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 2q0x_1_B DATA FIRST_RESID 9 DATA SEQUENCE RPEPVQGHLF TYYKDPYCKI PVFMMNMDAR RCVLWVGGQT ESLLSFDYFT DATA SEQUENCE NLAEELQGDW AFVQVEVPSG KIGSGPQDHA HDAEDVDDLI GILLRDHCMN DATA SEQUENCE EVALFATSTG TQLVFELLEN SAHKSSITRV ILHGVVCDPE NPLFTPEGCA DATA SEQUENCE ARKEHVEKLM AEGRGEDSLA MLKHYDIPIT PARLAGGGFP TLQEAVWNPC DATA SEQUENCE IRKEFDVLRR SVGVIKVPLL LMLAHNVQYK PSDEEVGTVL EGVRDHTGCN DATA SEQUENCE RVTVSYFNDT CDELRRVLKA AESEHVAAIL QFLADEDEFR TET 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.289 176.300 -0.019 0.000 0.893 9 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 9 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 10 P HA 0.118 nan 4.420 nan 0.000 0.269 10 P C -0.739 176.555 177.300 -0.010 0.000 1.209 10 P CA -0.255 62.839 63.100 -0.011 0.000 0.776 10 P CB 0.575 32.267 31.700 -0.013 0.000 0.876 11 E N 2.113 122.313 120.200 0.000 0.000 2.408 11 E HA 0.129 4.479 4.350 -0.000 0.000 0.259 11 E C -1.963 174.640 176.600 0.005 0.000 1.110 11 E CA -1.382 55.020 56.400 0.003 0.000 0.929 11 E CB -0.614 29.092 29.700 0.011 0.000 0.971 11 E HN 0.341 nan 8.360 nan 0.000 0.438 12 P HA -0.027 nan 4.420 nan 0.000 0.264 12 P C -0.569 176.754 177.300 0.038 0.000 1.193 12 P CA 0.028 63.130 63.100 0.004 0.000 0.763 12 P CB 0.335 32.033 31.700 -0.002 0.000 0.810 13 V N 1.216 121.169 119.914 0.066 0.000 2.472 13 V HA 0.405 4.525 4.120 -0.000 0.000 0.290 13 V C 0.035 176.265 176.094 0.226 0.000 1.037 13 V CA -0.931 61.453 62.300 0.140 0.000 0.908 13 V CB 1.363 33.297 31.823 0.186 0.000 0.985 13 V HN 0.466 nan 8.190 nan 0.000 0.454 14 Q N 2.056 121.973 119.800 0.196 0.000 2.340 14 Q HA 0.650 4.990 4.340 -0.000 0.000 0.249 14 Q C 0.131 176.272 176.000 0.235 0.000 0.957 14 Q CA 0.516 56.437 55.803 0.196 0.000 0.882 14 Q CB 1.341 30.140 28.738 0.101 0.000 1.235 14 Q HN 1.296 nan 8.270 nan 0.000 0.439 15 G N 1.537 110.442 108.800 0.175 0.000 2.428 15 G HA2 0.249 4.208 3.960 -0.000 0.000 0.304 15 G HA3 0.249 4.208 3.960 -0.000 0.000 0.304 15 G C -2.019 172.774 174.900 -0.178 0.000 1.303 15 G CA -0.782 44.205 45.100 -0.188 0.000 0.825 15 G HN 0.667 nan 8.290 nan 0.000 0.484 16 H N -1.041 117.850 119.070 -0.299 0.000 2.469 16 H HA 0.696 5.252 4.556 -0.000 0.000 0.342 16 H C -0.630 174.724 175.328 0.043 0.000 1.115 16 H CA -0.401 55.620 56.048 -0.045 0.000 1.204 16 H CB 2.016 31.769 29.762 -0.016 0.000 1.492 16 H HN 0.430 nan 8.280 nan 0.000 0.499 17 L N 5.263 126.660 121.223 0.290 0.000 2.322 17 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 17 L C -1.448 175.620 176.870 0.331 0.000 1.014 17 L CA -0.599 54.427 54.840 0.309 0.000 0.815 17 L CB 0.188 42.410 42.059 0.273 0.000 1.247 17 L HN 0.594 nan 8.230 nan 0.000 0.421 18 F N 1.195 121.214 119.950 0.115 0.000 2.664 18 F HA 0.919 5.446 4.527 -0.000 0.000 0.317 18 F C -0.666 175.185 175.800 0.085 0.000 1.108 18 F CA -0.457 57.600 58.000 0.095 0.000 0.957 18 F CB 1.389 40.453 39.000 0.106 0.000 1.365 18 F HN 0.543 nan 8.300 nan 0.000 0.475 19 T N -0.350 114.238 114.554 0.058 0.000 2.908 19 T HA 0.742 5.092 4.350 -0.000 0.000 0.290 19 T C -1.398 173.388 174.700 0.143 0.000 1.034 19 T CA -0.566 61.463 62.100 -0.118 0.000 1.010 19 T CB 1.684 70.445 68.868 -0.178 0.000 1.068 19 T HN 1.066 nan 8.240 nan 0.000 0.481 20 Y N -0.287 119.983 120.300 -0.050 0.000 2.485 20 Y HA 0.755 5.305 4.550 -0.000 0.000 0.345 20 Y C -1.372 174.537 175.900 0.015 0.000 0.998 20 Y CA -2.276 55.875 58.100 0.085 0.000 1.059 20 Y CB 0.797 39.386 38.460 0.215 0.000 1.234 20 Y HN 0.654 nan 8.280 nan 0.000 0.461 21 Y N 3.133 123.508 120.300 0.126 0.000 2.335 21 Y HA 0.249 4.799 4.550 -0.000 0.000 0.331 21 Y C 1.309 177.223 175.900 0.025 0.000 1.094 21 Y CA -0.114 57.999 58.100 0.021 0.000 1.253 21 Y CB 1.283 39.775 38.460 0.054 0.000 1.203 21 Y HN 0.804 nan 8.280 nan 0.000 0.508 22 K N 1.414 121.900 120.400 0.143 0.000 2.103 22 K HA -0.021 4.299 4.320 -0.000 0.000 0.215 22 K C 0.112 176.795 176.600 0.139 0.000 1.027 22 K CA 0.823 57.172 56.287 0.104 0.000 0.953 22 K CB -0.273 32.239 32.500 0.020 0.000 0.904 22 K HN 0.878 nan 8.250 nan 0.000 0.454 23 D N 0.034 120.508 120.400 0.125 0.000 2.511 23 D HA 0.114 4.754 4.640 -0.000 0.000 0.276 23 D C -2.248 174.126 176.300 0.122 0.000 1.220 23 D CA -1.738 52.323 54.000 0.103 0.000 1.077 23 D CB -0.011 40.855 40.800 0.110 0.000 1.126 23 D HN 0.063 nan 8.370 nan 0.000 0.583 24 P HA 0.220 nan 4.420 nan 0.000 0.231 24 P C -0.891 176.268 177.300 -0.235 0.000 1.833 24 P CA -0.089 62.915 63.100 -0.160 0.000 1.023 24 P CB -0.608 30.844 31.700 -0.414 0.000 1.643 25 Y N -1.670 118.702 120.300 0.121 0.000 2.767 25 Y HA 0.268 4.818 4.550 -0.000 0.000 0.254 25 Y C 0.135 176.074 175.900 0.066 0.000 1.133 25 Y CA -0.301 57.852 58.100 0.087 0.000 1.225 25 Y CB 0.633 39.117 38.460 0.039 0.000 1.312 25 Y HN 0.008 nan 8.280 nan 0.000 0.560 26 C N 1.641 121.060 119.300 0.198 0.000 2.679 26 C HA 0.379 4.839 4.460 -0.000 0.000 0.354 26 C C -0.453 174.529 174.990 -0.013 0.000 1.067 26 C CA -1.388 57.676 59.018 0.077 0.000 1.317 26 C CB 0.337 28.113 27.740 0.060 0.000 1.843 26 C HN 0.187 nan 8.230 nan 0.000 0.459 27 K N 2.546 122.870 120.400 -0.126 0.000 2.159 27 K HA 0.706 5.026 4.320 -0.000 0.000 0.266 27 K C -0.838 175.590 176.600 -0.287 0.000 0.975 27 K CA -0.355 55.755 56.287 -0.296 0.000 0.865 27 K CB 1.817 34.106 32.500 -0.352 0.000 1.087 27 K HN 0.575 nan 8.250 nan 0.000 0.446 28 I N 5.177 125.479 120.570 -0.447 0.000 2.354 28 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 28 I C -2.148 173.741 176.117 -0.380 0.000 1.007 28 I CA -2.392 58.632 61.300 -0.460 0.000 1.167 28 I CB 1.519 39.060 38.000 -0.765 0.000 1.320 28 I HN 0.316 nan 8.210 nan 0.000 0.458 29 P HA 0.266 nan 4.420 nan 0.000 0.282 29 P C -0.871 176.319 177.300 -0.183 0.000 1.249 29 P CA -0.301 62.681 63.100 -0.198 0.000 0.806 29 P CB 1.794 33.432 31.700 -0.103 0.000 0.984 30 V N 3.721 123.458 119.914 -0.295 0.000 2.577 30 V HA 0.394 4.514 4.120 -0.000 0.000 0.303 30 V C -0.714 175.349 176.094 -0.052 0.000 1.042 30 V CA -0.487 61.656 62.300 -0.262 0.000 0.872 30 V CB 1.709 33.136 31.823 -0.660 0.000 0.998 30 V HN 0.473 nan 8.190 nan 0.000 0.423 31 F N 5.791 125.705 119.950 -0.060 0.000 2.449 31 F HA 0.743 5.270 4.527 -0.000 0.000 0.342 31 F C -0.174 175.655 175.800 0.049 0.000 1.127 31 F CA -0.549 57.465 58.000 0.023 0.000 0.975 31 F CB 1.368 40.392 39.000 0.041 0.000 1.146 31 F HN 0.381 nan 8.300 nan 0.000 0.444 32 M N 7.762 127.093 119.600 -0.448 0.000 2.294 32 M HA 0.496 4.976 4.480 -0.000 0.000 0.335 32 M C -1.063 174.998 176.300 -0.399 0.000 1.079 32 M CA -0.411 54.714 55.300 -0.292 0.000 0.982 32 M CB 2.210 34.732 32.600 -0.130 0.000 1.651 32 M HN 0.536 nan 8.290 nan 0.000 0.437 33 M N 3.025 122.519 119.600 -0.177 0.000 2.393 33 M HA 0.410 4.890 4.480 -0.000 0.000 0.316 33 M C -0.401 175.921 176.300 0.038 0.000 1.087 33 M CA -0.653 54.608 55.300 -0.064 0.000 0.937 33 M CB 1.846 34.487 32.600 0.069 0.000 1.668 33 M HN 0.687 nan 8.290 nan 0.000 0.438 34 N N 2.148 120.871 118.700 0.039 0.000 2.708 34 N HA -0.137 4.603 4.740 -0.000 0.000 0.255 34 N C -0.027 175.504 175.510 0.035 0.000 1.046 34 N CA 0.433 53.513 53.050 0.051 0.000 0.715 34 N CB -0.593 37.941 38.487 0.080 0.000 0.895 34 N HN 0.740 nan 8.380 nan 0.000 0.545 35 M N -0.219 119.380 119.600 -0.002 0.000 2.659 35 M HA -0.037 4.443 4.480 -0.000 0.000 0.243 35 M C 1.590 177.877 176.300 -0.022 0.000 1.111 35 M CA 0.732 56.020 55.300 -0.019 0.000 1.070 35 M CB -0.491 32.071 32.600 -0.065 0.000 1.525 35 M HN 0.283 nan 8.290 nan 0.000 0.517 36 D N 0.658 121.049 120.400 -0.015 0.000 2.265 36 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 36 D C 0.763 177.047 176.300 -0.026 0.000 0.977 36 D CA 0.506 54.495 54.000 -0.019 0.000 0.871 36 D CB -0.268 40.527 40.800 -0.007 0.000 0.925 36 D HN 0.253 nan 8.370 nan 0.000 0.485 37 A N 0.313 123.120 122.820 -0.021 0.000 2.327 37 A HA 0.495 4.815 4.320 -0.000 0.000 0.255 37 A C 1.677 179.218 177.584 -0.072 0.000 1.099 37 A CA 0.462 52.468 52.037 -0.052 0.000 0.801 37 A CB 0.352 19.330 19.000 -0.037 0.000 1.062 37 A HN 0.324 nan 8.150 nan 0.000 0.496 38 R N 0.051 120.476 120.500 -0.126 0.000 2.334 38 R HA 0.303 4.643 4.340 -0.000 0.000 0.216 38 R C 0.655 176.868 176.300 -0.145 0.000 0.905 38 R CA 1.046 57.072 56.100 -0.123 0.000 1.064 38 R CB -0.645 29.574 30.300 -0.135 0.000 1.046 38 R HN 0.955 nan 8.270 nan 0.000 0.508 39 R N -1.666 118.731 120.500 -0.172 0.000 2.716 39 R HA 0.664 5.004 4.340 -0.000 0.000 0.271 39 R C -1.127 175.236 176.300 0.106 0.000 1.028 39 R CA -0.178 55.835 56.100 -0.145 0.000 0.883 39 R CB 0.623 30.604 30.300 -0.532 0.000 1.250 39 R HN 0.335 nan 8.270 nan 0.000 0.465 40 C N -0.629 118.878 119.300 0.344 0.000 2.797 40 C HA 0.770 5.230 4.460 -0.000 0.000 0.306 40 C C -0.099 175.161 174.990 0.450 0.000 1.207 40 C CA -0.913 58.349 59.018 0.408 0.000 1.507 40 C CB 1.367 29.210 27.740 0.172 0.000 2.028 40 C HN 0.599 nan 8.230 nan 0.000 0.475 41 V N 2.982 123.070 119.914 0.290 0.000 2.461 41 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 41 V C 0.011 176.107 176.094 0.003 0.000 1.047 41 V CA 0.016 62.364 62.300 0.080 0.000 0.955 41 V CB 1.064 32.942 31.823 0.091 0.000 0.988 41 V HN 0.814 nan 8.190 nan 0.000 0.471 42 L N 6.485 127.717 121.223 0.015 0.000 2.298 42 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 42 L C -1.040 175.833 176.870 0.005 0.000 1.013 42 L CA -0.284 54.531 54.840 -0.041 0.000 0.824 42 L CB 1.101 43.151 42.059 -0.015 0.000 1.221 42 L HN 0.759 nan 8.230 nan 0.000 0.418 43 W N 6.470 127.592 121.300 -0.297 0.000 2.390 43 W HA 0.645 5.305 4.660 -0.000 0.000 0.312 43 W C -1.467 174.932 176.519 -0.200 0.000 1.123 43 W CA -0.547 56.618 57.345 -0.301 0.000 1.202 43 W CB 1.374 30.529 29.460 -0.508 0.000 1.251 43 W HN 0.473 nan 8.180 nan 0.000 0.511 44 V N 7.334 126.600 119.914 -1.080 0.000 2.876 44 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 44 V C -0.088 175.107 176.094 -1.498 0.000 1.085 44 V CA -0.299 61.278 62.300 -1.205 0.000 0.945 44 V CB 1.660 33.177 31.823 -0.509 0.000 1.017 44 V HN 0.786 nan 8.190 nan 0.000 0.428 45 G N 2.955 110.978 108.800 -1.295 0.000 3.211 45 G HA2 0.693 4.653 3.960 -0.000 0.000 0.262 45 G HA3 0.693 4.653 3.960 -0.000 0.000 0.262 45 G C 0.123 174.900 174.900 -0.204 0.000 1.352 45 G CA -0.299 44.426 45.100 -0.624 0.000 1.004 45 G HN 1.224 nan 8.290 nan 0.000 0.559 46 G N -1.444 107.361 108.800 0.009 0.000 2.667 46 G HA2 0.332 4.292 3.960 -0.000 0.000 0.250 46 G HA3 0.332 4.292 3.960 -0.000 0.000 0.250 46 G C 0.663 175.579 174.900 0.028 0.000 1.212 46 G CA -0.095 45.033 45.100 0.047 0.000 0.874 46 G HN 0.557 nan 8.290 nan 0.000 0.561 47 Q N -1.136 118.686 119.800 0.037 0.000 2.224 47 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 47 Q C 2.469 178.488 176.000 0.032 0.000 0.970 47 Q CA 1.560 57.379 55.803 0.026 0.000 0.865 47 Q CB 0.044 28.799 28.738 0.030 0.000 0.922 47 Q HN 0.708 nan 8.270 nan 0.000 0.445 48 T N -2.729 111.851 114.554 0.043 0.000 3.163 48 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 48 T C 0.146 174.869 174.700 0.038 0.000 1.056 48 T CA -0.246 61.874 62.100 0.033 0.000 0.947 48 T CB 0.200 69.085 68.868 0.028 0.000 1.016 48 T HN 0.026 nan 8.240 nan 0.000 0.554 49 E N 2.139 122.387 120.200 0.081 0.000 2.216 49 E HA 0.479 4.829 4.350 -0.000 0.000 0.279 49 E C -0.176 176.539 176.600 0.192 0.000 0.997 49 E CA -0.601 55.887 56.400 0.147 0.000 0.817 49 E CB 1.430 31.317 29.700 0.311 0.000 1.096 49 E HN 0.505 nan 8.360 nan 0.000 0.393 50 S N 2.506 118.294 115.700 0.146 0.000 2.681 50 S HA 0.433 4.903 4.470 -0.000 0.000 0.299 50 S C 0.181 174.886 174.600 0.174 0.000 1.113 50 S CA -0.945 57.324 58.200 0.115 0.000 1.013 50 S CB 0.640 63.845 63.200 0.007 0.000 1.076 50 S HN 0.412 nan 8.310 nan 0.000 0.534 51 L N 1.718 123.030 121.223 0.149 0.000 2.593 51 L HA 0.021 4.361 4.340 -0.000 0.000 0.287 51 L C 0.475 177.336 176.870 -0.014 0.000 1.243 51 L CA 0.097 55.005 54.840 0.114 0.000 0.890 51 L CB -0.541 41.534 42.059 0.025 0.000 1.134 51 L HN 0.795 nan 8.230 nan 0.000 0.502 52 L N 2.258 123.473 121.223 -0.013 0.000 3.737 52 L HA -0.308 4.032 4.340 -0.000 0.000 0.418 52 L C 1.797 178.507 176.870 -0.267 0.000 1.216 52 L CA 0.471 55.271 54.840 -0.066 0.000 0.915 52 L CB -1.408 40.614 42.059 -0.063 0.000 1.834 52 L HN 0.926 nan 8.230 nan 0.000 0.943 53 S N -0.245 115.237 115.700 -0.362 0.000 2.380 53 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 53 S C 0.621 174.750 174.600 -0.784 0.000 1.043 53 S CA 1.332 59.253 58.200 -0.465 0.000 1.038 53 S CB -0.040 62.962 63.200 -0.329 0.000 0.872 53 S HN 0.374 nan 8.310 nan 0.000 0.456 54 F N 1.789 121.118 119.950 -1.035 0.000 2.411 54 F HA 0.373 4.900 4.527 -0.000 0.000 0.352 54 F C 0.971 176.267 175.800 -0.839 0.000 1.123 54 F CA -0.966 56.411 58.000 -1.037 0.000 1.044 54 F CB 1.260 39.280 39.000 -1.633 0.000 1.135 54 F HN -0.033 nan 8.300 nan 0.000 0.461 55 D N 1.530 121.760 120.400 -0.283 0.000 2.158 55 D HA -0.281 4.359 4.640 -0.000 0.000 0.197 55 D C 1.973 178.225 176.300 -0.080 0.000 0.995 55 D CA 1.770 55.681 54.000 -0.148 0.000 0.846 55 D CB -0.420 40.335 40.800 -0.076 0.000 0.941 55 D HN 0.745 nan 8.370 nan 0.000 0.456 56 Y N -0.700 119.533 120.300 -0.111 0.000 2.569 56 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 56 Y C 1.773 177.695 175.900 0.037 0.000 1.144 56 Y CA 0.402 58.467 58.100 -0.059 0.000 1.321 56 Y CB -0.607 37.797 38.460 -0.094 0.000 0.982 56 Y HN -0.210 nan 8.280 nan 0.000 0.558 57 F N 2.119 121.766 119.950 -0.505 0.000 2.161 57 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 57 F C 2.731 178.319 175.800 -0.354 0.000 1.089 57 F CA 1.311 58.997 58.000 -0.523 0.000 1.282 57 F CB -1.462 37.317 39.000 -0.369 0.000 1.010 57 F HN 0.382 nan 8.300 nan 0.000 0.485 58 T N -1.858 112.711 114.554 0.026 0.000 2.746 58 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 58 T C 1.712 176.412 174.700 -0.001 0.000 1.039 58 T CA 1.781 63.895 62.100 0.024 0.000 1.142 58 T CB -0.837 68.054 68.868 0.039 0.000 0.866 58 T HN 0.214 nan 8.240 nan 0.000 0.444 59 N N 1.307 120.021 118.700 0.023 0.000 2.171 59 N HA 0.101 4.841 4.740 -0.000 0.000 0.184 59 N C 1.674 177.185 175.510 0.001 0.000 1.021 59 N CA 0.880 53.950 53.050 0.033 0.000 0.854 59 N CB -0.475 38.055 38.487 0.072 0.000 0.994 59 N HN 0.173 nan 8.380 nan 0.000 0.426 60 L N 1.239 122.456 121.223 -0.010 0.000 1.971 60 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 60 L C 2.080 178.806 176.870 -0.241 0.000 1.072 60 L CA 1.840 56.608 54.840 -0.119 0.000 0.758 60 L CB -1.074 40.861 42.059 -0.207 0.000 0.889 60 L HN 0.205 nan 8.230 nan 0.000 0.433 61 A N -1.143 121.430 122.820 -0.411 0.000 1.917 61 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 61 A C 2.351 179.909 177.584 -0.043 0.000 1.182 61 A CA 2.042 53.930 52.037 -0.248 0.000 0.633 61 A CB -0.829 18.077 19.000 -0.156 0.000 0.819 61 A HN 0.653 nan 8.150 nan 0.000 0.448 62 E N -0.568 119.615 120.200 -0.027 0.000 2.072 62 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 62 E C 1.799 178.412 176.600 0.022 0.000 0.985 62 E CA 1.149 57.558 56.400 0.015 0.000 0.801 62 E CB -0.074 29.639 29.700 0.020 0.000 0.750 62 E HN 0.588 nan 8.360 nan 0.000 0.452 63 E N 0.511 120.717 120.200 0.011 0.000 2.106 63 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 63 E C 2.269 178.898 176.600 0.049 0.000 0.984 63 E CA 0.611 57.027 56.400 0.026 0.000 0.806 63 E CB -0.151 29.561 29.700 0.020 0.000 0.750 63 E HN 0.393 nan 8.360 nan 0.000 0.458 64 L N 0.930 122.185 121.223 0.053 0.000 2.291 64 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 64 L C 1.675 178.626 176.870 0.135 0.000 1.120 64 L CA 0.181 55.097 54.840 0.127 0.000 0.799 64 L CB -0.289 41.858 42.059 0.147 0.000 0.925 64 L HN 0.094 nan 8.230 nan 0.000 0.446 65 Q N 0.855 120.708 119.800 0.089 0.000 2.320 65 Q HA -0.024 4.316 4.340 -0.000 0.000 0.311 65 Q C 1.018 177.054 176.000 0.060 0.000 1.083 65 Q CA 1.172 57.020 55.803 0.074 0.000 1.001 65 Q CB 0.331 29.102 28.738 0.055 0.000 1.074 65 Q HN 0.463 nan 8.270 nan 0.000 0.379 66 G N 3.860 112.689 108.800 0.048 0.000 2.232 66 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 66 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 66 G C 0.501 175.400 174.900 -0.002 0.000 0.996 66 G CA 0.365 45.476 45.100 0.020 0.000 0.626 66 G HN 0.681 nan 8.290 nan 0.000 0.509 67 D N -1.351 119.065 120.400 0.028 0.000 3.084 67 D HA 0.312 4.952 4.640 -0.000 0.000 0.294 67 D C 0.177 176.391 176.300 -0.143 0.000 1.165 67 D CA 0.420 54.400 54.000 -0.034 0.000 1.008 67 D CB 0.395 41.253 40.800 0.097 0.000 1.266 67 D HN 0.365 nan 8.370 nan 0.000 0.449 68 W N 1.100 122.414 121.300 0.025 0.000 2.736 68 W HA 0.770 5.430 4.660 -0.000 0.000 0.335 68 W C -0.114 176.442 176.519 0.062 0.000 1.059 68 W CA -1.065 56.304 57.345 0.041 0.000 1.226 68 W CB 1.532 31.026 29.460 0.057 0.000 1.416 68 W HN -0.032 nan 8.180 nan 0.000 0.505 69 A N 2.650 125.651 122.820 0.301 0.000 2.346 69 A HA 0.574 4.894 4.320 -0.000 0.000 0.252 69 A C -1.528 176.250 177.584 0.322 0.000 1.089 69 A CA -0.076 52.100 52.037 0.232 0.000 0.797 69 A CB 0.300 19.379 19.000 0.131 0.000 1.047 69 A HN 0.640 nan 8.150 nan 0.000 0.494 70 F N 1.345 121.337 119.950 0.070 0.000 2.499 70 F HA 0.550 5.077 4.527 -0.000 0.000 0.333 70 F C -0.818 174.997 175.800 0.025 0.000 1.138 70 F CA -0.502 57.523 58.000 0.041 0.000 0.945 70 F CB 1.715 40.719 39.000 0.008 0.000 1.181 70 F HN 0.344 nan 8.300 nan 0.000 0.435 71 V N 5.582 125.241 119.914 -0.426 0.000 2.604 71 V HA 0.483 4.603 4.120 -0.000 0.000 0.305 71 V C -0.922 174.969 176.094 -0.337 0.000 1.043 71 V CA -0.684 61.453 62.300 -0.270 0.000 0.888 71 V CB 1.922 33.678 31.823 -0.112 0.000 0.995 71 V HN 0.694 nan 8.190 nan 0.000 0.429 72 Q N 2.318 122.058 119.800 -0.100 0.000 2.356 72 Q HA 0.760 5.100 4.340 -0.000 0.000 0.270 72 Q C -1.359 174.722 176.000 0.135 0.000 1.058 72 Q CA -0.631 55.236 55.803 0.107 0.000 0.802 72 Q CB 3.183 32.067 28.738 0.244 0.000 1.303 72 Q HN 0.551 nan 8.270 nan 0.000 0.444 73 V N 1.925 121.911 119.914 0.119 0.000 2.735 73 V HA 0.346 4.466 4.120 -0.000 0.000 0.310 73 V C -1.144 174.967 176.094 0.030 0.000 1.061 73 V CA -0.512 61.814 62.300 0.044 0.000 0.913 73 V CB 2.090 33.922 31.823 0.014 0.000 1.005 73 V HN 0.776 nan 8.190 nan 0.000 0.428 74 E N 4.034 124.248 120.200 0.023 0.000 2.167 74 E HA 0.357 4.707 4.350 -0.000 0.000 0.284 74 E C -0.657 175.912 176.600 -0.051 0.000 1.016 74 E CA -0.503 55.900 56.400 0.005 0.000 0.817 74 E CB 1.775 31.490 29.700 0.025 0.000 1.080 74 E HN 0.632 nan 8.360 nan 0.000 0.397 75 V N 6.453 126.320 119.914 -0.079 0.000 2.557 75 V HA -0.082 4.038 4.120 -0.000 0.000 0.301 75 V C -1.453 174.615 176.094 -0.043 0.000 1.026 75 V CA -0.670 61.588 62.300 -0.069 0.000 1.137 75 V CB 0.411 32.187 31.823 -0.078 0.000 0.917 75 V HN 0.693 nan 8.190 nan 0.000 0.484 76 P HA -0.149 nan 4.420 nan 0.000 0.216 76 P C 1.712 179.001 177.300 -0.018 0.000 1.150 76 P CA 1.665 64.743 63.100 -0.035 0.000 0.843 76 P CB 0.044 31.727 31.700 -0.027 0.000 0.787 77 S N -1.423 114.274 115.700 -0.005 0.000 2.603 77 S HA 0.037 4.506 4.470 -0.000 0.000 0.229 77 S C 2.021 176.622 174.600 0.001 0.000 0.972 77 S CA 0.785 58.986 58.200 0.003 0.000 0.935 77 S CB -1.518 61.693 63.200 0.018 0.000 0.769 77 S HN 0.197 nan 8.310 nan 0.000 0.536 78 G N 0.465 109.263 108.800 -0.005 0.000 2.744 78 G HA2 0.111 4.071 3.960 -0.000 0.000 0.211 78 G HA3 0.111 4.071 3.960 -0.000 0.000 0.211 78 G C 0.365 175.264 174.900 -0.002 0.000 1.143 78 G CA -0.087 45.014 45.100 0.000 0.000 0.788 78 G HN 0.483 nan 8.290 nan 0.000 0.534 79 K N 0.006 120.401 120.400 -0.009 0.000 2.156 79 K HA 0.534 4.854 4.320 -0.000 0.000 0.254 79 K C -0.362 176.231 176.600 -0.010 0.000 0.950 79 K CA -1.009 55.271 56.287 -0.011 0.000 0.849 79 K CB 1.130 33.619 32.500 -0.019 0.000 1.100 79 K HN -0.131 nan 8.250 nan 0.000 0.434 80 I N 2.791 123.355 120.570 -0.010 0.000 2.710 80 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 80 I C 1.180 177.288 176.117 -0.015 0.000 1.181 80 I CA 1.574 62.867 61.300 -0.012 0.000 1.430 80 I CB 0.566 38.559 38.000 -0.012 0.000 1.367 80 I HN 0.826 nan 8.210 nan 0.000 0.577 81 G N 3.650 112.438 108.800 -0.020 0.000 2.160 81 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 81 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 81 G C 0.824 175.711 174.900 -0.021 0.000 1.022 81 G CA 0.557 45.641 45.100 -0.026 0.000 0.741 81 G HN 0.867 nan 8.290 nan 0.000 0.508 82 S N -1.538 114.152 115.700 -0.017 0.000 2.562 82 S HA 0.493 4.963 4.470 -0.000 0.000 0.221 82 S C 1.807 176.394 174.600 -0.022 0.000 0.975 82 S CA 1.325 59.517 58.200 -0.013 0.000 0.918 82 S CB 0.610 63.805 63.200 -0.010 0.000 0.772 82 S HN 2.149 nan 8.310 nan 0.000 0.531 83 G N 1.813 110.593 108.800 -0.033 0.000 4.455 83 G HA2 0.075 4.035 3.960 -0.000 0.000 0.182 83 G HA3 0.075 4.035 3.960 -0.000 0.000 0.182 83 G C -2.390 172.480 174.900 -0.051 0.000 1.631 83 G CA -0.161 44.909 45.100 -0.050 0.000 0.878 83 G HN 0.580 nan 8.290 nan 0.000 0.295 84 P HA 0.470 nan 4.420 nan 0.000 0.279 84 P C -0.852 176.428 177.300 -0.032 0.000 1.239 84 P CA -0.010 63.072 63.100 -0.031 0.000 0.789 84 P CB 1.779 33.465 31.700 -0.023 0.000 0.933 85 Q N 1.522 121.312 119.800 -0.017 0.000 2.299 85 Q HA 0.154 4.494 4.340 -0.000 0.000 0.246 85 Q C 0.197 176.226 176.000 0.047 0.000 0.935 85 Q CA -0.598 55.203 55.803 -0.003 0.000 0.887 85 Q CB 0.852 29.602 28.738 0.021 0.000 1.223 85 Q HN 0.531 nan 8.270 nan 0.000 0.439 86 D N 0.289 120.750 120.400 0.102 0.000 2.478 86 D HA -0.047 4.593 4.640 -0.000 0.000 0.269 86 D C 0.787 177.192 176.300 0.175 0.000 1.232 86 D CA 0.119 54.211 54.000 0.154 0.000 1.059 86 D CB 0.189 41.103 40.800 0.191 0.000 1.104 86 D HN 0.848 nan 8.370 nan 0.000 0.566 87 H N -1.779 117.320 119.070 0.048 0.000 2.389 87 H HA 0.110 4.666 4.556 -0.000 0.000 0.299 87 H C 1.703 177.050 175.328 0.032 0.000 1.081 87 H CA 1.459 57.528 56.048 0.036 0.000 1.345 87 H CB -0.101 29.676 29.762 0.025 0.000 1.393 87 H HN 0.357 nan 8.280 nan 0.000 0.520 88 A N 0.999 123.507 122.820 -0.520 0.000 1.930 88 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 88 A C 1.816 179.223 177.584 -0.295 0.000 1.175 88 A CA 1.594 53.343 52.037 -0.479 0.000 0.627 88 A CB -0.754 17.947 19.000 -0.499 0.000 0.815 88 A HN 0.629 nan 8.150 nan 0.000 0.443 89 H N -0.531 118.490 119.070 -0.083 0.000 2.395 89 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 89 H C 1.534 176.860 175.328 -0.003 0.000 1.070 89 H CA 1.365 57.398 56.048 -0.026 0.000 1.356 89 H CB 0.002 29.758 29.762 -0.010 0.000 1.401 89 H HN 0.386 nan 8.280 nan 0.000 0.524 90 D N 0.196 120.653 120.400 0.095 0.000 2.117 90 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 90 D C 2.242 178.564 176.300 0.038 0.000 0.987 90 D CA 1.172 55.209 54.000 0.061 0.000 0.829 90 D CB -0.337 40.494 40.800 0.050 0.000 0.961 90 D HN 0.407 nan 8.370 nan 0.000 0.460 91 A N 0.644 123.467 122.820 0.006 0.000 1.902 91 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 91 A C 2.110 179.701 177.584 0.011 0.000 1.181 91 A CA 1.813 53.849 52.037 -0.001 0.000 0.623 91 A CB -0.645 18.336 19.000 -0.031 0.000 0.818 91 A HN 0.259 nan 8.150 nan 0.000 0.443 92 E N -0.133 120.061 120.200 -0.010 0.000 2.097 92 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 92 E C 1.314 177.964 176.600 0.084 0.000 1.000 92 E CA 1.578 57.987 56.400 0.015 0.000 0.804 92 E CB -0.110 29.578 29.700 -0.020 0.000 0.740 92 E HN 0.567 nan 8.360 nan 0.000 0.454 93 D N -0.251 120.217 120.400 0.113 0.000 2.117 93 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 93 D C 2.044 178.469 176.300 0.209 0.000 0.987 93 D CA 0.966 55.084 54.000 0.198 0.000 0.829 93 D CB -0.182 40.719 40.800 0.169 0.000 0.961 93 D HN 0.130 nan 8.370 nan 0.000 0.460 94 V N 1.057 121.044 119.914 0.121 0.000 2.515 94 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 94 V C 2.014 178.137 176.094 0.049 0.000 1.058 94 V CA 1.553 63.899 62.300 0.077 0.000 1.064 94 V CB -0.392 31.445 31.823 0.025 0.000 0.675 94 V HN 0.039 nan 8.190 nan 0.000 0.461 95 D N 0.129 120.575 120.400 0.078 0.000 2.117 95 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 95 D C 1.876 178.255 176.300 0.133 0.000 0.982 95 D CA 1.155 55.235 54.000 0.133 0.000 0.828 95 D CB -0.115 40.769 40.800 0.139 0.000 0.967 95 D HN 0.405 nan 8.370 nan 0.000 0.464 96 D N -0.116 120.341 120.400 0.095 0.000 2.149 96 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 96 D C 2.109 178.306 176.300 -0.171 0.000 0.990 96 D CA 0.429 54.451 54.000 0.036 0.000 0.839 96 D CB -0.256 40.598 40.800 0.091 0.000 0.948 96 D HN 0.229 nan 8.370 nan 0.000 0.460 97 L N 1.111 122.162 121.223 -0.286 0.000 2.017 97 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 97 L C 2.195 178.942 176.870 -0.205 0.000 1.073 97 L CA 1.250 55.846 54.840 -0.407 0.000 0.745 97 L CB -0.610 41.273 42.059 -0.292 0.000 0.894 97 L HN -0.045 nan 8.230 nan 0.000 0.432 98 I N -0.371 120.097 120.570 -0.170 0.000 2.208 98 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 98 I C 2.475 178.350 176.117 -0.403 0.000 1.097 98 I CA 1.457 62.628 61.300 -0.215 0.000 1.363 98 I CB -1.118 36.786 38.000 -0.161 0.000 1.051 98 I HN 0.444 nan 8.210 nan 0.000 0.413 99 G N 0.986 109.425 108.800 -0.603 0.000 2.440 99 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 99 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 99 G C 1.691 176.473 174.900 -0.196 0.000 1.154 99 G CA 0.719 45.511 45.100 -0.513 0.000 0.767 99 G HN 0.329 nan 8.290 nan 0.000 0.552 100 I N 0.196 120.682 120.570 -0.139 0.000 2.179 100 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 100 I C 2.743 178.873 176.117 0.023 0.000 1.088 100 I CA 0.690 61.956 61.300 -0.056 0.000 1.357 100 I CB -0.201 37.782 38.000 -0.029 0.000 1.051 100 I HN 0.133 nan 8.210 nan 0.000 0.409 101 L N 0.031 121.273 121.223 0.031 0.000 1.994 101 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 101 L C 2.515 179.396 176.870 0.018 0.000 1.071 101 L CA 1.473 56.365 54.840 0.087 0.000 0.745 101 L CB -0.588 41.484 42.059 0.022 0.000 0.892 101 L HN 0.230 nan 8.230 nan 0.000 0.431 102 L N -0.568 120.620 121.223 -0.059 0.000 1.989 102 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 102 L C 2.858 179.693 176.870 -0.057 0.000 1.071 102 L CA 1.729 56.533 54.840 -0.059 0.000 0.749 102 L CB -0.658 41.347 42.059 -0.089 0.000 0.890 102 L HN 0.335 nan 8.230 nan 0.000 0.431 103 R N -0.119 120.337 120.500 -0.073 0.000 2.062 103 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 103 R C 1.440 177.662 176.300 -0.129 0.000 1.125 103 R CA 1.703 57.756 56.100 -0.078 0.000 0.966 103 R CB 0.007 30.270 30.300 -0.062 0.000 0.861 103 R HN 0.321 nan 8.270 nan 0.000 0.433 104 D N -1.035 119.246 120.400 -0.198 0.000 2.366 104 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 104 D C 0.351 176.295 176.300 -0.594 0.000 1.022 104 D CA 0.715 54.470 54.000 -0.409 0.000 0.868 104 D CB 0.453 40.919 40.800 -0.558 0.000 0.953 104 D HN 0.457 nan 8.370 nan 0.000 0.514 105 H N -1.432 117.566 119.070 -0.119 0.000 2.767 105 H HA 0.262 4.818 4.556 -0.000 0.000 0.260 105 H C 0.308 175.583 175.328 -0.088 0.000 1.172 105 H CA -0.286 55.691 56.048 -0.117 0.000 1.048 105 H CB 0.272 29.960 29.762 -0.123 0.000 1.697 105 H HN -0.073 nan 8.280 nan 0.000 0.606 106 C N 1.147 120.432 119.300 -0.024 0.000 4.417 106 C HA -0.177 4.283 4.460 -0.000 0.000 0.284 106 C C 0.250 175.225 174.990 -0.025 0.000 1.379 106 C CA 0.034 59.031 59.018 -0.034 0.000 1.918 106 C CB -2.285 25.430 27.740 -0.042 0.000 1.280 106 C HN 0.514 nan 8.230 nan 0.000 0.783 107 M N 1.275 120.871 119.600 -0.007 0.000 2.180 107 M HA 0.225 4.705 4.480 -0.000 0.000 0.358 107 M C 1.072 177.359 176.300 -0.022 0.000 1.233 107 M CA 0.497 55.792 55.300 -0.009 0.000 1.114 107 M CB 0.723 33.336 32.600 0.021 0.000 1.594 107 M HN 0.207 nan 8.290 nan 0.000 0.467 108 N N 1.756 120.431 118.700 -0.042 0.000 2.388 108 N HA 0.045 4.785 4.740 -0.000 0.000 0.176 108 N C -0.189 175.310 175.510 -0.017 0.000 1.062 108 N CA 0.398 53.423 53.050 -0.041 0.000 0.895 108 N CB 0.762 39.207 38.487 -0.070 0.000 1.018 108 N HN 0.734 nan 8.380 nan 0.000 0.456 109 E N -1.340 118.859 120.200 -0.001 0.000 2.423 109 E HA 0.559 4.909 4.350 -0.000 0.000 0.280 109 E C -1.480 175.230 176.600 0.183 0.000 1.030 109 E CA -0.935 55.511 56.400 0.076 0.000 0.812 109 E CB 1.874 31.622 29.700 0.079 0.000 1.313 109 E HN -0.314 nan 8.360 nan 0.000 0.456 110 V N 0.190 120.245 119.914 0.234 0.000 2.709 110 V HA 0.711 4.831 4.120 -0.000 0.000 0.308 110 V C -0.769 175.469 176.094 0.240 0.000 1.062 110 V CA -0.624 61.830 62.300 0.257 0.000 0.901 110 V CB 1.719 33.617 31.823 0.126 0.000 1.003 110 V HN 0.873 nan 8.190 nan 0.000 0.425 111 A N 5.232 128.145 122.820 0.155 0.000 2.249 111 A HA 0.756 5.076 4.320 -0.000 0.000 0.314 111 A C -0.594 177.012 177.584 0.037 0.000 1.290 111 A CA -0.404 51.624 52.037 -0.015 0.000 0.893 111 A CB 0.351 19.125 19.000 -0.376 0.000 1.165 111 A HN 0.825 nan 8.150 nan 0.000 0.530 112 L N 2.970 124.231 121.223 0.063 0.000 2.319 112 L HA 0.366 4.706 4.340 -0.000 0.000 0.280 112 L C -0.847 176.112 176.870 0.149 0.000 1.099 112 L CA -0.139 54.743 54.840 0.070 0.000 0.828 112 L CB 0.808 42.882 42.059 0.025 0.000 1.150 112 L HN 0.737 nan 8.230 nan 0.000 0.442 113 F N 4.463 124.396 119.950 -0.028 0.000 2.499 113 F HA 0.687 5.214 4.527 -0.000 0.000 0.333 113 F C -0.527 175.289 175.800 0.026 0.000 1.138 113 F CA -1.312 56.710 58.000 0.036 0.000 0.945 113 F CB 1.333 40.400 39.000 0.112 0.000 1.181 113 F HN 0.369 nan 8.300 nan 0.000 0.435 114 A N 3.917 126.731 122.820 -0.010 0.000 2.356 114 A HA 0.770 5.090 4.320 -0.000 0.000 0.310 114 A C -0.654 176.874 177.584 -0.093 0.000 1.075 114 A CA -0.382 51.521 52.037 -0.223 0.000 0.746 114 A CB 1.107 20.026 19.000 -0.136 0.000 1.221 114 A HN 0.815 nan 8.150 nan 0.000 0.443 115 T N -0.551 113.966 114.554 -0.061 0.000 2.918 115 T HA 0.734 5.084 4.350 -0.000 0.000 0.286 115 T C 0.659 175.476 174.700 0.195 0.000 1.026 115 T CA 0.255 62.481 62.100 0.210 0.000 1.031 115 T CB 1.375 70.512 68.868 0.449 0.000 1.046 115 T HN 2.236 nan 8.240 nan 0.000 0.479 116 S N 1.120 116.988 115.700 0.279 0.000 3.938 116 S HA -0.303 4.167 4.470 -0.000 0.000 0.624 116 S C 1.618 176.320 174.600 0.170 0.000 2.186 116 S CA 2.535 60.873 58.200 0.230 0.000 4.144 116 S CB -1.915 61.418 63.200 0.222 0.000 0.230 116 S HN 1.998 nan 8.310 nan 0.000 0.755 117 T N 0.170 114.811 114.554 0.145 0.000 3.160 117 T HA 0.329 4.679 4.350 -0.000 0.000 0.257 117 T C 1.778 176.518 174.700 0.067 0.000 1.147 117 T CA 1.352 63.528 62.100 0.126 0.000 1.064 117 T CB -0.882 68.056 68.868 0.117 0.000 0.949 117 T HN 1.136 nan 8.240 nan 0.000 0.526 118 G N 2.307 111.110 108.800 0.006 0.000 2.450 118 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 118 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 118 G C 1.790 176.669 174.900 -0.036 0.000 1.130 118 G CA 1.436 46.484 45.100 -0.086 0.000 0.760 118 G HN 0.681 nan 8.290 nan 0.000 0.557 119 T N -1.566 113.005 114.554 0.029 0.000 2.849 119 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 119 T C 2.147 176.949 174.700 0.170 0.000 1.066 119 T CA 1.696 63.824 62.100 0.046 0.000 1.130 119 T CB -0.300 68.646 68.868 0.130 0.000 0.864 119 T HN 0.429 nan 8.240 nan 0.000 0.481 120 Q N 0.578 120.514 119.800 0.226 0.000 2.124 120 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 120 Q C 2.312 178.481 176.000 0.281 0.000 0.977 120 Q CA 1.326 57.305 55.803 0.293 0.000 0.850 120 Q CB -0.336 28.500 28.738 0.165 0.000 0.901 120 Q HN 0.645 nan 8.270 nan 0.000 0.429 121 L N -0.436 120.879 121.223 0.154 0.000 2.093 121 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 121 L C 2.371 179.282 176.870 0.068 0.000 1.085 121 L CA 0.556 55.460 54.840 0.106 0.000 0.755 121 L CB -0.465 41.609 42.059 0.025 0.000 0.904 121 L HN 0.113 nan 8.230 nan 0.000 0.435 122 V N -0.281 119.629 119.914 -0.007 0.000 2.307 122 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 122 V C 2.353 178.402 176.094 -0.077 0.000 1.045 122 V CA 1.841 64.081 62.300 -0.100 0.000 1.024 122 V CB -0.616 31.067 31.823 -0.234 0.000 0.651 122 V HN 0.176 nan 8.190 nan 0.000 0.449 123 F N 0.599 120.628 119.950 0.131 0.000 2.126 123 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 123 F C 2.473 178.367 175.800 0.156 0.000 1.096 123 F CA 1.879 59.977 58.000 0.162 0.000 1.255 123 F CB -0.601 38.549 39.000 0.250 0.000 0.997 123 F HN 0.184 nan 8.300 nan 0.000 0.479 124 E N 0.621 121.016 120.200 0.325 0.000 2.077 124 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 124 E C 2.190 178.849 176.600 0.099 0.000 0.989 124 E CA 1.160 57.676 56.400 0.192 0.000 0.800 124 E CB -0.511 29.263 29.700 0.124 0.000 0.746 124 E HN 0.401 nan 8.360 nan 0.000 0.452 125 L N -0.192 121.079 121.223 0.079 0.000 2.056 125 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 125 L C 2.186 179.093 176.870 0.062 0.000 1.078 125 L CA 0.610 55.480 54.840 0.050 0.000 0.749 125 L CB -0.235 41.846 42.059 0.037 0.000 0.901 125 L HN 0.278 nan 8.230 nan 0.000 0.433 126 L N 0.214 121.484 121.223 0.079 0.000 2.265 126 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 126 L C 2.366 179.293 176.870 0.095 0.000 1.117 126 L CA 1.780 56.672 54.840 0.085 0.000 0.782 126 L CB -0.793 41.320 42.059 0.091 0.000 0.914 126 L HN 0.545 nan 8.230 nan 0.000 0.441 127 E N -2.110 118.154 120.200 0.107 0.000 2.415 127 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 127 E C 1.058 177.689 176.600 0.051 0.000 1.007 127 E CA 0.285 56.738 56.400 0.089 0.000 0.890 127 E CB 0.163 29.931 29.700 0.113 0.000 0.891 127 E HN 0.301 nan 8.360 nan 0.000 0.496 128 N N 0.554 119.275 118.700 0.036 0.000 2.143 128 N HA 0.039 4.779 4.740 -0.000 0.000 0.222 128 N C -0.294 175.207 175.510 -0.014 0.000 1.264 128 N CA 0.061 53.113 53.050 0.004 0.000 0.897 128 N CB 1.272 39.751 38.487 -0.013 0.000 1.092 128 N HN 0.033 nan 8.380 nan 0.000 0.516 129 S N 0.433 116.133 115.700 0.001 0.000 2.563 129 S HA 0.262 4.732 4.470 -0.000 0.000 0.284 129 S C 1.299 175.841 174.600 -0.096 0.000 1.331 129 S CA -0.084 58.107 58.200 -0.015 0.000 1.047 129 S CB 0.930 64.156 63.200 0.045 0.000 0.859 129 S HN 0.327 nan 8.310 nan 0.000 0.514 130 A N 3.348 126.015 122.820 -0.254 0.000 2.238 130 A HA 0.171 4.491 4.320 -0.000 0.000 0.208 130 A C 0.806 178.056 177.584 -0.557 0.000 1.177 130 A CA 0.674 52.442 52.037 -0.448 0.000 0.804 130 A CB -0.506 18.136 19.000 -0.596 0.000 0.823 130 A HN 0.977 nan 8.150 nan 0.000 0.482 131 H N -1.680 117.399 119.070 0.015 0.000 2.649 131 H HA 0.232 4.788 4.556 -0.000 0.000 0.258 131 H C 1.307 176.650 175.328 0.025 0.000 1.165 131 H CA -0.289 55.770 56.048 0.017 0.000 1.006 131 H CB 0.416 30.187 29.762 0.016 0.000 1.743 131 H HN 0.308 nan 8.280 nan 0.000 0.609 132 K N 0.492 120.939 120.400 0.079 0.000 2.127 132 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 132 K C 1.530 178.174 176.600 0.073 0.000 1.047 132 K CA 1.776 58.105 56.287 0.070 0.000 0.927 132 K CB 0.034 32.560 32.500 0.044 0.000 0.716 132 K HN 0.166 nan 8.250 nan 0.000 0.450 133 S N 0.172 115.913 115.700 0.068 0.000 2.481 133 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 133 S C 1.654 176.296 174.600 0.069 0.000 0.996 133 S CA 0.875 59.111 58.200 0.060 0.000 0.942 133 S CB 0.157 63.385 63.200 0.047 0.000 0.768 133 S HN 0.202 nan 8.310 nan 0.000 0.520 134 S N 0.803 116.556 115.700 0.088 0.000 2.503 134 S HA 0.316 4.786 4.470 -0.000 0.000 0.215 134 S C 0.588 175.246 174.600 0.097 0.000 1.003 134 S CA -0.050 58.200 58.200 0.084 0.000 0.910 134 S CB 0.060 63.308 63.200 0.080 0.000 0.790 134 S HN 0.395 nan 8.310 nan 0.000 0.514 135 I N 3.552 124.184 120.570 0.102 0.000 2.260 135 I HA 0.080 4.250 4.170 -0.000 0.000 0.297 135 I C 1.438 177.617 176.117 0.105 0.000 1.143 135 I CA -0.134 61.227 61.300 0.103 0.000 1.271 135 I CB 0.450 38.504 38.000 0.090 0.000 1.461 135 I HN 0.209 nan 8.210 nan 0.000 0.530 136 T N 2.002 116.633 114.554 0.129 0.000 3.057 136 T HA 0.241 4.591 4.350 -0.000 0.000 0.254 136 T C 0.868 175.641 174.700 0.122 0.000 1.094 136 T CA 0.133 62.306 62.100 0.123 0.000 1.088 136 T CB 0.259 69.211 68.868 0.141 0.000 0.934 136 T HN 0.404 nan 8.240 nan 0.000 0.497 137 R N -0.389 120.190 120.500 0.131 0.000 2.739 137 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 137 R C -1.994 174.390 176.300 0.140 0.000 1.010 137 R CA -0.740 55.452 56.100 0.154 0.000 0.897 137 R CB 2.776 33.154 30.300 0.131 0.000 1.236 137 R HN 0.046 nan 8.270 nan 0.000 0.466 138 V N 2.877 122.894 119.914 0.171 0.000 2.638 138 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 138 V C -0.775 175.327 176.094 0.014 0.000 1.052 138 V CA -0.639 61.705 62.300 0.073 0.000 0.885 138 V CB 2.007 33.837 31.823 0.013 0.000 0.999 138 V HN 0.562 nan 8.190 nan 0.000 0.424 139 I N 5.670 126.248 120.570 0.014 0.000 2.418 139 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 139 I C -0.941 175.263 176.117 0.145 0.000 1.008 139 I CA -0.320 60.954 61.300 -0.043 0.000 1.104 139 I CB 1.700 39.622 38.000 -0.130 0.000 1.264 139 I HN 0.323 nan 8.210 nan 0.000 0.438 140 L N 5.724 126.982 121.223 0.058 0.000 2.381 140 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 140 L C -0.571 176.378 176.870 0.132 0.000 0.988 140 L CA -0.678 54.223 54.840 0.101 0.000 0.824 140 L CB 1.952 44.013 42.059 0.002 0.000 1.263 140 L HN 0.580 nan 8.230 nan 0.000 0.410 141 H N 1.976 121.114 119.070 0.115 0.000 2.492 141 H HA 0.769 5.325 4.556 -0.000 0.000 0.345 141 H C -1.013 174.373 175.328 0.096 0.000 1.136 141 H CA -0.324 55.773 56.048 0.081 0.000 1.202 141 H CB 2.330 32.164 29.762 0.120 0.000 1.524 141 H HN 0.737 nan 8.280 nan 0.000 0.506 142 G N 2.783 111.304 108.800 -0.467 0.000 2.742 142 G HA2 0.393 4.353 3.960 -0.000 0.000 0.296 142 G HA3 0.393 4.353 3.960 -0.000 0.000 0.296 142 G C -1.584 173.158 174.900 -0.263 0.000 1.436 142 G CA -0.505 44.487 45.100 -0.179 0.000 0.928 142 G HN 0.499 nan 8.290 nan 0.000 0.520 143 V N 1.437 121.320 119.914 -0.053 0.000 2.407 143 V HA 0.612 4.732 4.120 -0.000 0.000 0.278 143 V C 0.640 176.670 176.094 -0.106 0.000 1.037 143 V CA -0.561 61.724 62.300 -0.026 0.000 0.900 143 V CB 1.029 32.903 31.823 0.084 0.000 0.983 143 V HN 0.943 nan 8.190 nan 0.000 0.459 144 V N 2.788 122.580 119.914 -0.203 0.000 2.769 144 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 144 V C -0.024 175.853 176.094 -0.362 0.000 1.058 144 V CA -0.722 61.315 62.300 -0.438 0.000 0.952 144 V CB 1.373 32.561 31.823 -1.058 0.000 1.019 144 V HN 1.099 nan 8.190 nan 0.000 0.445 145 C N 0.977 119.989 119.300 -0.480 0.000 3.161 145 C HA 0.638 5.098 4.460 -0.000 0.000 0.330 145 C C -0.019 174.474 174.990 -0.829 0.000 1.396 145 C CA -0.581 58.031 59.018 -0.677 0.000 1.536 145 C CB 1.428 28.986 27.740 -0.303 0.000 1.978 145 C HN 1.007 nan 8.230 nan 0.000 0.454 146 D N 1.823 121.569 120.400 -1.091 0.000 2.487 146 D HA 0.171 4.811 4.640 -0.000 0.000 0.243 146 D C -1.401 174.877 176.300 -0.038 0.000 1.154 146 D CA -0.845 52.901 54.000 -0.423 0.000 0.876 146 D CB 1.264 41.930 40.800 -0.224 0.000 1.161 146 D HN 0.347 nan 8.370 nan 0.000 0.478 147 P HA -0.108 nan 4.420 nan 0.000 0.223 147 P C 0.632 178.012 177.300 0.133 0.000 1.144 147 P CA 0.849 64.025 63.100 0.126 0.000 0.783 147 P CB 0.346 32.098 31.700 0.087 0.000 0.771 148 E N -1.413 118.839 120.200 0.087 0.000 2.478 148 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 148 E C 0.682 177.314 176.600 0.053 0.000 1.045 148 E CA -0.048 56.391 56.400 0.066 0.000 0.868 148 E CB -0.870 28.861 29.700 0.052 0.000 0.885 148 E HN 0.300 nan 8.360 nan 0.000 0.505 149 N N 2.672 121.406 118.700 0.057 0.000 2.219 149 N HA -0.099 4.641 4.740 -0.000 0.000 0.263 149 N C -1.790 173.729 175.510 0.015 0.000 1.269 149 N CA -0.616 52.456 53.050 0.037 0.000 0.831 149 N CB 1.136 39.672 38.487 0.082 0.000 1.059 149 N HN -0.169 nan 8.380 nan 0.000 0.475 150 P HA -0.089 nan 4.420 nan 0.000 0.221 150 P C 1.484 178.711 177.300 -0.121 0.000 1.145 150 P CA 0.898 63.962 63.100 -0.060 0.000 0.795 150 P CB 0.225 31.882 31.700 -0.071 0.000 0.775 151 L N -2.681 118.402 121.223 -0.234 0.000 2.083 151 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 151 L C 1.407 177.934 176.870 -0.571 0.000 1.083 151 L CA 1.427 55.967 54.840 -0.501 0.000 0.752 151 L CB -0.592 40.940 42.059 -0.878 0.000 0.899 151 L HN -0.056 nan 8.230 nan 0.000 0.433 152 F N -1.688 118.274 119.950 0.019 0.000 2.698 152 F HA 0.187 4.714 4.527 -0.000 0.000 0.304 152 F C 1.086 176.906 175.800 0.034 0.000 1.108 152 F CA -0.452 57.575 58.000 0.044 0.000 1.263 152 F CB -0.254 38.771 39.000 0.042 0.000 1.013 152 F HN -0.242 nan 8.300 nan 0.000 0.532 153 T N 2.297 116.924 114.554 0.121 0.000 2.898 153 T HA 0.067 4.417 4.350 -0.000 0.000 0.301 153 T C -1.271 173.472 174.700 0.071 0.000 1.049 153 T CA -0.917 61.231 62.100 0.080 0.000 1.095 153 T CB 1.286 70.176 68.868 0.038 0.000 0.976 153 T HN -0.115 nan 8.240 nan 0.000 0.539 154 P HA -0.148 nan 4.420 nan 0.000 0.218 154 P C 1.542 178.865 177.300 0.038 0.000 1.154 154 P CA 1.857 64.984 63.100 0.046 0.000 0.872 154 P CB 0.087 31.805 31.700 0.029 0.000 0.790 155 E N -0.330 119.887 120.200 0.028 0.000 2.077 155 E HA -0.116 4.233 4.350 -0.000 0.000 0.193 155 E C 2.387 179.002 176.600 0.026 0.000 0.989 155 E CA 1.606 58.020 56.400 0.023 0.000 0.800 155 E CB -2.066 27.643 29.700 0.014 0.000 0.746 155 E HN 0.342 nan 8.360 nan 0.000 0.452 156 G N -0.095 108.715 108.800 0.016 0.000 2.418 156 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 156 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 156 G C 2.007 176.921 174.900 0.024 0.000 1.158 156 G CA 1.282 46.381 45.100 -0.002 0.000 0.771 156 G HN 0.597 nan 8.290 nan 0.000 0.545 157 C N 0.770 120.100 119.300 0.050 0.000 2.440 157 C HA 0.269 4.729 4.460 -0.000 0.000 0.278 157 C C 3.498 178.519 174.990 0.052 0.000 1.295 157 C CA 0.678 59.740 59.018 0.075 0.000 1.738 157 C CB -0.840 26.965 27.740 0.108 0.000 1.987 157 C HN 0.560 nan 8.230 nan 0.000 0.492 158 A N 0.520 123.365 122.820 0.042 0.000 1.897 158 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 158 A C 2.344 179.945 177.584 0.027 0.000 1.181 158 A CA 1.741 53.795 52.037 0.028 0.000 0.620 158 A CB -0.780 18.234 19.000 0.024 0.000 0.821 158 A HN 0.527 nan 8.150 nan 0.000 0.443 159 A N -0.066 122.783 122.820 0.048 0.000 1.930 159 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 159 A C 2.221 179.812 177.584 0.012 0.000 1.175 159 A CA 1.647 53.722 52.037 0.063 0.000 0.627 159 A CB -0.455 18.627 19.000 0.136 0.000 0.815 159 A HN 0.572 nan 8.150 nan 0.000 0.443 160 R N 0.041 120.578 120.500 0.061 0.000 2.075 160 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 160 R C 2.239 178.527 176.300 -0.020 0.000 1.126 160 R CA 1.865 57.975 56.100 0.018 0.000 0.963 160 R CB -0.303 30.049 30.300 0.087 0.000 0.858 160 R HN 0.496 nan 8.270 nan 0.000 0.435 161 K N 0.195 120.590 120.400 -0.009 0.000 2.032 161 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 161 K C 2.332 178.910 176.600 -0.036 0.000 1.048 161 K CA 2.199 58.471 56.287 -0.025 0.000 0.927 161 K CB -0.198 32.294 32.500 -0.014 0.000 0.712 161 K HN 0.370 nan 8.250 nan 0.000 0.441 162 E N 0.552 120.734 120.200 -0.030 0.000 2.031 162 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 162 E C 1.786 178.352 176.600 -0.057 0.000 0.994 162 E CA 1.947 58.326 56.400 -0.035 0.000 0.800 162 E CB -1.202 28.488 29.700 -0.017 0.000 0.752 162 E HN 0.668 nan 8.360 nan 0.000 0.447 163 H N -0.022 118.916 119.070 -0.220 0.000 2.319 163 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 163 H C 2.162 177.377 175.328 -0.188 0.000 1.097 163 H CA 2.073 57.942 56.048 -0.298 0.000 1.285 163 H CB -0.356 28.978 29.762 -0.714 0.000 1.368 163 H HN 0.218 nan 8.280 nan 0.000 0.495 164 V N 0.616 120.453 119.914 -0.127 0.000 2.343 164 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 164 V C 2.159 178.174 176.094 -0.132 0.000 1.051 164 V CA 2.243 64.464 62.300 -0.132 0.000 1.036 164 V CB -0.433 31.345 31.823 -0.075 0.000 0.654 164 V HN 0.529 nan 8.190 nan 0.000 0.451 165 E N 0.161 120.299 120.200 -0.103 0.000 2.153 165 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 165 E C 2.455 178.996 176.600 -0.098 0.000 0.988 165 E CA 1.589 57.940 56.400 -0.083 0.000 0.811 165 E CB -0.212 29.453 29.700 -0.058 0.000 0.746 165 E HN 0.707 nan 8.360 nan 0.000 0.466 166 K N 1.042 121.360 120.400 -0.136 0.000 2.062 166 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 166 K C 1.903 178.407 176.600 -0.160 0.000 1.051 166 K CA 0.942 57.146 56.287 -0.139 0.000 0.941 166 K CB -0.961 31.447 32.500 -0.154 0.000 0.719 166 K HN 0.031 nan 8.250 nan 0.000 0.440 167 L N 0.118 121.201 121.223 -0.233 0.000 2.046 167 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 167 L C 2.895 179.694 176.870 -0.118 0.000 1.077 167 L CA 1.111 55.833 54.840 -0.197 0.000 0.747 167 L CB -0.486 41.428 42.059 -0.242 0.000 0.896 167 L HN 0.301 nan 8.230 nan 0.000 0.432 168 M N -0.456 119.082 119.600 -0.104 0.000 2.159 168 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 168 M C 2.567 178.830 176.300 -0.060 0.000 1.063 168 M CA 1.851 57.109 55.300 -0.070 0.000 1.110 168 M CB -1.416 31.149 32.600 -0.058 0.000 1.374 168 M HN 0.288 nan 8.290 nan 0.000 0.411 169 A N 0.027 122.808 122.820 -0.065 0.000 1.933 169 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 169 A C 1.998 179.552 177.584 -0.049 0.000 1.175 169 A CA 1.590 53.595 52.037 -0.053 0.000 0.628 169 A CB -0.647 18.322 19.000 -0.052 0.000 0.814 169 A HN 0.563 nan 8.150 nan 0.000 0.444 170 E N -1.424 118.740 120.200 -0.059 0.000 2.502 170 E HA 0.276 4.626 4.350 -0.000 0.000 0.194 170 E C 0.984 177.556 176.600 -0.045 0.000 1.062 170 E CA 0.355 56.724 56.400 -0.051 0.000 0.867 170 E CB -0.087 29.579 29.700 -0.058 0.000 0.888 170 E HN 0.725 nan 8.360 nan 0.000 0.510 171 G N 1.940 110.712 108.800 -0.047 0.000 2.182 171 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 171 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 171 G C 0.320 175.195 174.900 -0.042 0.000 1.042 171 G CA 0.066 45.141 45.100 -0.042 0.000 0.775 171 G HN 0.241 nan 8.290 nan 0.000 0.501 172 R N -0.103 120.368 120.500 -0.050 0.000 2.791 172 R HA 0.359 4.699 4.340 -0.000 0.000 0.357 172 R C 2.065 178.338 176.300 -0.045 0.000 1.173 172 R CA 0.192 56.265 56.100 -0.046 0.000 1.060 172 R CB 0.419 30.687 30.300 -0.053 0.000 1.406 172 R HN 0.281 nan 8.270 nan 0.000 0.580 173 G N 0.545 109.320 108.800 -0.041 0.000 2.598 173 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 173 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 173 G C 1.071 175.956 174.900 -0.025 0.000 1.131 173 G CA 0.253 45.331 45.100 -0.036 0.000 0.785 173 G HN 0.330 nan 8.290 nan 0.000 0.539 174 E N 0.121 120.308 120.200 -0.021 0.000 2.472 174 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 174 E C -0.266 176.330 176.600 -0.006 0.000 1.033 174 E CA -0.297 56.095 56.400 -0.013 0.000 0.886 174 E CB 0.212 29.902 29.700 -0.017 0.000 0.944 174 E HN 0.228 nan 8.360 nan 0.000 0.492 175 D N 0.575 120.972 120.400 -0.006 0.000 2.453 175 D HA -0.005 4.635 4.640 -0.000 0.000 0.223 175 D C 1.136 177.448 176.300 0.021 0.000 1.183 175 D CA 0.010 54.014 54.000 0.005 0.000 0.933 175 D CB 0.874 41.676 40.800 0.003 0.000 1.038 175 D HN 0.008 nan 8.370 nan 0.000 0.513 176 S N 2.948 118.664 115.700 0.026 0.000 2.419 176 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 176 S C 1.804 176.439 174.600 0.058 0.000 1.016 176 S CA 0.442 58.668 58.200 0.043 0.000 0.974 176 S CB -0.200 63.025 63.200 0.042 0.000 0.786 176 S HN 0.437 nan 8.310 nan 0.000 0.492 177 L N 1.711 122.963 121.223 0.047 0.000 2.201 177 L HA 0.237 4.577 4.340 -0.000 0.000 0.212 177 L C 2.828 179.742 176.870 0.074 0.000 1.105 177 L CA 1.261 56.132 54.840 0.052 0.000 0.775 177 L CB -0.958 41.122 42.059 0.035 0.000 0.913 177 L HN 0.463 nan 8.230 nan 0.000 0.440 178 A N -1.686 121.182 122.820 0.080 0.000 2.216 178 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 178 A C 2.061 179.788 177.584 0.237 0.000 1.160 178 A CA 1.156 53.270 52.037 0.128 0.000 0.725 178 A CB -0.444 18.596 19.000 0.067 0.000 0.784 178 A HN 0.337 nan 8.150 nan 0.000 0.472 179 M N -1.239 118.467 119.600 0.177 0.000 2.383 179 M HA 0.345 4.825 4.480 -0.000 0.000 0.247 179 M C 0.869 177.270 176.300 0.169 0.000 1.117 179 M CA 0.148 55.572 55.300 0.208 0.000 0.995 179 M CB -0.110 32.577 32.600 0.146 0.000 1.480 179 M HN 0.202 nan 8.290 nan 0.000 0.485 180 L N -0.461 120.830 121.223 0.114 0.000 2.291 180 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 180 L C 1.753 178.617 176.870 -0.009 0.000 1.120 180 L CA 1.586 56.459 54.840 0.055 0.000 0.799 180 L CB -0.431 41.649 42.059 0.036 0.000 0.925 180 L HN 0.205 nan 8.230 nan 0.000 0.446 181 K N -2.236 118.125 120.400 -0.064 0.000 2.352 181 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 181 K C 1.156 177.538 176.600 -0.364 0.000 1.038 181 K CA 0.239 56.389 56.287 -0.228 0.000 1.023 181 K CB 0.246 32.563 32.500 -0.305 0.000 0.840 181 K HN 0.318 nan 8.250 nan 0.000 0.519 182 H N -1.746 117.258 119.070 -0.109 0.000 2.551 182 H HA 0.172 4.728 4.556 -0.000 0.000 0.271 182 H C -0.925 174.438 175.328 0.058 0.000 0.984 182 H CA 0.128 56.127 56.048 -0.081 0.000 1.164 182 H CB 0.381 30.067 29.762 -0.127 0.000 1.437 182 H HN -0.018 nan 8.280 nan 0.000 0.550 183 Y N -0.263 120.015 120.300 -0.037 0.000 2.689 183 Y HA 0.113 4.663 4.550 -0.000 0.000 0.333 183 Y C -0.572 175.305 175.900 -0.037 0.000 1.208 183 Y CA -1.338 56.728 58.100 -0.057 0.000 1.055 183 Y CB 1.393 39.862 38.460 0.016 0.000 1.304 183 Y HN 0.079 nan 8.280 nan 0.000 0.455 184 D N 0.597 120.741 120.400 -0.426 0.000 2.468 184 D HA 0.114 4.753 4.640 -0.000 0.000 0.243 184 D C 0.255 176.524 176.300 -0.051 0.000 0.994 184 D CA 0.790 54.660 54.000 -0.216 0.000 0.932 184 D CB 0.035 40.691 40.800 -0.240 0.000 1.078 184 D HN 0.370 nan 8.370 nan 0.000 0.473 185 I N 2.377 122.930 120.570 -0.027 0.000 2.648 185 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 185 I C -2.106 174.150 176.117 0.231 0.000 1.153 185 I CA -1.798 59.586 61.300 0.141 0.000 1.426 185 I CB 0.522 38.650 38.000 0.213 0.000 1.381 185 I HN -0.135 nan 8.210 nan 0.000 0.571 186 P HA 0.250 nan 4.420 nan 0.000 0.264 186 P C -0.718 176.665 177.300 0.139 0.000 1.193 186 P CA 0.236 63.413 63.100 0.130 0.000 0.763 186 P CB 0.591 32.338 31.700 0.079 0.000 0.810 187 I N 1.287 121.928 120.570 0.118 0.000 2.828 187 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 187 I C -0.669 175.469 176.117 0.035 0.000 1.459 187 I CA -0.518 60.822 61.300 0.067 0.000 1.015 187 I CB 2.146 40.162 38.000 0.027 0.000 1.345 187 I HN 0.299 nan 8.210 nan 0.000 0.449 188 T N 3.108 117.670 114.554 0.013 0.000 2.910 188 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 188 T C -2.151 172.538 174.700 -0.018 0.000 1.015 188 T CA -1.444 60.658 62.100 0.003 0.000 1.094 188 T CB 1.131 70.001 68.868 0.002 0.000 0.968 188 T HN 0.383 nan 8.240 nan 0.000 0.521 189 P HA -0.101 nan 4.420 nan 0.000 0.216 189 P C 1.645 178.920 177.300 -0.041 0.000 1.150 189 P CA 1.419 64.496 63.100 -0.038 0.000 0.843 189 P CB -0.235 31.436 31.700 -0.048 0.000 0.787 190 A N -0.392 122.413 122.820 -0.026 0.000 1.972 190 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 190 A C 2.252 179.842 177.584 0.009 0.000 1.169 190 A CA 1.342 53.373 52.037 -0.010 0.000 0.635 190 A CB -0.817 18.179 19.000 -0.007 0.000 0.810 190 A HN 0.006 nan 8.150 nan 0.000 0.446 191 R N -0.681 119.819 120.500 0.000 0.000 2.115 191 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 191 R C 1.931 178.195 176.300 -0.060 0.000 1.100 191 R CA 0.754 56.859 56.100 0.008 0.000 0.980 191 R CB -0.648 29.654 30.300 0.003 0.000 0.875 191 R HN 0.573 nan 8.270 nan 0.000 0.445 192 L N -0.098 121.068 121.223 -0.095 0.000 2.179 192 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 192 L C 2.410 179.213 176.870 -0.111 0.000 1.096 192 L CA 0.873 55.624 54.840 -0.147 0.000 0.779 192 L CB -0.399 41.560 42.059 -0.167 0.000 0.922 192 L HN 0.100 nan 8.230 nan 0.000 0.443 193 A N 0.034 122.818 122.820 -0.061 0.000 2.015 193 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 193 A C 2.274 179.852 177.584 -0.011 0.000 1.163 193 A CA 1.413 53.426 52.037 -0.040 0.000 0.646 193 A CB -0.931 18.053 19.000 -0.027 0.000 0.806 193 A HN 0.430 nan 8.150 nan 0.000 0.448 194 G N -1.523 107.301 108.800 0.039 0.000 2.534 194 G HA2 0.367 4.327 3.960 -0.000 0.000 0.217 194 G HA3 0.367 4.327 3.960 -0.000 0.000 0.217 194 G C 1.086 176.046 174.900 0.100 0.000 1.128 194 G CA 0.834 46.025 45.100 0.152 0.000 0.784 194 G HN 1.629 nan 8.290 nan 0.000 0.542 195 G N -1.265 107.455 108.800 -0.135 0.000 2.464 195 G HA2 0.378 4.338 3.960 -0.000 0.000 0.216 195 G HA3 0.378 4.338 3.960 -0.000 0.000 0.216 195 G C 0.896 175.465 174.900 -0.552 0.000 1.186 195 G CA 0.470 45.429 45.100 -0.236 0.000 1.010 195 G HN 2.084 nan 8.290 nan 0.000 0.585 196 G N -1.320 107.162 108.800 -0.530 0.000 2.601 196 G HA2 0.231 4.191 3.960 -0.000 0.000 0.261 196 G HA3 0.231 4.191 3.960 -0.000 0.000 0.261 196 G C -0.198 174.170 174.900 -0.886 0.000 1.289 196 G CA 0.661 45.359 45.100 -0.670 0.000 0.920 196 G HN 1.800 nan 8.290 nan 0.000 0.571 197 F N 0.901 120.795 119.950 -0.094 0.000 2.532 197 F HA 0.488 5.015 4.527 -0.000 0.000 0.365 197 F C -1.311 174.513 175.800 0.039 0.000 1.112 197 F CA -1.629 56.343 58.000 -0.047 0.000 1.082 197 F CB 2.079 40.997 39.000 -0.137 0.000 1.319 197 F HN 0.142 nan 8.300 nan 0.000 0.457 198 P HA -0.134 nan 4.420 nan 0.000 0.216 198 P C 0.550 177.987 177.300 0.229 0.000 1.157 198 P CA 1.879 65.052 63.100 0.121 0.000 0.880 198 P CB 0.175 31.901 31.700 0.044 0.000 0.791 199 T N -6.018 108.701 114.554 0.274 0.000 2.696 199 T HA 0.351 4.701 4.350 -0.000 0.000 0.291 199 T C 0.923 175.752 174.700 0.215 0.000 1.095 199 T CA -0.847 61.402 62.100 0.248 0.000 1.026 199 T CB 0.328 69.335 68.868 0.231 0.000 1.390 199 T HN -0.204 nan 8.240 nan 0.000 0.513 200 L N 0.258 121.584 121.223 0.171 0.000 2.265 200 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 200 L C 2.911 179.826 176.870 0.075 0.000 1.117 200 L CA 1.254 56.174 54.840 0.133 0.000 0.782 200 L CB -0.630 41.489 42.059 0.100 0.000 0.914 200 L HN 0.749 nan 8.230 nan 0.000 0.441 201 Q N 0.986 120.787 119.800 0.002 0.000 2.030 201 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 201 Q C 1.936 177.889 176.000 -0.078 0.000 0.986 201 Q CA 2.029 57.753 55.803 -0.131 0.000 0.843 201 Q CB 0.081 28.532 28.738 -0.479 0.000 0.904 201 Q HN 0.426 nan 8.270 nan 0.000 0.420 202 E N -0.834 119.375 120.200 0.015 0.000 2.122 202 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 202 E C 1.690 178.284 176.600 -0.010 0.000 0.977 202 E CA 0.938 57.405 56.400 0.113 0.000 0.820 202 E CB -0.194 29.687 29.700 0.302 0.000 0.770 202 E HN 0.438 nan 8.360 nan 0.000 0.462 203 A N 0.049 122.787 122.820 -0.138 0.000 1.970 203 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 203 A C 2.040 179.387 177.584 -0.396 0.000 1.170 203 A CA 1.158 52.828 52.037 -0.613 0.000 0.645 203 A CB 0.182 18.860 19.000 -0.536 0.000 0.816 203 A HN 0.148 nan 8.150 nan 0.000 0.447 204 V N -3.521 116.331 119.914 -0.104 0.000 3.279 204 V HA 0.017 4.137 4.120 -0.000 0.000 0.213 204 V C 1.895 178.033 176.094 0.073 0.000 1.335 204 V CA 0.129 62.430 62.300 0.002 0.000 1.317 204 V CB -0.781 31.110 31.823 0.114 0.000 1.209 204 V HN 0.754 nan 8.190 nan 0.000 0.525 205 W N 1.721 122.979 121.300 -0.071 0.000 2.380 205 W HA -0.166 4.494 4.660 -0.000 0.000 0.317 205 W C 2.260 178.739 176.519 -0.067 0.000 1.196 205 W CA 2.237 59.555 57.345 -0.045 0.000 1.307 205 W CB -0.255 29.176 29.460 -0.047 0.000 1.157 205 W HN 0.332 nan 8.180 nan 0.000 0.483 206 N N 0.556 119.297 118.700 0.067 0.000 2.036 206 N HA -0.198 4.542 4.740 -0.000 0.000 0.195 206 N C -0.800 174.651 175.510 -0.099 0.000 1.037 206 N CA 2.505 55.535 53.050 -0.033 0.000 0.855 206 N CB -2.210 36.270 38.487 -0.011 0.000 1.033 206 N HN 0.192 nan 8.380 nan 0.000 0.423 207 P HA 0.013 nan 4.420 nan 0.000 0.217 207 P C 1.234 178.412 177.300 -0.203 0.000 1.150 207 P CA 0.972 63.980 63.100 -0.155 0.000 0.832 207 P CB -0.085 31.520 31.700 -0.158 0.000 0.787 208 C N -0.339 118.861 119.300 -0.167 0.000 2.432 208 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 208 C C 2.943 177.801 174.990 -0.219 0.000 1.249 208 C CA 0.507 59.433 59.018 -0.153 0.000 1.725 208 C CB -1.645 26.013 27.740 -0.137 0.000 2.028 208 C HN 0.156 nan 8.230 nan 0.000 0.477 209 I N 0.112 120.506 120.570 -0.293 0.000 2.394 209 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 209 I C 2.425 178.424 176.117 -0.197 0.000 1.136 209 I CA 1.385 62.522 61.300 -0.273 0.000 1.425 209 I CB -0.406 37.395 38.000 -0.333 0.000 1.079 209 I HN 0.331 nan 8.210 nan 0.000 0.425 210 R N 0.828 121.208 120.500 -0.199 0.000 2.317 210 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 210 R C -0.011 176.118 176.300 -0.285 0.000 0.914 210 R CA -0.023 55.966 56.100 -0.185 0.000 1.060 210 R CB 0.159 30.377 30.300 -0.136 0.000 1.015 210 R HN 0.118 nan 8.270 nan 0.000 0.498 211 K N 1.678 121.828 120.400 -0.416 0.000 3.244 211 K HA -0.148 4.172 4.320 -0.000 0.000 0.270 211 K C -1.064 174.951 176.600 -0.975 0.000 1.016 211 K CA 0.631 56.398 56.287 -0.867 0.000 0.754 211 K CB -0.879 31.228 32.500 -0.655 0.000 1.326 211 K HN 0.263 nan 8.250 nan 0.000 0.465 212 E N 0.880 120.694 120.200 -0.643 0.000 2.026 212 E HA 0.054 4.404 4.350 -0.000 0.000 0.253 212 E C 0.321 176.720 176.600 -0.336 0.000 1.056 212 E CA -0.120 56.045 56.400 -0.390 0.000 0.927 212 E CB 0.108 29.688 29.700 -0.200 0.000 1.172 212 E HN 0.186 nan 8.360 nan 0.000 0.445 213 F N 0.824 120.663 119.950 -0.185 0.000 2.293 213 F HA -0.048 4.478 4.527 -0.000 0.000 0.297 213 F C 1.802 177.481 175.800 -0.203 0.000 1.089 213 F CA 0.406 58.209 58.000 -0.329 0.000 1.377 213 F CB 0.027 38.821 39.000 -0.344 0.000 1.051 213 F HN 0.214 nan 8.300 nan 0.000 0.511 214 D N -0.035 120.402 120.400 0.061 0.000 2.219 214 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 214 D C 2.525 178.850 176.300 0.042 0.000 0.970 214 D CA 0.844 54.876 54.000 0.055 0.000 0.851 214 D CB -0.226 40.605 40.800 0.052 0.000 0.943 214 D HN 0.093 nan 8.370 nan 0.000 0.488 215 V N 0.879 120.800 119.914 0.012 0.000 2.307 215 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 215 V C 2.443 178.481 176.094 -0.092 0.000 1.045 215 V CA 0.934 63.250 62.300 0.026 0.000 1.024 215 V CB -0.327 31.502 31.823 0.010 0.000 0.651 215 V HN 0.149 nan 8.190 nan 0.000 0.449 216 L N -0.042 121.105 121.223 -0.127 0.000 2.127 216 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 216 L C 2.561 179.387 176.870 -0.073 0.000 1.089 216 L CA 1.766 56.514 54.840 -0.154 0.000 0.757 216 L CB -0.985 41.012 42.059 -0.104 0.000 0.899 216 L HN 0.280 nan 8.230 nan 0.000 0.434 217 R N -1.080 119.420 120.500 0.001 0.000 2.096 217 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 217 R C 2.228 178.562 176.300 0.057 0.000 1.127 217 R CA 1.172 57.306 56.100 0.057 0.000 0.968 217 R CB -0.292 30.056 30.300 0.080 0.000 0.861 217 R HN 0.347 nan 8.270 nan 0.000 0.440 218 R N 0.240 120.779 120.500 0.065 0.000 2.189 218 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 218 R C 2.227 178.599 176.300 0.120 0.000 1.092 218 R CA 1.461 57.656 56.100 0.158 0.000 0.989 218 R CB 0.006 30.486 30.300 0.300 0.000 0.876 218 R HN 0.277 nan 8.270 nan 0.000 0.457 219 S N 0.093 115.656 115.700 -0.228 0.000 2.755 219 S HA -0.042 4.428 4.470 -0.000 0.000 0.165 219 S C 2.039 176.540 174.600 -0.165 0.000 0.723 219 S CA 0.290 58.097 58.200 -0.655 0.000 0.867 219 S CB -0.817 61.431 63.200 -1.587 0.000 0.740 219 S HN 0.088 nan 8.310 nan 0.000 0.568 220 V N 1.065 120.922 119.914 -0.096 0.000 2.759 220 V HA 0.204 4.324 4.120 -0.000 0.000 0.256 220 V C 2.378 178.563 176.094 0.153 0.000 1.080 220 V CA 1.803 64.217 62.300 0.190 0.000 1.101 220 V CB -1.923 29.980 31.823 0.133 0.000 0.698 220 V HN 0.644 nan 8.190 nan 0.000 0.477 221 G N 1.261 110.121 108.800 0.099 0.000 2.475 221 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 221 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 221 G C 1.627 176.598 174.900 0.118 0.000 1.125 221 G CA 1.785 46.949 45.100 0.105 0.000 0.755 221 G HN 1.071 nan 8.290 nan 0.000 0.565 222 V N -1.166 118.839 119.914 0.152 0.000 3.217 222 V HA 0.308 4.428 4.120 -0.000 0.000 0.264 222 V C 1.163 177.349 176.094 0.152 0.000 1.135 222 V CA 0.120 62.514 62.300 0.157 0.000 1.142 222 V CB -0.501 31.438 31.823 0.194 0.000 0.754 222 V HN 0.258 nan 8.190 nan 0.000 0.484 223 I N 2.303 122.973 120.570 0.167 0.000 2.322 223 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 223 I C 0.711 176.890 176.117 0.104 0.000 1.060 223 I CA -0.130 61.249 61.300 0.131 0.000 1.309 223 I CB 0.923 39.007 38.000 0.139 0.000 1.415 223 I HN 0.092 nan 8.210 nan 0.000 0.492 224 K N 6.233 126.685 120.400 0.088 0.000 2.440 224 K HA 0.272 4.592 4.320 -0.000 0.000 0.206 224 K C -0.196 176.447 176.600 0.071 0.000 1.025 224 K CA 0.080 56.411 56.287 0.073 0.000 1.135 224 K CB 0.368 32.906 32.500 0.063 0.000 0.856 224 K HN 0.538 nan 8.250 nan 0.000 0.502 225 V N -2.546 117.418 119.914 0.084 0.000 3.160 225 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 225 V C -2.976 173.188 176.094 0.117 0.000 1.181 225 V CA -3.114 59.239 62.300 0.089 0.000 1.047 225 V CB 1.877 33.755 31.823 0.091 0.000 1.068 225 V HN -0.219 nan 8.190 nan 0.000 0.441 226 P HA 0.285 nan 4.420 nan 0.000 0.265 226 P C -0.991 176.512 177.300 0.337 0.000 1.187 226 P CA 0.367 63.595 63.100 0.214 0.000 0.766 226 P CB 0.272 32.056 31.700 0.140 0.000 0.820 227 L N 4.521 125.917 121.223 0.288 0.000 2.385 227 L HA 0.603 4.943 4.340 -0.000 0.000 0.273 227 L C -1.607 175.172 176.870 -0.152 0.000 0.990 227 L CA -0.843 54.054 54.840 0.096 0.000 0.821 227 L CB 1.776 43.877 42.059 0.069 0.000 1.279 227 L HN 0.106 nan 8.230 nan 0.000 0.412 228 L N 5.796 126.692 121.223 -0.545 0.000 2.305 228 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 228 L C -1.456 175.230 176.870 -0.307 0.000 1.013 228 L CA -0.200 54.230 54.840 -0.682 0.000 0.819 228 L CB 1.357 42.629 42.059 -1.311 0.000 1.227 228 L HN 0.592 nan 8.230 nan 0.000 0.417 229 L N 6.073 127.191 121.223 -0.175 0.000 2.282 229 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 229 L C -0.385 176.432 176.870 -0.088 0.000 1.033 229 L CA -0.338 54.442 54.840 -0.099 0.000 0.807 229 L CB 1.506 43.535 42.059 -0.050 0.000 1.209 229 L HN 0.604 nan 8.230 nan 0.000 0.423 230 M N 5.627 125.178 119.600 -0.082 0.000 2.043 230 M HA 0.469 4.949 4.480 -0.000 0.000 0.322 230 M C -1.072 175.111 176.300 -0.195 0.000 0.962 230 M CA -0.251 55.026 55.300 -0.039 0.000 0.927 230 M CB 1.491 33.916 32.600 -0.292 0.000 1.466 230 M HN 0.406 nan 8.290 nan 0.000 0.412 231 L N 2.731 123.892 121.223 -0.105 0.000 2.329 231 L HA 0.960 5.300 4.340 -0.000 0.000 0.279 231 L C -0.136 176.744 176.870 0.017 0.000 1.014 231 L CA -0.528 54.188 54.840 -0.206 0.000 0.814 231 L CB 1.839 43.684 42.059 -0.357 0.000 1.257 231 L HN 0.788 nan 8.230 nan 0.000 0.424 232 A N 1.552 124.352 122.820 -0.033 0.000 2.486 232 A HA 0.968 5.288 4.320 -0.000 0.000 0.289 232 A C -1.479 176.160 177.584 0.091 0.000 1.176 232 A CA -0.452 51.630 52.037 0.075 0.000 0.757 232 A CB 1.675 20.777 19.000 0.170 0.000 1.337 232 A HN 0.933 nan 8.150 nan 0.000 0.423 233 H N -0.784 118.333 119.070 0.079 0.000 3.024 233 H HA 0.495 5.051 4.556 -0.000 0.000 0.324 233 H C -0.674 174.714 175.328 0.100 0.000 1.347 233 H CA -0.735 55.359 56.048 0.076 0.000 1.182 233 H CB 0.601 30.439 29.762 0.126 0.000 1.889 233 H HN 0.616 nan 8.280 nan 0.000 0.528 234 N N 0.846 119.677 118.700 0.219 0.000 2.441 234 N HA -0.064 4.676 4.740 -0.000 0.000 0.251 234 N C 0.993 176.644 175.510 0.234 0.000 1.242 234 N CA 0.461 53.606 53.050 0.159 0.000 0.898 234 N CB 1.257 39.821 38.487 0.129 0.000 1.100 234 N HN 0.504 nan 8.380 nan 0.000 0.443 235 V N 3.157 123.149 119.914 0.130 0.000 2.370 235 V HA -0.326 3.794 4.120 -0.000 0.000 0.252 235 V C 2.649 178.840 176.094 0.163 0.000 1.068 235 V CA 2.484 64.859 62.300 0.125 0.000 1.061 235 V CB -0.856 31.006 31.823 0.066 0.000 0.656 235 V HN 0.834 nan 8.190 nan 0.000 0.455 236 Q N -0.324 119.568 119.800 0.154 0.000 2.135 236 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 236 Q C 1.212 177.326 176.000 0.190 0.000 0.981 236 Q CA 1.616 57.503 55.803 0.140 0.000 0.856 236 Q CB -0.401 28.406 28.738 0.116 0.000 0.902 236 Q HN 0.616 nan 8.270 nan 0.000 0.425 237 Y N 2.005 122.356 120.300 0.086 0.000 2.404 237 Y HA 0.217 4.767 4.550 -0.000 0.000 0.344 237 Y C -1.023 174.827 175.900 -0.085 0.000 0.995 237 Y CA -0.705 57.400 58.100 0.007 0.000 1.201 237 Y CB 0.926 39.373 38.460 -0.022 0.000 1.151 237 Y HN -0.229 nan 8.280 nan 0.000 0.517 238 K N 7.308 127.450 120.400 -0.430 0.000 2.499 238 K HA 0.351 4.671 4.320 -0.000 0.000 0.215 238 K C -2.732 173.518 176.600 -0.584 0.000 1.041 238 K CA -1.669 54.364 56.287 -0.424 0.000 1.031 238 K CB 0.150 32.560 32.500 -0.149 0.000 1.479 238 K HN 0.636 nan 8.250 nan 0.000 0.518 239 P HA 0.010 nan 4.420 nan 0.000 0.261 239 P C 0.223 177.382 177.300 -0.235 0.000 1.183 239 P CA 0.211 63.021 63.100 -0.482 0.000 0.761 239 P CB 0.525 32.080 31.700 -0.242 0.000 0.785 240 S N 2.259 117.878 115.700 -0.135 0.000 2.566 240 S HA -0.050 4.420 4.470 -0.000 0.000 0.280 240 S C 1.173 175.714 174.600 -0.099 0.000 1.343 240 S CA -0.162 57.980 58.200 -0.097 0.000 1.036 240 S CB 0.134 63.297 63.200 -0.062 0.000 0.866 240 S HN 0.337 nan 8.310 nan 0.000 0.526 241 D N 2.007 122.356 120.400 -0.086 0.000 2.149 241 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 241 D C 1.791 178.053 176.300 -0.064 0.000 0.990 241 D CA 1.251 55.204 54.000 -0.079 0.000 0.839 241 D CB -0.272 40.491 40.800 -0.061 0.000 0.948 241 D HN 0.805 nan 8.370 nan 0.000 0.460 242 E N 0.731 120.897 120.200 -0.057 0.000 2.058 242 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 242 E C 1.755 178.311 176.600 -0.074 0.000 0.997 242 E CA 1.103 57.472 56.400 -0.053 0.000 0.801 242 E CB 0.084 29.756 29.700 -0.046 0.000 0.746 242 E HN 0.295 nan 8.360 nan 0.000 0.450 243 E N -0.334 119.807 120.200 -0.098 0.000 2.110 243 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 243 E C 2.126 178.613 176.600 -0.188 0.000 0.988 243 E CA 1.093 57.391 56.400 -0.169 0.000 0.804 243 E CB 0.149 29.751 29.700 -0.162 0.000 0.745 243 E HN 0.105 nan 8.360 nan 0.000 0.458 244 V N 0.352 120.210 119.914 -0.093 0.000 2.343 244 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 244 V C 2.214 178.317 176.094 0.015 0.000 1.051 244 V CA 1.989 64.282 62.300 -0.011 0.000 1.036 244 V CB -0.803 30.962 31.823 -0.097 0.000 0.654 244 V HN 0.440 nan 8.190 nan 0.000 0.451 245 G N -0.754 108.035 108.800 -0.019 0.000 2.402 245 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 245 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 245 G C 1.699 176.597 174.900 -0.004 0.000 1.162 245 G CA 1.373 46.472 45.100 -0.002 0.000 0.777 245 G HN 0.453 nan 8.290 nan 0.000 0.539 246 T N 0.871 115.402 114.554 -0.038 0.000 2.746 246 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 246 T C 2.546 177.225 174.700 -0.035 0.000 1.039 246 T CA 1.264 63.342 62.100 -0.036 0.000 1.142 246 T CB -0.191 68.628 68.868 -0.083 0.000 0.866 246 T HN 0.064 nan 8.240 nan 0.000 0.444 247 V N 1.375 121.234 119.914 -0.092 0.000 2.358 247 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 247 V C 2.366 178.489 176.094 0.049 0.000 1.047 247 V CA 1.149 63.410 62.300 -0.065 0.000 1.035 247 V CB -0.655 31.086 31.823 -0.137 0.000 0.658 247 V HN 0.323 nan 8.190 nan 0.000 0.452 248 L N 0.375 121.643 121.223 0.075 0.000 2.012 248 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 248 L C 2.386 179.294 176.870 0.063 0.000 1.073 248 L CA 2.302 57.193 54.840 0.085 0.000 0.748 248 L CB -0.705 41.407 42.059 0.088 0.000 0.891 248 L HN 0.409 nan 8.230 nan 0.000 0.431 249 E N -1.103 119.129 120.200 0.053 0.000 2.072 249 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 249 E C 2.082 178.730 176.600 0.080 0.000 0.985 249 E CA 0.880 57.307 56.400 0.045 0.000 0.801 249 E CB -0.427 29.296 29.700 0.037 0.000 0.750 249 E HN 0.638 nan 8.360 nan 0.000 0.452 250 G N 0.397 109.281 108.800 0.139 0.000 2.442 250 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 250 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 250 G C 1.612 176.663 174.900 0.252 0.000 1.141 250 G CA 0.905 46.165 45.100 0.267 0.000 0.763 250 G HN 0.208 nan 8.290 nan 0.000 0.554 251 V N 0.255 120.253 119.914 0.139 0.000 2.407 251 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 251 V C 2.910 179.056 176.094 0.088 0.000 1.041 251 V CA 1.675 64.044 62.300 0.115 0.000 1.040 251 V CB -0.387 31.491 31.823 0.091 0.000 0.671 251 V HN 0.287 nan 8.190 nan 0.000 0.455 252 R N 0.163 120.696 120.500 0.055 0.000 2.070 252 R HA -0.167 4.173 4.340 -0.000 0.000 0.233 252 R C 2.043 178.316 176.300 -0.044 0.000 1.137 252 R CA 1.892 58.002 56.100 0.016 0.000 0.945 252 R CB -0.543 29.762 30.300 0.009 0.000 0.845 252 R HN 0.468 nan 8.270 nan 0.000 0.430 253 D N -0.603 119.726 120.400 -0.118 0.000 2.265 253 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 253 D C 0.968 176.942 176.300 -0.543 0.000 0.977 253 D CA 1.417 55.203 54.000 -0.357 0.000 0.871 253 D CB -0.021 40.456 40.800 -0.538 0.000 0.925 253 D HN 0.475 nan 8.370 nan 0.000 0.485 254 H N -2.117 116.922 119.070 -0.052 0.000 3.058 254 H HA 0.232 4.788 4.556 -0.000 0.000 0.266 254 H C 0.133 175.464 175.328 0.005 0.000 1.135 254 H CA -0.083 55.943 56.048 -0.036 0.000 1.174 254 H CB 0.590 30.336 29.762 -0.026 0.000 1.581 254 H HN -0.170 nan 8.280 nan 0.000 0.553 255 T N -0.083 114.530 114.554 0.098 0.000 2.926 255 T HA 0.133 4.483 4.350 -0.000 0.000 0.307 255 T C 1.672 176.410 174.700 0.064 0.000 1.059 255 T CA 0.491 62.645 62.100 0.091 0.000 1.122 255 T CB 1.236 70.157 68.868 0.089 0.000 0.972 255 T HN 0.550 nan 8.240 nan 0.000 0.545 256 G N 0.171 109.017 108.800 0.077 0.000 2.920 256 G HA2 0.087 4.047 3.960 -0.000 0.000 0.208 256 G HA3 0.087 4.047 3.960 -0.000 0.000 0.208 256 G C 0.480 175.411 174.900 0.052 0.000 1.159 256 G CA 0.004 45.140 45.100 0.061 0.000 0.784 256 G HN 0.744 nan 8.290 nan 0.000 0.535 257 C N -0.670 118.665 119.300 0.059 0.000 2.456 257 C HA 0.655 5.115 4.460 -0.000 0.000 0.325 257 C C 1.672 176.689 174.990 0.045 0.000 1.217 257 C CA 0.130 59.180 59.018 0.053 0.000 1.687 257 C CB 0.662 28.445 27.740 0.071 0.000 2.270 257 C HN 0.463 nan 8.230 nan 0.000 0.499 258 N N 2.621 121.340 118.700 0.033 0.000 2.459 258 N HA -0.001 4.739 4.740 -0.000 0.000 0.181 258 N C 0.923 176.459 175.510 0.043 0.000 1.046 258 N CA 0.655 53.721 53.050 0.025 0.000 0.904 258 N CB -0.169 38.325 38.487 0.011 0.000 0.964 258 N HN 0.786 nan 8.380 nan 0.000 0.444 259 R N 1.062 121.599 120.500 0.062 0.000 3.266 259 R HA 0.307 4.647 4.340 -0.000 0.000 0.224 259 R C -1.031 175.346 176.300 0.128 0.000 1.525 259 R CA -0.131 56.022 56.100 0.089 0.000 1.364 259 R CB 0.035 30.386 30.300 0.085 0.000 1.276 259 R HN 0.254 nan 8.270 nan 0.000 0.660 260 V N 1.393 121.368 119.914 0.102 0.000 2.513 260 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 260 V C 0.363 176.508 176.094 0.084 0.000 1.035 260 V CA -0.651 61.706 62.300 0.095 0.000 0.889 260 V CB 2.154 34.018 31.823 0.068 0.000 0.988 260 V HN 0.439 nan 8.190 nan 0.000 0.440 261 T N 3.545 118.132 114.554 0.055 0.000 2.807 261 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 261 T C -0.597 174.082 174.700 -0.034 0.000 0.993 261 T CA -0.380 61.735 62.100 0.026 0.000 0.970 261 T CB 1.680 70.581 68.868 0.055 0.000 0.950 261 T HN 0.379 nan 8.240 nan 0.000 0.441 262 V N 3.284 123.188 119.914 -0.016 0.000 2.350 262 V HA 0.564 4.684 4.120 -0.000 0.000 0.285 262 V C -0.190 175.842 176.094 -0.103 0.000 1.014 262 V CA -0.591 61.670 62.300 -0.064 0.000 0.831 262 V CB 1.525 33.343 31.823 -0.008 0.000 1.000 262 V HN 0.948 nan 8.190 nan 0.000 0.433 263 S N 3.543 119.135 115.700 -0.179 0.000 2.536 263 S HA 0.787 5.257 4.470 -0.000 0.000 0.298 263 S C -1.316 172.990 174.600 -0.489 0.000 1.083 263 S CA -0.521 57.525 58.200 -0.256 0.000 0.995 263 S CB 1.568 64.637 63.200 -0.219 0.000 1.058 263 S HN 0.534 nan 8.310 nan 0.000 0.488 264 Y N 1.004 121.071 120.300 -0.388 0.000 2.377 264 Y HA 0.644 5.194 4.550 -0.000 0.000 0.339 264 Y C -0.581 174.940 175.900 -0.632 0.000 1.011 264 Y CA -0.672 57.270 58.100 -0.262 0.000 1.093 264 Y CB 1.003 39.413 38.460 -0.083 0.000 1.201 264 Y HN 0.525 nan 8.280 nan 0.000 0.455 265 F N 0.890 120.895 119.950 0.090 0.000 2.563 265 F HA 0.385 4.912 4.527 -0.000 0.000 0.316 265 F C 0.324 176.160 175.800 0.060 0.000 1.076 265 F CA -1.269 56.769 58.000 0.062 0.000 0.921 265 F CB 1.281 40.301 39.000 0.034 0.000 1.209 265 F HN 0.400 nan 8.300 nan 0.000 0.462 266 N N 1.646 120.467 118.700 0.201 0.000 2.623 266 N HA 0.050 4.790 4.740 -0.000 0.000 0.263 266 N C -0.951 174.625 175.510 0.109 0.000 1.218 266 N CA -0.046 53.059 53.050 0.091 0.000 0.949 266 N CB -0.500 38.019 38.487 0.054 0.000 1.270 266 N HN 0.497 nan 8.380 nan 0.000 0.507 267 D N 0.496 121.002 120.400 0.177 0.000 2.414 267 D HA 0.024 4.664 4.640 -0.000 0.000 0.242 267 D C 0.419 176.768 176.300 0.082 0.000 1.129 267 D CA 0.582 54.678 54.000 0.159 0.000 0.885 267 D CB 0.721 41.682 40.800 0.269 0.000 1.198 267 D HN 0.013 nan 8.370 nan 0.000 0.437 268 T N 1.993 116.586 114.554 0.064 0.000 2.794 268 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 268 T C 0.042 174.778 174.700 0.060 0.000 0.949 268 T CA -0.369 61.757 62.100 0.044 0.000 1.101 268 T CB 0.189 69.073 68.868 0.028 0.000 0.905 268 T HN 0.354 nan 8.240 nan 0.000 0.516 269 C N 3.651 122.985 119.300 0.057 0.000 2.634 269 C HA 0.595 5.055 4.460 -0.000 0.000 0.313 269 C C 0.578 175.598 174.990 0.051 0.000 1.198 269 C CA -1.253 57.805 59.018 0.068 0.000 1.605 269 C CB 1.512 29.304 27.740 0.088 0.000 2.196 269 C HN 1.005 nan 8.230 nan 0.000 0.486 270 D N 0.546 120.972 120.400 0.042 0.000 2.376 270 D HA 0.085 4.725 4.640 -0.000 0.000 0.268 270 D C 0.338 176.659 176.300 0.034 0.000 1.252 270 D CA -0.346 53.672 54.000 0.030 0.000 1.041 270 D CB 0.380 41.191 40.800 0.017 0.000 1.109 270 D HN 0.672 nan 8.370 nan 0.000 0.552 271 E N -1.334 118.879 120.200 0.022 0.000 2.437 271 E HA 0.175 4.525 4.350 -0.000 0.000 0.189 271 E C 0.326 176.927 176.600 0.001 0.000 1.054 271 E CA 0.026 56.437 56.400 0.018 0.000 0.874 271 E CB 0.016 29.723 29.700 0.013 0.000 1.011 271 E HN 0.310 nan 8.360 nan 0.000 0.474 272 L N 0.233 121.457 121.223 0.001 0.000 3.289 272 L HA 0.324 4.664 4.340 -0.000 0.000 0.291 272 L C -0.007 176.861 176.870 -0.003 0.000 1.279 272 L CA -0.261 54.569 54.840 -0.017 0.000 1.025 272 L CB 0.198 42.246 42.059 -0.018 0.000 1.413 272 L HN 0.028 nan 8.230 nan 0.000 0.593 273 R N 0.660 121.172 120.500 0.019 0.000 3.532 273 R HA -0.123 4.217 4.340 -0.000 0.000 0.284 273 R C -0.225 176.122 176.300 0.078 0.000 1.140 273 R CA 0.514 56.640 56.100 0.042 0.000 0.768 273 R CB -1.373 28.940 30.300 0.020 0.000 1.252 273 R HN 0.383 nan 8.270 nan 0.000 0.454 274 R N 0.322 120.865 120.500 0.072 0.000 2.589 274 R HA 0.412 4.752 4.340 -0.000 0.000 0.293 274 R C 0.069 176.424 176.300 0.091 0.000 0.963 274 R CA -0.889 55.261 56.100 0.084 0.000 0.905 274 R CB 2.036 32.363 30.300 0.046 0.000 1.144 274 R HN -0.140 nan 8.270 nan 0.000 0.459 275 V N 5.021 125.010 119.914 0.125 0.000 2.508 275 V HA 0.054 4.174 4.120 -0.000 0.000 0.281 275 V C 1.487 177.595 176.094 0.023 0.000 1.041 275 V CA 0.168 62.547 62.300 0.131 0.000 1.016 275 V CB 0.897 32.877 31.823 0.263 0.000 0.984 275 V HN 0.718 nan 8.190 nan 0.000 0.478 276 L N 3.820 125.055 121.223 0.021 0.000 2.221 276 L HA 0.288 4.628 4.340 -0.000 0.000 0.202 276 L C 1.156 178.008 176.870 -0.030 0.000 1.074 276 L CA 0.829 55.657 54.840 -0.021 0.000 0.795 276 L CB -0.233 41.822 42.059 -0.006 0.000 0.960 276 L HN 0.688 nan 8.230 nan 0.000 0.458 277 K N 0.735 121.140 120.400 0.009 0.000 2.565 277 K HA 0.781 5.101 4.320 -0.000 0.000 0.249 277 K C -0.692 175.930 176.600 0.036 0.000 0.958 277 K CA -0.014 56.278 56.287 0.009 0.000 0.806 277 K CB 1.130 33.629 32.500 -0.002 0.000 1.194 277 K HN 0.102 nan 8.250 nan 0.000 0.434 278 A N 1.059 123.898 122.820 0.032 0.000 2.371 278 A HA 0.695 5.014 4.320 -0.000 0.000 0.257 278 A C 0.857 178.354 177.584 -0.145 0.000 1.089 278 A CA 0.147 52.120 52.037 -0.105 0.000 0.794 278 A CB 0.318 19.139 19.000 -0.299 0.000 1.029 278 A HN 2.006 nan 8.150 nan 0.000 0.488 279 A N 2.010 124.773 122.820 -0.095 0.000 2.785 279 A HA 0.332 4.652 4.320 -0.000 0.000 0.294 279 A C 1.013 178.520 177.584 -0.128 0.000 1.597 279 A CA 0.228 52.267 52.037 0.003 0.000 1.283 279 A CB -0.778 18.337 19.000 0.192 0.000 1.088 279 A HN 1.006 nan 8.150 nan 0.000 0.568 280 E N 1.572 121.662 120.200 -0.184 0.000 2.045 280 E HA -0.205 4.145 4.350 -0.000 0.000 0.212 280 E C 2.176 178.648 176.600 -0.214 0.000 1.039 280 E CA 2.499 58.747 56.400 -0.254 0.000 0.860 280 E CB -0.118 29.533 29.700 -0.081 0.000 0.776 280 E HN 0.663 nan 8.360 nan 0.000 0.467 281 S N 0.097 115.753 115.700 -0.073 0.000 2.383 281 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 281 S C 1.716 176.321 174.600 0.008 0.000 1.030 281 S CA 1.417 59.601 58.200 -0.026 0.000 1.002 281 S CB -0.334 62.867 63.200 0.002 0.000 0.829 281 S HN 0.307 nan 8.310 nan 0.000 0.467 282 E N 0.332 120.575 120.200 0.071 0.000 2.047 282 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 282 E C 1.951 178.700 176.600 0.249 0.000 0.987 282 E CA 0.965 57.493 56.400 0.213 0.000 0.799 282 E CB -0.275 29.644 29.700 0.365 0.000 0.752 282 E HN 0.659 nan 8.360 nan 0.000 0.449 283 H N 0.169 119.117 119.070 -0.202 0.000 2.321 283 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 283 H C 2.386 177.534 175.328 -0.300 0.000 1.087 283 H CA 1.251 57.004 56.048 -0.492 0.000 1.319 283 H CB 0.153 29.274 29.762 -1.067 0.000 1.379 283 H HN 0.019 nan 8.280 nan 0.000 0.501 284 V N 1.064 120.898 119.914 -0.134 0.000 2.343 284 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 284 V C 2.784 178.875 176.094 -0.005 0.000 1.051 284 V CA 1.558 63.837 62.300 -0.036 0.000 1.036 284 V CB -0.843 30.977 31.823 -0.004 0.000 0.654 284 V HN 0.474 nan 8.190 nan 0.000 0.451 285 A N -0.062 122.769 122.820 0.019 0.000 1.898 285 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 285 A C 2.404 180.024 177.584 0.061 0.000 1.181 285 A CA 1.917 53.979 52.037 0.041 0.000 0.620 285 A CB -0.724 18.305 19.000 0.048 0.000 0.819 285 A HN 0.558 nan 8.150 nan 0.000 0.442 286 A N -0.239 122.638 122.820 0.095 0.000 1.930 286 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 286 A C 2.104 179.727 177.584 0.066 0.000 1.175 286 A CA 1.465 53.576 52.037 0.124 0.000 0.627 286 A CB -0.512 18.667 19.000 0.298 0.000 0.815 286 A HN 0.500 nan 8.150 nan 0.000 0.443 287 I N -0.547 120.013 120.570 -0.016 0.000 2.193 287 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 287 I C 2.363 178.485 176.117 0.008 0.000 1.084 287 I CA 0.890 62.157 61.300 -0.056 0.000 1.365 287 I CB -0.338 37.542 38.000 -0.199 0.000 1.064 287 I HN 0.269 nan 8.210 nan 0.000 0.410 288 L N 0.147 121.371 121.223 0.002 0.000 2.013 288 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 288 L C 2.671 179.571 176.870 0.050 0.000 1.073 288 L CA 1.659 56.513 54.840 0.023 0.000 0.753 288 L CB -0.668 41.409 42.059 0.031 0.000 0.890 288 L HN 0.355 nan 8.230 nan 0.000 0.432 289 Q N -1.103 118.738 119.800 0.068 0.000 2.123 289 Q HA -0.199 4.141 4.340 -0.000 0.000 0.199 289 Q C 2.148 178.209 176.000 0.103 0.000 0.966 289 Q CA 1.454 57.302 55.803 0.076 0.000 0.845 289 Q CB -0.148 28.636 28.738 0.076 0.000 0.907 289 Q HN 0.435 nan 8.270 nan 0.000 0.439 290 F N 1.397 121.336 119.950 -0.018 0.000 2.102 290 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 290 F C 1.764 177.554 175.800 -0.016 0.000 1.105 290 F CA 1.216 59.203 58.000 -0.023 0.000 1.239 290 F CB -0.224 38.746 39.000 -0.050 0.000 0.991 290 F HN -0.066 nan 8.300 nan 0.000 0.474 291 L N 0.041 121.151 121.223 -0.189 0.000 2.083 291 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 291 L C 2.750 179.586 176.870 -0.057 0.000 1.083 291 L CA 1.189 55.893 54.840 -0.227 0.000 0.752 291 L CB -1.146 40.833 42.059 -0.134 0.000 0.899 291 L HN 0.305 nan 8.230 nan 0.000 0.433 292 A N -0.601 122.217 122.820 -0.005 0.000 1.970 292 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 292 A C 1.835 179.412 177.584 -0.012 0.000 1.170 292 A CA 1.368 53.420 52.037 0.026 0.000 0.645 292 A CB -0.292 18.734 19.000 0.043 0.000 0.816 292 A HN 0.283 nan 8.150 nan 0.000 0.447 293 D N 0.025 120.402 120.400 -0.038 0.000 2.149 293 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 293 D C 1.727 177.983 176.300 -0.074 0.000 0.972 293 D CA 0.997 54.976 54.000 -0.036 0.000 0.835 293 D CB -0.121 40.676 40.800 -0.005 0.000 0.966 293 D HN 0.365 nan 8.370 nan 0.000 0.476 294 E N 0.610 120.707 120.200 -0.171 0.000 2.285 294 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 294 E C 1.267 177.817 176.600 -0.083 0.000 0.997 294 E CA 0.422 56.718 56.400 -0.173 0.000 0.845 294 E CB -0.091 29.388 29.700 -0.368 0.000 0.782 294 E HN 0.305 nan 8.360 nan 0.000 0.491 295 D N 0.925 121.295 120.400 -0.049 0.000 2.178 295 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 295 D C 2.035 178.326 176.300 -0.014 0.000 0.980 295 D CA 1.652 55.646 54.000 -0.009 0.000 0.842 295 D CB 0.125 40.936 40.800 0.018 0.000 0.948 295 D HN 0.485 nan 8.370 nan 0.000 0.472 296 E N 0.049 120.239 120.200 -0.017 0.000 2.086 296 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 296 E C 2.199 178.793 176.600 -0.011 0.000 0.975 296 E CA 0.943 57.336 56.400 -0.011 0.000 0.813 296 E CB -1.487 28.209 29.700 -0.007 0.000 0.768 296 E HN 0.425 nan 8.360 nan 0.000 0.457 297 F N 1.204 121.145 119.950 -0.016 0.000 2.365 297 F HA 0.151 4.678 4.527 -0.000 0.000 0.300 297 F C 2.487 178.282 175.800 -0.008 0.000 1.090 297 F CA 1.917 59.911 58.000 -0.010 0.000 1.408 297 F CB -0.560 38.434 39.000 -0.010 0.000 1.060 297 F HN 0.374 nan 8.300 nan 0.000 0.534 298 R N 0.817 121.310 120.500 -0.012 0.000 2.066 298 R HA -0.106 4.234 4.340 -0.000 0.000 0.224 298 R C 2.232 178.527 176.300 -0.008 0.000 1.122 298 R CA 1.742 57.837 56.100 -0.007 0.000 0.974 298 R CB -0.926 29.370 30.300 -0.007 0.000 0.871 298 R HN 0.474 nan 8.270 nan 0.000 0.435 299 T N -1.073 113.475 114.554 -0.010 0.000 3.098 299 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 299 T C 0.777 175.472 174.700 -0.008 0.000 1.145 299 T CA 0.836 62.930 62.100 -0.011 0.000 1.092 299 T CB -0.521 68.339 68.868 -0.013 0.000 0.908 299 T HN 0.461 nan 8.240 nan 0.000 0.526 300 E N 1.202 121.398 120.200 -0.006 0.000 2.341 300 E HA 0.447 4.797 4.350 -0.000 0.000 0.256 300 E C 0.272 176.870 176.600 -0.003 0.000 1.125 300 E CA 0.265 56.663 56.400 -0.004 0.000 0.939 300 E CB -0.837 28.862 29.700 -0.002 0.000 0.991 300 E HN 0.578 nan 8.360 nan 0.000 0.458 301 T N 0.000 114.552 114.554 -0.004 0.000 3.816 301 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 301 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 301 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658