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 1cuz_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATGGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSGIVAA PHLAYGPDAR GPAPEFLIEK VRAVRG 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.301 176.300 0.002 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 17 R CB 0.000 30.301 30.300 0.002 0.000 0.687 18 T N -0.038 114.518 114.554 0.004 0.000 3.129 18 T HA 0.081 nan 4.350 nan 0.000 0.251 18 T C -0.999 173.714 174.700 0.022 0.000 1.117 18 T CA 0.210 62.319 62.100 0.014 0.000 1.034 18 T CB 0.212 69.089 68.868 0.014 0.000 0.968 18 T HN 0.151 8.393 8.240 0.002 0.000 0.526 19 T N 4.266 118.828 114.554 0.013 0.000 2.847 19 T HA 0.267 nan 4.350 nan 0.000 0.291 19 T C -1.912 172.791 174.700 0.005 0.000 0.998 19 T CA -0.369 61.737 62.100 0.011 0.000 0.967 19 T CB 1.126 69.994 68.868 0.000 0.000 0.954 19 T HN -0.516 7.677 8.240 0.007 0.052 0.441 20 R N 5.564 126.070 120.500 0.009 0.000 2.532 20 R HA 0.413 nan 4.340 nan 0.000 0.297 20 R C -1.839 174.445 176.300 -0.026 0.000 0.984 20 R CA -1.885 54.213 56.100 -0.002 0.000 0.884 20 R CB 3.169 33.486 30.300 0.028 0.000 1.182 20 R HN 0.443 9.057 8.270 0.020 -0.332 0.442 21 D N 5.503 125.864 120.400 -0.065 0.000 2.957 21 D HA 0.246 nan 4.640 nan 0.000 0.352 21 D C -0.191 175.994 176.300 -0.191 0.000 1.352 21 D CA -0.166 53.773 54.000 -0.101 0.000 0.831 21 D CB 1.232 41.978 40.800 -0.089 0.000 1.147 21 D HN 0.522 8.850 8.370 -0.070 0.000 0.467 22 D N 1.853 122.121 120.400 -0.220 0.000 2.144 22 D HA -0.249 nan 4.640 nan 0.000 0.199 22 D C 1.864 177.663 176.300 -0.835 0.000 0.984 22 D CA 3.675 57.384 54.000 -0.486 0.000 0.834 22 D CB -0.223 40.350 40.800 -0.379 0.000 0.955 22 D HN 0.216 8.511 8.370 -0.125 0.000 0.465 23 L N -0.399 120.562 121.223 -0.436 0.000 2.005 23 L HA -0.249 nan 4.340 nan 0.000 0.207 23 L C 1.134 177.817 176.870 -0.313 0.000 1.072 23 L CA 3.515 58.166 54.840 -0.315 0.000 0.744 23 L CB -0.311 41.744 42.059 -0.007 0.000 0.895 23 L HN -0.385 7.707 8.230 -0.229 0.000 0.433 24 I N -2.242 118.199 120.570 -0.216 0.000 2.226 24 I HA -0.489 nan 4.170 nan 0.000 0.245 24 I C 1.784 177.788 176.117 -0.188 0.000 1.100 24 I CA 3.545 64.753 61.300 -0.153 0.000 1.374 24 I CB -0.239 37.697 38.000 -0.107 0.000 1.057 24 I HN -0.343 7.754 8.210 -0.189 0.000 0.413 25 N N -2.109 116.438 118.700 -0.255 0.000 2.376 25 N HA -0.062 nan 4.740 nan 0.000 0.177 25 N C 1.106 176.438 175.510 -0.297 0.000 1.024 25 N CA 0.574 53.486 53.050 -0.230 0.000 0.893 25 N CB 0.106 38.469 38.487 -0.206 0.000 0.980 25 N HN -0.132 8.076 8.380 -0.285 0.000 0.439 26 G N 0.537 108.989 108.800 -0.580 0.000 2.491 26 G HA2 -0.102 nan 3.960 nan 0.000 0.238 26 G HA3 -0.102 nan 3.960 nan 0.000 0.238 26 G C -1.942 172.870 174.900 -0.146 0.000 1.277 26 G CA -0.181 44.503 45.100 -0.694 0.000 0.851 26 G HN -0.292 7.348 8.290 -0.717 0.219 0.573 27 N N 2.110 120.894 118.700 0.140 0.000 2.430 27 N HA 0.034 nan 4.740 nan 0.000 0.265 27 N C 1.247 176.956 175.510 0.330 0.000 1.100 27 N CA 0.666 53.834 53.050 0.197 0.000 0.961 27 N CB 1.001 39.584 38.487 0.160 0.000 1.075 27 N HN 0.220 8.717 8.380 0.196 0.000 0.478 28 S N 7.211 123.047 115.700 0.227 0.000 2.419 28 S HA -0.232 nan 4.470 nan 0.000 0.233 28 S C 1.120 175.791 174.600 0.119 0.000 1.016 28 S CA 3.212 61.531 58.200 0.198 0.000 0.974 28 S CB -0.145 63.132 63.200 0.128 0.000 0.786 28 S HN 0.732 9.135 8.310 0.156 0.000 0.492 29 A N 1.073 123.953 122.820 0.100 0.000 2.067 29 A HA -0.010 nan 4.320 nan 0.000 0.219 29 A C 0.220 177.835 177.584 0.052 0.000 1.158 29 A CA 1.800 53.874 52.037 0.061 0.000 0.661 29 A CB -0.162 18.870 19.000 0.053 0.000 0.801 29 A HN 0.071 8.267 8.150 0.107 0.018 0.452 30 S N -2.827 112.926 115.700 0.089 0.000 2.139 30 S HA 0.179 nan 4.470 nan 0.000 0.183 30 S C -0.666 173.927 174.600 -0.011 0.000 1.473 30 S CA -1.089 57.143 58.200 0.054 0.000 1.263 30 S CB 0.202 63.460 63.200 0.097 0.000 1.170 30 S HN -0.568 7.687 8.310 0.151 0.145 0.430 31 c N 1.845 120.351 118.600 -0.156 0.000 2.676 31 c HA -0.027 nan 4.570 nan 0.000 0.416 31 c C 0.731 174.385 174.090 -0.726 0.000 1.299 31 c CA 1.218 57.208 56.329 -0.566 0.000 2.048 31 c CB 0.256 42.556 42.510 -0.350 0.000 2.713 31 c HN -0.131 8.047 8.230 -0.087 0.000 0.624 32 A N 3.132 125.158 122.820 -1.325 0.000 2.287 32 A HA 0.120 nan 4.320 nan 0.000 0.273 32 A C -0.642 176.627 177.584 -0.525 0.000 1.091 32 A CA -0.481 51.033 52.037 -0.873 0.000 0.817 32 A CB 0.964 19.291 19.000 -1.121 0.000 1.069 32 A HN 0.348 7.086 8.150 -2.354 0.000 0.492 33 D N -0.951 119.238 120.400 -0.352 0.000 2.234 33 D HA 0.013 nan 4.640 nan 0.000 0.205 33 D C -0.495 175.632 176.300 -0.288 0.000 0.962 33 D CA 2.224 56.061 54.000 -0.271 0.000 0.855 33 D CB 0.985 41.653 40.800 -0.221 0.000 0.951 33 D HN -0.256 7.924 8.370 -0.317 0.000 0.500 34 V N -1.866 117.846 119.914 -0.336 0.000 2.588 34 V HA 0.617 nan 4.120 nan 0.000 0.304 34 V C -1.841 174.187 176.094 -0.110 0.000 1.042 34 V CA -0.941 61.183 62.300 -0.294 0.000 0.877 34 V CB 2.887 34.343 31.823 -0.612 0.000 0.996 34 V HN -0.538 7.415 8.190 -0.351 0.027 0.425 35 I N 4.433 125.017 120.570 0.024 0.000 2.410 35 I HA 0.647 nan 4.170 nan 0.000 0.286 35 I C -2.094 174.180 176.117 0.261 0.000 1.009 35 I CA -1.276 60.130 61.300 0.176 0.000 1.111 35 I CB 2.594 40.705 38.000 0.185 0.000 1.262 35 I HN 0.384 8.601 8.210 0.011 0.000 0.443 36 F N 9.176 129.200 119.950 0.124 0.000 2.404 36 F HA 0.623 nan 4.527 nan 0.000 0.354 36 F C -2.548 173.324 175.800 0.120 0.000 1.122 36 F CA -2.532 55.549 58.000 0.135 0.000 1.080 36 F CB 2.261 41.349 39.000 0.147 0.000 1.131 36 F HN 0.790 9.333 8.300 0.404 0.000 0.471 37 I N 8.604 128.962 120.570 -0.353 0.000 2.355 37 I HA 0.393 nan 4.170 nan 0.000 0.288 37 I C -2.595 173.154 176.117 -0.613 0.000 0.999 37 I CA -1.015 60.014 61.300 -0.453 0.000 1.163 37 I CB 1.542 39.227 38.000 -0.526 0.000 1.316 37 I HN 0.408 8.525 8.210 -0.155 0.000 0.454 38 Y N 9.319 129.225 120.300 -0.657 0.000 2.425 38 Y HA 0.467 nan 4.550 nan 0.000 0.344 38 Y C -2.895 172.896 175.900 -0.182 0.000 0.969 38 Y CA -2.203 55.608 58.100 -0.481 0.000 1.052 38 Y CB 4.344 42.497 38.460 -0.512 0.000 1.215 38 Y HN 0.411 8.509 8.280 -0.302 0.000 0.451 39 A N 6.245 128.621 122.820 -0.740 0.000 2.287 39 A HA 0.646 nan 4.320 nan 0.000 0.317 39 A C -2.081 175.206 177.584 -0.496 0.000 1.220 39 A CA -2.005 49.773 52.037 -0.430 0.000 0.835 39 A CB 2.213 20.979 19.000 -0.390 0.000 1.180 39 A HN 0.674 8.265 8.150 -0.932 0.000 0.500 40 R N 2.584 123.095 120.500 0.019 0.000 2.738 40 R HA 0.358 nan 4.340 nan 0.000 0.275 40 R C 0.136 176.564 176.300 0.213 0.000 1.121 40 R CA -0.690 55.533 56.100 0.206 0.000 1.207 40 R CB 0.753 31.205 30.300 0.254 0.000 1.141 40 R HN 0.356 8.743 8.270 0.196 0.000 0.571 41 G N -2.805 106.134 108.800 0.232 0.000 2.588 41 G HA2 0.097 nan 3.960 nan 0.000 0.281 41 G HA3 0.097 nan 3.960 nan 0.000 0.281 41 G C -0.632 174.288 174.900 0.034 0.000 1.236 41 G CA -1.566 43.548 45.100 0.024 0.000 0.969 41 G HN 0.138 9.002 8.290 0.373 -0.350 0.504 42 S N -0.117 115.579 115.700 -0.006 0.000 2.549 42 S HA -0.187 nan 4.470 nan 0.000 0.286 42 S C 0.652 175.252 174.600 -0.001 0.000 1.314 42 S CA 2.359 60.554 58.200 -0.009 0.000 1.062 42 S CB -0.180 63.021 63.200 0.002 0.000 0.865 42 S HN -0.007 8.274 8.310 -0.048 0.000 0.498 43 T N 1.831 116.366 114.554 -0.032 0.000 6.974 43 T HA -0.483 nan 4.350 nan 0.000 0.287 43 T C -0.317 174.384 174.700 0.001 0.000 2.146 43 T CA 1.472 63.563 62.100 -0.016 0.000 3.451 43 T CB -1.116 67.758 68.868 0.009 0.000 1.630 43 T HN 0.656 8.854 8.240 -0.071 0.000 1.173 44 E N 0.953 121.162 120.200 0.015 0.000 2.374 44 E HA 0.097 nan 4.350 nan 0.000 0.260 44 E C 0.159 176.767 176.600 0.012 0.000 1.101 44 E CA -0.369 56.058 56.400 0.046 0.000 0.907 44 E CB 1.379 31.147 29.700 0.114 0.000 1.014 44 E HN -0.554 7.735 8.360 0.003 0.073 0.427 45 T N -2.115 112.454 114.554 0.025 0.000 2.847 45 T HA 0.146 nan 4.350 nan 0.000 0.279 45 T C 0.619 175.329 174.700 0.017 0.000 0.984 45 T CA -1.267 60.838 62.100 0.009 0.000 0.988 45 T CB 1.071 69.945 68.868 0.009 0.000 1.040 45 T HN 0.147 8.411 8.240 0.040 0.000 0.528 46 G N 1.465 110.268 108.800 0.005 0.000 2.582 46 G HA2 -0.349 nan 3.960 nan 0.000 0.288 46 G HA3 -0.349 nan 3.960 nan 0.000 0.288 46 G C -0.665 174.246 174.900 0.020 0.000 1.247 46 G CA 1.477 46.583 45.100 0.011 0.000 0.972 46 G HN 0.211 8.498 8.290 -0.005 0.000 0.557 47 N N -0.522 118.204 118.700 0.045 0.000 2.159 47 N HA 0.216 nan 4.740 nan 0.000 0.217 47 N C 0.092 175.693 175.510 0.152 0.000 1.223 47 N CA 0.103 53.198 53.050 0.075 0.000 0.896 47 N CB 1.318 39.837 38.487 0.053 0.000 1.064 47 N HN -0.016 8.390 8.380 0.043 0.000 0.518 48 L N -2.242 119.071 121.223 0.149 0.000 2.642 48 L HA 0.212 nan 4.340 nan 0.000 0.233 48 L C 0.102 177.110 176.870 0.230 0.000 1.077 48 L CA 0.272 55.241 54.840 0.215 0.000 0.879 48 L CB 1.052 43.159 42.059 0.080 0.000 1.151 48 L HN -0.215 8.022 8.230 0.096 0.051 0.495 49 G N -1.713 107.176 108.800 0.148 0.000 2.569 49 G HA2 -0.465 nan 3.960 nan 0.000 0.259 49 G HA3 -0.465 nan 3.960 nan 0.000 0.259 49 G C -0.092 174.850 174.900 0.069 0.000 1.263 49 G CA 0.738 45.919 45.100 0.136 0.000 0.928 49 G HN -0.318 8.036 8.290 0.107 0.000 0.572 50 T N -2.903 111.683 114.554 0.053 0.000 2.896 50 T HA -0.055 nan 4.350 nan 0.000 0.263 50 T C 1.568 176.187 174.700 -0.136 0.000 1.050 50 T CA 2.454 64.530 62.100 -0.040 0.000 1.140 50 T CB 0.569 69.406 68.868 -0.052 0.000 0.877 50 T HN -0.143 8.562 8.240 0.112 -0.398 0.457 51 L N 0.054 121.161 121.223 -0.192 0.000 2.298 51 L HA 0.196 nan 4.340 nan 0.000 0.209 51 L C 1.940 178.587 176.870 -0.370 0.000 1.084 51 L CA 1.316 55.946 54.840 -0.349 0.000 0.816 51 L CB -0.471 41.230 42.059 -0.596 0.000 0.967 51 L HN -0.361 7.812 8.230 -0.094 0.000 0.460 52 G N -0.222 108.308 108.800 -0.450 0.000 2.476 52 G HA2 -0.223 nan 3.960 nan 0.000 0.218 52 G HA3 -0.223 nan 3.960 nan 0.000 0.218 52 G C -1.844 172.905 174.900 -0.251 0.000 1.164 52 G CA 3.269 47.980 45.100 -0.648 0.000 0.768 52 G HN -0.332 7.812 8.290 -0.242 0.000 0.560 53 P HA -0.167 nan 4.420 nan 0.000 0.216 53 P C 1.919 179.168 177.300 -0.086 0.000 1.150 53 P CA 3.212 66.265 63.100 -0.078 0.000 0.837 53 P CB -0.222 31.443 31.700 -0.058 0.000 0.786 54 S N -1.432 114.195 115.700 -0.122 0.000 2.368 54 S HA -0.261 nan 4.470 nan 0.000 0.225 54 S C 2.191 176.725 174.600 -0.110 0.000 1.030 54 S CA 4.195 62.326 58.200 -0.114 0.000 0.999 54 S CB -0.298 62.816 63.200 -0.143 0.000 0.844 54 S HN -0.598 7.622 8.310 -0.149 0.000 0.459 55 I N 1.118 121.607 120.570 -0.136 0.000 2.252 55 I HA -0.484 nan 4.170 nan 0.000 0.245 55 I C 1.309 177.342 176.117 -0.141 0.000 1.102 55 I CA 3.650 64.867 61.300 -0.139 0.000 1.385 55 I CB -0.274 37.637 38.000 -0.149 0.000 1.064 55 I HN -0.782 7.324 8.210 -0.174 0.000 0.414 56 A N -0.387 122.389 122.820 -0.074 0.000 1.865 56 A HA -0.402 nan 4.320 nan 0.000 0.217 56 A C 1.888 179.468 177.584 -0.006 0.000 1.191 56 A CA 3.622 55.659 52.037 -0.001 0.000 0.623 56 A CB -0.874 18.164 19.000 0.063 0.000 0.826 56 A HN 0.249 8.357 8.150 -0.070 0.000 0.444 57 S N -2.059 113.628 115.700 -0.023 0.000 2.399 57 S HA -0.405 nan 4.470 nan 0.000 0.231 57 S C 2.370 176.949 174.600 -0.034 0.000 1.022 57 S CA 3.796 61.984 58.200 -0.019 0.000 0.983 57 S CB -0.367 62.817 63.200 -0.027 0.000 0.803 57 S HN -0.021 8.268 8.310 -0.035 0.000 0.480 58 N N 2.521 121.187 118.700 -0.057 0.000 2.270 58 N HA -0.162 nan 4.740 nan 0.000 0.181 58 N C 2.125 177.579 175.510 -0.093 0.000 1.016 58 N CA 2.846 55.851 53.050 -0.075 0.000 0.870 58 N CB 0.031 38.471 38.487 -0.077 0.000 0.979 58 N HN -0.770 7.560 8.380 -0.064 0.012 0.431 59 L N 0.145 121.329 121.223 -0.065 0.000 2.056 59 L HA -0.371 nan 4.340 nan 0.000 0.207 59 L C 1.698 178.603 176.870 0.058 0.000 1.078 59 L CA 3.698 58.540 54.840 0.002 0.000 0.749 59 L CB -0.340 41.750 42.059 0.051 0.000 0.901 59 L HN 0.092 8.190 8.230 -0.069 0.091 0.433 60 E N -0.724 119.510 120.200 0.057 0.000 2.153 60 E HA -0.387 nan 4.350 nan 0.000 0.194 60 E C 2.926 179.530 176.600 0.007 0.000 0.988 60 E CA 3.236 59.680 56.400 0.074 0.000 0.811 60 E CB -0.430 29.309 29.700 0.065 0.000 0.746 60 E HN 0.171 8.552 8.360 0.036 0.000 0.466 61 S N 0.479 116.151 115.700 -0.048 0.000 2.368 61 S HA -0.279 nan 4.470 nan 0.000 0.224 61 S C 1.485 176.000 174.600 -0.142 0.000 1.029 61 S CA 2.640 60.795 58.200 -0.076 0.000 0.988 61 S CB -0.039 63.113 63.200 -0.080 0.000 0.838 61 S HN -0.343 7.839 8.310 -0.049 0.099 0.462 62 A N 0.261 122.916 122.820 -0.276 0.000 1.897 62 A HA -0.128 nan 4.320 nan 0.000 0.215 62 A C 1.428 178.686 177.584 -0.542 0.000 1.181 62 A CA 2.752 54.481 52.037 -0.513 0.000 0.620 62 A CB 0.241 18.723 19.000 -0.864 0.000 0.821 62 A HN -0.532 7.461 8.150 -0.261 0.000 0.443 63 F N -5.686 114.254 119.950 -0.017 0.000 2.704 63 F HA 0.055 nan 4.527 nan 0.000 0.304 63 F C -0.339 175.456 175.800 -0.008 0.000 1.094 63 F CA -0.848 57.142 58.000 -0.016 0.000 1.275 63 F CB 1.299 40.289 39.000 -0.018 0.000 1.073 63 F HN -0.274 7.876 8.300 -0.250 0.000 0.586 64 G N -0.614 108.258 108.800 0.119 0.000 2.733 64 G HA2 -0.299 nan 3.960 nan 0.000 0.686 64 G HA3 -0.299 nan 3.960 nan 0.000 0.686 64 G C 0.131 175.100 174.900 0.115 0.000 1.373 64 G CA -0.763 44.391 45.100 0.090 0.000 0.838 64 G HN -0.433 7.801 8.290 0.057 0.090 0.588 65 K N 0.791 121.247 120.400 0.093 0.000 2.044 65 K HA -0.271 nan 4.320 nan 0.000 0.210 65 K C 1.663 178.349 176.600 0.144 0.000 1.049 65 K CA 2.592 58.947 56.287 0.113 0.000 0.927 65 K CB -0.440 32.113 32.500 0.088 0.000 0.713 65 K HN 0.338 8.630 8.250 0.071 0.000 0.443 66 D N -3.945 116.522 120.400 0.112 0.000 2.349 66 D HA -0.018 nan 4.640 nan 0.000 0.224 66 D C 0.679 176.995 176.300 0.027 0.000 1.029 66 D CA 1.171 55.236 54.000 0.107 0.000 0.879 66 D CB -0.438 40.409 40.800 0.078 0.000 0.906 66 D HN 0.093 8.517 8.370 0.089 0.000 0.528 67 G N -1.862 106.967 108.800 0.047 0.000 2.744 67 G HA2 -0.011 nan 3.960 nan 0.000 0.211 67 G HA3 -0.011 nan 3.960 nan 0.000 0.211 67 G C -2.035 172.825 174.900 -0.067 0.000 1.146 67 G CA 0.352 45.449 45.100 -0.004 0.000 0.787 67 G HN -0.483 7.671 8.290 0.096 0.194 0.534 68 V N -1.624 118.315 119.914 0.041 0.000 2.760 68 V HA 0.600 nan 4.120 nan 0.000 0.309 68 V C -1.963 174.298 176.094 0.278 0.000 1.077 68 V CA -1.829 60.510 62.300 0.065 0.000 0.910 68 V CB 2.480 34.405 31.823 0.170 0.000 1.008 68 V HN -0.847 7.415 8.190 0.120 0.000 0.424 69 W N 7.506 128.842 121.300 0.061 0.000 2.429 69 W HA 0.405 nan 4.660 nan 0.000 0.314 69 W C -1.140 175.449 176.519 0.118 0.000 1.062 69 W CA -3.916 53.471 57.345 0.071 0.000 1.211 69 W CB 1.691 31.177 29.460 0.043 0.000 1.305 69 W HN 0.768 9.088 8.180 0.232 0.000 0.476 70 I N 4.400 125.152 120.570 0.304 0.000 2.315 70 I HA 0.436 nan 4.170 nan 0.000 0.291 70 I C -1.772 174.416 176.117 0.119 0.000 1.006 70 I CA -2.029 59.426 61.300 0.258 0.000 1.265 70 I CB -0.167 37.970 38.000 0.228 0.000 1.387 70 I HN 0.435 9.142 8.210 0.255 -0.345 0.475 71 Q N 8.225 128.065 119.800 0.067 0.000 2.337 71 Q HA 0.484 nan 4.340 nan 0.000 0.264 71 Q C -1.407 174.563 176.000 -0.051 0.000 1.007 71 Q CA -2.019 53.773 55.803 -0.017 0.000 0.727 71 Q CB 2.922 31.636 28.738 -0.040 0.000 1.256 71 Q HN 0.728 9.039 8.270 0.068 0.000 0.467 72 G N 3.725 112.523 108.800 -0.004 0.000 2.507 72 G HA2 0.434 nan 3.960 nan 0.000 0.271 72 G HA3 0.434 nan 3.960 nan 0.000 0.271 72 G C -1.673 173.223 174.900 -0.007 0.000 1.189 72 G CA -1.170 43.951 45.100 0.034 0.000 0.859 72 G HN 0.104 8.396 8.290 0.004 0.000 0.542 73 V N 2.055 121.975 119.914 0.009 0.000 2.353 73 V HA 0.111 nan 4.120 nan 0.000 0.264 73 V C -0.565 175.606 176.094 0.128 0.000 1.049 73 V CA 0.435 62.743 62.300 0.014 0.000 0.896 73 V CB -1.355 30.435 31.823 -0.055 0.000 1.025 73 V HN -0.068 8.142 8.190 0.034 0.000 0.475 74 G N 4.159 112.998 108.800 0.065 0.000 3.410 74 G HA2 0.293 nan 3.960 nan 0.000 0.189 74 G HA3 0.293 nan 3.960 nan 0.000 0.189 74 G C -0.499 174.434 174.900 0.055 0.000 1.404 74 G CA -0.482 44.651 45.100 0.055 0.000 0.898 74 G HN -0.350 7.952 8.290 0.021 0.000 0.650 75 G N 1.614 110.426 108.800 0.020 0.000 2.634 75 G HA2 -0.349 nan 3.960 nan 0.000 0.318 75 G HA3 -0.349 nan 3.960 nan 0.000 0.318 75 G C 0.239 175.155 174.900 0.028 0.000 1.207 75 G CA 0.989 46.100 45.100 0.017 0.000 0.987 75 G HN -0.128 8.166 8.290 0.006 0.000 0.547 76 A N 2.890 125.736 122.820 0.045 0.000 2.168 76 A HA -0.007 nan 4.320 nan 0.000 0.215 76 A C 0.290 177.939 177.584 0.108 0.000 1.152 76 A CA 0.559 52.629 52.037 0.054 0.000 0.716 76 A CB 0.548 19.575 19.000 0.045 0.000 0.794 76 A HN -0.234 8.220 8.150 0.040 -0.280 0.465 77 Y N 0.393 120.678 120.300 -0.025 0.000 2.613 77 Y HA -0.062 nan 4.550 nan 0.000 0.354 77 Y C -0.773 175.115 175.900 -0.019 0.000 1.063 77 Y CA -2.152 55.932 58.100 -0.026 0.000 1.384 77 Y CB -0.668 37.768 38.460 -0.039 0.000 1.199 77 Y HN -0.362 7.981 8.280 0.186 0.049 0.517 78 R N 8.036 128.413 120.500 -0.205 0.000 2.310 78 R HA -0.113 nan 4.340 nan 0.000 0.202 78 R C -0.897 175.146 176.300 -0.428 0.000 0.933 78 R CA -0.019 55.922 56.100 -0.266 0.000 1.054 78 R CB -0.095 30.137 30.300 -0.112 0.000 0.985 78 R HN -0.197 8.062 8.270 -0.018 0.000 0.489 79 A N -1.331 121.014 122.820 -0.791 0.000 2.687 79 A HA -0.283 nan 4.320 nan 0.000 0.299 79 A C -0.882 176.590 177.584 -0.187 0.000 1.497 79 A CA 0.616 52.299 52.037 -0.590 0.000 0.751 79 A CB -1.852 16.771 19.000 -0.628 0.000 1.048 79 A HN 0.139 7.601 8.150 -1.037 0.066 0.464 80 T N 0.404 114.901 114.554 -0.096 0.000 2.737 80 T HA 0.121 nan 4.350 nan 0.000 0.296 80 T C 1.765 176.460 174.700 -0.008 0.000 0.922 80 T CA 1.056 63.130 62.100 -0.042 0.000 1.079 80 T CB 0.316 69.170 68.868 -0.023 0.000 0.892 80 T HN 0.083 8.280 8.240 -0.073 0.000 0.514 81 G N 6.759 115.554 108.800 -0.010 0.000 2.475 81 G HA2 -0.333 nan 3.960 nan 0.000 0.220 81 G HA3 -0.333 nan 3.960 nan 0.000 0.220 81 G C 1.122 176.023 174.900 0.002 0.000 1.125 81 G CA 2.479 47.578 45.100 -0.000 0.000 0.755 81 G HN 0.670 8.948 8.290 -0.019 0.000 0.565 82 G N 0.612 109.412 108.800 0.001 0.000 2.432 82 G HA2 -0.252 nan 3.960 nan 0.000 0.219 82 G HA3 -0.252 nan 3.960 nan 0.000 0.219 82 G C 1.244 176.149 174.900 0.007 0.000 1.135 82 G CA 1.381 46.482 45.100 0.001 0.000 0.767 82 G HN 0.174 8.434 8.290 -0.002 0.029 0.550 83 D N 1.286 121.696 120.400 0.017 0.000 2.378 83 D HA -0.089 nan 4.640 nan 0.000 0.222 83 D C 2.184 178.499 176.300 0.025 0.000 0.980 83 D CA 1.953 55.969 54.000 0.028 0.000 0.907 83 D CB -0.712 40.119 40.800 0.051 0.000 0.899 83 D HN -0.173 8.078 8.370 0.018 0.129 0.527 84 N N 0.094 118.804 118.700 0.017 0.000 2.364 84 N HA -0.240 nan 4.740 nan 0.000 0.183 84 N C 0.290 175.797 175.510 -0.004 0.000 1.022 84 N CA 2.472 55.526 53.050 0.006 0.000 0.883 84 N CB -0.182 38.301 38.487 -0.007 0.000 0.965 84 N HN -0.268 7.946 8.380 0.014 0.175 0.438 85 A N -2.943 119.875 122.820 -0.004 0.000 2.218 85 A HA 0.038 nan 4.320 nan 0.000 0.209 85 A C 0.267 177.848 177.584 -0.005 0.000 1.168 85 A CA -0.115 51.918 52.037 -0.008 0.000 0.804 85 A CB 0.484 19.480 19.000 -0.007 0.000 0.834 85 A HN -0.706 7.401 8.150 0.000 0.043 0.482 86 L N -0.838 120.385 121.223 0.000 0.000 2.473 86 L HA 0.091 nan 4.340 nan 0.000 0.268 86 L C -0.544 176.324 176.870 -0.003 0.000 1.215 86 L CA -1.758 53.082 54.840 0.001 0.000 0.823 86 L CB -0.876 41.187 42.059 0.007 0.000 1.099 86 L HN -0.674 7.390 8.230 0.004 0.168 0.483 87 P HA -0.310 nan 4.420 nan 0.000 0.219 87 P C 0.540 177.835 177.300 -0.008 0.000 1.158 87 P CA 2.858 65.954 63.100 -0.007 0.000 0.895 87 P CB -0.004 31.693 31.700 -0.004 0.000 0.792 88 R N -6.633 113.864 120.500 -0.005 0.000 2.359 88 R HA 0.062 nan 4.340 nan 0.000 0.231 88 R C 0.388 176.686 176.300 -0.003 0.000 0.913 88 R CA -0.463 55.635 56.100 -0.004 0.000 1.075 88 R CB -0.123 30.176 30.300 -0.002 0.000 1.087 88 R HN 0.058 8.327 8.270 -0.002 0.000 0.515 89 G N -2.058 106.740 108.800 -0.003 0.000 2.157 89 G HA2 -0.255 nan 3.960 nan 0.000 0.248 89 G HA3 -0.255 nan 3.960 nan 0.000 0.248 89 G C -2.064 172.844 174.900 0.013 0.000 0.979 89 G CA 0.188 45.288 45.100 0.000 0.000 0.650 89 G HN 0.086 8.186 8.290 -0.004 0.188 0.529 90 T N -3.749 110.813 114.554 0.013 0.000 2.686 90 T HA 0.107 nan 4.350 nan 0.000 0.308 90 T C -2.019 172.696 174.700 0.024 0.000 1.667 90 T CA -1.196 60.921 62.100 0.029 0.000 0.987 90 T CB 1.990 70.856 68.868 -0.003 0.000 1.652 90 T HN -0.705 7.491 8.240 0.007 0.048 0.496 91 S N -0.382 115.344 115.700 0.043 0.000 2.645 91 S HA 0.294 nan 4.470 nan 0.000 0.266 91 S C 1.372 175.982 174.600 0.017 0.000 1.258 91 S CA -1.358 56.862 58.200 0.033 0.000 0.990 91 S CB 0.846 64.076 63.200 0.050 0.000 0.967 91 S HN 0.153 8.509 8.310 0.077 0.000 0.556 92 S N 2.639 118.348 115.700 0.014 0.000 2.387 92 S HA -0.162 nan 4.470 nan 0.000 0.226 92 S C 1.936 176.542 174.600 0.010 0.000 1.026 92 S CA 3.157 61.362 58.200 0.007 0.000 0.972 92 S CB -0.742 62.463 63.200 0.007 0.000 0.814 92 S HN 0.448 8.768 8.310 0.016 0.000 0.477 93 A N 0.851 123.683 122.820 0.021 0.000 1.902 93 A HA -0.152 nan 4.320 nan 0.000 0.217 93 A C 1.701 179.303 177.584 0.030 0.000 1.181 93 A CA 2.838 54.891 52.037 0.026 0.000 0.623 93 A CB -1.068 17.953 19.000 0.034 0.000 0.818 93 A HN 0.207 8.371 8.150 0.024 0.000 0.443 94 A N -1.292 121.553 122.820 0.042 0.000 1.877 94 A HA -0.288 nan 4.320 nan 0.000 0.216 94 A C 1.997 179.537 177.584 -0.074 0.000 1.186 94 A CA 2.836 54.883 52.037 0.018 0.000 0.620 94 A CB -0.702 18.320 19.000 0.037 0.000 0.822 94 A HN -0.661 7.512 8.150 0.051 0.008 0.443 95 I N -1.415 119.120 120.570 -0.058 0.000 2.226 95 I HA -0.584 nan 4.170 nan 0.000 0.245 95 I C 1.702 177.806 176.117 -0.022 0.000 1.100 95 I CA 3.953 65.223 61.300 -0.051 0.000 1.374 95 I CB -0.324 37.659 38.000 -0.028 0.000 1.057 95 I HN -0.518 7.671 8.210 -0.035 0.000 0.413 96 R N -0.385 120.109 120.500 -0.009 0.000 2.081 96 R HA -0.448 nan 4.340 nan 0.000 0.235 96 R C 1.957 178.256 176.300 -0.001 0.000 1.131 96 R CA 4.038 60.139 56.100 0.003 0.000 0.960 96 R CB -0.313 29.991 30.300 0.007 0.000 0.856 96 R HN -0.060 8.206 8.270 -0.007 0.000 0.436 97 E N -0.291 119.902 120.200 -0.011 0.000 2.051 97 E HA -0.286 nan 4.350 nan 0.000 0.192 97 E C 2.258 178.825 176.600 -0.055 0.000 0.991 97 E CA 2.708 59.097 56.400 -0.018 0.000 0.799 97 E CB -0.483 29.220 29.700 0.005 0.000 0.748 97 E HN -0.402 7.873 8.360 -0.008 0.080 0.449 98 M N 0.011 119.559 119.600 -0.088 0.000 2.175 98 M HA -0.298 nan 4.480 nan 0.000 0.264 98 M C 2.054 178.327 176.300 -0.046 0.000 1.063 98 M CA 3.694 58.905 55.300 -0.149 0.000 1.119 98 M CB 0.025 32.516 32.600 -0.181 0.000 1.377 98 M HN -0.371 7.865 8.290 -0.089 0.000 0.415 99 L N -2.011 119.251 121.223 0.064 0.000 2.046 99 L HA -0.387 nan 4.340 nan 0.000 0.208 99 L C 2.078 179.016 176.870 0.113 0.000 1.077 99 L CA 2.833 57.767 54.840 0.157 0.000 0.747 99 L CB -0.391 41.718 42.059 0.083 0.000 0.896 99 L HN 0.375 8.620 8.230 0.025 0.000 0.432 100 G N -1.833 106.990 108.800 0.039 0.000 2.432 100 G HA2 -0.321 nan 3.960 nan 0.000 0.219 100 G HA3 -0.321 nan 3.960 nan 0.000 0.219 100 G C 1.129 176.034 174.900 0.009 0.000 1.135 100 G CA 2.023 47.138 45.100 0.025 0.000 0.767 100 G HN -0.013 8.288 8.290 0.019 0.000 0.550 101 L N 1.086 122.277 121.223 -0.054 0.000 2.072 101 L HA -0.299 nan 4.340 nan 0.000 0.205 101 L C 2.043 178.868 176.870 -0.075 0.000 1.079 101 L CA 2.583 57.355 54.840 -0.115 0.000 0.752 101 L CB -0.150 41.764 42.059 -0.242 0.000 0.906 101 L HN -0.582 7.475 8.230 -0.077 0.127 0.436 102 F N -0.847 119.097 119.950 -0.011 0.000 2.186 102 F HA -0.430 nan 4.527 nan 0.000 0.299 102 F C 2.386 178.191 175.800 0.008 0.000 1.090 102 F CA 4.186 62.184 58.000 -0.004 0.000 1.307 102 F CB -0.757 38.230 39.000 -0.021 0.000 1.019 102 F HN -0.398 7.878 8.300 -0.040 0.000 0.489 103 Q N -1.500 118.415 119.800 0.192 0.000 2.119 103 Q HA -0.371 nan 4.340 nan 0.000 0.201 103 Q C 2.587 178.639 176.000 0.086 0.000 0.972 103 Q CA 3.449 59.320 55.803 0.113 0.000 0.847 103 Q CB -0.301 28.485 28.738 0.080 0.000 0.903 103 Q HN 0.036 8.411 8.270 0.187 0.007 0.433 104 Q N -0.134 119.708 119.800 0.070 0.000 2.084 104 Q HA -0.343 nan 4.340 nan 0.000 0.202 104 Q C 2.316 178.368 176.000 0.086 0.000 0.978 104 Q CA 3.037 58.875 55.803 0.059 0.000 0.844 104 Q CB -0.121 28.636 28.738 0.032 0.000 0.898 104 Q HN 0.080 8.208 8.270 0.062 0.179 0.426 105 A N -0.605 122.277 122.820 0.103 0.000 1.877 105 A HA -0.360 nan 4.320 nan 0.000 0.216 105 A C 1.979 179.632 177.584 0.116 0.000 1.186 105 A CA 3.198 55.316 52.037 0.135 0.000 0.620 105 A CB -0.851 18.240 19.000 0.151 0.000 0.822 105 A HN 0.259 8.466 8.150 0.094 0.000 0.443 106 N N -3.654 115.111 118.700 0.109 0.000 2.149 106 N HA -0.310 nan 4.740 nan 0.000 0.188 106 N C 1.488 177.035 175.510 0.060 0.000 1.019 106 N CA 2.924 56.021 53.050 0.079 0.000 0.857 106 N CB 0.325 38.856 38.487 0.074 0.000 0.997 106 N HN -0.128 8.329 8.380 0.129 0.000 0.426 107 T N -5.021 109.571 114.554 0.063 0.000 2.894 107 T HA -0.029 nan 4.350 nan 0.000 0.258 107 T C 1.277 176.012 174.700 0.059 0.000 1.043 107 T CA 1.629 63.760 62.100 0.051 0.000 1.141 107 T CB 0.220 69.115 68.868 0.045 0.000 0.873 107 T HN -0.366 7.917 8.240 0.071 0.000 0.449 108 K N 1.543 121.992 120.400 0.081 0.000 2.097 108 K HA -0.145 nan 4.320 nan 0.000 0.205 108 K C -0.162 176.498 176.600 0.101 0.000 1.050 108 K CA 2.443 58.794 56.287 0.107 0.000 0.938 108 K CB 1.043 33.634 32.500 0.153 0.000 0.718 108 K HN -0.038 8.263 8.250 0.086 0.000 0.442 109 c N -0.751 117.897 118.600 0.080 0.000 3.164 109 c HA 0.548 nan 4.570 nan 0.000 0.250 109 c C -1.545 172.549 174.090 0.008 0.000 1.151 109 c CA -2.822 53.519 56.329 0.020 0.000 1.449 109 c CB -1.256 41.235 42.510 -0.031 0.000 1.825 109 c HN -0.090 8.090 8.230 0.090 0.104 0.478 110 P HA -0.247 nan 4.420 nan 0.000 0.216 110 P C -0.184 177.110 177.300 -0.010 0.000 1.150 110 P CA 2.423 65.526 63.100 0.005 0.000 0.843 110 P CB -0.048 31.655 31.700 0.004 0.000 0.787 111 D N -4.708 115.675 120.400 -0.029 0.000 2.339 111 D HA 0.014 nan 4.640 nan 0.000 0.217 111 D C -0.923 175.341 176.300 -0.060 0.000 1.050 111 D CA -0.306 53.670 54.000 -0.041 0.000 0.856 111 D CB -0.650 40.122 40.800 -0.046 0.000 0.922 111 D HN 0.214 8.536 8.370 -0.035 0.026 0.518 112 A N 0.039 122.819 122.820 -0.066 0.000 2.388 112 A HA 0.304 nan 4.320 nan 0.000 0.257 112 A C -0.137 177.416 177.584 -0.050 0.000 1.095 112 A CA -0.042 51.942 52.037 -0.088 0.000 0.791 112 A CB 0.587 19.526 19.000 -0.102 0.000 1.029 112 A HN -0.692 7.366 8.150 -0.050 0.062 0.489 113 T N 4.504 119.014 114.554 -0.073 0.000 2.856 113 T HA 0.266 nan 4.350 nan 0.000 0.292 113 T C -0.820 173.879 174.700 -0.001 0.000 0.980 113 T CA 0.856 62.931 62.100 -0.041 0.000 1.091 113 T CB 0.527 69.348 68.868 -0.078 0.000 0.936 113 T HN 0.233 8.402 8.240 -0.119 0.000 0.503 114 L N 4.879 126.140 121.223 0.064 0.000 2.352 114 L HA 1.035 nan 4.340 nan 0.000 0.269 114 L C -1.364 175.617 176.870 0.185 0.000 1.034 114 L CA -1.179 53.749 54.840 0.147 0.000 0.806 114 L CB 1.890 44.078 42.059 0.216 0.000 1.244 114 L HN 0.332 8.598 8.230 0.060 0.000 0.447 115 I N -6.173 114.567 120.570 0.283 0.000 2.802 115 I HA 0.909 nan 4.170 nan 0.000 0.298 115 I C -2.302 174.109 176.117 0.490 0.000 1.176 115 I CA -1.618 59.900 61.300 0.363 0.000 1.025 115 I CB 3.703 41.909 38.000 0.344 0.000 1.243 115 I HN 0.341 8.736 8.210 0.309 0.000 0.424 116 A N 0.882 123.973 122.820 0.452 0.000 2.530 116 A HA 1.011 nan 4.320 nan 0.000 0.288 116 A C -2.089 175.738 177.584 0.405 0.000 1.172 116 A CA -1.822 50.404 52.037 0.314 0.000 0.733 116 A CB 3.613 22.778 19.000 0.276 0.000 1.320 116 A HN 0.494 8.891 8.150 0.411 0.000 0.419 117 G N -3.774 105.162 108.800 0.227 0.000 2.601 117 G HA2 0.612 nan 3.960 nan 0.000 0.291 117 G HA3 0.612 nan 3.960 nan 0.000 0.291 117 G C -2.721 172.169 174.900 -0.017 0.000 1.456 117 G CA 0.237 45.532 45.100 0.325 0.000 0.804 117 G HN -0.326 7.964 8.290 0.001 0.000 0.499 118 G N -2.547 106.258 108.800 0.007 0.000 2.703 118 G HA2 0.629 nan 3.960 nan 0.000 0.294 118 G HA3 0.629 nan 3.960 nan 0.000 0.294 118 G C -3.547 171.462 174.900 0.182 0.000 1.451 118 G CA 0.209 45.180 45.100 -0.216 0.000 0.869 118 G HN -0.207 8.192 8.290 0.181 0.000 0.516 119 Y N 3.350 123.650 120.300 -0.001 0.000 2.376 119 Y HA 0.693 nan 4.550 nan 0.000 0.340 119 Y C -1.148 174.828 175.900 0.127 0.000 0.965 119 Y CA -3.265 54.933 58.100 0.163 0.000 1.078 119 Y CB 2.791 41.356 38.460 0.174 0.000 1.193 119 Y HN -0.014 8.254 8.280 -0.020 0.000 0.452 120 S N 6.680 122.289 115.700 -0.153 0.000 4.114 120 S HA -0.617 nan 4.470 nan 0.000 0.618 120 S C 0.903 175.500 174.600 -0.005 0.000 1.937 120 S CA 3.030 61.136 58.200 -0.157 0.000 4.228 120 S CB -0.513 62.351 63.200 -0.559 0.000 0.216 120 S HN 0.657 9.050 8.310 0.138 0.000 0.528 121 Q N 3.484 123.279 119.800 -0.009 0.000 2.135 121 Q HA -0.257 nan 4.340 nan 0.000 0.204 121 Q C 1.934 177.956 176.000 0.036 0.000 0.981 121 Q CA 2.762 58.597 55.803 0.054 0.000 0.856 121 Q CB -0.194 28.612 28.738 0.114 0.000 0.902 121 Q HN 0.618 8.859 8.270 -0.049 0.000 0.425 122 G N -2.745 106.076 108.800 0.035 0.000 2.448 122 G HA2 -0.277 nan 3.960 nan 0.000 0.219 122 G HA3 -0.277 nan 3.960 nan 0.000 0.219 122 G C 0.385 175.222 174.900 -0.105 0.000 1.127 122 G CA 1.480 46.529 45.100 -0.085 0.000 0.766 122 G HN 0.144 8.461 8.290 0.051 0.004 0.552 123 A N 1.803 124.623 122.820 0.001 0.000 1.929 123 A HA -0.120 nan 4.320 nan 0.000 0.216 123 A C 1.684 179.315 177.584 0.079 0.000 1.176 123 A CA 2.713 54.764 52.037 0.024 0.000 0.628 123 A CB -0.727 18.355 19.000 0.136 0.000 0.816 123 A HN -0.249 7.688 8.150 0.038 0.236 0.444 124 A N -0.672 122.230 122.820 0.137 0.000 1.898 124 A HA -0.217 nan 4.320 nan 0.000 0.216 124 A C 1.702 179.301 177.584 0.024 0.000 1.181 124 A CA 2.846 54.966 52.037 0.138 0.000 0.620 124 A CB -0.682 18.362 19.000 0.073 0.000 0.819 124 A HN -0.557 7.661 8.150 0.114 0.000 0.442 125 L N -0.969 120.212 121.223 -0.070 0.000 2.017 125 L HA -0.355 nan 4.340 nan 0.000 0.208 125 L C 1.612 178.409 176.870 -0.122 0.000 1.073 125 L CA 2.718 57.460 54.840 -0.163 0.000 0.745 125 L CB -0.811 41.013 42.059 -0.392 0.000 0.894 125 L HN 0.174 8.361 8.230 -0.071 0.000 0.432 126 A N -1.667 121.082 122.820 -0.119 0.000 1.877 126 A HA -0.391 nan 4.320 nan 0.000 0.216 126 A C 1.864 179.403 177.584 -0.074 0.000 1.186 126 A CA 3.228 55.216 52.037 -0.082 0.000 0.620 126 A CB -1.073 17.860 19.000 -0.111 0.000 0.822 126 A HN 0.122 8.084 8.150 -0.134 0.108 0.443 127 A N -2.155 120.625 122.820 -0.065 0.000 1.902 127 A HA -0.297 nan 4.320 nan 0.000 0.217 127 A C 1.938 179.511 177.584 -0.018 0.000 1.181 127 A CA 2.838 54.851 52.037 -0.040 0.000 0.623 127 A CB -0.651 18.413 19.000 0.107 0.000 0.818 127 A HN -0.006 8.117 8.150 -0.044 0.000 0.443 128 A N -1.791 121.028 122.820 -0.002 0.000 1.877 128 A HA -0.320 nan 4.320 nan 0.000 0.216 128 A C 2.217 179.788 177.584 -0.021 0.000 1.186 128 A CA 3.107 55.140 52.037 -0.008 0.000 0.620 128 A CB -0.698 18.295 19.000 -0.011 0.000 0.822 128 A HN 0.357 8.510 8.150 0.005 0.000 0.443 129 S N -0.512 115.178 115.700 -0.016 0.000 2.368 129 S HA -0.337 nan 4.470 nan 0.000 0.225 129 S C 2.142 176.712 174.600 -0.050 0.000 1.030 129 S CA 4.419 62.629 58.200 0.017 0.000 0.999 129 S CB -0.151 63.126 63.200 0.128 0.000 0.844 129 S HN -0.146 8.150 8.310 -0.022 0.000 0.459 130 I N 1.476 121.974 120.570 -0.121 0.000 2.252 130 I HA -0.529 nan 4.170 nan 0.000 0.245 130 I C 1.101 177.122 176.117 -0.161 0.000 1.102 130 I CA 4.199 65.340 61.300 -0.265 0.000 1.385 130 I CB -0.136 37.626 38.000 -0.396 0.000 1.064 130 I HN -0.091 8.068 8.210 -0.085 0.000 0.414 131 E N 0.345 120.493 120.200 -0.087 0.000 2.077 131 E HA -0.420 nan 4.350 nan 0.000 0.193 131 E C 2.287 178.867 176.600 -0.034 0.000 0.989 131 E CA 3.469 59.847 56.400 -0.037 0.000 0.800 131 E CB -0.154 29.540 29.700 -0.010 0.000 0.746 131 E HN -0.170 8.143 8.360 -0.079 0.000 0.452 132 D N -1.717 118.661 120.400 -0.037 0.000 2.323 132 D HA -0.105 nan 4.640 nan 0.000 0.209 132 D C 0.803 177.083 176.300 -0.034 0.000 0.973 132 D CA 1.404 55.389 54.000 -0.025 0.000 0.874 132 D CB 0.186 40.978 40.800 -0.013 0.000 0.930 132 D HN -0.579 7.686 8.370 -0.040 0.081 0.521 133 L N 0.834 122.016 121.223 -0.068 0.000 2.483 133 L HA -0.052 nan 4.340 nan 0.000 0.276 133 L C -0.922 175.911 176.870 -0.062 0.000 1.213 133 L CA 0.235 55.023 54.840 -0.087 0.000 0.843 133 L CB 1.165 43.099 42.059 -0.208 0.000 1.107 133 L HN -0.665 7.354 8.230 -0.091 0.157 0.487 134 D N 3.349 123.722 120.400 -0.045 0.000 2.455 134 D HA -0.095 nan 4.640 nan 0.000 0.241 134 D C 1.017 177.295 176.300 -0.037 0.000 1.138 134 D CA 0.774 54.757 54.000 -0.029 0.000 0.877 134 D CB 1.200 41.990 40.800 -0.016 0.000 1.187 134 D HN -0.028 8.318 8.370 -0.040 0.000 0.451 135 S N 6.237 121.923 115.700 -0.022 0.000 2.402 135 S HA -0.328 nan 4.470 nan 0.000 0.233 135 S C 1.415 176.005 174.600 -0.016 0.000 1.030 135 S CA 3.250 61.440 58.200 -0.016 0.000 1.003 135 S CB -0.074 63.121 63.200 -0.008 0.000 0.813 135 S HN 0.408 8.709 8.310 -0.016 0.000 0.477 136 A N 0.966 123.777 122.820 -0.015 0.000 1.898 136 A HA -0.192 nan 4.320 nan 0.000 0.216 136 A C 1.983 179.558 177.584 -0.015 0.000 1.181 136 A CA 2.590 54.621 52.037 -0.011 0.000 0.620 136 A CB -0.692 18.304 19.000 -0.006 0.000 0.819 136 A HN -0.279 8.053 8.150 -0.013 -0.190 0.442 137 I N -2.358 118.195 120.570 -0.028 0.000 2.406 137 I HA -0.418 nan 4.170 nan 0.000 0.249 137 I C 2.308 178.373 176.117 -0.087 0.000 1.122 137 I CA 2.692 63.967 61.300 -0.042 0.000 1.431 137 I CB -0.154 37.821 38.000 -0.042 0.000 1.087 137 I HN -0.653 7.671 8.210 -0.030 -0.132 0.424 138 R N 0.346 120.783 120.500 -0.105 0.000 2.096 138 R HA -0.372 nan 4.340 nan 0.000 0.235 138 R C 2.155 178.469 176.300 0.022 0.000 1.127 138 R CA 3.648 59.687 56.100 -0.102 0.000 0.968 138 R CB -0.275 29.985 30.300 -0.067 0.000 0.861 138 R HN 0.079 8.298 8.270 -0.086 0.000 0.440 139 D N -1.149 119.260 120.400 0.015 0.000 2.263 139 D HA -0.170 nan 4.640 nan 0.000 0.208 139 D C 1.652 177.969 176.300 0.029 0.000 0.971 139 D CA 2.972 56.986 54.000 0.024 0.000 0.867 139 D CB -0.191 40.609 40.800 0.000 0.000 0.929 139 D HN 0.060 8.421 8.370 -0.005 0.006 0.492 140 K N -1.649 118.762 120.400 0.019 0.000 2.365 140 K HA -0.145 nan 4.320 nan 0.000 0.199 140 K C 0.152 176.787 176.600 0.058 0.000 1.045 140 K CA 1.088 57.391 56.287 0.027 0.000 0.962 140 K CB 0.265 32.779 32.500 0.023 0.000 0.759 140 K HN -0.546 7.548 8.250 0.001 0.157 0.469 141 I N 0.605 121.226 120.570 0.085 0.000 2.311 141 I HA -0.126 nan 4.170 nan 0.000 0.297 141 I C 0.180 176.424 176.117 0.211 0.000 1.131 141 I CA -0.165 61.224 61.300 0.148 0.000 1.289 141 I CB -1.140 36.910 38.000 0.084 0.000 1.446 141 I HN -0.404 7.683 8.210 0.070 0.165 0.524 142 A N 8.993 131.893 122.820 0.133 0.000 2.067 142 A HA -0.087 nan 4.320 nan 0.000 0.219 142 A C -0.640 177.002 177.584 0.097 0.000 1.158 142 A CA 1.737 53.819 52.037 0.075 0.000 0.661 142 A CB 0.237 19.246 19.000 0.015 0.000 0.801 142 A HN 0.509 8.727 8.150 0.113 0.000 0.452 143 G N -6.032 102.894 108.800 0.211 0.000 2.702 143 G HA2 0.108 nan 3.960 nan 0.000 0.296 143 G HA3 0.108 nan 3.960 nan 0.000 0.296 143 G C -2.747 172.397 174.900 0.407 0.000 1.463 143 G CA -0.155 45.124 45.100 0.297 0.000 0.890 143 G HN -0.849 7.555 8.290 0.233 0.026 0.534 144 T N 2.942 117.786 114.554 0.484 0.000 2.921 144 T HA 0.754 nan 4.350 nan 0.000 0.297 144 T C -1.508 173.317 174.700 0.208 0.000 1.013 144 T CA -0.375 61.899 62.100 0.290 0.000 0.990 144 T CB 2.741 71.649 68.868 0.066 0.000 1.023 144 T HN 0.350 8.959 8.240 0.616 0.000 0.447 145 V N 0.961 120.970 119.914 0.159 0.000 2.513 145 V HA 1.099 nan 4.120 nan 0.000 0.299 145 V C -2.044 173.933 176.094 -0.194 0.000 1.035 145 V CA -2.744 59.529 62.300 -0.045 0.000 0.889 145 V CB 1.244 33.089 31.823 0.037 0.000 0.988 145 V HN 0.351 8.695 8.190 0.256 0.000 0.440 146 L N 3.195 124.207 121.223 -0.353 0.000 2.376 146 L HA 0.765 nan 4.340 nan 0.000 0.275 146 L C -1.277 175.417 176.870 -0.293 0.000 0.987 146 L CA -1.124 53.533 54.840 -0.305 0.000 0.828 146 L CB 2.707 44.486 42.059 -0.465 0.000 1.249 146 L HN 0.398 8.405 8.230 -0.370 0.000 0.409 147 F N 1.062 121.045 119.950 0.055 0.000 2.436 147 F HA 0.523 nan 4.527 nan 0.000 0.340 147 F C 0.629 176.345 175.800 -0.140 0.000 1.113 147 F CA -1.458 56.419 58.000 -0.205 0.000 1.022 147 F CB 1.100 39.890 39.000 -0.350 0.000 1.128 147 F HN 0.658 9.097 8.300 0.233 0.000 0.466 148 G N 3.451 112.184 108.800 -0.112 0.000 2.366 148 G HA2 -0.547 nan 3.960 nan 0.000 0.299 148 G HA3 -0.547 nan 3.960 nan 0.000 0.299 148 G C -0.949 174.163 174.900 0.353 0.000 1.020 148 G CA 0.661 45.953 45.100 0.319 0.000 1.026 148 G HN 0.612 8.686 8.290 -0.360 0.000 0.512 149 Y N 1.391 121.763 120.300 0.120 0.000 2.784 149 Y HA -0.193 nan 4.550 nan 0.000 0.355 149 Y C 0.429 176.369 175.900 0.066 0.000 1.198 149 Y CA -2.236 55.906 58.100 0.069 0.000 1.588 149 Y CB -0.310 38.166 38.460 0.028 0.000 1.220 149 Y HN -0.554 7.933 8.280 0.345 0.000 0.517 150 T N 4.132 118.747 114.554 0.103 0.000 2.929 150 T HA -0.245 nan 4.350 nan 0.000 0.271 150 T C 0.095 174.657 174.700 -0.229 0.000 1.085 150 T CA 2.000 64.070 62.100 -0.050 0.000 1.125 150 T CB -0.454 68.409 68.868 -0.008 0.000 0.874 150 T HN 0.025 8.399 8.240 0.223 0.000 0.494 151 K N -2.327 117.748 120.400 -0.542 0.000 2.498 151 K HA 0.270 nan 4.320 nan 0.000 0.207 151 K C -0.004 176.064 176.600 -0.886 0.000 1.033 151 K CA -1.286 54.643 56.287 -0.597 0.000 1.138 151 K CB -0.861 31.388 32.500 -0.418 0.000 0.860 151 K HN -0.304 7.496 8.250 -0.685 0.039 0.490 152 N N 2.065 120.238 118.700 -0.877 0.000 2.043 152 N HA -0.322 nan 4.740 nan 0.000 0.193 152 N C 1.149 176.536 175.510 -0.205 0.000 1.037 152 N CA 3.767 56.528 53.050 -0.482 0.000 0.851 152 N CB -0.273 38.146 38.487 -0.114 0.000 1.027 152 N HN -0.268 7.635 8.380 -0.665 0.078 0.422 153 L N -1.250 119.880 121.223 -0.154 0.000 2.027 153 L HA -0.304 nan 4.340 nan 0.000 0.206 153 L C 1.461 178.280 176.870 -0.084 0.000 1.074 153 L CA 3.615 58.406 54.840 -0.083 0.000 0.745 153 L CB -0.403 41.620 42.059 -0.060 0.000 0.898 153 L HN 0.160 8.288 8.230 -0.169 0.000 0.433 154 Q N -1.935 117.796 119.800 -0.115 0.000 2.135 154 Q HA -0.363 nan 4.340 nan 0.000 0.204 154 Q C 1.509 177.467 176.000 -0.070 0.000 0.981 154 Q CA 3.097 58.848 55.803 -0.087 0.000 0.856 154 Q CB -0.434 28.246 28.738 -0.096 0.000 0.902 154 Q HN 0.198 8.378 8.270 -0.149 0.000 0.425 155 N N -3.890 114.752 118.700 -0.096 0.000 2.270 155 N HA 0.123 nan 4.740 nan 0.000 0.198 155 N C -1.414 174.107 175.510 0.018 0.000 1.117 155 N CA -0.396 52.642 53.050 -0.020 0.000 0.845 155 N CB 0.454 38.959 38.487 0.031 0.000 0.980 155 N HN -0.078 8.179 8.380 -0.179 0.015 0.486 156 R N -3.529 116.967 120.500 -0.007 0.000 3.422 156 R HA -0.395 nan 4.340 nan 0.000 0.267 156 R C 0.313 176.642 176.300 0.049 0.000 1.074 156 R CA 0.391 56.500 56.100 0.014 0.000 0.718 156 R CB -3.080 27.229 30.300 0.015 0.000 1.157 156 R HN -0.073 7.978 8.270 -0.040 0.195 0.440 157 G N -5.179 103.673 108.800 0.086 0.000 2.168 157 G HA2 -0.420 nan 3.960 nan 0.000 0.257 157 G HA3 -0.420 nan 3.960 nan 0.000 0.257 157 G C -0.643 174.367 174.900 0.182 0.000 0.997 157 G CA 0.388 45.584 45.100 0.161 0.000 0.708 157 G HN 0.446 8.645 8.290 0.042 0.116 0.520 158 R N -2.026 118.597 120.500 0.206 0.000 2.919 158 R HA 0.528 nan 4.340 nan 0.000 0.260 158 R C -1.949 174.477 176.300 0.211 0.000 1.067 158 R CA -2.512 53.682 56.100 0.157 0.000 1.003 158 R CB 2.971 33.331 30.300 0.100 0.000 1.192 158 R HN -0.638 7.599 8.270 0.198 0.151 0.488 159 I N 1.714 122.374 120.570 0.151 0.000 2.355 159 I HA 0.348 nan 4.170 nan 0.000 0.288 159 I C -2.215 173.979 176.117 0.127 0.000 0.999 159 I CA -3.485 57.888 61.300 0.122 0.000 1.163 159 I CB 1.734 39.755 38.000 0.034 0.000 1.316 159 I HN 0.502 8.804 8.210 0.153 0.000 0.454 160 P HA -0.140 nan 4.420 nan 0.000 0.264 160 P C -1.537 175.810 177.300 0.079 0.000 1.183 160 P CA 1.004 64.147 63.100 0.073 0.000 0.763 160 P CB 0.202 31.931 31.700 0.049 0.000 0.807 161 N N -3.720 115.025 118.700 0.074 0.000 2.800 161 N HA -0.450 nan 4.740 nan 0.000 0.250 161 N C -2.122 173.473 175.510 0.141 0.000 1.078 161 N CA 1.311 54.406 53.050 0.074 0.000 0.804 161 N CB -1.483 37.032 38.487 0.047 0.000 1.135 161 N HN 0.255 8.671 8.380 0.060 0.000 0.565 162 Y N 0.227 120.516 120.300 -0.018 0.000 2.406 162 Y HA 0.311 nan 4.550 nan 0.000 0.340 162 Y C -2.572 173.322 175.900 -0.009 0.000 0.975 162 Y CA -2.747 55.340 58.100 -0.022 0.000 1.056 162 Y CB 2.871 41.312 38.460 -0.031 0.000 1.210 162 Y HN -0.646 7.697 8.280 0.185 0.048 0.448 163 P HA -0.043 nan 4.420 nan 0.000 0.266 163 P C -0.381 176.800 177.300 -0.198 0.000 1.195 163 P CA 0.160 63.105 63.100 -0.258 0.000 0.768 163 P CB 0.943 32.465 31.700 -0.297 0.000 0.838 164 A N 4.379 127.152 122.820 -0.079 0.000 1.933 164 A HA -0.250 nan 4.320 nan 0.000 0.218 164 A C 2.159 179.731 177.584 -0.020 0.000 1.175 164 A CA 3.005 55.024 52.037 -0.030 0.000 0.628 164 A CB -0.761 18.229 19.000 -0.017 0.000 0.814 164 A HN 0.452 8.564 8.150 -0.065 0.000 0.444 165 D N -4.722 115.658 120.400 -0.033 0.000 2.310 165 D HA -0.242 nan 4.640 nan 0.000 0.212 165 D C 0.794 177.151 176.300 0.094 0.000 0.965 165 D CA 2.113 56.125 54.000 0.019 0.000 0.879 165 D CB -0.837 39.957 40.800 -0.011 0.000 0.921 165 D HN 0.332 8.666 8.370 -0.061 0.000 0.510 166 R N -3.329 117.178 120.500 0.012 0.000 2.334 166 R HA 0.255 nan 4.340 nan 0.000 0.216 166 R C -0.852 175.683 176.300 0.392 0.000 0.905 166 R CA -0.311 55.855 56.100 0.110 0.000 1.064 166 R CB 1.038 31.188 30.300 -0.250 0.000 1.046 166 R HN -0.728 7.321 8.270 -0.118 0.150 0.508 167 T N 1.023 115.723 114.554 0.242 0.000 2.823 167 T HA 0.525 nan 4.350 nan 0.000 0.279 167 T C -1.316 173.243 174.700 -0.235 0.000 0.998 167 T CA -0.371 61.801 62.100 0.120 0.000 0.994 167 T CB 1.034 69.953 68.868 0.086 0.000 0.960 167 T HN -0.487 7.649 8.240 0.135 0.184 0.448 168 K N 7.213 127.303 120.400 -0.518 0.000 2.545 168 K HA 0.395 nan 4.320 nan 0.000 0.252 168 K C -2.213 173.969 176.600 -0.698 0.000 0.948 168 K CA -0.907 54.856 56.287 -0.874 0.000 0.827 168 K CB 3.239 34.778 32.500 -1.602 0.000 1.128 168 K HN 0.457 8.506 8.250 -0.335 0.000 0.429 169 V N 5.503 125.057 119.914 -0.600 0.000 2.435 169 V HA 0.585 nan 4.120 nan 0.000 0.290 169 V C -0.481 175.304 176.094 -0.516 0.000 1.030 169 V CA -0.965 61.085 62.300 -0.416 0.000 0.881 169 V CB 0.869 32.604 31.823 -0.147 0.000 0.983 169 V HN 0.292 8.152 8.190 -0.551 0.000 0.445 170 F N 7.092 126.949 119.950 -0.155 0.000 2.325 170 F HA 0.303 nan 4.527 nan 0.000 0.369 170 F C -1.679 174.213 175.800 0.152 0.000 1.095 170 F CA -1.625 56.380 58.000 0.010 0.000 1.082 170 F CB 1.265 40.270 39.000 0.009 0.000 1.289 170 F HN 0.999 9.248 8.300 -0.084 0.000 0.462 171 c N 5.543 124.363 118.600 0.367 0.000 2.344 171 c HA 0.366 nan 4.570 nan 0.000 0.326 171 c C -0.983 173.337 174.090 0.385 0.000 1.201 171 c CA -1.603 54.970 56.329 0.407 0.000 1.410 171 c CB 0.867 43.525 42.510 0.246 0.000 2.070 171 c HN 0.569 8.948 8.230 0.248 0.000 0.445 172 N N 6.738 125.708 118.700 0.451 0.000 2.482 172 N HA 0.053 nan 4.740 nan 0.000 0.260 172 N C 0.293 175.896 175.510 0.155 0.000 1.236 172 N CA -0.027 53.152 53.050 0.215 0.000 0.938 172 N CB 1.291 39.791 38.487 0.023 0.000 1.128 172 N HN 0.393 9.193 8.380 0.700 0.000 0.448 173 T N 0.891 115.505 114.554 0.100 0.000 2.888 173 T HA -0.078 nan 4.350 nan 0.000 0.301 173 T C 0.963 175.703 174.700 0.066 0.000 1.001 173 T CA 2.288 64.433 62.100 0.076 0.000 1.147 173 T CB 0.075 68.976 68.868 0.055 0.000 0.931 173 T HN 0.321 8.614 8.240 0.089 0.000 0.541 174 G N 7.199 116.038 108.800 0.066 0.000 2.175 174 G HA2 -0.346 nan 3.960 nan 0.000 0.244 174 G HA3 -0.346 nan 3.960 nan 0.000 0.244 174 G C -1.147 173.801 174.900 0.079 0.000 0.982 174 G CA -0.251 44.883 45.100 0.058 0.000 0.641 174 G HN 0.365 8.695 8.290 0.067 0.000 0.527 175 D N 1.869 122.343 120.400 0.122 0.000 2.422 175 D HA 0.168 nan 4.640 nan 0.000 0.227 175 D C 1.057 177.434 176.300 0.128 0.000 1.190 175 D CA -1.636 52.472 54.000 0.181 0.000 0.905 175 D CB -0.439 40.564 40.800 0.338 0.000 1.034 175 D HN -0.384 7.904 8.370 0.130 0.160 0.507 176 L N 5.060 126.322 121.223 0.066 0.000 2.189 176 L HA -0.386 nan 4.340 nan 0.000 0.214 176 L C 1.452 178.324 176.870 0.004 0.000 1.097 176 L CA 2.447 57.301 54.840 0.024 0.000 0.764 176 L CB -0.530 41.528 42.059 -0.002 0.000 0.900 176 L HN -0.126 8.141 8.230 0.061 0.000 0.436 177 V N -5.391 114.515 119.914 -0.013 0.000 2.759 177 V HA -0.229 nan 4.120 nan 0.000 0.256 177 V C 1.769 177.871 176.094 0.013 0.000 1.080 177 V CA 2.751 65.030 62.300 -0.035 0.000 1.101 177 V CB -1.329 30.436 31.823 -0.097 0.000 0.698 177 V HN -0.429 7.921 8.190 -0.017 -0.171 0.477 178 c N -0.497 118.148 118.600 0.076 0.000 2.481 178 c HA -0.019 nan 4.570 nan 0.000 0.275 178 c C 1.148 175.250 174.090 0.021 0.000 1.419 178 c CA 2.099 58.471 56.329 0.071 0.000 1.773 178 c CB -1.345 41.255 42.510 0.150 0.000 1.862 178 c HN 0.016 8.179 8.230 0.113 0.134 0.530 179 T N -4.276 110.288 114.554 0.016 0.000 3.248 179 T HA 0.282 nan 4.350 nan 0.000 0.271 179 T C 0.730 175.420 174.700 -0.017 0.000 1.005 179 T CA -0.988 61.113 62.100 0.001 0.000 0.902 179 T CB -0.824 68.053 68.868 0.015 0.000 1.102 179 T HN -0.382 7.702 8.240 0.022 0.170 0.548 180 G N 0.563 109.342 108.800 -0.035 0.000 2.175 180 G HA2 -0.359 nan 3.960 nan 0.000 0.244 180 G HA3 -0.359 nan 3.960 nan 0.000 0.244 180 G C -0.816 174.061 174.900 -0.037 0.000 0.982 180 G CA -0.103 44.972 45.100 -0.042 0.000 0.641 180 G HN -0.304 7.899 8.290 -0.043 0.062 0.527 181 S N 0.461 116.141 115.700 -0.034 0.000 2.690 181 S HA 0.307 nan 4.470 nan 0.000 0.291 181 S C 0.506 175.075 174.600 -0.052 0.000 1.138 181 S CA -0.949 57.230 58.200 -0.035 0.000 1.013 181 S CB 1.245 64.430 63.200 -0.026 0.000 1.053 181 S HN -0.275 8.018 8.310 -0.029 0.000 0.539 182 G N 2.559 111.328 108.800 -0.051 0.000 3.277 182 G HA2 0.220 nan 3.960 nan 0.000 0.243 182 G HA3 0.220 nan 3.960 nan 0.000 0.243 182 G C -1.019 173.838 174.900 -0.073 0.000 1.107 182 G CA -0.233 44.828 45.100 -0.064 0.000 0.771 182 G HN 0.208 8.474 8.290 -0.040 0.000 0.544 183 I N 2.376 122.908 120.570 -0.063 0.000 2.474 183 I HA -0.055 nan 4.170 nan 0.000 0.287 183 I C -0.119 175.946 176.117 -0.087 0.000 1.048 183 I CA -0.378 60.889 61.300 -0.054 0.000 1.383 183 I CB 0.397 38.380 38.000 -0.029 0.000 1.412 183 I HN -0.432 7.675 8.210 -0.054 0.070 0.531 184 V N 6.838 126.712 119.914 -0.067 0.000 2.348 184 V HA 0.079 nan 4.120 nan 0.000 0.270 184 V C -1.022 175.084 176.094 0.020 0.000 1.037 184 V CA -0.163 62.102 62.300 -0.059 0.000 0.872 184 V CB -0.003 31.821 31.823 0.001 0.000 1.002 184 V HN 0.241 8.407 8.190 -0.040 0.000 0.464 185 A N 7.719 130.570 122.820 0.051 0.000 2.309 185 A HA 0.411 nan 4.320 nan 0.000 0.317 185 A C -0.142 177.505 177.584 0.105 0.000 1.134 185 A CA -1.200 50.877 52.037 0.066 0.000 0.866 185 A CB 1.944 20.975 19.000 0.051 0.000 1.329 185 A HN 0.055 8.236 8.150 0.053 0.000 0.477 186 A N -0.886 121.975 122.820 0.068 0.000 1.892 186 A HA -0.164 nan 4.320 nan 0.000 0.218 186 A C -0.526 177.084 177.584 0.042 0.000 1.188 186 A CA 4.079 56.148 52.037 0.054 0.000 0.631 186 A CB -2.389 16.626 19.000 0.025 0.000 0.822 186 A HN 0.699 8.879 8.150 0.050 0.000 0.447 187 P HA -0.193 nan 4.420 nan 0.000 0.221 187 P C 1.281 178.548 177.300 -0.055 0.000 1.145 187 P CA 2.422 65.502 63.100 -0.033 0.000 0.795 187 P CB -0.336 31.369 31.700 0.008 0.000 0.775 188 H N -0.546 118.550 119.070 0.043 0.000 2.495 188 H HA -0.134 nan 4.556 nan 0.000 0.287 188 H C 0.534 176.036 175.328 0.290 0.000 1.033 188 H CA 3.007 59.204 56.048 0.249 0.000 1.307 188 H CB 0.185 30.092 29.762 0.242 0.000 1.401 188 H HN -0.319 7.952 8.280 0.241 0.154 0.555 189 L N -3.854 117.431 121.223 0.105 0.000 2.700 189 L HA 0.207 nan 4.340 nan 0.000 0.234 189 L C -0.471 176.341 176.870 -0.095 0.000 1.156 189 L CA -1.112 53.756 54.840 0.047 0.000 0.946 189 L CB -0.616 41.493 42.059 0.083 0.000 1.216 189 L HN -0.300 7.826 8.230 0.101 0.165 0.493 190 A N -1.162 121.505 122.820 -0.255 0.000 2.965 190 A HA 0.291 nan 4.320 nan 0.000 0.304 190 A C -0.266 177.070 177.584 -0.413 0.000 1.214 190 A CA 0.058 51.922 52.037 -0.288 0.000 0.977 190 A CB -0.204 18.654 19.000 -0.237 0.000 1.127 190 A HN -0.819 6.941 8.150 -0.348 0.182 0.572 191 Y N -2.799 117.400 120.300 -0.169 0.000 2.458 191 Y HA 0.021 nan 4.550 nan 0.000 0.256 191 Y C 1.275 176.975 175.900 -0.334 0.000 1.159 191 Y CA -0.391 57.569 58.100 -0.233 0.000 1.261 191 Y CB 0.038 38.297 38.460 -0.334 0.000 1.119 191 Y HN -0.144 7.956 8.280 -0.199 0.061 0.524 192 G N 1.181 109.873 108.800 -0.179 0.000 2.529 192 G HA2 -0.354 nan 3.960 nan 0.000 0.219 192 G HA3 -0.354 nan 3.960 nan 0.000 0.219 192 G C -1.291 173.518 174.900 -0.151 0.000 1.177 192 G CA 2.651 47.639 45.100 -0.187 0.000 0.773 192 G HN 0.625 8.756 8.290 -0.172 0.056 0.573 193 P HA -0.179 nan 4.420 nan 0.000 0.216 193 P C 1.231 178.484 177.300 -0.078 0.000 1.150 193 P CA 2.723 65.780 63.100 -0.071 0.000 0.837 193 P CB -0.265 31.410 31.700 -0.042 0.000 0.786 194 D N -2.084 118.257 120.400 -0.099 0.000 2.117 194 D HA -0.248 nan 4.640 nan 0.000 0.197 194 D C 1.831 178.017 176.300 -0.191 0.000 0.987 194 D CA 3.184 57.061 54.000 -0.205 0.000 0.829 194 D CB -0.704 39.897 40.800 -0.333 0.000 0.961 194 D HN -0.654 7.659 8.370 -0.073 0.013 0.460 195 A N -1.405 121.287 122.820 -0.212 0.000 2.067 195 A HA -0.180 nan 4.320 nan 0.000 0.219 195 A C 1.018 178.534 177.584 -0.114 0.000 1.158 195 A CA 2.252 54.171 52.037 -0.197 0.000 0.661 195 A CB -0.453 18.284 19.000 -0.438 0.000 0.801 195 A HN -0.267 7.722 8.150 -0.269 0.000 0.452 196 R N -4.213 116.222 120.500 -0.108 0.000 2.173 196 R HA -0.041 nan 4.340 nan 0.000 0.208 196 R C 0.620 176.894 176.300 -0.043 0.000 1.035 196 R CA 1.936 57.991 56.100 -0.075 0.000 1.004 196 R CB 0.722 30.979 30.300 -0.071 0.000 0.917 196 R HN -0.499 7.559 8.270 -0.124 0.137 0.462 197 G N -2.780 106.004 108.800 -0.028 0.000 2.446 197 G HA2 0.562 nan 3.960 nan 0.000 0.200 197 G HA3 0.562 nan 3.960 nan 0.000 0.200 197 G C -1.999 172.934 174.900 0.055 0.000 1.707 197 G CA 0.553 45.658 45.100 0.008 0.000 0.697 197 G HN -0.457 7.707 8.290 -0.047 0.098 0.675 198 P HA -0.162 nan 4.420 nan 0.000 0.218 198 P C 1.091 178.585 177.300 0.324 0.000 1.148 198 P CA 2.355 65.590 63.100 0.225 0.000 0.822 198 P CB -0.249 31.655 31.700 0.340 0.000 0.784 199 A N -1.278 121.642 122.820 0.166 0.000 1.832 199 A HA -0.096 nan 4.320 nan 0.000 0.214 199 A C -0.922 176.811 177.584 0.248 0.000 1.200 199 A CA 4.771 56.963 52.037 0.259 0.000 0.610 199 A CB -2.669 16.450 19.000 0.197 0.000 0.842 199 A HN 0.342 8.479 8.150 -0.022 0.000 0.444 200 P HA -0.230 nan 4.420 nan 0.000 0.220 200 P C 1.598 178.944 177.300 0.077 0.000 1.148 200 P CA 2.596 65.726 63.100 0.050 0.000 0.803 200 P CB -0.625 31.058 31.700 -0.028 0.000 0.782 201 E N -0.545 119.721 120.200 0.110 0.000 2.077 201 E HA -0.346 nan 4.350 nan 0.000 0.193 201 E C 2.017 178.706 176.600 0.148 0.000 0.989 201 E CA 3.166 59.626 56.400 0.101 0.000 0.800 201 E CB -0.206 29.562 29.700 0.115 0.000 0.746 201 E HN -0.254 8.162 8.360 0.118 0.015 0.452 202 F N 0.843 120.848 119.950 0.091 0.000 2.102 202 F HA -0.335 nan 4.527 nan 0.000 0.298 202 F C 1.467 177.317 175.800 0.084 0.000 1.105 202 F CA 3.432 61.486 58.000 0.089 0.000 1.239 202 F CB 0.244 39.315 39.000 0.119 0.000 0.991 202 F HN -0.196 8.344 8.300 0.399 0.000 0.474 203 L N -1.299 120.008 121.223 0.139 0.000 2.042 203 L HA -0.501 nan 4.340 nan 0.000 0.210 203 L C 2.260 179.142 176.870 0.020 0.000 1.076 203 L CA 3.507 58.374 54.840 0.045 0.000 0.749 203 L CB -0.356 41.770 42.059 0.111 0.000 0.893 203 L HN -0.260 8.164 8.230 0.323 0.000 0.432 204 I N -1.630 118.972 120.570 0.053 0.000 2.179 204 I HA -0.621 nan 4.170 nan 0.000 0.242 204 I C 1.700 177.836 176.117 0.032 0.000 1.088 204 I CA 4.514 65.868 61.300 0.090 0.000 1.357 204 I CB -0.341 37.615 38.000 -0.074 0.000 1.051 204 I HN 0.220 8.458 8.210 0.046 0.000 0.409 205 E N 0.323 120.492 120.200 -0.052 0.000 2.058 205 E HA -0.438 nan 4.350 nan 0.000 0.194 205 E C 2.550 179.071 176.600 -0.132 0.000 0.997 205 E CA 3.570 59.920 56.400 -0.084 0.000 0.801 205 E CB -0.188 29.454 29.700 -0.097 0.000 0.746 205 E HN -0.369 7.962 8.360 -0.049 0.000 0.450 206 K N -1.897 118.348 120.400 -0.258 0.000 2.097 206 K HA -0.212 nan 4.320 nan 0.000 0.205 206 K C 2.784 179.323 176.600 -0.101 0.000 1.050 206 K CA 2.179 58.316 56.287 -0.251 0.000 0.938 206 K CB -0.394 31.853 32.500 -0.422 0.000 0.718 206 K HN -0.217 7.817 8.250 -0.360 0.000 0.442 207 V N 0.142 120.036 119.914 -0.032 0.000 2.358 207 V HA -0.375 nan 4.120 nan 0.000 0.246 207 V C 2.027 178.137 176.094 0.026 0.000 1.047 207 V CA 4.372 66.677 62.300 0.010 0.000 1.035 207 V CB -0.613 31.248 31.823 0.064 0.000 0.658 207 V HN -0.076 8.101 8.190 -0.021 0.000 0.452 208 R N -1.438 119.098 120.500 0.060 0.000 2.148 208 R HA -0.294 nan 4.340 nan 0.000 0.227 208 R C 2.426 178.728 176.300 0.004 0.000 1.103 208 R CA 3.248 59.377 56.100 0.048 0.000 0.983 208 R CB -0.377 29.953 30.300 0.051 0.000 0.874 208 R HN 0.341 8.655 8.270 0.073 0.000 0.451 209 A N -0.560 122.246 122.820 -0.022 0.000 1.933 209 A HA -0.172 nan 4.320 nan 0.000 0.218 209 A C 1.242 178.809 177.584 -0.028 0.000 1.175 209 A CA 2.898 54.915 52.037 -0.033 0.000 0.628 209 A CB -0.373 18.593 19.000 -0.057 0.000 0.814 209 A HN -0.003 8.015 8.150 -0.034 0.111 0.444 210 V N -6.222 113.675 119.914 -0.028 0.000 2.949 210 V HA 0.048 nan 4.120 nan 0.000 0.245 210 V C 1.505 177.586 176.094 -0.021 0.000 1.086 210 V CA 1.351 63.635 62.300 -0.026 0.000 1.097 210 V CB 0.162 31.967 31.823 -0.030 0.000 0.762 210 V HN -0.592 7.472 8.190 -0.030 0.108 0.470 211 R N -1.048 119.442 120.500 -0.017 0.000 2.223 211 R HA 0.177 nan 4.340 nan 0.000 0.198 211 R C 0.653 176.951 176.300 -0.004 0.000 0.984 211 R CA 0.037 56.127 56.100 -0.016 0.000 1.018 211 R CB 0.812 31.096 30.300 -0.025 0.000 0.945 211 R HN 0.324 8.587 8.270 -0.013 0.000 0.479 212 G N 0.000 108.802 108.800 0.004 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 nan 3.960 nan 0.000 0.244 212 G CA 0.000 45.104 45.100 0.007 0.000 0.502 212 G HN 0.000 8.183 8.290 0.003 0.109 0.925