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 3hkz_1_R DATA FIRST_RESID 1 DATA SEQUENCE MSSVYIVEEH YIPYSVAKKL LTDVIRSGGS SNLLQRTYDY LNSVEKCDAE DATA SEQUENCE SAQKVIEELS NIVSREDVRA ILASICPTTS DEVRSILVM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 S N 1.871 117.579 115.700 0.014 0.000 2.397 2 S HA 0.877 5.347 4.470 -0.000 0.000 0.261 2 S C 0.818 175.430 174.600 0.021 0.000 1.187 2 S CA 0.216 58.426 58.200 0.015 0.000 1.023 2 S CB 0.523 63.729 63.200 0.010 0.000 1.103 2 S HN 2.367 nan 8.310 nan 0.000 0.474 3 S N -0.418 115.293 115.700 0.019 0.000 4.118 3 S HA -0.271 4.199 4.470 -0.000 0.000 0.624 3 S C 0.784 175.405 174.600 0.036 0.000 1.929 3 S CA 1.217 59.431 58.200 0.024 0.000 4.219 3 S CB -1.884 61.330 63.200 0.022 0.000 0.206 3 S HN 1.572 nan 8.310 nan 0.000 0.525 4 V N -1.492 118.457 119.914 0.058 0.000 4.732 4 V HA 0.484 4.604 4.120 -0.000 0.000 0.145 4 V C -0.155 176.039 176.094 0.168 0.000 1.249 4 V CA 0.598 62.949 62.300 0.086 0.000 1.164 4 V CB -0.086 31.781 31.823 0.073 0.000 1.415 4 V HN 1.134 nan 8.190 nan 0.000 0.617 5 Y N 2.424 122.720 120.300 -0.006 0.000 2.329 5 Y HA 0.727 5.277 4.550 -0.000 0.000 0.328 5 Y C -0.809 175.086 175.900 -0.010 0.000 0.992 5 Y CA -2.326 55.770 58.100 -0.008 0.000 1.151 5 Y CB 1.255 39.711 38.460 -0.006 0.000 1.150 5 Y HN 0.324 nan 8.280 nan 0.000 0.450 6 I N 6.937 127.354 120.570 -0.255 0.000 2.347 6 I HA 0.231 4.401 4.170 -0.000 0.000 0.294 6 I C 0.653 176.368 176.117 -0.670 0.000 1.090 6 I CA -0.073 61.020 61.300 -0.346 0.000 1.314 6 I CB -0.279 37.617 38.000 -0.174 0.000 1.423 6 I HN 0.404 nan 8.210 nan 0.000 0.503 7 V N 3.960 123.544 119.914 -0.551 0.000 2.277 7 V HA -0.035 4.085 4.120 -0.000 0.000 0.203 7 V C 1.063 177.001 176.094 -0.261 0.000 0.984 7 V CA 0.742 62.764 62.300 -0.462 0.000 1.076 7 V CB -0.347 31.330 31.823 -0.244 0.000 0.681 7 V HN 0.825 nan 8.190 nan 0.000 0.468 8 E N -0.418 119.697 120.200 -0.142 0.000 2.254 8 E HA 0.371 4.721 4.350 -0.000 0.000 0.261 8 E C -0.510 176.015 176.600 -0.124 0.000 1.051 8 E CA -0.468 55.863 56.400 -0.114 0.000 0.902 8 E CB 1.075 30.781 29.700 0.010 0.000 1.168 8 E HN 0.492 nan 8.360 nan 0.000 0.423 9 E N 2.180 122.226 120.200 -0.258 0.000 2.334 9 E HA 0.151 4.501 4.350 -0.000 0.000 0.280 9 E C -1.744 174.594 176.600 -0.437 0.000 0.899 9 E CA -0.491 55.755 56.400 -0.256 0.000 0.813 9 E CB 0.669 30.220 29.700 -0.248 0.000 1.318 9 E HN 0.610 nan 8.360 nan 0.000 0.399 10 H N 3.740 122.687 119.070 -0.205 0.000 2.495 10 H HA 0.270 4.826 4.556 -0.000 0.000 0.348 10 H C -0.802 174.424 175.328 -0.170 0.000 1.113 10 H CA -0.505 55.451 56.048 -0.153 0.000 1.195 10 H CB 1.279 31.007 29.762 -0.057 0.000 1.521 10 H HN 0.454 nan 8.280 nan 0.000 0.509 11 Y N 2.668 123.033 120.300 0.109 0.000 2.308 11 Y HA 0.270 4.820 4.550 -0.000 0.000 0.329 11 Y C 0.906 176.867 175.900 0.102 0.000 1.111 11 Y CA -0.668 57.482 58.100 0.084 0.000 1.179 11 Y CB 0.961 39.455 38.460 0.056 0.000 1.201 11 Y HN 0.431 nan 8.280 nan 0.000 0.483 12 I N 2.254 122.983 120.570 0.266 0.000 2.689 12 I HA 0.697 4.867 4.170 -0.000 0.000 0.299 12 I C -2.713 173.535 176.117 0.219 0.000 1.059 12 I CA -2.560 58.855 61.300 0.192 0.000 1.055 12 I CB 1.944 40.026 38.000 0.136 0.000 1.243 12 I HN 0.295 nan 8.210 nan 0.000 0.425 13 P HA 0.270 nan 4.420 nan 0.000 0.284 13 P C -0.168 177.356 177.300 0.373 0.000 1.292 13 P CA -0.142 63.119 63.100 0.269 0.000 0.800 13 P CB 0.808 32.572 31.700 0.105 0.000 1.188 14 Y N -0.146 120.193 120.300 0.066 0.000 2.163 14 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 14 Y C 2.773 178.712 175.900 0.064 0.000 1.136 14 Y CA 1.757 59.905 58.100 0.081 0.000 1.147 14 Y CB -2.014 36.497 38.460 0.085 0.000 0.987 14 Y HN 0.347 nan 8.280 nan 0.000 0.509 15 S N -0.659 115.166 115.700 0.208 0.000 2.447 15 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 15 S C 2.029 176.684 174.600 0.092 0.000 1.006 15 S CA 1.061 59.332 58.200 0.118 0.000 0.957 15 S CB -1.058 62.185 63.200 0.072 0.000 0.773 15 S HN 0.182 nan 8.310 nan 0.000 0.507 16 V N 2.161 122.134 119.914 0.100 0.000 2.453 16 V HA 0.005 4.125 4.120 -0.000 0.000 0.247 16 V C 2.886 179.025 176.094 0.075 0.000 1.048 16 V CA 1.483 63.828 62.300 0.075 0.000 1.049 16 V CB -1.271 30.597 31.823 0.074 0.000 0.672 16 V HN 0.639 nan 8.190 nan 0.000 0.457 17 A N -0.584 122.296 122.820 0.100 0.000 2.239 17 A HA -0.086 4.234 4.320 -0.000 0.000 0.209 17 A C 2.164 179.797 177.584 0.083 0.000 1.171 17 A CA 1.129 53.217 52.037 0.084 0.000 0.768 17 A CB -0.276 18.773 19.000 0.081 0.000 0.790 17 A HN 0.586 nan 8.150 nan 0.000 0.478 18 K N -0.129 120.321 120.400 0.083 0.000 2.141 18 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 18 K C 1.093 177.721 176.600 0.048 0.000 1.045 18 K CA 0.702 57.034 56.287 0.074 0.000 0.971 18 K CB -0.005 32.537 32.500 0.071 0.000 0.795 18 K HN 0.145 nan 8.250 nan 0.000 0.459 19 K N 1.232 121.656 120.400 0.040 0.000 2.555 19 K HA -0.003 4.317 4.320 -0.000 0.000 0.193 19 K C 1.472 178.083 176.600 0.018 0.000 1.032 19 K CA 0.751 57.051 56.287 0.023 0.000 1.004 19 K CB 0.053 32.565 32.500 0.020 0.000 0.804 19 K HN 0.211 nan 8.250 nan 0.000 0.496 20 L N -0.629 120.610 121.223 0.027 0.000 2.537 20 L HA 0.138 4.478 4.340 -0.000 0.000 0.224 20 L C 1.926 178.812 176.870 0.027 0.000 1.065 20 L CA 0.139 54.992 54.840 0.022 0.000 0.860 20 L CB 0.003 42.077 42.059 0.025 0.000 1.086 20 L HN -0.008 nan 8.230 nan 0.000 0.482 21 L N -1.149 120.099 121.223 0.042 0.000 2.408 21 L HA 0.056 4.396 4.340 -0.000 0.000 0.215 21 L C 2.291 179.162 176.870 0.001 0.000 1.081 21 L CA 0.481 55.354 54.840 0.055 0.000 0.840 21 L CB -0.360 41.775 42.059 0.126 0.000 1.002 21 L HN 0.161 nan 8.230 nan 0.000 0.468 22 T N -0.307 114.243 114.554 -0.007 0.000 2.803 22 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 22 T C 1.282 175.953 174.700 -0.047 0.000 1.052 22 T CA 1.556 63.630 62.100 -0.044 0.000 1.136 22 T CB -0.194 68.661 68.868 -0.021 0.000 0.864 22 T HN 0.268 nan 8.240 nan 0.000 0.467 23 D N 0.710 121.097 120.400 -0.022 0.000 2.123 23 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 23 D C 2.181 178.465 176.300 -0.026 0.000 0.992 23 D CA 0.605 54.594 54.000 -0.019 0.000 0.833 23 D CB -0.631 40.165 40.800 -0.006 0.000 0.954 23 D HN 0.186 nan 8.370 nan 0.000 0.455 24 V N 1.150 121.052 119.914 -0.020 0.000 2.427 24 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 24 V C 1.772 177.830 176.094 -0.060 0.000 1.051 24 V CA 0.976 63.268 62.300 -0.014 0.000 1.048 24 V CB -0.388 31.458 31.823 0.037 0.000 0.666 24 V HN 0.256 nan 8.190 nan 0.000 0.456 25 I N -0.542 119.942 120.570 -0.143 0.000 3.607 25 I HA 0.053 4.223 4.170 -0.000 0.000 0.303 25 I C 1.884 177.935 176.117 -0.109 0.000 1.261 25 I CA 0.663 61.848 61.300 -0.191 0.000 1.215 25 I CB -0.657 37.136 38.000 -0.343 0.000 1.043 25 I HN 0.145 nan 8.210 nan 0.000 0.465 26 R N 0.285 120.745 120.500 -0.067 0.000 2.276 26 R HA 0.046 4.386 4.340 -0.000 0.000 0.195 26 R C 2.391 178.674 176.300 -0.029 0.000 0.908 26 R CA 0.891 56.964 56.100 -0.044 0.000 1.083 26 R CB 0.176 30.456 30.300 -0.034 0.000 1.182 26 R HN 0.423 nan 8.270 nan 0.000 0.608 27 S N -0.777 114.910 115.700 -0.022 0.000 2.470 27 S HA 0.214 4.684 4.470 -0.000 0.000 0.225 27 S C 0.754 175.348 174.600 -0.009 0.000 1.006 27 S CA 0.492 58.685 58.200 -0.011 0.000 0.934 27 S CB 0.851 64.048 63.200 -0.004 0.000 0.778 27 S HN 0.312 nan 8.310 nan 0.000 0.517 28 G N -0.597 108.195 108.800 -0.014 0.000 2.378 28 G HA2 0.465 4.425 3.960 -0.000 0.000 0.302 28 G HA3 0.465 4.425 3.960 -0.000 0.000 0.302 28 G C -0.159 174.738 174.900 -0.005 0.000 1.669 28 G CA -0.471 44.624 45.100 -0.008 0.000 0.920 28 G HN 0.501 nan 8.290 nan 0.000 0.697 29 G N -0.130 108.665 108.800 -0.007 0.000 2.583 29 G HA2 0.645 4.605 3.960 -0.000 0.000 0.275 29 G HA3 0.645 4.605 3.960 -0.000 0.000 0.275 29 G C 0.997 175.958 174.900 0.101 0.000 1.342 29 G CA 1.278 46.391 45.100 0.022 0.000 1.030 29 G HN 1.934 nan 8.290 nan 0.000 0.520 30 S N -2.222 113.585 115.700 0.178 0.000 3.962 30 S HA 0.682 5.152 4.470 -0.000 0.000 0.175 30 S C 0.366 175.022 174.600 0.093 0.000 1.091 30 S CA 0.865 59.151 58.200 0.143 0.000 1.174 30 S CB 0.625 63.937 63.200 0.185 0.000 1.845 30 S HN 2.094 nan 8.310 nan 0.000 0.835 31 S N -0.112 115.631 115.700 0.072 0.000 2.656 31 S HA 0.371 4.841 4.470 -0.000 0.000 0.265 31 S C -0.020 174.565 174.600 -0.025 0.000 1.132 31 S CA -0.120 58.095 58.200 0.026 0.000 0.819 31 S CB -0.076 63.131 63.200 0.011 0.000 1.119 31 S HN 0.472 nan 8.310 nan 0.000 0.476 32 N N 0.996 119.682 118.700 -0.024 0.000 1.645 32 N HA -0.240 4.499 4.740 -0.000 0.000 0.125 32 N C 1.192 176.648 175.510 -0.089 0.000 0.509 32 N CA 2.619 55.643 53.050 -0.043 0.000 0.797 32 N CB -1.137 37.330 38.487 -0.033 0.000 0.729 32 N HN 0.701 nan 8.380 nan 0.000 1.336 33 L N 0.622 121.782 121.223 -0.105 0.000 2.728 33 L HA 0.263 4.602 4.340 -0.000 0.000 0.235 33 L C 1.742 178.484 176.870 -0.212 0.000 1.197 33 L CA -0.141 54.614 54.840 -0.141 0.000 0.992 33 L CB 0.080 42.078 42.059 -0.103 0.000 1.263 33 L HN 0.195 nan 8.230 nan 0.000 0.484 34 L N -1.294 119.755 121.223 -0.290 0.000 2.577 34 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 34 L C 2.294 178.448 176.870 -1.193 0.000 1.053 34 L CA 0.224 54.733 54.840 -0.552 0.000 0.866 34 L CB 0.280 42.140 42.059 -0.331 0.000 1.132 34 L HN 0.312 nan 8.230 nan 0.000 0.486 35 Q N 0.166 119.597 119.800 -0.616 0.000 2.124 35 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 35 Q C 2.068 177.965 176.000 -0.171 0.000 0.977 35 Q CA 1.441 57.075 55.803 -0.281 0.000 0.850 35 Q CB -0.035 28.717 28.738 0.024 0.000 0.901 35 Q HN 0.434 nan 8.270 nan 0.000 0.429 36 R N -0.396 119.994 120.500 -0.183 0.000 2.119 36 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 36 R C 2.127 178.393 176.300 -0.057 0.000 1.088 36 R CA 1.287 57.344 56.100 -0.072 0.000 0.984 36 R CB 0.104 30.367 30.300 -0.063 0.000 0.884 36 R HN 0.195 nan 8.270 nan 0.000 0.447 37 T N 0.005 114.441 114.554 -0.197 0.000 2.915 37 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 37 T C 1.363 176.089 174.700 0.044 0.000 1.071 37 T CA 1.069 63.096 62.100 -0.123 0.000 1.132 37 T CB -0.255 68.484 68.868 -0.215 0.000 0.878 37 T HN 0.380 nan 8.240 nan 0.000 0.479 38 Y N 1.607 121.934 120.300 0.045 0.000 2.181 38 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 38 Y C 2.304 178.236 175.900 0.053 0.000 1.146 38 Y CA 0.437 58.562 58.100 0.041 0.000 1.164 38 Y CB -0.050 38.426 38.460 0.026 0.000 0.982 38 Y HN 0.213 nan 8.280 nan 0.000 0.515 39 D N -1.776 118.754 120.400 0.217 0.000 2.338 39 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 39 D C 1.613 177.980 176.300 0.113 0.000 0.997 39 D CA 0.299 54.382 54.000 0.139 0.000 0.880 39 D CB -0.675 40.191 40.800 0.112 0.000 0.980 39 D HN 0.332 nan 8.370 nan 0.000 0.509 40 Y N 2.130 122.444 120.300 0.024 0.000 2.151 40 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 40 Y C 1.874 177.786 175.900 0.020 0.000 1.166 40 Y CA 1.561 59.664 58.100 0.006 0.000 1.163 40 Y CB -0.379 38.063 38.460 -0.030 0.000 0.974 40 Y HN -0.118 nan 8.280 nan 0.000 0.511 41 L N 0.332 121.599 121.223 0.074 0.000 2.046 41 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 41 L C 0.784 177.621 176.870 -0.054 0.000 1.077 41 L CA 1.205 56.047 54.840 0.002 0.000 0.747 41 L CB -0.794 41.349 42.059 0.139 0.000 0.896 41 L HN 0.129 nan 8.230 nan 0.000 0.432 42 N N 0.245 118.940 118.700 -0.010 0.000 3.059 42 N HA -0.032 4.708 4.740 -0.000 0.000 0.321 42 N C 0.619 176.099 175.510 -0.051 0.000 1.224 42 N CA 0.694 53.736 53.050 -0.012 0.000 1.197 42 N CB 0.044 38.542 38.487 0.018 0.000 1.453 42 N HN 0.410 nan 8.380 nan 0.000 0.544 43 S N -3.082 112.563 115.700 -0.092 0.000 3.299 43 S HA -0.013 4.457 4.470 -0.000 0.000 0.213 43 S C 0.121 174.664 174.600 -0.095 0.000 0.997 43 S CA -0.394 57.744 58.200 -0.103 0.000 1.189 43 S CB 0.207 63.311 63.200 -0.160 0.000 1.106 43 S HN -0.057 nan 8.310 nan 0.000 0.403 44 V N 3.454 123.293 119.914 -0.123 0.000 2.125 44 V HA 0.485 4.605 4.120 -0.000 0.000 0.263 44 V C 0.544 176.639 176.094 0.001 0.000 1.365 44 V CA -0.051 62.219 62.300 -0.049 0.000 1.276 44 V CB 0.137 31.961 31.823 0.001 0.000 1.350 44 V HN 0.407 nan 8.190 nan 0.000 0.487 45 E N 1.427 121.621 120.200 -0.010 0.000 2.368 45 E HA 0.077 4.427 4.350 -0.000 0.000 0.188 45 E C 1.434 178.035 176.600 0.002 0.000 1.061 45 E CA -0.190 56.214 56.400 0.007 0.000 0.933 45 E CB 0.340 30.040 29.700 0.000 0.000 1.091 45 E HN 0.612 nan 8.360 nan 0.000 0.458 46 K N -0.480 119.914 120.400 -0.011 0.000 2.228 46 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 46 K C 0.964 177.554 176.600 -0.016 0.000 1.045 46 K CA 1.009 57.283 56.287 -0.022 0.000 0.931 46 K CB 0.064 32.538 32.500 -0.043 0.000 0.727 46 K HN 0.172 nan 8.250 nan 0.000 0.458 47 C N -0.914 118.383 119.300 -0.006 0.000 3.327 47 C HA 0.367 4.827 4.460 -0.000 0.000 0.366 47 C C 0.072 175.070 174.990 0.012 0.000 2.438 47 C CA -0.958 58.060 59.018 -0.000 0.000 1.438 47 C CB 1.193 28.931 27.740 -0.004 0.000 2.876 47 C HN 0.488 nan 8.230 nan 0.000 0.483 48 D N -0.146 120.263 120.400 0.014 0.000 4.137 48 D HA 0.379 5.019 4.640 -0.000 0.000 0.235 48 D C 0.724 177.037 176.300 0.022 0.000 1.592 48 D CA 0.344 54.356 54.000 0.019 0.000 1.092 48 D CB -0.010 40.797 40.800 0.012 0.000 1.405 48 D HN 0.542 nan 8.370 nan 0.000 0.611 49 A N 0.426 123.256 122.820 0.016 0.000 2.618 49 A HA -0.013 4.307 4.320 -0.000 0.000 0.199 49 A C 1.241 178.832 177.584 0.013 0.000 1.666 49 A CA 0.790 52.836 52.037 0.015 0.000 0.621 49 A CB -0.979 18.027 19.000 0.009 0.000 1.172 49 A HN 0.514 nan 8.150 nan 0.000 0.489 50 E N 0.206 120.411 120.200 0.008 0.000 2.545 50 E HA 0.121 4.471 4.350 -0.000 0.000 0.271 50 E C 0.672 177.275 176.600 0.005 0.000 1.508 50 E CA 0.370 56.774 56.400 0.006 0.000 1.774 50 E CB -0.156 29.546 29.700 0.003 0.000 1.460 50 E HN 0.619 nan 8.360 nan 0.000 0.449 51 S N -1.455 114.249 115.700 0.007 0.000 3.313 51 S HA 0.173 4.643 4.470 -0.000 0.000 0.247 51 S C 2.057 176.660 174.600 0.004 0.000 1.058 51 S CA 0.276 58.478 58.200 0.004 0.000 0.794 51 S CB -0.031 63.170 63.200 0.002 0.000 0.842 51 S HN 0.204 nan 8.310 nan 0.000 0.526 52 A N 1.712 124.537 122.820 0.008 0.000 1.933 52 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 52 A C 2.257 179.852 177.584 0.017 0.000 1.175 52 A CA 1.736 53.779 52.037 0.010 0.000 0.628 52 A CB -0.940 18.073 19.000 0.022 0.000 0.814 52 A HN 0.619 nan 8.150 nan 0.000 0.444 53 Q N -0.723 119.089 119.800 0.019 0.000 2.079 53 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 53 Q C 2.137 178.146 176.000 0.015 0.000 0.974 53 Q CA 1.631 57.446 55.803 0.019 0.000 0.840 53 Q CB -0.142 28.604 28.738 0.014 0.000 0.898 53 Q HN 0.651 nan 8.270 nan 0.000 0.430 54 K N 0.225 120.630 120.400 0.010 0.000 2.360 54 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 54 K C 1.666 178.270 176.600 0.007 0.000 1.046 54 K CA 0.622 56.913 56.287 0.007 0.000 0.945 54 K CB 0.146 32.648 32.500 0.004 0.000 0.750 54 K HN 0.058 nan 8.250 nan 0.000 0.464 55 V N 1.336 121.254 119.914 0.007 0.000 2.216 55 V HA -0.283 3.837 4.120 -0.000 0.000 0.243 55 V C 2.141 178.240 176.094 0.009 0.000 1.044 55 V CA 1.909 64.211 62.300 0.004 0.000 0.995 55 V CB -0.376 31.445 31.823 -0.002 0.000 0.633 55 V HN 0.245 nan 8.190 nan 0.000 0.446 56 I N 0.240 120.820 120.570 0.017 0.000 2.454 56 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 56 I C 2.329 178.459 176.117 0.023 0.000 1.156 56 I CA 1.423 62.737 61.300 0.023 0.000 1.433 56 I CB -0.725 37.298 38.000 0.038 0.000 1.082 56 I HN 0.367 nan 8.210 nan 0.000 0.432 57 E N 0.862 121.074 120.200 0.021 0.000 2.047 57 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 57 E C 1.562 178.170 176.600 0.013 0.000 0.987 57 E CA 1.049 57.461 56.400 0.019 0.000 0.799 57 E CB -0.192 29.518 29.700 0.016 0.000 0.752 57 E HN 0.514 nan 8.360 nan 0.000 0.449 58 E N 0.064 120.270 120.200 0.010 0.000 2.365 58 E HA 0.049 4.399 4.350 -0.000 0.000 0.188 58 E C 1.081 177.684 176.600 0.006 0.000 1.102 58 E CA -0.049 56.355 56.400 0.007 0.000 0.927 58 E CB 0.304 30.007 29.700 0.004 0.000 1.073 58 E HN 0.228 nan 8.360 nan 0.000 0.467 59 L N -0.509 120.719 121.223 0.008 0.000 2.803 59 L HA 0.018 4.358 4.340 -0.000 0.000 0.246 59 L C 1.606 178.482 176.870 0.010 0.000 1.100 59 L CA 0.260 55.104 54.840 0.007 0.000 0.919 59 L CB 0.511 42.574 42.059 0.006 0.000 1.285 59 L HN 0.040 nan 8.230 nan 0.000 0.522 60 S N -0.578 115.130 115.700 0.014 0.000 2.711 60 S HA -0.057 4.413 4.470 -0.000 0.000 0.237 60 S C 1.102 175.709 174.600 0.011 0.000 0.971 60 S CA 0.563 58.772 58.200 0.015 0.000 0.964 60 S CB -0.636 62.576 63.200 0.020 0.000 0.775 60 S HN 0.418 nan 8.310 nan 0.000 0.540 61 N N 2.342 121.047 118.700 0.009 0.000 2.142 61 N HA 0.052 4.792 4.740 -0.000 0.000 0.186 61 N C 1.435 176.948 175.510 0.006 0.000 1.023 61 N CA 1.007 54.061 53.050 0.006 0.000 0.852 61 N CB -0.390 38.099 38.487 0.005 0.000 0.998 61 N HN 0.319 nan 8.380 nan 0.000 0.424 62 I N 0.364 120.937 120.570 0.005 0.000 2.264 62 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 62 I C 0.729 176.849 176.117 0.005 0.000 1.111 62 I CA 0.824 62.127 61.300 0.004 0.000 1.382 62 I CB -1.062 36.940 38.000 0.003 0.000 1.060 62 I HN -0.097 nan 8.210 nan 0.000 0.418 63 V N 0.511 120.429 119.914 0.008 0.000 4.868 63 V HA -0.303 3.817 4.120 -0.000 0.000 0.274 63 V C 1.537 177.636 176.094 0.008 0.000 0.450 63 V CA 0.697 63.002 62.300 0.009 0.000 0.773 63 V CB -2.907 28.921 31.823 0.008 0.000 0.704 63 V HN 0.539 nan 8.190 nan 0.000 1.326 64 S N -0.081 115.623 115.700 0.008 0.000 2.121 64 S HA 0.456 4.926 4.470 -0.000 0.000 0.153 64 S C 0.590 175.196 174.600 0.010 0.000 1.392 64 S CA 0.109 58.313 58.200 0.006 0.000 2.333 64 S CB 0.402 63.604 63.200 0.003 0.000 0.305 64 S HN 0.554 nan 8.310 nan 0.000 0.351 65 R N 0.545 121.052 120.500 0.010 0.000 2.854 65 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 65 R C 1.033 177.351 176.300 0.029 0.000 0.994 65 R CA -0.685 55.426 56.100 0.018 0.000 0.945 65 R CB 1.000 31.306 30.300 0.009 0.000 1.194 65 R HN 0.776 nan 8.270 nan 0.000 0.476 66 E N 1.221 121.453 120.200 0.053 0.000 2.106 66 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 66 E C 0.104 176.766 176.600 0.103 0.000 0.984 66 E CA 1.550 58.004 56.400 0.089 0.000 0.806 66 E CB 0.374 30.142 29.700 0.114 0.000 0.750 66 E HN 0.498 nan 8.360 nan 0.000 0.458 67 D N 0.708 121.145 120.400 0.062 0.000 2.083 67 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 67 D C 2.135 178.370 176.300 -0.108 0.000 0.980 67 D CA 1.218 55.149 54.000 -0.115 0.000 0.851 67 D CB -0.648 39.993 40.800 -0.265 0.000 0.997 67 D HN 0.150 nan 8.370 nan 0.000 0.449 68 V N 1.170 121.035 119.914 -0.081 0.000 2.688 68 V HA -0.206 3.914 4.120 -0.000 0.000 0.256 68 V C 2.521 178.591 176.094 -0.039 0.000 1.084 68 V CA 1.390 63.651 62.300 -0.065 0.000 1.103 68 V CB -0.800 30.996 31.823 -0.045 0.000 0.688 68 V HN 0.144 nan 8.190 nan 0.000 0.480 69 R N 0.303 120.791 120.500 -0.019 0.000 2.062 69 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 69 R C 2.549 178.843 176.300 -0.010 0.000 1.128 69 R CA 1.271 57.366 56.100 -0.009 0.000 0.960 69 R CB -0.576 29.728 30.300 0.007 0.000 0.855 69 R HN 0.512 nan 8.270 nan 0.000 0.432 70 A N 1.477 124.301 122.820 0.008 0.000 1.986 70 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 70 A C 2.106 179.688 177.584 -0.002 0.000 1.171 70 A CA 1.298 53.352 52.037 0.029 0.000 0.640 70 A CB -0.622 18.429 19.000 0.085 0.000 0.811 70 A HN 0.230 nan 8.150 nan 0.000 0.451 71 I N -0.730 119.829 120.570 -0.019 0.000 2.248 71 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 71 I C 1.970 178.012 176.117 -0.124 0.000 1.107 71 I CA 1.411 62.683 61.300 -0.047 0.000 1.373 71 I CB -0.186 37.797 38.000 -0.029 0.000 1.055 71 I HN 0.314 nan 8.210 nan 0.000 0.418 72 L N -0.027 121.144 121.223 -0.086 0.000 2.509 72 L HA 0.093 4.433 4.340 -0.000 0.000 0.222 72 L C 2.119 178.931 176.870 -0.098 0.000 1.123 72 L CA 0.265 55.051 54.840 -0.090 0.000 0.856 72 L CB -0.402 41.624 42.059 -0.054 0.000 0.985 72 L HN 0.091 nan 8.230 nan 0.000 0.456 73 A N -0.518 122.248 122.820 -0.089 0.000 2.268 73 A HA 0.124 4.444 4.320 -0.000 0.000 0.221 73 A C 1.690 179.198 177.584 -0.125 0.000 1.287 73 A CA 1.035 53.029 52.037 -0.071 0.000 0.902 73 A CB -0.437 18.551 19.000 -0.020 0.000 0.877 73 A HN 0.482 nan 8.150 nan 0.000 0.487 74 S N -1.778 113.781 115.700 -0.235 0.000 3.916 74 S HA 0.119 4.589 4.470 -0.000 0.000 0.231 74 S C 1.352 175.761 174.600 -0.318 0.000 1.161 74 S CA 0.624 58.593 58.200 -0.385 0.000 0.938 74 S CB -0.649 61.938 63.200 -1.022 0.000 1.170 74 S HN 0.206 nan 8.310 nan 0.000 0.508 75 I N 2.675 123.055 120.570 -0.315 0.000 2.546 75 I HA 0.010 4.180 4.170 -0.000 0.000 0.255 75 I C 0.361 176.412 176.117 -0.110 0.000 1.163 75 I CA 0.266 61.458 61.300 -0.180 0.000 1.457 75 I CB -0.583 37.333 38.000 -0.140 0.000 1.092 75 I HN 0.462 nan 8.210 nan 0.000 0.434 76 C N 1.983 121.220 119.300 -0.106 0.000 3.200 76 C HA -0.107 4.353 4.460 -0.000 0.000 0.263 76 C C -1.117 173.843 174.990 -0.050 0.000 1.345 76 C CA -1.460 57.516 59.018 -0.069 0.000 2.274 76 C CB -2.939 24.764 27.740 -0.063 0.000 1.459 76 C HN 0.380 nan 8.230 nan 0.000 0.501 77 P HA 0.184 nan 4.420 nan 0.000 0.272 77 P C 0.914 178.199 177.300 -0.025 0.000 1.248 77 P CA 0.506 63.586 63.100 -0.032 0.000 0.799 77 P CB 0.631 32.314 31.700 -0.029 0.000 0.997 78 T N -1.677 112.865 114.554 -0.020 0.000 3.391 78 T HA 0.068 4.418 4.350 -0.000 0.000 0.233 78 T C 0.393 175.086 174.700 -0.013 0.000 0.960 78 T CA 0.628 62.718 62.100 -0.016 0.000 1.342 78 T CB -0.665 68.195 68.868 -0.014 0.000 1.124 78 T HN 0.374 nan 8.240 nan 0.000 0.396 79 T N 3.252 117.799 114.554 -0.011 0.000 2.817 79 T HA 0.272 4.622 4.350 -0.000 0.000 0.293 79 T C 1.160 175.854 174.700 -0.010 0.000 0.964 79 T CA -0.187 61.907 62.100 -0.010 0.000 1.085 79 T CB 1.147 70.011 68.868 -0.008 0.000 0.921 79 T HN 0.395 nan 8.240 nan 0.000 0.502 80 S N 2.012 117.706 115.700 -0.009 0.000 2.805 80 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 80 S C 0.810 175.405 174.600 -0.009 0.000 0.968 80 S CA 0.266 58.461 58.200 -0.010 0.000 0.976 80 S CB -0.211 62.984 63.200 -0.009 0.000 0.787 80 S HN 0.571 nan 8.310 nan 0.000 0.533 81 D N 1.792 122.187 120.400 -0.008 0.000 2.301 81 D HA 0.052 4.692 4.640 -0.000 0.000 0.206 81 D C 1.754 178.049 176.300 -0.008 0.000 0.979 81 D CA 0.598 54.594 54.000 -0.007 0.000 0.874 81 D CB -0.135 40.662 40.800 -0.006 0.000 0.968 81 D HN 0.621 nan 8.370 nan 0.000 0.510 82 E N 0.311 120.505 120.200 -0.010 0.000 2.153 82 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 82 E C 2.100 178.692 176.600 -0.015 0.000 0.988 82 E CA 0.525 56.918 56.400 -0.012 0.000 0.811 82 E CB 0.274 29.965 29.700 -0.014 0.000 0.746 82 E HN 0.050 nan 8.360 nan 0.000 0.466 83 V N 0.783 120.688 119.914 -0.015 0.000 2.379 83 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 83 V C 2.357 178.443 176.094 -0.013 0.000 1.044 83 V CA 1.555 63.845 62.300 -0.016 0.000 1.036 83 V CB -0.398 31.416 31.823 -0.015 0.000 0.664 83 V HN 0.184 nan 8.190 nan 0.000 0.453 84 R N 0.877 121.371 120.500 -0.010 0.000 2.091 84 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 84 R C 2.293 178.588 176.300 -0.008 0.000 1.136 84 R CA 1.853 57.948 56.100 -0.009 0.000 0.959 84 R CB -0.341 29.955 30.300 -0.007 0.000 0.856 84 R HN 0.646 nan 8.270 nan 0.000 0.437 85 S N -0.305 115.390 115.700 -0.008 0.000 2.660 85 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 85 S C 1.414 176.008 174.600 -0.009 0.000 0.966 85 S CA 0.266 58.461 58.200 -0.007 0.000 0.940 85 S CB -0.182 63.016 63.200 -0.005 0.000 0.773 85 S HN 0.368 nan 8.310 nan 0.000 0.535 86 I N 0.052 120.615 120.570 -0.012 0.000 4.082 86 I HA 0.315 4.485 4.170 -0.000 0.000 0.337 86 I C 0.402 176.509 176.117 -0.017 0.000 1.352 86 I CA -0.193 61.097 61.300 -0.016 0.000 1.097 86 I CB 0.111 38.099 38.000 -0.020 0.000 1.048 86 I HN 0.259 nan 8.210 nan 0.000 0.393 87 L N 3.603 124.818 121.223 -0.014 0.000 2.454 87 L HA 0.185 4.525 4.340 -0.000 0.000 0.284 87 L C -0.138 176.724 176.870 -0.013 0.000 1.139 87 L CA -0.104 54.728 54.840 -0.013 0.000 0.911 87 L CB 0.440 42.493 42.059 -0.010 0.000 1.262 87 L HN -0.087 nan 8.230 nan 0.000 0.453 88 V N 5.918 125.823 119.914 -0.016 0.000 2.530 88 V HA 0.153 4.273 4.120 -0.000 0.000 0.282 88 V C 0.980 177.067 176.094 -0.012 0.000 1.048 88 V CA -0.540 61.750 62.300 -0.017 0.000 0.997 88 V CB 1.116 32.924 31.823 -0.025 0.000 0.987 88 V HN 0.776 nan 8.190 nan 0.000 0.477 89 M N 0.000 119.594 119.600 -0.010 0.000 2.572 89 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 89 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 89 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 89 M HN 0.000 nan 8.290 nan 0.000 0.411