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 4gst_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.353 177.300 0.088 0.000 1.155 1 P CA 0.000 63.139 63.100 0.065 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 M N 0.064 119.739 119.600 0.124 0.000 2.241 2 M HA 0.382 4.820 4.480 -0.071 0.000 0.335 2 M C -0.226 176.165 176.300 0.152 0.000 1.122 2 M CA -0.166 55.217 55.300 0.138 0.000 1.164 2 M CB 0.064 32.755 32.600 0.151 0.000 1.459 2 M HN 0.143 nan 8.290 nan 0.000 0.461 3 I N 2.716 123.370 120.570 0.141 0.000 2.433 3 I HA 0.397 4.524 4.170 -0.071 0.000 0.292 3 I C -0.956 175.215 176.117 0.091 0.000 1.001 3 I CA -0.585 60.800 61.300 0.141 0.000 1.119 3 I CB 1.525 39.630 38.000 0.176 0.000 1.289 3 I HN 0.447 nan 8.210 nan 0.000 0.438 4 L N 6.111 127.352 121.223 0.031 0.000 2.298 4 L HA 0.868 5.166 4.340 -0.071 0.000 0.284 4 L C 0.102 176.794 176.870 -0.297 0.000 1.013 4 L CA 0.116 54.882 54.840 -0.124 0.000 0.824 4 L CB 1.074 43.098 42.059 -0.058 0.000 1.221 4 L HN 0.666 nan 8.230 nan 0.000 0.418 5 G N 3.522 111.836 108.800 -0.809 0.000 2.356 5 G HA2 0.540 4.457 3.960 -0.071 0.000 0.322 5 G HA3 0.540 4.457 3.960 -0.071 0.000 0.322 5 G C -1.886 172.744 174.900 -0.451 0.000 1.125 5 G CA -0.171 44.411 45.100 -0.864 0.000 0.885 5 G HN 0.602 nan 8.290 nan 0.000 0.467 6 Y N 0.225 120.320 120.300 -0.342 0.000 2.774 6 Y HA 0.397 4.906 4.550 -0.068 0.000 0.346 6 Y C -1.256 174.517 175.900 -0.212 0.000 1.222 6 Y CA -2.001 55.886 58.100 -0.354 0.000 1.088 6 Y CB 0.636 38.982 38.460 -0.191 0.000 1.354 6 Y HN 0.687 nan 8.280 nan 0.000 0.455 7 W N 3.215 124.020 121.300 -0.825 0.000 2.148 7 W HA 0.194 4.812 4.660 -0.069 0.000 0.347 7 W C 0.868 177.286 176.519 -0.167 0.000 1.288 7 W CA 0.268 57.315 57.345 -0.496 0.000 1.252 7 W CB 0.390 29.459 29.460 -0.651 0.000 1.156 7 W HN 0.608 nan 8.180 nan 0.000 0.580 8 N N 1.081 119.910 118.700 0.214 0.000 3.243 8 N HA 0.250 4.947 4.740 -0.071 0.000 0.310 8 N C -0.962 174.610 175.510 0.102 0.000 1.313 8 N CA -0.444 52.688 53.050 0.136 0.000 1.204 8 N CB -0.131 38.420 38.487 0.106 0.000 1.483 8 N HN 0.246 nan 8.380 nan 0.000 0.553 9 V N -3.340 116.664 119.914 0.150 0.000 3.188 9 V HA 0.399 4.477 4.120 -0.071 0.000 0.305 9 V C 1.054 177.247 176.094 0.165 0.000 1.232 9 V CA -1.233 61.121 62.300 0.089 0.000 1.043 9 V CB 1.897 33.736 31.823 0.027 0.000 1.068 9 V HN 0.239 nan 8.190 nan 0.000 0.439 10 R N 1.298 121.792 120.500 -0.009 0.000 2.070 10 R HA 0.205 4.503 4.340 -0.071 0.000 0.232 10 R C 1.477 177.797 176.300 0.032 0.000 1.138 10 R CA 2.240 58.305 56.100 -0.060 0.000 0.936 10 R CB -0.909 29.234 30.300 -0.262 0.000 0.839 10 R HN 1.870 nan 8.270 nan 0.000 0.429 11 G N 0.446 109.228 108.800 -0.031 0.000 2.634 11 G HA2 -0.361 3.556 3.960 -0.071 0.000 0.309 11 G HA3 -0.361 3.556 3.960 -0.071 0.000 0.309 11 G C 0.365 175.257 174.900 -0.015 0.000 1.265 11 G CA 0.738 45.878 45.100 0.067 0.000 0.998 11 G HN 0.499 nan 8.290 nan 0.000 0.551 12 L N -1.940 119.277 121.223 -0.009 0.000 2.653 12 L HA 0.588 4.885 4.340 -0.071 0.000 0.231 12 L C 1.761 178.512 176.870 -0.199 0.000 1.153 12 L CA 1.488 56.287 54.840 -0.069 0.000 0.933 12 L CB -0.065 42.003 42.059 0.015 0.000 1.175 12 L HN 0.344 nan 8.230 nan 0.000 0.473 13 T N -2.236 112.096 114.554 -0.370 0.000 3.069 13 T HA 0.064 4.372 4.350 -0.071 0.000 0.252 13 T C 1.349 176.003 174.700 -0.076 0.000 1.053 13 T CA 0.343 62.215 62.100 -0.380 0.000 0.964 13 T CB -0.327 68.042 68.868 -0.831 0.000 1.005 13 T HN 0.400 nan 8.240 nan 0.000 0.532 14 H N 2.698 121.723 119.070 -0.075 0.000 2.352 14 H HA -0.036 4.481 4.556 -0.065 0.000 0.299 14 H C -0.898 174.507 175.328 0.129 0.000 1.097 14 H CA 1.414 57.498 56.048 0.059 0.000 1.311 14 H CB -0.914 28.899 29.762 0.084 0.000 1.377 14 H HN 0.239 nan 8.280 nan 0.000 0.504 15 P HA -0.161 nan 4.420 nan 0.000 0.215 15 P C 1.554 178.867 177.300 0.021 0.000 1.157 15 P CA 1.729 64.902 63.100 0.122 0.000 0.874 15 P CB -0.064 31.715 31.700 0.131 0.000 0.790 16 I N -1.165 119.367 120.570 -0.064 0.000 2.202 16 I HA -0.198 3.930 4.170 -0.071 0.000 0.242 16 I C 2.604 178.595 176.117 -0.210 0.000 1.091 16 I CA 1.357 62.568 61.300 -0.148 0.000 1.368 16 I CB -0.482 37.423 38.000 -0.157 0.000 1.058 16 I HN -0.168 nan 8.210 nan 0.000 0.410 17 R N 0.846 121.255 120.500 -0.152 0.000 2.083 17 R HA -0.141 4.157 4.340 -0.071 0.000 0.237 17 R C 2.343 178.480 176.300 -0.272 0.000 1.137 17 R CA 1.367 57.363 56.100 -0.173 0.000 0.951 17 R CB -0.629 29.717 30.300 0.077 0.000 0.851 17 R HN 0.310 nan 8.270 nan 0.000 0.434 18 L N 0.681 121.822 121.223 -0.136 0.000 2.079 18 L HA -0.201 4.096 4.340 -0.071 0.000 0.210 18 L C 2.515 179.396 176.870 0.019 0.000 1.081 18 L CA 1.130 55.969 54.840 -0.001 0.000 0.752 18 L CB -0.423 41.835 42.059 0.331 0.000 0.896 18 L HN 0.258 nan 8.230 nan 0.000 0.433 19 L N -0.599 120.490 121.223 -0.224 0.000 2.179 19 L HA -0.139 4.159 4.340 -0.071 0.000 0.208 19 L C 2.464 179.132 176.870 -0.337 0.000 1.096 19 L CA 0.861 55.394 54.840 -0.512 0.000 0.779 19 L CB 0.035 41.660 42.059 -0.725 0.000 0.922 19 L HN 0.275 nan 8.230 nan 0.000 0.443 20 L N -0.470 120.523 121.223 -0.384 0.000 2.017 20 L HA -0.232 4.066 4.340 -0.071 0.000 0.208 20 L C 2.694 179.386 176.870 -0.297 0.000 1.073 20 L CA 1.245 55.806 54.840 -0.464 0.000 0.745 20 L CB -0.448 41.050 42.059 -0.935 0.000 0.894 20 L HN 0.282 nan 8.230 nan 0.000 0.432 21 E N -0.660 119.371 120.200 -0.280 0.000 2.047 21 E HA -0.256 4.051 4.350 -0.071 0.000 0.191 21 E C 1.969 178.517 176.600 -0.087 0.000 0.987 21 E CA 1.311 57.611 56.400 -0.167 0.000 0.799 21 E CB -0.411 29.024 29.700 -0.441 0.000 0.752 21 E HN 0.468 nan 8.360 nan 0.000 0.449 22 Y N 2.183 122.388 120.300 -0.158 0.000 2.114 22 Y HA -0.249 4.298 4.550 -0.005 0.000 0.282 22 Y C 2.401 178.201 175.900 -0.166 0.000 1.165 22 Y CA 2.530 60.572 58.100 -0.098 0.000 1.148 22 Y CB -0.419 38.098 38.460 0.095 0.000 0.972 22 Y HN 0.074 nan 8.280 nan 0.000 0.504 23 T N -2.655 111.720 114.554 -0.298 0.000 3.160 23 T HA 0.023 4.331 4.350 -0.071 0.000 0.257 23 T C 0.581 175.059 174.700 -0.369 0.000 1.147 23 T CA 0.692 62.492 62.100 -0.499 0.000 1.064 23 T CB -0.534 67.783 68.868 -0.918 0.000 0.949 23 T HN 0.453 nan 8.240 nan 0.000 0.526 24 D N 0.758 121.022 120.400 -0.228 0.000 2.723 24 D HA -0.151 4.446 4.640 -0.071 0.000 0.236 24 D C -0.667 175.601 176.300 -0.053 0.000 1.138 24 D CA 0.283 54.216 54.000 -0.112 0.000 0.676 24 D CB -1.626 39.107 40.800 -0.111 0.000 1.069 24 D HN 0.511 nan 8.370 nan 0.000 0.430 25 S N -0.105 115.574 115.700 -0.035 0.000 2.565 25 S HA 0.373 4.801 4.470 -0.071 0.000 0.276 25 S C 0.292 175.004 174.600 0.187 0.000 1.326 25 S CA -0.516 57.718 58.200 0.057 0.000 1.045 25 S CB 1.405 64.611 63.200 0.009 0.000 0.918 25 S HN 0.245 nan 8.310 nan 0.000 0.505 26 S N 3.459 119.246 115.700 0.144 0.000 2.416 26 S HA 0.392 4.819 4.470 -0.071 0.000 0.302 26 S C -0.544 174.169 174.600 0.189 0.000 1.120 26 S CA -0.511 57.759 58.200 0.117 0.000 1.067 26 S CB -0.658 62.583 63.200 0.068 0.000 1.057 26 S HN 0.630 nan 8.310 nan 0.000 0.518 27 Y N 0.359 120.660 120.300 0.001 0.000 2.615 27 Y HA 0.774 5.272 4.550 -0.088 0.000 0.341 27 Y C -0.819 175.085 175.900 0.006 0.000 1.089 27 Y CA -1.535 56.568 58.100 0.005 0.000 1.049 27 Y CB 1.039 39.496 38.460 -0.006 0.000 1.296 27 Y HN 0.551 nan 8.280 nan 0.000 0.470 28 E N 0.871 121.098 120.200 0.044 0.000 2.343 28 E HA 0.602 4.909 4.350 -0.071 0.000 0.270 28 E C -1.659 175.001 176.600 0.101 0.000 0.895 28 E CA -1.023 55.344 56.400 -0.055 0.000 0.767 28 E CB 2.912 32.591 29.700 -0.034 0.000 1.248 28 E HN 0.794 nan 8.360 nan 0.000 0.440 29 E N 0.995 121.227 120.200 0.054 0.000 2.227 29 E HA 0.298 4.606 4.350 -0.071 0.000 0.268 29 E C -1.163 175.416 176.600 -0.035 0.000 0.907 29 E CA -1.018 55.418 56.400 0.061 0.000 0.786 29 E CB 2.383 32.146 29.700 0.105 0.000 1.191 29 E HN 0.347 nan 8.360 nan 0.000 0.411 30 K N 2.652 122.987 120.400 -0.108 0.000 2.367 30 K HA 0.288 4.566 4.320 -0.071 0.000 0.263 30 K C -0.735 175.674 176.600 -0.319 0.000 1.000 30 K CA -0.477 55.656 56.287 -0.256 0.000 0.891 30 K CB 0.671 32.983 32.500 -0.313 0.000 1.117 30 K HN 0.341 nan 8.250 nan 0.000 0.443 31 R N 4.339 124.697 120.500 -0.236 0.000 2.346 31 R HA 0.177 4.475 4.340 -0.071 0.000 0.309 31 R C -0.901 175.341 176.300 -0.096 0.000 1.119 31 R CA -0.657 55.378 56.100 -0.108 0.000 1.112 31 R CB 0.381 30.683 30.300 0.004 0.000 1.132 31 R HN 0.507 nan 8.270 nan 0.000 0.538 32 Y N 0.922 121.182 120.300 -0.067 0.000 2.411 32 Y HA 0.225 4.732 4.550 -0.071 0.000 0.333 32 Y C 0.946 176.986 175.900 0.233 0.000 1.186 32 Y CA -0.281 57.830 58.100 0.018 0.000 1.381 32 Y CB 0.788 39.109 38.460 -0.232 0.000 1.273 32 Y HN 0.485 nan 8.280 nan 0.000 0.546 33 A N 4.748 127.818 122.820 0.417 0.000 2.330 33 A HA 0.655 4.933 4.320 -0.071 0.000 0.327 33 A C -0.572 177.232 177.584 0.367 0.000 1.155 33 A CA -0.899 51.334 52.037 0.327 0.000 0.803 33 A CB 0.867 19.980 19.000 0.188 0.000 1.208 33 A HN 0.874 nan 8.150 nan 0.000 0.477 34 M N 2.785 122.504 119.600 0.198 0.000 2.367 34 M HA 0.594 5.032 4.480 -0.071 0.000 0.339 34 M C 0.577 176.933 176.300 0.092 0.000 1.177 34 M CA -0.154 55.180 55.300 0.057 0.000 1.068 34 M CB 1.223 33.643 32.600 -0.301 0.000 1.602 34 M HN 0.766 nan 8.290 nan 0.000 0.457 35 G N 2.007 110.876 108.800 0.116 0.000 2.634 35 G HA2 0.287 4.205 3.960 -0.071 0.000 0.255 35 G HA3 0.287 4.205 3.960 -0.071 0.000 0.255 35 G C -0.935 174.036 174.900 0.118 0.000 1.205 35 G CA -0.671 44.489 45.100 0.098 0.000 0.884 35 G HN 0.772 nan 8.290 nan 0.000 0.549 36 D N -0.255 120.152 120.400 0.011 0.000 2.387 36 D HA 0.478 5.076 4.640 -0.071 0.000 0.251 36 D C 0.885 176.961 176.300 -0.374 0.000 1.141 36 D CA -0.003 53.940 54.000 -0.095 0.000 0.987 36 D CB 0.985 41.745 40.800 -0.066 0.000 1.116 36 D HN 0.545 nan 8.370 nan 0.000 0.491 37 A N 1.224 123.657 122.820 -0.645 0.000 2.492 37 A HA 0.208 4.485 4.320 -0.071 0.000 0.236 37 A C -1.051 176.321 177.584 -0.353 0.000 1.078 37 A CA -0.505 51.068 52.037 -0.773 0.000 0.773 37 A CB -0.278 18.371 19.000 -0.585 0.000 1.023 37 A HN 0.502 nan 8.150 nan 0.000 0.504 38 P HA -0.112 nan 4.420 nan 0.000 0.215 38 P C 0.366 177.476 177.300 -0.318 0.000 1.157 38 P CA 1.627 64.559 63.100 -0.279 0.000 0.856 38 P CB -0.223 31.398 31.700 -0.132 0.000 0.786 39 D N -1.971 118.319 120.400 -0.183 0.000 2.178 39 D HA -0.191 4.406 4.640 -0.071 0.000 0.202 39 D C -0.137 176.204 176.300 0.069 0.000 0.974 39 D CA 0.290 54.263 54.000 -0.045 0.000 0.841 39 D CB -1.239 39.558 40.800 -0.005 0.000 0.953 39 D HN 0.082 nan 8.370 nan 0.000 0.478 40 Y N 0.490 120.782 120.300 -0.015 0.000 2.978 40 Y HA -0.185 4.322 4.550 -0.070 0.000 0.142 40 Y C -0.167 175.725 175.900 -0.013 0.000 1.837 40 Y CA -0.413 57.668 58.100 -0.032 0.000 0.947 40 Y CB -2.355 36.071 38.460 -0.056 0.000 1.519 40 Y HN 0.083 nan 8.280 nan 0.000 0.359 41 D N 1.377 121.857 120.400 0.134 0.000 2.458 41 D HA 0.188 4.786 4.640 -0.071 0.000 0.243 41 D C 0.902 177.299 176.300 0.161 0.000 1.146 41 D CA 0.258 54.333 54.000 0.125 0.000 0.877 41 D CB 0.655 41.516 40.800 0.102 0.000 1.176 41 D HN 0.443 nan 8.370 nan 0.000 0.461 42 R N 1.907 122.523 120.500 0.193 0.000 2.543 42 R HA 0.063 4.360 4.340 -0.071 0.000 0.323 42 R C 1.831 178.330 176.300 0.332 0.000 1.002 42 R CA 0.178 56.476 56.100 0.330 0.000 1.106 42 R CB 0.185 30.713 30.300 0.381 0.000 1.280 42 R HN 0.466 nan 8.270 nan 0.000 0.549 43 S N 1.175 117.005 115.700 0.216 0.000 2.402 43 S HA -0.276 4.152 4.470 -0.071 0.000 0.233 43 S C 1.859 176.572 174.600 0.189 0.000 1.030 43 S CA 1.135 59.432 58.200 0.162 0.000 1.003 43 S CB -0.115 63.154 63.200 0.115 0.000 0.813 43 S HN 0.358 nan 8.310 nan 0.000 0.477 44 Q N -0.451 119.512 119.800 0.272 0.000 2.181 44 Q HA -0.123 4.175 4.340 -0.071 0.000 0.205 44 Q C 1.891 178.128 176.000 0.395 0.000 0.980 44 Q CA 1.708 57.708 55.803 0.329 0.000 0.862 44 Q CB -0.221 28.765 28.738 0.413 0.000 0.905 44 Q HN 0.932 nan 8.270 nan 0.000 0.429 45 W N 0.357 121.667 121.300 0.017 0.000 2.526 45 W HA -0.037 4.581 4.660 -0.069 0.000 0.294 45 W C 1.342 177.740 176.519 -0.200 0.000 1.181 45 W CA 0.221 57.319 57.345 -0.412 0.000 1.373 45 W CB -0.058 28.962 29.460 -0.733 0.000 1.112 45 W HN 0.048 nan 8.180 nan 0.000 0.545 46 L N 1.735 122.803 121.223 -0.259 0.000 2.042 46 L HA -0.313 3.985 4.340 -0.071 0.000 0.210 46 L C 2.224 178.931 176.870 -0.271 0.000 1.076 46 L CA 1.518 56.122 54.840 -0.393 0.000 0.749 46 L CB -1.192 40.801 42.059 -0.110 0.000 0.893 46 L HN 0.048 nan 8.230 nan 0.000 0.432 47 N N 0.622 119.257 118.700 -0.109 0.000 2.192 47 N HA -0.211 4.486 4.740 -0.071 0.000 0.188 47 N C 1.315 176.774 175.510 -0.084 0.000 1.013 47 N CA 1.669 54.691 53.050 -0.046 0.000 0.863 47 N CB -0.126 38.377 38.487 0.027 0.000 0.990 47 N HN 0.644 nan 8.380 nan 0.000 0.430 48 E N -0.690 119.414 120.200 -0.159 0.000 2.630 48 E HA 0.137 4.445 4.350 -0.071 0.000 0.218 48 E C 1.248 177.610 176.600 -0.397 0.000 0.977 48 E CA -0.244 56.064 56.400 -0.153 0.000 1.038 48 E CB 0.259 29.964 29.700 0.008 0.000 1.051 48 E HN 0.091 nan 8.360 nan 0.000 0.487 49 K N 1.052 120.959 120.400 -0.822 0.000 2.059 49 K HA -0.155 4.122 4.320 -0.071 0.000 0.212 49 K C 0.474 176.533 176.600 -0.902 0.000 1.050 49 K CA 1.722 57.164 56.287 -1.408 0.000 0.927 49 K CB -0.128 31.285 32.500 -1.812 0.000 0.714 49 K HN 0.162 nan 8.250 nan 0.000 0.447 50 F N 0.009 119.757 119.950 -0.337 0.000 2.645 50 F HA 0.202 4.688 4.527 -0.069 0.000 0.300 50 F C 0.688 176.394 175.800 -0.157 0.000 1.115 50 F CA -0.022 57.854 58.000 -0.206 0.000 1.355 50 F CB 0.670 39.564 39.000 -0.177 0.000 1.026 50 F HN -0.144 nan 8.300 nan 0.000 0.536 51 K N -0.147 120.218 120.400 -0.059 0.000 2.438 51 K HA 0.360 4.637 4.320 -0.071 0.000 0.205 51 K C 1.034 177.594 176.600 -0.067 0.000 1.033 51 K CA 0.226 56.487 56.287 -0.044 0.000 1.089 51 K CB 0.214 32.694 32.500 -0.033 0.000 0.857 51 K HN 0.260 nan 8.250 nan 0.000 0.522 52 L N -1.171 119.984 121.223 -0.114 0.000 2.616 52 L HA 0.258 4.556 4.340 -0.071 0.000 0.229 52 L C 0.898 177.696 176.870 -0.120 0.000 1.110 52 L CA 0.302 55.056 54.840 -0.143 0.000 0.884 52 L CB 0.352 42.249 42.059 -0.270 0.000 1.115 52 L HN 0.369 nan 8.230 nan 0.000 0.481 53 G N 1.074 109.821 108.800 -0.089 0.000 2.147 53 G HA2 -0.260 3.658 3.960 -0.071 0.000 0.244 53 G HA3 -0.260 3.658 3.960 -0.071 0.000 0.244 53 G C 0.136 174.986 174.900 -0.083 0.000 1.005 53 G CA -0.176 44.881 45.100 -0.072 0.000 0.713 53 G HN 0.201 nan 8.290 nan 0.000 0.515 54 L N 0.324 121.487 121.223 -0.100 0.000 2.371 54 L HA 0.307 4.604 4.340 -0.071 0.000 0.272 54 L C 1.327 178.146 176.870 -0.084 0.000 1.124 54 L CA -0.780 54.010 54.840 -0.084 0.000 0.816 54 L CB 0.617 42.620 42.059 -0.094 0.000 1.129 54 L HN 0.025 nan 8.230 nan 0.000 0.448 55 D N 2.077 122.420 120.400 -0.095 0.000 2.097 55 D HA -0.097 4.500 4.640 -0.071 0.000 0.197 55 D C 0.096 176.121 176.300 -0.457 0.000 0.984 55 D CA 1.956 55.789 54.000 -0.278 0.000 0.826 55 D CB 0.170 40.809 40.800 -0.267 0.000 0.973 55 D HN 0.258 nan 8.370 nan 0.000 0.460 56 F N 0.869 120.837 119.950 0.030 0.000 2.564 56 F HA 0.303 4.787 4.527 -0.072 0.000 0.361 56 F C -2.261 173.564 175.800 0.042 0.000 1.161 56 F CA -2.254 55.776 58.000 0.050 0.000 1.198 56 F CB 1.444 40.470 39.000 0.044 0.000 1.424 56 F HN -0.309 nan 8.300 nan 0.000 0.517 57 P HA 0.057 nan 4.420 nan 0.000 0.264 57 P C -0.190 177.207 177.300 0.162 0.000 1.183 57 P CA 0.514 63.637 63.100 0.038 0.000 0.763 57 P CB 0.625 32.139 31.700 -0.309 0.000 0.807 58 N N 1.756 120.622 118.700 0.277 0.000 3.356 58 N HA 0.377 5.075 4.740 -0.071 0.000 0.246 58 N C -1.997 173.558 175.510 0.075 0.000 1.480 58 N CA -0.486 52.714 53.050 0.251 0.000 0.877 58 N CB 0.776 39.362 38.487 0.165 0.000 1.431 58 N HN 0.129 nan 8.380 nan 0.000 0.500 59 L N 2.130 123.285 121.223 -0.115 0.000 2.362 59 L HA 0.561 4.859 4.340 -0.071 0.000 0.275 59 L C -2.018 174.918 176.870 0.109 0.000 0.998 59 L CA -1.503 53.188 54.840 -0.248 0.000 0.820 59 L CB 2.433 43.997 42.059 -0.825 0.000 1.270 59 L HN 0.443 nan 8.230 nan 0.000 0.415 60 P HA 0.179 nan 4.420 nan 0.000 0.274 60 P C -1.735 175.572 177.300 0.012 0.000 1.237 60 P CA -0.120 62.980 63.100 0.000 0.000 0.793 60 P CB 0.968 32.576 31.700 -0.154 0.000 0.977 61 Y N 0.025 120.300 120.300 -0.041 0.000 2.545 61 Y HA 0.753 5.261 4.550 -0.071 0.000 0.348 61 Y C -1.717 174.174 175.900 -0.015 0.000 1.002 61 Y CA -1.795 56.292 58.100 -0.021 0.000 1.039 61 Y CB 1.220 39.683 38.460 0.004 0.000 1.271 61 Y HN 0.245 nan 8.280 nan 0.000 0.467 62 L N 3.926 125.280 121.223 0.219 0.000 2.381 62 L HA 0.684 4.982 4.340 -0.071 0.000 0.274 62 L C -1.683 175.274 176.870 0.146 0.000 0.988 62 L CA -0.721 54.190 54.840 0.118 0.000 0.824 62 L CB 1.533 43.596 42.059 0.007 0.000 1.263 62 L HN 0.752 nan 8.230 nan 0.000 0.410 63 I N 4.247 124.919 120.570 0.171 0.000 2.362 63 I HA 0.401 4.529 4.170 -0.071 0.000 0.289 63 I C -1.019 175.143 176.117 0.076 0.000 0.994 63 I CA -0.288 61.075 61.300 0.106 0.000 1.158 63 I CB 1.648 39.729 38.000 0.134 0.000 1.315 63 I HN 0.513 nan 8.210 nan 0.000 0.451 64 D N 5.772 126.194 120.400 0.036 0.000 2.375 64 D HA 0.497 5.095 4.640 -0.071 0.000 0.259 64 D C 0.456 176.790 176.300 0.057 0.000 1.235 64 D CA 0.533 54.577 54.000 0.073 0.000 0.924 64 D CB 0.934 41.819 40.800 0.142 0.000 1.143 64 D HN 0.771 nan 8.370 nan 0.000 0.529 65 G N 2.900 111.734 108.800 0.055 0.000 2.561 65 G HA2 -0.332 3.586 3.960 -0.071 0.000 0.289 65 G HA3 -0.332 3.586 3.960 -0.071 0.000 0.289 65 G C 1.098 176.012 174.900 0.023 0.000 1.169 65 G CA 0.627 45.752 45.100 0.041 0.000 0.980 65 G HN 1.043 nan 8.290 nan 0.000 0.550 66 S N 0.083 115.793 115.700 0.016 0.000 2.558 66 S HA 0.291 4.719 4.470 -0.071 0.000 0.217 66 S C 1.126 175.716 174.600 -0.016 0.000 0.975 66 S CA 1.045 59.245 58.200 0.001 0.000 0.912 66 S CB 0.228 63.430 63.200 0.003 0.000 0.776 66 S HN 0.689 nan 8.310 nan 0.000 0.526 67 R N 2.018 122.503 120.500 -0.026 0.000 2.298 67 R HA 0.386 4.683 4.340 -0.071 0.000 0.310 67 R C -0.626 175.610 176.300 -0.106 0.000 1.068 67 R CA 0.208 56.255 56.100 -0.087 0.000 0.957 67 R CB 0.546 30.755 30.300 -0.152 0.000 1.003 67 R HN 0.282 nan 8.270 nan 0.000 0.454 68 K N 4.787 125.127 120.400 -0.101 0.000 2.450 68 K HA 0.401 4.679 4.320 -0.071 0.000 0.257 68 K C -0.752 175.803 176.600 -0.076 0.000 0.953 68 K CA -0.362 55.883 56.287 -0.070 0.000 0.844 68 K CB 1.648 34.115 32.500 -0.055 0.000 1.103 68 K HN 0.392 nan 8.250 nan 0.000 0.429 69 I N 1.633 122.163 120.570 -0.067 0.000 2.603 69 I HA 0.373 4.501 4.170 -0.071 0.000 0.300 69 I C 0.385 176.526 176.117 0.040 0.000 1.017 69 I CA -0.775 60.492 61.300 -0.054 0.000 1.098 69 I CB 2.254 40.141 38.000 -0.188 0.000 1.279 69 I HN 0.632 nan 8.210 nan 0.000 0.437 70 T N 0.721 115.315 114.554 0.066 0.000 2.888 70 T HA 0.560 4.868 4.350 -0.071 0.000 0.288 70 T C -0.941 173.791 174.700 0.053 0.000 1.063 70 T CA -0.689 61.469 62.100 0.096 0.000 1.010 70 T CB 1.888 70.844 68.868 0.146 0.000 1.214 70 T HN 0.514 nan 8.240 nan 0.000 0.533 71 Q N 0.525 120.352 119.800 0.045 0.000 2.476 71 Q HA -0.133 4.165 4.340 -0.071 0.000 0.256 71 Q C 1.228 177.229 176.000 0.001 0.000 1.269 71 Q CA 0.717 56.529 55.803 0.015 0.000 0.627 71 Q CB -1.588 27.147 28.738 -0.006 0.000 0.751 71 Q HN 1.270 nan 8.270 nan 0.000 0.317 72 S N 1.457 117.153 115.700 -0.006 0.000 2.380 72 S HA -0.261 4.167 4.470 -0.071 0.000 0.229 72 S C 1.276 175.869 174.600 -0.011 0.000 1.043 72 S CA 1.669 59.853 58.200 -0.027 0.000 1.038 72 S CB 0.028 63.202 63.200 -0.043 0.000 0.872 72 S HN 0.617 nan 8.310 nan 0.000 0.456 73 N N 2.711 121.415 118.700 0.006 0.000 2.084 73 N HA 0.022 4.719 4.740 -0.071 0.000 0.190 73 N C 2.080 177.580 175.510 -0.017 0.000 1.030 73 N CA 1.655 54.717 53.050 0.020 0.000 0.849 73 N CB -1.134 37.376 38.487 0.037 0.000 1.012 73 N HN 0.646 nan 8.380 nan 0.000 0.423 74 A N 1.051 123.861 122.820 -0.017 0.000 1.940 74 A HA -0.081 4.197 4.320 -0.071 0.000 0.219 74 A C 2.356 179.931 177.584 -0.014 0.000 1.176 74 A CA 0.934 52.958 52.037 -0.023 0.000 0.631 74 A CB -0.664 18.327 19.000 -0.014 0.000 0.814 74 A HN 0.241 nan 8.150 nan 0.000 0.446 75 I N -0.698 119.864 120.570 -0.014 0.000 2.226 75 I HA -0.279 3.848 4.170 -0.071 0.000 0.245 75 I C 2.673 178.793 176.117 0.006 0.000 1.100 75 I CA 1.113 62.417 61.300 0.007 0.000 1.374 75 I CB -0.269 37.716 38.000 -0.024 0.000 1.057 75 I HN 0.291 nan 8.210 nan 0.000 0.413 76 M N 0.110 119.679 119.600 -0.052 0.000 2.067 76 M HA -0.193 4.245 4.480 -0.071 0.000 0.260 76 M C 2.464 178.595 176.300 -0.282 0.000 1.069 76 M CA 1.836 57.070 55.300 -0.109 0.000 1.117 76 M CB -1.259 31.344 32.600 0.005 0.000 1.334 76 M HN 0.186 nan 8.290 nan 0.000 0.407 77 R N -1.024 119.257 120.500 -0.366 0.000 2.091 77 R HA -0.220 4.078 4.340 -0.071 0.000 0.238 77 R C 2.235 178.399 176.300 -0.227 0.000 1.136 77 R CA 1.778 57.609 56.100 -0.449 0.000 0.959 77 R CB -0.798 29.324 30.300 -0.298 0.000 0.856 77 R HN 0.331 nan 8.270 nan 0.000 0.437 78 Y N 1.731 121.909 120.300 -0.203 0.000 2.081 78 Y HA -0.246 4.268 4.550 -0.060 0.000 0.280 78 Y C 1.992 177.806 175.900 -0.143 0.000 1.163 78 Y CA 1.569 59.582 58.100 -0.145 0.000 1.135 78 Y CB -0.485 37.915 38.460 -0.099 0.000 0.970 78 Y HN -0.041 nan 8.280 nan 0.000 0.498 79 L N -0.430 120.674 121.223 -0.198 0.000 2.042 79 L HA -0.261 4.036 4.340 -0.071 0.000 0.210 79 L C 2.777 179.533 176.870 -0.191 0.000 1.076 79 L CA 1.216 55.928 54.840 -0.213 0.000 0.749 79 L CB -1.143 40.867 42.059 -0.081 0.000 0.893 79 L HN 0.398 nan 8.230 nan 0.000 0.432 80 A N 0.205 122.893 122.820 -0.220 0.000 1.865 80 A HA -0.237 4.041 4.320 -0.071 0.000 0.217 80 A C 2.370 179.819 177.584 -0.225 0.000 1.191 80 A CA 1.698 53.630 52.037 -0.174 0.000 0.623 80 A CB -0.530 18.296 19.000 -0.289 0.000 0.826 80 A HN 0.334 nan 8.150 nan 0.000 0.444 81 R N -0.799 119.517 120.500 -0.307 0.000 2.148 81 R HA -0.077 4.221 4.340 -0.071 0.000 0.227 81 R C 2.300 178.285 176.300 -0.524 0.000 1.103 81 R CA 1.363 57.245 56.100 -0.363 0.000 0.983 81 R CB -0.219 29.913 30.300 -0.279 0.000 0.874 81 R HN 0.608 nan 8.270 nan 0.000 0.451 82 K N -0.041 120.035 120.400 -0.540 0.000 2.097 82 K HA -0.122 4.156 4.320 -0.071 0.000 0.205 82 K C 0.870 177.051 176.600 -0.700 0.000 1.050 82 K CA 1.166 57.058 56.287 -0.659 0.000 0.938 82 K CB 0.210 32.218 32.500 -0.820 0.000 0.718 82 K HN 0.289 nan 8.250 nan 0.000 0.442 83 H N -1.019 117.905 119.070 -0.242 0.000 2.581 83 H HA 0.087 4.595 4.556 -0.080 0.000 0.275 83 H C -0.718 174.639 175.328 0.048 0.000 1.126 83 H CA -0.060 55.952 56.048 -0.061 0.000 1.097 83 H CB 0.279 30.002 29.762 -0.066 0.000 1.626 83 H HN 0.314 nan 8.280 nan 0.000 0.565 84 H N 0.245 119.318 119.070 0.005 0.000 2.677 84 H HA -0.139 4.366 4.556 -0.086 0.000 0.321 84 H C 0.106 175.472 175.328 0.064 0.000 1.171 84 H CA 0.383 56.443 56.048 0.021 0.000 1.139 84 H CB -1.835 27.936 29.762 0.015 0.000 1.515 84 H HN 0.332 nan 8.280 nan 0.000 0.423 85 L N -0.580 120.697 121.223 0.089 0.000 3.154 85 L HA 0.280 4.578 4.340 -0.071 0.000 0.266 85 L C 0.147 177.127 176.870 0.183 0.000 1.300 85 L CA -0.185 54.739 54.840 0.140 0.000 1.028 85 L CB 0.483 42.632 42.059 0.150 0.000 1.412 85 L HN 0.329 nan 8.230 nan 0.000 0.564 86 C N -0.272 119.115 119.300 0.145 0.000 2.407 86 C HA 0.723 5.140 4.460 -0.071 0.000 0.366 86 C C 1.303 176.386 174.990 0.155 0.000 1.213 86 C CA -0.767 58.363 59.018 0.187 0.000 2.011 86 C CB 1.409 29.207 27.740 0.097 0.000 2.306 86 C HN 0.572 nan 8.230 nan 0.000 0.527 87 G N 0.682 109.576 108.800 0.157 0.000 2.491 87 G HA2 0.275 4.193 3.960 -0.071 0.000 0.242 87 G HA3 0.275 4.193 3.960 -0.071 0.000 0.242 87 G C 0.392 175.352 174.900 0.100 0.000 1.266 87 G CA 0.027 45.199 45.100 0.120 0.000 0.844 87 G HN 0.892 nan 8.290 nan 0.000 0.571 88 E N -0.177 120.075 120.200 0.086 0.000 2.127 88 E HA -0.012 4.296 4.350 -0.071 0.000 0.191 88 E C 1.649 178.286 176.600 0.062 0.000 0.964 88 E CA 0.983 57.427 56.400 0.074 0.000 0.832 88 E CB 0.166 29.908 29.700 0.070 0.000 0.790 88 E HN 0.623 nan 8.360 nan 0.000 0.465 89 T N -1.087 113.502 114.554 0.059 0.000 2.884 89 T HA 0.174 4.481 4.350 -0.071 0.000 0.277 89 T C 1.007 175.739 174.700 0.053 0.000 0.976 89 T CA -0.565 61.565 62.100 0.050 0.000 0.956 89 T CB 2.013 70.906 68.868 0.043 0.000 1.113 89 T HN -0.154 nan 8.240 nan 0.000 0.554 90 E N 0.064 120.291 120.200 0.045 0.000 2.072 90 E HA -0.149 4.158 4.350 -0.071 0.000 0.191 90 E C 2.005 178.636 176.600 0.052 0.000 0.985 90 E CA 1.732 58.159 56.400 0.046 0.000 0.801 90 E CB -0.323 29.399 29.700 0.037 0.000 0.750 90 E HN 0.834 nan 8.360 nan 0.000 0.452 91 E N -0.064 120.164 120.200 0.046 0.000 2.110 91 E HA -0.234 4.074 4.350 -0.071 0.000 0.193 91 E C 1.822 178.460 176.600 0.064 0.000 0.988 91 E CA 1.294 57.722 56.400 0.047 0.000 0.804 91 E CB -0.003 29.715 29.700 0.030 0.000 0.745 91 E HN 0.387 nan 8.360 nan 0.000 0.458 92 E N -0.206 120.034 120.200 0.067 0.000 2.072 92 E HA -0.108 4.200 4.350 -0.071 0.000 0.190 92 E C 2.250 178.910 176.600 0.100 0.000 0.982 92 E CA 0.468 56.919 56.400 0.084 0.000 0.803 92 E CB 0.102 29.852 29.700 0.082 0.000 0.755 92 E HN 0.158 nan 8.360 nan 0.000 0.453 93 R N 0.433 120.988 120.500 0.092 0.000 2.073 93 R HA -0.121 4.176 4.340 -0.071 0.000 0.234 93 R C 2.396 178.756 176.300 0.100 0.000 1.134 93 R CA 1.107 57.267 56.100 0.100 0.000 0.952 93 R CB -0.353 29.998 30.300 0.084 0.000 0.850 93 R HN 0.184 nan 8.270 nan 0.000 0.433 94 I N 0.577 121.202 120.570 0.090 0.000 2.099 94 I HA -0.337 3.791 4.170 -0.071 0.000 0.239 94 I C 2.583 178.774 176.117 0.124 0.000 1.066 94 I CA 1.553 62.908 61.300 0.092 0.000 1.324 94 I CB -0.282 37.767 38.000 0.082 0.000 1.037 94 I HN 0.147 nan 8.210 nan 0.000 0.401 95 R N 0.559 121.165 120.500 0.178 0.000 2.103 95 R HA -0.205 4.093 4.340 -0.071 0.000 0.242 95 R C 2.419 178.846 176.300 0.213 0.000 1.142 95 R CA 1.646 57.938 56.100 0.320 0.000 0.960 95 R CB -0.614 29.870 30.300 0.306 0.000 0.858 95 R HN 0.431 nan 8.270 nan 0.000 0.439 96 A N 1.634 124.535 122.820 0.135 0.000 1.858 96 A HA -0.214 4.064 4.320 -0.071 0.000 0.216 96 A C 1.635 179.241 177.584 0.036 0.000 1.190 96 A CA 1.894 53.955 52.037 0.040 0.000 0.617 96 A CB -0.496 18.528 19.000 0.040 0.000 0.827 96 A HN 0.197 nan 8.150 nan 0.000 0.443 97 D N 0.186 120.634 120.400 0.080 0.000 2.116 97 D HA -0.168 4.429 4.640 -0.071 0.000 0.193 97 D C 1.885 178.194 176.300 0.015 0.000 0.998 97 D CA 1.506 55.547 54.000 0.067 0.000 0.836 97 D CB -0.444 40.397 40.800 0.067 0.000 0.951 97 D HN 0.555 nan 8.370 nan 0.000 0.449 98 I N 0.503 121.065 120.570 -0.015 0.000 2.142 98 I HA -0.234 3.894 4.170 -0.071 0.000 0.240 98 I C 2.498 178.523 176.117 -0.153 0.000 1.078 98 I CA 0.697 61.938 61.300 -0.099 0.000 1.343 98 I CB -0.352 37.552 38.000 -0.161 0.000 1.046 98 I HN -0.102 nan 8.210 nan 0.000 0.405 99 V N 0.908 120.726 119.914 -0.160 0.000 2.295 99 V HA -0.315 3.762 4.120 -0.071 0.000 0.246 99 V C 2.533 178.562 176.094 -0.109 0.000 1.049 99 V CA 2.220 64.410 62.300 -0.184 0.000 1.024 99 V CB -0.820 30.915 31.823 -0.146 0.000 0.648 99 V HN 0.528 nan 8.190 nan 0.000 0.447 100 E N 0.626 120.783 120.200 -0.071 0.000 2.065 100 E HA -0.310 3.998 4.350 -0.071 0.000 0.201 100 E C 2.070 178.673 176.600 0.006 0.000 1.016 100 E CA 2.067 58.466 56.400 -0.001 0.000 0.818 100 E CB -0.224 29.529 29.700 0.089 0.000 0.749 100 E HN 0.677 nan 8.360 nan 0.000 0.453 101 N N 0.092 118.786 118.700 -0.010 0.000 2.142 101 N HA -0.186 4.511 4.740 -0.071 0.000 0.186 101 N C 2.016 177.509 175.510 -0.029 0.000 1.023 101 N CA 1.301 54.343 53.050 -0.013 0.000 0.852 101 N CB -0.293 38.182 38.487 -0.021 0.000 0.998 101 N HN 0.216 nan 8.380 nan 0.000 0.424 102 Q N 1.500 121.256 119.800 -0.074 0.000 2.084 102 Q HA -0.039 4.258 4.340 -0.071 0.000 0.202 102 Q C 1.989 177.988 176.000 -0.002 0.000 0.978 102 Q CA 1.118 56.864 55.803 -0.093 0.000 0.844 102 Q CB -0.289 28.312 28.738 -0.228 0.000 0.898 102 Q HN 0.071 nan 8.270 nan 0.000 0.426 103 V N 0.522 120.449 119.914 0.023 0.000 2.287 103 V HA -0.318 3.760 4.120 -0.071 0.000 0.248 103 V C 2.341 178.479 176.094 0.074 0.000 1.053 103 V CA 2.011 64.352 62.300 0.067 0.000 1.027 103 V CB -0.685 31.145 31.823 0.012 0.000 0.646 103 V HN 0.492 nan 8.190 nan 0.000 0.447 104 M N 0.503 120.133 119.600 0.050 0.000 2.082 104 M HA -0.212 4.226 4.480 -0.071 0.000 0.258 104 M C 1.686 178.025 176.300 0.066 0.000 1.069 104 M CA 2.035 57.368 55.300 0.056 0.000 1.102 104 M CB -0.776 31.848 32.600 0.040 0.000 1.336 104 M HN 0.307 nan 8.290 nan 0.000 0.404 105 D N -0.126 120.304 120.400 0.050 0.000 2.104 105 D HA -0.161 4.436 4.640 -0.071 0.000 0.194 105 D C 1.707 178.071 176.300 0.107 0.000 0.994 105 D CA 1.760 55.793 54.000 0.055 0.000 0.830 105 D CB -0.577 40.234 40.800 0.018 0.000 0.959 105 D HN 0.603 nan 8.370 nan 0.000 0.452 106 N N -0.084 118.696 118.700 0.132 0.000 2.166 106 N HA -0.129 4.569 4.740 -0.071 0.000 0.186 106 N C 1.872 177.580 175.510 0.330 0.000 1.019 106 N CA 0.489 53.683 53.050 0.240 0.000 0.856 106 N CB 0.088 38.690 38.487 0.192 0.000 0.993 106 N HN 0.064 nan 8.380 nan 0.000 0.426 107 R N 0.724 121.367 120.500 0.238 0.000 2.073 107 R HA -0.092 4.206 4.340 -0.071 0.000 0.234 107 R C 1.807 178.215 176.300 0.180 0.000 1.134 107 R CA 1.342 57.569 56.100 0.212 0.000 0.952 107 R CB 0.012 30.405 30.300 0.155 0.000 0.850 107 R HN 0.151 nan 8.270 nan 0.000 0.433 108 M N 0.461 120.141 119.600 0.134 0.000 2.175 108 M HA -0.130 4.308 4.480 -0.071 0.000 0.264 108 M C 2.068 178.418 176.300 0.083 0.000 1.063 108 M CA 1.600 56.954 55.300 0.089 0.000 1.119 108 M CB -0.962 31.673 32.600 0.059 0.000 1.377 108 M HN 0.225 nan 8.290 nan 0.000 0.415 109 Q N 0.193 120.078 119.800 0.142 0.000 2.084 109 Q HA -0.160 4.137 4.340 -0.071 0.000 0.202 109 Q C 2.155 178.188 176.000 0.056 0.000 0.978 109 Q CA 1.237 57.147 55.803 0.179 0.000 0.844 109 Q CB -0.307 28.639 28.738 0.346 0.000 0.898 109 Q HN 0.332 nan 8.270 nan 0.000 0.426 110 L N 0.437 121.707 121.223 0.079 0.000 1.955 110 L HA -0.211 4.087 4.340 -0.071 0.000 0.213 110 L C 1.911 178.672 176.870 -0.181 0.000 1.072 110 L CA 1.670 56.411 54.840 -0.164 0.000 0.755 110 L CB -0.532 41.450 42.059 -0.129 0.000 0.888 110 L HN 0.172 nan 8.230 nan 0.000 0.432 111 I N -0.570 119.989 120.570 -0.018 0.000 2.185 111 I HA -0.388 3.739 4.170 -0.071 0.000 0.246 111 I C 2.508 178.554 176.117 -0.119 0.000 1.088 111 I CA 1.816 63.052 61.300 -0.107 0.000 1.347 111 I CB -0.628 37.368 38.000 -0.007 0.000 1.041 111 I HN 0.329 nan 8.210 nan 0.000 0.415 112 M N -0.811 118.728 119.600 -0.103 0.000 2.117 112 M HA -0.182 4.256 4.480 -0.071 0.000 0.262 112 M C 2.472 178.705 176.300 -0.113 0.000 1.065 112 M CA 1.716 56.966 55.300 -0.085 0.000 1.114 112 M CB -0.786 31.787 32.600 -0.046 0.000 1.361 112 M HN 0.356 nan 8.290 nan 0.000 0.408 113 L N -0.036 121.040 121.223 -0.245 0.000 2.056 113 L HA -0.106 4.192 4.340 -0.071 0.000 0.207 113 L C 2.266 179.151 176.870 0.025 0.000 1.078 113 L CA 1.790 56.474 54.840 -0.261 0.000 0.749 113 L CB -0.570 40.985 42.059 -0.839 0.000 0.901 113 L HN 0.237 nan 8.230 nan 0.000 0.433 114 C N -1.031 118.177 119.300 -0.153 0.000 2.468 114 C HA 0.039 4.456 4.460 -0.071 0.000 0.277 114 C C 1.579 176.231 174.990 -0.563 0.000 1.400 114 C CA 0.105 58.833 59.018 -0.484 0.000 1.770 114 C CB -1.134 26.219 27.740 -0.645 0.000 1.905 114 C HN 0.595 nan 8.230 nan 0.000 0.519 115 Y N 0.906 120.978 120.300 -0.380 0.000 2.756 115 Y HA 0.298 4.805 4.550 -0.071 0.000 0.300 115 Y C 0.615 176.423 175.900 -0.154 0.000 1.113 115 Y CA -0.210 57.719 58.100 -0.285 0.000 1.291 115 Y CB -0.507 37.789 38.460 -0.273 0.000 1.175 115 Y HN 0.262 nan 8.280 nan 0.000 0.534 116 N N 0.834 119.537 118.700 0.005 0.000 2.405 116 N HA 0.224 4.922 4.740 -0.071 0.000 0.299 116 N C -2.141 173.402 175.510 0.056 0.000 1.075 116 N CA -2.540 50.536 53.050 0.043 0.000 0.884 116 N CB 2.293 40.813 38.487 0.055 0.000 1.194 116 N HN -0.131 nan 8.380 nan 0.000 0.491 117 P HA -0.061 nan 4.420 nan 0.000 0.214 117 P C -0.356 176.992 177.300 0.080 0.000 1.163 117 P CA 1.390 64.518 63.100 0.047 0.000 0.883 117 P CB 0.198 31.919 31.700 0.035 0.000 0.788 118 D N -0.885 119.562 120.400 0.078 0.000 3.060 118 D HA 0.044 4.642 4.640 -0.071 0.000 0.245 118 D C 1.077 177.435 176.300 0.096 0.000 1.274 118 D CA -0.427 53.616 54.000 0.072 0.000 0.864 118 D CB -0.761 40.060 40.800 0.036 0.000 1.073 118 D HN -0.013 nan 8.370 nan 0.000 0.473 119 F N 2.360 122.297 119.950 -0.022 0.000 2.063 119 F HA -0.307 4.178 4.527 -0.070 0.000 0.298 119 F C 1.964 177.761 175.800 -0.005 0.000 1.105 119 F CA 1.720 59.707 58.000 -0.022 0.000 1.215 119 F CB 0.239 39.230 39.000 -0.015 0.000 0.972 119 F HN -0.023 nan 8.300 nan 0.000 0.483 120 E N 0.420 120.530 120.200 -0.151 0.000 2.160 120 E HA -0.217 4.091 4.350 -0.071 0.000 0.195 120 E C 2.269 178.764 176.600 -0.175 0.000 0.991 120 E CA 1.132 57.397 56.400 -0.226 0.000 0.810 120 E CB -0.386 29.277 29.700 -0.061 0.000 0.742 120 E HN 0.504 nan 8.360 nan 0.000 0.466 121 K N 0.105 120.448 120.400 -0.095 0.000 2.097 121 K HA -0.100 4.178 4.320 -0.071 0.000 0.205 121 K C 2.174 178.739 176.600 -0.058 0.000 1.050 121 K CA 0.955 57.208 56.287 -0.056 0.000 0.938 121 K CB 0.177 32.667 32.500 -0.018 0.000 0.718 121 K HN 0.057 nan 8.250 nan 0.000 0.442 122 Q N 0.066 119.817 119.800 -0.082 0.000 2.165 122 Q HA -0.049 4.249 4.340 -0.071 0.000 0.197 122 Q C 1.860 177.863 176.000 0.004 0.000 0.952 122 Q CA 0.514 56.300 55.803 -0.029 0.000 0.848 122 Q CB 0.065 28.787 28.738 -0.027 0.000 0.931 122 Q HN 0.190 nan 8.270 nan 0.000 0.470 123 K N 0.587 120.914 120.400 -0.122 0.000 2.117 123 K HA -0.237 4.040 4.320 -0.071 0.000 0.215 123 K C -0.931 175.717 176.600 0.080 0.000 1.053 123 K CA 1.921 58.194 56.287 -0.023 0.000 0.935 123 K CB -0.836 31.443 32.500 -0.369 0.000 0.719 123 K HN 0.059 nan 8.250 nan 0.000 0.460 124 P HA -0.206 nan 4.420 nan 0.000 0.206 124 P C 0.824 178.161 177.300 0.062 0.000 1.142 124 P CA 1.504 64.611 63.100 0.012 0.000 0.946 124 P CB -0.067 31.630 31.700 -0.006 0.000 0.777 125 E N -2.071 118.170 120.200 0.068 0.000 2.401 125 E HA -0.154 4.153 4.350 -0.071 0.000 0.199 125 E C 1.786 178.454 176.600 0.114 0.000 1.023 125 E CA 0.625 57.068 56.400 0.072 0.000 0.859 125 E CB -0.493 29.246 29.700 0.066 0.000 0.780 125 E HN 0.271 nan 8.360 nan 0.000 0.523 126 F N 0.540 120.507 119.950 0.029 0.000 2.270 126 F HA -0.002 4.483 4.527 -0.071 0.000 0.295 126 F C 1.919 177.774 175.800 0.091 0.000 1.087 126 F CA 0.576 58.603 58.000 0.045 0.000 1.365 126 F CB 0.037 39.049 39.000 0.020 0.000 1.056 126 F HN -0.107 nan 8.300 nan 0.000 0.506 127 L N -0.038 121.311 121.223 0.209 0.000 2.456 127 L HA -0.125 4.173 4.340 -0.071 0.000 0.224 127 L C 2.080 178.971 176.870 0.034 0.000 1.148 127 L CA 0.816 55.746 54.840 0.151 0.000 0.825 127 L CB -0.721 41.434 42.059 0.161 0.000 0.937 127 L HN 0.044 nan 8.230 nan 0.000 0.450 128 K N 0.319 120.722 120.400 0.005 0.000 2.057 128 K HA -0.128 4.150 4.320 -0.071 0.000 0.206 128 K C 2.298 178.859 176.600 -0.065 0.000 1.050 128 K CA 1.746 58.023 56.287 -0.016 0.000 0.935 128 K CB -0.149 32.351 32.500 -0.001 0.000 0.715 128 K HN 0.395 nan 8.250 nan 0.000 0.439 129 T N -1.260 113.196 114.554 -0.163 0.000 3.023 129 T HA -0.022 4.286 4.350 -0.071 0.000 0.266 129 T C 1.795 176.378 174.700 -0.195 0.000 1.093 129 T CA 0.699 62.670 62.100 -0.215 0.000 1.129 129 T CB -0.377 68.287 68.868 -0.340 0.000 0.899 129 T HN 0.098 nan 8.240 nan 0.000 0.491 130 I N 2.276 122.750 120.570 -0.160 0.000 2.151 130 I HA -0.109 4.019 4.170 -0.071 0.000 0.243 130 I C -0.499 175.587 176.117 -0.050 0.000 1.080 130 I CA 1.388 62.639 61.300 -0.083 0.000 1.339 130 I CB -1.312 36.726 38.000 0.064 0.000 1.039 130 I HN 0.260 nan 8.210 nan 0.000 0.409 131 P HA -0.177 nan 4.420 nan 0.000 0.214 131 P C 1.387 178.691 177.300 0.007 0.000 1.163 131 P CA 1.423 64.588 63.100 0.107 0.000 0.889 131 P CB -0.061 31.721 31.700 0.136 0.000 0.790 132 E N -0.028 120.152 120.200 -0.033 0.000 2.150 132 E HA -0.147 4.161 4.350 -0.071 0.000 0.193 132 E C 1.809 178.326 176.600 -0.138 0.000 0.985 132 E CA 1.077 57.437 56.400 -0.067 0.000 0.814 132 E CB -0.515 29.153 29.700 -0.053 0.000 0.752 132 E HN 0.390 nan 8.360 nan 0.000 0.466 133 K N 0.057 120.358 120.400 -0.165 0.000 2.002 133 K HA -0.044 4.234 4.320 -0.071 0.000 0.209 133 K C 2.149 178.637 176.600 -0.187 0.000 1.048 133 K CA 1.106 57.274 56.287 -0.199 0.000 0.930 133 K CB -0.105 32.247 32.500 -0.248 0.000 0.714 133 K HN 0.049 nan 8.250 nan 0.000 0.438 134 M N 1.382 120.823 119.600 -0.264 0.000 2.117 134 M HA -0.150 4.287 4.480 -0.071 0.000 0.262 134 M C 2.123 177.985 176.300 -0.731 0.000 1.065 134 M CA 1.549 56.580 55.300 -0.448 0.000 1.114 134 M CB -0.805 31.449 32.600 -0.576 0.000 1.361 134 M HN 0.101 nan 8.290 nan 0.000 0.408 135 K N 0.539 120.516 120.400 -0.705 0.000 2.103 135 K HA -0.161 4.117 4.320 -0.071 0.000 0.207 135 K C 1.949 178.413 176.600 -0.226 0.000 1.048 135 K CA 1.191 57.200 56.287 -0.463 0.000 0.930 135 K CB -0.115 32.356 32.500 -0.049 0.000 0.716 135 K HN 0.269 nan 8.250 nan 0.000 0.444 136 L N -0.141 120.957 121.223 -0.210 0.000 2.046 136 L HA -0.193 4.105 4.340 -0.071 0.000 0.208 136 L C 2.325 179.096 176.870 -0.165 0.000 1.077 136 L CA 1.374 56.098 54.840 -0.193 0.000 0.747 136 L CB -0.623 41.267 42.059 -0.281 0.000 0.896 136 L HN 0.157 nan 8.230 nan 0.000 0.432 137 Y N -0.618 119.597 120.300 -0.142 0.000 2.181 137 Y HA -0.279 4.228 4.550 -0.071 0.000 0.288 137 Y C 3.083 179.000 175.900 0.027 0.000 1.146 137 Y CA 1.747 59.844 58.100 -0.003 0.000 1.164 137 Y CB -0.657 37.778 38.460 -0.041 0.000 0.982 137 Y HN 0.140 nan 8.280 nan 0.000 0.515 138 S N 0.094 115.808 115.700 0.023 0.000 2.359 138 S HA -0.257 4.171 4.470 -0.071 0.000 0.222 138 S C 1.912 176.529 174.600 0.028 0.000 1.038 138 S CA 1.958 60.164 58.200 0.009 0.000 1.051 138 S CB -0.328 62.867 63.200 -0.008 0.000 0.944 138 S HN 0.578 nan 8.310 nan 0.000 0.433 139 E N -0.403 119.816 120.200 0.033 0.000 2.110 139 E HA -0.149 4.159 4.350 -0.071 0.000 0.193 139 E C 1.850 178.475 176.600 0.041 0.000 0.988 139 E CA 1.239 57.658 56.400 0.032 0.000 0.804 139 E CB -0.351 29.368 29.700 0.033 0.000 0.745 139 E HN 0.675 nan 8.360 nan 0.000 0.458 140 F N 1.540 121.451 119.950 -0.066 0.000 2.134 140 F HA -0.168 4.316 4.527 -0.072 0.000 0.299 140 F C 2.097 177.833 175.800 -0.107 0.000 1.097 140 F CA 0.965 58.932 58.000 -0.056 0.000 1.264 140 F CB -0.051 38.936 39.000 -0.022 0.000 1.001 140 F HN -0.022 nan 8.300 nan 0.000 0.479 141 L N 0.102 121.231 121.223 -0.156 0.000 2.044 141 L HA 0.186 4.484 4.340 -0.071 0.000 0.205 141 L C 1.833 178.497 176.870 -0.343 0.000 1.075 141 L CA 1.608 56.159 54.840 -0.482 0.000 0.747 141 L CB -1.135 40.490 42.059 -0.724 0.000 0.903 141 L HN 0.454 nan 8.230 nan 0.000 0.435 142 G N -0.392 108.284 108.800 -0.205 0.000 2.591 142 G HA2 -0.453 3.465 3.960 -0.071 0.000 0.298 142 G HA3 -0.453 3.465 3.960 -0.071 0.000 0.298 142 G C 0.983 175.794 174.900 -0.148 0.000 1.195 142 G CA 0.586 45.597 45.100 -0.148 0.000 0.989 142 G HN 0.346 nan 8.290 nan 0.000 0.551 143 K N 0.808 121.124 120.400 -0.141 0.000 2.358 143 K HA 0.190 4.467 4.320 -0.071 0.000 0.200 143 K C 1.219 177.731 176.600 -0.148 0.000 1.030 143 K CA -0.204 56.009 56.287 -0.123 0.000 1.097 143 K CB 0.257 32.703 32.500 -0.090 0.000 0.862 143 K HN 0.397 nan 8.250 nan 0.000 0.534 144 R N 1.019 121.407 120.500 -0.186 0.000 2.694 144 R HA 0.021 4.318 4.340 -0.071 0.000 0.268 144 R C -1.684 174.467 176.300 -0.248 0.000 1.061 144 R CA -1.210 54.779 56.100 -0.185 0.000 1.133 144 R CB 0.200 30.381 30.300 -0.198 0.000 1.020 144 R HN -0.041 nan 8.270 nan 0.000 0.475 145 P HA -0.067 nan 4.420 nan 0.000 0.219 145 P C -0.630 176.221 177.300 -0.750 0.000 1.154 145 P CA 1.052 63.811 63.100 -0.568 0.000 0.826 145 P CB 0.305 31.628 31.700 -0.629 0.000 0.795 146 W N -2.642 118.676 121.300 0.030 0.000 2.962 146 W HA 0.412 5.039 4.660 -0.054 0.000 0.341 146 W C 0.768 177.253 176.519 -0.057 0.000 1.155 146 W CA -1.003 56.401 57.345 0.099 0.000 1.165 146 W CB 0.387 29.947 29.460 0.166 0.000 1.435 146 W HN -0.314 nan 8.180 nan 0.000 0.546 147 F N 1.207 121.279 119.950 0.203 0.000 2.202 147 F HA -0.185 4.299 4.527 -0.073 0.000 0.301 147 F C 2.155 178.007 175.800 0.086 0.000 1.082 147 F CA 2.081 60.127 58.000 0.076 0.000 1.313 147 F CB -0.662 38.387 39.000 0.081 0.000 1.024 147 F HN 0.499 nan 8.300 nan 0.000 0.495 148 A N -1.136 121.848 122.820 0.274 0.000 2.095 148 A HA 0.559 4.836 4.320 -0.071 0.000 0.212 148 A C 1.582 179.230 177.584 0.106 0.000 1.162 148 A CA 1.083 53.225 52.037 0.174 0.000 0.753 148 A CB -0.498 18.593 19.000 0.152 0.000 0.840 148 A HN 0.455 nan 8.150 nan 0.000 0.468 149 G N -0.864 108.014 108.800 0.130 0.000 2.451 149 G HA2 0.042 3.960 3.960 -0.071 0.000 0.083 149 G HA3 0.042 3.960 3.960 -0.071 0.000 0.083 149 G C -0.550 174.453 174.900 0.171 0.000 1.107 149 G CA 0.350 45.508 45.100 0.097 0.000 1.117 149 G HN -0.051 nan 8.290 nan 0.000 0.454 150 D N 1.526 122.017 120.400 0.153 0.000 2.317 150 D HA 0.144 4.742 4.640 -0.071 0.000 0.211 150 D C 1.002 177.465 176.300 0.272 0.000 0.966 150 D CA 1.232 55.344 54.000 0.187 0.000 0.876 150 D CB 0.178 41.049 40.800 0.119 0.000 0.927 150 D HN 0.642 nan 8.370 nan 0.000 0.519 151 K N -0.654 119.875 120.400 0.214 0.000 2.400 151 K HA 0.565 4.842 4.320 -0.071 0.000 0.246 151 K C -0.516 176.000 176.600 -0.140 0.000 0.995 151 K CA -0.959 55.376 56.287 0.080 0.000 0.840 151 K CB 2.250 34.786 32.500 0.061 0.000 1.293 151 K HN -0.342 nan 8.250 nan 0.000 0.445 152 V N 1.685 121.288 119.914 -0.518 0.000 2.637 152 V HA 0.196 4.274 4.120 -0.071 0.000 0.296 152 V C 0.337 176.333 176.094 -0.163 0.000 1.046 152 V CA 0.140 62.006 62.300 -0.723 0.000 1.066 152 V CB 0.726 31.939 31.823 -1.017 0.000 0.968 152 V HN 1.049 nan 8.190 nan 0.000 0.483 153 T N 1.095 115.637 114.554 -0.019 0.000 2.865 153 T HA 0.426 4.734 4.350 -0.071 0.000 0.294 153 T C 0.623 175.453 174.700 0.217 0.000 1.119 153 T CA -0.144 62.028 62.100 0.121 0.000 1.007 153 T CB 1.223 70.153 68.868 0.104 0.000 1.225 153 T HN 0.611 nan 8.240 nan 0.000 0.515 154 Y N 1.350 121.741 120.300 0.151 0.000 2.315 154 Y HA -0.037 4.468 4.550 -0.075 0.000 0.288 154 Y C 2.075 178.130 175.900 0.258 0.000 1.154 154 Y CA 1.455 59.638 58.100 0.139 0.000 1.229 154 Y CB -1.478 36.976 38.460 -0.010 0.000 0.980 154 Y HN 0.431 nan 8.280 nan 0.000 0.540 155 V N -1.432 118.192 119.914 -0.484 0.000 2.667 155 V HA -0.177 3.901 4.120 -0.071 0.000 0.252 155 V C 1.833 177.909 176.094 -0.029 0.000 1.065 155 V CA 1.890 63.965 62.300 -0.374 0.000 1.083 155 V CB -0.610 30.957 31.823 -0.426 0.000 0.692 155 V HN 0.353 nan 8.190 nan 0.000 0.468 156 D N 0.731 121.235 120.400 0.173 0.000 2.149 156 D HA -0.157 4.441 4.640 -0.071 0.000 0.198 156 D C 1.964 178.341 176.300 0.128 0.000 0.990 156 D CA 1.764 55.967 54.000 0.339 0.000 0.839 156 D CB -0.285 40.825 40.800 0.517 0.000 0.948 156 D HN 0.572 nan 8.370 nan 0.000 0.460 157 F N 1.083 121.098 119.950 0.108 0.000 2.171 157 F HA -0.099 4.385 4.527 -0.071 0.000 0.300 157 F C 2.523 178.311 175.800 -0.021 0.000 1.090 157 F CA 0.562 58.578 58.000 0.025 0.000 1.293 157 F CB -0.772 38.314 39.000 0.143 0.000 1.013 157 F HN -0.076 nan 8.300 nan 0.000 0.486 158 L N -0.532 120.783 121.223 0.153 0.000 2.027 158 L HA -0.166 4.132 4.340 -0.071 0.000 0.206 158 L C 2.730 179.556 176.870 -0.074 0.000 1.074 158 L CA 1.204 56.070 54.840 0.044 0.000 0.745 158 L CB -1.090 40.976 42.059 0.012 0.000 0.898 158 L HN 0.146 nan 8.230 nan 0.000 0.433 159 A N -0.728 121.985 122.820 -0.179 0.000 1.930 159 A HA -0.273 4.005 4.320 -0.071 0.000 0.217 159 A C 2.205 179.715 177.584 -0.123 0.000 1.175 159 A CA 1.357 53.169 52.037 -0.375 0.000 0.627 159 A CB -0.878 17.526 19.000 -0.992 0.000 0.815 159 A HN 0.477 nan 8.150 nan 0.000 0.443 160 Y N 1.190 121.419 120.300 -0.119 0.000 2.114 160 Y HA -0.289 4.222 4.550 -0.065 0.000 0.282 160 Y C 2.024 177.857 175.900 -0.112 0.000 1.165 160 Y CA 2.245 60.206 58.100 -0.233 0.000 1.148 160 Y CB -0.506 37.261 38.460 -1.155 0.000 0.972 160 Y HN 0.448 nan 8.280 nan 0.000 0.504 161 D N -0.030 120.251 120.400 -0.198 0.000 2.092 161 D HA -0.230 4.367 4.640 -0.071 0.000 0.193 161 D C 2.082 178.310 176.300 -0.119 0.000 0.994 161 D CA 1.846 55.786 54.000 -0.100 0.000 0.828 161 D CB -0.480 40.383 40.800 0.105 0.000 0.963 161 D HN 0.386 nan 8.370 nan 0.000 0.450 162 I N 0.063 120.579 120.570 -0.089 0.000 2.252 162 I HA -0.133 3.994 4.170 -0.071 0.000 0.245 162 I C 2.141 178.251 176.117 -0.012 0.000 1.102 162 I CA 1.002 62.299 61.300 -0.005 0.000 1.385 162 I CB -0.233 37.754 38.000 -0.022 0.000 1.064 162 I HN 0.147 nan 8.210 nan 0.000 0.414 163 L N -0.319 120.796 121.223 -0.180 0.000 2.093 163 L HA -0.203 4.094 4.340 -0.071 0.000 0.208 163 L C 2.185 179.043 176.870 -0.019 0.000 1.085 163 L CA 1.621 56.380 54.840 -0.135 0.000 0.755 163 L CB -0.770 41.200 42.059 -0.147 0.000 0.904 163 L HN 0.257 nan 8.230 nan 0.000 0.435 164 D N -0.159 120.140 120.400 -0.169 0.000 2.092 164 D HA -0.227 4.371 4.640 -0.071 0.000 0.193 164 D C 2.282 178.650 176.300 0.112 0.000 0.994 164 D CA 1.431 55.382 54.000 -0.082 0.000 0.828 164 D CB 0.076 40.641 40.800 -0.391 0.000 0.963 164 D HN 0.254 nan 8.370 nan 0.000 0.450 165 Q N -1.238 118.630 119.800 0.114 0.000 2.096 165 Q HA -0.201 4.097 4.340 -0.071 0.000 0.204 165 Q C 2.135 178.296 176.000 0.269 0.000 0.982 165 Q CA 1.216 57.140 55.803 0.202 0.000 0.850 165 Q CB -0.264 28.557 28.738 0.138 0.000 0.901 165 Q HN 0.509 nan 8.270 nan 0.000 0.422 166 Y N -0.436 119.965 120.300 0.169 0.000 2.293 166 Y HA -0.189 4.318 4.550 -0.072 0.000 0.291 166 Y C 2.221 178.276 175.900 0.258 0.000 1.137 166 Y CA 1.340 59.548 58.100 0.179 0.000 1.202 166 Y CB -0.269 38.245 38.460 0.089 0.000 0.990 166 Y HN 0.318 nan 8.280 nan 0.000 0.537 167 H N -0.554 118.666 119.070 0.249 0.000 2.457 167 H HA -0.120 4.394 4.556 -0.071 0.000 0.294 167 H C 1.901 177.347 175.328 0.197 0.000 1.064 167 H CA 1.224 57.386 56.048 0.191 0.000 1.330 167 H CB 0.052 29.893 29.762 0.132 0.000 1.395 167 H HN 0.327 nan 8.280 nan 0.000 0.541 168 I N -0.394 120.291 120.570 0.191 0.000 2.235 168 I HA -0.228 3.899 4.170 -0.071 0.000 0.241 168 I C 2.228 178.514 176.117 0.281 0.000 1.085 168 I CA 0.723 62.159 61.300 0.226 0.000 1.378 168 I CB -0.331 37.908 38.000 0.397 0.000 1.076 168 I HN 0.165 nan 8.210 nan 0.000 0.415 169 F N 1.362 121.350 119.950 0.063 0.000 2.102 169 F HA -0.124 4.360 4.527 -0.071 0.000 0.298 169 F C 1.361 177.084 175.800 -0.130 0.000 1.105 169 F CA 1.296 59.108 58.000 -0.313 0.000 1.239 169 F CB 0.350 38.982 39.000 -0.614 0.000 0.991 169 F HN -0.073 nan 8.300 nan 0.000 0.474 170 E N 0.476 120.788 120.200 0.188 0.000 2.675 170 E HA 0.240 4.547 4.350 -0.071 0.000 0.236 170 E C -2.015 174.688 176.600 0.172 0.000 1.059 170 E CA -2.979 53.504 56.400 0.139 0.000 0.775 170 E CB 0.688 30.536 29.700 0.248 0.000 1.356 170 E HN 0.016 nan 8.360 nan 0.000 0.403 171 P HA -0.172 nan 4.420 nan 0.000 0.220 171 P C 0.771 178.193 177.300 0.204 0.000 1.144 171 P CA 0.947 64.100 63.100 0.088 0.000 0.800 171 P CB 0.557 32.258 31.700 0.001 0.000 0.772 172 K N -0.651 119.843 120.400 0.158 0.000 2.361 172 K HA 0.046 4.324 4.320 -0.071 0.000 0.194 172 K C 2.068 178.768 176.600 0.167 0.000 1.032 172 K CA 0.474 56.847 56.287 0.144 0.000 1.048 172 K CB -1.314 31.236 32.500 0.084 0.000 0.842 172 K HN 0.296 nan 8.250 nan 0.000 0.526 173 C N 0.085 119.513 119.300 0.213 0.000 2.398 173 C HA -0.072 4.346 4.460 -0.071 0.000 0.282 173 C C 1.909 177.071 174.990 0.286 0.000 1.275 173 C CA 0.364 59.525 59.018 0.238 0.000 1.797 173 C CB -1.148 26.745 27.740 0.254 0.000 1.991 173 C HN 0.195 nan 8.230 nan 0.000 0.505 174 L N 0.727 122.091 121.223 0.235 0.000 2.640 174 L HA 0.203 4.500 4.340 -0.071 0.000 0.230 174 L C 2.038 178.985 176.870 0.128 0.000 1.123 174 L CA 1.011 55.990 54.840 0.232 0.000 0.900 174 L CB -0.591 41.495 42.059 0.045 0.000 1.146 174 L HN 0.281 nan 8.230 nan 0.000 0.484 175 D N 0.294 120.731 120.400 0.060 0.000 2.182 175 D HA -0.174 4.424 4.640 -0.071 0.000 0.201 175 D C 1.944 178.157 176.300 -0.144 0.000 0.986 175 D CA 1.462 55.450 54.000 -0.020 0.000 0.847 175 D CB 0.297 41.099 40.800 0.004 0.000 0.942 175 D HN 0.377 nan 8.370 nan 0.000 0.467 176 A N 0.040 122.653 122.820 -0.345 0.000 2.206 176 A HA -0.010 4.268 4.320 -0.071 0.000 0.211 176 A C 0.337 177.345 177.584 -0.960 0.000 1.158 176 A CA 0.277 51.880 52.037 -0.723 0.000 0.761 176 A CB -0.260 18.146 19.000 -0.990 0.000 0.801 176 A HN 0.077 nan 8.150 nan 0.000 0.473 177 F N -0.889 119.066 119.950 0.009 0.000 2.550 177 F HA 0.351 4.835 4.527 -0.071 0.000 0.348 177 F C -2.000 173.803 175.800 0.005 0.000 1.219 177 F CA -2.546 55.459 58.000 0.008 0.000 1.203 177 F CB 0.974 39.986 39.000 0.020 0.000 1.436 177 F HN -0.025 nan 8.300 nan 0.000 0.541 178 P HA -0.216 nan 4.420 nan 0.000 0.216 178 P C 1.482 178.822 177.300 0.067 0.000 1.150 178 P CA 1.561 64.692 63.100 0.052 0.000 0.843 178 P CB 0.164 31.871 31.700 0.012 0.000 0.787 179 N N 0.088 118.832 118.700 0.073 0.000 2.289 179 N HA -0.133 4.565 4.740 -0.071 0.000 0.184 179 N C 1.615 177.177 175.510 0.087 0.000 1.016 179 N CA 1.251 54.326 53.050 0.041 0.000 0.872 179 N CB -1.409 37.076 38.487 -0.003 0.000 0.973 179 N HN 0.230 nan 8.380 nan 0.000 0.433 180 L N -0.002 121.301 121.223 0.134 0.000 2.095 180 L HA 0.039 4.337 4.340 -0.071 0.000 0.204 180 L C 2.442 179.420 176.870 0.179 0.000 1.080 180 L CA 0.941 55.890 54.840 0.181 0.000 0.759 180 L CB -0.281 41.871 42.059 0.155 0.000 0.914 180 L HN 0.103 nan 8.230 nan 0.000 0.439 181 K N -0.001 120.464 120.400 0.107 0.000 2.057 181 K HA -0.166 4.111 4.320 -0.071 0.000 0.207 181 K C 1.663 178.304 176.600 0.068 0.000 1.049 181 K CA 1.418 57.738 56.287 0.055 0.000 0.931 181 K CB -0.097 32.418 32.500 0.025 0.000 0.714 181 K HN 0.214 nan 8.250 nan 0.000 0.440 182 D N 0.244 120.685 120.400 0.067 0.000 2.144 182 D HA -0.148 4.450 4.640 -0.071 0.000 0.200 182 D C 1.576 177.896 176.300 0.034 0.000 0.978 182 D CA 0.791 54.811 54.000 0.034 0.000 0.833 182 D CB -0.145 40.657 40.800 0.003 0.000 0.961 182 D HN 0.103 nan 8.370 nan 0.000 0.470 183 F N 1.379 121.314 119.950 -0.025 0.000 2.146 183 F HA -0.079 4.405 4.527 -0.071 0.000 0.298 183 F C 2.012 177.900 175.800 0.146 0.000 1.096 183 F CA 1.030 59.031 58.000 0.001 0.000 1.275 183 F CB -0.291 38.717 39.000 0.013 0.000 1.008 183 F HN -0.136 nan 8.300 nan 0.000 0.480 184 L N 0.197 121.427 121.223 0.012 0.000 2.079 184 L HA -0.205 4.092 4.340 -0.071 0.000 0.210 184 L C 2.788 179.697 176.870 0.065 0.000 1.081 184 L CA 1.255 56.137 54.840 0.070 0.000 0.752 184 L CB -1.398 40.760 42.059 0.165 0.000 0.896 184 L HN 0.312 nan 8.230 nan 0.000 0.433 185 A N -0.054 122.780 122.820 0.023 0.000 1.929 185 A HA -0.187 4.091 4.320 -0.071 0.000 0.216 185 A C 2.478 180.045 177.584 -0.028 0.000 1.176 185 A CA 1.261 53.308 52.037 0.016 0.000 0.628 185 A CB -0.467 18.541 19.000 0.013 0.000 0.816 185 A HN 0.322 nan 8.150 nan 0.000 0.444 186 R N -1.747 118.701 120.500 -0.087 0.000 2.075 186 R HA -0.104 4.193 4.340 -0.071 0.000 0.232 186 R C 1.935 178.225 176.300 -0.017 0.000 1.126 186 R CA 1.622 57.660 56.100 -0.102 0.000 0.963 186 R CB -0.395 29.754 30.300 -0.253 0.000 0.858 186 R HN 0.476 nan 8.270 nan 0.000 0.435 187 F N 1.914 121.706 119.950 -0.263 0.000 2.084 187 F HA -0.103 4.385 4.527 -0.064 0.000 0.296 187 F C 1.951 177.555 175.800 -0.327 0.000 1.111 187 F CA 1.708 59.519 58.000 -0.314 0.000 1.224 187 F CB -0.046 38.565 39.000 -0.648 0.000 0.991 187 F HN 0.058 nan 8.300 nan 0.000 0.471 188 E N -0.408 119.750 120.200 -0.071 0.000 2.267 188 E HA -0.179 4.129 4.350 -0.071 0.000 0.197 188 E C 2.197 178.740 176.600 -0.095 0.000 0.998 188 E CA 0.848 57.202 56.400 -0.076 0.000 0.830 188 E CB -0.530 29.197 29.700 0.045 0.000 0.751 188 E HN 0.573 nan 8.360 nan 0.000 0.491 189 G N 0.567 109.316 108.800 -0.084 0.000 2.880 189 G HA2 0.040 3.957 3.960 -0.071 0.000 0.209 189 G HA3 0.040 3.957 3.960 -0.071 0.000 0.209 189 G C 0.602 175.464 174.900 -0.063 0.000 1.157 189 G CA -0.309 44.758 45.100 -0.055 0.000 0.779 189 G HN 0.008 nan 8.290 nan 0.000 0.539 190 L N 0.863 122.007 121.223 -0.132 0.000 2.490 190 L HA 0.088 4.386 4.340 -0.071 0.000 0.274 190 L C 1.950 178.788 176.870 -0.053 0.000 1.201 190 L CA -0.489 54.295 54.840 -0.093 0.000 0.869 190 L CB 0.743 42.668 42.059 -0.224 0.000 1.123 190 L HN 0.007 nan 8.230 nan 0.000 0.484 191 K N 2.373 122.766 120.400 -0.010 0.000 2.015 191 K HA -0.212 4.066 4.320 -0.071 0.000 0.216 191 K C 1.788 178.383 176.600 -0.009 0.000 1.052 191 K CA 1.796 58.075 56.287 -0.013 0.000 0.937 191 K CB 0.049 32.538 32.500 -0.018 0.000 0.719 191 K HN 0.516 nan 8.250 nan 0.000 0.446 192 K N 0.409 120.807 120.400 -0.003 0.000 2.209 192 K HA -0.088 4.190 4.320 -0.071 0.000 0.204 192 K C 2.084 178.719 176.600 0.058 0.000 1.048 192 K CA 0.697 56.992 56.287 0.013 0.000 0.940 192 K CB -0.094 32.385 32.500 -0.036 0.000 0.729 192 K HN 0.216 nan 8.250 nan 0.000 0.451 193 I N 0.345 120.925 120.570 0.018 0.000 2.233 193 I HA -0.163 3.965 4.170 -0.071 0.000 0.243 193 I C 2.464 178.596 176.117 0.024 0.000 1.093 193 I CA 0.910 62.214 61.300 0.008 0.000 1.380 193 I CB -1.259 36.592 38.000 -0.248 0.000 1.067 193 I HN 0.059 nan 8.210 nan 0.000 0.413 194 S N 0.855 116.537 115.700 -0.030 0.000 2.353 194 S HA -0.195 4.232 4.470 -0.071 0.000 0.222 194 S C 2.248 176.834 174.600 -0.024 0.000 1.035 194 S CA 1.795 59.971 58.200 -0.040 0.000 1.025 194 S CB -0.210 62.970 63.200 -0.034 0.000 0.902 194 S HN 0.505 nan 8.310 nan 0.000 0.440 195 A N -0.016 122.813 122.820 0.014 0.000 1.908 195 A HA -0.126 4.151 4.320 -0.071 0.000 0.218 195 A C 2.029 179.657 177.584 0.073 0.000 1.181 195 A CA 1.934 53.991 52.037 0.033 0.000 0.627 195 A CB -1.144 17.880 19.000 0.040 0.000 0.818 195 A HN 0.766 nan 8.150 nan 0.000 0.445 196 Y N 0.303 120.594 120.300 -0.014 0.000 2.181 196 Y HA -0.142 4.375 4.550 -0.056 0.000 0.288 196 Y C 2.144 178.021 175.900 -0.038 0.000 1.146 196 Y CA 1.986 60.103 58.100 0.028 0.000 1.164 196 Y CB -0.395 38.117 38.460 0.087 0.000 0.982 196 Y HN 0.287 nan 8.280 nan 0.000 0.515 197 M N 0.033 119.442 119.600 -0.318 0.000 2.539 197 M HA -0.156 4.282 4.480 -0.071 0.000 0.261 197 M C 1.173 177.167 176.300 -0.510 0.000 1.069 197 M CA 1.551 56.373 55.300 -0.796 0.000 1.081 197 M CB -0.113 32.084 32.600 -0.672 0.000 1.412 197 M HN 0.141 nan 8.290 nan 0.000 0.482 198 K N -0.196 120.059 120.400 -0.241 0.000 2.373 198 K HA 0.123 4.400 4.320 -0.071 0.000 0.202 198 K C 0.672 177.233 176.600 -0.065 0.000 1.025 198 K CA -0.103 56.112 56.287 -0.120 0.000 1.115 198 K CB 0.489 32.949 32.500 -0.066 0.000 0.858 198 K HN 0.266 nan 8.250 nan 0.000 0.525 199 S N -0.115 115.536 115.700 -0.082 0.000 2.707 199 S HA 0.105 4.533 4.470 -0.071 0.000 0.276 199 S C 1.259 175.865 174.600 0.010 0.000 1.179 199 S CA -0.408 57.785 58.200 -0.010 0.000 0.992 199 S CB 1.608 64.841 63.200 0.055 0.000 1.030 199 S HN 0.129 nan 8.310 nan 0.000 0.554 200 S N 0.356 116.078 115.700 0.036 0.000 2.522 200 S HA 0.036 4.463 4.470 -0.071 0.000 0.227 200 S C 1.403 176.040 174.600 0.061 0.000 0.986 200 S CA -0.128 58.097 58.200 0.041 0.000 0.929 200 S CB -0.474 62.745 63.200 0.033 0.000 0.769 200 S HN 0.771 nan 8.310 nan 0.000 0.529 201 R N -0.489 120.067 120.500 0.093 0.000 2.275 201 R HA 0.202 4.500 4.340 -0.071 0.000 0.199 201 R C -0.041 176.338 176.300 0.133 0.000 0.989 201 R CA -0.039 56.160 56.100 0.165 0.000 1.016 201 R CB -0.287 30.202 30.300 0.315 0.000 0.918 201 R HN 0.494 nan 8.270 nan 0.000 0.473 202 Y N 1.866 122.036 120.300 -0.216 0.000 2.632 202 Y HA 0.022 4.528 4.550 -0.073 0.000 0.329 202 Y C -0.020 175.839 175.900 -0.068 0.000 1.174 202 Y CA 0.200 58.109 58.100 -0.318 0.000 1.469 202 Y CB 0.391 38.564 38.460 -0.477 0.000 1.242 202 Y HN -0.019 nan 8.280 nan 0.000 0.540 203 L N 7.354 128.282 121.223 -0.492 0.000 2.488 203 L HA 0.186 4.483 4.340 -0.071 0.000 0.250 203 L C 0.685 177.174 176.870 -0.635 0.000 1.280 203 L CA 0.048 54.646 54.840 -0.403 0.000 0.929 203 L CB 0.495 42.486 42.059 -0.114 0.000 1.200 203 L HN 0.896 nan 8.230 nan 0.000 0.495 204 S N 0.278 115.462 115.700 -0.861 0.000 2.414 204 S HA 0.016 4.444 4.470 -0.071 0.000 0.227 204 S C 0.805 175.171 174.600 -0.389 0.000 1.022 204 S CA 0.854 58.658 58.200 -0.660 0.000 0.958 204 S CB -0.105 62.910 63.200 -0.310 0.000 0.797 204 S HN 0.682 nan 8.310 nan 0.000 0.493 205 T N -1.433 112.947 114.554 -0.290 0.000 2.843 205 T HA 0.682 4.990 4.350 -0.071 0.000 0.302 205 T C -3.433 171.150 174.700 -0.194 0.000 1.232 205 T CA -1.835 60.117 62.100 -0.247 0.000 1.009 205 T CB 1.497 70.237 68.868 -0.213 0.000 1.254 205 T HN 0.015 nan 8.240 nan 0.000 0.504 206 P HA 0.447 nan 4.420 nan 0.000 0.275 206 P C 0.605 177.721 177.300 -0.307 0.000 1.266 206 P CA -0.683 62.260 63.100 -0.261 0.000 0.793 206 P CB 0.934 32.503 31.700 -0.218 0.000 1.074 207 I N -1.741 118.555 120.570 -0.457 0.000 2.628 207 I HA 0.050 4.177 4.170 -0.071 0.000 0.255 207 I C 0.595 176.355 176.117 -0.595 0.000 1.119 207 I CA 0.902 61.828 61.300 -0.623 0.000 1.448 207 I CB -0.114 37.293 38.000 -0.988 0.000 1.133 207 I HN 0.117 nan 8.210 nan 0.000 0.438 208 F N 0.583 120.412 119.950 -0.202 0.000 2.575 208 F HA 0.355 4.841 4.527 -0.068 0.000 0.330 208 F C 0.819 176.501 175.800 -0.197 0.000 1.056 208 F CA -1.195 56.730 58.000 -0.125 0.000 0.964 208 F CB 0.993 39.890 39.000 -0.171 0.000 1.258 208 F HN -0.210 nan 8.300 nan 0.000 0.484 209 S N -0.196 115.521 115.700 0.028 0.000 2.585 209 S HA 0.169 4.597 4.470 -0.071 0.000 0.273 209 S C 0.719 175.191 174.600 -0.214 0.000 1.339 209 S CA -0.865 57.241 58.200 -0.157 0.000 1.028 209 S CB 0.667 63.705 63.200 -0.271 0.000 0.906 209 S HN 0.665 nan 8.310 nan 0.000 0.528 210 K N 0.501 120.794 120.400 -0.178 0.000 2.385 210 K HA -0.191 4.087 4.320 -0.071 0.000 0.202 210 K C 1.525 178.008 176.600 -0.196 0.000 1.044 210 K CA 1.288 57.507 56.287 -0.114 0.000 0.933 210 K CB -0.856 31.681 32.500 0.061 0.000 0.744 210 K HN 0.500 nan 8.250 nan 0.000 0.479 211 L N 0.856 121.848 121.223 -0.385 0.000 1.989 211 L HA -0.185 4.113 4.340 -0.071 0.000 0.211 211 L C 1.646 178.201 176.870 -0.524 0.000 1.071 211 L CA 0.898 55.458 54.840 -0.466 0.000 0.749 211 L CB -0.618 41.190 42.059 -0.418 0.000 0.890 211 L HN 0.258 nan 8.230 nan 0.000 0.431 212 A N -0.278 122.027 122.820 -0.859 0.000 2.339 212 A HA 0.016 4.294 4.320 -0.071 0.000 0.272 212 A C 0.590 177.827 177.584 -0.577 0.000 1.182 212 A CA 0.198 51.609 52.037 -1.043 0.000 0.819 212 A CB 0.096 18.396 19.000 -1.167 0.000 1.115 212 A HN 0.401 nan 8.150 nan 0.000 0.512 213 Q N -1.952 117.460 119.800 -0.647 0.000 2.135 213 Q HA 0.246 4.544 4.340 -0.071 0.000 0.231 213 Q C -1.075 174.646 176.000 -0.466 0.000 0.817 213 Q CA 0.123 55.650 55.803 -0.460 0.000 1.073 213 Q CB 0.555 29.101 28.738 -0.321 0.000 1.176 213 Q HN 0.645 nan 8.270 nan 0.000 0.478 214 W N 0.042 120.975 121.300 -0.611 0.000 3.464 214 W HA 0.339 4.956 4.660 -0.071 0.000 0.292 214 W C -0.086 176.392 176.519 -0.068 0.000 1.262 214 W CA -0.337 56.848 57.345 -0.266 0.000 1.202 214 W CB 0.589 29.945 29.460 -0.173 0.000 1.334 214 W HN -0.025 nan 8.180 nan 0.000 0.561 215 S N 2.954 117.968 115.700 -1.143 0.000 3.486 215 S HA -0.316 4.111 4.470 -0.071 0.000 0.371 215 S C 0.625 174.923 174.600 -0.503 0.000 1.001 215 S CA 1.840 59.393 58.200 -1.078 0.000 1.164 215 S CB -1.655 60.438 63.200 -1.844 0.000 0.911 215 S HN 0.824 nan 8.310 nan 0.000 0.472 216 N N -0.184 118.318 118.700 -0.329 0.000 2.230 216 N HA 0.125 4.823 4.740 -0.071 0.000 0.202 216 N C 0.107 175.519 175.510 -0.164 0.000 1.119 216 N CA -0.292 52.626 53.050 -0.222 0.000 0.851 216 N CB 0.228 38.574 38.487 -0.236 0.000 0.990 216 N HN 0.783 nan 8.380 nan 0.000 0.497 217 K N 0.000 120.301 120.400 -0.165 0.000 2.780 217 K HA 0.000 4.278 4.320 -0.071 0.000 0.191 217 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 217 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543