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 1vqs_1_D DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHXFYE IRTYRLKNGA IPAYLKVVED EGIEIQKSHL GELVGYFFSE DATA SEQUENCE IGPINEIVHI WAFSSLDDRA ERRARLXADP RWLSFLPKIR DLIEVAENKI DATA SEQUENCE XKPARFSPL 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.239 175.328 -0.149 0.000 0.993 -5 H CA 0.000 55.967 56.048 -0.136 0.000 1.023 -5 H CB 0.000 29.730 29.762 -0.054 0.000 1.292 -4 H N -1.425 117.458 119.070 -0.313 0.000 2.985 -4 H HA 0.545 5.101 4.556 -0.000 0.000 0.360 -4 H C -0.728 174.441 175.328 -0.265 0.000 1.221 -4 H CA -0.872 54.981 56.048 -0.326 0.000 1.121 -4 H CB 0.932 30.427 29.762 -0.445 0.000 1.854 -4 H HN 0.020 nan 8.280 nan 0.000 0.551 -3 H N -0.227 118.873 119.070 0.050 0.000 2.690 -3 H HA 0.075 4.631 4.556 -0.000 0.000 0.365 -3 H C 1.605 177.047 175.328 0.189 0.000 1.142 -3 H CA 1.201 57.292 56.048 0.071 0.000 1.417 -3 H CB 0.815 30.627 29.762 0.083 0.000 1.446 -3 H HN 1.003 nan 8.280 nan 0.000 0.599 -2 H N 1.123 120.341 119.070 0.247 0.000 2.290 -2 H HA -0.074 4.481 4.556 -0.000 0.000 0.298 -2 H C 1.091 176.559 175.328 0.232 0.000 1.087 -2 H CA 1.763 57.926 56.048 0.191 0.000 1.291 -2 H CB -1.153 28.675 29.762 0.109 0.000 1.369 -2 H HN 0.887 nan 8.280 nan 0.000 0.492 -1 H N -0.114 119.061 119.070 0.174 0.000 2.562 -1 H HA 0.674 5.230 4.556 -0.000 0.000 0.314 -1 H C -0.156 175.262 175.328 0.149 0.000 1.079 -1 H CA 0.005 56.108 56.048 0.091 0.000 1.349 -1 H CB -0.136 29.647 29.762 0.036 0.000 1.432 -1 H HN 1.241 nan 8.280 nan 0.000 0.479 3 Y N 1.576 122.058 120.300 0.302 0.000 2.328 3 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 3 Y C -0.030 176.015 175.900 0.242 0.000 0.966 3 Y CA -0.868 57.363 58.100 0.218 0.000 1.136 3 Y CB 1.720 40.247 38.460 0.111 0.000 1.170 3 Y HN 0.479 nan 8.280 nan 0.000 0.470 4 E N 4.591 125.011 120.200 0.368 0.000 2.174 4 E HA 0.469 4.819 4.350 -0.000 0.000 0.282 4 E C -1.213 175.532 176.600 0.241 0.000 0.992 4 E CA -0.372 56.216 56.400 0.313 0.000 0.803 4 E CB 0.691 30.627 29.700 0.393 0.000 1.090 4 E HN 0.622 nan 8.360 nan 0.000 0.396 5 I N 5.295 125.954 120.570 0.148 0.000 2.355 5 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 5 I C -0.075 176.029 176.117 -0.022 0.000 0.999 5 I CA -0.670 60.666 61.300 0.060 0.000 1.163 5 I CB 1.358 39.395 38.000 0.062 0.000 1.316 5 I HN 0.370 nan 8.210 nan 0.000 0.454 6 R N 4.319 124.706 120.500 -0.187 0.000 2.387 6 R HA 0.590 4.929 4.340 -0.000 0.000 0.314 6 R C -0.929 175.155 176.300 -0.360 0.000 0.958 6 R CA -0.600 55.318 56.100 -0.303 0.000 0.846 6 R CB 2.062 32.000 30.300 -0.603 0.000 1.147 6 R HN 0.458 nan 8.270 nan 0.000 0.447 7 T N 3.408 117.874 114.554 -0.146 0.000 2.809 7 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 7 T C -1.187 173.605 174.700 0.154 0.000 0.992 7 T CA -0.561 61.504 62.100 -0.059 0.000 0.957 7 T CB 0.606 69.485 68.868 0.019 0.000 0.942 7 T HN 0.242 nan 8.240 nan 0.000 0.439 8 Y N 1.557 121.902 120.300 0.075 0.000 2.393 8 Y HA 0.548 5.097 4.550 -0.000 0.000 0.341 8 Y C 0.435 176.341 175.900 0.010 0.000 0.988 8 Y CA -1.928 56.199 58.100 0.046 0.000 1.078 8 Y CB 1.252 39.732 38.460 0.033 0.000 1.203 8 Y HN 0.449 nan 8.280 nan 0.000 0.453 9 R N 4.131 124.732 120.500 0.169 0.000 2.229 9 R HA 0.553 4.893 4.340 -0.000 0.000 0.332 9 R C -1.170 175.159 176.300 0.049 0.000 0.989 9 R CA -0.323 55.830 56.100 0.087 0.000 0.842 9 R CB 0.399 30.738 30.300 0.065 0.000 1.119 9 R HN 0.756 nan 8.270 nan 0.000 0.456 10 L N 3.059 124.295 121.223 0.022 0.000 2.439 10 L HA 0.327 4.667 4.340 -0.000 0.000 0.259 10 L C 0.301 177.177 176.870 0.010 0.000 1.129 10 L CA -1.013 53.823 54.840 -0.006 0.000 0.803 10 L CB 0.703 42.737 42.059 -0.041 0.000 1.161 10 L HN 0.532 nan 8.230 nan 0.000 0.462 11 K N 2.050 122.455 120.400 0.009 0.000 2.543 11 K HA -0.179 4.141 4.320 -0.000 0.000 0.279 11 K C -0.009 176.603 176.600 0.020 0.000 1.001 11 K CA 0.343 56.638 56.287 0.013 0.000 1.088 11 K CB 0.064 32.571 32.500 0.013 0.000 0.863 11 K HN 0.507 nan 8.250 nan 0.000 0.488 12 N N 3.176 121.888 118.700 0.020 0.000 2.359 12 N HA 0.092 4.832 4.740 -0.000 0.000 0.261 12 N C 0.816 176.341 175.510 0.026 0.000 1.267 12 N CA 1.752 54.817 53.050 0.025 0.000 0.864 12 N CB 0.233 38.733 38.487 0.022 0.000 1.063 12 N HN 0.779 nan 8.380 nan 0.000 0.474 13 G N 1.841 110.660 108.800 0.032 0.000 2.176 13 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.253 13 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.253 13 G C 0.733 175.652 174.900 0.032 0.000 0.979 13 G CA 0.476 45.595 45.100 0.031 0.000 0.641 13 G HN 0.940 nan 8.290 nan 0.000 0.530 14 A N -0.158 122.685 122.820 0.038 0.000 2.251 14 A HA 0.608 4.928 4.320 -0.000 0.000 0.209 14 A C 2.150 179.781 177.584 0.079 0.000 1.187 14 A CA 1.045 53.114 52.037 0.054 0.000 0.823 14 A CB -0.217 18.818 19.000 0.059 0.000 0.846 14 A HN 0.604 nan 8.150 nan 0.000 0.486 15 I N 0.540 121.142 120.570 0.053 0.000 2.118 15 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 15 I C -0.500 175.631 176.117 0.025 0.000 1.070 15 I CA 1.658 62.986 61.300 0.047 0.000 1.327 15 I CB -1.053 36.955 38.000 0.015 0.000 1.034 15 I HN 0.204 nan 8.210 nan 0.000 0.405 16 P HA -0.193 nan 4.420 nan 0.000 0.215 16 P C 1.453 178.755 177.300 0.003 0.000 1.157 16 P CA 1.992 65.063 63.100 -0.048 0.000 0.868 16 P CB -0.073 31.605 31.700 -0.038 0.000 0.788 17 A N -1.442 121.400 122.820 0.037 0.000 1.902 17 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 17 A C 2.331 179.959 177.584 0.073 0.000 1.181 17 A CA 1.583 53.645 52.037 0.042 0.000 0.623 17 A CB -1.917 17.107 19.000 0.040 0.000 0.818 17 A HN 0.181 nan 8.150 nan 0.000 0.443 18 Y N 0.515 120.819 120.300 0.007 0.000 2.114 18 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 18 Y C 1.989 177.919 175.900 0.050 0.000 1.143 18 Y CA 2.016 60.144 58.100 0.048 0.000 1.135 18 Y CB -0.305 38.208 38.460 0.089 0.000 0.980 18 Y HN 0.209 nan 8.280 nan 0.000 0.499 19 L N 0.344 121.658 121.223 0.151 0.000 2.083 19 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 19 L C 2.586 179.404 176.870 -0.087 0.000 1.083 19 L CA 1.873 56.712 54.840 -0.001 0.000 0.752 19 L CB -0.576 41.453 42.059 -0.050 0.000 0.899 19 L HN 0.207 nan 8.230 nan 0.000 0.433 20 K N -0.011 120.357 120.400 -0.055 0.000 2.026 20 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 20 K C 2.063 178.636 176.600 -0.046 0.000 1.048 20 K CA 1.539 57.796 56.287 -0.050 0.000 0.929 20 K CB -0.153 32.329 32.500 -0.030 0.000 0.713 20 K HN 0.082 nan 8.250 nan 0.000 0.439 21 V N 0.429 120.322 119.914 -0.035 0.000 2.548 21 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 21 V C 1.971 178.119 176.094 0.090 0.000 1.055 21 V CA 1.255 63.575 62.300 0.033 0.000 1.065 21 V CB 0.207 32.042 31.823 0.020 0.000 0.681 21 V HN 0.236 nan 8.190 nan 0.000 0.462 22 V N 0.152 120.032 119.914 -0.056 0.000 2.358 22 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 22 V C 2.411 178.397 176.094 -0.179 0.000 1.047 22 V CA 2.466 64.692 62.300 -0.123 0.000 1.035 22 V CB -0.608 31.026 31.823 -0.314 0.000 0.658 22 V HN 0.724 nan 8.190 nan 0.000 0.452 23 E N 0.080 120.182 120.200 -0.164 0.000 2.051 23 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 23 E C 1.807 178.347 176.600 -0.099 0.000 0.991 23 E CA 1.736 58.051 56.400 -0.142 0.000 0.799 23 E CB -0.075 29.555 29.700 -0.117 0.000 0.748 23 E HN 0.581 nan 8.360 nan 0.000 0.449 24 D N -0.244 120.117 120.400 -0.064 0.000 2.183 24 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 24 D C 1.192 177.469 176.300 -0.038 0.000 0.969 24 D CA 1.054 55.031 54.000 -0.039 0.000 0.842 24 D CB 0.165 40.957 40.800 -0.014 0.000 0.957 24 D HN 0.364 nan 8.370 nan 0.000 0.484 25 E N -1.443 118.726 120.200 -0.051 0.000 2.535 25 E HA 0.211 4.561 4.350 -0.000 0.000 0.216 25 E C 1.559 177.964 176.600 -0.324 0.000 0.845 25 E CA 0.219 56.585 56.400 -0.056 0.000 1.306 25 E CB 1.222 31.006 29.700 0.140 0.000 1.291 25 E HN 0.152 nan 8.360 nan 0.000 0.635 26 G N 0.990 109.419 108.800 -0.618 0.000 2.798 26 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.200 26 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.200 26 G C 1.382 176.127 174.900 -0.257 0.000 1.092 26 G CA -0.161 44.332 45.100 -1.012 0.000 0.800 26 G HN 0.042 nan 8.290 nan 0.000 0.566 27 I N 1.226 121.691 120.570 -0.175 0.000 2.286 27 I HA -0.020 4.150 4.170 -0.000 0.000 0.248 27 I C 2.329 178.447 176.117 0.001 0.000 1.115 27 I CA 1.213 62.490 61.300 -0.037 0.000 1.392 27 I CB 0.136 38.066 38.000 -0.117 0.000 1.065 27 I HN 0.023 nan 8.210 nan 0.000 0.418 28 E N 0.222 120.396 120.200 -0.044 0.000 2.107 28 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 28 E C 2.343 178.927 176.600 -0.027 0.000 0.982 28 E CA 1.171 57.554 56.400 -0.028 0.000 0.809 28 E CB -0.254 29.422 29.700 -0.040 0.000 0.756 28 E HN 0.529 nan 8.360 nan 0.000 0.459 29 I N 1.108 121.667 120.570 -0.018 0.000 2.127 29 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 29 I C 2.837 178.921 176.117 -0.055 0.000 1.075 29 I CA 1.354 62.659 61.300 0.008 0.000 1.334 29 I CB -0.283 37.804 38.000 0.145 0.000 1.040 29 I HN 0.109 nan 8.210 nan 0.000 0.405 30 Q N 1.098 120.814 119.800 -0.139 0.000 2.030 30 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 30 Q C 2.223 178.166 176.000 -0.094 0.000 0.986 30 Q CA 1.899 57.515 55.803 -0.311 0.000 0.843 30 Q CB 0.044 28.652 28.738 -0.216 0.000 0.904 30 Q HN 0.382 nan 8.270 nan 0.000 0.420 31 K N -0.051 120.425 120.400 0.127 0.000 2.063 31 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 31 K C 2.257 178.883 176.600 0.043 0.000 1.048 31 K CA 1.511 57.925 56.287 0.212 0.000 0.928 31 K CB -0.206 32.387 32.500 0.154 0.000 0.713 31 K HN 0.275 nan 8.250 nan 0.000 0.442 32 S N 0.416 116.075 115.700 -0.068 0.000 2.419 32 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 32 S C 1.732 176.169 174.600 -0.272 0.000 1.019 32 S CA 1.046 59.136 58.200 -0.184 0.000 0.982 32 S CB -0.365 62.674 63.200 -0.268 0.000 0.789 32 S HN 0.325 nan 8.310 nan 0.000 0.490 33 H N 0.740 119.755 119.070 -0.092 0.000 2.406 33 H HA 0.340 4.896 4.556 -0.000 0.000 0.304 33 H C 2.095 177.381 175.328 -0.070 0.000 1.042 33 H CA 1.139 57.124 56.048 -0.105 0.000 1.360 33 H CB -0.182 29.467 29.762 -0.190 0.000 1.448 33 H HN 0.362 nan 8.280 nan 0.000 0.553 34 L N -0.302 120.930 121.223 0.016 0.000 2.313 34 L HA 0.066 4.406 4.340 -0.000 0.000 0.214 34 L C 1.885 178.812 176.870 0.095 0.000 1.119 34 L CA 0.786 55.648 54.840 0.037 0.000 0.809 34 L CB -0.132 41.722 42.059 -0.342 0.000 0.933 34 L HN 0.466 nan 8.230 nan 0.000 0.449 35 G N 0.642 109.503 108.800 0.101 0.000 4.933 35 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.285 35 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.285 35 G C 0.326 175.288 174.900 0.104 0.000 1.596 35 G CA 0.208 45.350 45.100 0.070 0.000 1.081 35 G HN 0.353 nan 8.290 nan 0.000 0.710 36 E N 1.064 121.290 120.200 0.043 0.000 2.167 36 E HA 0.545 4.895 4.350 -0.000 0.000 0.247 36 E C -0.129 176.424 176.600 -0.078 0.000 0.961 36 E CA -0.781 55.595 56.400 -0.039 0.000 0.797 36 E CB 0.255 29.879 29.700 -0.126 0.000 1.182 36 E HN 0.490 nan 8.360 nan 0.000 0.437 37 L N 4.785 125.881 121.223 -0.212 0.000 2.462 37 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 37 L C 0.231 176.855 176.870 -0.410 0.000 1.166 37 L CA 0.554 54.945 54.840 -0.749 0.000 0.880 37 L CB 1.273 42.850 42.059 -0.804 0.000 1.142 37 L HN 0.439 nan 8.230 nan 0.000 0.473 38 V N 4.218 123.890 119.914 -0.402 0.000 2.521 38 V HA 0.486 4.606 4.120 -0.000 0.000 0.239 38 V C 0.989 176.983 176.094 -0.166 0.000 1.053 38 V CA 0.875 63.079 62.300 -0.160 0.000 1.073 38 V CB -0.132 31.698 31.823 0.012 0.000 0.746 38 V HN 0.941 nan 8.190 nan 0.000 0.476 39 G N -1.930 106.709 108.800 -0.270 0.000 2.698 39 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 39 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 39 G C -2.504 172.007 174.900 -0.648 0.000 1.437 39 G CA -0.314 44.512 45.100 -0.456 0.000 0.852 39 G HN -0.096 nan 8.290 nan 0.000 0.499 40 Y N 0.639 120.278 120.300 -1.103 0.000 2.315 40 Y HA 0.685 5.235 4.550 -0.000 0.000 0.324 40 Y C -1.454 174.051 175.900 -0.659 0.000 1.062 40 Y CA -1.337 56.391 58.100 -0.620 0.000 1.159 40 Y CB 1.302 39.579 38.460 -0.304 0.000 1.145 40 Y HN 0.474 nan 8.280 nan 0.000 0.442 41 F N 5.585 125.670 119.950 0.226 0.000 2.603 41 F HA 0.707 5.234 4.527 -0.000 0.000 0.317 41 F C -0.788 175.175 175.800 0.272 0.000 1.066 41 F CA -1.399 56.705 58.000 0.173 0.000 0.941 41 F CB 1.644 40.647 39.000 0.006 0.000 1.291 41 F HN 0.249 nan 8.300 nan 0.000 0.472 42 F N -1.805 118.328 119.950 0.305 0.000 2.603 42 F HA 0.786 5.313 4.527 -0.000 0.000 0.317 42 F C -0.310 175.574 175.800 0.140 0.000 1.066 42 F CA -1.583 56.535 58.000 0.197 0.000 0.941 42 F CB 0.695 39.805 39.000 0.184 0.000 1.291 42 F HN 0.298 nan 8.300 nan 0.000 0.472 43 S N 1.257 117.090 115.700 0.221 0.000 2.558 43 S HA 0.120 4.590 4.470 -0.000 0.000 0.291 43 S C 0.561 175.186 174.600 0.042 0.000 1.306 43 S CA 0.472 58.732 58.200 0.100 0.000 1.056 43 S CB 0.910 64.196 63.200 0.143 0.000 0.836 43 S HN 0.857 nan 8.310 nan 0.000 0.504 44 E N 1.816 122.005 120.200 -0.018 0.000 3.155 44 E HA 0.309 4.659 4.350 -0.000 0.000 0.208 44 E C -0.588 176.013 176.600 0.003 0.000 1.060 44 E CA 0.272 56.666 56.400 -0.009 0.000 1.522 44 E CB 0.259 29.918 29.700 -0.069 0.000 1.433 44 E HN 0.636 nan 8.360 nan 0.000 0.709 45 I N 0.961 121.521 120.570 -0.017 0.000 2.499 45 I HA 0.710 4.880 4.170 -0.000 0.000 0.288 45 I C 0.277 176.387 176.117 -0.012 0.000 1.048 45 I CA -0.278 61.017 61.300 -0.009 0.000 1.062 45 I CB 1.916 39.907 38.000 -0.016 0.000 1.238 45 I HN 0.406 nan 8.210 nan 0.000 0.426 46 G N 6.399 115.198 108.800 -0.000 0.000 2.225 46 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.203 46 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.203 46 G C -3.017 171.891 174.900 0.013 0.000 1.335 46 G CA -0.982 44.118 45.100 0.001 0.000 1.183 46 G HN 0.403 nan 8.290 nan 0.000 0.488 47 P HA 0.485 nan 4.420 nan 0.000 0.265 47 P C -0.076 177.248 177.300 0.041 0.000 1.193 47 P CA 0.090 63.207 63.100 0.028 0.000 0.765 47 P CB 0.414 32.132 31.700 0.031 0.000 0.823 48 I N 2.605 123.202 120.570 0.045 0.000 2.664 48 I HA 0.143 4.313 4.170 -0.000 0.000 0.308 48 I C 0.688 176.844 176.117 0.065 0.000 0.984 48 I CA -0.588 60.747 61.300 0.059 0.000 1.213 48 I CB 0.588 38.618 38.000 0.050 0.000 1.379 48 I HN 0.458 nan 8.210 nan 0.000 0.501 49 N N 2.333 121.083 118.700 0.083 0.000 2.776 49 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 49 N C -0.259 175.295 175.510 0.074 0.000 1.112 49 N CA 0.791 53.885 53.050 0.074 0.000 0.733 49 N CB -1.066 37.451 38.487 0.050 0.000 1.097 49 N HN 0.695 nan 8.380 nan 0.000 0.558 50 E N 0.369 120.628 120.200 0.099 0.000 2.191 50 E HA 0.500 4.850 4.350 -0.000 0.000 0.274 50 E C -0.411 176.268 176.600 0.132 0.000 0.948 50 E CA -0.655 55.803 56.400 0.097 0.000 0.802 50 E CB 0.982 30.731 29.700 0.081 0.000 1.137 50 E HN 0.038 nan 8.360 nan 0.000 0.397 51 I N 4.018 124.646 120.570 0.097 0.000 2.474 51 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 51 I C -0.624 175.512 176.117 0.031 0.000 1.005 51 I CA -0.840 60.522 61.300 0.104 0.000 1.113 51 I CB 1.543 39.562 38.000 0.031 0.000 1.289 51 I HN 0.326 nan 8.210 nan 0.000 0.436 52 V N 6.527 126.481 119.914 0.067 0.000 2.531 52 V HA 0.443 4.563 4.120 -0.000 0.000 0.301 52 V C -0.746 175.331 176.094 -0.029 0.000 1.034 52 V CA -0.607 61.706 62.300 0.021 0.000 0.865 52 V CB 1.969 33.859 31.823 0.111 0.000 0.995 52 V HN 0.946 nan 8.190 nan 0.000 0.424 53 H N 3.285 122.145 119.070 -0.350 0.000 2.768 53 H HA 0.874 5.430 4.556 -0.000 0.000 0.371 53 H C -1.312 173.914 175.328 -0.168 0.000 1.151 53 H CA -1.163 54.599 56.048 -0.477 0.000 1.165 53 H CB 2.136 31.287 29.762 -1.017 0.000 1.722 53 H HN 0.458 nan 8.280 nan 0.000 0.543 54 I N 2.091 122.541 120.570 -0.201 0.000 2.533 54 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 54 I C -1.426 174.521 176.117 -0.285 0.000 1.056 54 I CA -0.535 60.725 61.300 -0.067 0.000 1.057 54 I CB 1.591 39.635 38.000 0.073 0.000 1.240 54 I HN 0.528 nan 8.210 nan 0.000 0.423 55 W N 4.317 125.611 121.300 -0.009 0.000 2.819 55 W HA 0.762 5.422 4.660 -0.000 0.000 0.337 55 W C -0.359 175.919 176.519 -0.402 0.000 1.077 55 W CA -0.561 56.660 57.345 -0.207 0.000 1.226 55 W CB 1.995 31.323 29.460 -0.220 0.000 1.419 55 W HN 0.430 nan 8.180 nan 0.000 0.502 56 A N 2.680 125.244 122.820 -0.425 0.000 2.324 56 A HA 0.933 5.253 4.320 -0.000 0.000 0.330 56 A C -1.721 175.432 177.584 -0.719 0.000 1.165 56 A CA -0.449 51.213 52.037 -0.625 0.000 0.813 56 A CB 0.549 19.162 19.000 -0.645 0.000 1.197 56 A HN 0.480 nan 8.150 nan 0.000 0.484 57 F N 0.494 120.393 119.950 -0.085 0.000 2.578 57 F HA 0.347 4.874 4.527 -0.000 0.000 0.311 57 F C 1.466 177.294 175.800 0.047 0.000 1.094 57 F CA -0.102 57.894 58.000 -0.005 0.000 0.923 57 F CB 2.447 41.444 39.000 -0.006 0.000 1.230 57 F HN 0.621 nan 8.300 nan 0.000 0.450 58 S N -0.034 115.794 115.700 0.214 0.000 2.428 58 S HA 0.083 4.553 4.470 -0.000 0.000 0.230 58 S C 0.501 175.230 174.600 0.216 0.000 1.014 58 S CA 0.771 59.054 58.200 0.139 0.000 0.957 58 S CB -0.290 62.952 63.200 0.071 0.000 0.784 58 S HN 0.736 nan 8.310 nan 0.000 0.499 59 S N -0.881 114.914 115.700 0.159 0.000 2.588 59 S HA 0.549 5.019 4.470 -0.000 0.000 0.269 59 S C 0.158 174.582 174.600 -0.293 0.000 1.157 59 S CA -0.939 57.241 58.200 -0.033 0.000 0.824 59 S CB 0.442 63.632 63.200 -0.015 0.000 1.126 59 S HN 0.112 nan 8.310 nan 0.000 0.464 60 L N 0.657 121.543 121.223 -0.561 0.000 2.240 60 L HA 0.041 4.381 4.340 -0.000 0.000 0.211 60 L C 1.593 178.269 176.870 -0.322 0.000 1.106 60 L CA 1.027 55.568 54.840 -0.499 0.000 0.793 60 L CB -0.633 41.103 42.059 -0.539 0.000 0.927 60 L HN 0.686 nan 8.230 nan 0.000 0.446 61 D N 0.119 120.381 120.400 -0.230 0.000 2.117 61 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 61 D C 1.750 177.960 176.300 -0.151 0.000 0.987 61 D CA 1.270 55.175 54.000 -0.160 0.000 0.829 61 D CB -0.030 40.707 40.800 -0.104 0.000 0.961 61 D HN 0.241 nan 8.370 nan 0.000 0.460 62 D N -0.035 120.288 120.400 -0.129 0.000 2.123 62 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 62 D C 2.004 178.213 176.300 -0.151 0.000 0.976 62 D CA 0.692 54.645 54.000 -0.079 0.000 0.831 62 D CB 0.121 40.922 40.800 0.003 0.000 0.974 62 D HN -0.019 nan 8.370 nan 0.000 0.469 63 R N 0.121 120.416 120.500 -0.342 0.000 2.112 63 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 63 R C 2.128 178.127 176.300 -0.502 0.000 1.137 63 R CA 1.809 57.423 56.100 -0.811 0.000 0.944 63 R CB -0.465 29.114 30.300 -1.202 0.000 0.857 63 R HN 0.203 nan 8.270 nan 0.000 0.435 64 A N 0.852 123.463 122.820 -0.348 0.000 1.883 64 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 64 A C 1.976 179.453 177.584 -0.179 0.000 1.186 64 A CA 1.861 53.754 52.037 -0.240 0.000 0.624 64 A CB -0.528 18.361 19.000 -0.184 0.000 0.822 64 A HN 0.588 nan 8.150 nan 0.000 0.444 65 E N -0.722 119.391 120.200 -0.145 0.000 2.072 65 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 65 E C 2.375 178.920 176.600 -0.091 0.000 0.985 65 E CA 1.106 57.449 56.400 -0.096 0.000 0.801 65 E CB -0.157 29.505 29.700 -0.064 0.000 0.750 65 E HN 0.545 nan 8.360 nan 0.000 0.452 66 R N 0.499 120.946 120.500 -0.089 0.000 2.075 66 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 66 R C 2.406 178.627 176.300 -0.131 0.000 1.126 66 R CA 1.058 57.129 56.100 -0.047 0.000 0.963 66 R CB -0.118 30.213 30.300 0.052 0.000 0.858 66 R HN 0.044 nan 8.270 nan 0.000 0.435 67 R N 0.130 120.514 120.500 -0.193 0.000 2.115 67 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 67 R C 2.289 178.468 176.300 -0.201 0.000 1.111 67 R CA 1.169 57.134 56.100 -0.225 0.000 0.976 67 R CB -0.255 29.907 30.300 -0.231 0.000 0.870 67 R HN 0.205 nan 8.270 nan 0.000 0.445 68 A N 1.319 124.043 122.820 -0.160 0.000 1.902 68 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 68 A C 2.060 179.550 177.584 -0.157 0.000 1.181 68 A CA 1.151 53.112 52.037 -0.127 0.000 0.623 68 A CB -0.317 18.626 19.000 -0.095 0.000 0.818 68 A HN 0.214 nan 8.150 nan 0.000 0.443 69 R N -1.264 119.125 120.500 -0.185 0.000 2.092 69 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 69 R C 1.082 177.004 176.300 -0.630 0.000 1.119 69 R CA 0.591 56.541 56.100 -0.250 0.000 0.970 69 R CB -0.740 29.510 30.300 -0.084 0.000 0.864 69 R HN 0.494 nan 8.270 nan 0.000 0.440 73 D N 1.970 122.375 120.400 0.008 0.000 2.358 73 D HA 0.263 4.903 4.640 -0.000 0.000 0.258 73 D C -1.215 175.179 176.300 0.156 0.000 1.223 73 D CA -1.380 52.680 54.000 0.100 0.000 0.886 73 D CB 1.473 42.367 40.800 0.156 0.000 1.120 73 D HN 0.152 nan 8.370 nan 0.000 0.482 74 P HA -0.133 nan 4.420 nan 0.000 0.219 74 P C 1.075 178.453 177.300 0.131 0.000 1.146 74 P CA 0.907 64.070 63.100 0.104 0.000 0.808 74 P CB 0.378 32.121 31.700 0.072 0.000 0.779 75 R N -1.300 119.300 120.500 0.167 0.000 2.092 75 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 75 R C 2.517 178.982 176.300 0.275 0.000 1.119 75 R CA 1.259 57.470 56.100 0.184 0.000 0.970 75 R CB -0.849 29.555 30.300 0.174 0.000 0.864 75 R HN 0.335 nan 8.270 nan 0.000 0.440 76 W N 1.624 122.984 121.300 0.100 0.000 2.381 76 W HA -0.117 4.543 4.660 -0.000 0.000 0.301 76 W C 1.441 178.054 176.519 0.156 0.000 1.205 76 W CA 1.057 58.486 57.345 0.140 0.000 1.285 76 W CB -0.026 29.481 29.460 0.077 0.000 1.133 76 W HN 0.067 nan 8.180 nan 0.000 0.521 77 L N 0.383 121.696 121.223 0.149 0.000 2.131 77 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 77 L C 2.719 179.561 176.870 -0.047 0.000 1.092 77 L CA 1.522 56.367 54.840 0.008 0.000 0.759 77 L CB -0.990 41.101 42.059 0.053 0.000 0.903 77 L HN -0.084 nan 8.230 nan 0.000 0.435 78 S N -0.585 115.122 115.700 0.011 0.000 2.436 78 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 78 S C 1.833 176.413 174.600 -0.034 0.000 1.014 78 S CA 0.511 58.708 58.200 -0.004 0.000 0.950 78 S CB -0.168 63.056 63.200 0.040 0.000 0.784 78 S HN 0.432 nan 8.310 nan 0.000 0.504 79 F N 2.068 121.904 119.950 -0.189 0.000 2.187 79 F HA 0.182 4.709 4.527 -0.000 0.000 0.295 79 F C 1.665 177.241 175.800 -0.374 0.000 1.091 79 F CA 1.010 58.848 58.000 -0.270 0.000 1.308 79 F CB -0.479 38.334 39.000 -0.313 0.000 1.030 79 F HN 0.138 nan 8.300 nan 0.000 0.487 80 L N 0.696 121.523 121.223 -0.660 0.000 2.051 80 L HA -0.213 4.127 4.340 -0.000 0.000 0.214 80 L C -0.505 176.041 176.870 -0.540 0.000 1.076 80 L CA 1.643 56.057 54.840 -0.711 0.000 0.758 80 L CB -2.100 39.665 42.059 -0.489 0.000 0.890 80 L HN 0.133 nan 8.230 nan 0.000 0.433 81 P HA -0.193 nan 4.420 nan 0.000 0.220 81 P C 1.050 178.167 177.300 -0.305 0.000 1.144 81 P CA 1.354 64.292 63.100 -0.271 0.000 0.800 81 P CB -0.046 31.540 31.700 -0.190 0.000 0.772 82 K N -0.694 119.429 120.400 -0.461 0.000 2.432 82 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 82 K C 1.709 178.076 176.600 -0.389 0.000 1.038 82 K CA 0.994 57.029 56.287 -0.420 0.000 0.986 82 K CB -0.183 32.024 32.500 -0.489 0.000 0.782 82 K HN 0.353 nan 8.250 nan 0.000 0.485 83 I N -3.781 116.520 120.570 -0.449 0.000 4.403 83 I HA 0.157 4.327 4.170 -0.000 0.000 0.331 83 I C 1.996 178.049 176.117 -0.106 0.000 1.327 83 I CA -0.355 60.831 61.300 -0.190 0.000 1.175 83 I CB 0.156 38.076 38.000 -0.133 0.000 1.165 83 I HN -0.180 nan 8.210 nan 0.000 0.413 84 R N 1.831 122.222 120.500 -0.181 0.000 2.127 84 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 84 R C 0.870 177.118 176.300 -0.086 0.000 1.134 84 R CA 2.279 58.300 56.100 -0.132 0.000 0.975 84 R CB -0.070 30.141 30.300 -0.148 0.000 0.865 84 R HN 0.399 nan 8.270 nan 0.000 0.447 85 D N -0.301 120.054 120.400 -0.075 0.000 2.360 85 D HA 0.022 4.662 4.640 -0.000 0.000 0.210 85 D C 1.544 177.830 176.300 -0.023 0.000 1.047 85 D CA 0.266 54.237 54.000 -0.048 0.000 0.854 85 D CB 0.351 41.123 40.800 -0.048 0.000 0.936 85 D HN 0.296 nan 8.370 nan 0.000 0.514 86 L N 0.147 121.369 121.223 -0.002 0.000 2.270 86 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 86 L C 0.949 177.828 176.870 0.016 0.000 1.104 86 L CA 0.466 55.331 54.840 0.040 0.000 0.804 86 L CB 0.068 42.209 42.059 0.135 0.000 0.937 86 L HN -0.130 nan 8.230 nan 0.000 0.450 87 I N 0.125 120.685 120.570 -0.016 0.000 2.371 87 I HA 0.016 4.186 4.170 -0.000 0.000 0.290 87 I C 1.025 177.107 176.117 -0.057 0.000 1.028 87 I CA 0.120 61.375 61.300 -0.075 0.000 1.345 87 I CB 1.440 39.315 38.000 -0.209 0.000 1.407 87 I HN 0.118 nan 8.210 nan 0.000 0.501 88 E N 4.098 124.280 120.200 -0.031 0.000 2.079 88 E HA 0.126 4.476 4.350 -0.000 0.000 0.191 88 E C -0.282 176.311 176.600 -0.013 0.000 0.961 88 E CA 0.763 57.153 56.400 -0.017 0.000 0.823 88 E CB 0.639 30.339 29.700 0.000 0.000 0.789 88 E HN 0.368 nan 8.360 nan 0.000 0.459 89 V N 0.379 120.297 119.914 0.006 0.000 2.789 89 V HA 0.689 4.809 4.120 -0.000 0.000 0.311 89 V C -0.993 175.140 176.094 0.065 0.000 1.073 89 V CA -0.777 61.539 62.300 0.027 0.000 0.921 89 V CB 1.814 33.660 31.823 0.037 0.000 1.009 89 V HN 0.229 nan 8.190 nan 0.000 0.426 90 A N 3.538 126.407 122.820 0.081 0.000 2.572 90 A HA 0.978 5.298 4.320 -0.000 0.000 0.295 90 A C -0.981 176.701 177.584 0.163 0.000 1.072 90 A CA -0.549 51.599 52.037 0.185 0.000 0.691 90 A CB 2.075 21.138 19.000 0.105 0.000 1.291 90 A HN 1.013 nan 8.150 nan 0.000 0.404 91 E N 0.762 121.084 120.200 0.204 0.000 2.413 91 E HA 0.660 5.010 4.350 -0.000 0.000 0.277 91 E C -1.473 175.203 176.600 0.127 0.000 0.958 91 E CA -1.024 55.456 56.400 0.133 0.000 0.779 91 E CB 1.829 31.582 29.700 0.089 0.000 1.278 91 E HN 0.656 nan 8.360 nan 0.000 0.456 92 N N 0.744 119.499 118.700 0.092 0.000 2.357 92 N HA 0.484 5.224 4.740 -0.000 0.000 0.284 92 N C -1.431 174.115 175.510 0.060 0.000 1.236 92 N CA -0.900 52.191 53.050 0.070 0.000 0.774 92 N CB 2.320 40.852 38.487 0.075 0.000 1.534 92 N HN 0.722 nan 8.380 nan 0.000 0.478 93 K N 0.029 120.468 120.400 0.065 0.000 2.536 93 K HA 0.580 4.900 4.320 -0.000 0.000 0.269 93 K C -1.092 175.570 176.600 0.104 0.000 0.965 93 K CA -0.885 55.445 56.287 0.072 0.000 0.860 93 K CB 1.663 34.201 32.500 0.064 0.000 1.423 93 K HN 0.311 nan 8.250 nan 0.000 0.438 97 P HA 0.296 nan 4.420 nan 0.000 0.285 97 P C -0.816 176.351 177.300 -0.223 0.000 1.259 97 P CA -0.506 62.479 63.100 -0.191 0.000 0.794 97 P CB 1.101 32.747 31.700 -0.090 0.000 0.940 98 A N 3.413 126.029 122.820 -0.340 0.000 2.448 98 A HA 0.065 4.385 4.320 -0.000 0.000 0.239 98 A C 1.550 178.856 177.584 -0.464 0.000 1.080 98 A CA -0.178 51.547 52.037 -0.521 0.000 0.779 98 A CB 0.048 18.397 19.000 -1.085 0.000 1.026 98 A HN 0.572 nan 8.150 nan 0.000 0.499 99 R N -0.153 120.103 120.500 -0.408 0.000 2.159 99 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 99 R C 0.813 177.135 176.300 0.037 0.000 1.131 99 R CA 2.086 58.036 56.100 -0.251 0.000 0.982 99 R CB -0.408 29.698 30.300 -0.324 0.000 0.868 99 R HN 0.854 nan 8.270 nan 0.000 0.453 100 F N -1.670 118.309 119.950 0.049 0.000 2.660 100 F HA 0.359 4.886 4.527 -0.000 0.000 0.302 100 F C 0.446 176.265 175.800 0.032 0.000 1.103 100 F CA -0.823 57.208 58.000 0.051 0.000 1.340 100 F CB -0.008 39.003 39.000 0.018 0.000 1.048 100 F HN -0.284 nan 8.300 nan 0.000 0.551 101 S N 2.141 117.741 115.700 -0.167 0.000 2.531 101 S HA 0.232 4.702 4.470 -0.000 0.000 0.279 101 S C -1.159 173.430 174.600 -0.018 0.000 1.305 101 S CA -0.997 57.136 58.200 -0.112 0.000 1.058 101 S CB 0.819 63.890 63.200 -0.214 0.000 0.899 101 S HN 0.048 nan 8.310 nan 0.000 0.493 102 P HA 0.067 nan 4.420 nan 0.000 0.220 102 P C -0.051 177.250 177.300 0.002 0.000 1.148 102 P CA 0.742 63.849 63.100 0.012 0.000 0.803 102 P CB 0.173 31.882 31.700 0.015 0.000 0.782 103 L N 0.000 121.199 121.223 -0.040 0.000 2.949 103 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 103 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 103 L CB 0.000 41.960 42.059 -0.165 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502