.584 0.064 0.000 1.170 114 A CA 1.751 53.811 52.037 0.039 0.000 0.636 114 A CB -0.623 18.384 19.000 0.012 0.000 0.810 114 A HN 0.232 nan 8.150 nan 0.000 0.448 115 V N 0.329 120.271 119.914 0.046 0.000 2.229 115 V HA -0.258 3.863 4.120 0.001 0.000 0.243 115 V C 2.936 179.114 176.094 0.140 0.000 1.042 115 V CA 2.561 64.908 62.300 0.077 0.000 1.000 115 V CB -1.578 30.266 31.823 0.035 0.000 0.637 115 V HN 0.756 nan 8.190 nan 0.000 0.446 116 T N -0.883 113.722 114.554 0.085 0.000 2.653 116 T HA -0.348 4.003 4.350 0.001 0.000 0.268 116 T C 1.869 176.614 174.700 0.075 0.000 1.035 116 T CA 1.914 64.056 62.100 0.071 0.000 1.154 116 T CB -0.422 68.472 68.868 0.042 0.000 0.862 116 T HN 0.354 nan 8.240 nan 0.000 0.441 117 K N 0.014 120.462 120.400 0.080 0.000 2.103 117 K HA -0.165 4.156 4.320 0.001 0.000 0.207 117 K C 2.228 178.887 176.600 0.099 0.000 1.048 117 K CA 1.563 57.895 56.287 0.074 0.000 0.930 117 K CB -0.322 32.220 32.500 0.070 0.000 0.716 117 K HN 0.610 nan 8.250 nan 0.000 0.444 118 Y N 1.261 121.565 120.300 0.006 0.000 2.263 118 Y HA -0.153 4.398 4.550 0.001 0.000 0.292 118 Y C 2.018 177.921 175.900 0.005 0.000 1.130 118 Y CA 2.032 60.136 58.100 0.006 0.000 1.179 118 Y CB -0.395 38.068 38.460 0.005 0.000 0.998 118 Y HN 0.066 nan 8.280 nan 0.000 0.532 119 T N -2.188 112.362 114.554 -0.006 0.000 3.118 119 T HA -0.015 4.335 4.350 0.001 0.000 0.260 119 T C 1.836 176.474 174.700 -0.104 0.000 1.139 119 T CA 0.828 62.859 62.100 -0.115 0.000 1.085 119 T CB -0.349 68.535 68.868 0.026 0.000 0.934 119 T HN 0.258 nan 8.240 nan 0.000 0.518 120 S N 2.031 117.691 115.700 -0.067 0.000 2.343 120 S HA 0.284 4.755 4.470 0.001 0.000 0.212 120 S C 1.601 176.147 174.600 -0.090 0.000 1.033 120 S CA 0.585 58.752 58.200 -0.054 0.000 1.004 120 S CB -0.691 62.495 63.200 -0.023 0.000 0.977 120 S HN 0.846 nan 8.310 nan 0.000 0.427 121 A N 1.797 124.553 122.820 -0.107 0.000 2.448 121 A HA 0.481 4.802 4.320 0.001 0.000 0.239 121 A C 0.352 177.815 177.584 -0.201 0.000 1.080 121 A CA 0.211 52.175 52.037 -0.121 0.000 0.779 121 A CB 0.219 19.166 19.000 -0.089 0.000 1.026 121 A HN 0.426 nan 8.150 nan 0.000 0.499 122 K N 0.000 120.311 120.400 -0.148 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.196 56.287 -0.151 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