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 1h4l_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKYEKLEKIX XXXYGTVFKA KNRETHEIVA LKRVRLDXXX XGVPSSALRE DATA SEQUENCE ICLLKELKHK NIVRLHDVLH SDKKLTLVFE FCDQDLKKYF DSCNGDLDPE DATA SEQUENCE IVKSFLFQLL KGLGFCHSRN VLHRDLKPQN LLINRNGELK LADFGLARAF DATA SEQUENCE GIPVRCYSAE VVTLWYRPPD VLFGAKLYST SIDMWSAGCI FAELANAARP DATA SEQUENCE LFPGNDVDDQ LKRIFRLLGT PTEEQWPSMT KLPDYKPYPM YPATTSLVNV DATA SEQUENCE VPKLNATGRD LLQNLLKCNP VQRISAEEAL QHPYFS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.007 176.000 0.011 0.000 1.003 2 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 2 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 3 K N 0.707 121.071 120.400 -0.060 0.000 2.504 3 K HA 0.235 4.555 4.320 0.000 0.000 0.199 3 K C -1.030 175.302 176.600 -0.446 0.000 1.028 3 K CA 0.204 56.337 56.287 -0.256 0.000 1.164 3 K CB 0.262 32.551 32.500 -0.353 0.000 0.877 3 K HN 0.114 nan 8.250 nan 0.000 0.508 4 Y N 0.350 120.635 120.300 -0.024 0.000 2.509 4 Y HA 0.226 4.776 4.550 -0.001 0.000 0.341 4 Y C -0.074 175.808 175.900 -0.030 0.000 1.038 4 Y CA -1.220 56.867 58.100 -0.022 0.000 1.089 4 Y CB 1.590 40.037 38.460 -0.023 0.000 1.241 4 Y HN -0.067 nan 8.280 nan 0.000 0.468 5 E N 3.123 123.405 120.200 0.138 0.000 2.489 5 E HA 0.240 4.590 4.350 0.000 0.000 0.232 5 E C -0.992 175.641 176.600 0.055 0.000 0.990 5 E CA -0.544 55.894 56.400 0.063 0.000 0.768 5 E CB 0.391 30.113 29.700 0.036 0.000 1.270 5 E HN 0.570 nan 8.360 nan 0.000 0.423 6 K N 2.551 122.963 120.400 0.020 0.000 2.508 6 K HA 0.039 4.359 4.320 0.000 0.000 0.273 6 K C 0.171 176.796 176.600 0.041 0.000 0.964 6 K CA 0.746 57.035 56.287 0.002 0.000 0.948 6 K CB 0.557 33.001 32.500 -0.093 0.000 0.917 6 K HN 0.479 nan 8.250 nan 0.000 0.512 7 L N -0.083 121.189 121.223 0.081 0.000 3.091 7 L HA 0.182 4.523 4.340 0.000 0.000 0.230 7 L C -0.585 176.357 176.870 0.120 0.000 1.556 7 L CA -1.082 53.803 54.840 0.075 0.000 1.607 7 L CB 0.341 42.424 42.059 0.040 0.000 1.757 7 L HN 0.636 nan 8.230 nan 0.000 0.515 8 E N 1.841 122.098 120.200 0.095 0.000 2.465 8 E HA 0.125 4.475 4.350 0.000 0.000 0.260 8 E C -0.972 175.720 176.600 0.153 0.000 0.980 8 E CA -0.241 56.222 56.400 0.106 0.000 0.927 8 E CB 0.031 29.778 29.700 0.079 0.000 0.934 8 E HN 0.349 nan 8.360 nan 0.000 0.459 9 K N 3.796 124.285 120.400 0.148 0.000 2.183 9 K HA 0.424 4.744 4.320 0.000 0.000 0.274 9 K C -0.637 175.951 176.600 -0.020 0.000 1.009 9 K CA -0.660 55.683 56.287 0.093 0.000 0.888 9 K CB 1.017 33.529 32.500 0.020 0.000 1.078 9 K HN 0.512 nan 8.250 nan 0.000 0.459 16 G N 0.220 109.165 108.800 0.242 0.000 2.268 16 G HA2 0.270 4.230 3.960 0.000 0.000 0.330 16 G HA3 0.270 4.230 3.960 0.000 0.000 0.330 16 G C 0.171 175.100 174.900 0.048 0.000 1.413 16 G CA 0.540 45.715 45.100 0.125 0.000 1.094 16 G HN 0.621 nan 8.290 nan 0.000 0.581 17 T N -1.836 112.702 114.554 -0.027 0.000 2.904 17 T HA 0.423 4.773 4.350 0.000 0.000 0.290 17 T C -0.267 174.249 174.700 -0.306 0.000 1.018 17 T CA -0.623 61.313 62.100 -0.272 0.000 1.075 17 T CB 0.920 69.441 68.868 -0.579 0.000 0.986 17 T HN 0.379 nan 8.240 nan 0.000 0.523 18 V N 5.410 125.120 119.914 -0.339 0.000 2.357 18 V HA 0.534 4.654 4.120 0.000 0.000 0.284 18 V C -0.771 175.207 176.094 -0.193 0.000 1.018 18 V CA -0.745 61.488 62.300 -0.112 0.000 0.841 18 V CB 0.426 32.231 31.823 -0.029 0.000 0.991 18 V HN 0.782 nan 8.190 nan 0.000 0.437 19 F N 2.544 122.547 119.950 0.088 0.000 2.507 19 F HA 0.608 5.135 4.527 0.001 0.000 0.327 19 F C 0.298 176.172 175.800 0.124 0.000 1.068 19 F CA -1.135 56.919 58.000 0.090 0.000 0.965 19 F CB 1.411 40.447 39.000 0.061 0.000 1.192 19 F HN 0.306 nan 8.300 nan 0.000 0.476 20 K N 1.250 121.843 120.400 0.322 0.000 2.098 20 K HA 0.831 5.151 4.320 0.000 0.000 0.257 20 K C -0.977 175.703 176.600 0.135 0.000 0.999 20 K CA -0.328 56.086 56.287 0.212 0.000 0.924 20 K CB 1.068 33.621 32.500 0.089 0.000 1.028 20 K HN 0.907 nan 8.250 nan 0.000 0.466 21 A N 2.445 125.305 122.820 0.066 0.000 2.601 21 A HA 0.412 4.732 4.320 0.000 0.000 0.291 21 A C -1.796 175.833 177.584 0.075 0.000 1.075 21 A CA -0.857 51.228 52.037 0.079 0.000 0.671 21 A CB 1.378 20.446 19.000 0.113 0.000 1.277 21 A HN 0.695 nan 8.150 nan 0.000 0.417 22 K N -0.053 120.407 120.400 0.099 0.000 2.259 22 K HA 0.410 4.730 4.320 0.000 0.000 0.249 22 K C 0.272 176.940 176.600 0.114 0.000 0.942 22 K CA -0.527 55.809 56.287 0.082 0.000 0.816 22 K CB 1.574 34.102 32.500 0.046 0.000 1.155 22 K HN 0.684 nan 8.250 nan 0.000 0.428 23 N N 2.170 120.902 118.700 0.054 0.000 2.457 23 N HA -0.129 4.611 4.740 0.000 0.000 0.180 23 N C 0.777 176.221 175.510 -0.110 0.000 1.050 23 N CA 1.305 54.302 53.050 -0.089 0.000 0.906 23 N CB -0.015 38.402 38.487 -0.117 0.000 0.968 23 N HN 0.811 nan 8.380 nan 0.000 0.445 24 R N -0.999 119.497 120.500 -0.007 0.000 4.183 24 R HA -0.366 3.974 4.340 0.000 0.000 0.408 24 R C 1.134 177.434 176.300 -0.001 0.000 0.870 24 R CA 2.309 58.412 56.100 0.006 0.000 1.788 24 R CB -1.747 28.540 30.300 -0.022 0.000 2.415 24 R HN 0.424 nan 8.270 nan 0.000 0.490 25 E N 0.530 120.700 120.200 -0.051 0.000 2.400 25 E HA -0.014 4.336 4.350 0.000 0.000 0.195 25 E C 0.816 177.419 176.600 0.005 0.000 1.012 25 E CA 1.292 57.665 56.400 -0.044 0.000 0.875 25 E CB 0.470 30.109 29.700 -0.102 0.000 0.859 25 E HN 0.693 nan 8.360 nan 0.000 0.498 26 T N -2.361 112.198 114.554 0.009 0.000 3.186 26 T HA -0.011 4.339 4.350 0.000 0.000 0.292 26 T C 0.459 175.050 174.700 -0.181 0.000 0.915 26 T CA 0.202 62.294 62.100 -0.014 0.000 0.902 26 T CB -0.172 68.620 68.868 -0.127 0.000 1.192 26 T HN 0.348 nan 8.240 nan 0.000 0.563 27 H N 0.642 119.679 119.070 -0.055 0.000 2.740 27 H HA -0.186 4.370 4.556 0.000 0.000 0.306 27 H C -0.236 175.079 175.328 -0.022 0.000 1.096 27 H CA 1.329 57.355 56.048 -0.036 0.000 1.155 27 H CB -2.121 27.623 29.762 -0.031 0.000 1.367 27 H HN 0.793 nan 8.280 nan 0.000 0.387 28 E N 0.495 120.577 120.200 -0.197 0.000 2.349 28 E HA 0.509 4.859 4.350 0.000 0.000 0.265 28 E C 0.269 176.859 176.600 -0.017 0.000 1.064 28 E CA -0.707 55.605 56.400 -0.146 0.000 0.886 28 E CB 0.786 30.399 29.700 -0.144 0.000 1.036 28 E HN 0.417 nan 8.360 nan 0.000 0.413 29 I N 4.495 125.067 120.570 0.004 0.000 2.353 29 I HA 0.215 4.385 4.170 0.000 0.000 0.293 29 I C 0.261 176.459 176.117 0.136 0.000 0.992 29 I CA -0.604 60.702 61.300 0.010 0.000 1.268 29 I CB 1.127 39.048 38.000 -0.132 0.000 1.387 29 I HN 0.353 nan 8.210 nan 0.000 0.478 30 V N 2.952 122.973 119.914 0.178 0.000 3.145 30 V HA 0.993 5.113 4.120 0.000 0.000 0.311 30 V C -0.583 175.707 176.094 0.326 0.000 1.238 30 V CA -0.812 61.664 62.300 0.293 0.000 1.066 30 V CB 1.854 33.840 31.823 0.271 0.000 1.144 30 V HN 0.770 nan 8.190 nan 0.000 0.465 31 A N 1.266 124.287 122.820 0.336 0.000 2.359 31 A HA 0.847 5.167 4.320 0.000 0.000 0.303 31 A C -1.433 176.309 177.584 0.264 0.000 1.066 31 A CA -0.483 51.763 52.037 0.348 0.000 0.730 31 A CB 1.267 20.476 19.000 0.348 0.000 1.211 31 A HN 0.837 nan 8.150 nan 0.000 0.439 32 L N 1.621 122.989 121.223 0.242 0.000 2.309 32 L HA 0.545 4.885 4.340 0.000 0.000 0.282 32 L C 0.369 177.433 176.870 0.324 0.000 1.036 32 L CA 0.023 54.979 54.840 0.193 0.000 0.806 32 L CB 1.517 43.626 42.059 0.083 0.000 1.220 32 L HN 0.719 nan 8.230 nan 0.000 0.429 33 K N 3.956 124.515 120.400 0.266 0.000 2.527 33 K HA 0.397 4.717 4.320 0.000 0.000 0.240 33 K C -0.789 175.926 176.600 0.192 0.000 0.989 33 K CA -0.542 55.905 56.287 0.267 0.000 0.985 33 K CB 0.553 33.258 32.500 0.342 0.000 1.221 33 K HN 0.495 nan 8.250 nan 0.000 0.458 34 R N 2.936 123.592 120.500 0.260 0.000 2.296 34 R HA 0.211 4.551 4.340 0.000 0.000 0.327 34 R C -0.321 176.064 176.300 0.142 0.000 1.137 34 R CA -0.596 55.614 56.100 0.183 0.000 1.020 34 R CB 0.883 31.324 30.300 0.235 0.000 1.110 34 R HN 0.167 nan 8.270 nan 0.000 0.499 35 V N 4.504 124.453 119.914 0.058 0.000 2.498 35 V HA 0.199 4.319 4.120 0.000 0.000 0.279 35 V C 0.799 176.918 176.094 0.041 0.000 1.048 35 V CA -0.607 61.713 62.300 0.035 0.000 0.967 35 V CB 1.039 32.788 31.823 -0.123 0.000 0.988 35 V HN 0.540 nan 8.190 nan 0.000 0.473 36 R N 4.406 124.946 120.500 0.067 0.000 2.441 36 R HA 0.391 4.731 4.340 0.000 0.000 0.284 36 R C 0.158 176.482 176.300 0.039 0.000 1.070 36 R CA -0.340 55.795 56.100 0.058 0.000 1.047 36 R CB 0.815 31.155 30.300 0.067 0.000 1.016 36 R HN 0.633 nan 8.270 nan 0.000 0.477 37 L N 1.920 123.162 121.223 0.031 0.000 2.791 37 L HA 0.158 4.498 4.340 0.000 0.000 0.239 37 L C 0.141 177.025 176.870 0.024 0.000 1.203 37 L CA -0.035 54.814 54.840 0.015 0.000 1.002 37 L CB -0.341 41.718 42.059 -0.001 0.000 1.295 37 L HN 0.649 nan 8.230 nan 0.000 0.504 44 V N 1.775 121.754 119.914 0.108 0.000 2.261 44 V HA -0.074 4.046 4.120 0.000 0.000 0.246 44 V C 0.391 176.612 176.094 0.212 0.000 1.047 44 V CA 2.667 65.091 62.300 0.207 0.000 1.015 44 V CB -0.946 30.994 31.823 0.196 0.000 0.642 44 V HN 0.222 nan 8.190 nan 0.000 0.446 45 P HA -0.160 nan 4.420 nan 0.000 0.215 45 P C 2.140 179.451 177.300 0.018 0.000 1.157 45 P CA 2.228 65.336 63.100 0.013 0.000 0.868 45 P CB -0.226 31.471 31.700 -0.005 0.000 0.788 46 S N -1.306 114.422 115.700 0.046 0.000 2.382 46 S HA -0.169 4.301 4.470 0.000 0.000 0.228 46 S C 2.244 176.890 174.600 0.077 0.000 1.027 46 S CA 1.702 59.929 58.200 0.045 0.000 0.991 46 S CB -1.535 61.692 63.200 0.045 0.000 0.823 46 S HN 0.106 nan 8.310 nan 0.000 0.469 47 S N 1.593 117.380 115.700 0.145 0.000 2.387 47 S HA 0.162 4.632 4.470 0.000 0.000 0.226 47 S C 2.128 176.868 174.600 0.233 0.000 1.026 47 S CA 0.966 59.295 58.200 0.214 0.000 0.972 47 S CB -0.869 62.499 63.200 0.279 0.000 0.814 47 S HN 0.778 nan 8.310 nan 0.000 0.477 48 A N 1.691 124.569 122.820 0.096 0.000 1.902 48 A HA 0.044 4.364 4.320 0.000 0.000 0.217 48 A C 2.201 179.721 177.584 -0.107 0.000 1.181 48 A CA 1.431 53.300 52.037 -0.281 0.000 0.623 48 A CB -0.845 17.818 19.000 -0.561 0.000 0.818 48 A HN 0.575 nan 8.150 nan 0.000 0.443 49 L N -1.255 119.934 121.223 -0.056 0.000 2.046 49 L HA -0.176 4.164 4.340 0.000 0.000 0.208 49 L C 2.813 179.680 176.870 -0.005 0.000 1.077 49 L CA 1.761 56.577 54.840 -0.041 0.000 0.747 49 L CB -0.454 41.585 42.059 -0.033 0.000 0.896 49 L HN 0.476 nan 8.230 nan 0.000 0.432 50 R N 0.383 120.902 120.500 0.032 0.000 2.081 50 R HA -0.221 4.119 4.340 0.000 0.000 0.235 50 R C 2.236 178.576 176.300 0.066 0.000 1.131 50 R CA 1.723 57.854 56.100 0.051 0.000 0.960 50 R CB -0.115 30.229 30.300 0.073 0.000 0.856 50 R HN 0.355 nan 8.270 nan 0.000 0.436 51 E N 0.465 120.723 120.200 0.097 0.000 2.058 51 E HA -0.222 4.128 4.350 0.000 0.000 0.194 51 E C 1.977 178.605 176.600 0.046 0.000 0.997 51 E CA 1.711 58.190 56.400 0.132 0.000 0.801 51 E CB -0.129 29.701 29.700 0.216 0.000 0.746 51 E HN 0.407 nan 8.360 nan 0.000 0.450 52 I N 0.685 121.251 120.570 -0.006 0.000 2.091 52 I HA -0.423 3.747 4.170 0.000 0.000 0.239 52 I C 2.729 178.816 176.117 -0.050 0.000 1.061 52 I CA 1.216 62.481 61.300 -0.058 0.000 1.317 52 I CB -0.503 37.448 38.000 -0.082 0.000 1.031 52 I HN 0.385 nan 8.210 nan 0.000 0.401 53 C N 0.768 120.050 119.300 -0.029 0.000 2.367 53 C HA -0.226 4.234 4.460 0.000 0.000 0.276 53 C C 2.776 177.750 174.990 -0.027 0.000 1.195 53 C CA 1.071 60.076 59.018 -0.022 0.000 1.756 53 C CB -1.162 26.575 27.740 -0.005 0.000 2.046 53 C HN 0.438 nan 8.230 nan 0.000 0.453 54 L N -0.423 120.790 121.223 -0.015 0.000 2.017 54 L HA -0.166 4.175 4.340 0.000 0.000 0.208 54 L C 2.544 179.345 176.870 -0.116 0.000 1.073 54 L CA 1.047 55.869 54.840 -0.030 0.000 0.745 54 L CB -0.786 41.294 42.059 0.035 0.000 0.894 54 L HN 0.279 nan 8.230 nan 0.000 0.432 55 L N 0.162 121.285 121.223 -0.167 0.000 2.083 55 L HA -0.200 4.141 4.340 0.000 0.000 0.209 55 L C 2.522 179.318 176.870 -0.123 0.000 1.083 55 L CA 1.686 56.394 54.840 -0.220 0.000 0.752 55 L CB -0.845 41.110 42.059 -0.173 0.000 0.899 55 L HN 0.203 nan 8.230 nan 0.000 0.433 56 K N -0.553 119.796 120.400 -0.084 0.000 2.152 56 K HA -0.155 4.166 4.320 0.000 0.000 0.206 56 K C 1.126 177.709 176.600 -0.029 0.000 1.048 56 K CA 1.028 57.282 56.287 -0.055 0.000 0.933 56 K CB -0.045 32.429 32.500 -0.044 0.000 0.721 56 K HN 0.298 nan 8.250 nan 0.000 0.447 57 E N 0.326 120.511 120.200 -0.024 0.000 2.444 57 E HA 0.111 4.461 4.350 0.000 0.000 0.191 57 E C -0.067 176.570 176.600 0.061 0.000 1.041 57 E CA 0.212 56.618 56.400 0.011 0.000 0.883 57 E CB 0.321 30.019 29.700 -0.003 0.000 1.024 57 E HN 0.243 nan 8.360 nan 0.000 0.470 58 L N 1.887 123.138 121.223 0.046 0.000 2.502 58 L HA 0.274 4.614 4.340 0.000 0.000 0.247 58 L C -0.309 176.617 176.870 0.094 0.000 1.180 58 L CA -0.513 54.425 54.840 0.162 0.000 0.956 58 L CB 0.586 42.655 42.059 0.016 0.000 1.282 58 L HN -0.387 nan 8.230 nan 0.000 0.470 59 K N 2.590 123.045 120.400 0.092 0.000 2.264 59 K HA 0.502 4.823 4.320 0.000 0.000 0.277 59 K C -0.836 175.610 176.600 -0.255 0.000 1.067 59 K CA -0.332 55.923 56.287 -0.054 0.000 0.900 59 K CB 1.554 34.039 32.500 -0.026 0.000 1.124 59 K HN 0.371 nan 8.250 nan 0.000 0.469 60 H N 1.391 120.227 119.070 -0.391 0.000 3.064 60 H HA 0.174 4.730 4.556 -0.000 0.000 0.352 60 H C -0.035 175.129 175.328 -0.273 0.000 1.260 60 H CA -0.380 55.350 56.048 -0.530 0.000 1.160 60 H CB 1.510 30.716 29.762 -0.927 0.000 1.879 60 H HN 0.381 nan 8.280 nan 0.000 0.544 61 K N 0.950 121.065 120.400 -0.475 0.000 2.362 61 K HA -0.007 4.313 4.320 0.000 0.000 0.200 61 K C 0.477 177.069 176.600 -0.013 0.000 1.046 61 K CA 0.665 56.823 56.287 -0.214 0.000 0.952 61 K CB 0.350 32.685 32.500 -0.274 0.000 0.753 61 K HN 0.340 nan 8.250 nan 0.000 0.466 62 N N 0.494 119.345 118.700 0.253 0.000 2.238 62 N HA 0.173 4.913 4.740 0.000 0.000 0.222 62 N C -0.400 175.146 175.510 0.060 0.000 1.133 62 N CA 0.234 53.364 53.050 0.133 0.000 0.854 62 N CB 0.895 39.450 38.487 0.112 0.000 1.041 62 N HN 0.099 nan 8.380 nan 0.000 0.510 63 I N 0.733 121.348 120.570 0.073 0.000 2.466 63 I HA 0.163 4.334 4.170 0.000 0.000 0.289 63 I C 0.100 176.238 176.117 0.035 0.000 1.026 63 I CA -0.908 60.438 61.300 0.075 0.000 1.078 63 I CB 2.916 40.960 38.000 0.074 0.000 1.249 63 I HN -0.283 nan 8.210 nan 0.000 0.429 64 V N 7.503 127.447 119.914 0.050 0.000 2.814 64 V HA 0.052 4.172 4.120 0.000 0.000 0.307 64 V C 0.467 176.585 176.094 0.041 0.000 1.089 64 V CA 0.378 62.695 62.300 0.029 0.000 1.212 64 V CB 0.395 32.220 31.823 0.004 0.000 0.912 64 V HN 0.680 nan 8.190 nan 0.000 0.497 65 R N 4.815 125.312 120.500 -0.005 0.000 2.410 65 R HA 0.491 4.831 4.340 0.000 0.000 0.288 65 R C -0.716 175.486 176.300 -0.163 0.000 1.051 65 R CA -0.702 55.337 56.100 -0.102 0.000 1.021 65 R CB 1.118 31.311 30.300 -0.179 0.000 1.032 65 R HN 0.630 nan 8.270 nan 0.000 0.481 66 L N 3.126 124.218 121.223 -0.219 0.000 2.283 66 L HA 0.254 4.594 4.340 0.000 0.000 0.281 66 L C 0.266 176.972 176.870 -0.272 0.000 1.033 66 L CA 0.143 54.743 54.840 -0.400 0.000 0.848 66 L CB 0.631 42.469 42.059 -0.369 0.000 1.226 66 L HN 0.666 nan 8.230 nan 0.000 0.429 67 H N 1.496 120.485 119.070 -0.134 0.000 2.363 67 H HA 0.136 4.691 4.556 -0.000 0.000 0.301 67 H C 0.018 175.304 175.328 -0.069 0.000 1.074 67 H CA 1.082 57.093 56.048 -0.063 0.000 1.354 67 H CB 0.506 30.267 29.762 -0.001 0.000 1.397 67 H HN 0.650 nan 8.280 nan 0.000 0.516 68 D N -1.293 119.111 120.400 0.007 0.000 2.692 68 D HA 0.295 4.935 4.640 0.000 0.000 0.303 68 D C -1.612 174.632 176.300 -0.092 0.000 1.278 68 D CA -0.571 53.422 54.000 -0.012 0.000 0.852 68 D CB 1.925 42.769 40.800 0.074 0.000 1.375 68 D HN -0.156 nan 8.370 nan 0.000 0.453 69 V N 1.159 121.039 119.914 -0.057 0.000 2.733 69 V HA 0.532 4.652 4.120 0.000 0.000 0.306 69 V C -0.624 175.461 176.094 -0.016 0.000 1.084 69 V CA -0.685 61.571 62.300 -0.073 0.000 0.905 69 V CB 1.665 33.437 31.823 -0.086 0.000 1.010 69 V HN 0.438 nan 8.190 nan 0.000 0.424 70 L N 3.444 124.662 121.223 -0.008 0.000 2.354 70 L HA 0.635 4.975 4.340 0.000 0.000 0.269 70 L C -0.413 176.509 176.870 0.087 0.000 1.005 70 L CA -0.659 54.204 54.840 0.039 0.000 0.819 70 L CB 2.115 44.197 42.059 0.038 0.000 1.311 70 L HN 0.788 nan 8.230 nan 0.000 0.423 71 H N 2.229 121.288 119.070 -0.018 0.000 2.736 71 H HA 0.507 5.062 4.556 -0.001 0.000 0.271 71 H C -1.313 174.010 175.328 -0.010 0.000 1.184 71 H CA -0.341 55.696 56.048 -0.018 0.000 1.378 71 H CB 1.103 30.855 29.762 -0.017 0.000 1.428 71 H HN 0.720 nan 8.280 nan 0.000 0.500 72 S N 3.396 119.108 115.700 0.021 0.000 2.548 72 S HA 0.237 4.707 4.470 0.000 0.000 0.276 72 S C -0.669 173.922 174.600 -0.016 0.000 1.129 72 S CA -0.807 57.346 58.200 -0.079 0.000 0.931 72 S CB 1.810 64.984 63.200 -0.044 0.000 1.068 72 S HN 0.693 nan 8.310 nan 0.000 0.480 73 D N 1.685 122.061 120.400 -0.042 0.000 2.835 73 D HA -0.131 4.509 4.640 0.000 0.000 0.230 73 D C -0.293 176.031 176.300 0.040 0.000 1.130 73 D CA 1.407 55.405 54.000 -0.002 0.000 0.738 73 D CB -1.686 39.115 40.800 0.002 0.000 1.090 73 D HN 0.981 nan 8.370 nan 0.000 0.433 74 K N -2.095 118.351 120.400 0.077 0.000 3.071 74 K HA -0.281 4.039 4.320 0.000 0.000 0.265 74 K C 0.219 176.889 176.600 0.117 0.000 1.060 74 K CA 1.179 57.543 56.287 0.128 0.000 0.767 74 K CB -0.991 31.554 32.500 0.076 0.000 1.241 74 K HN 0.431 nan 8.250 nan 0.000 0.486 75 K N 0.740 121.228 120.400 0.147 0.000 2.525 75 K HA 0.418 4.738 4.320 0.000 0.000 0.254 75 K C -0.928 175.730 176.600 0.096 0.000 0.934 75 K CA -0.710 55.634 56.287 0.094 0.000 0.802 75 K CB 1.425 33.965 32.500 0.066 0.000 1.295 75 K HN 0.027 nan 8.250 nan 0.000 0.433 76 L N 2.435 123.675 121.223 0.028 0.000 2.312 76 L HA 0.438 4.779 4.340 0.000 0.000 0.281 76 L C -0.304 176.555 176.870 -0.018 0.000 1.070 76 L CA -0.405 54.429 54.840 -0.010 0.000 0.805 76 L CB 1.851 43.859 42.059 -0.085 0.000 1.174 76 L HN 0.624 nan 8.230 nan 0.000 0.434 77 T N 4.369 118.905 114.554 -0.030 0.000 2.847 77 T HA 0.417 4.768 4.350 0.000 0.000 0.291 77 T C -0.245 174.395 174.700 -0.101 0.000 0.998 77 T CA -0.499 61.574 62.100 -0.045 0.000 0.967 77 T CB 1.050 69.881 68.868 -0.063 0.000 0.954 77 T HN 0.219 nan 8.240 nan 0.000 0.441 78 L N 3.926 125.086 121.223 -0.105 0.000 2.281 78 L HA 0.420 4.760 4.340 0.000 0.000 0.285 78 L C 0.014 176.718 176.870 -0.277 0.000 1.074 78 L CA -0.607 54.080 54.840 -0.255 0.000 0.817 78 L CB 1.118 43.032 42.059 -0.242 0.000 1.168 78 L HN 0.392 nan 8.230 nan 0.000 0.434 79 V N 5.158 124.864 119.914 -0.347 0.000 2.320 79 V HA 0.284 4.404 4.120 0.000 0.000 0.265 79 V C 0.163 176.101 176.094 -0.260 0.000 1.048 79 V CA -0.256 61.905 62.300 -0.233 0.000 0.865 79 V CB 0.308 32.034 31.823 -0.162 0.000 1.043 79 V HN 0.401 nan 8.190 nan 0.000 0.474 80 F N 2.654 122.591 119.950 -0.021 0.000 2.408 80 F HA 0.444 4.972 4.527 0.002 0.000 0.325 80 F C 1.084 176.861 175.800 -0.038 0.000 1.082 80 F CA -0.761 57.190 58.000 -0.082 0.000 1.032 80 F CB 1.054 40.029 39.000 -0.041 0.000 1.259 80 F HN 0.568 nan 8.300 nan 0.000 0.503 81 E N 0.818 121.056 120.200 0.064 0.000 2.392 81 E HA 0.174 4.525 4.350 0.000 0.000 0.256 81 E C -1.381 175.361 176.600 0.237 0.000 1.145 81 E CA -0.504 55.995 56.400 0.166 0.000 0.929 81 E CB 0.959 30.698 29.700 0.066 0.000 0.998 81 E HN 0.485 nan 8.360 nan 0.000 0.442 82 F N 0.950 120.977 119.950 0.128 0.000 2.397 82 F HA 0.434 4.961 4.527 -0.000 0.000 0.331 82 F C -0.982 174.848 175.800 0.050 0.000 1.090 82 F CA -0.550 57.502 58.000 0.087 0.000 1.065 82 F CB 1.170 40.225 39.000 0.092 0.000 1.184 82 F HN 0.491 nan 8.300 nan 0.000 0.499 83 C N 5.987 124.763 119.300 -0.873 0.000 2.482 83 C HA 0.245 4.705 4.460 0.000 0.000 0.317 83 C C 1.008 175.508 174.990 -0.817 0.000 1.197 83 C CA -0.904 57.775 59.018 -0.565 0.000 1.432 83 C CB 1.340 28.863 27.740 -0.361 0.000 2.062 83 C HN 0.878 nan 8.230 nan 0.000 0.471 84 D N 1.197 121.428 120.400 -0.282 0.000 2.133 84 D HA -0.144 4.496 4.640 0.000 0.000 0.192 84 D C 0.776 176.999 176.300 -0.128 0.000 1.001 84 D CA 1.686 55.652 54.000 -0.057 0.000 0.844 84 D CB 0.238 41.084 40.800 0.077 0.000 0.944 84 D HN 0.881 nan 8.370 nan 0.000 0.447 85 Q N 0.192 119.898 119.800 -0.156 0.000 2.756 85 Q HA 0.260 4.600 4.340 0.000 0.000 0.295 85 Q C -2.089 173.816 176.000 -0.157 0.000 0.903 85 Q CA -0.952 54.775 55.803 -0.126 0.000 0.768 85 Q CB 1.155 29.879 28.738 -0.023 0.000 1.472 85 Q HN 0.000 nan 8.270 nan 0.000 0.416 86 D N 0.276 120.587 120.400 -0.148 0.000 2.253 86 D HA 0.256 4.896 4.640 0.000 0.000 0.249 86 D C 0.873 177.054 176.300 -0.199 0.000 1.049 86 D CA -0.838 53.048 54.000 -0.190 0.000 0.929 86 D CB 1.168 41.867 40.800 -0.170 0.000 1.176 86 D HN 0.482 nan 8.370 nan 0.000 0.437 87 L N 1.337 122.368 121.223 -0.321 0.000 2.081 87 L HA -0.196 4.144 4.340 0.000 0.000 0.212 87 L C 1.980 178.572 176.870 -0.464 0.000 1.080 87 L CA 1.980 56.540 54.840 -0.466 0.000 0.754 87 L CB -0.936 40.760 42.059 -0.606 0.000 0.893 87 L HN 0.626 nan 8.230 nan 0.000 0.433 88 K N 0.202 120.442 120.400 -0.267 0.000 2.009 88 K HA -0.254 4.066 4.320 0.000 0.000 0.210 88 K C 2.301 178.917 176.600 0.026 0.000 1.049 88 K CA 2.099 58.343 56.287 -0.072 0.000 0.929 88 K CB -0.372 32.129 32.500 0.001 0.000 0.714 88 K HN 0.383 nan 8.250 nan 0.000 0.440 89 K N -1.091 119.308 120.400 -0.001 0.000 2.211 89 K HA -0.179 4.141 4.320 0.000 0.000 0.203 89 K C 2.099 178.741 176.600 0.070 0.000 1.050 89 K CA 1.195 57.505 56.287 0.039 0.000 0.945 89 K CB -0.275 32.231 32.500 0.011 0.000 0.732 89 K HN 0.250 nan 8.250 nan 0.000 0.451 90 Y N 0.547 120.800 120.300 -0.079 0.000 2.165 90 Y HA -0.234 4.317 4.550 0.000 0.000 0.286 90 Y C 1.550 177.527 175.900 0.128 0.000 1.155 90 Y CA 1.839 59.925 58.100 -0.024 0.000 1.164 90 Y CB -0.364 38.023 38.460 -0.121 0.000 0.978 90 Y HN 0.037 nan 8.280 nan 0.000 0.513 91 F N -0.063 120.012 119.950 0.209 0.000 2.250 91 F HA -0.281 4.246 4.527 0.001 0.000 0.301 91 F C 1.948 177.752 175.800 0.006 0.000 1.077 91 F CA 0.803 58.877 58.000 0.122 0.000 1.348 91 F CB -0.080 39.002 39.000 0.138 0.000 1.040 91 F HN 0.165 nan 8.300 nan 0.000 0.509 92 D N -0.447 120.062 120.400 0.182 0.000 2.183 92 D HA -0.064 4.576 4.640 0.000 0.000 0.205 92 D C 2.197 178.500 176.300 0.005 0.000 0.962 92 D CA 0.745 54.794 54.000 0.081 0.000 0.849 92 D CB -0.155 40.688 40.800 0.073 0.000 0.978 92 D HN 0.040 nan 8.370 nan 0.000 0.488 93 S N 0.677 116.346 115.700 -0.051 0.000 2.436 93 S HA -0.140 4.330 4.470 0.000 0.000 0.215 93 S C 1.487 176.014 174.600 -0.120 0.000 1.047 93 S CA 1.094 59.234 58.200 -0.101 0.000 1.086 93 S CB -0.657 62.439 63.200 -0.174 0.000 1.072 93 S HN 0.564 nan 8.310 nan 0.000 0.411 94 C N 4.476 123.638 119.300 -0.230 0.000 2.727 94 C HA 0.288 4.748 4.460 0.000 0.000 0.401 94 C C 1.030 175.980 174.990 -0.066 0.000 1.294 94 C CA -0.906 58.022 59.018 -0.151 0.000 2.134 94 C CB -0.676 26.944 27.740 -0.200 0.000 2.724 94 C HN 0.703 nan 8.230 nan 0.000 0.677 95 N N 1.378 120.059 118.700 -0.031 0.000 2.843 95 N HA 0.329 5.069 4.740 0.000 0.000 0.284 95 N C 0.989 176.491 175.510 -0.013 0.000 1.274 95 N CA 0.496 53.538 53.050 -0.014 0.000 1.045 95 N CB -0.136 38.340 38.487 -0.018 0.000 1.370 95 N HN 1.590 nan 8.380 nan 0.000 0.525 96 G N 0.477 109.284 108.800 0.011 0.000 2.956 96 G HA2 -0.285 3.675 3.960 0.000 0.000 0.210 96 G HA3 -0.285 3.675 3.960 0.000 0.000 0.210 96 G C -0.315 174.565 174.900 -0.033 0.000 1.316 96 G CA 0.087 45.158 45.100 -0.049 0.000 0.819 96 G HN 0.551 nan 8.290 nan 0.000 0.544 97 D N 1.875 122.264 120.400 -0.019 0.000 2.343 97 D HA 0.537 5.177 4.640 0.000 0.000 0.255 97 D C 0.210 176.544 176.300 0.057 0.000 1.187 97 D CA -0.085 53.914 54.000 -0.002 0.000 0.875 97 D CB 0.751 41.539 40.800 -0.021 0.000 1.136 97 D HN 0.260 nan 8.370 nan 0.000 0.469 98 L N 2.699 123.979 121.223 0.096 0.000 2.334 98 L HA 0.308 4.649 4.340 0.000 0.000 0.272 98 L C 0.478 177.384 176.870 0.060 0.000 1.020 98 L CA -0.985 53.935 54.840 0.134 0.000 0.812 98 L CB 0.894 43.086 42.059 0.222 0.000 1.264 98 L HN 0.254 nan 8.230 nan 0.000 0.439 99 D N 2.171 122.593 120.400 0.037 0.000 2.417 99 D HA 0.078 4.719 4.640 0.000 0.000 0.250 99 D C -1.750 174.551 176.300 0.000 0.000 1.166 99 D CA -1.586 52.419 54.000 0.009 0.000 0.881 99 D CB 1.395 42.193 40.800 -0.003 0.000 1.164 99 D HN 0.238 nan 8.370 nan 0.000 0.467 100 P HA -0.199 nan 4.420 nan 0.000 0.218 100 P C 0.819 178.128 177.300 0.015 0.000 1.150 100 P CA 1.221 64.338 63.100 0.028 0.000 0.841 100 P CB 0.323 32.034 31.700 0.018 0.000 0.784 101 E N -1.236 118.949 120.200 -0.024 0.000 2.216 101 E HA -0.052 4.298 4.350 0.000 0.000 0.192 101 E C 1.838 178.388 176.600 -0.082 0.000 0.988 101 E CA 0.654 57.023 56.400 -0.051 0.000 0.834 101 E CB -0.752 28.916 29.700 -0.054 0.000 0.772 101 E HN 0.208 nan 8.360 nan 0.000 0.479 102 I N -0.716 119.778 120.570 -0.126 0.000 2.286 102 I HA -0.210 3.960 4.170 0.000 0.000 0.245 102 I C 1.940 177.870 176.117 -0.313 0.000 1.104 102 I CA 0.403 61.505 61.300 -0.329 0.000 1.397 102 I CB -0.067 37.728 38.000 -0.341 0.000 1.072 102 I HN 0.002 nan 8.210 nan 0.000 0.417 103 V N 1.284 121.167 119.914 -0.052 0.000 2.252 103 V HA -0.388 3.732 4.120 0.000 0.000 0.249 103 V C 2.537 178.790 176.094 0.265 0.000 1.056 103 V CA 2.283 64.679 62.300 0.160 0.000 1.022 103 V CB -0.769 31.209 31.823 0.259 0.000 0.641 103 V HN 0.438 nan 8.190 nan 0.000 0.445 104 K N -0.261 120.278 120.400 0.232 0.000 2.063 104 K HA -0.225 4.095 4.320 0.000 0.000 0.208 104 K C 2.503 179.309 176.600 0.342 0.000 1.048 104 K CA 1.892 58.337 56.287 0.264 0.000 0.928 104 K CB -0.340 32.126 32.500 -0.057 0.000 0.713 104 K HN 0.416 nan 8.250 nan 0.000 0.442 105 S N -0.315 115.480 115.700 0.159 0.000 2.356 105 S HA -0.108 4.362 4.470 0.000 0.000 0.223 105 S C 1.796 176.621 174.600 0.375 0.000 1.032 105 S CA 0.973 59.295 58.200 0.203 0.000 1.005 105 S CB -0.346 62.881 63.200 0.045 0.000 0.867 105 S HN 0.336 nan 8.310 nan 0.000 0.449 106 F N 1.301 121.323 119.950 0.120 0.000 2.171 106 F HA 0.075 4.602 4.527 0.001 0.000 0.300 106 F C 2.064 177.912 175.800 0.079 0.000 1.090 106 F CA 0.310 58.339 58.000 0.047 0.000 1.293 106 F CB -1.248 37.742 39.000 -0.017 0.000 1.013 106 F HN 0.289 nan 8.300 nan 0.000 0.486 107 L N -1.113 120.328 121.223 0.364 0.000 2.240 107 L HA -0.101 4.239 4.340 0.000 0.000 0.211 107 L C 2.088 179.131 176.870 0.287 0.000 1.106 107 L CA 1.233 56.217 54.840 0.239 0.000 0.793 107 L CB -1.066 41.038 42.059 0.074 0.000 0.927 107 L HN 0.048 nan 8.230 nan 0.000 0.446 108 F N 0.178 120.247 119.950 0.197 0.000 2.098 108 F HA -0.169 4.358 4.527 0.000 0.000 0.294 108 F C 2.407 178.128 175.800 -0.132 0.000 1.107 108 F CA 1.766 59.656 58.000 -0.184 0.000 1.234 108 F CB -0.254 38.642 39.000 -0.173 0.000 1.002 108 F HN 0.174 nan 8.300 nan 0.000 0.472 109 Q N -0.182 119.623 119.800 0.009 0.000 2.167 109 Q HA -0.164 4.177 4.340 0.000 0.000 0.202 109 Q C 2.107 178.012 176.000 -0.158 0.000 0.970 109 Q CA 1.430 57.175 55.803 -0.096 0.000 0.855 109 Q CB -0.444 28.327 28.738 0.054 0.000 0.911 109 Q HN 0.452 nan 8.270 nan 0.000 0.438 110 L N 0.878 122.034 121.223 -0.113 0.000 1.976 110 L HA -0.167 4.173 4.340 0.000 0.000 0.209 110 L C 1.949 178.701 176.870 -0.197 0.000 1.071 110 L CA 1.724 56.474 54.840 -0.150 0.000 0.746 110 L CB -0.720 41.272 42.059 -0.111 0.000 0.890 110 L HN 0.187 nan 8.230 nan 0.000 0.432 111 L N -0.416 120.687 121.223 -0.199 0.000 2.127 111 L HA -0.256 4.085 4.340 0.000 0.000 0.211 111 L C 2.666 179.359 176.870 -0.296 0.000 1.089 111 L CA 1.686 56.394 54.840 -0.220 0.000 0.757 111 L CB -0.635 41.304 42.059 -0.198 0.000 0.899 111 L HN 0.388 nan 8.230 nan 0.000 0.434 112 K N 0.014 120.169 120.400 -0.408 0.000 2.103 112 K HA -0.098 4.222 4.320 0.000 0.000 0.204 112 K C 2.070 178.461 176.600 -0.347 0.000 1.052 112 K CA 1.162 57.214 56.287 -0.392 0.000 0.945 112 K CB -0.154 32.054 32.500 -0.487 0.000 0.722 112 K HN 0.314 nan 8.250 nan 0.000 0.443 113 G N 1.239 109.853 108.800 -0.310 0.000 2.394 113 G HA2 -0.215 3.746 3.960 0.000 0.000 0.214 113 G HA3 -0.215 3.746 3.960 0.000 0.000 0.214 113 G C 1.356 176.118 174.900 -0.229 0.000 1.176 113 G CA 0.471 45.375 45.100 -0.327 0.000 0.786 113 G HN 0.242 nan 8.290 nan 0.000 0.533 114 L N 1.682 122.755 121.223 -0.250 0.000 2.046 114 L HA 0.148 4.488 4.340 0.000 0.000 0.208 114 L C 2.837 179.443 176.870 -0.440 0.000 1.077 114 L CA 2.256 56.884 54.840 -0.352 0.000 0.747 114 L CB -1.004 40.848 42.059 -0.345 0.000 0.896 114 L HN 0.185 nan 8.230 nan 0.000 0.432 115 G N -1.200 107.438 108.800 -0.269 0.000 2.469 115 G HA2 -0.383 3.577 3.960 0.000 0.000 0.220 115 G HA3 -0.383 3.577 3.960 0.000 0.000 0.220 115 G C 1.592 176.439 174.900 -0.088 0.000 1.136 115 G CA 1.030 46.044 45.100 -0.142 0.000 0.759 115 G HN 0.469 nan 8.290 nan 0.000 0.562 116 F N 1.014 120.804 119.950 -0.267 0.000 2.146 116 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 116 F C 2.733 178.474 175.800 -0.097 0.000 1.096 116 F CA 1.210 59.085 58.000 -0.208 0.000 1.275 116 F CB -0.449 38.288 39.000 -0.439 0.000 1.008 116 F HN 0.193 nan 8.300 nan 0.000 0.480 117 C N 0.232 119.498 119.300 -0.057 0.000 2.413 117 C HA -0.203 4.257 4.460 0.000 0.000 0.276 117 C C 2.746 177.767 174.990 0.051 0.000 1.248 117 C CA 1.197 60.215 59.018 0.000 0.000 1.742 117 C CB -1.538 26.270 27.740 0.112 0.000 2.017 117 C HN 0.516 nan 8.230 nan 0.000 0.481 118 H N 1.057 120.150 119.070 0.038 0.000 2.357 118 H HA -0.081 4.475 4.556 0.000 0.000 0.301 118 H C 2.575 177.933 175.328 0.050 0.000 1.082 118 H CA 2.017 58.136 56.048 0.118 0.000 1.342 118 H CB -0.958 28.852 29.762 0.080 0.000 1.389 118 H HN 0.611 nan 8.280 nan 0.000 0.511 119 S N 0.841 116.556 115.700 0.024 0.000 2.419 119 S HA -0.104 4.366 4.470 0.000 0.000 0.233 119 S C 1.836 176.326 174.600 -0.183 0.000 1.016 119 S CA 0.715 58.865 58.200 -0.083 0.000 0.974 119 S CB 0.040 63.146 63.200 -0.157 0.000 0.786 119 S HN 0.219 nan 8.310 nan 0.000 0.492 120 R N 1.478 121.809 120.500 -0.282 0.000 2.310 120 R HA 0.245 4.585 4.340 0.000 0.000 0.202 120 R C 0.007 176.189 176.300 -0.197 0.000 0.933 120 R CA 0.120 56.053 56.100 -0.278 0.000 1.054 120 R CB -0.837 29.237 30.300 -0.378 0.000 0.985 120 R HN 0.528 nan 8.270 nan 0.000 0.489 121 N N 0.140 118.737 118.700 -0.172 0.000 2.862 121 N HA -0.136 4.604 4.740 0.000 0.000 0.246 121 N C -1.361 174.031 175.510 -0.196 0.000 1.111 121 N CA 0.560 53.291 53.050 -0.533 0.000 0.688 121 N CB -0.955 37.113 38.487 -0.699 0.000 1.018 121 N HN -0.073 nan 8.380 nan 0.000 0.556 122 V N 1.565 121.646 119.914 0.278 0.000 2.623 122 V HA 0.481 4.601 4.120 0.000 0.000 0.304 122 V C 0.298 176.663 176.094 0.453 0.000 1.054 122 V CA -0.652 61.854 62.300 0.343 0.000 0.882 122 V CB 2.357 34.323 31.823 0.239 0.000 1.002 122 V HN 0.107 nan 8.190 nan 0.000 0.424 123 L N 3.958 125.396 121.223 0.358 0.000 2.325 123 L HA 0.506 4.847 4.340 0.000 0.000 0.279 123 L C 1.357 178.314 176.870 0.146 0.000 1.054 123 L CA -0.592 54.382 54.840 0.224 0.000 0.804 123 L CB 1.053 43.142 42.059 0.051 0.000 1.200 123 L HN 0.744 nan 8.230 nan 0.000 0.436 124 H N 3.786 122.844 119.070 -0.019 0.000 2.384 124 H HA 0.058 4.614 4.556 0.001 0.000 0.300 124 H C 0.779 175.998 175.328 -0.183 0.000 1.057 124 H CA 1.005 56.920 56.048 -0.222 0.000 1.370 124 H CB 0.554 30.088 29.762 -0.381 0.000 1.417 124 H HN 0.617 nan 8.280 nan 0.000 0.527 125 R N -0.060 120.467 120.500 0.044 0.000 4.000 125 R HA -0.202 4.138 4.340 0.000 0.000 0.348 125 R C -0.524 175.774 176.300 -0.003 0.000 1.204 125 R CA 1.195 57.273 56.100 -0.036 0.000 0.987 125 R CB -1.572 28.671 30.300 -0.095 0.000 1.446 125 R HN 0.329 nan 8.270 nan 0.000 0.555 126 D N -0.010 120.507 120.400 0.195 0.000 2.940 126 D HA 0.163 4.803 4.640 0.000 0.000 0.366 126 D C -1.067 175.295 176.300 0.102 0.000 1.446 126 D CA -0.420 53.640 54.000 0.101 0.000 0.780 126 D CB 0.406 41.173 40.800 -0.055 0.000 1.206 126 D HN -0.007 nan 8.370 nan 0.000 0.454 127 L N 2.350 123.531 121.223 -0.070 0.000 2.456 127 L HA 0.311 4.651 4.340 0.000 0.000 0.277 127 L C -0.004 176.626 176.870 -0.401 0.000 1.124 127 L CA 0.745 55.378 54.840 -0.345 0.000 0.880 127 L CB -0.194 41.690 42.059 -0.291 0.000 1.192 127 L HN 0.180 nan 8.230 nan 0.000 0.463 128 K N 3.159 123.272 120.400 -0.478 0.000 2.587 128 K HA 0.478 4.798 4.320 0.000 0.000 0.276 128 K C -2.793 173.548 176.600 -0.432 0.000 0.956 128 K CA -1.525 54.324 56.287 -0.730 0.000 0.857 128 K CB 1.059 33.134 32.500 -0.708 0.000 1.431 128 K HN -0.022 nan 8.250 nan 0.000 0.420 129 P HA -0.350 nan 4.420 nan 0.000 0.219 129 P C 0.976 178.145 177.300 -0.219 0.000 1.161 129 P CA 1.884 64.854 63.100 -0.217 0.000 0.909 129 P CB 0.017 31.693 31.700 -0.040 0.000 0.793 130 Q N -0.612 119.091 119.800 -0.161 0.000 2.234 130 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 130 Q C 1.161 177.056 176.000 -0.175 0.000 0.980 130 Q CA 1.620 57.336 55.803 -0.145 0.000 0.869 130 Q CB -1.707 26.969 28.738 -0.104 0.000 0.912 130 Q HN 0.511 nan 8.270 nan 0.000 0.436 131 N N -0.204 118.378 118.700 -0.197 0.000 2.383 131 N HA 0.111 4.851 4.740 0.000 0.000 0.192 131 N C -0.781 174.594 175.510 -0.226 0.000 1.141 131 N CA -0.297 52.643 53.050 -0.184 0.000 0.851 131 N CB 0.314 38.718 38.487 -0.138 0.000 0.976 131 N HN 0.012 nan 8.380 nan 0.000 0.465 132 L N 1.740 122.806 121.223 -0.262 0.000 2.280 132 L HA 0.406 4.746 4.340 0.000 0.000 0.287 132 L C -0.497 176.191 176.870 -0.303 0.000 1.023 132 L CA -0.282 54.381 54.840 -0.294 0.000 0.819 132 L CB 1.400 43.256 42.059 -0.339 0.000 1.212 132 L HN -0.020 nan 8.230 nan 0.000 0.420 133 L N 5.036 126.093 121.223 -0.276 0.000 2.325 133 L HA 0.594 4.934 4.340 0.000 0.000 0.279 133 L C -0.471 176.215 176.870 -0.308 0.000 1.054 133 L CA -0.490 54.187 54.840 -0.271 0.000 0.804 133 L CB 1.374 43.294 42.059 -0.233 0.000 1.200 133 L HN 0.447 nan 8.230 nan 0.000 0.436 134 I N 2.162 122.561 120.570 -0.286 0.000 2.534 134 I HA 0.287 4.457 4.170 0.000 0.000 0.288 134 I C -0.522 175.521 176.117 -0.124 0.000 1.077 134 I CA -0.410 60.723 61.300 -0.277 0.000 1.051 134 I CB 2.061 39.806 38.000 -0.425 0.000 1.234 134 I HN 0.651 nan 8.210 nan 0.000 0.425 135 N N 4.354 123.014 118.700 -0.066 0.000 2.463 135 N HA 0.305 5.045 4.740 0.000 0.000 0.270 135 N C 0.958 176.511 175.510 0.071 0.000 1.205 135 N CA -0.836 52.220 53.050 0.010 0.000 0.974 135 N CB 1.089 39.590 38.487 0.023 0.000 1.197 135 N HN 0.569 nan 8.380 nan 0.000 0.504 136 R N 0.647 121.205 120.500 0.096 0.000 2.189 136 R HA -0.054 4.286 4.340 0.000 0.000 0.223 136 R C 0.541 176.909 176.300 0.113 0.000 1.092 136 R CA 1.144 57.317 56.100 0.122 0.000 0.989 136 R CB -0.581 29.784 30.300 0.109 0.000 0.876 136 R HN 0.489 nan 8.270 nan 0.000 0.457 137 N N 0.941 119.696 118.700 0.090 0.000 2.272 137 N HA -0.080 4.660 4.740 0.000 0.000 0.185 137 N C 1.204 176.774 175.510 0.100 0.000 1.014 137 N CA 1.779 54.877 53.050 0.080 0.000 0.870 137 N CB -0.126 38.399 38.487 0.063 0.000 0.975 137 N HN 0.569 nan 8.380 nan 0.000 0.433 138 G N -0.479 108.399 108.800 0.131 0.000 2.154 138 G HA2 -0.221 3.739 3.960 0.000 0.000 0.186 138 G HA3 -0.221 3.739 3.960 0.000 0.000 0.186 138 G C -0.687 174.341 174.900 0.215 0.000 1.000 138 G CA -0.158 45.069 45.100 0.211 0.000 0.664 138 G HN 0.469 nan 8.290 nan 0.000 0.513 139 E N 0.158 120.415 120.200 0.095 0.000 2.283 139 E HA 0.666 5.016 4.350 0.000 0.000 0.278 139 E C -0.025 176.534 176.600 -0.068 0.000 1.027 139 E CA -0.762 55.665 56.400 0.046 0.000 0.843 139 E CB 2.381 32.096 29.700 0.024 0.000 1.062 139 E HN 0.372 nan 8.360 nan 0.000 0.401 140 L N 1.938 123.095 121.223 -0.109 0.000 2.331 140 L HA 0.507 4.847 4.340 0.000 0.000 0.275 140 L C -1.090 175.683 176.870 -0.161 0.000 1.022 140 L CA -0.625 54.061 54.840 -0.257 0.000 0.812 140 L CB 1.026 42.860 42.059 -0.374 0.000 1.257 140 L HN 0.503 nan 8.230 nan 0.000 0.435 141 K N 4.573 124.864 120.400 -0.183 0.000 2.513 141 K HA 0.438 4.758 4.320 0.000 0.000 0.251 141 K C -1.549 174.980 176.600 -0.119 0.000 0.939 141 K CA -0.783 55.437 56.287 -0.112 0.000 0.793 141 K CB 2.297 34.749 32.500 -0.080 0.000 1.241 141 K HN 0.361 nan 8.250 nan 0.000 0.431 142 L N 2.269 123.456 121.223 -0.060 0.000 2.426 142 L HA 0.460 4.800 4.340 0.000 0.000 0.271 142 L C 0.182 177.126 176.870 0.123 0.000 1.169 142 L CA 0.612 55.419 54.840 -0.056 0.000 0.836 142 L CB 1.043 43.077 42.059 -0.043 0.000 1.112 142 L HN 0.872 nan 8.230 nan 0.000 0.465 143 A N 1.139 123.997 122.820 0.065 0.000 2.524 143 A HA 0.640 4.961 4.320 0.000 0.000 0.289 143 A C -1.154 176.520 177.584 0.150 0.000 1.248 143 A CA -0.616 51.501 52.037 0.134 0.000 0.712 143 A CB 0.837 19.773 19.000 -0.107 0.000 1.312 143 A HN 0.719 nan 8.150 nan 0.000 0.441 144 D N -0.792 119.663 120.400 0.091 0.000 3.082 144 D HA -0.144 4.496 4.640 0.000 0.000 0.234 144 D C -0.621 175.652 176.300 -0.045 0.000 1.159 144 D CA 0.826 54.850 54.000 0.040 0.000 0.875 144 D CB -0.962 39.801 40.800 -0.063 0.000 0.946 144 D HN 0.419 nan 8.370 nan 0.000 0.411 145 F N 0.197 120.106 119.950 -0.069 0.000 2.676 145 F HA 0.229 4.756 4.527 0.001 0.000 0.300 145 F C 2.323 178.067 175.800 -0.094 0.000 1.160 145 F CA 0.181 58.076 58.000 -0.176 0.000 1.401 145 F CB 0.164 39.143 39.000 -0.036 0.000 1.037 145 F HN 0.324 nan 8.300 nan 0.000 0.522 146 G N -0.047 108.791 108.800 0.064 0.000 2.479 146 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 146 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 146 G C 1.434 176.334 174.900 -0.001 0.000 1.115 146 G CA 0.637 45.796 45.100 0.098 0.000 0.757 146 G HN 0.437 nan 8.290 nan 0.000 0.560 147 L N 0.027 121.179 121.223 -0.118 0.000 2.693 147 L HA 0.423 4.763 4.340 0.000 0.000 0.235 147 L C 1.576 178.385 176.870 -0.101 0.000 1.127 147 L CA -0.414 54.363 54.840 -0.105 0.000 0.914 147 L CB 0.143 42.119 42.059 -0.139 0.000 1.193 147 L HN 0.192 nan 8.230 nan 0.000 0.502 148 A N 1.718 124.470 122.820 -0.112 0.000 2.327 148 A HA 0.618 4.938 4.320 0.000 0.000 0.255 148 A C 0.306 177.921 177.584 0.051 0.000 1.099 148 A CA -0.015 52.000 52.037 -0.037 0.000 0.801 148 A CB 0.469 19.517 19.000 0.081 0.000 1.062 148 A HN 0.492 nan 8.150 nan 0.000 0.496 149 R N -1.316 119.232 120.500 0.080 0.000 2.712 149 R HA 0.656 4.996 4.340 0.000 0.000 0.272 149 R C -0.888 175.483 176.300 0.118 0.000 1.032 149 R CA -0.230 55.916 56.100 0.078 0.000 0.874 149 R CB 0.883 31.201 30.300 0.028 0.000 1.256 149 R HN 1.201 nan 8.270 nan 0.000 0.468 150 A N 1.401 124.276 122.820 0.093 0.000 2.293 150 A HA 0.755 5.075 4.320 0.000 0.000 0.302 150 A C -0.810 176.846 177.584 0.121 0.000 1.119 150 A CA -0.594 51.482 52.037 0.064 0.000 0.823 150 A CB 0.311 19.308 19.000 -0.004 0.000 1.097 150 A HN 0.643 nan 8.150 nan 0.000 0.491 151 F N -1.227 118.735 119.950 0.020 0.000 2.588 151 F HA 0.789 5.316 4.527 0.000 0.000 0.310 151 F C 0.439 176.277 175.800 0.064 0.000 1.082 151 F CA -0.239 57.796 58.000 0.058 0.000 0.929 151 F CB 1.563 40.581 39.000 0.030 0.000 1.254 151 F HN 1.043 nan 8.300 nan 0.000 0.455 152 G N 2.172 111.026 108.800 0.090 0.000 3.859 152 G HA2 0.047 4.007 3.960 0.000 0.000 0.198 152 G HA3 0.047 4.007 3.960 0.000 0.000 0.198 152 G C -0.383 174.550 174.900 0.055 0.000 0.972 152 G CA -0.335 44.756 45.100 -0.014 0.000 0.882 152 G HN 0.696 nan 8.290 nan 0.000 0.364 153 I N 3.232 123.838 120.570 0.061 0.000 2.496 153 I HA 0.269 4.439 4.170 0.000 0.000 0.285 153 I C -1.932 174.221 176.117 0.060 0.000 1.080 153 I CA -1.639 59.690 61.300 0.049 0.000 1.404 153 I CB 1.238 39.262 38.000 0.039 0.000 1.403 153 I HN -0.061 nan 8.210 nan 0.000 0.539 154 P HA -0.008 nan 4.420 nan 0.000 0.247 154 P C -0.700 176.590 177.300 -0.016 0.000 1.147 154 P CA 0.245 63.350 63.100 0.009 0.000 0.964 154 P CB -0.044 31.657 31.700 0.002 0.000 0.944 155 V N 4.871 124.753 119.914 -0.053 0.000 2.612 155 V HA 0.233 4.353 4.120 0.000 0.000 0.301 155 V C 1.767 177.753 176.094 -0.180 0.000 1.046 155 V CA -0.446 61.786 62.300 -0.114 0.000 0.946 155 V CB 1.810 33.528 31.823 -0.175 0.000 1.003 155 V HN 0.448 nan 8.190 nan 0.000 0.459 156 R N 1.798 122.211 120.500 -0.144 0.000 2.075 156 R HA 0.027 4.367 4.340 0.000 0.000 0.232 156 R C 0.500 176.674 176.300 -0.209 0.000 1.126 156 R CA 1.481 57.500 56.100 -0.135 0.000 0.963 156 R CB -0.091 30.159 30.300 -0.085 0.000 0.858 156 R HN 0.892 nan 8.270 nan 0.000 0.435 157 C N -4.334 114.794 119.300 -0.287 0.000 3.249 157 C HA 0.369 4.829 4.460 0.000 0.000 0.358 157 C C -0.036 174.730 174.990 -0.374 0.000 1.187 157 C CA -1.917 56.873 59.018 -0.380 0.000 1.170 157 C CB 0.123 27.752 27.740 -0.185 0.000 1.478 157 C HN 0.292 nan 8.230 nan 0.000 0.508 158 Y N 1.188 121.392 120.300 -0.161 0.000 3.052 158 Y HA 0.712 5.262 4.550 -0.000 0.000 0.468 158 Y C 1.354 177.243 175.900 -0.017 0.000 1.283 158 Y CA 0.342 58.375 58.100 -0.112 0.000 1.807 158 Y CB -0.082 38.235 38.460 -0.238 0.000 1.580 158 Y HN 0.911 nan 8.280 nan 0.000 0.782 159 S N -1.149 114.723 115.700 0.287 0.000 2.549 159 S HA 0.611 5.081 4.470 0.000 0.000 0.280 159 S C -0.123 174.654 174.600 0.295 0.000 1.109 159 S CA -0.256 58.073 58.200 0.215 0.000 0.905 159 S CB 1.511 64.809 63.200 0.164 0.000 1.081 159 S HN 0.605 nan 8.310 nan 0.000 0.477 160 A N 2.486 125.430 122.820 0.207 0.000 2.251 160 A HA 0.298 4.618 4.320 0.000 0.000 0.209 160 A C 0.554 178.200 177.584 0.103 0.000 1.187 160 A CA 0.220 52.373 52.037 0.192 0.000 0.823 160 A CB -0.079 19.009 19.000 0.146 0.000 0.846 160 A HN 0.697 nan 8.150 nan 0.000 0.486 161 E N 0.953 121.206 120.200 0.088 0.000 2.325 161 E HA 0.232 4.582 4.350 0.000 0.000 0.295 161 E C -0.406 176.208 176.600 0.023 0.000 1.461 161 E CA 0.073 56.498 56.400 0.041 0.000 1.698 161 E CB -0.289 29.431 29.700 0.034 0.000 1.496 161 E HN 0.423 nan 8.360 nan 0.000 0.474 162 V N -2.928 116.990 119.914 0.008 0.000 2.735 162 V HA 0.710 4.830 4.120 0.000 0.000 0.310 162 V C 0.068 176.130 176.094 -0.054 0.000 1.061 162 V CA -1.200 61.082 62.300 -0.030 0.000 0.913 162 V CB 1.906 33.703 31.823 -0.044 0.000 1.005 162 V HN 0.049 nan 8.190 nan 0.000 0.428 163 V N 1.028 120.916 119.914 -0.043 0.000 3.478 163 V HA -0.159 3.961 4.120 0.000 0.000 0.498 163 V C 0.468 176.575 176.094 0.021 0.000 0.682 163 V CA 0.670 62.968 62.300 -0.003 0.000 2.047 163 V CB -1.744 30.088 31.823 0.015 0.000 2.481 163 V HN 1.345 nan 8.190 nan 0.000 0.507 164 T N 5.792 120.379 114.554 0.055 0.000 2.940 164 T HA 0.263 4.614 4.350 0.000 0.000 0.309 164 T C 1.151 175.894 174.700 0.071 0.000 1.056 164 T CA 0.319 62.440 62.100 0.035 0.000 1.137 164 T CB 0.898 69.797 68.868 0.053 0.000 0.976 164 T HN 1.046 nan 8.240 nan 0.000 0.547 165 L N 2.660 123.861 121.223 -0.036 0.000 2.011 165 L HA -0.181 4.159 4.340 0.000 0.000 0.225 165 L C 1.849 178.790 176.870 0.118 0.000 1.084 165 L CA 2.115 56.954 54.840 -0.002 0.000 0.791 165 L CB -0.824 41.207 42.059 -0.046 0.000 0.898 165 L HN 0.785 nan 8.230 nan 0.000 0.440 166 W N -1.382 119.857 121.300 -0.100 0.000 2.632 166 W HA -0.123 4.537 4.660 0.001 0.000 0.248 166 W C 1.478 177.699 176.519 -0.498 0.000 1.259 166 W CA 0.491 57.651 57.345 -0.308 0.000 1.288 166 W CB -1.232 27.944 29.460 -0.473 0.000 1.136 166 W HN 0.367 nan 8.180 nan 0.000 0.640 167 Y N -1.168 119.317 120.300 0.307 0.000 2.588 167 Y HA 0.276 4.826 4.550 0.000 0.000 0.247 167 Y C 1.041 177.102 175.900 0.268 0.000 1.157 167 Y CA -1.015 57.267 58.100 0.304 0.000 1.215 167 Y CB -0.246 38.331 38.460 0.195 0.000 1.245 167 Y HN -0.379 nan 8.280 nan 0.000 0.534 168 R N 3.733 124.350 120.500 0.196 0.000 2.370 168 R HA 0.170 4.511 4.340 0.000 0.000 0.309 168 R C -2.600 173.547 176.300 -0.254 0.000 1.059 168 R CA -1.707 54.391 56.100 -0.004 0.000 0.981 168 R CB 0.253 30.517 30.300 -0.060 0.000 0.972 168 R HN -0.030 nan 8.270 nan 0.000 0.437 169 P HA 0.018 nan 4.420 nan 0.000 0.269 169 P C -2.260 174.548 177.300 -0.820 0.000 1.215 169 P CA -1.254 61.130 63.100 -1.193 0.000 0.780 169 P CB 0.885 32.095 31.700 -0.816 0.000 0.898 170 P HA -0.222 nan 4.420 nan 0.000 0.218 170 P C 1.078 178.174 177.300 -0.340 0.000 1.148 170 P CA 1.636 64.339 63.100 -0.662 0.000 0.822 170 P CB -0.185 31.215 31.700 -0.500 0.000 0.784 171 D N 0.270 120.644 120.400 -0.044 0.000 2.149 171 D HA -0.113 4.527 4.640 0.000 0.000 0.198 171 D C 1.910 178.311 176.300 0.168 0.000 0.990 171 D CA 0.976 55.178 54.000 0.337 0.000 0.839 171 D CB -1.283 39.709 40.800 0.322 0.000 0.948 171 D HN 0.103 nan 8.370 nan 0.000 0.460 172 V N 0.478 120.379 119.914 -0.022 0.000 2.548 172 V HA -0.151 3.969 4.120 0.000 0.000 0.249 172 V C 2.449 178.523 176.094 -0.033 0.000 1.055 172 V CA 0.707 63.006 62.300 -0.002 0.000 1.065 172 V CB -0.359 31.405 31.823 -0.098 0.000 0.681 172 V HN 0.111 nan 8.190 nan 0.000 0.462 173 L N -1.037 120.079 121.223 -0.178 0.000 2.275 173 L HA 0.049 4.389 4.340 0.000 0.000 0.215 173 L C 1.739 178.570 176.870 -0.065 0.000 1.119 173 L CA 1.530 56.242 54.840 -0.213 0.000 0.790 173 L CB -0.982 40.811 42.059 -0.443 0.000 0.919 173 L HN 0.308 nan 8.230 nan 0.000 0.443 174 F N -1.109 118.867 119.950 0.044 0.000 2.664 174 F HA 0.272 4.799 4.527 0.000 0.000 0.301 174 F C 1.665 177.516 175.800 0.085 0.000 1.126 174 F CA 0.142 58.187 58.000 0.075 0.000 1.373 174 F CB 0.131 39.200 39.000 0.115 0.000 1.042 174 F HN 0.253 nan 8.300 nan 0.000 0.535 175 G N 0.714 109.653 108.800 0.231 0.000 2.176 175 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 175 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 175 G C 0.377 175.378 174.900 0.169 0.000 0.979 175 G CA -0.126 45.076 45.100 0.169 0.000 0.641 175 G HN 0.566 nan 8.290 nan 0.000 0.530 176 A N 0.079 123.026 122.820 0.212 0.000 2.561 176 A HA 0.506 4.826 4.320 0.000 0.000 0.251 176 A C 1.208 178.926 177.584 0.223 0.000 1.062 176 A CA 1.406 53.573 52.037 0.217 0.000 0.761 176 A CB 0.123 19.287 19.000 0.274 0.000 0.986 176 A HN 0.483 nan 8.150 nan 0.000 0.510 177 K N 1.792 122.274 120.400 0.136 0.000 2.353 177 K HA 0.275 4.595 4.320 0.000 0.000 0.195 177 K C 0.028 176.573 176.600 -0.091 0.000 1.031 177 K CA 0.140 56.480 56.287 0.089 0.000 1.079 177 K CB 0.278 32.798 32.500 0.032 0.000 0.857 177 K HN 0.712 nan 8.250 nan 0.000 0.535 178 L N 1.165 122.326 121.223 -0.103 0.000 2.362 178 L HA 0.435 4.775 4.340 0.000 0.000 0.271 178 L C -1.624 175.172 176.870 -0.123 0.000 1.002 178 L CA -1.055 53.602 54.840 -0.305 0.000 0.818 178 L CB 1.199 43.129 42.059 -0.215 0.000 1.298 178 L HN 0.050 nan 8.230 nan 0.000 0.420 179 Y N 0.688 121.107 120.300 0.198 0.000 2.702 179 Y HA 0.627 5.177 4.550 -0.000 0.000 0.336 179 Y C -1.025 174.921 175.900 0.077 0.000 1.203 179 Y CA -1.179 56.990 58.100 0.114 0.000 1.072 179 Y CB 0.557 39.062 38.460 0.076 0.000 1.327 179 Y HN 0.401 nan 8.280 nan 0.000 0.456 180 S N -0.516 115.295 115.700 0.185 0.000 2.721 180 S HA 0.325 4.795 4.470 0.000 0.000 0.296 180 S C 1.057 175.546 174.600 -0.184 0.000 1.093 180 S CA -0.208 57.944 58.200 -0.079 0.000 0.959 180 S CB 0.864 63.994 63.200 -0.116 0.000 1.301 180 S HN 0.932 nan 8.310 nan 0.000 0.550 181 T N 0.571 114.864 114.554 -0.435 0.000 2.849 181 T HA -0.159 4.191 4.350 0.000 0.000 0.270 181 T C 1.954 176.481 174.700 -0.287 0.000 1.066 181 T CA 1.621 63.364 62.100 -0.597 0.000 1.130 181 T CB -1.013 67.263 68.868 -0.986 0.000 0.864 181 T HN 0.572 nan 8.240 nan 0.000 0.481 182 S N 1.946 117.553 115.700 -0.154 0.000 2.407 182 S HA -0.183 4.287 4.470 0.000 0.000 0.235 182 S C 1.957 176.562 174.600 0.008 0.000 1.036 182 S CA 1.145 59.321 58.200 -0.040 0.000 1.013 182 S CB -1.076 62.111 63.200 -0.021 0.000 0.820 182 S HN 0.645 nan 8.310 nan 0.000 0.476 183 I N 1.836 122.379 120.570 -0.046 0.000 2.208 183 I HA -0.230 3.940 4.170 0.000 0.000 0.245 183 I C 1.646 177.769 176.117 0.010 0.000 1.097 183 I CA 2.150 63.395 61.300 -0.092 0.000 1.363 183 I CB -0.277 37.512 38.000 -0.352 0.000 1.051 183 I HN 0.195 nan 8.210 nan 0.000 0.413 184 D N 0.261 120.683 120.400 0.037 0.000 2.183 184 D HA -0.138 4.503 4.640 0.000 0.000 0.203 184 D C 2.227 178.600 176.300 0.122 0.000 0.969 184 D CA 0.968 55.025 54.000 0.096 0.000 0.842 184 D CB -0.096 40.820 40.800 0.194 0.000 0.957 184 D HN 0.282 nan 8.370 nan 0.000 0.484 185 M N -0.232 119.452 119.600 0.140 0.000 2.108 185 M HA -0.151 4.330 4.480 0.000 0.000 0.261 185 M C 2.092 178.472 176.300 0.134 0.000 1.066 185 M CA 0.910 56.283 55.300 0.122 0.000 1.107 185 M CB -1.280 31.380 32.600 0.101 0.000 1.356 185 M HN 0.327 nan 8.290 nan 0.000 0.406 186 W N 0.960 122.264 121.300 0.006 0.000 2.363 186 W HA -0.165 4.495 4.660 -0.000 0.000 0.296 186 W C 1.936 178.501 176.519 0.077 0.000 1.212 186 W CA 1.791 59.152 57.345 0.027 0.000 1.260 186 W CB -0.443 29.015 29.460 -0.005 0.000 1.131 186 W HN 0.217 nan 8.180 nan 0.000 0.530 187 S N 0.971 116.832 115.700 0.269 0.000 2.383 187 S HA -0.116 4.354 4.470 0.000 0.000 0.227 187 S C 2.169 176.813 174.600 0.072 0.000 1.026 187 S CA 1.496 59.827 58.200 0.219 0.000 0.981 187 S CB -0.751 62.544 63.200 0.158 0.000 0.818 187 S HN 0.345 nan 8.310 nan 0.000 0.472 188 A N 1.797 124.626 122.820 0.016 0.000 1.883 188 A HA 0.004 4.324 4.320 0.000 0.000 0.217 188 A C 2.353 179.940 177.584 0.005 0.000 1.186 188 A CA 1.871 53.898 52.037 -0.018 0.000 0.624 188 A CB -1.579 17.402 19.000 -0.032 0.000 0.822 188 A HN 0.513 nan 8.150 nan 0.000 0.444 189 G N -0.774 107.995 108.800 -0.052 0.000 2.459 189 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 189 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 189 G C 1.638 176.496 174.900 -0.069 0.000 1.183 189 G CA 1.361 46.420 45.100 -0.068 0.000 0.776 189 G HN 0.531 nan 8.290 nan 0.000 0.552 190 C N 0.411 119.626 119.300 -0.143 0.000 2.376 190 C HA -0.102 4.358 4.460 0.000 0.000 0.275 190 C C 2.862 177.915 174.990 0.104 0.000 1.200 190 C CA 0.847 59.839 59.018 -0.042 0.000 1.756 190 C CB -1.136 26.707 27.740 0.173 0.000 2.050 190 C HN 0.494 nan 8.230 nan 0.000 0.460 191 I N -0.128 120.553 120.570 0.184 0.000 2.208 191 I HA -0.232 3.939 4.170 0.000 0.000 0.245 191 I C 2.420 178.679 176.117 0.238 0.000 1.097 191 I CA 1.602 63.023 61.300 0.202 0.000 1.363 191 I CB -0.544 37.505 38.000 0.083 0.000 1.051 191 I HN 0.270 nan 8.210 nan 0.000 0.413 192 F N 1.979 121.926 119.950 -0.006 0.000 2.095 192 F HA -0.243 4.284 4.527 0.000 0.000 0.298 192 F C 2.458 178.221 175.800 -0.062 0.000 1.104 192 F CA 1.312 59.293 58.000 -0.031 0.000 1.232 192 F CB -0.823 38.110 39.000 -0.110 0.000 0.987 192 F HN 0.033 nan 8.300 nan 0.000 0.475 193 A N -0.260 122.480 122.820 -0.134 0.000 1.902 193 A HA -0.239 4.081 4.320 0.000 0.000 0.217 193 A C 2.270 179.732 177.584 -0.204 0.000 1.181 193 A CA 1.778 53.629 52.037 -0.309 0.000 0.623 193 A CB -1.014 17.780 19.000 -0.344 0.000 0.818 193 A HN 0.533 nan 8.150 nan 0.000 0.443 194 E N -0.917 119.244 120.200 -0.064 0.000 2.077 194 E HA -0.174 4.176 4.350 0.000 0.000 0.193 194 E C 1.852 178.436 176.600 -0.027 0.000 0.989 194 E CA 0.940 57.315 56.400 -0.041 0.000 0.800 194 E CB -0.122 29.687 29.700 0.181 0.000 0.746 194 E HN 0.385 nan 8.360 nan 0.000 0.452 195 L N 0.568 121.910 121.223 0.199 0.000 1.994 195 L HA -0.144 4.196 4.340 0.000 0.000 0.208 195 L C 2.280 179.213 176.870 0.105 0.000 1.071 195 L CA 2.222 57.252 54.840 0.317 0.000 0.745 195 L CB -1.129 41.191 42.059 0.435 0.000 0.892 195 L HN 0.168 nan 8.230 nan 0.000 0.431 196 A N -1.196 121.595 122.820 -0.050 0.000 1.897 196 A HA -0.165 4.156 4.320 0.000 0.000 0.215 196 A C 2.012 179.505 177.584 -0.151 0.000 1.181 196 A CA 1.438 53.396 52.037 -0.133 0.000 0.620 196 A CB -0.643 18.157 19.000 -0.333 0.000 0.821 196 A HN 0.547 nan 8.150 nan 0.000 0.443 197 N N 0.148 118.728 118.700 -0.200 0.000 2.094 197 N HA 0.189 4.929 4.740 0.000 0.000 0.182 197 N C 0.653 176.057 175.510 -0.178 0.000 1.083 197 N CA 1.926 54.861 53.050 -0.191 0.000 0.931 197 N CB -0.220 38.134 38.487 -0.221 0.000 1.056 197 N HN 0.263 nan 8.380 nan 0.000 0.454 198 A N -1.898 120.787 122.820 -0.225 0.000 2.674 198 A HA 0.710 5.030 4.320 0.000 0.000 0.286 198 A C 0.345 177.695 177.584 -0.390 0.000 0.980 198 A CA 0.389 52.286 52.037 -0.234 0.000 1.028 198 A CB -0.493 18.404 19.000 -0.171 0.000 1.199 198 A HN 1.124 nan 8.150 nan 0.000 0.499 199 A N -0.354 122.080 122.820 -0.643 0.000 2.979 199 A HA -0.170 4.150 4.320 0.000 0.000 0.260 199 A C 0.516 177.669 177.584 -0.719 0.000 1.282 199 A CA 1.324 52.521 52.037 -1.400 0.000 0.971 199 A CB -1.455 16.587 19.000 -1.597 0.000 1.124 199 A HN 0.478 nan 8.150 nan 0.000 0.826 200 R N -0.733 119.535 120.500 -0.387 0.000 2.407 200 R HA 0.523 4.863 4.340 0.000 0.000 0.303 200 R C -2.892 173.280 176.300 -0.213 0.000 0.981 200 R CA -2.324 53.637 56.100 -0.231 0.000 0.905 200 R CB 0.243 30.416 30.300 -0.211 0.000 1.099 200 R HN 0.173 nan 8.270 nan 0.000 0.459 201 P HA -0.095 nan 4.420 nan 0.000 0.263 201 P C 0.780 177.843 177.300 -0.396 0.000 1.175 201 P CA -0.020 62.935 63.100 -0.241 0.000 0.761 201 P CB 0.523 31.985 31.700 -0.396 0.000 0.794 202 L N 3.850 124.801 121.223 -0.453 0.000 2.156 202 L HA 0.147 4.487 4.340 0.000 0.000 0.208 202 L C 0.235 176.589 176.870 -0.860 0.000 1.095 202 L CA 1.750 56.153 54.840 -0.728 0.000 0.770 202 L CB -0.400 41.070 42.059 -0.982 0.000 0.914 202 L HN 0.205 nan 8.230 nan 0.000 0.439 203 F N 1.255 120.992 119.950 -0.354 0.000 2.660 203 F HA 0.411 4.938 4.527 0.000 0.000 0.352 203 F C -2.147 173.289 175.800 -0.607 0.000 1.257 203 F CA -2.466 55.316 58.000 -0.362 0.000 1.200 203 F CB 0.614 39.493 39.000 -0.202 0.000 1.473 203 F HN -0.018 nan 8.300 nan 0.000 0.561 204 P HA 0.173 nan 4.420 nan 0.000 0.212 204 P C 0.647 177.597 177.300 -0.584 0.000 1.816 204 P CA 0.148 62.304 63.100 -1.572 0.000 0.944 204 P CB 0.385 31.176 31.700 -1.515 0.000 1.896 205 G N 1.332 110.037 108.800 -0.159 0.000 2.630 205 G HA2 -0.086 3.874 3.960 0.000 0.000 0.236 205 G HA3 -0.086 3.874 3.960 0.000 0.000 0.236 205 G C 0.787 175.817 174.900 0.217 0.000 1.248 205 G CA -0.445 44.683 45.100 0.047 0.000 0.844 205 G HN 0.314 nan 8.290 nan 0.000 0.588 206 N N -0.316 118.451 118.700 0.112 0.000 2.424 206 N HA 0.103 4.843 4.740 0.000 0.000 0.178 206 N C -0.417 175.144 175.510 0.085 0.000 1.060 206 N CA 0.694 53.813 53.050 0.115 0.000 0.901 206 N CB 0.244 38.770 38.487 0.066 0.000 0.979 206 N HN 0.785 nan 8.380 nan 0.000 0.451 207 D N -2.852 117.585 120.400 0.062 0.000 2.738 207 D HA 0.053 4.693 4.640 0.000 0.000 0.308 207 D C 0.506 176.808 176.300 0.004 0.000 1.311 207 D CA -0.729 53.291 54.000 0.033 0.000 0.799 207 D CB 0.936 41.753 40.800 0.028 0.000 1.332 207 D HN -0.342 nan 8.370 nan 0.000 0.441 208 V N -0.097 119.812 119.914 -0.009 0.000 2.324 208 V HA -0.241 3.879 4.120 0.000 0.000 0.250 208 V C 1.848 177.899 176.094 -0.072 0.000 1.060 208 V CA 2.645 64.917 62.300 -0.047 0.000 1.042 208 V CB -0.856 30.956 31.823 -0.018 0.000 0.650 208 V HN 0.796 nan 8.190 nan 0.000 0.450 209 D N 0.094 120.497 120.400 0.005 0.000 2.077 209 D HA -0.226 4.414 4.640 0.000 0.000 0.196 209 D C 1.901 178.177 176.300 -0.039 0.000 0.986 209 D CA 1.727 55.769 54.000 0.070 0.000 0.829 209 D CB -0.335 40.546 40.800 0.136 0.000 0.983 209 D HN 0.449 nan 8.370 nan 0.000 0.453 210 D N -0.998 119.387 120.400 -0.025 0.000 2.182 210 D HA -0.202 4.438 4.640 0.000 0.000 0.201 210 D C 1.913 178.119 176.300 -0.156 0.000 0.986 210 D CA 1.089 55.054 54.000 -0.058 0.000 0.847 210 D CB -0.191 40.602 40.800 -0.013 0.000 0.942 210 D HN 0.128 nan 8.370 nan 0.000 0.467 211 Q N -0.011 119.690 119.800 -0.166 0.000 2.020 211 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 211 Q C 2.227 177.936 176.000 -0.485 0.000 0.982 211 Q CA 1.364 57.026 55.803 -0.234 0.000 0.838 211 Q CB -0.502 28.138 28.738 -0.164 0.000 0.899 211 Q HN 0.411 nan 8.270 nan 0.000 0.423 212 L N 0.058 120.907 121.223 -0.624 0.000 2.042 212 L HA -0.232 4.108 4.340 0.000 0.000 0.210 212 L C 2.385 178.531 176.870 -1.206 0.000 1.076 212 L CA 1.545 55.715 54.840 -1.116 0.000 0.749 212 L CB -0.376 40.968 42.059 -1.192 0.000 0.893 212 L HN 0.206 nan 8.230 nan 0.000 0.432 213 K N -0.198 119.744 120.400 -0.764 0.000 2.002 213 K HA -0.173 4.147 4.320 0.000 0.000 0.209 213 K C 2.204 178.505 176.600 -0.499 0.000 1.048 213 K CA 1.421 57.384 56.287 -0.540 0.000 0.930 213 K CB -0.194 32.175 32.500 -0.218 0.000 0.714 213 K HN 0.259 nan 8.250 nan 0.000 0.438 214 R N 0.731 121.006 120.500 -0.374 0.000 2.103 214 R HA -0.155 4.185 4.340 0.000 0.000 0.242 214 R C 2.387 178.508 176.300 -0.299 0.000 1.142 214 R CA 1.608 57.568 56.100 -0.234 0.000 0.960 214 R CB -0.636 29.598 30.300 -0.110 0.000 0.858 214 R HN 0.234 nan 8.270 nan 0.000 0.439 215 I N 0.126 120.284 120.570 -0.687 0.000 2.142 215 I HA -0.275 3.895 4.170 0.000 0.000 0.240 215 I C 1.968 177.932 176.117 -0.255 0.000 1.078 215 I CA 1.342 62.080 61.300 -0.937 0.000 1.343 215 I CB -0.325 37.083 38.000 -0.988 0.000 1.046 215 I HN 0.032 nan 8.210 nan 0.000 0.405 216 F N 1.112 120.843 119.950 -0.366 0.000 2.293 216 F HA -0.064 4.463 4.527 0.000 0.000 0.300 216 F C 2.565 178.176 175.800 -0.315 0.000 1.086 216 F CA 0.889 58.738 58.000 -0.252 0.000 1.375 216 F CB -1.140 37.733 39.000 -0.211 0.000 1.045 216 F HN -0.006 nan 8.300 nan 0.000 0.516 217 R N -0.334 119.965 120.500 -0.335 0.000 2.189 217 R HA -0.114 4.226 4.340 0.000 0.000 0.223 217 R C 1.974 178.236 176.300 -0.063 0.000 1.092 217 R CA 0.953 56.830 56.100 -0.371 0.000 0.989 217 R CB -0.346 29.717 30.300 -0.396 0.000 0.876 217 R HN 0.291 nan 8.270 nan 0.000 0.457 218 L N -0.820 120.417 121.223 0.024 0.000 2.349 218 L HA 0.103 4.443 4.340 0.000 0.000 0.200 218 L C 1.297 178.235 176.870 0.113 0.000 1.064 218 L CA 1.213 56.109 54.840 0.094 0.000 0.821 218 L CB 0.169 42.345 42.059 0.196 0.000 1.027 218 L HN -0.045 nan 8.230 nan 0.000 0.476 219 L N 0.853 122.168 121.223 0.154 0.000 2.567 219 L HA 0.479 4.819 4.340 0.000 0.000 0.225 219 L C 0.738 177.683 176.870 0.125 0.000 1.119 219 L CA 0.619 55.551 54.840 0.154 0.000 0.871 219 L CB -0.805 41.384 42.059 0.217 0.000 1.036 219 L HN 0.384 nan 8.230 nan 0.000 0.459 220 G N -0.382 108.492 108.800 0.123 0.000 3.019 220 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 220 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 220 G C -0.035 174.873 174.900 0.013 0.000 1.056 220 G CA -0.439 44.723 45.100 0.103 0.000 0.774 220 G HN -0.019 nan 8.290 nan 0.000 0.583 221 T N 5.187 119.735 114.554 -0.009 0.000 2.829 221 T HA 0.388 4.738 4.350 0.000 0.000 0.293 221 T C -1.523 173.036 174.700 -0.234 0.000 0.970 221 T CA 0.214 62.116 62.100 -0.330 0.000 1.168 221 T CB 0.658 69.502 68.868 -0.039 0.000 0.911 221 T HN 0.547 nan 8.240 nan 0.000 0.535 222 P HA 0.128 nan 4.420 nan 0.000 0.266 222 P C 0.166 177.494 177.300 0.046 0.000 1.195 222 P CA -0.275 62.826 63.100 0.002 0.000 0.768 222 P CB 0.271 32.123 31.700 0.254 0.000 0.838 223 T N -1.613 112.994 114.554 0.088 0.000 2.928 223 T HA 0.268 4.618 4.350 0.000 0.000 0.284 223 T C 0.950 175.698 174.700 0.081 0.000 1.008 223 T CA -0.747 61.392 62.100 0.065 0.000 1.057 223 T CB 1.041 69.940 68.868 0.052 0.000 1.018 223 T HN 0.316 nan 8.240 nan 0.000 0.493 224 E N 0.414 120.628 120.200 0.024 0.000 2.396 224 E HA -0.147 4.203 4.350 0.000 0.000 0.200 224 E C 1.636 178.256 176.600 0.032 0.000 1.023 224 E CA 1.019 57.410 56.400 -0.016 0.000 0.857 224 E CB 0.066 29.723 29.700 -0.072 0.000 0.775 224 E HN 0.771 nan 8.360 nan 0.000 0.525 225 E N 0.382 120.614 120.200 0.053 0.000 2.086 225 E HA -0.108 4.242 4.350 0.000 0.000 0.190 225 E C 1.796 178.455 176.600 0.098 0.000 0.975 225 E CA 0.572 57.008 56.400 0.060 0.000 0.813 225 E CB 0.169 29.896 29.700 0.044 0.000 0.768 225 E HN 0.251 nan 8.360 nan 0.000 0.457 226 Q N -0.860 119.017 119.800 0.127 0.000 2.432 226 Q HA -0.062 4.278 4.340 0.000 0.000 0.205 226 Q C 0.038 176.191 176.000 0.256 0.000 0.945 226 Q CA 0.418 56.311 55.803 0.150 0.000 0.924 226 Q CB 0.389 29.207 28.738 0.134 0.000 1.016 226 Q HN 0.207 nan 8.270 nan 0.000 0.503 227 W N 0.289 121.608 121.300 0.033 0.000 1.660 227 W HA 0.348 5.008 4.660 0.000 0.000 0.312 227 W C -2.995 173.540 176.519 0.026 0.000 0.987 227 W CA -2.734 54.638 57.345 0.045 0.000 1.268 227 W CB 0.718 30.222 29.460 0.074 0.000 1.360 227 W HN -0.102 nan 8.180 nan 0.000 0.352 228 P HA -0.220 nan 4.420 nan 0.000 0.215 228 P C 1.526 178.789 177.300 -0.061 0.000 1.163 228 P CA 3.025 66.152 63.100 0.044 0.000 0.894 228 P CB 0.095 31.837 31.700 0.069 0.000 0.791 229 S N -1.640 114.063 115.700 0.006 0.000 2.685 229 S HA 0.108 4.578 4.470 0.000 0.000 0.240 229 S C 1.411 175.873 174.600 -0.230 0.000 0.967 229 S CA -0.222 57.935 58.200 -0.071 0.000 1.009 229 S CB -1.381 61.849 63.200 0.050 0.000 0.776 229 S HN 0.187 nan 8.310 nan 0.000 0.467 230 M N 1.061 120.298 119.600 -0.605 0.000 2.248 230 M HA 0.002 4.482 4.480 0.000 0.000 0.265 230 M C 2.020 177.906 176.300 -0.689 0.000 1.079 230 M CA 1.683 56.457 55.300 -0.877 0.000 1.150 230 M CB -1.632 29.959 32.600 -1.681 0.000 1.366 230 M HN 0.287 nan 8.290 nan 0.000 0.433 231 T N -1.346 112.621 114.554 -0.979 0.000 3.007 231 T HA 0.009 4.359 4.350 0.000 0.000 0.270 231 T C 1.549 175.880 174.700 -0.615 0.000 1.107 231 T CA 1.044 62.328 62.100 -1.360 0.000 1.118 231 T CB -0.483 67.730 68.868 -1.092 0.000 0.889 231 T HN 0.538 nan 8.240 nan 0.000 0.506 232 K N 0.552 120.724 120.400 -0.379 0.000 2.487 232 K HA 0.275 4.595 4.320 0.000 0.000 0.192 232 K C 0.170 176.701 176.600 -0.115 0.000 1.027 232 K CA -0.035 56.132 56.287 -0.200 0.000 1.054 232 K CB -0.057 32.361 32.500 -0.138 0.000 0.824 232 K HN 0.429 nan 8.250 nan 0.000 0.510 233 L N 1.591 122.749 121.223 -0.109 0.000 2.305 233 L HA 0.122 4.463 4.340 0.000 0.000 0.281 233 L C -1.546 175.349 176.870 0.042 0.000 1.085 233 L CA -1.928 52.921 54.840 0.014 0.000 0.813 233 L CB 0.807 42.926 42.059 0.100 0.000 1.157 233 L HN -0.184 nan 8.230 nan 0.000 0.436 234 P HA -0.245 nan 4.420 nan 0.000 0.222 234 P C 0.346 177.693 177.300 0.078 0.000 1.155 234 P CA 1.596 64.732 63.100 0.060 0.000 0.890 234 P CB 0.179 31.922 31.700 0.071 0.000 0.790 235 D N -4.112 116.365 120.400 0.129 0.000 2.501 235 D HA 0.056 4.696 4.640 0.000 0.000 0.224 235 D C 0.130 176.518 176.300 0.146 0.000 1.202 235 D CA -0.457 53.630 54.000 0.145 0.000 0.829 235 D CB -0.128 40.778 40.800 0.177 0.000 1.023 235 D HN 0.168 nan 8.370 nan 0.000 0.499 236 Y N 2.510 122.725 120.300 -0.141 0.000 2.702 236 Y HA 0.004 4.554 4.550 0.000 0.000 0.336 236 Y C -0.168 175.544 175.900 -0.314 0.000 1.235 236 Y CA 0.376 58.148 58.100 -0.548 0.000 1.492 236 Y CB 0.403 38.487 38.460 -0.627 0.000 1.308 236 Y HN -0.303 nan 8.280 nan 0.000 0.589 237 K N 6.650 126.461 120.400 -0.983 0.000 2.525 237 K HA 0.319 4.639 4.320 0.000 0.000 0.254 237 K C -2.935 173.224 176.600 -0.735 0.000 0.934 237 K CA -1.952 54.023 56.287 -0.520 0.000 0.802 237 K CB 2.170 34.505 32.500 -0.275 0.000 1.295 237 K HN 0.339 nan 8.250 nan 0.000 0.433 238 P HA 0.120 nan 4.420 nan 0.000 0.277 238 P C -1.263 175.960 177.300 -0.128 0.000 1.354 238 P CA -0.044 62.988 63.100 -0.114 0.000 0.891 238 P CB 0.058 31.781 31.700 0.039 0.000 1.058 239 Y N 4.210 124.523 120.300 0.021 0.000 2.316 239 Y HA 0.342 4.892 4.550 0.000 0.000 0.324 239 Y C -1.354 174.594 175.900 0.080 0.000 1.267 239 Y CA -2.120 56.066 58.100 0.143 0.000 1.311 239 Y CB -0.121 38.574 38.460 0.391 0.000 1.267 239 Y HN 0.345 nan 8.280 nan 0.000 0.516 240 P HA 0.008 nan 4.420 nan 0.000 0.266 240 P C -0.479 176.753 177.300 -0.112 0.000 1.195 240 P CA 0.191 63.207 63.100 -0.141 0.000 0.768 240 P CB 0.434 31.876 31.700 -0.429 0.000 0.838 241 M N 2.852 122.408 119.600 -0.074 0.000 3.596 241 M HA 0.106 4.587 4.480 0.000 0.000 0.219 241 M C -0.360 175.967 176.300 0.046 0.000 1.471 241 M CA -0.123 55.192 55.300 0.026 0.000 1.644 241 M CB -1.567 31.042 32.600 0.015 0.000 1.083 241 M HN 0.298 nan 8.290 nan 0.000 0.579 242 Y N 0.971 121.315 120.300 0.074 0.000 2.709 242 Y HA 0.066 4.616 4.550 0.000 0.000 0.348 242 Y C -1.637 174.294 175.900 0.051 0.000 1.267 242 Y CA -1.228 56.914 58.100 0.069 0.000 1.486 242 Y CB -0.900 37.617 38.460 0.094 0.000 1.356 242 Y HN 0.401 nan 8.280 nan 0.000 0.639 243 P HA 0.213 nan 4.420 nan 0.000 0.275 243 P C -0.970 176.403 177.300 0.122 0.000 1.228 243 P CA -0.388 62.788 63.100 0.127 0.000 0.786 243 P CB 0.738 32.496 31.700 0.096 0.000 0.927 244 A N 1.809 124.682 122.820 0.089 0.000 3.063 244 A HA 0.144 4.464 4.320 0.000 0.000 0.263 244 A C 1.131 178.753 177.584 0.063 0.000 1.736 244 A CA 0.019 52.103 52.037 0.078 0.000 1.408 244 A CB -1.435 17.605 19.000 0.065 0.000 1.108 244 A HN 0.577 nan 8.150 nan 0.000 0.621 245 T N -1.384 113.208 114.554 0.064 0.000 3.650 245 T HA -0.066 4.285 4.350 0.000 0.000 0.254 245 T C 1.213 175.932 174.700 0.032 0.000 1.130 245 T CA 0.844 62.970 62.100 0.044 0.000 0.984 245 T CB -1.389 67.503 68.868 0.041 0.000 1.039 245 T HN 0.812 nan 8.240 nan 0.000 0.586 246 T N -1.376 113.202 114.554 0.039 0.000 3.582 246 T HA -0.021 4.330 4.350 0.000 0.000 0.261 246 T C 1.077 175.781 174.700 0.007 0.000 1.195 246 T CA 0.323 62.441 62.100 0.030 0.000 1.002 246 T CB -0.961 67.933 68.868 0.042 0.000 0.973 246 T HN 0.321 nan 8.240 nan 0.000 0.569 247 S N 0.813 116.514 115.700 0.001 0.000 3.456 247 S HA 0.254 4.724 4.470 0.000 0.000 0.229 247 S C 1.329 175.911 174.600 -0.030 0.000 1.416 247 S CA -0.598 57.596 58.200 -0.010 0.000 1.197 247 S CB -1.091 62.106 63.200 -0.006 0.000 1.201 247 S HN 0.483 nan 8.310 nan 0.000 0.479 248 L N 1.264 122.462 121.223 -0.041 0.000 2.551 248 L HA -0.239 4.101 4.340 0.000 0.000 0.221 248 L C 2.095 178.906 176.870 -0.098 0.000 1.124 248 L CA 1.304 56.098 54.840 -0.076 0.000 0.793 248 L CB -1.015 40.986 42.059 -0.097 0.000 0.897 248 L HN 0.407 nan 8.230 nan 0.000 0.445 249 V N -0.774 119.093 119.914 -0.078 0.000 2.568 249 V HA -0.281 3.839 4.120 0.000 0.000 0.253 249 V C 2.134 178.176 176.094 -0.086 0.000 1.072 249 V CA 1.729 63.979 62.300 -0.083 0.000 1.084 249 V CB -0.731 31.057 31.823 -0.059 0.000 0.676 249 V HN 0.596 nan 8.190 nan 0.000 0.469 250 N N -0.234 118.422 118.700 -0.074 0.000 2.443 250 N HA -0.088 4.652 4.740 0.000 0.000 0.184 250 N C 1.427 176.879 175.510 -0.097 0.000 1.037 250 N CA 1.244 54.251 53.050 -0.072 0.000 0.896 250 N CB 0.418 38.873 38.487 -0.054 0.000 0.959 250 N HN 0.460 nan 8.380 nan 0.000 0.442 251 V N -0.182 119.657 119.914 -0.124 0.000 3.477 251 V HA 0.191 4.311 4.120 0.000 0.000 0.297 251 V C 0.115 176.090 176.094 -0.198 0.000 1.433 251 V CA 0.134 62.335 62.300 -0.165 0.000 1.052 251 V CB 0.802 32.511 31.823 -0.191 0.000 0.895 251 V HN -0.062 nan 8.190 nan 0.000 0.438 252 V N 1.328 121.130 119.914 -0.187 0.000 2.939 252 V HA 0.391 4.511 4.120 0.000 0.000 0.320 252 V C -1.930 174.058 176.094 -0.176 0.000 1.101 252 V CA -0.663 61.506 62.300 -0.218 0.000 1.345 252 V CB 1.505 33.142 31.823 -0.309 0.000 1.079 252 V HN 0.275 nan 8.190 nan 0.000 0.549 253 P HA -0.116 nan 4.420 nan 0.000 0.214 253 P C 0.977 178.225 177.300 -0.085 0.000 1.163 253 P CA 1.179 64.221 63.100 -0.097 0.000 0.883 253 P CB 0.106 31.757 31.700 -0.082 0.000 0.788 254 K N -0.343 120.004 120.400 -0.088 0.000 2.942 254 K HA 0.059 4.379 4.320 0.000 0.000 0.249 254 K C 0.046 176.610 176.600 -0.061 0.000 0.911 254 K CA 0.246 56.496 56.287 -0.062 0.000 1.100 254 K CB -1.165 31.302 32.500 -0.056 0.000 0.952 254 K HN 0.155 nan 8.250 nan 0.000 0.467 255 L N 1.270 122.445 121.223 -0.080 0.000 2.464 255 L HA 0.226 4.566 4.340 0.000 0.000 0.266 255 L C -0.769 176.077 176.870 -0.040 0.000 0.965 255 L CA -0.817 53.977 54.840 -0.076 0.000 0.833 255 L CB 1.592 43.517 42.059 -0.225 0.000 1.296 255 L HN 0.115 nan 8.230 nan 0.000 0.405 256 N N 3.302 122.017 118.700 0.026 0.000 2.381 256 N HA 0.382 5.123 4.740 0.000 0.000 0.254 256 N C 0.955 176.482 175.510 0.028 0.000 1.264 256 N CA 0.045 53.115 53.050 0.033 0.000 0.942 256 N CB 0.315 38.841 38.487 0.066 0.000 1.190 256 N HN 0.646 nan 8.380 nan 0.000 0.495 257 A N -0.537 122.300 122.820 0.028 0.000 1.948 257 A HA -0.231 4.089 4.320 0.000 0.000 0.220 257 A C 2.161 179.782 177.584 0.062 0.000 1.177 257 A CA 2.420 54.474 52.037 0.029 0.000 0.636 257 A CB -1.474 17.542 19.000 0.027 0.000 0.815 257 A HN 0.860 nan 8.150 nan 0.000 0.449 258 T N -1.271 113.346 114.554 0.105 0.000 2.732 258 T HA 0.033 4.383 4.350 0.000 0.000 0.261 258 T C 1.934 176.754 174.700 0.200 0.000 1.040 258 T CA 2.042 64.251 62.100 0.182 0.000 1.145 258 T CB -0.704 68.283 68.868 0.199 0.000 0.866 258 T HN 0.450 nan 8.240 nan 0.000 0.427 259 G N 0.968 109.880 108.800 0.186 0.000 2.432 259 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 259 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 259 G C 1.887 176.705 174.900 -0.137 0.000 1.135 259 G CA 0.379 45.430 45.100 -0.081 0.000 0.767 259 G HN 0.518 nan 8.290 nan 0.000 0.550 260 R N 0.105 120.555 120.500 -0.084 0.000 2.115 260 R HA -0.035 4.305 4.340 0.000 0.000 0.230 260 R C 2.183 178.440 176.300 -0.072 0.000 1.111 260 R CA 1.324 57.354 56.100 -0.118 0.000 0.976 260 R CB -0.327 29.920 30.300 -0.090 0.000 0.870 260 R HN 0.492 nan 8.270 nan 0.000 0.445 261 D N 0.803 121.198 120.400 -0.009 0.000 2.097 261 D HA -0.183 4.457 4.640 0.000 0.000 0.195 261 D C 1.888 178.162 176.300 -0.044 0.000 0.989 261 D CA 0.752 54.774 54.000 0.037 0.000 0.827 261 D CB 0.058 40.956 40.800 0.164 0.000 0.966 261 D HN 0.018 nan 8.370 nan 0.000 0.456 262 L N 0.389 121.465 121.223 -0.245 0.000 1.990 262 L HA -0.106 4.234 4.340 0.000 0.000 0.213 262 L C 2.170 178.933 176.870 -0.178 0.000 1.072 262 L CA 1.661 56.212 54.840 -0.481 0.000 0.755 262 L CB -1.246 40.344 42.059 -0.782 0.000 0.889 262 L HN 0.321 nan 8.230 nan 0.000 0.432 263 L N -0.315 120.868 121.223 -0.067 0.000 2.129 263 L HA -0.271 4.069 4.340 0.000 0.000 0.212 263 L C 2.455 179.278 176.870 -0.078 0.000 1.087 263 L CA 1.901 56.729 54.840 -0.020 0.000 0.757 263 L CB -0.708 41.256 42.059 -0.158 0.000 0.896 263 L HN 0.526 nan 8.230 nan 0.000 0.434 264 Q N -1.124 118.636 119.800 -0.068 0.000 2.172 264 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 264 Q C 1.702 177.692 176.000 -0.017 0.000 0.964 264 Q CA 1.152 56.933 55.803 -0.037 0.000 0.855 264 Q CB -0.242 28.489 28.738 -0.012 0.000 0.918 264 Q HN 0.600 nan 8.270 nan 0.000 0.444 265 N N 0.402 119.091 118.700 -0.020 0.000 2.494 265 N HA 0.001 4.741 4.740 0.000 0.000 0.182 265 N C 1.554 177.064 175.510 0.001 0.000 1.076 265 N CA 0.599 53.652 53.050 0.006 0.000 0.908 265 N CB 0.294 38.795 38.487 0.024 0.000 0.967 265 N HN 0.260 nan 8.380 nan 0.000 0.449 266 L N -0.054 121.147 121.223 -0.037 0.000 2.202 266 L HA 0.126 4.466 4.340 0.000 0.000 0.205 266 L C 1.288 178.102 176.870 -0.095 0.000 1.083 266 L CA 0.448 55.260 54.840 -0.048 0.000 0.790 266 L CB 0.047 42.060 42.059 -0.076 0.000 0.942 266 L HN 0.004 nan 8.230 nan 0.000 0.452 267 L N 0.673 121.793 121.223 -0.172 0.000 2.805 267 L HA 0.115 4.455 4.340 0.000 0.000 0.237 267 L C 0.091 177.034 176.870 0.121 0.000 1.252 267 L CA -0.128 54.509 54.840 -0.339 0.000 1.064 267 L CB -0.371 41.453 42.059 -0.392 0.000 1.361 267 L HN 0.046 nan 8.230 nan 0.000 0.474 268 K N -0.288 120.240 120.400 0.214 0.000 2.276 268 K HA 0.121 4.441 4.320 0.000 0.000 0.283 268 K C 0.926 177.678 176.600 0.255 0.000 1.044 268 K CA -0.142 56.261 56.287 0.193 0.000 0.944 268 K CB 1.822 34.366 32.500 0.073 0.000 1.012 268 K HN 0.158 nan 8.250 nan 0.000 0.472 269 C N 1.614 120.983 119.300 0.115 0.000 2.429 269 C HA -0.101 4.360 4.460 0.000 0.000 0.277 269 C C 1.441 175.964 174.990 -0.778 0.000 1.262 269 C CA 0.207 59.113 59.018 -0.188 0.000 1.733 269 C CB -0.808 26.939 27.740 0.012 0.000 2.010 269 C HN 0.799 nan 8.230 nan 0.000 0.483 270 N N 2.015 120.258 118.700 -0.761 0.000 2.416 270 N HA 0.029 4.769 4.740 0.000 0.000 0.265 270 N C -1.252 173.922 175.510 -0.559 0.000 1.195 270 N CA -1.000 51.374 53.050 -1.127 0.000 0.943 270 N CB 1.051 39.160 38.487 -0.630 0.000 1.115 270 N HN 0.229 nan 8.380 nan 0.000 0.481 271 P HA -0.224 nan 4.420 nan 0.000 0.217 271 P C 1.200 178.434 177.300 -0.109 0.000 1.151 271 P CA 1.264 64.243 63.100 -0.201 0.000 0.849 271 P CB 0.111 31.746 31.700 -0.108 0.000 0.787 272 V N 0.187 120.035 119.914 -0.111 0.000 2.759 272 V HA -0.168 3.952 4.120 0.000 0.000 0.256 272 V C 2.692 178.766 176.094 -0.033 0.000 1.080 272 V CA 1.714 63.988 62.300 -0.044 0.000 1.101 272 V CB -1.613 30.202 31.823 -0.014 0.000 0.698 272 V HN 0.195 nan 8.190 nan 0.000 0.477 273 Q N 0.259 120.024 119.800 -0.059 0.000 2.403 273 Q HA 0.055 4.395 4.340 0.000 0.000 0.203 273 Q C 0.873 176.876 176.000 0.005 0.000 0.932 273 Q CA -0.075 55.715 55.803 -0.022 0.000 0.945 273 Q CB 0.238 28.957 28.738 -0.033 0.000 1.045 273 Q HN 0.586 nan 8.270 nan 0.000 0.511 274 R N 0.980 121.485 120.500 0.008 0.000 2.389 274 R HA 0.222 4.562 4.340 0.000 0.000 0.295 274 R C 0.123 176.446 176.300 0.038 0.000 1.075 274 R CA -0.240 55.885 56.100 0.041 0.000 1.005 274 R CB 0.925 31.265 30.300 0.065 0.000 0.987 274 R HN 0.287 nan 8.270 nan 0.000 0.452 275 I N 1.570 122.167 120.570 0.045 0.000 3.060 275 I HA -0.032 4.138 4.170 0.000 0.000 0.285 275 I C 0.475 176.624 176.117 0.053 0.000 1.190 275 I CA 0.408 61.740 61.300 0.053 0.000 1.363 275 I CB 0.819 38.855 38.000 0.060 0.000 1.396 275 I HN 0.751 nan 8.210 nan 0.000 0.607 276 S N 4.903 120.641 115.700 0.062 0.000 2.745 276 S HA 0.589 5.059 4.470 0.000 0.000 0.292 276 S C 0.872 175.524 174.600 0.086 0.000 1.133 276 S CA -0.172 58.070 58.200 0.069 0.000 0.998 276 S CB 1.548 64.785 63.200 0.062 0.000 1.087 276 S HN 0.855 nan 8.310 nan 0.000 0.551 277 A N 1.019 123.908 122.820 0.115 0.000 1.865 277 A HA -0.107 4.213 4.320 0.000 0.000 0.217 277 A C 2.027 179.639 177.584 0.046 0.000 1.191 277 A CA 1.953 54.034 52.037 0.073 0.000 0.623 277 A CB -1.507 17.542 19.000 0.082 0.000 0.826 277 A HN 0.964 nan 8.150 nan 0.000 0.444 278 E N -0.397 119.840 120.200 0.061 0.000 2.021 278 E HA -0.252 4.098 4.350 0.000 0.000 0.200 278 E C 2.039 178.687 176.600 0.080 0.000 1.015 278 E CA 1.591 58.024 56.400 0.054 0.000 0.824 278 E CB -0.346 29.391 29.700 0.061 0.000 0.762 278 E HN 0.736 nan 8.360 nan 0.000 0.454 279 E N 0.595 120.851 120.200 0.092 0.000 2.114 279 E HA -0.286 4.064 4.350 0.000 0.000 0.199 279 E C 2.065 178.770 176.600 0.176 0.000 1.008 279 E CA 1.156 57.628 56.400 0.121 0.000 0.810 279 E CB -0.248 29.516 29.700 0.108 0.000 0.739 279 E HN 0.291 nan 8.360 nan 0.000 0.456 280 A N 1.200 124.112 122.820 0.154 0.000 1.865 280 A HA -0.196 4.124 4.320 0.000 0.000 0.217 280 A C 2.224 180.012 177.584 0.340 0.000 1.191 280 A CA 1.399 53.558 52.037 0.203 0.000 0.623 280 A CB -0.824 18.248 19.000 0.119 0.000 0.826 280 A HN 0.172 nan 8.150 nan 0.000 0.444 281 L N -0.715 120.615 121.223 0.180 0.000 2.261 281 L HA -0.186 4.154 4.340 0.000 0.000 0.216 281 L C 2.015 179.034 176.870 0.249 0.000 1.114 281 L CA 0.908 55.804 54.840 0.094 0.000 0.777 281 L CB -0.329 41.684 42.059 -0.078 0.000 0.910 281 L HN 0.404 nan 8.230 nan 0.000 0.440 282 Q N -1.448 118.498 119.800 0.243 0.000 2.246 282 Q HA 0.085 4.425 4.340 0.000 0.000 0.202 282 Q C 0.209 176.359 176.000 0.250 0.000 0.883 282 Q CA 0.121 56.051 55.803 0.212 0.000 0.952 282 Q CB 0.061 28.881 28.738 0.137 0.000 1.078 282 Q HN 0.419 nan 8.270 nan 0.000 0.493 283 H N 2.332 121.559 119.070 0.261 0.000 2.582 283 H HA 0.071 4.627 4.556 0.000 0.000 0.345 283 H C -1.448 174.009 175.328 0.215 0.000 1.104 283 H CA -1.579 54.598 56.048 0.214 0.000 1.390 283 H CB 1.606 31.490 29.762 0.203 0.000 1.461 283 H HN -0.121 nan 8.280 nan 0.000 0.551 284 P HA -0.301 nan 4.420 nan 0.000 0.219 284 P C 1.375 178.791 177.300 0.195 0.000 1.158 284 P CA 1.592 64.710 63.100 0.030 0.000 0.895 284 P CB -0.282 31.354 31.700 -0.107 0.000 0.792 285 Y N 0.190 120.626 120.300 0.227 0.000 2.172 285 Y HA -0.202 4.348 4.550 0.000 0.000 0.280 285 Y C 0.877 176.660 175.900 -0.195 0.000 1.209 285 Y CA 1.094 59.166 58.100 -0.046 0.000 1.171 285 Y CB -1.008 37.297 38.460 -0.257 0.000 0.965 285 Y HN -0.229 nan 8.280 nan 0.000 0.520 286 F N -0.304 119.701 119.950 0.091 0.000 2.378 286 F HA 0.512 5.039 4.527 0.000 0.000 0.325 286 F C 0.537 176.288 175.800 -0.082 0.000 1.097 286 F CA -0.005 57.950 58.000 -0.075 0.000 1.079 286 F CB 1.513 40.580 39.000 0.113 0.000 1.240 286 F HN -0.240 nan 8.300 nan 0.000 0.519 287 S N 0.000 115.739 115.700 0.066 0.000 2.498 287 S HA 0.000 4.470 4.470 0.000 0.000 0.327 287 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 287 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 287 S HN 0.000 nan 8.310 nan 0.000 0.517