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 1sqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.018 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.878 68.868 0.017 0.000 0.612 2 A N 2.153 124.985 122.820 0.019 0.000 2.548 2 A HA 0.524 4.843 4.320 -0.000 0.000 0.247 2 A C 1.094 178.701 177.584 0.038 0.000 1.067 2 A CA 0.377 52.427 52.037 0.021 0.000 0.757 2 A CB -0.810 18.201 19.000 0.017 0.000 0.996 2 A HN 1.341 nan 8.150 nan 0.000 0.504 3 T N 0.788 115.365 114.554 0.039 0.000 2.856 3 T HA 0.098 4.447 4.350 -0.000 0.000 0.306 3 T C 0.857 175.612 174.700 0.092 0.000 1.062 3 T CA 0.671 62.812 62.100 0.069 0.000 1.083 3 T CB 0.155 69.056 68.868 0.056 0.000 0.984 3 T HN 0.781 nan 8.240 nan 0.000 0.542 4 Y N 2.049 122.355 120.300 0.011 0.000 2.224 4 Y HA 0.011 4.561 4.550 -0.000 0.000 0.289 4 Y C 2.442 178.352 175.900 0.016 0.000 1.146 4 Y CA 1.577 59.686 58.100 0.014 0.000 1.182 4 Y CB -1.050 37.420 38.460 0.016 0.000 0.983 4 Y HN 0.830 nan 8.280 nan 0.000 0.524 5 A N 0.818 123.517 122.820 -0.201 0.000 1.849 5 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 5 A C 2.143 179.604 177.584 -0.205 0.000 1.202 5 A CA 2.291 54.168 52.037 -0.267 0.000 0.629 5 A CB -1.194 17.763 19.000 -0.071 0.000 0.834 5 A HN 0.665 nan 8.150 nan 0.000 0.447 6 Q N -0.981 118.760 119.800 -0.099 0.000 2.156 6 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 6 Q C 2.307 178.255 176.000 -0.085 0.000 0.995 6 Q CA 1.940 57.702 55.803 -0.070 0.000 0.877 6 Q CB -0.441 28.279 28.738 -0.030 0.000 0.920 6 Q HN 0.730 nan 8.270 nan 0.000 0.416 7 A N 0.072 122.832 122.820 -0.100 0.000 2.014 7 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 7 A C 1.952 179.476 177.584 -0.100 0.000 1.163 7 A CA 0.812 52.807 52.037 -0.069 0.000 0.652 7 A CB -0.379 18.615 19.000 -0.009 0.000 0.808 7 A HN 0.296 nan 8.150 nan 0.000 0.449 8 L N -1.090 120.011 121.223 -0.203 0.000 2.093 8 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 8 L C 2.786 179.595 176.870 -0.103 0.000 1.085 8 L CA 1.261 55.999 54.840 -0.171 0.000 0.755 8 L CB -0.457 41.438 42.059 -0.274 0.000 0.904 8 L HN 0.447 nan 8.230 nan 0.000 0.435 9 Q N -0.234 119.506 119.800 -0.101 0.000 2.167 9 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 9 Q C 2.469 178.438 176.000 -0.051 0.000 0.970 9 Q CA 1.798 57.559 55.803 -0.070 0.000 0.855 9 Q CB 0.010 28.709 28.738 -0.065 0.000 0.911 9 Q HN 0.627 nan 8.270 nan 0.000 0.438 10 S N -0.639 115.033 115.700 -0.046 0.000 2.419 10 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 10 S C 1.000 175.586 174.600 -0.024 0.000 1.016 10 S CA 0.177 58.359 58.200 -0.030 0.000 0.974 10 S CB -0.331 62.854 63.200 -0.024 0.000 0.786 10 S HN 0.062 nan 8.310 nan 0.000 0.492 11 V N 4.622 124.521 119.914 -0.025 0.000 2.485 11 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 11 V C -1.889 174.193 176.094 -0.019 0.000 1.022 11 V CA -1.416 60.875 62.300 -0.015 0.000 1.067 11 V CB 0.130 31.950 31.823 -0.006 0.000 0.967 11 V HN 0.387 nan 8.190 nan 0.000 0.479 12 P HA 0.126 nan 4.420 nan 0.000 0.272 12 P C -0.064 177.220 177.300 -0.028 0.000 1.230 12 P CA -0.498 62.589 63.100 -0.021 0.000 0.788 12 P CB 0.402 32.093 31.700 -0.015 0.000 0.949 13 E N 0.574 120.752 120.200 -0.037 0.000 2.752 13 E HA -0.026 4.324 4.350 -0.000 0.000 0.241 13 E C -0.253 176.318 176.600 -0.048 0.000 1.016 13 E CA 0.457 56.828 56.400 -0.049 0.000 0.952 13 E CB -0.243 29.421 29.700 -0.060 0.000 0.921 13 E HN 0.341 nan 8.360 nan 0.000 0.515 14 T N 5.698 120.226 114.554 -0.044 0.000 2.758 14 T HA -0.047 4.303 4.350 -0.000 0.000 0.281 14 T C 0.040 174.696 174.700 -0.073 0.000 0.963 14 T CA 0.083 62.157 62.100 -0.042 0.000 1.201 14 T CB 0.162 69.010 68.868 -0.034 0.000 0.906 14 T HN 0.322 nan 8.240 nan 0.000 0.528 15 Q N 2.851 122.590 119.800 -0.101 0.000 2.295 15 Q HA 0.337 4.677 4.340 -0.000 0.000 0.259 15 Q C -0.390 175.490 176.000 -0.200 0.000 0.976 15 Q CA -0.314 55.333 55.803 -0.259 0.000 0.923 15 Q CB 1.408 29.846 28.738 -0.501 0.000 1.185 15 Q HN 0.411 nan 8.270 nan 0.000 0.410 16 V N 1.646 121.464 119.914 -0.159 0.000 2.459 16 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 16 V C -0.045 176.056 176.094 0.010 0.000 1.029 16 V CA -0.585 61.707 62.300 -0.014 0.000 0.874 16 V CB 1.870 33.682 31.823 -0.018 0.000 0.985 16 V HN 0.672 nan 8.190 nan 0.000 0.438 17 S N 2.546 118.339 115.700 0.154 0.000 2.570 17 S HA 0.600 5.070 4.470 -0.000 0.000 0.286 17 S C -0.867 173.776 174.600 0.072 0.000 1.099 17 S CA -0.624 57.658 58.200 0.137 0.000 0.913 17 S CB 2.126 65.488 63.200 0.270 0.000 1.085 17 S HN 0.811 nan 8.310 nan 0.000 0.480 18 Q N 1.765 121.592 119.800 0.046 0.000 2.293 18 Q HA 0.610 4.950 4.340 -0.000 0.000 0.261 18 Q C -1.184 174.832 176.000 0.027 0.000 0.960 18 Q CA -0.613 55.206 55.803 0.026 0.000 0.882 18 Q CB 0.930 29.679 28.738 0.020 0.000 1.275 18 Q HN 0.529 nan 8.270 nan 0.000 0.445 19 L N 2.461 123.697 121.223 0.020 0.000 2.468 19 L HA 0.229 4.569 4.340 -0.000 0.000 0.254 19 L C -0.596 176.294 176.870 0.033 0.000 1.171 19 L CA 0.292 55.149 54.840 0.029 0.000 0.809 19 L CB 0.945 43.023 42.059 0.032 0.000 1.155 19 L HN 0.695 nan 8.230 nan 0.000 0.473 20 D N 1.951 122.374 120.400 0.038 0.000 2.551 20 D HA 0.229 4.869 4.640 -0.000 0.000 0.223 20 D C 0.345 176.673 176.300 0.045 0.000 1.144 20 D CA 0.318 54.339 54.000 0.036 0.000 1.025 20 D CB -0.023 40.796 40.800 0.032 0.000 1.085 20 D HN 0.434 nan 8.370 nan 0.000 0.506 21 N N -0.174 118.553 118.700 0.045 0.000 2.467 21 N HA -0.019 4.721 4.740 -0.000 0.000 0.316 21 N C 1.243 176.781 175.510 0.048 0.000 0.649 21 N CA 0.679 53.764 53.050 0.058 0.000 0.731 21 N CB 0.623 39.150 38.487 0.067 0.000 2.323 21 N HN 0.391 nan 8.380 nan 0.000 1.339 22 G N 1.652 110.472 108.800 0.032 0.000 2.376 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.208 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.208 22 G C -0.099 174.807 174.900 0.010 0.000 1.032 22 G CA 0.237 45.349 45.100 0.021 0.000 0.641 22 G HN 0.250 nan 8.290 nan 0.000 0.503 23 L N 3.150 124.378 121.223 0.009 0.000 2.562 23 L HA 0.518 4.857 4.340 -0.000 0.000 0.271 23 L C 0.935 177.785 176.870 -0.034 0.000 1.167 23 L CA 0.018 54.842 54.840 -0.027 0.000 0.917 23 L CB 0.209 42.239 42.059 -0.049 0.000 1.187 23 L HN 0.325 nan 8.230 nan 0.000 0.482 24 R N 3.735 124.213 120.500 -0.037 0.000 2.410 24 R HA 0.535 4.875 4.340 -0.000 0.000 0.288 24 R C -1.021 175.251 176.300 -0.047 0.000 1.051 24 R CA -0.582 55.503 56.100 -0.025 0.000 1.021 24 R CB 1.696 31.986 30.300 -0.015 0.000 1.032 24 R HN 0.499 nan 8.270 nan 0.000 0.481 25 V N 2.004 121.906 119.914 -0.020 0.000 2.419 25 V HA 0.730 4.850 4.120 -0.000 0.000 0.287 25 V C -1.218 174.904 176.094 0.047 0.000 1.017 25 V CA -0.231 62.043 62.300 -0.043 0.000 0.844 25 V CB 1.216 32.978 31.823 -0.100 0.000 1.011 25 V HN 0.901 nan 8.190 nan 0.000 0.429 26 A N 5.010 127.852 122.820 0.037 0.000 2.454 26 A HA 1.022 5.341 4.320 -0.000 0.000 0.302 26 A C -0.336 177.295 177.584 0.079 0.000 1.079 26 A CA -0.063 52.037 52.037 0.104 0.000 0.731 26 A CB 2.255 21.272 19.000 0.029 0.000 1.299 26 A HN 1.916 nan 8.150 nan 0.000 0.413 27 S N 0.549 116.334 115.700 0.141 0.000 2.533 27 S HA 0.611 5.081 4.470 -0.000 0.000 0.271 27 S C -1.250 173.393 174.600 0.072 0.000 1.143 27 S CA -0.527 57.747 58.200 0.123 0.000 0.891 27 S CB 1.621 64.949 63.200 0.213 0.000 1.105 27 S HN 0.883 nan 8.310 nan 0.000 0.468 28 E N 1.786 122.006 120.200 0.033 0.000 2.145 28 E HA 0.312 4.662 4.350 -0.000 0.000 0.262 28 E C -0.577 176.037 176.600 0.023 0.000 0.883 28 E CA -0.480 55.930 56.400 0.015 0.000 0.748 28 E CB 1.266 30.963 29.700 -0.004 0.000 1.140 28 E HN 0.702 nan 8.360 nan 0.000 0.417 29 Q N 2.983 122.799 119.800 0.027 0.000 2.313 29 Q HA 0.196 4.536 4.340 -0.000 0.000 0.266 29 Q C -0.943 175.065 176.000 0.013 0.000 0.989 29 Q CA 0.165 55.983 55.803 0.025 0.000 0.890 29 Q CB 0.803 29.558 28.738 0.028 0.000 1.200 29 Q HN 0.538 nan 8.270 nan 0.000 0.396 30 S N 1.193 116.900 115.700 0.013 0.000 2.697 30 S HA 0.469 4.939 4.470 -0.000 0.000 0.289 30 S C -0.030 174.576 174.600 0.010 0.000 1.149 30 S CA -0.288 57.917 58.200 0.008 0.000 0.850 30 S CB 1.256 64.459 63.200 0.004 0.000 1.151 30 S HN 0.699 nan 8.310 nan 0.000 0.491 31 S N -0.795 114.909 115.700 0.007 0.000 2.671 31 S HA 0.188 4.658 4.470 -0.000 0.000 0.220 31 S C 0.447 175.052 174.600 0.008 0.000 0.951 31 S CA -0.229 57.975 58.200 0.008 0.000 0.932 31 S CB -0.533 62.671 63.200 0.006 0.000 0.777 31 S HN 0.634 nan 8.310 nan 0.000 0.508 32 Q N 2.840 122.645 119.800 0.008 0.000 2.414 32 Q HA 0.163 4.503 4.340 -0.000 0.000 0.288 32 Q C -2.188 173.819 176.000 0.011 0.000 1.086 32 Q CA -0.720 55.087 55.803 0.008 0.000 0.943 32 Q CB 0.282 29.024 28.738 0.008 0.000 1.282 32 Q HN 0.193 nan 8.270 nan 0.000 0.438 33 P HA 0.260 nan 4.420 nan 0.000 0.250 33 P C -1.190 176.119 177.300 0.015 0.000 1.808 33 P CA -0.107 63.000 63.100 0.012 0.000 1.117 33 P CB 0.832 32.538 31.700 0.009 0.000 1.602 34 T N -0.321 114.244 114.554 0.018 0.000 3.168 34 T HA 0.423 4.773 4.350 -0.000 0.000 0.373 34 T C -1.532 173.185 174.700 0.027 0.000 1.681 34 T CA -0.291 61.821 62.100 0.021 0.000 1.135 34 T CB 0.364 69.240 68.868 0.013 0.000 1.477 34 T HN 0.230 nan 8.240 nan 0.000 0.480 35 C N 0.993 120.317 119.300 0.040 0.000 3.171 35 C HA 0.952 5.412 4.460 -0.000 0.000 0.308 35 C C -0.384 174.652 174.990 0.077 0.000 1.334 35 C CA -0.718 58.331 59.018 0.051 0.000 1.473 35 C CB 1.270 29.042 27.740 0.053 0.000 1.866 35 C HN 0.831 nan 8.230 nan 0.000 0.465 36 T N 2.129 116.737 114.554 0.091 0.000 2.791 36 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 36 T C -0.120 174.684 174.700 0.173 0.000 0.999 36 T CA -0.258 61.932 62.100 0.151 0.000 0.952 36 T CB 1.036 69.991 68.868 0.145 0.000 0.938 36 T HN 0.867 nan 8.240 nan 0.000 0.444 37 V N 1.424 121.464 119.914 0.210 0.000 2.769 37 V HA 1.062 5.182 4.120 -0.000 0.000 0.312 37 V C 0.577 176.872 176.094 0.335 0.000 1.058 37 V CA -0.633 61.805 62.300 0.229 0.000 0.952 37 V CB 1.470 33.391 31.823 0.164 0.000 1.019 37 V HN 1.115 nan 8.190 nan 0.000 0.445 38 G N 0.939 109.976 108.800 0.395 0.000 2.342 38 G HA2 0.499 4.459 3.960 -0.000 0.000 0.297 38 G HA3 0.499 4.459 3.960 -0.000 0.000 0.297 38 G C -2.074 173.045 174.900 0.365 0.000 1.313 38 G CA -0.450 44.864 45.100 0.356 0.000 0.830 38 G HN 0.737 nan 8.290 nan 0.000 0.506 39 V N 0.909 120.881 119.914 0.096 0.000 2.407 39 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 39 V C -0.746 175.268 176.094 -0.133 0.000 1.018 39 V CA -0.525 61.833 62.300 0.096 0.000 0.842 39 V CB 1.618 33.490 31.823 0.082 0.000 0.996 39 V HN 0.612 nan 8.190 nan 0.000 0.426 40 W N 6.215 127.471 121.300 -0.074 0.000 2.317 40 W HA 0.501 5.161 4.660 -0.000 0.000 0.327 40 W C -0.445 175.996 176.519 -0.129 0.000 1.036 40 W CA -0.501 56.776 57.345 -0.112 0.000 1.419 40 W CB 1.355 30.750 29.460 -0.109 0.000 1.253 40 W HN 0.454 nan 8.180 nan 0.000 0.392 41 I N 2.654 123.148 120.570 -0.127 0.000 2.474 41 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 41 I C 1.209 177.295 176.117 -0.051 0.000 1.048 41 I CA 0.163 61.365 61.300 -0.163 0.000 1.383 41 I CB 0.690 38.443 38.000 -0.412 0.000 1.412 41 I HN 0.177 nan 8.210 nan 0.000 0.531 42 D N 4.888 125.249 120.400 -0.064 0.000 2.494 42 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 42 D C 0.279 176.319 176.300 -0.435 0.000 1.223 42 D CA 0.134 54.073 54.000 -0.102 0.000 0.865 42 D CB -0.063 40.702 40.800 -0.059 0.000 0.974 42 D HN 0.603 nan 8.370 nan 0.000 0.491 43 A N -0.815 121.827 122.820 -0.297 0.000 2.316 43 A HA 0.703 5.023 4.320 -0.000 0.000 0.284 43 A C 0.884 178.425 177.584 -0.073 0.000 1.115 43 A CA 0.126 51.968 52.037 -0.325 0.000 0.812 43 A CB 1.266 20.286 19.000 0.033 0.000 1.064 43 A HN 0.280 nan 8.150 nan 0.000 0.489 44 G N -0.984 107.877 108.800 0.101 0.000 3.159 44 G HA2 0.446 4.406 3.960 -0.000 0.000 0.150 44 G HA3 0.446 4.406 3.960 -0.000 0.000 0.150 44 G C 0.534 175.569 174.900 0.225 0.000 1.193 44 G CA 0.943 46.175 45.100 0.220 0.000 1.177 44 G HN 1.683 nan 8.290 nan 0.000 0.635 45 S N -1.502 114.291 115.700 0.156 0.000 2.612 45 S HA 0.160 4.630 4.470 -0.000 0.000 0.278 45 S C 1.754 176.349 174.600 -0.009 0.000 1.082 45 S CA 0.741 58.983 58.200 0.070 0.000 1.185 45 S CB 0.183 63.392 63.200 0.015 0.000 1.077 45 S HN 0.417 nan 8.310 nan 0.000 0.585 46 R N -0.022 120.425 120.500 -0.089 0.000 2.133 46 R HA -0.137 4.203 4.340 -0.000 0.000 0.247 46 R C 1.354 177.533 176.300 -0.201 0.000 1.151 46 R CA 2.246 58.216 56.100 -0.216 0.000 0.971 46 R CB -0.449 29.636 30.300 -0.359 0.000 0.866 46 R HN 0.615 nan 8.270 nan 0.000 0.447 47 Y N 0.672 120.940 120.300 -0.054 0.000 2.373 47 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 47 Y C 1.148 177.036 175.900 -0.019 0.000 1.129 47 Y CA 0.712 58.781 58.100 -0.053 0.000 1.226 47 Y CB -0.079 38.288 38.460 -0.156 0.000 1.000 47 Y HN 0.237 nan 8.280 nan 0.000 0.549 48 E N 0.609 120.897 120.200 0.146 0.000 2.385 48 E HA 0.364 4.714 4.350 -0.000 0.000 0.254 48 E C -0.004 176.645 176.600 0.081 0.000 1.228 48 E CA -0.155 56.330 56.400 0.142 0.000 0.956 48 E CB 1.050 30.833 29.700 0.137 0.000 1.116 48 E HN 0.088 nan 8.360 nan 0.000 0.507 49 S N -1.216 114.531 115.700 0.078 0.000 2.751 49 S HA 0.187 4.657 4.470 -0.000 0.000 0.310 49 S C 0.792 175.410 174.600 0.031 0.000 1.128 49 S CA -0.695 57.534 58.200 0.048 0.000 0.931 49 S CB 1.666 64.900 63.200 0.056 0.000 1.177 49 S HN 0.685 nan 8.310 nan 0.000 0.530 50 E N 0.601 120.812 120.200 0.019 0.000 2.118 50 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 50 E C 1.579 178.187 176.600 0.012 0.000 0.992 50 E CA 1.647 58.053 56.400 0.011 0.000 0.804 50 E CB -0.136 29.568 29.700 0.007 0.000 0.741 50 E HN 0.717 nan 8.360 nan 0.000 0.458 51 K N 0.183 120.594 120.400 0.018 0.000 2.076 51 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 51 K C 1.851 178.461 176.600 0.018 0.000 1.051 51 K CA 0.840 57.137 56.287 0.016 0.000 0.949 51 K CB -0.162 32.348 32.500 0.016 0.000 0.726 51 K HN -0.045 nan 8.250 nan 0.000 0.443 52 N N 1.473 120.193 118.700 0.033 0.000 2.149 52 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 52 N C 0.144 175.656 175.510 0.003 0.000 1.019 52 N CA 0.569 53.643 53.050 0.039 0.000 0.857 52 N CB -0.303 38.243 38.487 0.099 0.000 0.997 52 N HN 0.371 nan 8.380 nan 0.000 0.426 53 N N 0.177 118.881 118.700 0.007 0.000 2.356 53 N HA -0.064 4.676 4.740 -0.000 0.000 0.252 53 N C 0.755 176.259 175.510 -0.011 0.000 1.241 53 N CA 0.909 53.955 53.050 -0.007 0.000 0.861 53 N CB 0.312 38.796 38.487 -0.005 0.000 1.075 53 N HN 0.318 nan 8.380 nan 0.000 0.461 54 G N 1.548 110.333 108.800 -0.024 0.000 2.143 54 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 54 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 54 G C 0.783 175.716 174.900 0.055 0.000 0.981 54 G CA 0.516 45.629 45.100 0.022 0.000 0.665 54 G HN 0.857 nan 8.290 nan 0.000 0.528 55 A N 0.224 122.968 122.820 -0.126 0.000 1.841 55 A HA 0.346 4.666 4.320 -0.000 0.000 0.214 55 A C 2.837 180.198 177.584 -0.371 0.000 1.195 55 A CA 2.287 54.148 52.037 -0.295 0.000 0.611 55 A CB -1.115 17.546 19.000 -0.564 0.000 0.835 55 A HN 1.609 nan 8.150 nan 0.000 0.443 56 G N -1.814 106.626 108.800 -0.601 0.000 2.440 56 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 56 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 56 G C 1.555 176.467 174.900 0.020 0.000 1.154 56 G CA 1.373 46.286 45.100 -0.312 0.000 0.767 56 G HN 0.532 nan 8.290 nan 0.000 0.552 57 Y N 0.141 120.416 120.300 -0.042 0.000 2.165 57 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 57 Y C 2.362 178.333 175.900 0.120 0.000 1.155 57 Y CA 1.380 59.508 58.100 0.046 0.000 1.164 57 Y CB -0.385 38.083 38.460 0.013 0.000 0.978 57 Y HN 0.174 nan 8.280 nan 0.000 0.513 58 F N -0.789 119.143 119.950 -0.030 0.000 2.234 58 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 58 F C 2.227 177.977 175.800 -0.084 0.000 1.087 58 F CA 1.303 59.243 58.000 -0.099 0.000 1.340 58 F CB -0.636 38.306 39.000 -0.097 0.000 1.031 58 F HN -0.121 nan 8.300 nan 0.000 0.500 59 V N -0.207 119.783 119.914 0.127 0.000 2.261 59 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 59 V C 2.382 178.498 176.094 0.037 0.000 1.047 59 V CA 2.165 64.497 62.300 0.053 0.000 1.015 59 V CB -0.786 31.044 31.823 0.012 0.000 0.642 59 V HN 0.324 nan 8.190 nan 0.000 0.446 60 E N -0.534 119.685 120.200 0.032 0.000 2.114 60 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 60 E C 2.223 178.681 176.600 -0.237 0.000 1.008 60 E CA 1.752 58.110 56.400 -0.070 0.000 0.810 60 E CB -0.199 29.421 29.700 -0.133 0.000 0.739 60 E HN 0.704 nan 8.360 nan 0.000 0.456 61 H N -0.500 118.407 119.070 -0.272 0.000 2.457 61 H HA -0.063 4.493 4.556 -0.000 0.000 0.294 61 H C 2.087 177.332 175.328 -0.137 0.000 1.064 61 H CA 1.120 57.022 56.048 -0.243 0.000 1.330 61 H CB 0.270 29.840 29.762 -0.319 0.000 1.395 61 H HN 0.239 nan 8.280 nan 0.000 0.541 62 L N -0.462 120.769 121.223 0.014 0.000 2.477 62 L HA 0.103 4.442 4.340 -0.000 0.000 0.220 62 L C 2.691 179.496 176.870 -0.108 0.000 1.106 62 L CA 0.385 55.225 54.840 -0.000 0.000 0.851 62 L CB 0.003 42.095 42.059 0.055 0.000 0.994 62 L HN 0.119 nan 8.230 nan 0.000 0.462 63 A N 0.100 122.755 122.820 -0.276 0.000 1.972 63 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 63 A C 1.522 178.881 177.584 -0.374 0.000 1.169 63 A CA 1.495 53.250 52.037 -0.471 0.000 0.635 63 A CB -0.447 18.047 19.000 -0.843 0.000 0.810 63 A HN 0.386 nan 8.150 nan 0.000 0.446 64 F N -0.675 119.212 119.950 -0.105 0.000 2.664 64 F HA 0.267 4.794 4.527 -0.000 0.000 0.303 64 F C 1.202 176.958 175.800 -0.074 0.000 1.092 64 F CA -0.247 57.691 58.000 -0.103 0.000 1.305 64 F CB 0.417 39.358 39.000 -0.099 0.000 1.054 64 F HN 0.018 nan 8.300 nan 0.000 0.565 65 K N 0.728 121.173 120.400 0.074 0.000 2.437 65 K HA 0.489 4.809 4.320 -0.000 0.000 0.205 65 K C 0.551 177.164 176.600 0.021 0.000 1.026 65 K CA 0.360 56.673 56.287 0.044 0.000 1.153 65 K CB 0.510 33.030 32.500 0.034 0.000 0.863 65 K HN 0.257 nan 8.250 nan 0.000 0.502 66 G N 1.593 110.402 108.800 0.015 0.000 2.764 66 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.678 66 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.678 66 G C -0.267 174.627 174.900 -0.010 0.000 1.341 66 G CA -0.588 44.514 45.100 0.002 0.000 0.836 66 G HN 0.093 nan 8.290 nan 0.000 0.632 67 T N -0.670 113.875 114.554 -0.015 0.000 2.910 67 T HA 0.649 4.999 4.350 -0.000 0.000 0.279 67 T C 1.540 176.227 174.700 -0.020 0.000 0.989 67 T CA 0.080 62.167 62.100 -0.022 0.000 0.968 67 T CB 1.670 70.521 68.868 -0.029 0.000 1.135 67 T HN 0.557 nan 8.240 nan 0.000 0.562 68 K N 0.368 120.755 120.400 -0.022 0.000 2.103 68 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 68 K C 2.039 178.627 176.600 -0.020 0.000 1.048 68 K CA 1.969 58.244 56.287 -0.021 0.000 0.930 68 K CB -0.297 32.190 32.500 -0.022 0.000 0.716 68 K HN 0.589 nan 8.250 nan 0.000 0.444 69 N N -0.432 118.255 118.700 -0.023 0.000 2.395 69 N HA 0.014 4.754 4.740 -0.000 0.000 0.175 69 N C -0.234 175.264 175.510 -0.020 0.000 1.029 69 N CA 0.484 53.521 53.050 -0.021 0.000 0.897 69 N CB 0.412 38.885 38.487 -0.024 0.000 0.991 69 N HN -0.090 nan 8.380 nan 0.000 0.441 70 R N 0.632 121.120 120.500 -0.021 0.000 2.412 70 R HA 0.348 4.688 4.340 -0.000 0.000 0.304 70 R C -2.783 173.508 176.300 -0.016 0.000 1.066 70 R CA -1.700 54.388 56.100 -0.020 0.000 0.923 70 R CB 1.891 32.176 30.300 -0.024 0.000 1.156 70 R HN 0.029 nan 8.270 nan 0.000 0.513 71 P HA 0.060 nan 4.420 nan 0.000 0.274 71 P C 0.970 178.265 177.300 -0.007 0.000 1.231 71 P CA 0.004 63.098 63.100 -0.010 0.000 0.790 71 P CB 0.970 32.664 31.700 -0.010 0.000 0.951 72 G N 2.545 111.342 108.800 -0.004 0.000 3.534 72 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.278 72 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.278 72 G C 1.513 176.414 174.900 0.001 0.000 0.991 72 G CA 1.341 46.441 45.100 0.001 0.000 0.904 72 G HN 0.685 nan 8.290 nan 0.000 1.258 73 N N 1.907 120.605 118.700 -0.004 0.000 2.381 73 N HA 0.073 4.813 4.740 -0.000 0.000 0.182 73 N C 2.368 177.869 175.510 -0.015 0.000 1.025 73 N CA 1.491 54.537 53.050 -0.008 0.000 0.888 73 N CB -0.233 38.248 38.487 -0.009 0.000 0.965 73 N HN 0.540 nan 8.380 nan 0.000 0.438 74 A N 0.664 123.474 122.820 -0.016 0.000 2.081 74 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 74 A C 2.049 179.615 177.584 -0.030 0.000 1.158 74 A CA 0.071 52.095 52.037 -0.022 0.000 0.724 74 A CB -0.285 18.703 19.000 -0.019 0.000 0.826 74 A HN 0.319 nan 8.150 nan 0.000 0.463 75 L N 0.349 121.555 121.223 -0.028 0.000 1.994 75 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 75 L C 1.975 178.806 176.870 -0.065 0.000 1.071 75 L CA 2.675 57.491 54.840 -0.040 0.000 0.745 75 L CB -0.857 41.190 42.059 -0.022 0.000 0.892 75 L HN 0.507 nan 8.230 nan 0.000 0.431 76 E N -0.239 119.921 120.200 -0.067 0.000 2.068 76 E HA -0.333 4.016 4.350 -0.000 0.000 0.207 76 E C 2.241 178.793 176.600 -0.080 0.000 1.032 76 E CA 2.226 58.572 56.400 -0.090 0.000 0.839 76 E CB -0.196 29.465 29.700 -0.065 0.000 0.758 76 E HN 0.418 nan 8.360 nan 0.000 0.457 77 K N 0.152 120.518 120.400 -0.056 0.000 2.089 77 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 77 K C 2.181 178.751 176.600 -0.049 0.000 1.048 77 K CA 1.672 57.931 56.287 -0.047 0.000 0.926 77 K CB -0.153 32.326 32.500 -0.034 0.000 0.714 77 K HN 0.189 nan 8.250 nan 0.000 0.448 78 E N -0.098 120.072 120.200 -0.051 0.000 2.072 78 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 78 E C 1.989 178.555 176.600 -0.057 0.000 0.982 78 E CA 0.704 57.075 56.400 -0.048 0.000 0.803 78 E CB 0.281 29.953 29.700 -0.045 0.000 0.755 78 E HN 0.016 nan 8.360 nan 0.000 0.453 79 V N 1.318 121.184 119.914 -0.079 0.000 2.223 79 V HA -0.267 3.853 4.120 -0.000 0.000 0.244 79 V C 2.088 178.127 176.094 -0.092 0.000 1.045 79 V CA 2.033 64.276 62.300 -0.095 0.000 1.000 79 V CB -0.575 31.159 31.823 -0.149 0.000 0.635 79 V HN 0.285 nan 8.190 nan 0.000 0.445 80 E N 0.192 120.325 120.200 -0.112 0.000 2.065 80 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 80 E C 2.327 178.890 176.600 -0.061 0.000 1.016 80 E CA 1.884 58.222 56.400 -0.103 0.000 0.818 80 E CB -0.324 29.315 29.700 -0.102 0.000 0.749 80 E HN 0.438 nan 8.360 nan 0.000 0.453 81 S N 0.312 115.983 115.700 -0.049 0.000 2.507 81 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 81 S C 1.666 176.254 174.600 -0.021 0.000 0.988 81 S CA 0.929 59.110 58.200 -0.031 0.000 0.944 81 S CB -0.083 63.101 63.200 -0.028 0.000 0.762 81 S HN 0.313 nan 8.310 nan 0.000 0.526 82 M N -1.445 118.142 119.600 -0.022 0.000 2.404 82 M HA 0.496 4.976 4.480 -0.000 0.000 0.271 82 M C 0.930 177.233 176.300 0.005 0.000 1.128 82 M CA 0.314 55.609 55.300 -0.008 0.000 0.982 82 M CB 0.168 32.762 32.600 -0.010 0.000 1.445 82 M HN 0.049 nan 8.290 nan 0.000 0.495 83 G N 0.989 109.791 108.800 0.005 0.000 2.168 83 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 83 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 83 G C 0.188 175.143 174.900 0.091 0.000 0.997 83 G CA 0.300 45.422 45.100 0.037 0.000 0.708 83 G HN 1.021 nan 8.290 nan 0.000 0.520 84 A N -0.243 122.608 122.820 0.051 0.000 2.271 84 A HA 0.727 5.047 4.320 -0.000 0.000 0.288 84 A C 0.105 177.732 177.584 0.072 0.000 1.094 84 A CA -0.447 51.645 52.037 0.091 0.000 0.828 84 A CB 0.560 19.577 19.000 0.028 0.000 1.091 84 A HN 0.502 nan 8.150 nan 0.000 0.493 85 H N 0.820 119.865 119.070 -0.042 0.000 2.595 85 H HA 0.357 4.913 4.556 -0.000 0.000 0.313 85 H C -1.278 173.969 175.328 -0.135 0.000 1.023 85 H CA -0.519 55.486 56.048 -0.071 0.000 1.218 85 H CB 1.510 31.259 29.762 -0.022 0.000 1.403 85 H HN 0.444 nan 8.280 nan 0.000 0.477 86 L N 4.028 125.110 121.223 -0.235 0.000 2.312 86 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 86 L C -0.119 176.459 176.870 -0.487 0.000 1.070 86 L CA -0.001 54.589 54.840 -0.417 0.000 0.805 86 L CB 0.777 42.452 42.059 -0.641 0.000 1.174 86 L HN 0.660 nan 8.230 nan 0.000 0.434 87 N N 2.750 121.135 118.700 -0.525 0.000 2.710 87 N HA 0.798 5.538 4.740 -0.000 0.000 0.257 87 N C -2.095 173.262 175.510 -0.255 0.000 1.327 87 N CA -0.205 52.593 53.050 -0.419 0.000 0.861 87 N CB 2.350 40.506 38.487 -0.551 0.000 1.532 87 N HN 0.735 nan 8.380 nan 0.000 0.499 88 A N 1.136 123.966 122.820 0.018 0.000 2.594 88 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 88 A C -2.069 175.573 177.584 0.096 0.000 1.071 88 A CA -0.545 51.499 52.037 0.012 0.000 0.685 88 A CB 1.143 20.217 19.000 0.123 0.000 1.285 88 A HN 0.656 nan 8.150 nan 0.000 0.405 89 Y N -0.907 119.363 120.300 -0.051 0.000 2.571 89 Y HA 0.826 5.376 4.550 -0.000 0.000 0.341 89 Y C -0.446 175.425 175.900 -0.050 0.000 1.076 89 Y CA -0.988 57.116 58.100 0.007 0.000 1.029 89 Y CB 1.277 39.799 38.460 0.104 0.000 1.308 89 Y HN 0.656 nan 8.280 nan 0.000 0.461 90 S N 1.033 116.818 115.700 0.142 0.000 2.536 90 S HA 0.797 5.267 4.470 -0.000 0.000 0.298 90 S C -0.458 174.311 174.600 0.282 0.000 1.083 90 S CA -0.447 57.829 58.200 0.127 0.000 0.995 90 S CB 1.792 65.064 63.200 0.120 0.000 1.058 90 S HN 1.046 nan 8.310 nan 0.000 0.488 91 T N -1.198 113.526 114.554 0.283 0.000 2.807 91 T HA 0.488 4.838 4.350 -0.000 0.000 0.277 91 T C 0.672 175.481 174.700 0.183 0.000 1.006 91 T CA -1.131 61.132 62.100 0.272 0.000 1.006 91 T CB 0.899 70.010 68.868 0.405 0.000 1.274 91 T HN 0.455 nan 8.240 nan 0.000 0.569 92 R N 0.135 120.730 120.500 0.158 0.000 2.397 92 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 92 R C 1.267 177.608 176.300 0.069 0.000 1.102 92 R CA 1.272 57.401 56.100 0.047 0.000 1.040 92 R CB -0.065 30.166 30.300 -0.114 0.000 0.844 92 R HN 0.705 nan 8.270 nan 0.000 0.478 93 E N -2.039 118.224 120.200 0.104 0.000 2.633 93 E HA 0.090 4.440 4.350 -0.000 0.000 0.214 93 E C -0.638 175.807 176.600 -0.258 0.000 0.898 93 E CA 0.030 56.403 56.400 -0.045 0.000 1.422 93 E CB 0.844 30.458 29.700 -0.143 0.000 1.398 93 E HN 0.324 nan 8.360 nan 0.000 0.752 94 H N -0.482 118.731 119.070 0.239 0.000 2.771 94 H HA 0.391 4.947 4.556 -0.000 0.000 0.361 94 H C -1.037 174.291 175.328 0.001 0.000 1.108 94 H CA -0.498 55.632 56.048 0.136 0.000 1.201 94 H CB 2.118 32.020 29.762 0.232 0.000 1.681 94 H HN -0.182 nan 8.280 nan 0.000 0.534 95 T N 1.943 116.467 114.554 -0.050 0.000 2.829 95 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 95 T C -0.670 173.604 174.700 -0.710 0.000 0.999 95 T CA -0.784 61.104 62.100 -0.354 0.000 0.983 95 T CB 1.407 70.143 68.868 -0.220 0.000 0.968 95 T HN 0.695 nan 8.240 nan 0.000 0.446 96 A N 2.811 124.953 122.820 -1.129 0.000 2.402 96 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 96 A C -1.737 175.225 177.584 -1.038 0.000 1.051 96 A CA -0.777 50.453 52.037 -1.344 0.000 0.716 96 A CB 0.771 18.647 19.000 -1.873 0.000 1.223 96 A HN 0.776 nan 8.150 nan 0.000 0.425 97 Y N 1.760 121.786 120.300 -0.456 0.000 2.331 97 Y HA 0.603 5.152 4.550 -0.000 0.000 0.338 97 Y C -0.171 175.638 175.900 -0.152 0.000 0.992 97 Y CA -0.491 57.490 58.100 -0.197 0.000 1.121 97 Y CB 1.183 39.628 38.460 -0.025 0.000 1.184 97 Y HN 0.691 nan 8.280 nan 0.000 0.469 98 Y N 0.601 120.913 120.300 0.021 0.000 2.534 98 Y HA 0.850 5.400 4.550 -0.000 0.000 0.345 98 Y C -1.457 174.493 175.900 0.085 0.000 1.031 98 Y CA -2.324 55.805 58.100 0.049 0.000 1.022 98 Y CB 1.160 39.673 38.460 0.088 0.000 1.292 98 Y HN 0.403 nan 8.280 nan 0.000 0.459 99 I N 2.754 123.450 120.570 0.210 0.000 2.378 99 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 99 I C -0.765 175.478 176.117 0.210 0.000 0.992 99 I CA -1.153 60.222 61.300 0.125 0.000 1.154 99 I CB 1.839 39.872 38.000 0.055 0.000 1.315 99 I HN 0.544 nan 8.210 nan 0.000 0.448 100 K N 5.367 125.891 120.400 0.206 0.000 2.312 100 K HA 0.698 5.018 4.320 -0.000 0.000 0.287 100 K C -0.358 176.314 176.600 0.120 0.000 1.062 100 K CA -0.171 56.214 56.287 0.164 0.000 0.934 100 K CB 1.316 33.896 32.500 0.133 0.000 1.027 100 K HN 0.785 nan 8.250 nan 0.000 0.478 101 A N 2.805 125.679 122.820 0.090 0.000 2.569 101 A HA 0.463 4.783 4.320 -0.000 0.000 0.290 101 A C -1.279 176.335 177.584 0.049 0.000 1.136 101 A CA -0.885 51.192 52.037 0.067 0.000 0.710 101 A CB 0.691 19.723 19.000 0.054 0.000 1.303 101 A HN 0.490 nan 8.150 nan 0.000 0.413 102 L N 0.999 122.246 121.223 0.039 0.000 2.593 102 L HA 0.036 4.376 4.340 -0.000 0.000 0.287 102 L C 1.791 178.679 176.870 0.031 0.000 1.243 102 L CA 1.032 55.889 54.840 0.030 0.000 0.890 102 L CB 0.156 42.230 42.059 0.025 0.000 1.134 102 L HN 0.822 nan 8.230 nan 0.000 0.502 103 S N 2.246 117.963 115.700 0.028 0.000 2.368 103 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 103 S C 1.564 176.180 174.600 0.026 0.000 1.030 103 S CA 1.695 59.912 58.200 0.029 0.000 0.999 103 S CB -0.145 63.070 63.200 0.025 0.000 0.844 103 S HN 0.779 nan 8.310 nan 0.000 0.459 104 K N 0.916 121.329 120.400 0.022 0.000 2.442 104 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 104 K C 0.212 176.824 176.600 0.020 0.000 1.044 104 K CA 1.542 57.841 56.287 0.020 0.000 0.948 104 K CB -0.062 32.448 32.500 0.017 0.000 0.762 104 K HN 0.110 nan 8.250 nan 0.000 0.472 105 D N 0.256 120.668 120.400 0.021 0.000 2.402 105 D HA 0.034 4.674 4.640 -0.000 0.000 0.216 105 D C 1.107 177.419 176.300 0.020 0.000 1.128 105 D CA -0.069 53.941 54.000 0.018 0.000 0.833 105 D CB 0.410 41.219 40.800 0.015 0.000 0.971 105 D HN 0.187 nan 8.370 nan 0.000 0.503 106 L N 1.249 122.489 121.223 0.028 0.000 2.141 106 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 106 L C -1.005 175.882 176.870 0.029 0.000 1.094 106 L CA 1.570 56.431 54.840 0.035 0.000 0.763 106 L CB -0.903 41.181 42.059 0.041 0.000 0.908 106 L HN -0.076 nan 8.230 nan 0.000 0.437 107 P HA -0.292 nan 4.420 nan 0.000 0.206 107 P C 1.312 178.586 177.300 -0.043 0.000 1.142 107 P CA 1.758 64.870 63.100 0.020 0.000 0.946 107 P CB -0.095 31.623 31.700 0.031 0.000 0.777 108 K N -0.539 119.837 120.400 -0.040 0.000 2.283 108 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 108 K C 1.999 178.556 176.600 -0.071 0.000 1.048 108 K CA 1.149 57.393 56.287 -0.072 0.000 0.948 108 K CB -0.987 31.489 32.500 -0.041 0.000 0.742 108 K HN 0.031 nan 8.250 nan 0.000 0.458 109 A N -0.144 122.657 122.820 -0.031 0.000 1.877 109 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 109 A C 2.218 179.803 177.584 0.001 0.000 1.186 109 A CA 1.849 53.885 52.037 -0.002 0.000 0.620 109 A CB -0.726 18.295 19.000 0.034 0.000 0.822 109 A HN 0.104 nan 8.150 nan 0.000 0.443 110 V N -0.122 119.790 119.914 -0.004 0.000 2.270 110 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 110 V C 2.487 178.492 176.094 -0.148 0.000 1.043 110 V CA 2.176 64.501 62.300 0.042 0.000 1.014 110 V CB -0.796 31.101 31.823 0.122 0.000 0.645 110 V HN 0.763 nan 8.190 nan 0.000 0.447 111 E N 0.008 119.942 120.200 -0.444 0.000 2.108 111 E HA -0.286 4.064 4.350 -0.000 0.000 0.203 111 E C 2.185 178.608 176.600 -0.295 0.000 1.022 111 E CA 2.000 58.008 56.400 -0.655 0.000 0.823 111 E CB -0.161 29.221 29.700 -0.529 0.000 0.744 111 E HN 0.545 nan 8.360 nan 0.000 0.456 112 L N 0.065 121.187 121.223 -0.167 0.000 2.005 112 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 112 L C 2.707 179.538 176.870 -0.065 0.000 1.072 112 L CA 0.870 55.652 54.840 -0.097 0.000 0.744 112 L CB -0.438 41.580 42.059 -0.068 0.000 0.895 112 L HN 0.255 nan 8.230 nan 0.000 0.433 113 L N -0.238 120.982 121.223 -0.005 0.000 2.127 113 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 113 L C 2.831 179.737 176.870 0.061 0.000 1.089 113 L CA 1.189 56.083 54.840 0.089 0.000 0.757 113 L CB -0.685 41.508 42.059 0.224 0.000 0.899 113 L HN 0.253 nan 8.230 nan 0.000 0.434 114 A N -0.141 122.581 122.820 -0.163 0.000 1.858 114 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 114 A C 2.043 179.459 177.584 -0.280 0.000 1.190 114 A CA 2.039 53.715 52.037 -0.602 0.000 0.617 114 A CB -0.737 17.707 19.000 -0.926 0.000 0.827 114 A HN 0.403 nan 8.150 nan 0.000 0.443 115 D N -0.228 120.059 120.400 -0.189 0.000 2.149 115 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 115 D C 1.669 177.925 176.300 -0.074 0.000 0.990 115 D CA 1.405 55.340 54.000 -0.108 0.000 0.839 115 D CB -0.236 40.512 40.800 -0.087 0.000 0.948 115 D HN 0.494 nan 8.370 nan 0.000 0.460 116 I N -0.651 119.877 120.570 -0.071 0.000 2.163 116 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 116 I C 2.437 178.500 176.117 -0.089 0.000 1.081 116 I CA 0.577 61.823 61.300 -0.090 0.000 1.353 116 I CB -0.112 37.829 38.000 -0.098 0.000 1.054 116 I HN -0.066 nan 8.210 nan 0.000 0.407 117 V N -0.092 119.809 119.914 -0.022 0.000 3.217 117 V HA -0.161 3.959 4.120 -0.000 0.000 0.264 117 V C 1.850 178.055 176.094 0.185 0.000 1.135 117 V CA 1.542 63.905 62.300 0.105 0.000 1.142 117 V CB -0.088 31.834 31.823 0.166 0.000 0.754 117 V HN 0.467 nan 8.190 nan 0.000 0.484 118 Q N -0.267 119.581 119.800 0.080 0.000 2.525 118 Q HA 0.156 4.496 4.340 -0.000 0.000 0.203 118 Q C 0.964 176.985 176.000 0.035 0.000 0.947 118 Q CA 0.821 56.671 55.803 0.077 0.000 0.881 118 Q CB 0.077 28.833 28.738 0.030 0.000 1.049 118 Q HN 0.580 nan 8.270 nan 0.000 0.600 119 N N 0.315 119.011 118.700 -0.006 0.000 2.623 119 N HA 0.140 4.880 4.740 -0.000 0.000 0.263 119 N C -1.071 174.425 175.510 -0.023 0.000 1.218 119 N CA -0.200 52.839 53.050 -0.018 0.000 0.949 119 N CB 0.341 38.809 38.487 -0.030 0.000 1.270 119 N HN 0.119 nan 8.380 nan 0.000 0.507 120 C N 1.217 120.505 119.300 -0.022 0.000 2.667 120 C HA 0.107 4.567 4.460 -0.000 0.000 0.385 120 C C 1.098 176.070 174.990 -0.030 0.000 1.299 120 C CA -0.317 58.679 59.018 -0.036 0.000 1.554 120 C CB -1.736 25.975 27.740 -0.048 0.000 2.275 120 C HN 0.409 nan 8.230 nan 0.000 0.588 121 S N 5.580 121.264 115.700 -0.026 0.000 2.700 121 S HA 0.270 4.740 4.470 -0.000 0.000 0.321 121 S C 0.252 174.840 174.600 -0.020 0.000 1.161 121 S CA -0.430 57.758 58.200 -0.022 0.000 1.078 121 S CB -0.420 62.770 63.200 -0.018 0.000 1.302 121 S HN 0.715 nan 8.310 nan 0.000 0.540 122 L N 5.152 126.360 121.223 -0.025 0.000 2.533 122 L HA 0.237 4.577 4.340 -0.000 0.000 0.239 122 L C 0.753 177.612 176.870 -0.020 0.000 1.376 122 L CA -0.021 54.804 54.840 -0.025 0.000 1.240 122 L CB -0.206 41.827 42.059 -0.042 0.000 1.487 122 L HN 0.472 nan 8.230 nan 0.000 0.419 123 E N 0.708 120.903 120.200 -0.009 0.000 2.414 123 E HA -0.075 4.275 4.350 -0.000 0.000 0.263 123 E C 0.499 177.097 176.600 -0.002 0.000 1.000 123 E CA 0.052 56.448 56.400 -0.007 0.000 0.914 123 E CB 1.006 30.705 29.700 -0.002 0.000 0.948 123 E HN 0.325 nan 8.360 nan 0.000 0.444 124 D N 1.950 122.345 120.400 -0.008 0.000 2.092 124 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 124 D C 1.826 178.130 176.300 0.007 0.000 0.994 124 D CA 1.889 55.884 54.000 -0.009 0.000 0.828 124 D CB -0.089 40.703 40.800 -0.013 0.000 0.963 124 D HN 0.516 nan 8.370 nan 0.000 0.450 125 S N 0.773 116.478 115.700 0.008 0.000 2.490 125 S HA -0.395 4.075 4.470 -0.000 0.000 0.291 125 S C 1.979 176.596 174.600 0.029 0.000 1.182 125 S CA 2.299 60.508 58.200 0.016 0.000 1.215 125 S CB -0.837 62.370 63.200 0.011 0.000 1.176 125 S HN 0.233 nan 8.310 nan 0.000 0.440 126 Q N 1.111 120.931 119.800 0.033 0.000 2.096 126 Q HA 0.163 4.503 4.340 -0.000 0.000 0.197 126 Q C 2.228 178.286 176.000 0.096 0.000 0.964 126 Q CA 1.330 57.165 55.803 0.053 0.000 0.838 126 Q CB -0.454 28.310 28.738 0.044 0.000 0.906 126 Q HN 0.831 nan 8.270 nan 0.000 0.444 127 I N -0.190 120.437 120.570 0.094 0.000 2.423 127 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 127 I C 1.588 177.841 176.117 0.228 0.000 1.151 127 I CA 1.589 62.991 61.300 0.171 0.000 1.421 127 I CB -0.046 37.937 38.000 -0.028 0.000 1.079 127 I HN 0.078 nan 8.210 nan 0.000 0.431 128 E N 1.262 121.531 120.200 0.115 0.000 2.028 128 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 128 E C 2.159 178.809 176.600 0.083 0.000 0.984 128 E CA 1.308 57.764 56.400 0.095 0.000 0.800 128 E CB -0.238 29.491 29.700 0.049 0.000 0.758 128 E HN 0.492 nan 8.360 nan 0.000 0.448 129 K N 0.258 120.697 120.400 0.064 0.000 2.020 129 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 129 K C 1.993 178.607 176.600 0.023 0.000 1.050 129 K CA 1.622 57.933 56.287 0.040 0.000 0.929 129 K CB -0.071 32.451 32.500 0.038 0.000 0.714 129 K HN -0.056 nan 8.250 nan 0.000 0.443 130 E N 0.294 120.519 120.200 0.042 0.000 2.160 130 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 130 E C 1.813 178.240 176.600 -0.288 0.000 0.991 130 E CA 1.188 57.547 56.400 -0.069 0.000 0.810 130 E CB -0.147 29.561 29.700 0.014 0.000 0.742 130 E HN 0.334 nan 8.360 nan 0.000 0.466 131 R N 0.673 121.102 120.500 -0.118 0.000 2.096 131 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 131 R C 1.097 177.314 176.300 -0.138 0.000 1.127 131 R CA 1.736 57.744 56.100 -0.154 0.000 0.968 131 R CB -0.299 30.108 30.300 0.180 0.000 0.861 131 R HN 0.039 nan 8.270 nan 0.000 0.440 132 D N 0.873 121.230 120.400 -0.071 0.000 2.117 132 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 132 D C 2.154 178.413 176.300 -0.069 0.000 0.982 132 D CA 1.298 55.267 54.000 -0.051 0.000 0.828 132 D CB -0.157 40.632 40.800 -0.018 0.000 0.967 132 D HN 0.141 nan 8.370 nan 0.000 0.464 133 V N 1.453 121.316 119.914 -0.085 0.000 2.295 133 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 133 V C 2.550 178.582 176.094 -0.104 0.000 1.049 133 V CA 1.227 63.494 62.300 -0.055 0.000 1.024 133 V CB -0.409 31.414 31.823 0.000 0.000 0.648 133 V HN 0.155 nan 8.190 nan 0.000 0.447 134 I N -0.580 119.802 120.570 -0.314 0.000 2.394 134 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 134 I C 2.232 178.258 176.117 -0.151 0.000 1.136 134 I CA 1.315 62.396 61.300 -0.365 0.000 1.425 134 I CB -0.266 37.299 38.000 -0.725 0.000 1.079 134 I HN 0.252 nan 8.210 nan 0.000 0.425 135 L N -0.209 120.936 121.223 -0.130 0.000 2.109 135 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 135 L C 2.676 179.527 176.870 -0.031 0.000 1.086 135 L CA 0.901 55.702 54.840 -0.065 0.000 0.760 135 L CB -0.515 41.515 42.059 -0.048 0.000 0.910 135 L HN 0.246 nan 8.230 nan 0.000 0.437 136 Q N 0.227 120.014 119.800 -0.023 0.000 2.084 136 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 136 Q C 2.056 178.066 176.000 0.017 0.000 0.978 136 Q CA 1.454 57.258 55.803 0.001 0.000 0.844 136 Q CB -0.233 28.509 28.738 0.007 0.000 0.898 136 Q HN 0.565 nan 8.270 nan 0.000 0.426 137 E N 0.390 120.610 120.200 0.033 0.000 2.085 137 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 137 E C 2.164 178.783 176.600 0.032 0.000 0.994 137 E CA 0.825 57.266 56.400 0.067 0.000 0.801 137 E CB -0.180 29.616 29.700 0.160 0.000 0.743 137 E HN 0.265 nan 8.360 nan 0.000 0.453 138 L N 0.682 121.907 121.223 0.003 0.000 2.083 138 L HA -0.233 4.106 4.340 -0.000 0.000 0.209 138 L C 2.642 179.507 176.870 -0.008 0.000 1.083 138 L CA 1.208 56.036 54.840 -0.021 0.000 0.752 138 L CB -0.301 41.736 42.059 -0.036 0.000 0.899 138 L HN 0.157 nan 8.230 nan 0.000 0.433 139 Q N -0.186 119.615 119.800 0.002 0.000 2.123 139 Q HA -0.205 4.135 4.340 -0.000 0.000 0.199 139 Q C 2.146 178.156 176.000 0.016 0.000 0.966 139 Q CA 1.658 57.468 55.803 0.011 0.000 0.845 139 Q CB 0.136 28.881 28.738 0.011 0.000 0.907 139 Q HN 0.658 nan 8.270 nan 0.000 0.439 140 E N -0.423 119.788 120.200 0.018 0.000 2.158 140 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 140 E C 1.208 177.818 176.600 0.018 0.000 0.982 140 E CA 0.918 57.330 56.400 0.021 0.000 0.823 140 E CB -0.290 29.426 29.700 0.026 0.000 0.766 140 E HN 0.373 nan 8.360 nan 0.000 0.468 141 N N 1.245 119.952 118.700 0.011 0.000 2.223 141 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 141 N C 1.049 176.552 175.510 -0.012 0.000 1.016 141 N CA 0.972 54.019 53.050 -0.004 0.000 0.863 141 N CB -0.076 38.397 38.487 -0.023 0.000 0.983 141 N HN 0.125 nan 8.380 nan 0.000 0.429 142 D N 0.114 120.513 120.400 -0.002 0.000 2.265 142 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 142 D C 1.675 178.008 176.300 0.054 0.000 0.977 142 D CA 1.094 55.103 54.000 0.015 0.000 0.871 142 D CB -0.265 40.556 40.800 0.034 0.000 0.925 142 D HN 0.386 nan 8.370 nan 0.000 0.485 143 T N -1.928 112.648 114.554 0.036 0.000 3.067 143 T HA -0.017 4.332 4.350 -0.000 0.000 0.257 143 T C 1.209 175.921 174.700 0.019 0.000 1.105 143 T CA 0.001 62.120 62.100 0.032 0.000 1.104 143 T CB 0.129 69.009 68.868 0.020 0.000 0.925 143 T HN -0.042 nan 8.240 nan 0.000 0.498 144 S N 1.698 117.408 115.700 0.016 0.000 2.416 144 S HA 0.284 4.754 4.470 -0.000 0.000 0.302 144 S C 1.328 175.928 174.600 -0.001 0.000 1.120 144 S CA -0.571 57.636 58.200 0.011 0.000 1.067 144 S CB -0.274 62.935 63.200 0.015 0.000 1.057 144 S HN 0.280 nan 8.310 nan 0.000 0.518 145 M N 3.734 123.291 119.600 -0.072 0.000 2.195 145 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 145 M C 2.504 178.714 176.300 -0.151 0.000 1.066 145 M CA 1.361 56.530 55.300 -0.219 0.000 1.089 145 M CB -0.278 31.782 32.600 -0.900 0.000 1.377 145 M HN 0.658 nan 8.290 nan 0.000 0.411 146 R N 0.639 121.175 120.500 0.060 0.000 2.073 146 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 146 R C 1.285 177.677 176.300 0.154 0.000 1.120 146 R CA 1.733 57.989 56.100 0.260 0.000 0.967 146 R CB -0.318 30.138 30.300 0.260 0.000 0.862 146 R HN 0.272 nan 8.270 nan 0.000 0.436 147 D N 0.379 120.808 120.400 0.048 0.000 2.123 147 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 147 D C 2.007 178.279 176.300 -0.046 0.000 0.992 147 D CA 1.130 55.130 54.000 -0.000 0.000 0.833 147 D CB -0.169 40.615 40.800 -0.027 0.000 0.954 147 D HN 0.041 nan 8.370 nan 0.000 0.455 148 V N 0.614 120.447 119.914 -0.135 0.000 2.233 148 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 148 V C 2.638 178.446 176.094 -0.478 0.000 1.050 148 V CA 1.414 63.464 62.300 -0.416 0.000 1.010 148 V CB -0.579 30.891 31.823 -0.590 0.000 0.637 148 V HN 0.075 nan 8.190 nan 0.000 0.444 149 V N -1.121 118.659 119.914 -0.223 0.000 2.427 149 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 149 V C 2.169 178.195 176.094 -0.113 0.000 1.051 149 V CA 1.911 64.122 62.300 -0.148 0.000 1.048 149 V CB -0.907 30.925 31.823 0.015 0.000 0.666 149 V HN 0.425 nan 8.190 nan 0.000 0.456 150 F N 0.808 120.721 119.950 -0.062 0.000 2.234 150 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 150 F C 2.380 178.299 175.800 0.198 0.000 1.087 150 F CA 1.316 59.337 58.000 0.036 0.000 1.340 150 F CB -0.527 38.444 39.000 -0.048 0.000 1.031 150 F HN 0.172 nan 8.300 nan 0.000 0.500 151 N N -0.698 118.113 118.700 0.185 0.000 2.142 151 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 151 N C 1.810 177.470 175.510 0.250 0.000 1.023 151 N CA 1.172 54.306 53.050 0.140 0.000 0.852 151 N CB -0.562 37.921 38.487 -0.007 0.000 0.998 151 N HN 0.182 nan 8.380 nan 0.000 0.424 152 Y N 0.936 121.255 120.300 0.031 0.000 2.181 152 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 152 Y C 2.267 178.168 175.900 0.003 0.000 1.146 152 Y CA 0.204 58.299 58.100 -0.008 0.000 1.164 152 Y CB -1.060 37.366 38.460 -0.057 0.000 0.982 152 Y HN 0.008 nan 8.280 nan 0.000 0.515 153 L N -0.515 120.802 121.223 0.156 0.000 2.046 153 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 153 L C 2.148 179.022 176.870 0.007 0.000 1.077 153 L CA 1.841 56.694 54.840 0.022 0.000 0.747 153 L CB -0.682 41.322 42.059 -0.092 0.000 0.896 153 L HN 0.144 nan 8.230 nan 0.000 0.432 154 H N -0.586 118.569 119.070 0.142 0.000 2.353 154 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 154 H C 2.206 177.641 175.328 0.178 0.000 1.090 154 H CA 1.699 57.893 56.048 0.243 0.000 1.327 154 H CB -0.258 29.655 29.762 0.252 0.000 1.383 154 H HN 0.525 nan 8.280 nan 0.000 0.508 155 A N -0.825 122.136 122.820 0.236 0.000 2.015 155 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 155 A C 2.361 179.962 177.584 0.030 0.000 1.163 155 A CA 2.020 54.134 52.037 0.127 0.000 0.646 155 A CB -0.563 18.500 19.000 0.106 0.000 0.806 155 A HN 0.466 nan 8.150 nan 0.000 0.448 156 T N -1.789 112.749 114.554 -0.027 0.000 3.033 156 T HA 0.305 4.655 4.350 -0.000 0.000 0.248 156 T C 1.986 176.539 174.700 -0.246 0.000 1.040 156 T CA 1.252 63.278 62.100 -0.124 0.000 1.133 156 T CB -0.305 68.488 68.868 -0.126 0.000 0.895 156 T HN 0.433 nan 8.240 nan 0.000 0.465 157 A N 0.132 122.736 122.820 -0.360 0.000 1.930 157 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 157 A C 1.576 178.757 177.584 -0.671 0.000 1.175 157 A CA 1.191 52.748 52.037 -0.801 0.000 0.627 157 A CB -0.619 17.825 19.000 -0.927 0.000 0.815 157 A HN 0.566 nan 8.150 nan 0.000 0.443 158 F N -0.930 118.959 119.950 -0.101 0.000 2.704 158 F HA 0.260 4.787 4.527 -0.000 0.000 0.304 158 F C 0.805 176.583 175.800 -0.037 0.000 1.094 158 F CA -0.363 57.624 58.000 -0.023 0.000 1.275 158 F CB -0.293 38.727 39.000 0.034 0.000 1.073 158 F HN 0.201 nan 8.300 nan 0.000 0.586 159 Q N 1.066 120.910 119.800 0.074 0.000 2.536 159 Q HA -0.182 4.158 4.340 -0.000 0.000 0.188 159 Q C 1.232 177.246 176.000 0.023 0.000 1.314 159 Q CA 1.034 56.837 55.803 0.001 0.000 0.725 159 Q CB -0.758 27.932 28.738 -0.081 0.000 0.843 159 Q HN 0.809 nan 8.270 nan 0.000 0.315 160 G N 1.263 110.079 108.800 0.027 0.000 2.339 160 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.209 160 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.209 160 G C 0.121 175.039 174.900 0.030 0.000 1.015 160 G CA 0.198 45.312 45.100 0.024 0.000 0.635 160 G HN 0.952 nan 8.290 nan 0.000 0.499 161 T N -1.033 113.552 114.554 0.051 0.000 2.936 161 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 161 T C -1.319 173.370 174.700 -0.018 0.000 1.003 161 T CA -0.897 61.215 62.100 0.021 0.000 1.005 161 T CB 2.554 71.446 68.868 0.041 0.000 1.097 161 T HN -0.059 nan 8.240 nan 0.000 0.532 162 P HA 0.027 nan 4.420 nan 0.000 0.222 162 P C 1.449 178.668 177.300 -0.136 0.000 1.147 162 P CA 0.113 63.162 63.100 -0.085 0.000 0.790 162 P CB -0.005 31.633 31.700 -0.104 0.000 0.780 163 L N -0.243 120.843 121.223 -0.229 0.000 2.201 163 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 163 L C 2.204 179.011 176.870 -0.106 0.000 1.105 163 L CA 1.294 55.903 54.840 -0.384 0.000 0.775 163 L CB -1.817 39.692 42.059 -0.917 0.000 0.913 163 L HN -0.085 nan 8.230 nan 0.000 0.440 164 A N -1.309 121.548 122.820 0.061 0.000 2.125 164 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 164 A C 1.239 178.874 177.584 0.085 0.000 1.156 164 A CA 0.485 52.620 52.037 0.163 0.000 0.671 164 A CB -0.511 18.568 19.000 0.132 0.000 0.794 164 A HN 0.542 nan 8.150 nan 0.000 0.459 165 Q N 0.988 120.793 119.800 0.008 0.000 2.373 165 Q HA 0.350 4.690 4.340 -0.000 0.000 0.255 165 Q C 0.464 176.436 176.000 -0.046 0.000 0.980 165 Q CA 0.044 55.836 55.803 -0.018 0.000 0.882 165 Q CB 0.729 29.446 28.738 -0.034 0.000 1.249 165 Q HN 0.561 nan 8.270 nan 0.000 0.438 166 S N 0.246 115.916 115.700 -0.049 0.000 2.593 166 S HA 0.097 4.567 4.470 -0.000 0.000 0.269 166 S C 0.958 175.491 174.600 -0.113 0.000 1.334 166 S CA -0.814 57.331 58.200 -0.091 0.000 1.015 166 S CB 0.879 64.026 63.200 -0.088 0.000 0.912 166 S HN 0.450 nan 8.310 nan 0.000 0.541 167 V N 1.621 121.445 119.914 -0.149 0.000 2.719 167 V HA -0.024 4.095 4.120 -0.000 0.000 0.252 167 V C 2.110 178.067 176.094 -0.229 0.000 1.065 167 V CA 1.637 63.857 62.300 -0.134 0.000 1.086 167 V CB -1.171 30.596 31.823 -0.092 0.000 0.700 167 V HN 0.864 nan 8.190 nan 0.000 0.467 168 E N 0.355 120.318 120.200 -0.395 0.000 2.318 168 E HA 0.357 4.707 4.350 -0.000 0.000 0.193 168 E C 1.233 177.719 176.600 -0.190 0.000 0.998 168 E CA 0.677 56.764 56.400 -0.522 0.000 0.859 168 E CB -0.026 29.248 29.700 -0.710 0.000 0.812 168 E HN 0.578 nan 8.360 nan 0.000 0.492 169 G N 1.429 110.152 108.800 -0.129 0.000 2.782 169 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.228 169 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.228 169 G C -2.524 172.344 174.900 -0.052 0.000 1.372 169 G CA -0.523 44.540 45.100 -0.062 0.000 0.862 169 G HN 0.079 nan 8.290 nan 0.000 0.547 170 P HA 0.423 nan 4.420 nan 0.000 0.278 170 P C 1.048 178.341 177.300 -0.012 0.000 1.266 170 P CA 0.221 63.310 63.100 -0.019 0.000 0.807 170 P CB 1.124 32.818 31.700 -0.010 0.000 1.094 171 S N 0.199 115.892 115.700 -0.011 0.000 2.365 171 S HA -0.232 4.237 4.470 -0.000 0.000 0.225 171 S C 1.735 176.339 174.600 0.007 0.000 1.039 171 S CA 1.951 60.148 58.200 -0.006 0.000 1.033 171 S CB -0.696 62.502 63.200 -0.005 0.000 0.887 171 S HN 0.668 nan 8.310 nan 0.000 0.447 172 E N 1.890 122.095 120.200 0.008 0.000 2.106 172 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 172 E C 1.712 178.327 176.600 0.025 0.000 0.984 172 E CA 1.367 57.775 56.400 0.013 0.000 0.806 172 E CB -0.519 29.185 29.700 0.006 0.000 0.750 172 E HN 0.600 nan 8.360 nan 0.000 0.458 173 N N -0.590 118.126 118.700 0.027 0.000 2.069 173 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 173 N C 1.788 177.351 175.510 0.088 0.000 1.031 173 N CA 1.474 54.548 53.050 0.040 0.000 0.852 173 N CB -0.021 38.486 38.487 0.033 0.000 1.018 173 N HN 0.035 nan 8.380 nan 0.000 0.423 174 V N 2.395 122.376 119.914 0.111 0.000 2.324 174 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 174 V C 2.239 178.465 176.094 0.220 0.000 1.060 174 V CA 1.828 64.247 62.300 0.199 0.000 1.042 174 V CB -0.570 31.279 31.823 0.043 0.000 0.650 174 V HN 0.456 nan 8.190 nan 0.000 0.450 175 R N 1.597 122.161 120.500 0.106 0.000 2.153 175 R HA -0.094 4.246 4.340 -0.000 0.000 0.218 175 R C 2.093 178.432 176.300 0.064 0.000 1.072 175 R CA 1.333 57.483 56.100 0.082 0.000 0.990 175 R CB -0.386 29.939 30.300 0.043 0.000 0.889 175 R HN 0.646 nan 8.270 nan 0.000 0.452 176 K N 0.707 121.136 120.400 0.047 0.000 2.276 176 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 176 K C 0.586 177.176 176.600 -0.017 0.000 1.052 176 K CA -0.129 56.166 56.287 0.013 0.000 0.984 176 K CB -0.032 32.472 32.500 0.007 0.000 0.836 176 K HN -0.060 nan 8.250 nan 0.000 0.490 177 L N 3.792 125.001 121.223 -0.024 0.000 2.737 177 L HA -0.082 4.258 4.340 -0.000 0.000 0.279 177 L C 0.042 176.783 176.870 -0.216 0.000 1.200 177 L CA 0.163 54.932 54.840 -0.119 0.000 0.952 177 L CB 0.132 42.102 42.059 -0.147 0.000 1.240 177 L HN 0.486 nan 8.230 nan 0.000 0.486 178 S N 3.545 119.141 115.700 -0.175 0.000 2.730 178 S HA 0.388 4.858 4.470 -0.000 0.000 0.284 178 S C 1.004 175.483 174.600 -0.201 0.000 1.153 178 S CA -0.743 57.357 58.200 -0.167 0.000 0.995 178 S CB 1.498 64.641 63.200 -0.094 0.000 1.058 178 S HN 0.681 nan 8.310 nan 0.000 0.552 179 R N 0.283 120.687 120.500 -0.160 0.000 2.105 179 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 179 R C 2.263 178.505 176.300 -0.098 0.000 1.135 179 R CA 1.647 57.665 56.100 -0.137 0.000 0.967 179 R CB -1.151 29.093 30.300 -0.095 0.000 0.861 179 R HN 0.821 nan 8.270 nan 0.000 0.442 180 A N 1.399 124.175 122.820 -0.074 0.000 1.851 180 A HA -0.241 4.078 4.320 -0.000 0.000 0.216 180 A C 1.776 179.336 177.584 -0.040 0.000 1.195 180 A CA 1.995 54.004 52.037 -0.047 0.000 0.622 180 A CB -0.855 18.123 19.000 -0.036 0.000 0.831 180 A HN 0.467 nan 8.150 nan 0.000 0.444 181 D N -0.188 120.179 120.400 -0.055 0.000 2.170 181 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 181 D C 1.956 178.240 176.300 -0.025 0.000 1.004 181 D CA 1.619 55.594 54.000 -0.041 0.000 0.860 181 D CB -0.272 40.481 40.800 -0.078 0.000 0.931 181 D HN 0.482 nan 8.370 nan 0.000 0.448 182 L N 0.602 121.774 121.223 -0.086 0.000 2.023 182 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 182 L C 2.726 179.593 176.870 -0.005 0.000 1.073 182 L CA 1.358 56.148 54.840 -0.084 0.000 0.745 182 L CB -0.706 41.242 42.059 -0.185 0.000 0.900 182 L HN 0.039 nan 8.230 nan 0.000 0.435 183 T N -1.471 113.068 114.554 -0.025 0.000 2.720 183 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 183 T C 1.615 176.324 174.700 0.015 0.000 1.037 183 T CA 1.466 63.560 62.100 -0.010 0.000 1.144 183 T CB -0.317 68.540 68.868 -0.018 0.000 0.864 183 T HN 0.258 nan 8.240 nan 0.000 0.444 184 E N 1.044 121.258 120.200 0.025 0.000 2.049 184 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 184 E C 1.929 178.566 176.600 0.063 0.000 1.007 184 E CA 1.475 57.895 56.400 0.034 0.000 0.809 184 E CB -0.768 28.953 29.700 0.035 0.000 0.749 184 E HN 0.658 nan 8.360 nan 0.000 0.450 185 Y N 0.363 120.667 120.300 0.006 0.000 2.181 185 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 185 Y C 2.093 178.018 175.900 0.043 0.000 1.146 185 Y CA 1.794 59.961 58.100 0.110 0.000 1.164 185 Y CB -0.215 38.283 38.460 0.063 0.000 0.982 185 Y HN 0.129 nan 8.280 nan 0.000 0.515 186 L N -0.236 121.022 121.223 0.057 0.000 2.046 186 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 186 L C 2.576 179.377 176.870 -0.115 0.000 1.077 186 L CA 2.332 57.075 54.840 -0.161 0.000 0.747 186 L CB -1.027 40.955 42.059 -0.129 0.000 0.896 186 L HN 0.498 nan 8.230 nan 0.000 0.432 187 S N -1.628 114.043 115.700 -0.048 0.000 2.446 187 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 187 S C 2.024 176.528 174.600 -0.160 0.000 1.016 187 S CA -0.009 58.197 58.200 0.009 0.000 0.943 187 S CB -0.131 63.125 63.200 0.094 0.000 0.786 187 S HN 0.295 nan 8.310 nan 0.000 0.508 188 R N 0.852 121.180 120.500 -0.288 0.000 2.066 188 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 188 R C 1.799 177.711 176.300 -0.647 0.000 1.131 188 R CA 1.640 57.407 56.100 -0.555 0.000 0.955 188 R CB -0.516 29.302 30.300 -0.804 0.000 0.851 188 R HN 0.624 nan 8.270 nan 0.000 0.432 189 H N -2.523 116.383 119.070 -0.272 0.000 2.729 189 H HA 0.091 4.647 4.556 -0.000 0.000 0.263 189 H C 0.107 175.454 175.328 0.031 0.000 0.961 189 H CA 0.157 56.052 56.048 -0.256 0.000 1.217 189 H CB 0.434 29.849 29.762 -0.579 0.000 1.447 189 H HN 0.041 nan 8.280 nan 0.000 0.496 190 Y N 2.619 122.864 120.300 -0.093 0.000 2.832 190 Y HA 0.229 4.779 4.550 -0.000 0.000 0.372 190 Y C 0.371 176.271 175.900 -0.001 0.000 1.238 190 Y CA -0.689 57.407 58.100 -0.007 0.000 1.713 190 Y CB -0.284 38.214 38.460 0.063 0.000 1.809 190 Y HN -0.153 nan 8.280 nan 0.000 0.472 191 K N -0.415 120.017 120.400 0.053 0.000 2.207 191 K HA 0.586 4.906 4.320 -0.000 0.000 0.255 191 K C 0.839 177.447 176.600 0.014 0.000 0.941 191 K CA -0.251 56.035 56.287 -0.002 0.000 0.825 191 K CB 2.304 34.706 32.500 -0.163 0.000 1.119 191 K HN 0.255 nan 8.250 nan 0.000 0.430 192 A N 3.870 126.722 122.820 0.053 0.000 1.917 192 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 192 A C -0.745 176.845 177.584 0.010 0.000 1.182 192 A CA 1.587 53.651 52.037 0.046 0.000 0.633 192 A CB -1.275 17.772 19.000 0.079 0.000 0.819 192 A HN 0.535 nan 8.150 nan 0.000 0.448 193 P HA -0.119 nan 4.420 nan 0.000 0.221 193 P C 0.867 178.160 177.300 -0.011 0.000 1.145 193 P CA 1.104 64.202 63.100 -0.003 0.000 0.795 193 P CB -0.043 31.654 31.700 -0.005 0.000 0.775 194 R N -0.778 119.706 120.500 -0.025 0.000 2.586 194 R HA 0.331 4.671 4.340 -0.000 0.000 0.306 194 R C 0.375 176.646 176.300 -0.048 0.000 1.079 194 R CA 0.038 56.114 56.100 -0.040 0.000 1.083 194 R CB -0.283 29.975 30.300 -0.071 0.000 1.306 194 R HN 0.305 nan 8.270 nan 0.000 0.567 195 M N -2.415 117.165 119.600 -0.035 0.000 2.413 195 M HA 0.440 4.920 4.480 -0.000 0.000 0.287 195 M C -1.297 174.985 176.300 -0.030 0.000 1.186 195 M CA -1.155 54.123 55.300 -0.037 0.000 0.927 195 M CB 2.356 34.909 32.600 -0.079 0.000 1.715 195 M HN -0.334 nan 8.290 nan 0.000 0.478 196 V N 2.930 122.851 119.914 0.011 0.000 2.409 196 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 196 V C -0.608 175.502 176.094 0.025 0.000 1.020 196 V CA -0.673 61.629 62.300 0.004 0.000 0.848 196 V CB 1.699 33.534 31.823 0.019 0.000 0.990 196 V HN 0.827 nan 8.190 nan 0.000 0.430 197 L N 5.194 126.358 121.223 -0.099 0.000 2.369 197 L HA 0.655 4.994 4.340 -0.000 0.000 0.279 197 L C 0.452 177.323 176.870 0.001 0.000 1.108 197 L CA 0.639 55.425 54.840 -0.091 0.000 0.852 197 L CB 0.410 42.291 42.059 -0.297 0.000 1.169 197 L HN 0.830 nan 8.230 nan 0.000 0.452 198 A N 4.609 127.495 122.820 0.111 0.000 2.350 198 A HA 0.968 5.288 4.320 -0.000 0.000 0.324 198 A C -0.860 176.773 177.584 0.083 0.000 1.118 198 A CA -0.013 52.038 52.037 0.023 0.000 0.783 198 A CB 1.457 20.341 19.000 -0.193 0.000 1.236 198 A HN 1.001 nan 8.150 nan 0.000 0.457 199 A N 0.550 123.383 122.820 0.023 0.000 2.549 199 A HA 0.910 5.230 4.320 -0.000 0.000 0.297 199 A C -0.601 176.993 177.584 0.016 0.000 1.061 199 A CA 0.071 52.137 52.037 0.048 0.000 0.690 199 A CB 1.456 20.486 19.000 0.050 0.000 1.287 199 A HN 2.515 nan 8.150 nan 0.000 0.402 200 A N 0.634 123.469 122.820 0.025 0.000 2.408 200 A HA 0.949 5.269 4.320 -0.000 0.000 0.295 200 A C 0.272 177.870 177.584 0.022 0.000 1.040 200 A CA 0.423 52.466 52.037 0.010 0.000 0.707 200 A CB 0.970 19.960 19.000 -0.017 0.000 1.235 200 A HN 2.795 nan 8.150 nan 0.000 0.418 201 G N 0.809 109.621 108.800 0.020 0.000 2.272 201 G HA2 0.444 4.403 3.960 -0.000 0.000 0.068 201 G HA3 0.444 4.403 3.960 -0.000 0.000 0.068 201 G C 0.402 175.315 174.900 0.021 0.000 1.073 201 G CA 0.237 45.349 45.100 0.019 0.000 1.154 201 G HN 1.734 nan 8.290 nan 0.000 0.429 202 G N 1.607 110.421 108.800 0.023 0.000 3.714 202 G HA2 0.643 4.603 3.960 -0.000 0.000 0.276 202 G HA3 0.643 4.603 3.960 -0.000 0.000 0.276 202 G C -0.007 174.909 174.900 0.026 0.000 1.058 202 G CA 0.571 45.684 45.100 0.022 0.000 1.700 202 G HN 1.443 nan 8.290 nan 0.000 0.605 203 L N -2.348 118.893 121.223 0.030 0.000 2.466 203 L HA 0.691 5.031 4.340 -0.000 0.000 0.258 203 L C -0.956 175.938 176.870 0.041 0.000 0.973 203 L CA -1.449 53.410 54.840 0.033 0.000 0.826 203 L CB 1.315 43.394 42.059 0.033 0.000 1.372 203 L HN -0.006 nan 8.230 nan 0.000 0.409 204 E N 0.235 120.461 120.200 0.043 0.000 2.373 204 E HA 0.115 4.465 4.350 -0.000 0.000 0.267 204 E C 0.814 177.460 176.600 0.077 0.000 1.032 204 E CA 0.267 56.704 56.400 0.061 0.000 0.889 204 E CB 0.992 30.722 29.700 0.051 0.000 0.984 204 E HN 0.713 nan 8.360 nan 0.000 0.425 205 H N 3.420 122.497 119.070 0.011 0.000 2.390 205 H HA -0.149 4.406 4.556 -0.000 0.000 0.298 205 H C 1.656 176.994 175.328 0.017 0.000 1.106 205 H CA 2.043 58.098 56.048 0.011 0.000 1.297 205 H CB 0.344 30.108 29.762 0.003 0.000 1.375 205 H HN 0.416 nan 8.280 nan 0.000 0.509 206 R N -0.077 120.480 120.500 0.094 0.000 2.103 206 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 206 R C 2.560 178.856 176.300 -0.007 0.000 1.142 206 R CA 2.250 58.378 56.100 0.047 0.000 0.960 206 R CB -0.109 30.227 30.300 0.060 0.000 0.858 206 R HN 0.633 nan 8.270 nan 0.000 0.439 207 Q N 0.104 119.903 119.800 -0.002 0.000 2.084 207 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 207 Q C 2.110 178.100 176.000 -0.016 0.000 0.978 207 Q CA 1.047 56.852 55.803 0.004 0.000 0.844 207 Q CB -0.253 28.497 28.738 0.019 0.000 0.898 207 Q HN 0.306 nan 8.270 nan 0.000 0.426 208 L N 0.524 121.702 121.223 -0.075 0.000 2.083 208 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 208 L C 2.208 179.005 176.870 -0.123 0.000 1.083 208 L CA 1.240 56.016 54.840 -0.107 0.000 0.752 208 L CB -0.217 41.728 42.059 -0.190 0.000 0.899 208 L HN 0.376 nan 8.230 nan 0.000 0.433 209 L N -0.593 120.516 121.223 -0.190 0.000 2.005 209 L HA -0.259 4.081 4.340 -0.000 0.000 0.207 209 L C 2.181 179.045 176.870 -0.009 0.000 1.072 209 L CA 1.404 56.181 54.840 -0.106 0.000 0.744 209 L CB -0.417 41.587 42.059 -0.091 0.000 0.895 209 L HN 0.235 nan 8.230 nan 0.000 0.433 210 D N -0.039 120.362 120.400 0.003 0.000 2.149 210 D HA -0.233 4.406 4.640 -0.000 0.000 0.194 210 D C 2.205 178.543 176.300 0.064 0.000 1.001 210 D CA 1.444 55.461 54.000 0.028 0.000 0.849 210 D CB -0.179 40.638 40.800 0.027 0.000 0.939 210 D HN 0.227 nan 8.370 nan 0.000 0.449 211 L N -0.132 121.154 121.223 0.105 0.000 2.179 211 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 211 L C 2.381 179.443 176.870 0.320 0.000 1.096 211 L CA 0.767 55.747 54.840 0.232 0.000 0.779 211 L CB -0.239 41.950 42.059 0.216 0.000 0.922 211 L HN -0.028 nan 8.230 nan 0.000 0.443 212 A N -0.699 122.249 122.820 0.214 0.000 1.858 212 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 212 A C 2.273 180.024 177.584 0.278 0.000 1.190 212 A CA 1.364 53.555 52.037 0.256 0.000 0.617 212 A CB -0.464 18.555 19.000 0.032 0.000 0.827 212 A HN 0.315 nan 8.150 nan 0.000 0.443 213 Q N -0.370 119.512 119.800 0.137 0.000 2.124 213 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 213 Q C 2.068 178.096 176.000 0.045 0.000 0.977 213 Q CA 1.923 57.778 55.803 0.087 0.000 0.850 213 Q CB -0.282 28.480 28.738 0.041 0.000 0.901 213 Q HN 0.778 nan 8.270 nan 0.000 0.429 214 K N -0.853 119.545 120.400 -0.003 0.000 2.025 214 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 214 K C 1.479 177.887 176.600 -0.321 0.000 1.049 214 K CA 1.185 57.337 56.287 -0.226 0.000 0.933 214 K CB 0.121 32.384 32.500 -0.396 0.000 0.714 214 K HN 0.316 nan 8.250 nan 0.000 0.438 215 H N -2.334 116.742 119.070 0.010 0.000 2.874 215 H HA 0.092 4.647 4.556 -0.000 0.000 0.264 215 H C 0.323 175.407 175.328 -0.406 0.000 1.007 215 H CA 0.183 56.124 56.048 -0.178 0.000 1.207 215 H CB 0.606 30.229 29.762 -0.231 0.000 1.487 215 H HN 0.116 nan 8.280 nan 0.000 0.505 216 F N 1.073 121.090 119.950 0.112 0.000 2.647 216 F HA 0.186 4.713 4.527 -0.000 0.000 0.300 216 F C 1.175 177.002 175.800 0.045 0.000 1.106 216 F CA -0.263 57.781 58.000 0.075 0.000 1.313 216 F CB 0.560 39.603 39.000 0.071 0.000 1.007 216 F HN -0.165 nan 8.300 nan 0.000 0.536 217 S N 1.202 116.969 115.700 0.112 0.000 2.629 217 S HA 0.325 4.795 4.470 -0.000 0.000 0.302 217 S C 1.010 175.641 174.600 0.052 0.000 1.244 217 S CA 0.676 58.911 58.200 0.060 0.000 1.098 217 S CB -0.429 62.772 63.200 0.000 0.000 0.858 217 S HN 0.865 nan 8.310 nan 0.000 0.502 218 G N 4.922 113.760 108.800 0.063 0.000 2.392 218 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.290 218 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.290 218 G C 0.254 175.194 174.900 0.067 0.000 1.032 218 G CA 0.311 45.441 45.100 0.050 0.000 1.269 218 G HN 0.729 nan 8.290 nan 0.000 0.511 219 L N 0.504 121.802 121.223 0.125 0.000 2.194 219 L HA 0.293 4.633 4.340 -0.000 0.000 0.197 219 L C 2.323 179.351 176.870 0.263 0.000 1.106 219 L CA 1.301 56.247 54.840 0.176 0.000 0.785 219 L CB 0.081 42.272 42.059 0.219 0.000 0.960 219 L HN 0.573 nan 8.230 nan 0.000 0.465 220 S N -0.214 115.634 115.700 0.247 0.000 2.677 220 S HA 0.125 4.595 4.470 -0.000 0.000 0.246 220 S C 1.325 176.035 174.600 0.184 0.000 1.005 220 S CA 0.189 58.560 58.200 0.285 0.000 1.062 220 S CB -0.070 63.222 63.200 0.155 0.000 0.778 220 S HN 0.515 nan 8.310 nan 0.000 0.461 221 G N 1.151 110.027 108.800 0.127 0.000 2.434 221 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.214 221 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.214 221 G C 0.382 175.318 174.900 0.060 0.000 1.202 221 G CA 0.762 45.905 45.100 0.072 0.000 0.788 221 G HN 0.562 nan 8.290 nan 0.000 0.539 222 T N -0.021 114.556 114.554 0.039 0.000 2.963 222 T HA 0.600 4.950 4.350 -0.000 0.000 0.343 222 T C -1.318 173.432 174.700 0.083 0.000 1.146 222 T CA -0.447 61.680 62.100 0.044 0.000 1.016 222 T CB 1.407 70.277 68.868 0.003 0.000 1.046 222 T HN 0.214 nan 8.240 nan 0.000 0.496 223 Y N 2.187 122.490 120.300 0.005 0.000 2.568 223 Y HA 0.223 4.773 4.550 -0.000 0.000 0.225 223 Y C 0.769 176.667 175.900 -0.003 0.000 2.107 223 Y CA -0.186 57.914 58.100 0.001 0.000 0.962 223 Y CB -0.093 38.370 38.460 0.006 0.000 2.932 223 Y HN 0.656 nan 8.280 nan 0.000 0.330 224 D N -0.259 120.170 120.400 0.048 0.000 4.192 224 D HA -0.376 4.264 4.640 -0.000 0.000 0.230 224 D C 1.333 177.609 176.300 -0.041 0.000 1.345 224 D CA 2.124 56.088 54.000 -0.059 0.000 2.318 224 D CB -1.337 39.459 40.800 -0.007 0.000 1.238 224 D HN 0.544 nan 8.370 nan 0.000 0.417 225 E N 1.087 121.296 120.200 0.016 0.000 2.147 225 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 225 E C -0.008 176.590 176.600 -0.003 0.000 1.005 225 E CA 1.535 57.942 56.400 0.012 0.000 0.810 225 E CB 0.037 29.755 29.700 0.030 0.000 0.736 225 E HN 0.488 nan 8.360 nan 0.000 0.460 226 D N -1.441 118.953 120.400 -0.009 0.000 2.217 226 D HA 0.255 4.895 4.640 -0.000 0.000 0.243 226 D C -0.671 175.604 176.300 -0.041 0.000 1.054 226 D CA 0.462 54.453 54.000 -0.014 0.000 0.838 226 D CB 1.457 42.259 40.800 0.002 0.000 1.162 226 D HN 0.219 nan 8.370 nan 0.000 0.472 227 A N 2.567 125.368 122.820 -0.031 0.000 2.640 227 A HA -0.177 4.143 4.320 -0.000 0.000 0.300 227 A C 0.039 177.584 177.584 -0.065 0.000 1.499 227 A CA 0.480 52.495 52.037 -0.037 0.000 0.759 227 A CB -1.904 17.078 19.000 -0.030 0.000 1.048 227 A HN 0.299 nan 8.150 nan 0.000 0.450 228 V N 1.876 121.752 119.914 -0.064 0.000 2.408 228 V HA 0.495 4.615 4.120 -0.000 0.000 0.267 228 V C -1.197 174.893 176.094 -0.008 0.000 1.047 228 V CA -0.485 61.780 62.300 -0.058 0.000 0.937 228 V CB 0.668 32.450 31.823 -0.067 0.000 0.999 228 V HN 0.670 nan 8.190 nan 0.000 0.472 229 P HA 0.554 nan 4.420 nan 0.000 0.296 229 P C -0.398 176.954 177.300 0.088 0.000 1.310 229 P CA -0.571 62.558 63.100 0.048 0.000 0.900 229 P CB 1.156 32.885 31.700 0.047 0.000 1.111 230 T N 1.215 115.810 114.554 0.069 0.000 2.898 230 T HA 0.234 4.584 4.350 -0.000 0.000 0.301 230 T C 0.696 175.419 174.700 0.039 0.000 1.049 230 T CA -0.539 61.605 62.100 0.074 0.000 1.095 230 T CB 0.180 69.079 68.868 0.053 0.000 0.976 230 T HN 0.221 nan 8.240 nan 0.000 0.539 231 L N 2.715 123.934 121.223 -0.007 0.000 2.490 231 L HA 0.124 4.464 4.340 -0.000 0.000 0.274 231 L C 1.258 178.095 176.870 -0.055 0.000 1.201 231 L CA -0.435 54.338 54.840 -0.113 0.000 0.869 231 L CB 0.280 42.199 42.059 -0.233 0.000 1.123 231 L HN 0.864 nan 8.230 nan 0.000 0.484 232 S N 3.499 119.163 115.700 -0.061 0.000 2.572 232 S HA 0.350 4.820 4.470 -0.000 0.000 0.279 232 S C -2.269 172.311 174.600 -0.034 0.000 1.341 232 S CA -1.338 56.843 58.200 -0.032 0.000 1.043 232 S CB 0.570 63.755 63.200 -0.025 0.000 0.887 232 S HN 0.358 nan 8.310 nan 0.000 0.516 233 P HA 0.299 nan 4.420 nan 0.000 0.271 233 P C -1.006 176.308 177.300 0.024 0.000 1.218 233 P CA -0.572 62.541 63.100 0.022 0.000 0.780 233 P CB 0.259 31.987 31.700 0.047 0.000 0.901 234 C N 3.677 123.001 119.300 0.040 0.000 2.264 234 C HA 0.339 4.799 4.460 -0.000 0.000 0.324 234 C C 0.721 175.845 174.990 0.224 0.000 1.267 234 C CA -0.686 58.375 59.018 0.072 0.000 1.618 234 C CB -0.115 27.571 27.740 -0.090 0.000 2.278 234 C HN 0.532 nan 8.230 nan 0.000 0.499 235 R N 2.471 123.093 120.500 0.203 0.000 2.458 235 R HA 0.076 4.416 4.340 -0.000 0.000 0.303 235 R C -0.688 175.817 176.300 0.341 0.000 1.013 235 R CA 0.116 56.351 56.100 0.225 0.000 1.026 235 R CB 0.153 30.532 30.300 0.132 0.000 0.948 235 R HN 0.729 nan 8.270 nan 0.000 0.417 236 F N 3.810 123.845 119.950 0.142 0.000 2.427 236 F HA 0.109 4.636 4.527 -0.000 0.000 0.352 236 F C 0.981 176.764 175.800 -0.028 0.000 1.100 236 F CA 0.314 58.312 58.000 -0.003 0.000 1.191 236 F CB 1.232 40.205 39.000 -0.045 0.000 1.128 236 F HN 0.531 nan 8.300 nan 0.000 0.533 237 T N 3.681 117.975 114.554 -0.434 0.000 2.896 237 T HA 0.300 4.650 4.350 -0.000 0.000 0.238 237 T C 0.515 174.955 174.700 -0.434 0.000 1.045 237 T CA 0.746 62.636 62.100 -0.350 0.000 1.248 237 T CB -0.950 67.754 68.868 -0.273 0.000 0.955 237 T HN 1.085 nan 8.240 nan 0.000 0.416 238 G N 1.605 109.987 108.800 -0.696 0.000 3.445 238 G HA2 0.217 4.177 3.960 -0.000 0.000 0.680 238 G HA3 0.217 4.177 3.960 -0.000 0.000 0.680 238 G C -0.164 174.596 174.900 -0.233 0.000 0.972 238 G CA -0.241 44.682 45.100 -0.296 0.000 0.798 238 G HN 1.434 nan 8.290 nan 0.000 0.461 239 S N 0.525 116.046 115.700 -0.297 0.000 2.719 239 S HA 0.603 5.073 4.470 -0.000 0.000 0.272 239 S C -1.229 173.238 174.600 -0.222 0.000 0.964 239 S CA -0.140 57.818 58.200 -0.404 0.000 0.944 239 S CB 1.518 64.541 63.200 -0.296 0.000 1.199 239 S HN 1.847 nan 8.310 nan 0.000 0.461 240 Q N 0.056 119.745 119.800 -0.185 0.000 2.315 240 Q HA 0.746 5.086 4.340 -0.000 0.000 0.273 240 Q C -2.014 173.958 176.000 -0.046 0.000 1.053 240 Q CA -0.814 54.987 55.803 -0.003 0.000 0.817 240 Q CB 2.126 30.939 28.738 0.124 0.000 1.326 240 Q HN 0.841 nan 8.270 nan 0.000 0.423 241 I N 2.937 123.495 120.570 -0.020 0.000 2.439 241 I HA 0.482 4.652 4.170 -0.000 0.000 0.285 241 I C -1.596 174.523 176.117 0.002 0.000 1.021 241 I CA -0.489 60.771 61.300 -0.067 0.000 1.091 241 I CB 0.888 38.789 38.000 -0.165 0.000 1.242 241 I HN 0.688 nan 8.210 nan 0.000 0.439 242 C N 6.519 125.827 119.300 0.014 0.000 2.291 242 C HA 0.353 4.813 4.460 -0.000 0.000 0.322 242 C C -0.148 174.925 174.990 0.139 0.000 1.205 242 C CA -0.486 58.592 59.018 0.100 0.000 1.495 242 C CB -0.212 27.586 27.740 0.097 0.000 2.127 242 C HN 0.707 nan 8.230 nan 0.000 0.452 243 H N 3.172 122.304 119.070 0.104 0.000 2.690 243 H HA 0.469 5.025 4.556 -0.000 0.000 0.280 243 H C 0.264 175.768 175.328 0.293 0.000 1.138 243 H CA -0.604 55.535 56.048 0.152 0.000 1.241 243 H CB 0.245 30.092 29.762 0.142 0.000 1.394 243 H HN 0.673 nan 8.280 nan 0.000 0.489 244 R N 3.825 124.574 120.500 0.415 0.000 2.221 244 R HA 0.157 4.497 4.340 -0.000 0.000 0.327 244 R C -1.019 175.419 176.300 0.229 0.000 1.033 244 R CA -0.261 55.990 56.100 0.252 0.000 0.887 244 R CB 0.766 31.162 30.300 0.161 0.000 1.057 244 R HN 0.527 nan 8.270 nan 0.000 0.455 245 E N 3.938 124.199 120.200 0.102 0.000 2.768 245 E HA 0.121 4.471 4.350 -0.000 0.000 0.290 245 E C -0.857 175.714 176.600 -0.048 0.000 1.100 245 E CA -0.307 56.113 56.400 0.034 0.000 0.768 245 E CB 0.944 30.633 29.700 -0.018 0.000 1.501 245 E HN 0.689 nan 8.360 nan 0.000 0.384 246 D N 1.255 121.643 120.400 -0.020 0.000 2.378 246 D HA -0.047 4.593 4.640 -0.000 0.000 0.222 246 D C 1.633 177.892 176.300 -0.068 0.000 0.980 246 D CA 0.871 54.840 54.000 -0.052 0.000 0.907 246 D CB 0.140 40.915 40.800 -0.040 0.000 0.899 246 D HN 0.586 nan 8.370 nan 0.000 0.527 247 G N -0.177 108.590 108.800 -0.056 0.000 2.534 247 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.217 247 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.217 247 G C 0.646 175.495 174.900 -0.085 0.000 1.128 247 G CA -0.035 45.031 45.100 -0.056 0.000 0.784 247 G HN 0.224 nan 8.290 nan 0.000 0.542 248 L N 0.692 121.836 121.223 -0.132 0.000 2.350 248 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 248 L C -1.281 175.517 176.870 -0.120 0.000 1.099 248 L CA -1.847 52.892 54.840 -0.168 0.000 0.808 248 L CB 1.821 43.684 42.059 -0.326 0.000 1.149 248 L HN -0.070 nan 8.230 nan 0.000 0.442 249 P HA 0.085 nan 4.420 nan 0.000 0.226 249 P C -0.238 177.056 177.300 -0.009 0.000 1.161 249 P CA 0.832 63.905 63.100 -0.045 0.000 0.804 249 P CB 0.478 32.163 31.700 -0.025 0.000 0.829 250 L N -1.270 119.956 121.223 0.005 0.000 2.371 250 L HA 0.701 5.041 4.340 -0.000 0.000 0.262 250 L C -0.153 176.773 176.870 0.094 0.000 1.006 250 L CA -1.475 53.404 54.840 0.065 0.000 0.818 250 L CB 1.855 43.969 42.059 0.092 0.000 1.354 250 L HN -0.297 nan 8.230 nan 0.000 0.415 251 A N 0.077 122.974 122.820 0.128 0.000 2.331 251 A HA 0.603 4.923 4.320 -0.000 0.000 0.283 251 A C -1.026 176.689 177.584 0.218 0.000 1.142 251 A CA -0.190 51.937 52.037 0.150 0.000 0.812 251 A CB -0.144 18.944 19.000 0.146 0.000 1.074 251 A HN 0.691 nan 8.150 nan 0.000 0.497 252 H N 0.675 119.756 119.070 0.018 0.000 2.504 252 H HA 0.528 5.084 4.556 -0.000 0.000 0.322 252 H C -0.422 174.865 175.328 -0.067 0.000 1.055 252 H CA -0.319 55.745 56.048 0.026 0.000 1.231 252 H CB 1.393 31.268 29.762 0.190 0.000 1.417 252 H HN 0.349 nan 8.280 nan 0.000 0.472 253 V N 1.964 121.679 119.914 -0.332 0.000 2.581 253 V HA 0.785 4.905 4.120 -0.000 0.000 0.303 253 V C -0.133 175.780 176.094 -0.301 0.000 1.041 253 V CA -0.900 61.158 62.300 -0.403 0.000 0.907 253 V CB 1.807 33.152 31.823 -0.796 0.000 0.994 253 V HN 0.923 nan 8.190 nan 0.000 0.442 254 A N 4.863 127.618 122.820 -0.108 0.000 2.411 254 A HA 0.807 5.127 4.320 -0.000 0.000 0.285 254 A C -1.067 176.558 177.584 0.068 0.000 1.129 254 A CA -0.350 51.666 52.037 -0.034 0.000 0.736 254 A CB 0.913 19.686 19.000 -0.379 0.000 1.186 254 A HN 0.874 nan 8.150 nan 0.000 0.445 255 I N 2.219 122.909 120.570 0.200 0.000 2.460 255 I HA 0.822 4.992 4.170 -0.000 0.000 0.298 255 I C -0.039 176.287 176.117 0.348 0.000 0.989 255 I CA -0.251 61.215 61.300 0.277 0.000 1.173 255 I CB 1.654 39.848 38.000 0.323 0.000 1.338 255 I HN 0.837 nan 8.210 nan 0.000 0.456 256 A N 6.889 129.878 122.820 0.281 0.000 2.517 256 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 256 A C -0.998 176.682 177.584 0.160 0.000 1.050 256 A CA -0.424 51.730 52.037 0.196 0.000 0.694 256 A CB 1.309 20.484 19.000 0.292 0.000 1.277 256 A HN 0.891 nan 8.150 nan 0.000 0.400 257 V N -0.535 119.326 119.914 -0.089 0.000 3.234 257 V HA 0.660 4.780 4.120 -0.000 0.000 0.317 257 V C 0.309 176.092 176.094 -0.519 0.000 1.081 257 V CA -0.724 61.441 62.300 -0.225 0.000 1.037 257 V CB 1.384 32.990 31.823 -0.361 0.000 1.148 257 V HN 0.933 nan 8.190 nan 0.000 0.453 258 E N 0.798 120.441 120.200 -0.928 0.000 2.289 258 E HA 0.446 4.796 4.350 -0.000 0.000 0.278 258 E C 0.183 176.502 176.600 -0.468 0.000 1.032 258 E CA 0.111 55.892 56.400 -1.031 0.000 0.854 258 E CB 1.146 29.997 29.700 -1.416 0.000 1.046 258 E HN 1.081 nan 8.360 nan 0.000 0.409 259 G N 3.754 112.349 108.800 -0.341 0.000 2.504 259 G HA2 0.239 4.199 3.960 -0.000 0.000 0.288 259 G HA3 0.239 4.199 3.960 -0.000 0.000 0.288 259 G C -1.834 172.928 174.900 -0.231 0.000 1.182 259 G CA -0.996 43.890 45.100 -0.357 0.000 0.894 259 G HN 0.452 nan 8.290 nan 0.000 0.521 260 P HA 0.154 nan 4.420 nan 0.000 0.230 260 P C 1.020 178.325 177.300 0.008 0.000 1.168 260 P CA 1.138 64.172 63.100 -0.110 0.000 0.793 260 P CB 0.402 31.903 31.700 -0.332 0.000 0.851 261 G N -0.405 108.345 108.800 -0.083 0.000 2.757 261 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.638 261 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.638 261 G C 0.174 175.126 174.900 0.086 0.000 1.344 261 G CA -0.293 44.764 45.100 -0.071 0.000 0.855 261 G HN 0.067 nan 8.290 nan 0.000 0.537 262 W N 0.006 121.388 121.300 0.138 0.000 2.280 262 W HA -0.131 4.529 4.660 -0.000 0.000 0.332 262 W C 3.084 179.805 176.519 0.337 0.000 1.300 262 W CA 3.109 60.567 57.345 0.188 0.000 1.274 262 W CB -0.663 28.859 29.460 0.104 0.000 1.141 262 W HN 1.091 nan 8.180 nan 0.000 0.474 263 A N -1.624 121.512 122.820 0.527 0.000 2.019 263 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 263 A C 0.983 178.752 177.584 0.308 0.000 1.164 263 A CA 0.996 53.283 52.037 0.416 0.000 0.644 263 A CB -0.875 18.289 19.000 0.273 0.000 0.805 263 A HN 0.288 nan 8.150 nan 0.000 0.449 264 H N -0.008 119.187 119.070 0.207 0.000 2.722 264 H HA 0.191 4.747 4.556 -0.000 0.000 0.328 264 H C -1.786 173.614 175.328 0.119 0.000 1.067 264 H CA -1.803 54.326 56.048 0.135 0.000 1.447 264 H CB 1.261 31.081 29.762 0.098 0.000 1.469 264 H HN 0.023 nan 8.280 nan 0.000 0.544 265 P HA -0.133 nan 4.420 nan 0.000 0.218 265 P C 0.805 178.255 177.300 0.250 0.000 1.146 265 P CA 1.029 64.264 63.100 0.226 0.000 0.813 265 P CB 0.403 32.187 31.700 0.140 0.000 0.778 266 D N -1.500 119.111 120.400 0.351 0.000 2.309 266 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 266 D C 1.683 177.970 176.300 -0.021 0.000 0.968 266 D CA 0.642 54.717 54.000 0.124 0.000 0.882 266 D CB -0.653 40.145 40.800 -0.003 0.000 0.918 266 D HN 0.145 nan 8.370 nan 0.000 0.503 267 N N 0.109 118.818 118.700 0.014 0.000 2.084 267 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 267 N C 2.024 177.532 175.510 -0.004 0.000 1.030 267 N CA 0.649 53.679 53.050 -0.033 0.000 0.849 267 N CB -0.352 38.163 38.487 0.046 0.000 1.012 267 N HN 0.098 nan 8.380 nan 0.000 0.423 268 V N 1.760 121.716 119.914 0.070 0.000 2.250 268 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 268 V C 2.463 178.583 176.094 0.042 0.000 1.060 268 V CA 2.149 64.492 62.300 0.071 0.000 1.030 268 V CB -1.105 30.809 31.823 0.153 0.000 0.643 268 V HN 0.331 nan 8.190 nan 0.000 0.445 269 A N -0.808 122.041 122.820 0.047 0.000 1.929 269 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 269 A C 2.226 179.826 177.584 0.027 0.000 1.176 269 A CA 1.412 53.476 52.037 0.045 0.000 0.628 269 A CB -0.432 18.606 19.000 0.062 0.000 0.816 269 A HN 0.495 nan 8.150 nan 0.000 0.444 270 L N -0.810 120.405 121.223 -0.014 0.000 2.056 270 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 270 L C 2.862 179.729 176.870 -0.005 0.000 1.078 270 L CA 0.963 55.781 54.840 -0.036 0.000 0.749 270 L CB -0.374 41.575 42.059 -0.184 0.000 0.901 270 L HN 0.376 nan 8.230 nan 0.000 0.433 271 Q N -0.410 119.378 119.800 -0.021 0.000 2.084 271 Q HA -0.160 4.179 4.340 -0.000 0.000 0.202 271 Q C 2.388 178.394 176.000 0.010 0.000 0.978 271 Q CA 1.386 57.182 55.803 -0.011 0.000 0.844 271 Q CB -0.458 28.257 28.738 -0.038 0.000 0.898 271 Q HN 0.380 nan 8.270 nan 0.000 0.426 272 V N 1.299 121.222 119.914 0.016 0.000 2.252 272 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 272 V C 2.428 178.542 176.094 0.033 0.000 1.056 272 V CA 2.104 64.418 62.300 0.023 0.000 1.022 272 V CB -1.188 30.652 31.823 0.029 0.000 0.641 272 V HN 0.362 nan 8.190 nan 0.000 0.445 273 A N -0.364 122.486 122.820 0.049 0.000 1.902 273 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 273 A C 2.091 179.722 177.584 0.079 0.000 1.181 273 A CA 2.149 54.225 52.037 0.064 0.000 0.623 273 A CB -0.907 18.150 19.000 0.094 0.000 0.818 273 A HN 0.681 nan 8.150 nan 0.000 0.443 274 N N -0.036 118.720 118.700 0.093 0.000 2.036 274 N HA -0.194 4.546 4.740 -0.000 0.000 0.195 274 N C 2.016 177.573 175.510 0.077 0.000 1.037 274 N CA 1.185 54.300 53.050 0.109 0.000 0.855 274 N CB -0.245 38.302 38.487 0.100 0.000 1.033 274 N HN 0.493 nan 8.380 nan 0.000 0.423 275 A N 1.265 124.108 122.820 0.038 0.000 1.940 275 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 275 A C 2.096 179.677 177.584 -0.006 0.000 1.176 275 A CA 1.184 53.221 52.037 -0.001 0.000 0.631 275 A CB -0.702 18.294 19.000 -0.006 0.000 0.814 275 A HN 0.263 nan 8.150 nan 0.000 0.446 276 I N -0.163 120.418 120.570 0.018 0.000 2.226 276 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 276 I C 2.248 178.386 176.117 0.035 0.000 1.100 276 I CA 1.258 62.570 61.300 0.019 0.000 1.374 276 I CB -0.300 37.711 38.000 0.019 0.000 1.057 276 I HN 0.341 nan 8.210 nan 0.000 0.413 277 I N -0.048 120.558 120.570 0.060 0.000 2.277 277 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 277 I C 1.779 178.027 176.117 0.218 0.000 1.094 277 I CA 0.994 62.355 61.300 0.100 0.000 1.393 277 I CB -1.151 36.895 38.000 0.076 0.000 1.078 277 I HN 0.465 nan 8.210 nan 0.000 0.417 278 G N 1.221 110.103 108.800 0.137 0.000 2.509 278 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.259 278 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.259 278 G C -0.226 174.684 174.900 0.017 0.000 1.169 278 G CA 0.461 45.521 45.100 -0.066 0.000 0.953 278 G HN 0.786 nan 8.290 nan 0.000 0.563 279 H N -2.054 116.979 119.070 -0.062 0.000 3.017 279 H HA 0.814 5.369 4.556 -0.000 0.000 0.346 279 H C -1.027 173.871 175.328 -0.718 0.000 1.286 279 H CA -0.799 54.925 56.048 -0.541 0.000 1.120 279 H CB 1.033 30.721 29.762 -0.123 0.000 1.860 279 H HN 1.434 nan 8.280 nan 0.000 0.542 280 Y N 0.274 119.904 120.300 -1.118 0.000 2.615 280 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 280 Y C -1.745 173.525 175.900 -1.050 0.000 1.089 280 Y CA -0.955 56.526 58.100 -1.032 0.000 1.049 280 Y CB 2.625 40.683 38.460 -0.671 0.000 1.296 280 Y HN 1.090 nan 8.280 nan 0.000 0.470 281 D N 0.438 119.464 120.400 -2.289 0.000 2.769 281 D HA 0.224 4.864 4.640 -0.000 0.000 0.219 281 D C 0.042 175.440 176.300 -1.502 0.000 1.245 281 D CA -0.298 52.840 54.000 -1.436 0.000 0.801 281 D CB 1.039 41.188 40.800 -1.085 0.000 1.598 281 D HN 0.756 nan 8.370 nan 0.000 0.485 282 C N 1.024 119.899 119.300 -0.708 0.000 2.472 282 C HA 0.094 4.554 4.460 -0.000 0.000 0.278 282 C C 2.037 176.907 174.990 -0.200 0.000 1.447 282 C CA 1.015 59.827 59.018 -0.344 0.000 1.773 282 C CB -1.793 25.890 27.740 -0.094 0.000 1.793 282 C HN 0.684 nan 8.230 nan 0.000 0.544 283 T N -4.243 110.193 114.554 -0.198 0.000 3.129 283 T HA 0.135 4.485 4.350 -0.000 0.000 0.251 283 T C 0.249 174.996 174.700 0.079 0.000 1.117 283 T CA -0.041 62.035 62.100 -0.040 0.000 1.034 283 T CB -0.646 68.212 68.868 -0.018 0.000 0.968 283 T HN 0.466 nan 8.240 nan 0.000 0.526 284 Y N 2.733 122.896 120.300 -0.229 0.000 2.717 284 Y HA 0.433 4.982 4.550 -0.000 0.000 0.330 284 Y C 1.493 177.372 175.900 -0.035 0.000 1.217 284 Y CA -0.851 57.166 58.100 -0.138 0.000 1.506 284 Y CB -0.265 38.101 38.460 -0.155 0.000 1.268 284 Y HN 0.284 nan 8.280 nan 0.000 0.561 285 G N 2.009 110.864 108.800 0.092 0.000 2.313 285 G HA2 0.409 4.369 3.960 -0.000 0.000 0.250 285 G HA3 0.409 4.369 3.960 -0.000 0.000 0.250 285 G C 0.407 175.361 174.900 0.089 0.000 1.281 285 G CA 0.087 45.222 45.100 0.058 0.000 0.917 285 G HN 1.158 nan 8.290 nan 0.000 0.501 286 G N 0.895 109.740 108.800 0.075 0.000 3.129 286 G HA2 0.229 4.189 3.960 -0.000 0.000 0.304 286 G HA3 0.229 4.189 3.960 -0.000 0.000 0.304 286 G C 0.858 175.800 174.900 0.070 0.000 0.679 286 G CA 0.129 45.259 45.100 0.049 0.000 0.812 286 G HN 1.488 nan 8.290 nan 0.000 0.409 287 G N 1.768 110.569 108.800 0.001 0.000 2.797 287 G HA2 0.541 4.501 3.960 -0.000 0.000 0.211 287 G HA3 0.541 4.501 3.960 -0.000 0.000 0.211 287 G C 1.996 176.865 174.900 -0.052 0.000 1.236 287 G CA 1.543 46.677 45.100 0.056 0.000 0.833 287 G HN 1.871 nan 8.290 nan 0.000 0.624 288 A N 0.708 123.420 122.820 -0.179 0.000 1.997 288 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 288 A C 1.860 179.398 177.584 -0.077 0.000 1.172 288 A CA 1.952 53.876 52.037 -0.187 0.000 0.645 288 A CB -0.872 17.973 19.000 -0.259 0.000 0.813 288 A HN 0.637 nan 8.150 nan 0.000 0.454 289 H N -1.498 117.591 119.070 0.032 0.000 2.524 289 H HA 0.406 4.962 4.556 -0.000 0.000 0.280 289 H C -0.183 175.167 175.328 0.037 0.000 1.018 289 H CA -0.803 55.261 56.048 0.028 0.000 1.165 289 H CB -0.043 29.734 29.762 0.025 0.000 1.411 289 H HN 0.329 nan 8.280 nan 0.000 0.569 290 L N 0.578 121.876 121.223 0.126 0.000 2.483 290 L HA -0.044 4.296 4.340 -0.000 0.000 0.276 290 L C 1.353 178.277 176.870 0.090 0.000 1.213 290 L CA -0.089 54.821 54.840 0.116 0.000 0.843 290 L CB 0.959 43.105 42.059 0.144 0.000 1.107 290 L HN 0.226 nan 8.230 nan 0.000 0.487 291 S N 0.408 116.154 115.700 0.076 0.000 2.368 291 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 291 S C 0.972 175.600 174.600 0.047 0.000 1.030 291 S CA 1.012 59.243 58.200 0.052 0.000 0.999 291 S CB -0.066 63.156 63.200 0.037 0.000 0.844 291 S HN 0.746 nan 8.310 nan 0.000 0.459 292 S N 2.265 118.003 115.700 0.063 0.000 2.498 292 S HA 0.145 4.615 4.470 -0.000 0.000 0.281 292 S C -1.858 172.766 174.600 0.041 0.000 1.265 292 S CA -1.473 56.766 58.200 0.064 0.000 1.071 292 S CB 0.929 64.203 63.200 0.122 0.000 0.894 292 S HN 0.001 nan 8.310 nan 0.000 0.491 293 P HA -0.033 nan 4.420 nan 0.000 0.219 293 P C 1.659 178.917 177.300 -0.071 0.000 1.150 293 P CA 0.446 63.528 63.100 -0.030 0.000 0.814 293 P CB 0.059 31.735 31.700 -0.041 0.000 0.787 294 L N -0.417 120.745 121.223 -0.101 0.000 1.971 294 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 294 L C 2.304 179.126 176.870 -0.080 0.000 1.072 294 L CA 2.218 56.939 54.840 -0.197 0.000 0.758 294 L CB -0.896 40.931 42.059 -0.388 0.000 0.889 294 L HN -0.035 nan 8.230 nan 0.000 0.433 295 A N -1.577 121.319 122.820 0.126 0.000 1.969 295 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 295 A C 2.442 179.954 177.584 -0.120 0.000 1.169 295 A CA 1.725 53.851 52.037 0.148 0.000 0.635 295 A CB -0.684 18.479 19.000 0.272 0.000 0.810 295 A HN 0.563 nan 8.150 nan 0.000 0.445 296 S N -0.178 115.492 115.700 -0.051 0.000 2.348 296 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 296 S C 1.899 176.424 174.600 -0.125 0.000 1.033 296 S CA 1.649 59.806 58.200 -0.070 0.000 1.010 296 S CB -0.456 62.732 63.200 -0.019 0.000 0.891 296 S HN 0.462 nan 8.310 nan 0.000 0.442 297 I N 1.684 122.180 120.570 -0.123 0.000 2.286 297 I HA -0.023 4.147 4.170 -0.000 0.000 0.245 297 I C 2.862 178.875 176.117 -0.172 0.000 1.104 297 I CA 0.853 62.078 61.300 -0.124 0.000 1.397 297 I CB -0.563 37.372 38.000 -0.107 0.000 1.072 297 I HN 0.417 nan 8.210 nan 0.000 0.417 298 A N 0.892 123.575 122.820 -0.229 0.000 1.884 298 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 298 A C 2.496 179.864 177.584 -0.360 0.000 1.197 298 A CA 2.523 54.384 52.037 -0.293 0.000 0.637 298 A CB -1.074 17.747 19.000 -0.299 0.000 0.827 298 A HN 0.453 nan 8.150 nan 0.000 0.450 299 A N -1.195 121.335 122.820 -0.484 0.000 1.897 299 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 299 A C 2.330 179.828 177.584 -0.143 0.000 1.181 299 A CA 2.199 54.026 52.037 -0.349 0.000 0.620 299 A CB -1.180 17.637 19.000 -0.305 0.000 0.821 299 A HN 0.559 nan 8.150 nan 0.000 0.443 300 T N 0.346 114.821 114.554 -0.132 0.000 2.737 300 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 300 T C 1.300 175.957 174.700 -0.073 0.000 1.038 300 T CA 1.257 63.306 62.100 -0.084 0.000 1.144 300 T CB -0.379 68.446 68.868 -0.072 0.000 0.866 300 T HN 0.497 nan 8.240 nan 0.000 0.434 301 N N 1.146 119.793 118.700 -0.088 0.000 2.276 301 N HA 0.139 4.879 4.740 -0.000 0.000 0.212 301 N C -0.442 175.023 175.510 -0.075 0.000 1.127 301 N CA -0.035 52.968 53.050 -0.078 0.000 0.834 301 N CB 0.167 38.603 38.487 -0.085 0.000 1.014 301 N HN 0.360 nan 8.380 nan 0.000 0.491 302 K N 0.726 121.084 120.400 -0.069 0.000 3.490 302 K HA -0.153 4.167 4.320 -0.000 0.000 0.273 302 K C 0.633 177.204 176.600 -0.049 0.000 0.916 302 K CA 0.153 56.416 56.287 -0.040 0.000 0.718 302 K CB -1.352 31.137 32.500 -0.017 0.000 1.477 302 K HN 0.321 nan 8.250 nan 0.000 0.452 303 L N -1.035 120.138 121.223 -0.083 0.000 2.592 303 L HA 0.126 4.466 4.340 -0.000 0.000 0.227 303 L C 1.042 177.854 176.870 -0.095 0.000 1.127 303 L CA 0.416 55.190 54.840 -0.111 0.000 0.884 303 L CB 0.014 41.972 42.059 -0.168 0.000 1.065 303 L HN 0.764 nan 8.230 nan 0.000 0.457 304 C N -4.070 115.219 119.300 -0.020 0.000 3.253 304 C HA 0.321 4.781 4.460 -0.000 0.000 0.361 304 C C 0.502 175.559 174.990 0.111 0.000 1.498 304 C CA -0.586 58.459 59.018 0.045 0.000 1.163 304 C CB 1.763 29.535 27.740 0.054 0.000 1.687 304 C HN 0.074 nan 8.230 nan 0.000 0.430 305 Q N 0.893 120.755 119.800 0.104 0.000 2.422 305 Q HA 0.435 4.775 4.340 -0.000 0.000 0.255 305 Q C 0.479 176.475 176.000 -0.007 0.000 0.864 305 Q CA 1.374 57.210 55.803 0.056 0.000 0.968 305 Q CB 0.951 29.700 28.738 0.018 0.000 1.130 305 Q HN 1.227 nan 8.270 nan 0.000 0.556 306 S N -0.593 115.133 115.700 0.043 0.000 2.533 306 S HA 0.717 5.187 4.470 -0.000 0.000 0.271 306 S C -1.093 173.609 174.600 0.171 0.000 1.143 306 S CA -0.881 57.304 58.200 -0.025 0.000 0.891 306 S CB 0.712 63.863 63.200 -0.082 0.000 1.105 306 S HN 0.210 nan 8.310 nan 0.000 0.468 307 F N 0.703 120.690 119.950 0.061 0.000 2.675 307 F HA 0.901 5.428 4.527 -0.000 0.000 0.324 307 F C -1.342 174.577 175.800 0.197 0.000 1.106 307 F CA -0.982 57.088 58.000 0.116 0.000 0.970 307 F CB 1.497 40.578 39.000 0.135 0.000 1.385 307 F HN 0.812 nan 8.300 nan 0.000 0.489 308 Q N 0.561 120.685 119.800 0.539 0.000 2.313 308 Q HA 0.435 4.775 4.340 -0.000 0.000 0.260 308 Q C -1.354 175.025 176.000 0.631 0.000 0.972 308 Q CA -0.955 55.141 55.803 0.488 0.000 0.886 308 Q CB 1.656 30.648 28.738 0.424 0.000 1.373 308 Q HN 0.913 nan 8.270 nan 0.000 0.416 309 T N 0.250 115.119 114.554 0.525 0.000 2.856 309 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 309 T C -0.042 174.923 174.700 0.441 0.000 1.062 309 T CA -0.164 62.169 62.100 0.387 0.000 1.083 309 T CB 0.118 69.156 68.868 0.284 0.000 0.984 309 T HN 0.609 nan 8.240 nan 0.000 0.542 310 F N -1.215 118.907 119.950 0.286 0.000 2.668 310 F HA 0.738 5.265 4.527 -0.000 0.000 0.309 310 F C -1.244 174.626 175.800 0.115 0.000 1.117 310 F CA -1.490 56.625 58.000 0.192 0.000 0.951 310 F CB 1.621 40.761 39.000 0.233 0.000 1.323 310 F HN 0.608 nan 8.300 nan 0.000 0.451 311 N N 2.080 120.944 118.700 0.273 0.000 2.607 311 N HA 0.444 5.184 4.740 -0.000 0.000 0.271 311 N C -1.883 173.646 175.510 0.032 0.000 1.142 311 N CA -0.325 52.784 53.050 0.097 0.000 0.810 311 N CB 0.864 39.309 38.487 -0.071 0.000 1.306 311 N HN 0.741 nan 8.380 nan 0.000 0.536 312 I N 1.924 122.552 120.570 0.096 0.000 2.441 312 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 312 I C 0.071 175.910 176.117 -0.463 0.000 1.049 312 I CA -0.579 60.611 61.300 -0.183 0.000 1.381 312 I CB 0.809 38.765 38.000 -0.073 0.000 1.409 312 I HN 0.359 nan 8.210 nan 0.000 0.523 313 C N 6.024 124.805 119.300 -0.866 0.000 2.355 313 C HA 0.600 5.060 4.460 -0.000 0.000 0.332 313 C C -0.206 173.919 174.990 -1.442 0.000 1.255 313 C CA -0.547 57.766 59.018 -1.176 0.000 1.792 313 C CB -0.061 26.687 27.740 -1.652 0.000 2.300 313 C HN 0.521 nan 8.230 nan 0.000 0.515 314 Y N 0.523 120.586 120.300 -0.395 0.000 2.650 314 Y HA 0.605 5.155 4.550 -0.000 0.000 0.331 314 Y C 0.657 176.613 175.900 0.093 0.000 1.082 314 Y CA -1.056 56.996 58.100 -0.079 0.000 1.171 314 Y CB 0.364 38.811 38.460 -0.022 0.000 1.326 314 Y HN 0.775 nan 8.280 nan 0.000 0.513 315 A N 1.377 124.522 122.820 0.542 0.000 2.572 315 A HA 0.051 4.371 4.320 -0.000 0.000 0.256 315 A C 0.453 178.175 177.584 0.231 0.000 1.041 315 A CA 0.964 53.231 52.037 0.383 0.000 0.790 315 A CB -0.949 18.200 19.000 0.249 0.000 0.947 315 A HN 0.920 nan 8.150 nan 0.000 0.518 316 D N -0.146 120.385 120.400 0.217 0.000 3.046 316 D HA -0.160 4.480 4.640 -0.000 0.000 0.210 316 D C 0.306 176.698 176.300 0.152 0.000 1.124 316 D CA 1.966 56.068 54.000 0.171 0.000 0.986 316 D CB -1.496 39.387 40.800 0.139 0.000 1.118 316 D HN 0.932 nan 8.370 nan 0.000 0.416 317 T N -1.921 112.723 114.554 0.150 0.000 2.733 317 T HA 0.600 4.950 4.350 -0.000 0.000 0.312 317 T C -1.088 173.714 174.700 0.171 0.000 1.590 317 T CA 0.261 62.468 62.100 0.180 0.000 1.005 317 T CB 1.941 70.986 68.868 0.296 0.000 1.528 317 T HN 0.532 nan 8.240 nan 0.000 0.496 318 G N 0.569 109.513 108.800 0.242 0.000 2.328 318 G HA2 0.500 4.460 3.960 -0.000 0.000 0.295 318 G HA3 0.500 4.460 3.960 -0.000 0.000 0.295 318 G C -2.345 172.660 174.900 0.175 0.000 1.413 318 G CA -0.793 44.425 45.100 0.195 0.000 0.817 318 G HN 0.797 nan 8.290 nan 0.000 0.546 319 L N 0.523 121.857 121.223 0.186 0.000 2.305 319 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 319 L C -0.609 176.381 176.870 0.200 0.000 1.013 319 L CA -0.791 54.184 54.840 0.225 0.000 0.819 319 L CB 1.690 43.961 42.059 0.355 0.000 1.227 319 L HN 0.501 nan 8.230 nan 0.000 0.417 320 L N 3.796 124.983 121.223 -0.059 0.000 2.316 320 L HA 0.944 5.284 4.340 -0.000 0.000 0.280 320 L C -0.089 176.563 176.870 -0.363 0.000 1.006 320 L CA 0.382 55.063 54.840 -0.265 0.000 0.836 320 L CB 1.227 43.011 42.059 -0.459 0.000 1.221 320 L HN 0.642 nan 8.230 nan 0.000 0.418 321 G N 2.998 111.351 108.800 -0.745 0.000 2.637 321 G HA2 0.727 4.687 3.960 -0.000 0.000 0.112 321 G HA3 0.727 4.687 3.960 -0.000 0.000 0.112 321 G C -1.731 172.821 174.900 -0.580 0.000 1.181 321 G CA 0.017 44.905 45.100 -0.353 0.000 1.150 321 G HN 0.981 nan 8.290 nan 0.000 0.561 322 A N -0.962 121.799 122.820 -0.097 0.000 2.587 322 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 322 A C -1.285 176.648 177.584 0.581 0.000 1.087 322 A CA 0.009 52.203 52.037 0.261 0.000 0.692 322 A CB 1.649 20.797 19.000 0.247 0.000 1.291 322 A HN 1.963 nan 8.150 nan 0.000 0.407 323 H N -0.227 119.196 119.070 0.588 0.000 2.768 323 H HA 0.807 5.363 4.556 -0.000 0.000 0.371 323 H C -1.072 174.469 175.328 0.355 0.000 1.151 323 H CA -0.832 55.426 56.048 0.351 0.000 1.165 323 H CB 1.261 31.293 29.762 0.450 0.000 1.722 323 H HN 0.997 nan 8.280 nan 0.000 0.543 324 F N 1.564 121.293 119.950 -0.369 0.000 2.790 324 F HA 0.817 5.344 4.527 -0.000 0.000 0.337 324 F C -1.916 173.563 175.800 -0.536 0.000 1.163 324 F CA -1.242 56.509 58.000 -0.414 0.000 0.997 324 F CB 0.754 39.689 39.000 -0.107 0.000 1.437 324 F HN 0.397 nan 8.300 nan 0.000 0.512 325 V N 0.926 120.840 119.914 -0.000 0.000 2.777 325 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 325 V C -0.851 175.313 176.094 0.116 0.000 1.112 325 V CA -0.540 61.688 62.300 -0.120 0.000 0.917 325 V CB 1.407 33.027 31.823 -0.339 0.000 1.018 325 V HN 1.386 nan 8.190 nan 0.000 0.426 326 C N 0.846 120.231 119.300 0.142 0.000 3.292 326 C HA 0.668 5.128 4.460 -0.000 0.000 0.338 326 C C -0.431 174.630 174.990 0.117 0.000 1.323 326 C CA -1.106 57.985 59.018 0.122 0.000 1.232 326 C CB 0.918 28.729 27.740 0.119 0.000 1.517 326 C HN 0.931 nan 8.230 nan 0.000 0.470 327 D N 0.196 120.652 120.400 0.093 0.000 2.622 327 D HA 0.013 4.653 4.640 -0.000 0.000 0.227 327 D C 1.516 177.896 176.300 0.132 0.000 1.159 327 D CA 1.402 55.473 54.000 0.118 0.000 0.865 327 D CB 0.512 41.350 40.800 0.064 0.000 1.207 327 D HN 0.914 nan 8.370 nan 0.000 0.492 328 H N 1.923 121.012 119.070 0.032 0.000 2.460 328 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 328 H C 0.895 176.237 175.328 0.024 0.000 1.103 328 H CA 1.231 57.298 56.048 0.032 0.000 1.292 328 H CB 0.022 29.797 29.762 0.022 0.000 1.376 328 H HN 0.327 nan 8.280 nan 0.000 0.531 329 M N 0.488 119.842 119.600 -0.410 0.000 2.475 329 M HA 0.233 4.713 4.480 -0.000 0.000 0.261 329 M C 0.747 176.958 176.300 -0.148 0.000 1.177 329 M CA 0.163 55.282 55.300 -0.301 0.000 0.979 329 M CB 0.418 32.791 32.600 -0.378 0.000 1.482 329 M HN 0.248 nan 8.290 nan 0.000 0.484 330 S N 0.053 115.702 115.700 -0.085 0.000 2.540 330 S HA 0.297 4.766 4.470 -0.000 0.000 0.222 330 S C 1.722 176.280 174.600 -0.069 0.000 1.008 330 S CA -0.194 57.958 58.200 -0.080 0.000 0.939 330 S CB 0.420 63.580 63.200 -0.067 0.000 0.865 330 S HN 0.396 nan 8.310 nan 0.000 0.499 331 I N 1.671 122.248 120.570 0.012 0.000 2.394 331 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 331 I C 2.351 178.497 176.117 0.048 0.000 1.136 331 I CA 1.174 62.542 61.300 0.114 0.000 1.425 331 I CB -0.176 37.929 38.000 0.175 0.000 1.079 331 I HN 0.294 nan 8.210 nan 0.000 0.425 332 D N 1.092 121.488 120.400 -0.006 0.000 2.085 332 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 332 D C 1.582 177.849 176.300 -0.054 0.000 0.981 332 D CA 1.399 55.385 54.000 -0.022 0.000 0.834 332 D CB 0.085 40.859 40.800 -0.043 0.000 0.992 332 D HN 0.229 nan 8.370 nan 0.000 0.457 333 D N 0.298 120.639 120.400 -0.099 0.000 2.117 333 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 333 D C 2.043 178.262 176.300 -0.134 0.000 0.987 333 D CA 0.643 54.583 54.000 -0.100 0.000 0.829 333 D CB -0.298 40.425 40.800 -0.129 0.000 0.961 333 D HN 0.210 nan 8.370 nan 0.000 0.460 334 M N 0.117 119.546 119.600 -0.285 0.000 2.149 334 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 334 M C 1.973 177.933 176.300 -0.568 0.000 1.064 334 M CA 1.100 56.062 55.300 -0.564 0.000 1.102 334 M CB -0.272 31.759 32.600 -0.948 0.000 1.369 334 M HN -0.057 nan 8.290 nan 0.000 0.408 335 M N -0.993 118.416 119.600 -0.318 0.000 2.132 335 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 335 M C 1.860 178.063 176.300 -0.162 0.000 1.065 335 M CA 1.636 56.839 55.300 -0.161 0.000 1.122 335 M CB -0.783 31.825 32.600 0.014 0.000 1.365 335 M HN 0.371 nan 8.290 nan 0.000 0.411 336 F N -0.335 119.480 119.950 -0.226 0.000 2.095 336 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 336 F C 1.822 177.488 175.800 -0.223 0.000 1.104 336 F CA 1.966 59.854 58.000 -0.185 0.000 1.232 336 F CB -0.644 38.267 39.000 -0.150 0.000 0.987 336 F HN -0.015 nan 8.300 nan 0.000 0.475 337 V N 0.447 120.188 119.914 -0.288 0.000 2.453 337 V HA -0.212 3.907 4.120 -0.000 0.000 0.247 337 V C 2.292 178.068 176.094 -0.530 0.000 1.048 337 V CA 1.517 63.575 62.300 -0.403 0.000 1.049 337 V CB -0.676 30.988 31.823 -0.265 0.000 0.672 337 V HN 0.491 nan 8.190 nan 0.000 0.457 338 L N -0.142 120.712 121.223 -0.615 0.000 2.093 338 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 338 L C 2.345 178.611 176.870 -1.007 0.000 1.085 338 L CA 1.967 56.300 54.840 -0.844 0.000 0.755 338 L CB -0.613 40.933 42.059 -0.856 0.000 0.904 338 L HN 0.280 nan 8.230 nan 0.000 0.435 339 Q N -0.501 118.856 119.800 -0.739 0.000 2.062 339 Q HA -0.058 4.282 4.340 -0.000 0.000 0.196 339 Q C 2.085 177.845 176.000 -0.399 0.000 0.967 339 Q CA 1.192 56.675 55.803 -0.533 0.000 0.832 339 Q CB -0.450 28.106 28.738 -0.302 0.000 0.899 339 Q HN 0.703 nan 8.270 nan 0.000 0.442 340 G N 0.511 109.056 108.800 -0.425 0.000 2.448 340 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 340 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 340 G C 1.376 176.151 174.900 -0.208 0.000 1.127 340 G CA 0.425 45.383 45.100 -0.236 0.000 0.766 340 G HN 0.158 nan 8.290 nan 0.000 0.552 341 Q N -0.093 119.501 119.800 -0.344 0.000 1.990 341 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 341 Q C 2.429 178.283 176.000 -0.244 0.000 0.980 341 Q CA 0.935 56.565 55.803 -0.288 0.000 0.832 341 Q CB -0.583 27.938 28.738 -0.361 0.000 0.897 341 Q HN 0.618 nan 8.270 nan 0.000 0.427 342 W N 0.480 121.486 121.300 -0.491 0.000 2.274 342 W HA -0.225 4.435 4.660 -0.000 0.000 0.314 342 W C 2.075 178.232 176.519 -0.603 0.000 1.254 342 W CA 1.037 57.971 57.345 -0.686 0.000 1.265 342 W CB -0.822 28.124 29.460 -0.857 0.000 1.141 342 W HN 0.239 nan 8.180 nan 0.000 0.505 343 M N -1.085 118.245 119.600 -0.450 0.000 2.193 343 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 343 M C 2.122 177.844 176.300 -0.963 0.000 1.071 343 M CA 1.147 55.910 55.300 -0.895 0.000 1.140 343 M CB -1.507 30.063 32.600 -1.717 0.000 1.369 343 M HN 0.021 nan 8.290 nan 0.000 0.423 344 R N 0.705 120.821 120.500 -0.641 0.000 2.113 344 R HA -0.157 4.182 4.340 -0.000 0.000 0.244 344 R C 2.129 178.348 176.300 -0.135 0.000 1.142 344 R CA 1.471 57.498 56.100 -0.123 0.000 0.953 344 R CB -0.334 30.015 30.300 0.082 0.000 0.860 344 R HN 0.335 nan 8.270 nan 0.000 0.438 345 L N -0.517 120.610 121.223 -0.160 0.000 2.156 345 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 345 L C 2.614 179.409 176.870 -0.125 0.000 1.095 345 L CA 0.692 55.469 54.840 -0.105 0.000 0.770 345 L CB -0.254 41.759 42.059 -0.076 0.000 0.914 345 L HN 0.411 nan 8.230 nan 0.000 0.439 346 C N -0.435 118.742 119.300 -0.206 0.000 2.440 346 C HA -0.127 4.333 4.460 -0.000 0.000 0.278 346 C C 2.891 177.673 174.990 -0.346 0.000 1.295 346 C CA 1.681 60.566 59.018 -0.223 0.000 1.738 346 C CB -0.656 26.968 27.740 -0.194 0.000 1.987 346 C HN 0.684 nan 8.230 nan 0.000 0.492 347 T N -2.922 111.399 114.554 -0.388 0.000 3.038 347 T HA 0.056 4.406 4.350 -0.000 0.000 0.244 347 T C 0.976 175.622 174.700 -0.090 0.000 1.016 347 T CA 1.051 62.889 62.100 -0.437 0.000 1.098 347 T CB -0.134 68.463 68.868 -0.451 0.000 0.954 347 T HN 0.471 nan 8.240 nan 0.000 0.469 348 S N 0.516 116.202 115.700 -0.024 0.000 2.949 348 S HA 0.666 5.136 4.470 -0.000 0.000 0.246 348 S C 0.233 174.852 174.600 0.031 0.000 0.899 348 S CA -0.424 57.806 58.200 0.051 0.000 1.091 348 S CB -0.185 63.090 63.200 0.124 0.000 1.199 348 S HN 0.700 nan 8.310 nan 0.000 0.507 349 A N 2.794 125.614 122.820 0.001 0.000 2.526 349 A HA 0.471 4.791 4.320 -0.000 0.000 0.267 349 A C 1.045 178.640 177.584 0.017 0.000 1.095 349 A CA 0.453 52.493 52.037 0.005 0.000 0.775 349 A CB -0.661 18.338 19.000 -0.002 0.000 1.036 349 A HN 0.922 nan 8.150 nan 0.000 0.510 350 T N 0.208 114.774 114.554 0.020 0.000 2.813 350 T HA 0.205 4.555 4.350 -0.000 0.000 0.297 350 T C 0.909 175.620 174.700 0.018 0.000 1.036 350 T CA 0.285 62.398 62.100 0.021 0.000 1.044 350 T CB 0.744 69.623 68.868 0.020 0.000 0.993 350 T HN 0.554 nan 8.240 nan 0.000 0.535 351 E N 0.325 120.535 120.200 0.017 0.000 2.150 351 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 351 E C 2.293 178.902 176.600 0.014 0.000 0.985 351 E CA 1.284 57.694 56.400 0.016 0.000 0.814 351 E CB -0.621 29.089 29.700 0.016 0.000 0.752 351 E HN 0.703 nan 8.360 nan 0.000 0.466 352 S N 0.191 115.899 115.700 0.012 0.000 2.345 352 S HA -0.154 4.316 4.470 -0.000 0.000 0.219 352 S C 1.729 176.334 174.600 0.009 0.000 1.031 352 S CA 1.313 59.519 58.200 0.010 0.000 0.984 352 S CB -0.323 62.882 63.200 0.008 0.000 0.874 352 S HN 0.468 nan 8.310 nan 0.000 0.451 353 E N 0.577 120.782 120.200 0.010 0.000 2.209 353 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 353 E C 1.827 178.433 176.600 0.010 0.000 0.993 353 E CA 1.435 57.840 56.400 0.009 0.000 0.819 353 E CB -0.418 29.288 29.700 0.010 0.000 0.745 353 E HN 0.471 nan 8.360 nan 0.000 0.477 354 V N 1.246 121.167 119.914 0.012 0.000 2.591 354 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 354 V C 2.266 178.369 176.094 0.014 0.000 1.053 354 V CA 1.247 63.556 62.300 0.015 0.000 1.068 354 V CB -0.441 31.393 31.823 0.019 0.000 0.689 354 V HN 0.237 nan 8.190 nan 0.000 0.462 355 L N 0.757 121.987 121.223 0.011 0.000 2.093 355 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 355 L C 2.480 179.349 176.870 -0.001 0.000 1.085 355 L CA 1.976 56.820 54.840 0.006 0.000 0.755 355 L CB -0.790 41.272 42.059 0.005 0.000 0.904 355 L HN 0.217 nan 8.230 nan 0.000 0.435 356 R N -0.445 120.055 120.500 -0.001 0.000 2.070 356 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 356 R C 2.249 178.545 176.300 -0.008 0.000 1.138 356 R CA 1.658 57.755 56.100 -0.006 0.000 0.936 356 R CB -1.071 29.227 30.300 -0.002 0.000 0.839 356 R HN 0.510 nan 8.270 nan 0.000 0.429 357 G N 1.095 109.894 108.800 -0.001 0.000 2.505 357 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 357 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 357 G C 1.312 176.212 174.900 0.001 0.000 1.145 357 G CA 1.096 46.196 45.100 0.001 0.000 0.761 357 G HN 0.355 nan 8.290 nan 0.000 0.571 358 K N 0.258 120.662 120.400 0.006 0.000 2.032 358 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 358 K C 2.427 179.024 176.600 -0.004 0.000 1.048 358 K CA 1.504 57.798 56.287 0.011 0.000 0.927 358 K CB -0.282 32.230 32.500 0.020 0.000 0.712 358 K HN 0.409 nan 8.250 nan 0.000 0.441 359 N N 0.835 119.522 118.700 -0.022 0.000 2.080 359 N HA -0.112 4.628 4.740 -0.000 0.000 0.189 359 N C 1.898 177.383 175.510 -0.042 0.000 1.036 359 N CA 0.694 53.714 53.050 -0.050 0.000 0.846 359 N CB -0.123 38.330 38.487 -0.057 0.000 1.015 359 N HN 0.007 nan 8.380 nan 0.000 0.423 360 L N 0.483 121.689 121.223 -0.029 0.000 2.051 360 L HA -0.219 4.121 4.340 -0.000 0.000 0.214 360 L C 2.231 179.091 176.870 -0.016 0.000 1.076 360 L CA 0.920 55.746 54.840 -0.023 0.000 0.758 360 L CB -0.254 41.790 42.059 -0.026 0.000 0.890 360 L HN 0.277 nan 8.230 nan 0.000 0.433 361 L N -0.464 120.750 121.223 -0.014 0.000 2.072 361 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 361 L C 2.659 179.523 176.870 -0.009 0.000 1.079 361 L CA 1.537 56.368 54.840 -0.014 0.000 0.752 361 L CB -0.357 41.695 42.059 -0.012 0.000 0.906 361 L HN 0.071 nan 8.230 nan 0.000 0.436 362 R N -0.728 119.772 120.500 0.001 0.000 2.096 362 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 362 R C 2.067 178.377 176.300 0.016 0.000 1.127 362 R CA 1.439 57.553 56.100 0.024 0.000 0.968 362 R CB -0.546 29.744 30.300 -0.016 0.000 0.861 362 R HN 0.441 nan 8.270 nan 0.000 0.440 363 N N 0.516 119.208 118.700 -0.013 0.000 2.216 363 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 363 N C 1.711 177.232 175.510 0.019 0.000 1.017 363 N CA 1.203 54.249 53.050 -0.007 0.000 0.861 363 N CB -0.039 38.435 38.487 -0.022 0.000 0.986 363 N HN 0.200 nan 8.380 nan 0.000 0.428 364 A N 1.264 124.095 122.820 0.019 0.000 1.908 364 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 364 A C 2.213 179.831 177.584 0.057 0.000 1.181 364 A CA 1.097 53.155 52.037 0.035 0.000 0.627 364 A CB -0.679 18.329 19.000 0.015 0.000 0.818 364 A HN 0.260 nan 8.150 nan 0.000 0.445 365 L N -0.277 120.965 121.223 0.032 0.000 2.044 365 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 365 L C 2.412 179.328 176.870 0.077 0.000 1.075 365 L CA 1.885 56.744 54.840 0.032 0.000 0.747 365 L CB -0.577 41.467 42.059 -0.025 0.000 0.903 365 L HN 0.146 nan 8.230 nan 0.000 0.435 366 V N -1.099 118.864 119.914 0.081 0.000 2.261 366 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 366 V C 2.722 178.846 176.094 0.050 0.000 1.047 366 V CA 1.896 64.246 62.300 0.084 0.000 1.015 366 V CB -0.912 30.978 31.823 0.111 0.000 0.642 366 V HN 0.584 nan 8.190 nan 0.000 0.446 367 S N -1.066 114.663 115.700 0.049 0.000 2.383 367 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 367 S C 2.073 176.686 174.600 0.021 0.000 1.030 367 S CA 2.056 60.275 58.200 0.032 0.000 1.002 367 S CB -0.437 62.785 63.200 0.036 0.000 0.829 367 S HN 0.820 nan 8.310 nan 0.000 0.467 368 H N 1.111 120.180 119.070 -0.002 0.000 2.353 368 H HA 0.130 4.686 4.556 -0.000 0.000 0.300 368 H C 0.727 176.051 175.328 -0.007 0.000 1.090 368 H CA 1.326 57.369 56.048 -0.008 0.000 1.327 368 H CB -0.213 29.538 29.762 -0.019 0.000 1.383 368 H HN 0.312 nan 8.280 nan 0.000 0.508 369 L N 1.637 122.757 121.223 -0.172 0.000 2.583 369 L HA 0.126 4.466 4.340 -0.000 0.000 0.239 369 L C -0.383 176.413 176.870 -0.124 0.000 1.347 369 L CA 0.036 54.775 54.840 -0.169 0.000 1.246 369 L CB -0.298 41.743 42.059 -0.030 0.000 1.496 369 L HN 0.214 nan 8.230 nan 0.000 0.413 370 D N 2.086 122.385 120.400 -0.167 0.000 2.477 370 D HA 0.512 5.152 4.640 -0.000 0.000 0.239 370 D C 0.539 176.786 176.300 -0.088 0.000 1.102 370 D CA 0.414 54.356 54.000 -0.096 0.000 0.901 370 D CB 1.456 42.213 40.800 -0.072 0.000 1.026 370 D HN 0.531 nan 8.370 nan 0.000 0.515 371 G N 1.497 110.258 108.800 -0.065 0.000 2.661 371 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.685 371 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.685 371 G C 1.143 176.015 174.900 -0.047 0.000 1.298 371 G CA -0.026 45.047 45.100 -0.045 0.000 0.855 371 G HN 0.315 nan 8.290 nan 0.000 0.560 372 T N -2.807 111.733 114.554 -0.024 0.000 2.684 372 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 372 T C 2.345 177.034 174.700 -0.018 0.000 1.036 372 T CA 3.069 65.163 62.100 -0.010 0.000 1.148 372 T CB -0.891 67.987 68.868 0.017 0.000 0.863 372 T HN 1.019 nan 8.240 nan 0.000 0.436 373 T N 3.128 117.675 114.554 -0.013 0.000 2.652 373 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 373 T C -0.342 174.308 174.700 -0.084 0.000 1.039 373 T CA 1.758 63.841 62.100 -0.029 0.000 1.153 373 T CB -1.356 67.519 68.868 0.012 0.000 0.863 373 T HN 0.406 nan 8.240 nan 0.000 0.428 374 P HA -0.026 nan 4.420 nan 0.000 0.215 374 P C 1.596 178.816 177.300 -0.134 0.000 1.153 374 P CA 0.655 63.654 63.100 -0.169 0.000 0.853 374 P CB -0.156 31.326 31.700 -0.363 0.000 0.788 375 V N -1.039 118.803 119.914 -0.119 0.000 2.407 375 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 375 V C 2.629 178.643 176.094 -0.134 0.000 1.041 375 V CA 1.681 63.923 62.300 -0.096 0.000 1.040 375 V CB -1.305 30.478 31.823 -0.066 0.000 0.671 375 V HN 0.246 nan 8.190 nan 0.000 0.455 376 C N 0.057 119.274 119.300 -0.138 0.000 2.413 376 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 376 C C 2.834 177.508 174.990 -0.526 0.000 1.228 376 C CA 1.684 60.573 59.018 -0.215 0.000 1.731 376 C CB -0.849 26.858 27.740 -0.056 0.000 2.042 376 C HN 0.647 nan 8.230 nan 0.000 0.468 377 E N 0.102 120.076 120.200 -0.376 0.000 2.118 377 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 377 E C 1.612 177.917 176.600 -0.493 0.000 0.992 377 E CA 2.068 58.222 56.400 -0.411 0.000 0.804 377 E CB -0.424 29.301 29.700 0.042 0.000 0.741 377 E HN 0.790 nan 8.360 nan 0.000 0.458 378 D N -0.448 119.787 120.400 -0.274 0.000 2.194 378 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 378 D C 2.073 178.233 176.300 -0.233 0.000 0.964 378 D CA 0.552 54.450 54.000 -0.169 0.000 0.846 378 D CB 0.004 40.801 40.800 -0.006 0.000 0.962 378 D HN 0.172 nan 8.370 nan 0.000 0.490 379 I N 0.278 120.666 120.570 -0.304 0.000 2.113 379 I HA -0.113 4.057 4.170 -0.000 0.000 0.238 379 I C 2.524 178.385 176.117 -0.427 0.000 1.070 379 I CA 1.455 62.587 61.300 -0.281 0.000 1.332 379 I CB -0.612 37.245 38.000 -0.238 0.000 1.044 379 I HN 0.152 nan 8.210 nan 0.000 0.402 380 G N 0.162 108.466 108.800 -0.826 0.000 2.433 380 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 380 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 380 G C 1.835 176.303 174.900 -0.721 0.000 1.186 380 G CA 0.465 44.967 45.100 -0.998 0.000 0.779 380 G HN 0.196 nan 8.290 nan 0.000 0.543 381 R N 0.120 120.113 120.500 -0.845 0.000 2.091 381 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 381 R C 3.017 179.004 176.300 -0.522 0.000 1.136 381 R CA 1.487 57.247 56.100 -0.567 0.000 0.959 381 R CB -0.462 29.553 30.300 -0.476 0.000 0.856 381 R HN 0.348 nan 8.270 nan 0.000 0.437 382 S N 1.108 116.584 115.700 -0.374 0.000 2.356 382 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 382 S C 1.976 176.470 174.600 -0.178 0.000 1.032 382 S CA 1.043 59.104 58.200 -0.232 0.000 1.005 382 S CB -0.197 63.047 63.200 0.074 0.000 0.867 382 S HN 0.208 nan 8.310 nan 0.000 0.449 383 L N 1.276 122.414 121.223 -0.143 0.000 2.081 383 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 383 L C 2.180 178.987 176.870 -0.104 0.000 1.080 383 L CA 1.029 55.814 54.840 -0.093 0.000 0.754 383 L CB -0.528 41.478 42.059 -0.087 0.000 0.893 383 L HN 0.319 nan 8.230 nan 0.000 0.433 384 L N -0.952 120.173 121.223 -0.163 0.000 2.027 384 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 384 L C 2.575 179.327 176.870 -0.198 0.000 1.074 384 L CA 2.038 56.800 54.840 -0.129 0.000 0.745 384 L CB -0.945 41.068 42.059 -0.076 0.000 0.898 384 L HN 0.473 nan 8.230 nan 0.000 0.433 385 T N -5.230 109.064 114.554 -0.433 0.000 3.037 385 T HA 0.001 4.351 4.350 -0.000 0.000 0.251 385 T C 1.176 175.672 174.700 -0.340 0.000 1.079 385 T CA 0.243 61.972 62.100 -0.620 0.000 1.067 385 T CB 0.009 68.031 68.868 -1.409 0.000 0.948 385 T HN 0.175 nan 8.240 nan 0.000 0.496 386 Y N 0.664 120.929 120.300 -0.057 0.000 2.423 386 Y HA 0.544 5.094 4.550 -0.000 0.000 0.257 386 Y C 2.125 178.015 175.900 -0.016 0.000 1.087 386 Y CA -0.956 57.145 58.100 0.002 0.000 1.258 386 Y CB 0.034 38.506 38.460 0.019 0.000 1.237 386 Y HN 0.288 nan 8.280 nan 0.000 0.517 387 G N 1.020 109.874 108.800 0.091 0.000 2.228 387 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.270 387 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.270 387 G C 0.428 175.351 174.900 0.039 0.000 0.976 387 G CA 0.842 45.969 45.100 0.046 0.000 0.636 387 G HN 0.399 nan 8.290 nan 0.000 0.542 388 R N -1.371 119.174 120.500 0.075 0.000 2.960 388 R HA 0.825 5.165 4.340 -0.000 0.000 0.249 388 R C -0.003 176.332 176.300 0.058 0.000 1.192 388 R CA -1.134 54.985 56.100 0.031 0.000 1.035 388 R CB 0.674 30.963 30.300 -0.018 0.000 1.234 388 R HN 0.145 nan 8.270 nan 0.000 0.493 389 R N 0.820 121.328 120.500 0.012 0.000 2.254 389 R HA 0.343 4.683 4.340 -0.000 0.000 0.318 389 R C -0.814 175.459 176.300 -0.044 0.000 1.031 389 R CA -0.158 55.959 56.100 0.029 0.000 0.905 389 R CB 0.437 30.738 30.300 0.002 0.000 1.050 389 R HN 0.577 nan 8.270 nan 0.000 0.456 390 I N 8.010 128.534 120.570 -0.078 0.000 2.379 390 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 390 I C -1.787 174.143 176.117 -0.313 0.000 1.063 390 I CA -2.041 59.027 61.300 -0.388 0.000 1.351 390 I CB 1.147 38.578 38.000 -0.950 0.000 1.410 390 I HN 0.493 nan 8.210 nan 0.000 0.505 391 P HA 0.137 nan 4.420 nan 0.000 0.271 391 P C 0.809 178.051 177.300 -0.096 0.000 1.216 391 P CA -0.363 62.660 63.100 -0.128 0.000 0.776 391 P CB 0.765 32.392 31.700 -0.123 0.000 0.881 392 L N 1.821 123.092 121.223 0.080 0.000 2.089 392 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 392 L C 2.394 179.340 176.870 0.126 0.000 1.079 392 L CA 2.194 57.163 54.840 0.214 0.000 0.758 392 L CB -1.142 41.008 42.059 0.152 0.000 0.891 392 L HN 0.437 nan 8.230 nan 0.000 0.433 393 A N -0.277 122.544 122.820 0.001 0.000 1.940 393 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 393 A C 2.314 179.878 177.584 -0.034 0.000 1.176 393 A CA 1.997 54.013 52.037 -0.036 0.000 0.631 393 A CB -0.540 18.417 19.000 -0.072 0.000 0.814 393 A HN 0.524 nan 8.150 nan 0.000 0.446 394 E N -1.141 118.987 120.200 -0.121 0.000 2.077 394 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 394 E C 1.827 178.352 176.600 -0.125 0.000 0.989 394 E CA 1.284 57.559 56.400 -0.207 0.000 0.800 394 E CB -0.253 29.207 29.700 -0.399 0.000 0.746 394 E HN 0.826 nan 8.360 nan 0.000 0.452 395 W N 0.854 122.142 121.300 -0.019 0.000 2.358 395 W HA -0.175 4.485 4.660 -0.000 0.000 0.303 395 W C 2.431 178.967 176.519 0.029 0.000 1.208 395 W CA 0.617 57.964 57.345 0.003 0.000 1.274 395 W CB -0.158 29.314 29.460 0.019 0.000 1.138 395 W HN 0.208 nan 8.180 nan 0.000 0.515 396 E N 0.673 121.034 120.200 0.269 0.000 2.085 396 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 396 E C 2.189 178.873 176.600 0.140 0.000 0.994 396 E CA 2.042 58.563 56.400 0.202 0.000 0.801 396 E CB -0.766 29.032 29.700 0.162 0.000 0.743 396 E HN 0.014 nan 8.360 nan 0.000 0.453 397 S N -0.448 115.303 115.700 0.085 0.000 2.351 397 S HA -0.221 4.249 4.470 -0.000 0.000 0.220 397 S C 2.118 176.760 174.600 0.069 0.000 1.035 397 S CA 1.715 59.945 58.200 0.050 0.000 1.031 397 S CB -0.305 62.895 63.200 -0.000 0.000 0.928 397 S HN 0.294 nan 8.310 nan 0.000 0.433 398 R N 0.078 120.631 120.500 0.088 0.000 2.091 398 R HA -0.002 4.338 4.340 -0.000 0.000 0.238 398 R C 2.269 178.651 176.300 0.135 0.000 1.136 398 R CA 1.886 58.057 56.100 0.118 0.000 0.959 398 R CB -0.480 29.927 30.300 0.178 0.000 0.856 398 R HN 0.507 nan 8.270 nan 0.000 0.437 399 I N -0.077 120.588 120.570 0.159 0.000 2.179 399 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 399 I C 2.436 178.608 176.117 0.092 0.000 1.088 399 I CA 1.449 62.822 61.300 0.123 0.000 1.357 399 I CB -0.316 37.761 38.000 0.129 0.000 1.051 399 I HN 0.219 nan 8.210 nan 0.000 0.409 400 A N 0.029 122.905 122.820 0.093 0.000 1.933 400 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 400 A C 2.202 179.821 177.584 0.058 0.000 1.175 400 A CA 1.715 53.797 52.037 0.075 0.000 0.628 400 A CB -0.628 18.419 19.000 0.078 0.000 0.814 400 A HN 0.427 nan 8.150 nan 0.000 0.444 401 E N -0.261 119.973 120.200 0.057 0.000 2.086 401 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 401 E C 0.271 176.900 176.600 0.047 0.000 1.012 401 E CA 1.004 57.432 56.400 0.048 0.000 0.812 401 E CB -0.333 29.396 29.700 0.048 0.000 0.743 401 E HN 0.365 nan 8.360 nan 0.000 0.453 402 V N 2.280 122.226 119.914 0.054 0.000 2.617 402 V HA -0.056 4.064 4.120 -0.000 0.000 0.304 402 V C 0.030 176.148 176.094 0.041 0.000 1.040 402 V CA 0.811 63.141 62.300 0.050 0.000 1.149 402 V CB 0.306 32.162 31.823 0.054 0.000 0.914 402 V HN 0.357 nan 8.190 nan 0.000 0.487 403 D N 3.093 123.514 120.400 0.036 0.000 2.798 403 D HA 0.636 5.276 4.640 -0.000 0.000 0.308 403 D C 0.925 177.242 176.300 0.028 0.000 1.187 403 D CA -0.097 53.921 54.000 0.030 0.000 1.033 403 D CB 1.213 42.030 40.800 0.027 0.000 1.445 403 D HN 0.432 nan 8.370 nan 0.000 0.550 404 A N -0.301 122.533 122.820 0.024 0.000 1.940 404 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 404 A C 2.151 179.748 177.584 0.021 0.000 1.190 404 A CA 2.301 54.351 52.037 0.021 0.000 0.647 404 A CB -0.936 18.076 19.000 0.020 0.000 0.821 404 A HN 0.559 nan 8.150 nan 0.000 0.457 405 R N -0.607 119.907 120.500 0.023 0.000 2.066 405 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 405 R C 1.986 178.301 176.300 0.025 0.000 1.131 405 R CA 1.720 57.834 56.100 0.023 0.000 0.955 405 R CB -0.409 29.906 30.300 0.024 0.000 0.851 405 R HN 0.368 nan 8.270 nan 0.000 0.432 406 V N 0.415 120.348 119.914 0.031 0.000 2.568 406 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 406 V C 2.304 178.423 176.094 0.042 0.000 1.072 406 V CA 1.365 63.688 62.300 0.039 0.000 1.084 406 V CB -0.401 31.448 31.823 0.044 0.000 0.676 406 V HN 0.152 nan 8.190 nan 0.000 0.469 407 V N -0.034 119.901 119.914 0.035 0.000 2.239 407 V HA -0.188 3.931 4.120 -0.000 0.000 0.242 407 V C 2.598 178.707 176.094 0.026 0.000 1.038 407 V CA 2.008 64.329 62.300 0.036 0.000 1.002 407 V CB -0.705 31.137 31.823 0.031 0.000 0.641 407 V HN 0.368 nan 8.190 nan 0.000 0.449 408 R N -0.196 120.307 120.500 0.005 0.000 2.103 408 R HA -0.248 4.092 4.340 -0.000 0.000 0.242 408 R C 2.319 178.604 176.300 -0.024 0.000 1.142 408 R CA 2.113 58.198 56.100 -0.025 0.000 0.960 408 R CB -0.334 29.947 30.300 -0.032 0.000 0.858 408 R HN 0.593 nan 8.270 nan 0.000 0.439 409 E N -0.270 119.930 120.200 -0.001 0.000 2.012 409 E HA -0.189 4.160 4.350 -0.000 0.000 0.197 409 E C 1.847 178.452 176.600 0.007 0.000 1.007 409 E CA 1.827 58.227 56.400 0.000 0.000 0.816 409 E CB 0.041 29.750 29.700 0.015 0.000 0.762 409 E HN 0.061 nan 8.360 nan 0.000 0.451 410 V N -0.005 119.936 119.914 0.044 0.000 2.759 410 V HA -0.249 3.871 4.120 -0.000 0.000 0.256 410 V C 2.206 178.383 176.094 0.138 0.000 1.080 410 V CA 1.157 63.514 62.300 0.094 0.000 1.101 410 V CB -0.264 31.632 31.823 0.122 0.000 0.698 410 V HN 0.526 nan 8.190 nan 0.000 0.477 411 C N -0.453 118.915 119.300 0.113 0.000 2.489 411 C HA -0.089 4.371 4.460 -0.000 0.000 0.279 411 C C 3.150 178.232 174.990 0.152 0.000 1.266 411 C CA 1.331 60.469 59.018 0.199 0.000 1.707 411 C CB -0.787 27.054 27.740 0.168 0.000 2.059 411 C HN 0.573 nan 8.230 nan 0.000 0.481 412 S N 0.383 116.108 115.700 0.041 0.000 2.370 412 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 412 S C 1.948 176.538 174.600 -0.017 0.000 1.033 412 S CA 1.395 59.602 58.200 0.013 0.000 1.011 412 S CB -0.361 62.780 63.200 -0.098 0.000 0.852 412 S HN 0.598 nan 8.310 nan 0.000 0.457 413 K N -0.096 120.233 120.400 -0.118 0.000 2.032 413 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 413 K C 1.784 178.072 176.600 -0.520 0.000 1.048 413 K CA 1.656 57.748 56.287 -0.325 0.000 0.927 413 K CB -0.220 32.017 32.500 -0.438 0.000 0.712 413 K HN 0.433 nan 8.250 nan 0.000 0.441 414 Y N -1.315 118.850 120.300 -0.224 0.000 2.347 414 Y HA -0.025 4.525 4.550 -0.000 0.000 0.294 414 Y C 1.948 177.553 175.900 -0.491 0.000 1.117 414 Y CA 0.789 58.630 58.100 -0.430 0.000 1.184 414 Y CB -0.070 38.013 38.460 -0.629 0.000 1.047 414 Y HN -0.002 nan 8.280 nan 0.000 0.546 415 F N -2.600 117.269 119.950 -0.134 0.000 2.383 415 F HA 0.071 4.597 4.527 -0.000 0.000 0.287 415 F C 0.599 176.309 175.800 -0.150 0.000 1.069 415 F CA -0.466 57.386 58.000 -0.247 0.000 1.402 415 F CB -0.758 38.025 39.000 -0.361 0.000 1.116 415 F HN -0.198 nan 8.300 nan 0.000 0.549 416 Y N 2.469 122.779 120.300 0.018 0.000 2.605 416 Y HA 0.121 4.671 4.550 -0.000 0.000 0.336 416 Y C 0.562 176.481 175.900 0.032 0.000 1.111 416 Y CA -0.374 57.725 58.100 -0.002 0.000 1.422 416 Y CB -0.379 38.056 38.460 -0.042 0.000 1.193 416 Y HN 0.226 nan 8.280 nan 0.000 0.526 417 D N 2.963 123.182 120.400 -0.301 0.000 2.705 417 D HA -0.207 4.433 4.640 -0.000 0.000 0.240 417 D C -1.256 175.042 176.300 -0.003 0.000 1.137 417 D CA 0.736 54.667 54.000 -0.114 0.000 0.677 417 D CB -0.543 40.213 40.800 -0.073 0.000 1.049 417 D HN 0.555 nan 8.370 nan 0.000 0.427 418 Q N -0.054 119.747 119.800 0.002 0.000 2.365 418 Q HA 0.423 4.763 4.340 -0.000 0.000 0.269 418 Q C -0.159 175.890 176.000 0.081 0.000 1.061 418 Q CA -0.642 55.175 55.803 0.024 0.000 0.816 418 Q CB 1.854 30.570 28.738 -0.036 0.000 1.325 418 Q HN 0.328 nan 8.270 nan 0.000 0.446 419 C N 4.505 123.891 119.300 0.144 0.000 2.651 419 C HA 0.243 4.703 4.460 -0.000 0.000 0.410 419 C C -1.502 173.665 174.990 0.295 0.000 1.372 419 C CA -0.786 58.377 59.018 0.242 0.000 1.707 419 C CB -1.029 26.870 27.740 0.266 0.000 2.501 419 C HN 0.500 nan 8.230 nan 0.000 0.598 420 P HA 0.414 nan 4.420 nan 0.000 0.278 420 P C -0.830 176.653 177.300 0.306 0.000 1.258 420 P CA -0.183 63.081 63.100 0.274 0.000 0.811 420 P CB 0.878 32.684 31.700 0.177 0.000 1.063 421 A N 1.530 124.485 122.820 0.225 0.000 2.290 421 A HA 0.534 4.854 4.320 -0.000 0.000 0.310 421 A C -0.337 177.329 177.584 0.136 0.000 1.202 421 A CA -0.518 51.549 52.037 0.050 0.000 0.837 421 A CB 0.183 19.066 19.000 -0.196 0.000 1.139 421 A HN 0.324 nan 8.150 nan 0.000 0.509 422 V N 1.615 121.623 119.914 0.156 0.000 2.459 422 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 422 V C 0.402 176.547 176.094 0.085 0.000 1.029 422 V CA -0.261 62.121 62.300 0.136 0.000 0.874 422 V CB 1.356 33.284 31.823 0.175 0.000 0.985 422 V HN 1.187 nan 8.190 nan 0.000 0.438 423 A N 3.089 125.949 122.820 0.067 0.000 2.365 423 A HA 0.980 5.300 4.320 -0.000 0.000 0.318 423 A C -0.014 177.638 177.584 0.113 0.000 1.091 423 A CA -0.195 51.899 52.037 0.094 0.000 0.763 423 A CB 1.851 20.912 19.000 0.101 0.000 1.248 423 A HN 1.217 nan 8.150 nan 0.000 0.442 424 G N 0.111 109.022 108.800 0.184 0.000 2.682 424 G HA2 0.652 4.612 3.960 -0.000 0.000 0.300 424 G HA3 0.652 4.612 3.960 -0.000 0.000 0.300 424 G C -1.843 173.269 174.900 0.353 0.000 1.391 424 G CA -0.354 44.870 45.100 0.207 0.000 0.990 424 G HN 0.850 nan 8.290 nan 0.000 0.501 425 F N 1.060 121.070 119.950 0.100 0.000 2.608 425 F HA 0.738 5.265 4.527 -0.000 0.000 0.309 425 F C 0.543 176.340 175.800 -0.005 0.000 1.103 425 F CA 0.204 58.221 58.000 0.028 0.000 0.954 425 F CB 1.738 40.709 39.000 -0.048 0.000 1.267 425 F HN 1.654 nan 8.300 nan 0.000 0.444 426 G N 5.196 113.859 108.800 -0.229 0.000 2.499 426 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.232 426 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.232 426 G C -2.825 172.037 174.900 -0.064 0.000 1.251 426 G CA -0.420 44.480 45.100 -0.333 0.000 0.917 426 G HN 0.572 nan 8.290 nan 0.000 0.580 427 P HA 0.307 nan 4.420 nan 0.000 0.237 427 P C 0.750 178.099 177.300 0.083 0.000 1.788 427 P CA 0.237 63.344 63.100 0.012 0.000 1.061 427 P CB -1.081 30.610 31.700 -0.016 0.000 1.967 428 I N -2.150 118.474 120.570 0.091 0.000 3.856 428 I HA 0.296 4.466 4.170 -0.000 0.000 0.333 428 I C 1.371 177.552 176.117 0.107 0.000 1.525 428 I CA -0.464 60.904 61.300 0.114 0.000 1.173 428 I CB -0.154 37.924 38.000 0.130 0.000 1.175 428 I HN -0.019 nan 8.210 nan 0.000 0.424 429 E N 1.892 122.153 120.200 0.101 0.000 2.147 429 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 429 E C 1.989 178.637 176.600 0.080 0.000 1.005 429 E CA 1.864 58.318 56.400 0.089 0.000 0.810 429 E CB 0.101 29.857 29.700 0.094 0.000 0.736 429 E HN 0.774 nan 8.360 nan 0.000 0.460 430 Q N -0.083 119.768 119.800 0.085 0.000 2.282 430 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 430 Q C -0.248 175.793 176.000 0.068 0.000 0.878 430 Q CA -0.400 55.439 55.803 0.060 0.000 0.944 430 Q CB 0.351 29.110 28.738 0.035 0.000 1.100 430 Q HN 0.153 nan 8.270 nan 0.000 0.509 431 L N 3.681 124.960 121.223 0.093 0.000 2.737 431 L HA 0.052 4.392 4.340 -0.000 0.000 0.275 431 L C -2.256 174.662 176.870 0.079 0.000 1.179 431 L CA -0.727 54.174 54.840 0.102 0.000 0.970 431 L CB 0.158 42.284 42.059 0.112 0.000 1.268 431 L HN 0.039 nan 8.230 nan 0.000 0.485 432 P HA -0.039 nan 4.420 nan 0.000 0.264 432 P C -0.693 176.637 177.300 0.051 0.000 1.183 432 P CA -0.062 63.065 63.100 0.044 0.000 0.763 432 P CB 0.290 32.006 31.700 0.027 0.000 0.807 433 D N 1.609 122.041 120.400 0.053 0.000 2.548 433 D HA -0.185 4.455 4.640 -0.000 0.000 0.231 433 D C 0.914 177.262 176.300 0.081 0.000 1.142 433 D CA 0.395 54.441 54.000 0.077 0.000 0.866 433 D CB 0.286 41.126 40.800 0.067 0.000 1.190 433 D HN 0.385 nan 8.370 nan 0.000 0.469 434 Y N 3.785 124.108 120.300 0.039 0.000 2.151 434 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 434 Y C 1.863 177.791 175.900 0.047 0.000 1.166 434 Y CA 1.961 60.085 58.100 0.041 0.000 1.163 434 Y CB -0.167 38.310 38.460 0.030 0.000 0.974 434 Y HN 0.529 nan 8.280 nan 0.000 0.511 435 N N 0.165 118.973 118.700 0.181 0.000 2.061 435 N HA -0.229 4.510 4.740 -0.000 0.000 0.193 435 N C 1.961 177.479 175.510 0.014 0.000 1.030 435 N CA 1.852 54.974 53.050 0.120 0.000 0.856 435 N CB -0.383 38.176 38.487 0.119 0.000 1.023 435 N HN 0.452 nan 8.380 nan 0.000 0.424 436 R N 0.610 121.108 120.500 -0.003 0.000 2.090 436 R HA 0.108 4.448 4.340 -0.000 0.000 0.228 436 R C 2.404 178.659 176.300 -0.075 0.000 1.110 436 R CA 0.498 56.583 56.100 -0.025 0.000 0.973 436 R CB -0.125 30.174 30.300 -0.001 0.000 0.869 436 R HN 0.241 nan 8.270 nan 0.000 0.440 437 I N 0.322 120.817 120.570 -0.125 0.000 2.163 437 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 437 I C 2.517 178.507 176.117 -0.210 0.000 1.085 437 I CA 1.279 62.471 61.300 -0.179 0.000 1.347 437 I CB -0.233 37.608 38.000 -0.265 0.000 1.044 437 I HN 0.080 nan 8.210 nan 0.000 0.408 438 R N 1.021 121.358 120.500 -0.270 0.000 2.115 438 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 438 R C 2.237 178.513 176.300 -0.039 0.000 1.100 438 R CA 1.443 57.454 56.100 -0.148 0.000 0.980 438 R CB -0.547 29.706 30.300 -0.078 0.000 0.875 438 R HN 0.104 nan 8.270 nan 0.000 0.445 439 S N -0.261 115.389 115.700 -0.082 0.000 2.370 439 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 439 S C 1.828 176.089 174.600 -0.565 0.000 1.033 439 S CA 1.387 59.413 58.200 -0.290 0.000 1.011 439 S CB -0.728 62.387 63.200 -0.142 0.000 0.852 439 S HN 0.684 nan 8.310 nan 0.000 0.457 440 G N 0.941 109.572 108.800 -0.282 0.000 2.537 440 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 440 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 440 G C 0.989 175.738 174.900 -0.252 0.000 1.111 440 G CA 0.646 45.613 45.100 -0.222 0.000 0.748 440 G HN 0.366 nan 8.290 nan 0.000 0.564 441 M N -0.048 119.398 119.600 -0.256 0.000 2.563 441 M HA 0.332 4.812 4.480 -0.000 0.000 0.231 441 M C -0.236 175.865 176.300 -0.332 0.000 1.136 441 M CA -0.237 54.958 55.300 -0.175 0.000 1.026 441 M CB -1.009 31.569 32.600 -0.036 0.000 1.597 441 M HN 0.336 nan 8.290 nan 0.000 0.495 442 F N -2.876 116.837 119.950 -0.396 0.000 2.665 442 F HA 0.631 5.158 4.527 -0.000 0.000 0.308 442 F C -1.940 173.861 175.800 0.002 0.000 1.112 442 F CA -1.946 55.703 58.000 -0.585 0.000 0.972 442 F CB 0.478 39.132 39.000 -0.578 0.000 1.295 442 F HN -0.175 nan 8.300 nan 0.000 0.440 443 W N 4.133 125.592 121.300 0.265 0.000 2.417 443 W HA 0.537 5.197 4.660 -0.000 0.000 0.317 443 W C 0.744 177.547 176.519 0.473 0.000 1.121 443 W CA -1.492 56.008 57.345 0.259 0.000 1.208 443 W CB 1.580 31.187 29.460 0.246 0.000 1.253 443 W HN 0.684 nan 8.180 nan 0.000 0.533 444 L N 2.878 124.427 121.223 0.543 0.000 2.156 444 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 444 L C 2.698 179.754 176.870 0.309 0.000 1.095 444 L CA 1.285 56.372 54.840 0.413 0.000 0.770 444 L CB -0.572 41.651 42.059 0.273 0.000 0.914 444 L HN 0.408 nan 8.230 nan 0.000 0.439 445 R N -0.156 120.501 120.500 0.262 0.000 2.152 445 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 445 R C 1.109 177.576 176.300 0.278 0.000 1.117 445 R CA 0.775 56.987 56.100 0.186 0.000 0.981 445 R CB -0.586 29.745 30.300 0.052 0.000 0.870 445 R HN 0.164 nan 8.270 nan 0.000 0.451 446 F N 0.000 120.121 119.950 0.285 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.141 58.000 0.235 0.000 1.383 446 F CB 0.000 39.180 39.000 0.300 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574