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 2ab8_1_A DATA FIRST_RESID 10 DATA SEQUENCE TGPMRVFAIG NPILDLVAEV PSSFLDEFFL KRGDATLATP EQMRIYSTLD DATA SEQUENCE QFNPTSLPGG SALNSVRVVQ KLLRKPGSAG YMGAIGDDPR GQVLKELCDK DATA SEQUENCE EGLATRFMVA PGQSTGVCAV LINEKERTLC THLGACGSFR LPEDWTTFAS DATA SEQUENCE GALIFYATAY TLTATPKNAL EVAGYAHGIP NAIFTLNLSA PFCVELYKDA DATA SEQUENCE MQSLLLHTNI LFGNEEEFAH LAKVHNLVAA EKTALSTANK EHAVEVCTGA DATA SEQUENCE LRLLTAGQNT SATKLVVMTR GHNPVIAAEQ TADGTVVVHE VGVPVVAAEK DATA SEQUENCE IVDTNGAGDA FVGGFLYALS QGKTVKQCIM CGNACAQDVI QHVGFSLSFT DATA SEQUENCE F 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.688 174.700 -0.021 0.000 1.109 10 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 10 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 11 G N 2.096 110.884 108.800 -0.020 0.000 2.631 11 G HA2 0.196 4.156 3.960 -0.000 0.000 0.504 11 G HA3 0.196 4.156 3.960 -0.000 0.000 0.504 11 G C -2.905 171.989 174.900 -0.011 0.000 1.306 11 G CA -0.456 44.629 45.100 -0.024 0.000 0.897 11 G HN 0.616 nan 8.290 nan 0.000 0.520 12 P HA 0.403 nan 4.420 nan 0.000 0.279 12 P C -0.120 177.170 177.300 -0.016 0.000 1.239 12 P CA -0.387 62.702 63.100 -0.018 0.000 0.789 12 P CB 1.024 32.715 31.700 -0.015 0.000 0.933 13 M N 3.767 123.350 119.600 -0.030 0.000 2.184 13 M HA 0.081 4.561 4.480 -0.000 0.000 0.351 13 M C 0.977 177.273 176.300 -0.007 0.000 1.395 13 M CA -0.190 55.100 55.300 -0.016 0.000 1.117 13 M CB 0.602 33.176 32.600 -0.043 0.000 1.708 13 M HN 0.203 nan 8.290 nan 0.000 0.468 14 R N 3.286 123.794 120.500 0.012 0.000 2.225 14 R HA 0.306 4.646 4.340 -0.000 0.000 0.194 14 R C -0.423 175.875 176.300 -0.004 0.000 0.957 14 R CA 0.451 56.551 56.100 -0.000 0.000 1.042 14 R CB 0.268 30.576 30.300 0.013 0.000 1.004 14 R HN 0.535 nan 8.270 nan 0.000 0.509 15 V N 1.427 121.367 119.914 0.042 0.000 2.686 15 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 15 V C -1.369 174.834 176.094 0.182 0.000 1.065 15 V CA -1.067 61.273 62.300 0.067 0.000 0.894 15 V CB 2.518 34.385 31.823 0.073 0.000 1.004 15 V HN 0.007 nan 8.190 nan 0.000 0.424 16 F N 3.910 123.895 119.950 0.058 0.000 2.507 16 F HA 0.894 5.421 4.527 -0.000 0.000 0.325 16 F C -0.036 175.942 175.800 0.296 0.000 1.116 16 F CA -0.461 57.669 58.000 0.218 0.000 0.930 16 F CB 1.587 40.780 39.000 0.323 0.000 1.146 16 F HN 0.667 nan 8.300 nan 0.000 0.447 17 A N 6.580 129.006 122.820 -0.658 0.000 2.515 17 A HA 0.841 5.161 4.320 -0.000 0.000 0.296 17 A C -1.330 175.707 177.584 -0.911 0.000 1.094 17 A CA -0.752 51.002 52.037 -0.471 0.000 0.718 17 A CB 1.411 20.447 19.000 0.060 0.000 1.307 17 A HN 0.915 nan 8.150 nan 0.000 0.408 18 I N -1.216 118.981 120.570 -0.622 0.000 2.646 18 I HA 0.987 5.157 4.170 -0.000 0.000 0.299 18 I C 0.152 175.940 176.117 -0.547 0.000 1.036 18 I CA -0.684 60.205 61.300 -0.685 0.000 1.074 18 I CB 2.218 40.061 38.000 -0.262 0.000 1.258 18 I HN 0.959 nan 8.210 nan 0.000 0.430 19 G N 2.955 111.368 108.800 -0.644 0.000 2.561 19 G HA2 0.283 4.243 3.960 -0.000 0.000 0.310 19 G HA3 0.283 4.243 3.960 -0.000 0.000 0.310 19 G C -1.859 172.976 174.900 -0.108 0.000 1.292 19 G CA -0.819 44.165 45.100 -0.194 0.000 0.811 19 G HN 0.583 nan 8.290 nan 0.000 0.482 20 N N 2.390 121.122 118.700 0.053 0.000 2.546 20 N HA 0.391 5.131 4.740 -0.000 0.000 0.238 20 N C -2.665 172.902 175.510 0.095 0.000 0.984 20 N CA -1.025 52.042 53.050 0.028 0.000 0.935 20 N CB 1.952 40.429 38.487 -0.017 0.000 1.122 20 N HN 0.246 nan 8.380 nan 0.000 0.510 21 P HA 0.265 nan 4.420 nan 0.000 0.276 21 P C -0.354 176.920 177.300 -0.043 0.000 1.253 21 P CA 0.052 63.204 63.100 0.087 0.000 0.766 21 P CB 0.929 32.731 31.700 0.171 0.000 0.845 22 I N 3.583 124.119 120.570 -0.057 0.000 2.608 22 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 22 I C -0.148 175.922 176.117 -0.078 0.000 1.049 22 I CA -1.302 59.954 61.300 -0.073 0.000 1.063 22 I CB 2.483 40.454 38.000 -0.048 0.000 1.248 22 I HN 0.159 nan 8.210 nan 0.000 0.424 23 L N 5.458 126.625 121.223 -0.094 0.000 2.257 23 L HA 0.435 4.775 4.340 -0.000 0.000 0.290 23 L C -0.731 176.107 176.870 -0.053 0.000 1.044 23 L CA 0.067 54.857 54.840 -0.083 0.000 0.810 23 L CB 0.519 42.517 42.059 -0.100 0.000 1.193 23 L HN 0.384 nan 8.230 nan 0.000 0.425 24 D N 5.579 125.955 120.400 -0.038 0.000 2.264 24 D HA 0.331 4.971 4.640 -0.000 0.000 0.250 24 D C -0.515 175.760 176.300 -0.040 0.000 1.113 24 D CA 0.350 54.333 54.000 -0.028 0.000 0.871 24 D CB 1.372 42.138 40.800 -0.056 0.000 1.167 24 D HN 0.450 nan 8.370 nan 0.000 0.447 25 L N 2.708 123.926 121.223 -0.010 0.000 2.301 25 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 25 L C -0.490 176.360 176.870 -0.034 0.000 1.022 25 L CA -0.876 53.960 54.840 -0.007 0.000 0.854 25 L CB 1.292 43.382 42.059 0.051 0.000 1.226 25 L HN -0.022 nan 8.230 nan 0.000 0.429 26 V N 2.639 122.508 119.914 -0.074 0.000 2.439 26 V HA 0.840 4.960 4.120 -0.000 0.000 0.282 26 V C 0.315 176.357 176.094 -0.088 0.000 1.039 26 V CA -0.320 61.918 62.300 -0.103 0.000 0.913 26 V CB 1.369 33.100 31.823 -0.152 0.000 0.983 26 V HN 0.852 nan 8.190 nan 0.000 0.460 27 A N 3.836 126.590 122.820 -0.110 0.000 2.594 27 A HA 0.622 4.942 4.320 -0.000 0.000 0.296 27 A C -0.890 176.584 177.584 -0.182 0.000 1.056 27 A CA -0.789 51.176 52.037 -0.119 0.000 0.693 27 A CB 1.135 20.075 19.000 -0.100 0.000 1.278 27 A HN 0.747 nan 8.150 nan 0.000 0.408 28 E N 0.566 120.668 120.200 -0.163 0.000 2.289 28 E HA 0.475 4.825 4.350 -0.000 0.000 0.278 28 E C -0.195 176.187 176.600 -0.363 0.000 1.032 28 E CA -0.470 55.815 56.400 -0.192 0.000 0.854 28 E CB 1.671 31.305 29.700 -0.110 0.000 1.046 28 E HN 0.844 nan 8.360 nan 0.000 0.409 29 V N 0.227 119.869 119.914 -0.453 0.000 3.040 29 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 29 V C -2.623 173.240 176.094 -0.385 0.000 1.115 29 V CA -2.638 59.200 62.300 -0.770 0.000 0.998 29 V CB 1.742 32.873 31.823 -1.154 0.000 1.042 29 V HN 0.517 nan 8.190 nan 0.000 0.433 30 P HA 0.280 nan 4.420 nan 0.000 0.274 30 P C 0.663 177.956 177.300 -0.011 0.000 1.231 30 P CA -0.036 63.017 63.100 -0.078 0.000 0.790 30 P CB 1.501 33.211 31.700 0.015 0.000 0.951 31 S N 1.153 116.854 115.700 0.002 0.000 2.402 31 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 31 S C 1.943 176.560 174.600 0.028 0.000 1.030 31 S CA 1.956 60.166 58.200 0.016 0.000 1.003 31 S CB -0.900 62.302 63.200 0.004 0.000 0.813 31 S HN 0.747 nan 8.310 nan 0.000 0.477 32 S N 0.831 116.552 115.700 0.034 0.000 2.442 32 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 32 S C 1.521 176.135 174.600 0.022 0.000 1.007 32 S CA 0.723 58.930 58.200 0.013 0.000 0.965 32 S CB -0.629 62.589 63.200 0.030 0.000 0.773 32 S HN 0.488 nan 8.310 nan 0.000 0.504 33 F N 1.916 121.834 119.950 -0.053 0.000 2.098 33 F HA 0.133 4.659 4.527 -0.000 0.000 0.294 33 F C 1.799 177.621 175.800 0.037 0.000 1.107 33 F CA 0.919 58.921 58.000 0.003 0.000 1.234 33 F CB -0.413 38.538 39.000 -0.081 0.000 1.002 33 F HN 0.115 nan 8.300 nan 0.000 0.472 34 L N 0.429 121.752 121.223 0.167 0.000 2.042 34 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 34 L C 2.096 178.933 176.870 -0.055 0.000 1.076 34 L CA 1.785 56.673 54.840 0.080 0.000 0.749 34 L CB -1.128 40.977 42.059 0.076 0.000 0.893 34 L HN 0.160 nan 8.230 nan 0.000 0.432 35 D N -0.840 119.493 120.400 -0.111 0.000 2.149 35 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 35 D C 2.031 178.039 176.300 -0.486 0.000 0.972 35 D CA 0.979 54.849 54.000 -0.216 0.000 0.835 35 D CB 0.003 40.712 40.800 -0.153 0.000 0.966 35 D HN 0.501 nan 8.370 nan 0.000 0.476 36 E N -0.276 119.627 120.200 -0.495 0.000 2.153 36 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 36 E C 0.758 176.732 176.600 -1.043 0.000 0.988 36 E CA 0.760 56.701 56.400 -0.764 0.000 0.811 36 E CB 0.027 29.278 29.700 -0.748 0.000 0.746 36 E HN 0.174 nan 8.360 nan 0.000 0.466 37 F N -0.738 118.872 119.950 -0.567 0.000 2.647 37 F HA 0.228 4.755 4.527 -0.000 0.000 0.300 37 F C -0.431 175.285 175.800 -0.141 0.000 1.106 37 F CA -0.365 57.412 58.000 -0.371 0.000 1.313 37 F CB 0.201 38.974 39.000 -0.379 0.000 1.007 37 F HN -0.108 nan 8.300 nan 0.000 0.536 38 F N -0.109 119.838 119.950 -0.004 0.000 3.067 38 F HA -0.267 4.260 4.527 -0.000 0.000 0.279 38 F C -0.111 175.704 175.800 0.024 0.000 0.945 38 F CA -0.132 57.869 58.000 0.001 0.000 0.948 38 F CB -2.127 36.870 39.000 -0.005 0.000 0.898 38 F HN -0.114 nan 8.300 nan 0.000 0.746 39 L N 0.353 121.648 121.223 0.120 0.000 2.322 39 L HA 0.404 4.744 4.340 -0.000 0.000 0.279 39 L C 0.537 177.453 176.870 0.077 0.000 1.036 39 L CA -0.767 54.133 54.840 0.100 0.000 0.807 39 L CB 1.773 43.883 42.059 0.085 0.000 1.226 39 L HN 0.092 nan 8.230 nan 0.000 0.433 40 K N 3.927 124.369 120.400 0.071 0.000 2.253 40 K HA 0.253 4.573 4.320 -0.000 0.000 0.277 40 K C -0.055 176.575 176.600 0.051 0.000 1.053 40 K CA -0.706 55.616 56.287 0.057 0.000 0.892 40 K CB 0.822 33.355 32.500 0.055 0.000 1.102 40 K HN 0.484 nan 8.250 nan 0.000 0.469 41 R N 2.957 123.483 120.500 0.043 0.000 2.494 41 R HA -0.108 4.231 4.340 -0.000 0.000 0.291 41 R C 0.635 176.958 176.300 0.039 0.000 0.953 41 R CA 1.927 58.050 56.100 0.039 0.000 1.098 41 R CB -0.121 30.197 30.300 0.029 0.000 0.911 41 R HN 1.026 nan 8.270 nan 0.000 0.407 42 G N 2.980 111.805 108.800 0.042 0.000 2.241 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 42 G C -0.361 174.569 174.900 0.050 0.000 0.998 42 G CA 0.267 45.393 45.100 0.044 0.000 0.621 42 G HN 0.664 nan 8.290 nan 0.000 0.519 43 D N 1.052 121.483 120.400 0.052 0.000 2.264 43 D HA 0.649 5.289 4.640 -0.000 0.000 0.249 43 D C 0.423 176.760 176.300 0.061 0.000 1.070 43 D CA 0.849 54.882 54.000 0.056 0.000 0.912 43 D CB 1.478 42.309 40.800 0.053 0.000 1.193 43 D HN 0.755 nan 8.370 nan 0.000 0.427 44 A N 1.421 124.281 122.820 0.066 0.000 2.273 44 A HA 0.644 4.964 4.320 -0.000 0.000 0.315 44 A C 0.083 177.705 177.584 0.064 0.000 1.256 44 A CA -0.499 51.581 52.037 0.072 0.000 0.851 44 A CB 0.542 19.592 19.000 0.084 0.000 1.172 44 A HN 0.546 nan 8.150 nan 0.000 0.508 45 T N -0.257 114.327 114.554 0.051 0.000 2.804 45 T HA 0.720 5.070 4.350 -0.000 0.000 0.290 45 T C -0.586 174.128 174.700 0.024 0.000 1.099 45 T CA -0.802 61.315 62.100 0.027 0.000 1.011 45 T CB 0.766 69.648 68.868 0.023 0.000 1.291 45 T HN 0.395 nan 8.240 nan 0.000 0.523 46 L N 1.474 122.695 121.223 -0.003 0.000 2.289 46 L HA 0.642 4.982 4.340 -0.000 0.000 0.285 46 L C 0.961 177.863 176.870 0.053 0.000 1.049 46 L CA -1.272 53.577 54.840 0.015 0.000 0.804 46 L CB 1.215 43.249 42.059 -0.041 0.000 1.195 46 L HN 1.048 nan 8.230 nan 0.000 0.428 47 A N 2.369 125.261 122.820 0.120 0.000 2.567 47 A HA 0.269 4.589 4.320 -0.000 0.000 0.240 47 A C 0.668 178.310 177.584 0.097 0.000 1.053 47 A CA 0.073 52.181 52.037 0.119 0.000 0.755 47 A CB -0.270 18.855 19.000 0.209 0.000 0.978 47 A HN 0.769 nan 8.150 nan 0.000 0.507 48 T N 0.953 115.545 114.554 0.064 0.000 2.847 48 T HA 0.489 4.839 4.350 -0.000 0.000 0.279 48 T C -1.853 172.882 174.700 0.058 0.000 0.984 48 T CA -1.436 60.695 62.100 0.052 0.000 0.988 48 T CB 0.788 69.679 68.868 0.039 0.000 1.040 48 T HN 0.305 nan 8.240 nan 0.000 0.528 49 P HA -0.135 nan 4.420 nan 0.000 0.216 49 P C 1.412 178.745 177.300 0.054 0.000 1.150 49 P CA 1.251 64.377 63.100 0.044 0.000 0.843 49 P CB -0.072 31.645 31.700 0.028 0.000 0.787 50 E N -0.192 120.048 120.200 0.067 0.000 2.478 50 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 50 E C 1.242 177.953 176.600 0.185 0.000 1.046 50 E CA 0.705 57.172 56.400 0.112 0.000 0.870 50 E CB -0.584 29.184 29.700 0.115 0.000 0.818 50 E HN 0.385 nan 8.360 nan 0.000 0.527 51 Q N -0.432 119.450 119.800 0.136 0.000 2.219 51 Q HA 0.196 4.536 4.340 -0.000 0.000 0.209 51 Q C 1.317 177.274 176.000 -0.072 0.000 0.854 51 Q CA -0.318 55.537 55.803 0.086 0.000 0.960 51 Q CB 0.402 29.142 28.738 0.004 0.000 1.116 51 Q HN 0.217 nan 8.270 nan 0.000 0.500 52 M N -0.031 119.570 119.600 0.002 0.000 2.358 52 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 52 M C 2.179 178.469 176.300 -0.016 0.000 1.064 52 M CA 1.413 56.700 55.300 -0.022 0.000 1.093 52 M CB -0.765 31.827 32.600 -0.014 0.000 1.401 52 M HN 0.293 nan 8.290 nan 0.000 0.440 53 R N 0.094 120.604 120.500 0.017 0.000 2.334 53 R HA 0.234 4.574 4.340 -0.000 0.000 0.220 53 R C 1.750 178.010 176.300 -0.066 0.000 0.917 53 R CA 0.282 56.414 56.100 0.054 0.000 1.073 53 R CB -1.568 28.820 30.300 0.148 0.000 1.056 53 R HN 0.525 nan 8.270 nan 0.000 0.506 54 I N -0.384 119.894 120.570 -0.486 0.000 2.286 54 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 54 I C 1.706 177.512 176.117 -0.518 0.000 1.115 54 I CA 1.746 62.447 61.300 -0.998 0.000 1.392 54 I CB 0.065 37.214 38.000 -1.418 0.000 1.065 54 I HN 0.516 nan 8.210 nan 0.000 0.418 55 Y N 0.708 120.946 120.300 -0.104 0.000 2.200 55 Y HA -0.231 4.319 4.550 -0.000 0.000 0.290 55 Y C 3.013 178.924 175.900 0.019 0.000 1.137 55 Y CA 1.416 59.499 58.100 -0.030 0.000 1.163 55 Y CB -0.831 37.601 38.460 -0.046 0.000 0.988 55 Y HN 0.285 nan 8.280 nan 0.000 0.518 56 S N -1.216 114.567 115.700 0.140 0.000 2.383 56 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 56 S C 1.851 176.523 174.600 0.119 0.000 1.026 56 S CA 1.551 59.816 58.200 0.110 0.000 0.981 56 S CB -1.060 62.192 63.200 0.087 0.000 0.818 56 S HN 0.391 nan 8.310 nan 0.000 0.472 57 T N 2.573 117.226 114.554 0.164 0.000 2.915 57 T HA 0.117 4.467 4.350 -0.000 0.000 0.269 57 T C 1.554 176.463 174.700 0.349 0.000 1.071 57 T CA 1.010 63.278 62.100 0.281 0.000 1.132 57 T CB -0.477 68.679 68.868 0.481 0.000 0.878 57 T HN 0.261 nan 8.240 nan 0.000 0.479 58 L N 1.686 123.089 121.223 0.300 0.000 2.275 58 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 58 L C 1.738 178.705 176.870 0.162 0.000 1.119 58 L CA 1.529 56.522 54.840 0.255 0.000 0.790 58 L CB -0.655 41.474 42.059 0.118 0.000 0.919 58 L HN 0.115 nan 8.230 nan 0.000 0.443 59 D N -0.191 120.262 120.400 0.088 0.000 2.182 59 D HA -0.255 4.385 4.640 -0.000 0.000 0.201 59 D C 1.726 177.989 176.300 -0.062 0.000 0.986 59 D CA 1.517 55.530 54.000 0.021 0.000 0.847 59 D CB -0.067 40.743 40.800 0.017 0.000 0.942 59 D HN 0.698 nan 8.370 nan 0.000 0.467 60 Q N -0.476 119.217 119.800 -0.178 0.000 2.515 60 Q HA -0.046 4.294 4.340 -0.000 0.000 0.214 60 Q C 0.340 175.960 176.000 -0.634 0.000 0.971 60 Q CA 0.489 56.056 55.803 -0.393 0.000 0.952 60 Q CB -0.167 28.279 28.738 -0.486 0.000 0.999 60 Q HN 0.205 nan 8.270 nan 0.000 0.524 61 F N 1.078 120.987 119.950 -0.068 0.000 2.735 61 F HA 0.315 4.842 4.527 -0.000 0.000 0.308 61 F C -0.479 175.269 175.800 -0.087 0.000 1.112 61 F CA -1.099 56.838 58.000 -0.105 0.000 1.235 61 F CB -0.039 38.838 39.000 -0.205 0.000 1.027 61 F HN 0.089 nan 8.300 nan 0.000 0.528 62 N N 0.907 119.629 118.700 0.037 0.000 2.642 62 N HA -0.165 4.575 4.740 -0.000 0.000 0.269 62 N C -2.722 172.798 175.510 0.018 0.000 1.073 62 N CA -0.464 52.595 53.050 0.015 0.000 0.748 62 N CB -0.949 37.542 38.487 0.006 0.000 0.894 62 N HN 0.123 nan 8.380 nan 0.000 0.548 63 P HA 0.138 nan 4.420 nan 0.000 0.274 63 P C -0.202 177.089 177.300 -0.016 0.000 1.231 63 P CA 0.107 63.206 63.100 -0.002 0.000 0.790 63 P CB 0.797 32.504 31.700 0.011 0.000 0.951 64 T N 1.326 115.860 114.554 -0.034 0.000 2.794 64 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 64 T C -0.131 174.541 174.700 -0.047 0.000 0.987 64 T CA -0.377 61.699 62.100 -0.040 0.000 0.993 64 T CB 0.406 69.243 68.868 -0.052 0.000 0.939 64 T HN 0.143 nan 8.240 nan 0.000 0.449 65 S N 3.673 119.348 115.700 -0.041 0.000 2.452 65 S HA 0.613 5.083 4.470 -0.000 0.000 0.284 65 S C -0.433 174.136 174.600 -0.051 0.000 1.171 65 S CA -0.706 57.467 58.200 -0.045 0.000 1.064 65 S CB 0.080 63.257 63.200 -0.038 0.000 0.967 65 S HN 0.443 nan 8.310 nan 0.000 0.484 66 L N 4.389 125.575 121.223 -0.061 0.000 2.409 66 L HA 0.548 4.888 4.340 -0.000 0.000 0.262 66 L C -2.475 174.363 176.870 -0.053 0.000 0.992 66 L CA -2.672 52.133 54.840 -0.059 0.000 0.817 66 L CB 2.537 44.546 42.059 -0.083 0.000 1.350 66 L HN 0.357 nan 8.230 nan 0.000 0.411 67 P HA 0.158 nan 4.420 nan 0.000 0.268 67 P C -0.586 176.705 177.300 -0.015 0.000 1.204 67 P CA 0.187 63.261 63.100 -0.042 0.000 0.768 67 P CB 1.509 33.187 31.700 -0.036 0.000 0.842 68 G N 0.343 109.135 108.800 -0.014 0.000 3.135 68 G HA2 0.729 4.689 3.960 -0.000 0.000 0.278 68 G HA3 0.729 4.689 3.960 -0.000 0.000 0.278 68 G C -0.458 174.456 174.900 0.024 0.000 1.302 68 G CA -0.705 44.422 45.100 0.046 0.000 0.880 68 G HN 0.755 nan 8.290 nan 0.000 0.574 69 G N -1.506 107.327 108.800 0.054 0.000 3.067 69 G HA2 0.253 4.213 3.960 -0.000 0.000 0.686 69 G HA3 0.253 4.213 3.960 -0.000 0.000 0.686 69 G C 0.707 175.656 174.900 0.082 0.000 1.119 69 G CA 0.610 45.735 45.100 0.042 0.000 0.790 69 G HN 1.606 nan 8.290 nan 0.000 0.605 70 S N 1.400 117.169 115.700 0.115 0.000 2.365 70 S HA -0.062 4.408 4.470 -0.000 0.000 0.221 70 S C 2.963 177.678 174.600 0.191 0.000 1.037 70 S CA 2.824 61.124 58.200 0.168 0.000 1.060 70 S CB -0.419 62.969 63.200 0.313 0.000 0.974 70 S HN 2.197 nan 8.310 nan 0.000 0.427 71 A N 1.077 124.044 122.820 0.245 0.000 1.933 71 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 71 A C 2.188 179.946 177.584 0.289 0.000 1.175 71 A CA 1.731 53.973 52.037 0.341 0.000 0.628 71 A CB -0.909 18.256 19.000 0.276 0.000 0.814 71 A HN 0.575 nan 8.150 nan 0.000 0.444 72 L N 0.629 121.942 121.223 0.150 0.000 2.046 72 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 72 L C 1.864 178.700 176.870 -0.057 0.000 1.077 72 L CA 2.270 56.998 54.840 -0.186 0.000 0.747 72 L CB -0.948 40.894 42.059 -0.362 0.000 0.896 72 L HN 0.500 nan 8.230 nan 0.000 0.432 73 N N -1.493 117.218 118.700 0.019 0.000 2.120 73 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 73 N C 1.719 177.238 175.510 0.015 0.000 1.024 73 N CA 1.346 54.415 53.050 0.032 0.000 0.852 73 N CB -0.064 38.456 38.487 0.056 0.000 1.003 73 N HN 0.303 nan 8.380 nan 0.000 0.424 74 S N 0.401 116.120 115.700 0.031 0.000 2.368 74 S HA -0.102 4.367 4.470 -0.000 0.000 0.224 74 S C 2.319 176.902 174.600 -0.028 0.000 1.029 74 S CA 1.244 59.425 58.200 -0.031 0.000 0.988 74 S CB -0.256 62.893 63.200 -0.086 0.000 0.838 74 S HN 0.354 nan 8.310 nan 0.000 0.462 75 V N 0.542 120.478 119.914 0.036 0.000 2.667 75 V HA 0.041 4.160 4.120 -0.000 0.000 0.252 75 V C 1.996 178.102 176.094 0.019 0.000 1.065 75 V CA 1.114 63.442 62.300 0.046 0.000 1.083 75 V CB -0.750 31.147 31.823 0.123 0.000 0.692 75 V HN 0.277 nan 8.190 nan 0.000 0.468 76 R N 0.226 120.724 120.500 -0.002 0.000 2.115 76 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 76 R C 2.316 178.612 176.300 -0.007 0.000 1.111 76 R CA 1.421 57.519 56.100 -0.004 0.000 0.976 76 R CB -0.459 29.837 30.300 -0.007 0.000 0.870 76 R HN 0.526 nan 8.270 nan 0.000 0.445 77 V N 0.423 120.325 119.914 -0.019 0.000 2.307 77 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 77 V C 2.349 178.413 176.094 -0.051 0.000 1.045 77 V CA 1.454 63.730 62.300 -0.040 0.000 1.024 77 V CB -0.223 31.565 31.823 -0.059 0.000 0.651 77 V HN 0.090 nan 8.190 nan 0.000 0.449 78 V N -0.076 119.825 119.914 -0.021 0.000 2.332 78 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 78 V C 2.469 178.569 176.094 0.010 0.000 1.055 78 V CA 2.335 64.647 62.300 0.020 0.000 1.038 78 V CB -0.728 31.128 31.823 0.055 0.000 0.651 78 V HN 0.581 nan 8.190 nan 0.000 0.450 79 Q N 0.908 120.716 119.800 0.012 0.000 2.084 79 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 79 Q C 2.213 178.204 176.000 -0.015 0.000 0.978 79 Q CA 2.161 57.973 55.803 0.015 0.000 0.844 79 Q CB -0.463 28.291 28.738 0.027 0.000 0.898 79 Q HN 0.625 nan 8.270 nan 0.000 0.426 80 K N -0.478 119.903 120.400 -0.031 0.000 2.057 80 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 80 K C 1.910 178.447 176.600 -0.106 0.000 1.049 80 K CA 1.409 57.670 56.287 -0.043 0.000 0.931 80 K CB -0.166 32.322 32.500 -0.021 0.000 0.714 80 K HN 0.324 nan 8.250 nan 0.000 0.440 81 L N 0.584 121.684 121.223 -0.206 0.000 2.156 81 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 81 L C 2.231 178.927 176.870 -0.291 0.000 1.095 81 L CA 0.694 55.265 54.840 -0.448 0.000 0.770 81 L CB -0.183 41.229 42.059 -1.079 0.000 0.914 81 L HN 0.216 nan 8.230 nan 0.000 0.439 82 L N -1.183 119.989 121.223 -0.084 0.000 2.341 82 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 82 L C 1.705 178.587 176.870 0.021 0.000 1.115 82 L CA 0.394 55.273 54.840 0.066 0.000 0.820 82 L CB -0.100 42.030 42.059 0.117 0.000 0.944 82 L HN 0.255 nan 8.230 nan 0.000 0.452 83 R N -0.992 119.501 120.500 -0.011 0.000 2.299 83 R HA -0.244 4.096 4.340 -0.000 0.000 0.153 83 R C 0.360 176.665 176.300 0.008 0.000 0.885 83 R CA 1.772 57.867 56.100 -0.009 0.000 1.883 83 R CB -1.457 28.832 30.300 -0.019 0.000 0.864 83 R HN 0.264 nan 8.270 nan 0.000 0.666 84 K N 2.839 123.248 120.400 0.015 0.000 2.484 84 K HA 0.087 4.406 4.320 -0.000 0.000 0.280 84 K C -2.401 174.209 176.600 0.018 0.000 1.013 84 K CA -1.029 55.267 56.287 0.015 0.000 1.029 84 K CB 0.239 32.748 32.500 0.015 0.000 0.902 84 K HN 0.000 nan 8.250 nan 0.000 0.481 85 P HA -0.088 nan 4.420 nan 0.000 0.262 85 P C 0.449 177.759 177.300 0.017 0.000 1.182 85 P CA 0.838 63.952 63.100 0.022 0.000 0.761 85 P CB 0.545 32.258 31.700 0.022 0.000 0.795 86 G N 2.312 111.126 108.800 0.023 0.000 2.147 86 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 86 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 86 G C 1.209 176.116 174.900 0.011 0.000 1.005 86 G CA 0.389 45.495 45.100 0.011 0.000 0.713 86 G HN 0.452 nan 8.290 nan 0.000 0.515 87 S N -0.599 115.118 115.700 0.029 0.000 2.428 87 S HA 0.444 4.914 4.470 -0.000 0.000 0.230 87 S C 1.296 175.929 174.600 0.055 0.000 1.014 87 S CA 1.380 59.602 58.200 0.037 0.000 0.957 87 S CB 0.149 63.377 63.200 0.047 0.000 0.784 87 S HN 1.749 nan 8.310 nan 0.000 0.499 88 A N 0.368 123.231 122.820 0.071 0.000 2.414 88 A HA 0.745 5.065 4.320 -0.000 0.000 0.306 88 A C -0.079 177.599 177.584 0.157 0.000 1.054 88 A CA -0.423 51.679 52.037 0.109 0.000 0.724 88 A CB 1.483 20.543 19.000 0.100 0.000 1.267 88 A HN 0.288 nan 8.150 nan 0.000 0.418 89 G N -0.533 108.420 108.800 0.256 0.000 2.453 89 G HA2 0.608 4.568 3.960 -0.000 0.000 0.323 89 G HA3 0.608 4.568 3.960 -0.000 0.000 0.323 89 G C -1.526 173.627 174.900 0.423 0.000 1.198 89 G CA -0.488 44.877 45.100 0.441 0.000 0.959 89 G HN 1.043 nan 8.290 nan 0.000 0.482 90 Y N 0.613 121.063 120.300 0.249 0.000 2.513 90 Y HA 0.703 5.253 4.550 -0.000 0.000 0.340 90 Y C -0.951 174.822 175.900 -0.211 0.000 1.055 90 Y CA -1.153 56.881 58.100 -0.110 0.000 1.020 90 Y CB 2.142 40.535 38.460 -0.111 0.000 1.301 90 Y HN 0.497 nan 8.280 nan 0.000 0.453 91 M N 4.591 123.692 119.600 -0.831 0.000 2.446 91 M HA 0.717 5.197 4.480 -0.000 0.000 0.294 91 M C -0.578 174.990 176.300 -1.220 0.000 1.158 91 M CA -0.667 54.225 55.300 -0.679 0.000 0.899 91 M CB 2.558 35.042 32.600 -0.193 0.000 1.687 91 M HN 0.911 nan 8.290 nan 0.000 0.455 92 G N 1.111 109.347 108.800 -0.939 0.000 2.548 92 G HA2 0.793 4.753 3.960 -0.000 0.000 0.301 92 G HA3 0.793 4.753 3.960 -0.000 0.000 0.301 92 G C -2.348 172.324 174.900 -0.380 0.000 1.349 92 G CA -0.554 43.913 45.100 -1.055 0.000 0.792 92 G HN 0.835 nan 8.290 nan 0.000 0.481 93 A N -0.404 122.338 122.820 -0.129 0.000 2.337 93 A HA 0.893 5.213 4.320 -0.000 0.000 0.329 93 A C -0.093 177.528 177.584 0.062 0.000 1.146 93 A CA -0.590 51.514 52.037 0.112 0.000 0.800 93 A CB 0.732 19.854 19.000 0.203 0.000 1.220 93 A HN 1.666 nan 8.150 nan 0.000 0.472 94 I N -0.987 119.615 120.570 0.052 0.000 3.239 94 I HA 0.928 5.097 4.170 -0.000 0.000 0.314 94 I C 0.377 176.485 176.117 -0.014 0.000 1.126 94 I CA -1.181 60.094 61.300 -0.042 0.000 0.973 94 I CB 1.892 39.796 38.000 -0.159 0.000 1.252 94 I HN 0.651 nan 8.210 nan 0.000 0.463 95 G N 0.650 109.426 108.800 -0.039 0.000 2.535 95 G HA2 0.339 4.299 3.960 -0.000 0.000 0.303 95 G HA3 0.339 4.299 3.960 -0.000 0.000 0.303 95 G C -0.462 174.429 174.900 -0.014 0.000 1.237 95 G CA -0.172 44.918 45.100 -0.017 0.000 0.986 95 G HN 0.866 nan 8.290 nan 0.000 0.494 96 D N -0.609 119.789 120.400 -0.003 0.000 2.706 96 D HA 0.115 4.755 4.640 -0.000 0.000 0.236 96 D C -0.330 175.967 176.300 -0.006 0.000 1.231 96 D CA -0.511 53.490 54.000 0.002 0.000 0.828 96 D CB -0.013 40.794 40.800 0.011 0.000 1.015 96 D HN 0.302 nan 8.370 nan 0.000 0.484 97 D N -1.474 118.915 120.400 -0.019 0.000 2.442 97 D HA 0.305 4.945 4.640 -0.000 0.000 0.254 97 D C -1.854 174.428 176.300 -0.030 0.000 1.069 97 D CA -2.131 51.856 54.000 -0.022 0.000 1.017 97 D CB 0.510 41.294 40.800 -0.026 0.000 1.172 97 D HN -0.257 nan 8.370 nan 0.000 0.561 98 P HA -0.122 nan 4.420 nan 0.000 0.215 98 P C 1.447 178.720 177.300 -0.045 0.000 1.153 98 P CA 1.446 64.529 63.100 -0.028 0.000 0.853 98 P CB 0.152 31.840 31.700 -0.021 0.000 0.788 99 R N -0.209 120.258 120.500 -0.055 0.000 2.105 99 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 99 R C 2.267 178.501 176.300 -0.109 0.000 1.135 99 R CA 1.953 58.007 56.100 -0.077 0.000 0.967 99 R CB -1.164 29.085 30.300 -0.085 0.000 0.861 99 R HN 0.179 nan 8.270 nan 0.000 0.442 100 G N 0.094 108.828 108.800 -0.110 0.000 2.402 100 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 100 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 100 G C 1.275 176.083 174.900 -0.153 0.000 1.162 100 G CA 0.187 45.192 45.100 -0.159 0.000 0.777 100 G HN 0.282 nan 8.290 nan 0.000 0.539 101 Q N 0.138 119.888 119.800 -0.084 0.000 2.119 101 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 101 Q C 2.985 178.952 176.000 -0.055 0.000 0.972 101 Q CA 0.847 56.620 55.803 -0.050 0.000 0.847 101 Q CB -0.522 28.202 28.738 -0.023 0.000 0.903 101 Q HN 0.404 nan 8.270 nan 0.000 0.433 102 V N 1.293 121.168 119.914 -0.065 0.000 2.261 102 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 102 V C 2.398 178.445 176.094 -0.077 0.000 1.047 102 V CA 1.621 63.886 62.300 -0.058 0.000 1.015 102 V CB -0.711 31.077 31.823 -0.058 0.000 0.642 102 V HN 0.245 nan 8.190 nan 0.000 0.446 103 L N 0.537 121.680 121.223 -0.133 0.000 2.012 103 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 103 L C 2.437 179.209 176.870 -0.164 0.000 1.073 103 L CA 2.399 57.130 54.840 -0.182 0.000 0.748 103 L CB -0.833 41.043 42.059 -0.305 0.000 0.891 103 L HN 0.312 nan 8.230 nan 0.000 0.431 104 K N 0.174 120.460 120.400 -0.191 0.000 2.032 104 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 104 K C 1.945 178.607 176.600 0.102 0.000 1.048 104 K CA 2.069 58.370 56.287 0.024 0.000 0.927 104 K CB -0.359 32.179 32.500 0.064 0.000 0.712 104 K HN 0.556 nan 8.250 nan 0.000 0.441 105 E N 0.097 120.320 120.200 0.038 0.000 2.110 105 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 105 E C 2.060 178.683 176.600 0.039 0.000 0.988 105 E CA 1.267 57.693 56.400 0.043 0.000 0.804 105 E CB -0.160 29.552 29.700 0.020 0.000 0.745 105 E HN 0.292 nan 8.360 nan 0.000 0.458 106 L N 0.327 121.561 121.223 0.019 0.000 2.131 106 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 106 L C 2.528 179.421 176.870 0.039 0.000 1.092 106 L CA 0.713 55.562 54.840 0.015 0.000 0.759 106 L CB -0.336 41.717 42.059 -0.010 0.000 0.903 106 L HN 0.293 nan 8.230 nan 0.000 0.435 107 C N -0.475 118.868 119.300 0.072 0.000 2.486 107 C HA -0.096 4.364 4.460 -0.000 0.000 0.279 107 C C 2.403 177.451 174.990 0.097 0.000 1.302 107 C CA 0.215 59.293 59.018 0.101 0.000 1.720 107 C CB -0.620 27.244 27.740 0.207 0.000 2.030 107 C HN 0.522 nan 8.230 nan 0.000 0.490 108 D N 0.930 121.397 120.400 0.111 0.000 2.149 108 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 108 D C 2.109 178.449 176.300 0.066 0.000 0.990 108 D CA 1.094 55.149 54.000 0.092 0.000 0.839 108 D CB -0.491 40.365 40.800 0.093 0.000 0.948 108 D HN 0.546 nan 8.370 nan 0.000 0.460 109 K N 0.931 121.365 120.400 0.056 0.000 2.152 109 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 109 K C 1.300 177.927 176.600 0.046 0.000 1.048 109 K CA 1.215 57.528 56.287 0.044 0.000 0.933 109 K CB 0.090 32.611 32.500 0.035 0.000 0.721 109 K HN 0.139 nan 8.250 nan 0.000 0.447 110 E N -1.149 119.080 120.200 0.048 0.000 2.479 110 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 110 E C 0.667 177.293 176.600 0.044 0.000 1.049 110 E CA 0.361 56.788 56.400 0.046 0.000 0.870 110 E CB 0.518 30.243 29.700 0.041 0.000 0.944 110 E HN 0.603 nan 8.360 nan 0.000 0.492 111 G N 1.881 110.710 108.800 0.049 0.000 2.159 111 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 111 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 111 G C 0.064 174.995 174.900 0.052 0.000 0.977 111 G CA 0.173 45.301 45.100 0.047 0.000 0.652 111 G HN 0.229 nan 8.290 nan 0.000 0.531 112 L N 1.363 122.621 121.223 0.059 0.000 2.426 112 L HA 0.689 5.029 4.340 -0.000 0.000 0.271 112 L C 0.822 177.748 176.870 0.093 0.000 1.169 112 L CA 0.395 55.277 54.840 0.069 0.000 0.836 112 L CB 0.824 42.917 42.059 0.056 0.000 1.112 112 L HN 0.782 nan 8.230 nan 0.000 0.465 113 A N 3.521 126.413 122.820 0.120 0.000 2.269 113 A HA 0.631 4.951 4.320 -0.000 0.000 0.302 113 A C -0.062 177.714 177.584 0.320 0.000 1.266 113 A CA 0.180 52.321 52.037 0.174 0.000 0.894 113 A CB -0.233 18.809 19.000 0.071 0.000 1.147 113 A HN 0.816 nan 8.150 nan 0.000 0.537 114 T N 0.053 114.751 114.554 0.239 0.000 2.903 114 T HA 0.732 5.082 4.350 -0.000 0.000 0.299 114 T C -0.638 173.967 174.700 -0.158 0.000 1.093 114 T CA -0.866 61.217 62.100 -0.028 0.000 1.002 114 T CB 1.660 70.204 68.868 -0.540 0.000 1.127 114 T HN 0.682 nan 8.240 nan 0.000 0.488 115 R N 1.739 121.957 120.500 -0.470 0.000 2.521 115 R HA 0.456 4.796 4.340 -0.000 0.000 0.295 115 R C -1.744 174.348 176.300 -0.346 0.000 1.183 115 R CA -0.722 55.152 56.100 -0.376 0.000 0.957 115 R CB 0.669 30.651 30.300 -0.532 0.000 1.171 115 R HN 0.692 nan 8.270 nan 0.000 0.494 116 F N 4.809 124.769 119.950 0.017 0.000 2.391 116 F HA 0.389 4.916 4.527 -0.000 0.000 0.359 116 F C 0.743 176.563 175.800 0.032 0.000 1.122 116 F CA -0.769 57.240 58.000 0.016 0.000 1.120 116 F CB 1.475 40.492 39.000 0.028 0.000 1.142 116 F HN 0.190 nan 8.300 nan 0.000 0.483 117 M N 4.447 124.188 119.600 0.235 0.000 2.146 117 M HA 0.232 4.712 4.480 -0.000 0.000 0.352 117 M C -0.607 175.790 176.300 0.162 0.000 1.343 117 M CA -0.523 54.893 55.300 0.193 0.000 1.115 117 M CB 0.857 33.606 32.600 0.249 0.000 1.657 117 M HN 0.215 nan 8.290 nan 0.000 0.471 118 V N 3.509 123.494 119.914 0.118 0.000 2.488 118 V HA 0.340 4.460 4.120 -0.000 0.000 0.277 118 V C 0.431 176.564 176.094 0.065 0.000 1.046 118 V CA -0.460 61.889 62.300 0.081 0.000 0.986 118 V CB 1.029 32.891 31.823 0.065 0.000 0.989 118 V HN 0.916 nan 8.190 nan 0.000 0.475 119 A N 7.893 130.744 122.820 0.052 0.000 2.322 119 A HA 0.712 5.032 4.320 -0.000 0.000 0.327 119 A C -2.521 175.081 177.584 0.029 0.000 1.394 119 A CA -1.745 50.316 52.037 0.041 0.000 0.921 119 A CB 0.332 19.356 19.000 0.042 0.000 1.153 119 A HN 0.656 nan 8.150 nan 0.000 0.523 120 P HA 0.227 nan 4.420 nan 0.000 0.264 120 P C 1.218 178.529 177.300 0.019 0.000 1.183 120 P CA 1.942 65.054 63.100 0.021 0.000 0.763 120 P CB 0.775 32.487 31.700 0.020 0.000 0.807 121 G N 1.516 110.326 108.800 0.016 0.000 2.205 121 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 121 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 121 G C 0.065 174.977 174.900 0.020 0.000 0.980 121 G CA -0.122 44.988 45.100 0.017 0.000 0.632 121 G HN 0.586 nan 8.290 nan 0.000 0.533 122 Q N 0.316 120.127 119.800 0.019 0.000 2.248 122 Q HA 0.623 4.963 4.340 -0.000 0.000 0.263 122 Q C 0.164 176.173 176.000 0.014 0.000 1.007 122 Q CA -0.072 55.745 55.803 0.022 0.000 0.877 122 Q CB 1.760 30.509 28.738 0.019 0.000 1.315 122 Q HN 0.552 nan 8.270 nan 0.000 0.454 123 S N -0.094 115.619 115.700 0.022 0.000 2.525 123 S HA 0.384 4.854 4.470 -0.000 0.000 0.290 123 S C -0.050 174.537 174.600 -0.021 0.000 1.152 123 S CA -0.794 57.409 58.200 0.004 0.000 1.072 123 S CB 1.418 64.631 63.200 0.022 0.000 1.027 123 S HN 0.452 nan 8.310 nan 0.000 0.500 124 T N 2.770 117.290 114.554 -0.055 0.000 2.940 124 T HA 0.374 4.724 4.350 -0.000 0.000 0.309 124 T C 1.079 175.717 174.700 -0.103 0.000 1.056 124 T CA 0.367 62.413 62.100 -0.090 0.000 1.137 124 T CB 0.062 68.856 68.868 -0.123 0.000 0.976 124 T HN 0.945 nan 8.240 nan 0.000 0.547 125 G N 1.028 109.762 108.800 -0.111 0.000 2.391 125 G HA2 0.381 4.341 3.960 -0.000 0.000 0.234 125 G HA3 0.381 4.341 3.960 -0.000 0.000 0.234 125 G C -0.566 174.249 174.900 -0.142 0.000 1.284 125 G CA -0.273 44.753 45.100 -0.123 0.000 0.873 125 G HN 0.704 nan 8.290 nan 0.000 0.549 126 V N 2.573 122.382 119.914 -0.175 0.000 2.971 126 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 126 V C -0.869 175.153 176.094 -0.119 0.000 1.130 126 V CA -0.911 61.259 62.300 -0.217 0.000 0.964 126 V CB 1.865 33.417 31.823 -0.451 0.000 1.029 126 V HN 1.133 nan 8.190 nan 0.000 0.427 127 C N 6.346 125.651 119.300 0.008 0.000 2.397 127 C HA 0.872 5.332 4.460 -0.000 0.000 0.325 127 C C 0.440 175.542 174.990 0.188 0.000 1.201 127 C CA -0.029 59.068 59.018 0.132 0.000 1.377 127 C CB 0.306 28.097 27.740 0.086 0.000 2.038 127 C HN 1.429 nan 8.230 nan 0.000 0.457 128 A N 5.489 128.479 122.820 0.283 0.000 2.350 128 A HA 0.555 4.875 4.320 -0.000 0.000 0.293 128 A C -0.202 177.424 177.584 0.070 0.000 1.231 128 A CA -0.143 51.986 52.037 0.154 0.000 0.883 128 A CB 0.171 19.194 19.000 0.039 0.000 1.133 128 A HN 1.047 nan 8.150 nan 0.000 0.533 129 V N 5.603 125.532 119.914 0.025 0.000 2.284 129 V HA 0.171 4.291 4.120 -0.000 0.000 0.260 129 V C -0.051 176.017 176.094 -0.044 0.000 1.084 129 V CA -0.012 62.289 62.300 0.002 0.000 0.894 129 V CB 0.020 31.807 31.823 -0.059 0.000 1.119 129 V HN 0.706 nan 8.190 nan 0.000 0.484 130 L N 5.988 127.192 121.223 -0.032 0.000 2.260 130 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 130 L C -0.147 176.682 176.870 -0.068 0.000 1.057 130 L CA -0.172 54.619 54.840 -0.083 0.000 0.811 130 L CB 0.851 42.886 42.059 -0.041 0.000 1.184 130 L HN 0.426 nan 8.230 nan 0.000 0.429 131 I N 3.739 124.246 120.570 -0.106 0.000 2.304 131 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 131 I C -0.225 175.839 176.117 -0.088 0.000 1.018 131 I CA -0.036 61.218 61.300 -0.077 0.000 1.260 131 I CB 1.158 39.111 38.000 -0.079 0.000 1.390 131 I HN 0.623 nan 8.210 nan 0.000 0.475 132 N N 5.142 123.811 118.700 -0.052 0.000 2.503 132 N HA 0.175 4.915 4.740 -0.000 0.000 0.287 132 N C -1.144 174.353 175.510 -0.022 0.000 1.096 132 N CA -0.437 52.585 53.050 -0.047 0.000 0.936 132 N CB 1.243 39.706 38.487 -0.040 0.000 1.570 132 N HN 0.525 nan 8.380 nan 0.000 0.504 133 E N 2.476 122.663 120.200 -0.021 0.000 2.230 133 E HA -0.292 4.058 4.350 -0.000 0.000 0.206 133 E C -0.085 176.513 176.600 -0.003 0.000 1.309 133 E CA 0.855 57.249 56.400 -0.009 0.000 0.697 133 E CB -1.434 28.264 29.700 -0.004 0.000 1.146 133 E HN 0.951 nan 8.360 nan 0.000 0.363 134 K N -3.430 116.966 120.400 -0.006 0.000 3.104 134 K HA -0.285 4.035 4.320 -0.000 0.000 0.285 134 K C -0.106 176.499 176.600 0.007 0.000 1.136 134 K CA 2.669 58.957 56.287 0.001 0.000 0.842 134 K CB -2.621 29.882 32.500 0.005 0.000 1.217 134 K HN 1.073 nan 8.250 nan 0.000 0.467 135 E N -0.011 120.192 120.200 0.006 0.000 2.238 135 E HA 0.790 5.139 4.350 -0.000 0.000 0.267 135 E C -0.499 176.111 176.600 0.017 0.000 0.887 135 E CA -0.835 55.575 56.400 0.016 0.000 0.769 135 E CB 1.108 30.819 29.700 0.017 0.000 1.187 135 E HN 0.533 nan 8.360 nan 0.000 0.416 136 R N 0.551 121.073 120.500 0.036 0.000 2.338 136 R HA 0.599 4.939 4.340 -0.000 0.000 0.317 136 R C -0.769 175.564 176.300 0.055 0.000 0.968 136 R CA -0.399 55.730 56.100 0.048 0.000 0.849 136 R CB 1.676 32.032 30.300 0.093 0.000 1.128 136 R HN 0.538 nan 8.270 nan 0.000 0.448 137 T N 4.434 119.016 114.554 0.046 0.000 2.786 137 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 137 T C -0.789 173.947 174.700 0.061 0.000 0.992 137 T CA -0.607 61.526 62.100 0.054 0.000 0.954 137 T CB 0.799 69.697 68.868 0.051 0.000 0.934 137 T HN 0.049 nan 8.240 nan 0.000 0.440 138 L N 2.492 123.760 121.223 0.074 0.000 2.317 138 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 138 L C -0.161 176.753 176.870 0.073 0.000 1.024 138 L CA -0.544 54.346 54.840 0.084 0.000 0.810 138 L CB 1.647 43.771 42.059 0.110 0.000 1.240 138 L HN 0.769 nan 8.230 nan 0.000 0.427 139 C N 2.160 121.508 119.300 0.081 0.000 2.478 139 C HA 0.708 5.168 4.460 -0.000 0.000 0.334 139 C C -0.098 175.003 174.990 0.184 0.000 1.106 139 C CA -0.219 58.848 59.018 0.082 0.000 1.363 139 C CB 0.154 27.888 27.740 -0.010 0.000 1.941 139 C HN 0.904 nan 8.230 nan 0.000 0.436 140 T N 3.786 118.431 114.554 0.152 0.000 2.867 140 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 140 T C -0.999 173.811 174.700 0.182 0.000 1.000 140 T CA 0.017 62.206 62.100 0.149 0.000 1.042 140 T CB 0.909 69.797 68.868 0.032 0.000 0.973 140 T HN 0.734 nan 8.240 nan 0.000 0.465 141 H N 2.534 121.619 119.070 0.026 0.000 2.762 141 H HA 0.432 4.987 4.556 -0.000 0.000 0.310 141 H C 0.583 175.862 175.328 -0.082 0.000 1.004 141 H CA -0.691 55.344 56.048 -0.020 0.000 1.267 141 H CB 0.257 29.976 29.762 -0.071 0.000 1.437 141 H HN 0.496 nan 8.280 nan 0.000 0.498 142 L N 3.927 124.922 121.223 -0.379 0.000 2.083 142 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 142 L C 2.055 178.735 176.870 -0.316 0.000 1.083 142 L CA 1.054 55.725 54.840 -0.282 0.000 0.752 142 L CB -0.745 41.202 42.059 -0.185 0.000 0.899 142 L HN 0.983 nan 8.230 nan 0.000 0.433 143 G N 0.217 108.686 108.800 -0.551 0.000 2.672 143 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.324 143 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.324 143 G C 1.101 175.933 174.900 -0.114 0.000 1.286 143 G CA 1.016 45.952 45.100 -0.273 0.000 1.004 143 G HN 0.468 nan 8.290 nan 0.000 0.548 144 A N -1.271 121.516 122.820 -0.055 0.000 2.084 144 A HA -0.050 4.270 4.320 -0.000 0.000 0.221 144 A C 2.688 180.273 177.584 0.002 0.000 1.161 144 A CA 2.732 54.760 52.037 -0.015 0.000 0.653 144 A CB -1.036 17.961 19.000 -0.006 0.000 0.802 144 A HN 1.343 nan 8.150 nan 0.000 0.457 145 C N -1.131 118.153 119.300 -0.026 0.000 2.403 145 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 145 C C 2.857 177.874 174.990 0.045 0.000 1.248 145 C CA 0.772 59.790 59.018 0.000 0.000 1.762 145 C CB -1.681 26.038 27.740 -0.035 0.000 2.014 145 C HN 0.728 nan 8.230 nan 0.000 0.486 146 G N 0.253 109.061 108.800 0.014 0.000 2.509 146 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 146 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 146 G C 1.623 176.553 174.900 0.051 0.000 1.124 146 G CA 1.191 46.310 45.100 0.030 0.000 0.776 146 G HN 0.686 nan 8.290 nan 0.000 0.547 147 S N -0.509 115.229 115.700 0.064 0.000 2.558 147 S HA 0.223 4.693 4.470 -0.000 0.000 0.217 147 S C 0.729 175.386 174.600 0.095 0.000 0.975 147 S CA -0.728 57.509 58.200 0.060 0.000 0.912 147 S CB -0.247 62.985 63.200 0.053 0.000 0.776 147 S HN 0.115 nan 8.310 nan 0.000 0.526 148 F N 4.426 124.360 119.950 -0.027 0.000 2.602 148 F HA 0.350 4.877 4.527 -0.000 0.000 0.385 148 F C 0.362 176.129 175.800 -0.055 0.000 1.063 148 F CA -0.456 57.522 58.000 -0.037 0.000 1.233 148 F CB 0.257 39.227 39.000 -0.049 0.000 1.067 148 F HN 0.024 nan 8.300 nan 0.000 0.564 149 R N 7.001 127.058 120.500 -0.739 0.000 2.502 149 R HA 0.259 4.599 4.340 -0.000 0.000 0.298 149 R C -1.413 174.344 176.300 -0.904 0.000 1.018 149 R CA -1.325 54.357 56.100 -0.697 0.000 0.899 149 R CB 1.400 31.518 30.300 -0.304 0.000 1.181 149 R HN 0.689 nan 8.270 nan 0.000 0.444 150 L N 6.085 126.713 121.223 -0.992 0.000 2.628 150 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 150 L C -1.742 174.979 176.870 -0.248 0.000 1.209 150 L CA -0.359 54.099 54.840 -0.638 0.000 0.930 150 L CB 0.031 41.760 42.059 -0.550 0.000 1.183 150 L HN 0.422 nan 8.230 nan 0.000 0.492 151 P HA 0.029 nan 4.420 nan 0.000 0.271 151 P C 0.073 177.458 177.300 0.141 0.000 1.218 151 P CA -0.321 62.798 63.100 0.032 0.000 0.780 151 P CB 0.548 32.286 31.700 0.064 0.000 0.901 152 E N 2.277 122.526 120.200 0.081 0.000 2.267 152 E HA -0.210 4.139 4.350 -0.000 0.000 0.197 152 E C 0.488 177.108 176.600 0.033 0.000 0.998 152 E CA 1.470 57.917 56.400 0.079 0.000 0.830 152 E CB -0.871 28.841 29.700 0.020 0.000 0.751 152 E HN 0.538 nan 8.360 nan 0.000 0.491 153 D N 0.480 120.899 120.400 0.032 0.000 2.427 153 D HA -0.064 4.576 4.640 -0.000 0.000 0.224 153 D C 1.544 177.818 176.300 -0.042 0.000 1.157 153 D CA -0.475 53.498 54.000 -0.046 0.000 0.828 153 D CB -1.146 39.651 40.800 -0.005 0.000 0.974 153 D HN 0.434 nan 8.370 nan 0.000 0.498 154 W N 1.733 122.979 121.300 -0.090 0.000 2.374 154 W HA -0.185 4.475 4.660 -0.000 0.000 0.288 154 W C 0.992 177.394 176.519 -0.196 0.000 1.218 154 W CA 1.662 58.943 57.345 -0.106 0.000 1.245 154 W CB -1.495 27.909 29.460 -0.094 0.000 1.126 154 W HN 0.064 nan 8.180 nan 0.000 0.545 155 T N -1.269 112.500 114.554 -1.307 0.000 2.962 155 T HA -0.141 4.208 4.350 -0.000 0.000 0.270 155 T C 1.567 175.956 174.700 -0.517 0.000 1.088 155 T CA 1.987 63.307 62.100 -1.299 0.000 1.127 155 T CB -0.860 67.081 68.868 -1.545 0.000 0.883 155 T HN 0.091 nan 8.240 nan 0.000 0.493 156 T N 1.192 115.557 114.554 -0.315 0.000 2.851 156 T HA 0.130 4.480 4.350 -0.000 0.000 0.262 156 T C 1.285 175.949 174.700 -0.061 0.000 1.043 156 T CA 0.810 62.825 62.100 -0.140 0.000 1.140 156 T CB -0.543 68.278 68.868 -0.079 0.000 0.872 156 T HN 0.435 nan 8.240 nan 0.000 0.446 157 F N 2.516 122.384 119.950 -0.138 0.000 2.126 157 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 157 F C 2.123 177.875 175.800 -0.080 0.000 1.096 157 F CA 1.108 59.072 58.000 -0.060 0.000 1.255 157 F CB -0.278 38.726 39.000 0.008 0.000 0.997 157 F HN 0.130 nan 8.300 nan 0.000 0.479 158 A N -0.151 122.584 122.820 -0.142 0.000 2.302 158 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 158 A C 1.039 178.558 177.584 -0.109 0.000 1.243 158 A CA 0.110 52.029 52.037 -0.196 0.000 0.856 158 A CB -1.053 17.735 19.000 -0.352 0.000 0.893 158 A HN 0.206 nan 8.150 nan 0.000 0.491 159 S N -0.240 115.386 115.700 -0.122 0.000 2.593 159 S HA 0.330 4.800 4.470 -0.000 0.000 0.300 159 S C 1.567 176.141 174.600 -0.044 0.000 1.267 159 S CA 1.108 59.270 58.200 -0.063 0.000 1.065 159 S CB 0.322 63.480 63.200 -0.071 0.000 0.807 159 S HN 1.575 nan 8.310 nan 0.000 0.499 160 G N 1.916 110.714 108.800 -0.005 0.000 2.284 160 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.230 160 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.230 160 G C 0.213 175.103 174.900 -0.017 0.000 1.021 160 G CA -0.056 45.038 45.100 -0.010 0.000 0.619 160 G HN 1.318 nan 8.290 nan 0.000 0.510 161 A N 0.224 123.022 122.820 -0.037 0.000 2.409 161 A HA 0.747 5.067 4.320 -0.000 0.000 0.262 161 A C 1.167 178.617 177.584 -0.224 0.000 1.113 161 A CA 0.419 52.385 52.037 -0.119 0.000 0.790 161 A CB 0.386 19.312 19.000 -0.124 0.000 1.046 161 A HN 0.789 nan 8.150 nan 0.000 0.496 162 L N 2.490 123.599 121.223 -0.190 0.000 2.731 162 L HA 0.296 4.636 4.340 -0.000 0.000 0.240 162 L C -0.259 176.531 176.870 -0.134 0.000 1.120 162 L CA 0.309 55.095 54.840 -0.090 0.000 0.913 162 L CB 0.023 42.098 42.059 0.026 0.000 1.213 162 L HN 0.600 nan 8.230 nan 0.000 0.515 163 I N 0.073 120.483 120.570 -0.268 0.000 2.355 163 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 163 I C -0.938 175.072 176.117 -0.179 0.000 0.999 163 I CA -0.360 60.895 61.300 -0.073 0.000 1.163 163 I CB 1.208 39.221 38.000 0.021 0.000 1.316 163 I HN -0.156 nan 8.210 nan 0.000 0.454 164 F N 6.020 126.176 119.950 0.344 0.000 2.480 164 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 164 F C -0.458 175.489 175.800 0.244 0.000 1.091 164 F CA -0.814 57.444 58.000 0.429 0.000 0.972 164 F CB 1.569 40.954 39.000 0.641 0.000 1.150 164 F HN 0.280 nan 8.300 nan 0.000 0.467 165 Y N 1.645 122.053 120.300 0.180 0.000 2.492 165 Y HA 0.793 5.343 4.550 -0.000 0.000 0.346 165 Y C -1.472 174.392 175.900 -0.060 0.000 0.997 165 Y CA -1.414 56.653 58.100 -0.054 0.000 1.025 165 Y CB 1.793 40.248 38.460 -0.010 0.000 1.263 165 Y HN 0.796 nan 8.280 nan 0.000 0.454 166 A N 2.927 125.265 122.820 -0.802 0.000 2.520 166 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 166 A C -0.856 176.257 177.584 -0.786 0.000 1.051 166 A CA -0.369 51.300 52.037 -0.613 0.000 0.690 166 A CB 0.927 19.867 19.000 -0.100 0.000 1.281 166 A HN 0.867 nan 8.150 nan 0.000 0.402 167 T N -0.377 113.843 114.554 -0.557 0.000 2.922 167 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 167 T C 1.219 175.768 174.700 -0.250 0.000 1.005 167 T CA 0.068 61.946 62.100 -0.370 0.000 1.061 167 T CB 1.627 70.402 68.868 -0.155 0.000 1.007 167 T HN 1.568 nan 8.240 nan 0.000 0.502 168 A N 0.593 123.236 122.820 -0.296 0.000 2.125 168 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 168 A C 1.829 179.276 177.584 -0.228 0.000 1.156 168 A CA 0.800 52.671 52.037 -0.277 0.000 0.671 168 A CB -1.326 17.478 19.000 -0.327 0.000 0.794 168 A HN 0.971 nan 8.150 nan 0.000 0.459 169 Y N 0.695 120.891 120.300 -0.174 0.000 2.315 169 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 169 Y C 2.973 178.805 175.900 -0.113 0.000 1.154 169 Y CA 1.256 59.291 58.100 -0.108 0.000 1.229 169 Y CB -0.371 38.062 38.460 -0.045 0.000 0.980 169 Y HN 0.548 nan 8.280 nan 0.000 0.540 170 T N -1.868 112.689 114.554 0.006 0.000 3.007 170 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 170 T C 1.490 176.117 174.700 -0.123 0.000 1.107 170 T CA 0.686 62.763 62.100 -0.038 0.000 1.118 170 T CB -0.601 68.232 68.868 -0.058 0.000 0.889 170 T HN 0.355 nan 8.240 nan 0.000 0.506 171 L N 1.998 123.056 121.223 -0.276 0.000 2.362 171 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 171 L C 3.037 179.560 176.870 -0.579 0.000 1.134 171 L CA 1.334 55.835 54.840 -0.565 0.000 0.807 171 L CB -1.028 40.420 42.059 -1.018 0.000 0.927 171 L HN 0.516 nan 8.230 nan 0.000 0.447 172 T N -3.458 110.960 114.554 -0.226 0.000 3.055 172 T HA 0.069 4.419 4.350 -0.000 0.000 0.265 172 T C 1.720 176.456 174.700 0.059 0.000 1.111 172 T CA 0.735 62.875 62.100 0.066 0.000 1.118 172 T CB 0.134 69.126 68.868 0.207 0.000 0.909 172 T HN 0.291 nan 8.240 nan 0.000 0.501 173 A N 0.812 123.637 122.820 0.007 0.000 1.859 173 A HA 0.497 4.817 4.320 -0.000 0.000 0.212 173 A C 1.324 178.906 177.584 -0.003 0.000 1.238 173 A CA 0.977 53.030 52.037 0.027 0.000 0.613 173 A CB -0.170 18.870 19.000 0.066 0.000 0.904 173 A HN 0.568 nan 8.150 nan 0.000 0.457 174 T N -2.461 112.063 114.554 -0.050 0.000 3.393 174 T HA 0.439 4.789 4.350 -0.000 0.000 0.359 174 T C -2.856 171.770 174.700 -0.122 0.000 1.380 174 T CA -0.690 61.368 62.100 -0.070 0.000 1.132 174 T CB 1.637 70.459 68.868 -0.076 0.000 1.284 174 T HN -0.071 nan 8.240 nan 0.000 0.477 175 P HA 0.071 nan 4.420 nan 0.000 0.225 175 P C 1.143 178.356 177.300 -0.145 0.000 1.148 175 P CA 0.695 63.702 63.100 -0.155 0.000 0.779 175 P CB 0.168 31.808 31.700 -0.099 0.000 0.780 176 K N -0.493 119.828 120.400 -0.131 0.000 2.152 176 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 176 K C 1.688 178.171 176.600 -0.196 0.000 1.048 176 K CA 1.417 57.614 56.287 -0.150 0.000 0.933 176 K CB -0.468 31.955 32.500 -0.129 0.000 0.721 176 K HN 0.295 nan 8.250 nan 0.000 0.447 177 N N 0.673 119.248 118.700 -0.207 0.000 2.039 177 N HA -0.161 4.578 4.740 -0.000 0.000 0.193 177 N C 1.938 177.306 175.510 -0.236 0.000 1.044 177 N CA 1.052 53.952 53.050 -0.251 0.000 0.847 177 N CB -0.161 38.211 38.487 -0.191 0.000 1.030 177 N HN 0.145 nan 8.380 nan 0.000 0.422 178 A N 1.205 123.924 122.820 -0.169 0.000 1.933 178 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 178 A C 2.159 179.560 177.584 -0.305 0.000 1.175 178 A CA 1.045 53.001 52.037 -0.135 0.000 0.628 178 A CB -0.744 18.233 19.000 -0.039 0.000 0.814 178 A HN 0.190 nan 8.150 nan 0.000 0.444 179 L N -0.963 120.083 121.223 -0.296 0.000 2.131 179 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 179 L C 2.626 179.273 176.870 -0.372 0.000 1.092 179 L CA 1.696 56.305 54.840 -0.385 0.000 0.759 179 L CB -0.351 41.532 42.059 -0.294 0.000 0.903 179 L HN 0.563 nan 8.230 nan 0.000 0.435 180 E N -0.194 119.837 120.200 -0.281 0.000 2.072 180 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 180 E C 2.229 178.737 176.600 -0.153 0.000 0.982 180 E CA 1.067 57.356 56.400 -0.186 0.000 0.803 180 E CB 0.229 29.821 29.700 -0.179 0.000 0.755 180 E HN 0.249 nan 8.360 nan 0.000 0.453 181 V N 1.181 120.892 119.914 -0.338 0.000 2.307 181 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 181 V C 2.429 178.362 176.094 -0.267 0.000 1.045 181 V CA 1.830 63.961 62.300 -0.282 0.000 1.024 181 V CB -0.716 30.994 31.823 -0.187 0.000 0.651 181 V HN 0.391 nan 8.190 nan 0.000 0.449 182 A N 0.530 122.901 122.820 -0.749 0.000 1.933 182 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 182 A C 2.395 179.788 177.584 -0.319 0.000 1.175 182 A CA 1.825 53.271 52.037 -0.986 0.000 0.628 182 A CB -1.162 16.980 19.000 -1.430 0.000 0.814 182 A HN 0.540 nan 8.150 nan 0.000 0.444 183 G N -1.832 106.811 108.800 -0.262 0.000 2.432 183 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 183 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 183 G C 1.508 176.485 174.900 0.128 0.000 1.135 183 G CA 1.262 46.341 45.100 -0.034 0.000 0.767 183 G HN 0.571 nan 8.290 nan 0.000 0.550 184 Y N 1.872 122.161 120.300 -0.018 0.000 2.220 184 Y HA 0.160 4.710 4.550 -0.000 0.000 0.291 184 Y C 2.782 178.649 175.900 -0.054 0.000 1.129 184 Y CA 0.979 59.072 58.100 -0.010 0.000 1.161 184 Y CB -0.378 38.113 38.460 0.050 0.000 0.997 184 Y HN 0.218 nan 8.280 nan 0.000 0.522 185 A N -0.906 121.841 122.820 -0.122 0.000 2.016 185 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 185 A C 0.674 178.261 177.584 0.006 0.000 1.162 185 A CA 0.521 52.487 52.037 -0.118 0.000 0.662 185 A CB -1.227 17.791 19.000 0.030 0.000 0.812 185 A HN 0.598 nan 8.150 nan 0.000 0.450 186 H N -1.079 117.993 119.070 0.002 0.000 2.928 186 H HA 0.360 4.916 4.556 -0.000 0.000 0.338 186 H C 1.453 176.778 175.328 -0.005 0.000 1.047 186 H CA 1.237 57.305 56.048 0.032 0.000 1.435 186 H CB 0.354 30.174 29.762 0.097 0.000 1.428 186 H HN 0.496 nan 8.280 nan 0.000 0.590 187 G N 3.932 112.352 108.800 -0.634 0.000 2.284 187 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.247 187 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.247 187 G C 0.317 175.108 174.900 -0.182 0.000 1.012 187 G CA 0.207 45.090 45.100 -0.362 0.000 0.618 187 G HN 0.643 nan 8.290 nan 0.000 0.521 188 I N 2.462 122.947 120.570 -0.142 0.000 2.291 188 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 188 I C -0.687 175.395 176.117 -0.057 0.000 1.064 188 I CA -2.118 59.126 61.300 -0.093 0.000 1.269 188 I CB 1.568 39.503 38.000 -0.109 0.000 1.418 188 I HN -0.099 nan 8.210 nan 0.000 0.485 189 P HA -0.233 nan 4.420 nan 0.000 0.219 189 P C 0.701 178.006 177.300 0.009 0.000 1.161 189 P CA 1.576 64.661 63.100 -0.025 0.000 0.909 189 P CB -0.016 31.670 31.700 -0.023 0.000 0.793 190 N N -1.638 117.073 118.700 0.018 0.000 2.276 190 N HA 0.196 4.936 4.740 -0.000 0.000 0.212 190 N C -0.194 175.370 175.510 0.090 0.000 1.127 190 N CA -0.210 52.867 53.050 0.044 0.000 0.834 190 N CB -0.424 38.080 38.487 0.028 0.000 1.014 190 N HN -0.021 nan 8.380 nan 0.000 0.491 191 A N 0.891 123.780 122.820 0.114 0.000 2.260 191 A HA 0.609 4.928 4.320 -0.000 0.000 0.308 191 A C -0.287 177.471 177.584 0.291 0.000 1.254 191 A CA -0.681 51.504 52.037 0.246 0.000 0.874 191 A CB 0.134 19.245 19.000 0.185 0.000 1.153 191 A HN 0.340 nan 8.150 nan 0.000 0.527 192 I N 2.967 123.768 120.570 0.384 0.000 2.354 192 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 192 I C -0.730 175.698 176.117 0.518 0.000 1.007 192 I CA -0.228 61.285 61.300 0.355 0.000 1.167 192 I CB 1.095 39.235 38.000 0.234 0.000 1.320 192 I HN 0.707 nan 8.210 nan 0.000 0.458 193 F N 6.749 126.897 119.950 0.329 0.000 2.410 193 F HA 0.497 5.024 4.527 -0.000 0.000 0.349 193 F C 0.474 176.433 175.800 0.266 0.000 1.117 193 F CA -0.209 57.996 58.000 0.341 0.000 1.104 193 F CB 1.123 40.263 39.000 0.233 0.000 1.122 193 F HN 0.484 nan 8.300 nan 0.000 0.483 194 T N 5.244 119.515 114.554 -0.471 0.000 2.856 194 T HA 0.701 5.051 4.350 -0.000 0.000 0.283 194 T C -1.351 173.081 174.700 -0.447 0.000 1.008 194 T CA -0.823 61.134 62.100 -0.240 0.000 0.997 194 T CB 1.846 70.839 68.868 0.208 0.000 0.992 194 T HN 0.691 nan 8.240 nan 0.000 0.454 195 L N 1.955 123.082 121.223 -0.160 0.000 2.409 195 L HA 0.690 5.030 4.340 -0.000 0.000 0.262 195 L C -1.209 175.729 176.870 0.113 0.000 0.992 195 L CA -0.646 54.123 54.840 -0.119 0.000 0.817 195 L CB 2.331 44.358 42.059 -0.053 0.000 1.350 195 L HN 0.843 nan 8.230 nan 0.000 0.411 196 N N 3.470 122.183 118.700 0.021 0.000 2.362 196 N HA 0.350 5.090 4.740 -0.000 0.000 0.298 196 N C 0.578 175.996 175.510 -0.153 0.000 1.048 196 N CA -0.403 52.678 53.050 0.051 0.000 0.858 196 N CB 1.848 40.377 38.487 0.069 0.000 1.218 196 N HN 0.825 nan 8.380 nan 0.000 0.488 197 L N 2.034 123.135 121.223 -0.204 0.000 2.275 197 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 197 L C 1.372 178.005 176.870 -0.396 0.000 1.119 197 L CA 0.502 55.161 54.840 -0.303 0.000 0.790 197 L CB -0.270 41.553 42.059 -0.392 0.000 0.919 197 L HN 0.668 nan 8.230 nan 0.000 0.443 198 S N -1.317 114.125 115.700 -0.429 0.000 1.885 198 S HA -0.305 4.165 4.470 -0.000 0.000 0.220 198 S C 0.462 174.675 174.600 -0.645 0.000 0.988 198 S CA 1.570 59.327 58.200 -0.738 0.000 1.627 198 S CB -0.863 61.540 63.200 -1.330 0.000 2.182 198 S HN 0.743 nan 8.310 nan 0.000 0.556 199 A N -0.631 121.861 122.820 -0.546 0.000 2.599 199 A HA 0.665 4.985 4.320 -0.000 0.000 0.294 199 A C -2.734 174.630 177.584 -0.367 0.000 1.055 199 A CA -0.626 51.209 52.037 -0.338 0.000 0.683 199 A CB 0.498 19.391 19.000 -0.179 0.000 1.278 199 A HN 0.023 nan 8.150 nan 0.000 0.412 200 P HA -0.147 nan 4.420 nan 0.000 0.216 200 P C 1.332 178.442 177.300 -0.316 0.000 1.150 200 P CA 2.136 64.963 63.100 -0.456 0.000 0.843 200 P CB -0.170 31.078 31.700 -0.753 0.000 0.787 201 F N -1.598 118.251 119.950 -0.168 0.000 2.293 201 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 201 F C 1.744 177.538 175.800 -0.010 0.000 1.086 201 F CA 0.551 58.505 58.000 -0.078 0.000 1.375 201 F CB -1.831 37.157 39.000 -0.021 0.000 1.045 201 F HN -0.116 nan 8.300 nan 0.000 0.516 202 C N 0.635 119.506 119.300 -0.714 0.000 2.440 202 C HA -0.079 4.381 4.460 -0.000 0.000 0.278 202 C C 2.924 177.887 174.990 -0.044 0.000 1.295 202 C CA 0.889 59.715 59.018 -0.320 0.000 1.738 202 C CB -1.068 26.388 27.740 -0.474 0.000 1.987 202 C HN 0.503 nan 8.230 nan 0.000 0.492 203 V N 1.085 120.928 119.914 -0.118 0.000 2.343 203 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 203 V C 2.344 178.443 176.094 0.008 0.000 1.051 203 V CA 2.007 64.294 62.300 -0.022 0.000 1.036 203 V CB -0.640 31.171 31.823 -0.020 0.000 0.654 203 V HN 0.634 nan 8.190 nan 0.000 0.451 204 E N -0.389 119.805 120.200 -0.011 0.000 2.042 204 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 204 E C 2.134 178.692 176.600 -0.070 0.000 0.974 204 E CA 0.745 57.134 56.400 -0.018 0.000 0.806 204 E CB -0.247 29.464 29.700 0.020 0.000 0.769 204 E HN 0.345 nan 8.360 nan 0.000 0.451 205 L N 0.430 121.582 121.223 -0.118 0.000 2.079 205 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 205 L C 0.997 177.512 176.870 -0.592 0.000 1.081 205 L CA 1.778 56.399 54.840 -0.365 0.000 0.752 205 L CB -0.220 41.567 42.059 -0.454 0.000 0.896 205 L HN 0.148 nan 8.230 nan 0.000 0.433 206 Y N -1.428 118.886 120.300 0.023 0.000 2.751 206 Y HA 0.180 4.730 4.550 -0.000 0.000 0.289 206 Y C 1.727 177.643 175.900 0.026 0.000 1.110 206 Y CA -0.324 57.785 58.100 0.016 0.000 1.251 206 Y CB -0.316 38.142 38.460 -0.002 0.000 1.178 206 Y HN 0.090 nan 8.280 nan 0.000 0.540 207 K N 1.034 121.480 120.400 0.077 0.000 2.032 207 K HA -0.280 4.040 4.320 -0.000 0.000 0.218 207 K C 0.935 177.632 176.600 0.161 0.000 1.054 207 K CA 2.635 58.979 56.287 0.094 0.000 0.941 207 K CB -0.066 32.424 32.500 -0.016 0.000 0.720 207 K HN 0.393 nan 8.250 nan 0.000 0.449 208 D N -0.199 120.266 120.400 0.109 0.000 2.123 208 D HA -0.116 4.523 4.640 -0.000 0.000 0.200 208 D C 1.918 178.275 176.300 0.095 0.000 0.976 208 D CA 1.287 55.349 54.000 0.103 0.000 0.831 208 D CB -0.141 40.698 40.800 0.066 0.000 0.974 208 D HN 0.440 nan 8.370 nan 0.000 0.469 209 A N 1.321 124.204 122.820 0.105 0.000 1.930 209 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 209 A C 2.193 179.812 177.584 0.058 0.000 1.175 209 A CA 1.165 53.246 52.037 0.073 0.000 0.627 209 A CB -0.570 18.487 19.000 0.095 0.000 0.815 209 A HN 0.153 nan 8.150 nan 0.000 0.443 210 M N -0.941 118.718 119.600 0.098 0.000 2.175 210 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 210 M C 2.368 178.694 176.300 0.043 0.000 1.063 210 M CA 2.042 57.383 55.300 0.068 0.000 1.119 210 M CB -0.180 32.480 32.600 0.099 0.000 1.377 210 M HN 0.631 nan 8.290 nan 0.000 0.415 211 Q N -0.809 119.029 119.800 0.064 0.000 2.096 211 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 211 Q C 2.024 178.033 176.000 0.015 0.000 0.982 211 Q CA 2.166 57.967 55.803 -0.003 0.000 0.850 211 Q CB -0.140 28.640 28.738 0.070 0.000 0.901 211 Q HN 0.568 nan 8.270 nan 0.000 0.422 212 S N -0.210 115.516 115.700 0.043 0.000 2.368 212 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 212 S C 1.870 176.547 174.600 0.128 0.000 1.029 212 S CA 1.013 59.255 58.200 0.069 0.000 0.988 212 S CB -0.314 62.914 63.200 0.047 0.000 0.838 212 S HN 0.454 nan 8.310 nan 0.000 0.462 213 L N 1.728 122.975 121.223 0.041 0.000 2.046 213 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 213 L C 2.143 179.088 176.870 0.125 0.000 1.077 213 L CA 1.667 56.513 54.840 0.011 0.000 0.747 213 L CB -0.688 41.360 42.059 -0.019 0.000 0.896 213 L HN 0.397 nan 8.230 nan 0.000 0.432 214 L N -1.275 120.001 121.223 0.088 0.000 2.131 214 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 214 L C 2.418 179.341 176.870 0.089 0.000 1.092 214 L CA 0.979 55.868 54.840 0.081 0.000 0.759 214 L CB -0.498 41.559 42.059 -0.004 0.000 0.903 214 L HN 0.322 nan 8.230 nan 0.000 0.435 215 L N -1.113 120.151 121.223 0.068 0.000 2.191 215 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 215 L C 1.653 178.492 176.870 -0.051 0.000 1.103 215 L CA 0.956 55.781 54.840 -0.026 0.000 0.769 215 L CB -0.525 41.453 42.059 -0.134 0.000 0.908 215 L HN 0.370 nan 8.230 nan 0.000 0.438 216 H N -2.091 116.969 119.070 -0.017 0.000 2.517 216 H HA 0.157 4.712 4.556 -0.000 0.000 0.282 216 H C 0.171 175.603 175.328 0.174 0.000 1.023 216 H CA -0.108 55.963 56.048 0.039 0.000 1.169 216 H CB 0.039 29.708 29.762 -0.155 0.000 1.454 216 H HN 0.012 nan 8.280 nan 0.000 0.556 217 T N -0.091 114.656 114.554 0.321 0.000 2.837 217 T HA 0.129 4.479 4.350 -0.000 0.000 0.285 217 T C 0.743 175.591 174.700 0.247 0.000 0.984 217 T CA -0.520 61.822 62.100 0.403 0.000 1.049 217 T CB 1.277 70.335 68.868 0.317 0.000 0.947 217 T HN 0.367 nan 8.240 nan 0.000 0.472 218 N N 1.402 120.244 118.700 0.237 0.000 2.439 218 N HA 0.278 5.018 4.740 -0.000 0.000 0.176 218 N C -0.172 175.362 175.510 0.040 0.000 1.029 218 N CA 0.419 53.551 53.050 0.137 0.000 0.886 218 N CB 0.491 39.076 38.487 0.163 0.000 1.057 218 N HN 0.498 nan 8.380 nan 0.000 0.437 219 I N 1.064 121.613 120.570 -0.034 0.000 2.534 219 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 219 I C -1.606 174.283 176.117 -0.379 0.000 1.077 219 I CA -0.944 60.205 61.300 -0.251 0.000 1.051 219 I CB 2.467 40.240 38.000 -0.378 0.000 1.234 219 I HN -0.087 nan 8.210 nan 0.000 0.425 220 L N 7.164 128.165 121.223 -0.369 0.000 2.313 220 L HA 0.634 4.974 4.340 -0.000 0.000 0.283 220 L C -1.445 175.234 176.870 -0.319 0.000 1.013 220 L CA 0.107 54.798 54.840 -0.247 0.000 0.816 220 L CB 0.997 43.034 42.059 -0.036 0.000 1.236 220 L HN 0.276 nan 8.230 nan 0.000 0.419 221 F N 3.254 123.211 119.950 0.011 0.000 2.458 221 F HA 0.896 5.423 4.527 -0.000 0.000 0.330 221 F C 0.901 176.697 175.800 -0.007 0.000 1.082 221 F CA -0.200 57.825 58.000 0.040 0.000 0.995 221 F CB 2.240 41.250 39.000 0.016 0.000 1.170 221 F HN 0.639 nan 8.300 nan 0.000 0.478 222 G N 1.201 110.183 108.800 0.303 0.000 2.489 222 G HA2 0.364 4.323 3.960 -0.000 0.000 0.291 222 G HA3 0.364 4.323 3.960 -0.000 0.000 0.291 222 G C -2.073 172.974 174.900 0.246 0.000 1.487 222 G CA -1.135 43.996 45.100 0.051 0.000 0.795 222 G HN 0.671 nan 8.290 nan 0.000 0.513 223 N N -0.744 118.026 118.700 0.116 0.000 2.538 223 N HA 0.329 5.069 4.740 -0.000 0.000 0.292 223 N C 0.901 176.549 175.510 0.230 0.000 1.262 223 N CA -0.357 52.769 53.050 0.127 0.000 0.976 223 N CB 0.875 39.382 38.487 0.033 0.000 1.161 223 N HN 0.569 nan 8.380 nan 0.000 0.598 224 E N -0.408 119.879 120.200 0.146 0.000 2.038 224 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 224 E C 1.433 178.143 176.600 0.182 0.000 1.000 224 E CA 1.949 58.441 56.400 0.154 0.000 0.803 224 E CB -0.165 29.588 29.700 0.088 0.000 0.750 224 E HN 0.845 nan 8.360 nan 0.000 0.448 225 E N 1.146 121.435 120.200 0.149 0.000 2.106 225 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 225 E C 1.787 178.526 176.600 0.232 0.000 0.984 225 E CA 1.164 57.676 56.400 0.188 0.000 0.806 225 E CB -0.220 29.578 29.700 0.163 0.000 0.750 225 E HN 0.297 nan 8.360 nan 0.000 0.458 226 E N 0.249 120.515 120.200 0.109 0.000 2.051 226 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 226 E C 1.762 178.362 176.600 -0.000 0.000 0.991 226 E CA 1.231 57.624 56.400 -0.011 0.000 0.799 226 E CB -0.221 29.378 29.700 -0.168 0.000 0.748 226 E HN 0.239 nan 8.360 nan 0.000 0.449 227 F N 0.725 120.709 119.950 0.057 0.000 2.293 227 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 227 F C 2.256 178.092 175.800 0.060 0.000 1.086 227 F CA 0.938 58.964 58.000 0.043 0.000 1.375 227 F CB -0.350 38.652 39.000 0.003 0.000 1.045 227 F HN 0.007 nan 8.300 nan 0.000 0.516 228 A N -0.705 122.265 122.820 0.249 0.000 1.873 228 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 228 A C 2.139 179.772 177.584 0.082 0.000 1.186 228 A CA 1.632 53.761 52.037 0.152 0.000 0.616 228 A CB -1.026 18.040 19.000 0.108 0.000 0.823 228 A HN 0.410 nan 8.150 nan 0.000 0.442 229 H N -1.301 117.811 119.070 0.069 0.000 2.387 229 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 229 H C 2.132 177.485 175.328 0.041 0.000 1.090 229 H CA 1.742 57.813 56.048 0.038 0.000 1.332 229 H CB -0.177 29.593 29.762 0.013 0.000 1.386 229 H HN 0.414 nan 8.280 nan 0.000 0.516 230 L N 1.004 122.332 121.223 0.174 0.000 2.017 230 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 230 L C 2.635 179.631 176.870 0.209 0.000 1.073 230 L CA 1.770 56.721 54.840 0.186 0.000 0.745 230 L CB -0.667 41.459 42.059 0.113 0.000 0.894 230 L HN 0.151 nan 8.230 nan 0.000 0.432 231 A N -0.836 122.088 122.820 0.173 0.000 1.933 231 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 231 A C 2.450 180.091 177.584 0.096 0.000 1.175 231 A CA 2.037 54.157 52.037 0.139 0.000 0.628 231 A CB -0.571 18.498 19.000 0.115 0.000 0.814 231 A HN 0.506 nan 8.150 nan 0.000 0.444 232 K N -0.465 119.970 120.400 0.058 0.000 2.031 232 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 232 K C 1.780 178.373 176.600 -0.011 0.000 1.049 232 K CA 1.341 57.636 56.287 0.013 0.000 0.939 232 K CB -0.193 32.284 32.500 -0.037 0.000 0.717 232 K HN 0.200 nan 8.250 nan 0.000 0.438 233 V N 0.927 120.818 119.914 -0.039 0.000 2.407 233 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 233 V C 1.625 177.536 176.094 -0.305 0.000 1.055 233 V CA 1.577 63.770 62.300 -0.179 0.000 1.049 233 V CB -0.501 31.170 31.823 -0.254 0.000 0.662 233 V HN 0.409 nan 8.190 nan 0.000 0.455 234 H N -0.192 118.900 119.070 0.036 0.000 2.520 234 H HA 0.241 4.797 4.556 -0.000 0.000 0.284 234 H C 0.429 175.775 175.328 0.030 0.000 1.037 234 H CA -0.155 55.912 56.048 0.032 0.000 1.168 234 H CB -0.032 29.752 29.762 0.036 0.000 1.497 234 H HN 0.459 nan 8.280 nan 0.000 0.547 235 N N 1.331 120.086 118.700 0.090 0.000 2.705 235 N HA -0.193 4.547 4.740 -0.000 0.000 0.255 235 N C 1.048 176.606 175.510 0.079 0.000 1.008 235 N CA 0.278 53.369 53.050 0.068 0.000 0.742 235 N CB -1.489 37.028 38.487 0.049 0.000 0.906 235 N HN 0.439 nan 8.380 nan 0.000 0.541 236 L N -1.118 120.161 121.223 0.094 0.000 2.217 236 L HA -0.013 4.326 4.340 -0.000 0.000 0.211 236 L C 1.303 178.204 176.870 0.052 0.000 1.107 236 L CA 0.854 55.739 54.840 0.075 0.000 0.783 236 L CB -0.048 42.062 42.059 0.085 0.000 0.919 236 L HN 0.293 nan 8.230 nan 0.000 0.442 237 V N -4.384 115.565 119.914 0.059 0.000 3.102 237 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 237 V C 0.053 176.181 176.094 0.057 0.000 1.135 237 V CA -1.261 61.075 62.300 0.061 0.000 1.022 237 V CB 1.424 33.303 31.823 0.095 0.000 1.056 237 V HN -0.044 nan 8.190 nan 0.000 0.436 238 A N 1.402 124.253 122.820 0.051 0.000 2.520 238 A HA 0.620 4.940 4.320 -0.000 0.000 0.235 238 A C 1.695 179.300 177.584 0.034 0.000 1.065 238 A CA 0.387 52.446 52.037 0.036 0.000 0.764 238 A CB 0.132 19.149 19.000 0.029 0.000 1.002 238 A HN 2.256 nan 8.150 nan 0.000 0.502 239 A N 1.375 124.208 122.820 0.022 0.000 1.986 239 A HA 0.046 4.365 4.320 -0.000 0.000 0.220 239 A C 2.054 179.642 177.584 0.006 0.000 1.171 239 A CA 2.488 54.533 52.037 0.013 0.000 0.640 239 A CB -1.065 17.939 19.000 0.007 0.000 0.811 239 A HN 1.345 nan 8.150 nan 0.000 0.451 240 E N 0.086 120.290 120.200 0.006 0.000 2.268 240 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 240 E C 1.852 178.443 176.600 -0.014 0.000 0.995 240 E CA 1.518 57.915 56.400 -0.005 0.000 0.836 240 E CB -0.568 29.130 29.700 -0.002 0.000 0.763 240 E HN 0.810 nan 8.360 nan 0.000 0.491 241 K N -0.766 119.640 120.400 0.009 0.000 2.354 241 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 241 K C 2.082 178.698 176.600 0.028 0.000 1.045 241 K CA 0.693 56.986 56.287 0.011 0.000 1.026 241 K CB 0.533 33.099 32.500 0.109 0.000 0.866 241 K HN 0.205 nan 8.250 nan 0.000 0.530 242 T N 1.110 115.693 114.554 0.048 0.000 2.996 242 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 242 T C 1.611 176.312 174.700 0.002 0.000 1.126 242 T CA 1.193 63.328 62.100 0.058 0.000 1.103 242 T CB -0.044 68.839 68.868 0.025 0.000 0.870 242 T HN 0.273 nan 8.240 nan 0.000 0.528 243 A N 0.399 123.184 122.820 -0.057 0.000 2.197 243 A HA 0.628 4.948 4.320 -0.000 0.000 0.210 243 A C 1.269 178.764 177.584 -0.148 0.000 1.180 243 A CA -0.006 51.984 52.037 -0.078 0.000 0.846 243 A CB -0.517 18.447 19.000 -0.060 0.000 0.884 243 A HN 0.522 nan 8.150 nan 0.000 0.487 244 L N -0.030 121.006 121.223 -0.311 0.000 2.503 244 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 244 L C 0.871 177.515 176.870 -0.377 0.000 1.252 244 L CA 0.712 55.265 54.840 -0.478 0.000 0.835 244 L CB -0.695 40.819 42.059 -0.908 0.000 1.099 244 L HN 0.433 nan 8.230 nan 0.000 0.516 245 S N -0.472 115.112 115.700 -0.193 0.000 2.523 245 S HA 0.378 4.848 4.470 -0.000 0.000 0.275 245 S C 1.499 176.161 174.600 0.103 0.000 1.281 245 S CA 0.111 58.296 58.200 -0.025 0.000 1.050 245 S CB 0.614 63.809 63.200 -0.008 0.000 0.937 245 S HN 1.425 nan 8.310 nan 0.000 0.492 246 T N 2.561 117.218 114.554 0.172 0.000 3.113 246 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 246 T C 1.589 176.333 174.700 0.072 0.000 1.143 246 T CA 0.610 62.817 62.100 0.178 0.000 1.090 246 T CB -0.265 68.672 68.868 0.116 0.000 0.922 246 T HN 0.636 nan 8.240 nan 0.000 0.521 247 A N 1.593 124.444 122.820 0.052 0.000 2.168 247 A HA 0.155 4.475 4.320 -0.000 0.000 0.215 247 A C 1.180 178.773 177.584 0.015 0.000 1.152 247 A CA 0.215 52.261 52.037 0.015 0.000 0.716 247 A CB -0.687 18.328 19.000 0.025 0.000 0.794 247 A HN 0.577 nan 8.150 nan 0.000 0.465 248 N N 0.115 118.840 118.700 0.043 0.000 2.414 248 N HA 0.158 4.898 4.740 -0.000 0.000 0.256 248 N C 0.732 176.269 175.510 0.045 0.000 1.029 248 N CA -0.152 52.924 53.050 0.043 0.000 0.948 248 N CB 0.741 39.261 38.487 0.055 0.000 1.102 248 N HN 0.254 nan 8.380 nan 0.000 0.496 249 K N 2.857 123.266 120.400 0.015 0.000 2.015 249 K HA -0.326 3.994 4.320 -0.000 0.000 0.216 249 K C 1.794 178.396 176.600 0.002 0.000 1.052 249 K CA 2.415 58.700 56.287 -0.003 0.000 0.937 249 K CB -0.284 32.212 32.500 -0.007 0.000 0.719 249 K HN 0.684 nan 8.250 nan 0.000 0.446 250 E N 0.607 120.818 120.200 0.020 0.000 2.086 250 E HA -0.307 4.043 4.350 -0.000 0.000 0.200 250 E C 1.806 178.430 176.600 0.041 0.000 1.012 250 E CA 2.198 58.613 56.400 0.024 0.000 0.812 250 E CB -1.277 28.444 29.700 0.034 0.000 0.743 250 E HN 0.722 nan 8.360 nan 0.000 0.453 251 H N 0.013 119.068 119.070 -0.025 0.000 2.353 251 H HA 0.236 4.792 4.556 -0.000 0.000 0.300 251 H C 2.337 177.642 175.328 -0.039 0.000 1.090 251 H CA 2.249 58.282 56.048 -0.024 0.000 1.327 251 H CB -0.467 29.285 29.762 -0.016 0.000 1.383 251 H HN 0.447 nan 8.280 nan 0.000 0.508 252 A N -0.056 122.695 122.820 -0.116 0.000 1.908 252 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 252 A C 2.690 180.142 177.584 -0.220 0.000 1.181 252 A CA 1.815 53.734 52.037 -0.197 0.000 0.627 252 A CB -0.980 17.954 19.000 -0.110 0.000 0.818 252 A HN 0.334 nan 8.150 nan 0.000 0.445 253 V N 0.008 119.836 119.914 -0.142 0.000 2.407 253 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 253 V C 2.512 178.527 176.094 -0.132 0.000 1.055 253 V CA 2.314 64.541 62.300 -0.122 0.000 1.049 253 V CB -0.691 31.088 31.823 -0.072 0.000 0.662 253 V HN 0.821 nan 8.190 nan 0.000 0.455 254 E N 0.062 120.180 120.200 -0.137 0.000 2.106 254 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 254 E C 2.159 178.666 176.600 -0.156 0.000 0.984 254 E CA 1.377 57.707 56.400 -0.116 0.000 0.806 254 E CB 0.020 29.676 29.700 -0.073 0.000 0.750 254 E HN 0.397 nan 8.360 nan 0.000 0.458 255 V N 0.461 120.214 119.914 -0.269 0.000 2.307 255 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 255 V C 2.506 178.485 176.094 -0.191 0.000 1.045 255 V CA 1.628 63.788 62.300 -0.233 0.000 1.024 255 V CB -0.419 31.210 31.823 -0.323 0.000 0.651 255 V HN 0.556 nan 8.190 nan 0.000 0.449 256 C N -0.300 118.833 119.300 -0.279 0.000 2.429 256 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 256 C C 2.986 177.898 174.990 -0.130 0.000 1.262 256 C CA 1.704 60.549 59.018 -0.288 0.000 1.733 256 C CB -1.227 26.334 27.740 -0.299 0.000 2.010 256 C HN 0.628 nan 8.230 nan 0.000 0.483 257 T N 0.322 114.815 114.554 -0.101 0.000 2.777 257 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 257 T C 1.975 176.657 174.700 -0.030 0.000 1.040 257 T CA 1.734 63.801 62.100 -0.055 0.000 1.141 257 T CB -0.546 68.292 68.868 -0.051 0.000 0.868 257 T HN 0.685 nan 8.240 nan 0.000 0.444 258 G N 0.986 109.769 108.800 -0.029 0.000 2.408 258 G HA2 0.009 3.969 3.960 -0.000 0.000 0.217 258 G HA3 0.009 3.969 3.960 -0.000 0.000 0.217 258 G C 1.818 176.731 174.900 0.021 0.000 1.150 258 G CA 0.795 45.895 45.100 0.000 0.000 0.776 258 G HN 0.565 nan 8.290 nan 0.000 0.542 259 A N 0.498 123.341 122.820 0.039 0.000 1.933 259 A HA 0.066 4.385 4.320 -0.000 0.000 0.218 259 A C 2.308 179.925 177.584 0.055 0.000 1.175 259 A CA 1.554 53.646 52.037 0.091 0.000 0.628 259 A CB -0.408 18.737 19.000 0.242 0.000 0.814 259 A HN 0.422 nan 8.150 nan 0.000 0.444 260 L N -0.014 121.226 121.223 0.029 0.000 2.127 260 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 260 L C 2.336 179.214 176.870 0.014 0.000 1.089 260 L CA 2.403 57.255 54.840 0.020 0.000 0.757 260 L CB -0.650 41.412 42.059 0.006 0.000 0.899 260 L HN 0.435 nan 8.230 nan 0.000 0.434 261 R N -0.405 120.100 120.500 0.008 0.000 2.127 261 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 261 R C 2.036 178.332 176.300 -0.006 0.000 1.134 261 R CA 1.614 57.716 56.100 0.003 0.000 0.975 261 R CB -0.716 29.586 30.300 0.003 0.000 0.865 261 R HN 0.515 nan 8.270 nan 0.000 0.447 262 L N -0.251 120.962 121.223 -0.017 0.000 2.275 262 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 262 L C 1.412 178.269 176.870 -0.021 0.000 1.119 262 L CA 0.463 55.274 54.840 -0.048 0.000 0.790 262 L CB -0.215 41.781 42.059 -0.105 0.000 0.919 262 L HN 0.188 nan 8.230 nan 0.000 0.443 263 L N -1.245 119.982 121.223 0.006 0.000 2.316 263 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 263 L C 2.688 179.575 176.870 0.028 0.000 1.070 263 L CA 1.574 56.431 54.840 0.029 0.000 0.820 263 L CB -0.767 41.317 42.059 0.042 0.000 0.992 263 L HN 0.265 nan 8.230 nan 0.000 0.466 264 T N -3.501 111.065 114.554 0.019 0.000 2.978 264 T HA 0.186 4.536 4.350 -0.000 0.000 0.262 264 T C 1.370 176.076 174.700 0.009 0.000 1.063 264 T CA 0.470 62.580 62.100 0.018 0.000 1.140 264 T CB -0.200 68.677 68.868 0.015 0.000 0.886 264 T HN 0.280 nan 8.240 nan 0.000 0.470 265 A N 0.748 123.568 122.820 0.001 0.000 2.832 265 A HA 0.099 4.419 4.320 -0.000 0.000 0.280 265 A C 1.962 179.546 177.584 -0.001 0.000 1.464 265 A CA 1.397 53.431 52.037 -0.005 0.000 0.804 265 A CB -2.318 16.674 19.000 -0.013 0.000 1.020 265 A HN 2.151 nan 8.150 nan 0.000 0.563 266 G N -2.612 106.189 108.800 0.002 0.000 2.245 266 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 266 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 266 G C 0.151 175.053 174.900 0.003 0.000 0.985 266 G CA 1.191 46.293 45.100 0.003 0.000 0.625 266 G HN 1.374 nan 8.290 nan 0.000 0.536 267 Q N -0.193 119.609 119.800 0.005 0.000 2.260 267 Q HA 0.566 4.906 4.340 -0.000 0.000 0.238 267 Q C -0.321 175.683 176.000 0.006 0.000 0.948 267 Q CA -0.462 55.344 55.803 0.005 0.000 0.895 267 Q CB 1.092 29.834 28.738 0.007 0.000 1.218 267 Q HN 0.261 nan 8.270 nan 0.000 0.470 268 N N 0.210 118.912 118.700 0.003 0.000 2.352 268 N HA 0.334 5.073 4.740 -0.000 0.000 0.291 268 N C -1.474 174.035 175.510 -0.001 0.000 1.040 268 N CA -0.185 52.867 53.050 0.003 0.000 0.864 268 N CB 1.652 40.141 38.487 0.003 0.000 1.440 268 N HN 0.679 nan 8.380 nan 0.000 0.483 269 T N -1.014 113.538 114.554 -0.003 0.000 2.645 269 T HA 0.380 4.730 4.350 -0.000 0.000 0.273 269 T C 0.825 175.522 174.700 -0.006 0.000 0.960 269 T CA -0.049 62.045 62.100 -0.011 0.000 1.051 269 T CB 0.425 69.277 68.868 -0.027 0.000 1.366 269 T HN 0.330 nan 8.240 nan 0.000 0.536 270 S N -0.457 115.237 115.700 -0.010 0.000 2.558 270 S HA 0.422 4.892 4.470 -0.000 0.000 0.217 270 S C 1.064 175.666 174.600 0.003 0.000 0.975 270 S CA -0.128 58.070 58.200 -0.003 0.000 0.912 270 S CB -0.873 62.323 63.200 -0.006 0.000 0.776 270 S HN 1.112 nan 8.310 nan 0.000 0.526 271 A N 1.874 124.692 122.820 -0.002 0.000 2.407 271 A HA 0.507 4.827 4.320 -0.000 0.000 0.248 271 A C 0.529 178.130 177.584 0.029 0.000 1.082 271 A CA -0.252 51.791 52.037 0.010 0.000 0.785 271 A CB -0.178 18.817 19.000 -0.009 0.000 1.020 271 A HN 0.358 nan 8.150 nan 0.000 0.489 272 T N 3.275 117.857 114.554 0.047 0.000 2.916 272 T HA 0.313 4.663 4.350 -0.000 0.000 0.303 272 T C -0.098 174.637 174.700 0.059 0.000 1.025 272 T CA 0.260 62.394 62.100 0.057 0.000 1.142 272 T CB 0.099 69.011 68.868 0.073 0.000 0.947 272 T HN 0.455 nan 8.240 nan 0.000 0.544 273 K N 3.160 123.591 120.400 0.050 0.000 2.668 273 K HA 0.513 4.833 4.320 -0.000 0.000 0.246 273 K C -1.420 175.202 176.600 0.037 0.000 0.976 273 K CA -0.650 55.663 56.287 0.044 0.000 0.902 273 K CB 2.033 34.556 32.500 0.040 0.000 1.172 273 K HN 0.435 nan 8.250 nan 0.000 0.452 274 L N 1.886 123.118 121.223 0.014 0.000 2.482 274 L HA 0.539 4.879 4.340 -0.000 0.000 0.263 274 L C -1.697 175.139 176.870 -0.056 0.000 0.957 274 L CA -0.712 54.128 54.840 0.001 0.000 0.836 274 L CB 2.300 44.367 42.059 0.014 0.000 1.324 274 L HN 0.251 nan 8.230 nan 0.000 0.406 275 V N 4.950 124.845 119.914 -0.030 0.000 2.448 275 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 275 V C -0.763 175.299 176.094 -0.054 0.000 1.025 275 V CA -0.612 61.674 62.300 -0.024 0.000 0.859 275 V CB 1.938 33.770 31.823 0.015 0.000 0.988 275 V HN 0.532 nan 8.190 nan 0.000 0.431 276 V N 5.881 125.771 119.914 -0.041 0.000 2.444 276 V HA 0.503 4.623 4.120 -0.000 0.000 0.294 276 V C -0.171 175.977 176.094 0.089 0.000 1.022 276 V CA -0.438 61.872 62.300 0.016 0.000 0.850 276 V CB 1.727 33.590 31.823 0.067 0.000 0.992 276 V HN 0.894 nan 8.190 nan 0.000 0.426 277 M N 5.506 125.052 119.600 -0.090 0.000 2.114 277 M HA 0.462 4.942 4.480 -0.000 0.000 0.332 277 M C 0.137 176.383 176.300 -0.089 0.000 1.014 277 M CA -0.299 54.939 55.300 -0.103 0.000 0.956 277 M CB 1.526 33.851 32.600 -0.459 0.000 1.551 277 M HN 0.857 nan 8.290 nan 0.000 0.427 278 T N 2.630 117.126 114.554 -0.098 0.000 2.897 278 T HA 0.499 4.849 4.350 -0.000 0.000 0.294 278 T C 0.020 174.649 174.700 -0.118 0.000 1.004 278 T CA -0.640 61.314 62.100 -0.243 0.000 1.106 278 T CB 0.890 69.508 68.868 -0.417 0.000 0.949 278 T HN 0.855 nan 8.240 nan 0.000 0.520 279 R N 1.787 122.214 120.500 -0.123 0.000 2.718 279 R HA 0.466 4.806 4.340 -0.000 0.000 0.307 279 R C 1.363 177.612 176.300 -0.085 0.000 1.244 279 R CA -0.291 55.759 56.100 -0.083 0.000 1.348 279 R CB 0.430 30.675 30.300 -0.092 0.000 1.304 279 R HN 1.119 nan 8.270 nan 0.000 0.663 280 G N 2.181 110.952 108.800 -0.049 0.000 2.622 280 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.307 280 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.307 280 G C 0.838 175.753 174.900 0.025 0.000 1.226 280 G CA 0.715 45.824 45.100 0.016 0.000 0.997 280 G HN 0.720 nan 8.290 nan 0.000 0.551 281 H N 2.024 121.095 119.070 0.002 0.000 2.529 281 H HA 0.165 4.721 4.556 -0.000 0.000 0.277 281 H C 1.000 176.336 175.328 0.014 0.000 0.999 281 H CA 0.985 57.040 56.048 0.012 0.000 1.256 281 H CB -0.373 29.398 29.762 0.016 0.000 1.402 281 H HN 0.378 nan 8.280 nan 0.000 0.566 282 N N 2.624 120.983 118.700 -0.569 0.000 2.467 282 N HA 0.157 4.897 4.740 -0.000 0.000 0.262 282 N C -2.409 173.007 175.510 -0.157 0.000 1.234 282 N CA -1.623 51.193 53.050 -0.390 0.000 0.952 282 N CB 0.526 38.789 38.487 -0.373 0.000 1.158 282 N HN 0.164 nan 8.380 nan 0.000 0.463 283 P HA -0.044 nan 4.420 nan 0.000 0.264 283 P C -0.297 176.982 177.300 -0.036 0.000 1.183 283 P CA 0.103 63.184 63.100 -0.032 0.000 0.763 283 P CB 0.503 32.195 31.700 -0.014 0.000 0.807 284 V N 5.290 125.203 119.914 -0.002 0.000 2.637 284 V HA 0.089 4.209 4.120 -0.000 0.000 0.296 284 V C 0.649 176.755 176.094 0.019 0.000 1.046 284 V CA 0.371 62.666 62.300 -0.008 0.000 1.066 284 V CB 0.186 32.045 31.823 0.060 0.000 0.968 284 V HN 0.377 nan 8.190 nan 0.000 0.483 285 I N 3.688 124.246 120.570 -0.021 0.000 2.474 285 I HA 0.779 4.949 4.170 -0.000 0.000 0.294 285 I C 0.176 176.282 176.117 -0.018 0.000 1.005 285 I CA -0.354 60.934 61.300 -0.020 0.000 1.113 285 I CB 1.567 39.518 38.000 -0.082 0.000 1.289 285 I HN 0.729 nan 8.210 nan 0.000 0.436 286 A N 4.563 127.416 122.820 0.055 0.000 2.515 286 A HA 0.918 5.238 4.320 -0.000 0.000 0.298 286 A C -1.078 176.573 177.584 0.111 0.000 1.059 286 A CA -0.604 51.481 52.037 0.079 0.000 0.698 286 A CB 1.893 20.989 19.000 0.161 0.000 1.289 286 A HN 0.791 nan 8.150 nan 0.000 0.404 287 A N 1.171 124.023 122.820 0.052 0.000 2.318 287 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 287 A C -0.501 177.131 177.584 0.080 0.000 1.159 287 A CA -0.349 51.709 52.037 0.036 0.000 0.799 287 A CB 0.790 19.773 19.000 -0.029 0.000 1.194 287 A HN 0.840 nan 8.150 nan 0.000 0.479 288 E N 2.123 122.388 120.200 0.109 0.000 2.234 288 E HA 0.316 4.665 4.350 -0.000 0.000 0.266 288 E C -0.887 175.753 176.600 0.067 0.000 0.877 288 E CA -0.494 55.980 56.400 0.124 0.000 0.758 288 E CB 1.313 31.174 29.700 0.269 0.000 1.170 288 E HN 0.724 nan 8.360 nan 0.000 0.415 289 Q N 3.643 123.474 119.800 0.051 0.000 2.349 289 Q HA 0.174 4.514 4.340 -0.000 0.000 0.254 289 Q C -0.255 175.768 176.000 0.039 0.000 0.980 289 Q CA -0.427 55.396 55.803 0.033 0.000 0.924 289 Q CB 0.840 29.593 28.738 0.025 0.000 1.209 289 Q HN 0.712 nan 8.270 nan 0.000 0.445 290 T N 0.439 115.013 114.554 0.032 0.000 2.732 290 T HA 0.357 4.707 4.350 -0.000 0.000 0.287 290 T C 1.372 176.085 174.700 0.022 0.000 0.993 290 T CA -0.063 62.057 62.100 0.033 0.000 0.966 290 T CB 0.774 69.658 68.868 0.026 0.000 1.047 290 T HN 0.638 nan 8.240 nan 0.000 0.527 291 A N 1.362 124.193 122.820 0.020 0.000 1.903 291 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 291 A C 1.840 179.429 177.584 0.008 0.000 1.191 291 A CA 2.227 54.272 52.037 0.013 0.000 0.638 291 A CB -1.326 17.680 19.000 0.010 0.000 0.823 291 A HN 1.008 nan 8.150 nan 0.000 0.451 292 D N -2.589 117.814 120.400 0.006 0.000 2.319 292 D HA 0.328 4.968 4.640 -0.000 0.000 0.230 292 D C 1.093 177.395 176.300 0.003 0.000 1.094 292 D CA 1.004 55.006 54.000 0.003 0.000 0.856 292 D CB -0.417 40.384 40.800 0.001 0.000 0.915 292 D HN 0.899 nan 8.370 nan 0.000 0.517 293 G N -0.656 108.148 108.800 0.005 0.000 2.217 293 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.246 293 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.246 293 G C 0.482 175.384 174.900 0.002 0.000 0.990 293 G CA 0.258 45.361 45.100 0.005 0.000 0.627 293 G HN 0.651 nan 8.290 nan 0.000 0.522 294 T N 0.946 115.500 114.554 0.000 0.000 2.919 294 T HA 0.475 4.825 4.350 -0.000 0.000 0.302 294 T C 0.613 175.309 174.700 -0.006 0.000 1.031 294 T CA 0.249 62.346 62.100 -0.005 0.000 1.127 294 T CB 0.944 69.807 68.868 -0.009 0.000 0.952 294 T HN 0.639 nan 8.240 nan 0.000 0.540 295 V N 6.505 126.411 119.914 -0.013 0.000 2.465 295 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 295 V C 0.322 176.390 176.094 -0.044 0.000 1.045 295 V CA -0.513 61.776 62.300 -0.018 0.000 0.938 295 V CB 1.115 32.928 31.823 -0.018 0.000 0.986 295 V HN 0.815 nan 8.190 nan 0.000 0.467 296 V N 3.452 123.327 119.914 -0.065 0.000 2.628 296 V HA 0.783 4.903 4.120 -0.000 0.000 0.306 296 V C -0.497 175.461 176.094 -0.226 0.000 1.045 296 V CA -0.736 61.471 62.300 -0.155 0.000 0.905 296 V CB 1.835 33.536 31.823 -0.204 0.000 0.997 296 V HN 0.444 nan 8.190 nan 0.000 0.436 297 V N 3.947 123.711 119.914 -0.251 0.000 2.435 297 V HA 0.530 4.650 4.120 -0.000 0.000 0.290 297 V C -0.514 175.404 176.094 -0.292 0.000 1.030 297 V CA -0.282 61.901 62.300 -0.195 0.000 0.881 297 V CB 1.299 33.062 31.823 -0.100 0.000 0.983 297 V HN 1.067 nan 8.190 nan 0.000 0.445 298 H N 2.336 121.408 119.070 0.004 0.000 2.472 298 H HA 0.641 5.197 4.556 -0.000 0.000 0.338 298 H C -0.380 174.957 175.328 0.016 0.000 1.133 298 H CA -0.550 55.511 56.048 0.021 0.000 1.216 298 H CB 1.633 31.423 29.762 0.048 0.000 1.497 298 H HN 0.684 nan 8.280 nan 0.000 0.500 299 E N 2.769 123.049 120.200 0.134 0.000 2.283 299 E HA 0.390 4.740 4.350 -0.000 0.000 0.258 299 E C -1.664 174.989 176.600 0.089 0.000 0.893 299 E CA -0.673 55.775 56.400 0.079 0.000 0.798 299 E CB 1.160 30.881 29.700 0.035 0.000 1.242 299 E HN 0.354 nan 8.360 nan 0.000 0.414 300 V N 3.932 123.902 119.914 0.094 0.000 2.350 300 V HA 0.461 4.581 4.120 -0.000 0.000 0.285 300 V C 0.802 176.941 176.094 0.076 0.000 1.014 300 V CA -0.540 61.817 62.300 0.095 0.000 0.831 300 V CB 1.391 33.291 31.823 0.128 0.000 1.000 300 V HN 0.772 nan 8.190 nan 0.000 0.433 301 G N 3.584 112.420 108.800 0.061 0.000 2.491 301 G HA2 0.366 4.326 3.960 -0.000 0.000 0.238 301 G HA3 0.366 4.326 3.960 -0.000 0.000 0.238 301 G C -0.361 174.579 174.900 0.066 0.000 1.277 301 G CA -0.142 44.988 45.100 0.050 0.000 0.851 301 G HN 0.565 nan 8.290 nan 0.000 0.573 302 V N 4.467 124.416 119.914 0.059 0.000 2.350 302 V HA 0.209 4.329 4.120 -0.000 0.000 0.276 302 V C -1.742 174.400 176.094 0.079 0.000 1.028 302 V CA -1.277 61.069 62.300 0.077 0.000 0.860 302 V CB 1.490 33.352 31.823 0.065 0.000 0.990 302 V HN 0.611 nan 8.190 nan 0.000 0.453 303 P HA 0.010 nan 4.420 nan 0.000 0.261 303 P C -0.191 177.156 177.300 0.079 0.000 1.173 303 P CA 0.133 63.278 63.100 0.076 0.000 0.760 303 P CB 0.267 32.014 31.700 0.078 0.000 0.783 304 V N 4.726 124.683 119.914 0.072 0.000 2.673 304 V HA 0.018 4.138 4.120 -0.000 0.000 0.303 304 V C 0.540 176.671 176.094 0.062 0.000 1.046 304 V CA 0.518 62.861 62.300 0.072 0.000 1.126 304 V CB 0.688 32.547 31.823 0.060 0.000 0.934 304 V HN 0.236 nan 8.190 nan 0.000 0.487 305 V N 4.392 124.342 119.914 0.059 0.000 2.488 305 V HA 0.541 4.661 4.120 -0.000 0.000 0.293 305 V C 0.373 176.486 176.094 0.033 0.000 1.027 305 V CA -0.738 61.592 62.300 0.050 0.000 0.862 305 V CB 1.519 33.376 31.823 0.058 0.000 1.008 305 V HN 1.063 nan 8.190 nan 0.000 0.428 306 A N 3.612 126.448 122.820 0.026 0.000 2.567 306 A HA 0.444 4.764 4.320 -0.000 0.000 0.240 306 A C 1.703 179.293 177.584 0.009 0.000 1.053 306 A CA 0.641 52.686 52.037 0.013 0.000 0.755 306 A CB 0.308 19.318 19.000 0.016 0.000 0.978 306 A HN 1.627 nan 8.150 nan 0.000 0.507 307 A N 2.369 125.186 122.820 -0.006 0.000 2.084 307 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 307 A C 1.685 179.271 177.584 0.004 0.000 1.161 307 A CA 1.945 53.978 52.037 -0.007 0.000 0.653 307 A CB -0.536 18.450 19.000 -0.023 0.000 0.802 307 A HN 0.937 nan 8.150 nan 0.000 0.457 308 E N -0.289 119.915 120.200 0.007 0.000 2.110 308 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 308 E C 2.099 178.711 176.600 0.020 0.000 0.988 308 E CA 1.573 57.981 56.400 0.012 0.000 0.804 308 E CB -0.238 29.469 29.700 0.012 0.000 0.745 308 E HN 0.633 nan 8.360 nan 0.000 0.458 309 K N 1.127 121.542 120.400 0.025 0.000 2.404 309 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 309 K C 0.603 177.227 176.600 0.040 0.000 1.023 309 K CA 0.290 56.598 56.287 0.035 0.000 1.094 309 K CB -0.149 32.375 32.500 0.041 0.000 0.841 309 K HN -0.018 nan 8.250 nan 0.000 0.523 310 I N 2.248 122.836 120.570 0.030 0.000 2.308 310 I HA 0.091 4.261 4.170 -0.000 0.000 0.293 310 I C 1.401 177.535 176.117 0.027 0.000 1.078 310 I CA -0.468 60.850 61.300 0.030 0.000 1.292 310 I CB 0.543 38.556 38.000 0.022 0.000 1.423 310 I HN -0.069 nan 8.210 nan 0.000 0.493 311 V N 4.857 124.790 119.914 0.031 0.000 2.283 311 V HA -0.056 4.064 4.120 -0.000 0.000 0.243 311 V C 0.628 176.738 176.094 0.027 0.000 1.039 311 V CA 1.538 63.854 62.300 0.027 0.000 1.016 311 V CB -0.289 31.551 31.823 0.028 0.000 0.650 311 V HN 0.822 nan 8.190 nan 0.000 0.449 312 D N -1.919 118.498 120.400 0.029 0.000 2.769 312 D HA 0.191 4.831 4.640 -0.000 0.000 0.219 312 D C 0.369 176.687 176.300 0.031 0.000 1.245 312 D CA 0.349 54.377 54.000 0.046 0.000 0.801 312 D CB 1.805 42.660 40.800 0.091 0.000 1.598 312 D HN 0.164 nan 8.370 nan 0.000 0.485 313 T N -0.434 114.130 114.554 0.017 0.000 3.086 313 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 313 T C 0.553 175.214 174.700 -0.064 0.000 1.074 313 T CA -0.369 61.724 62.100 -0.011 0.000 0.988 313 T CB -0.242 68.625 68.868 -0.000 0.000 0.988 313 T HN 0.212 nan 8.240 nan 0.000 0.530 314 N N 1.969 120.624 118.700 -0.074 0.000 2.483 314 N HA 0.364 5.103 4.740 -0.000 0.000 0.264 314 N C 1.381 176.526 175.510 -0.608 0.000 1.197 314 N CA 1.321 54.210 53.050 -0.269 0.000 0.927 314 N CB 0.933 39.327 38.487 -0.156 0.000 1.065 314 N HN 0.579 nan 8.380 nan 0.000 0.461 315 G N 0.892 109.305 108.800 -0.645 0.000 2.199 315 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 315 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 315 G C 1.063 175.819 174.900 -0.240 0.000 0.982 315 G CA 0.623 45.365 45.100 -0.597 0.000 0.632 315 G HN 0.734 nan 8.290 nan 0.000 0.529 316 A N 0.431 123.153 122.820 -0.164 0.000 1.877 316 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 316 A C 2.822 180.394 177.584 -0.019 0.000 1.186 316 A CA 2.480 54.478 52.037 -0.065 0.000 0.620 316 A CB -1.098 17.876 19.000 -0.044 0.000 0.822 316 A HN 1.632 nan 8.150 nan 0.000 0.443 317 G N -0.303 108.470 108.800 -0.044 0.000 2.422 317 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 317 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 317 G C 1.112 176.018 174.900 0.009 0.000 1.146 317 G CA 1.211 46.304 45.100 -0.012 0.000 0.769 317 G HN 0.474 nan 8.290 nan 0.000 0.547 318 D N 1.087 121.466 120.400 -0.036 0.000 2.117 318 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 318 D C 2.783 179.050 176.300 -0.056 0.000 0.982 318 D CA 1.206 55.183 54.000 -0.037 0.000 0.828 318 D CB -0.413 40.366 40.800 -0.035 0.000 0.967 318 D HN 0.322 nan 8.370 nan 0.000 0.464 319 A N 0.346 123.142 122.820 -0.040 0.000 1.930 319 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 319 A C 2.049 179.614 177.584 -0.032 0.000 1.175 319 A CA 0.691 52.699 52.037 -0.049 0.000 0.627 319 A CB -0.881 18.085 19.000 -0.056 0.000 0.815 319 A HN 0.226 nan 8.150 nan 0.000 0.443 320 F N 0.838 120.721 119.950 -0.112 0.000 2.069 320 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 320 F C 2.203 177.913 175.800 -0.149 0.000 1.113 320 F CA 2.158 60.108 58.000 -0.083 0.000 1.214 320 F CB -0.369 38.591 39.000 -0.067 0.000 0.978 320 F HN 0.024 nan 8.300 nan 0.000 0.474 321 V N 0.640 120.421 119.914 -0.221 0.000 2.392 321 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 321 V C 2.751 178.566 176.094 -0.466 0.000 1.059 321 V CA 1.916 63.826 62.300 -0.650 0.000 1.051 321 V CB -1.700 29.644 31.823 -0.799 0.000 0.658 321 V HN 0.590 nan 8.190 nan 0.000 0.455 322 G N 0.068 108.695 108.800 -0.288 0.000 2.446 322 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 322 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 322 G C 1.624 176.467 174.900 -0.095 0.000 1.168 322 G CA 0.970 45.965 45.100 -0.176 0.000 0.771 322 G HN 0.584 nan 8.290 nan 0.000 0.551 323 G N 0.110 108.840 108.800 -0.117 0.000 2.402 323 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 323 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 323 G C 1.623 176.493 174.900 -0.050 0.000 1.162 323 G CA 0.772 45.848 45.100 -0.039 0.000 0.777 323 G HN 0.376 nan 8.290 nan 0.000 0.539 324 F N 1.051 120.776 119.950 -0.376 0.000 2.102 324 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 324 F C 2.485 178.200 175.800 -0.142 0.000 1.105 324 F CA 1.259 59.072 58.000 -0.311 0.000 1.239 324 F CB -0.031 38.720 39.000 -0.414 0.000 0.991 324 F HN 0.019 nan 8.300 nan 0.000 0.474 325 L N -0.928 120.400 121.223 0.174 0.000 2.141 325 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 325 L C 2.327 179.223 176.870 0.044 0.000 1.094 325 L CA 1.289 56.205 54.840 0.126 0.000 0.763 325 L CB -1.017 41.039 42.059 -0.006 0.000 0.908 325 L HN 0.309 nan 8.230 nan 0.000 0.437 326 Y N 1.141 121.403 120.300 -0.064 0.000 2.114 326 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 326 Y C 2.513 178.363 175.900 -0.084 0.000 1.143 326 Y CA 1.295 59.358 58.100 -0.061 0.000 1.135 326 Y CB -0.473 37.955 38.460 -0.053 0.000 0.980 326 Y HN 0.064 nan 8.280 nan 0.000 0.499 327 A N 0.407 123.021 122.820 -0.343 0.000 1.908 327 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 327 A C 2.233 179.584 177.584 -0.388 0.000 1.181 327 A CA 1.804 53.568 52.037 -0.454 0.000 0.627 327 A CB -1.318 17.484 19.000 -0.330 0.000 0.818 327 A HN 0.583 nan 8.150 nan 0.000 0.445 328 L N 0.868 121.910 121.223 -0.302 0.000 2.083 328 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 328 L C 2.708 179.488 176.870 -0.150 0.000 1.083 328 L CA 2.705 57.428 54.840 -0.194 0.000 0.752 328 L CB -0.581 41.458 42.059 -0.032 0.000 0.899 328 L HN 0.511 nan 8.230 nan 0.000 0.433 329 S N -1.814 113.787 115.700 -0.165 0.000 2.423 329 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 329 S C 1.653 176.144 174.600 -0.182 0.000 1.014 329 S CA 0.651 58.770 58.200 -0.135 0.000 0.965 329 S CB -0.477 62.663 63.200 -0.100 0.000 0.785 329 S HN 0.569 nan 8.310 nan 0.000 0.495 330 Q N 0.818 120.441 119.800 -0.295 0.000 2.365 330 Q HA 0.282 4.621 4.340 -0.000 0.000 0.203 330 Q C 1.332 177.221 176.000 -0.186 0.000 0.929 330 Q CA 0.564 56.207 55.803 -0.266 0.000 0.948 330 Q CB -0.294 28.206 28.738 -0.397 0.000 1.043 330 Q HN 0.796 nan 8.270 nan 0.000 0.505 331 G N 1.484 110.187 108.800 -0.161 0.000 2.179 331 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 331 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 331 G C 0.074 174.897 174.900 -0.129 0.000 1.010 331 G CA 0.150 45.178 45.100 -0.119 0.000 0.736 331 G HN 0.095 nan 8.290 nan 0.000 0.513 332 K N 0.846 121.140 120.400 -0.177 0.000 2.180 332 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 332 K C 1.414 177.915 176.600 -0.166 0.000 1.014 332 K CA 0.387 56.571 56.287 -0.172 0.000 0.913 332 K CB 0.162 32.534 32.500 -0.214 0.000 1.008 332 K HN 0.554 nan 8.250 nan 0.000 0.490 333 T N -2.969 111.502 114.554 -0.138 0.000 2.766 333 T HA 0.085 4.435 4.350 -0.000 0.000 0.295 333 T C 1.648 176.234 174.700 -0.190 0.000 1.024 333 T CA -0.734 61.294 62.100 -0.121 0.000 1.018 333 T CB 0.527 69.351 68.868 -0.073 0.000 1.002 333 T HN 0.126 nan 8.240 nan 0.000 0.532 334 V N 1.812 121.617 119.914 -0.183 0.000 2.332 334 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 334 V C 2.835 178.785 176.094 -0.240 0.000 1.055 334 V CA 2.010 64.162 62.300 -0.248 0.000 1.038 334 V CB -0.842 30.763 31.823 -0.364 0.000 0.651 334 V HN 0.891 nan 8.190 nan 0.000 0.450 335 K N -0.473 119.817 120.400 -0.183 0.000 2.057 335 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 335 K C 2.272 178.825 176.600 -0.078 0.000 1.049 335 K CA 1.563 57.805 56.287 -0.076 0.000 0.931 335 K CB -0.234 32.269 32.500 0.004 0.000 0.714 335 K HN 0.530 nan 8.250 nan 0.000 0.440 336 Q N 0.141 119.870 119.800 -0.117 0.000 2.124 336 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 336 Q C 2.318 178.196 176.000 -0.205 0.000 0.977 336 Q CA 1.352 57.080 55.803 -0.125 0.000 0.850 336 Q CB -0.162 28.500 28.738 -0.126 0.000 0.901 336 Q HN 0.366 nan 8.270 nan 0.000 0.429 337 C N 0.122 119.198 119.300 -0.373 0.000 2.440 337 C HA -0.089 4.370 4.460 -0.000 0.000 0.278 337 C C 2.453 177.163 174.990 -0.467 0.000 1.295 337 C CA 0.356 58.968 59.018 -0.676 0.000 1.738 337 C CB -0.756 26.080 27.740 -1.508 0.000 1.987 337 C HN 0.490 nan 8.230 nan 0.000 0.492 338 I N 0.550 121.023 120.570 -0.161 0.000 2.252 338 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 338 I C 2.522 178.712 176.117 0.121 0.000 1.102 338 I CA 1.616 63.025 61.300 0.182 0.000 1.385 338 I CB -0.382 37.811 38.000 0.323 0.000 1.064 338 I HN 0.349 nan 8.210 nan 0.000 0.414 339 M N -0.456 119.172 119.600 0.047 0.000 2.159 339 M HA -0.243 4.237 4.480 -0.000 0.000 0.263 339 M C 2.655 178.983 176.300 0.046 0.000 1.063 339 M CA 1.431 56.770 55.300 0.065 0.000 1.110 339 M CB -0.652 31.969 32.600 0.036 0.000 1.374 339 M HN 0.467 nan 8.290 nan 0.000 0.411 340 C N 0.773 120.060 119.300 -0.021 0.000 2.440 340 C HA -0.028 4.432 4.460 -0.000 0.000 0.278 340 C C 2.835 177.812 174.990 -0.022 0.000 1.295 340 C CA 1.305 60.329 59.018 0.011 0.000 1.738 340 C CB -1.476 26.263 27.740 -0.001 0.000 1.987 340 C HN 0.678 nan 8.230 nan 0.000 0.492 341 G N 0.043 108.724 108.800 -0.198 0.000 2.418 341 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 341 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 341 G C 1.512 176.440 174.900 0.046 0.000 1.158 341 G CA 1.066 45.898 45.100 -0.447 0.000 0.771 341 G HN 0.772 nan 8.290 nan 0.000 0.545 342 N N 0.709 119.548 118.700 0.231 0.000 2.120 342 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 342 N C 2.609 178.226 175.510 0.178 0.000 1.024 342 N CA 0.780 54.009 53.050 0.297 0.000 0.852 342 N CB -0.143 38.493 38.487 0.248 0.000 1.003 342 N HN 0.344 nan 8.380 nan 0.000 0.424 343 A N 0.757 123.670 122.820 0.155 0.000 1.883 343 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 343 A C 2.477 180.129 177.584 0.113 0.000 1.186 343 A CA 1.211 53.365 52.037 0.195 0.000 0.624 343 A CB -1.018 18.143 19.000 0.270 0.000 0.822 343 A HN 0.472 nan 8.150 nan 0.000 0.444 344 C N -1.139 118.179 119.300 0.029 0.000 2.429 344 C HA 0.091 4.551 4.460 -0.000 0.000 0.277 344 C C 3.332 178.226 174.990 -0.160 0.000 1.262 344 C CA 0.697 59.580 59.018 -0.226 0.000 1.733 344 C CB -1.371 26.288 27.740 -0.135 0.000 2.010 344 C HN 0.706 nan 8.230 nan 0.000 0.483 345 A N 0.201 123.021 122.820 0.001 0.000 1.902 345 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 345 A C 2.117 179.710 177.584 0.014 0.000 1.181 345 A CA 1.563 53.623 52.037 0.038 0.000 0.623 345 A CB -0.616 18.475 19.000 0.151 0.000 0.818 345 A HN 0.761 nan 8.150 nan 0.000 0.443 346 Q N -0.829 118.995 119.800 0.040 0.000 2.167 346 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 346 Q C 1.767 177.789 176.000 0.038 0.000 0.970 346 Q CA 1.474 57.308 55.803 0.051 0.000 0.855 346 Q CB -0.262 28.527 28.738 0.085 0.000 0.911 346 Q HN 0.839 nan 8.270 nan 0.000 0.438 347 D N 0.320 120.703 120.400 -0.028 0.000 2.084 347 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 347 D C 1.862 178.228 176.300 0.110 0.000 0.990 347 D CA 1.161 55.150 54.000 -0.019 0.000 0.826 347 D CB 0.097 40.665 40.800 -0.386 0.000 0.971 347 D HN -0.024 nan 8.370 nan 0.000 0.453 348 V N 1.526 121.432 119.914 -0.012 0.000 2.332 348 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 348 V C 2.446 178.436 176.094 -0.174 0.000 1.055 348 V CA 1.808 64.048 62.300 -0.100 0.000 1.038 348 V CB -0.878 30.895 31.823 -0.084 0.000 0.651 348 V HN 0.496 nan 8.190 nan 0.000 0.450 349 I N -1.801 118.738 120.570 -0.050 0.000 3.176 349 I HA -0.089 4.081 4.170 -0.000 0.000 0.275 349 I C 1.716 177.837 176.117 0.006 0.000 1.298 349 I CA 1.196 62.481 61.300 -0.025 0.000 1.445 349 I CB -0.439 37.563 38.000 0.005 0.000 1.075 349 I HN 0.307 nan 8.210 nan 0.000 0.482 350 Q N 1.664 121.501 119.800 0.061 0.000 2.220 350 Q HA 0.191 4.531 4.340 -0.000 0.000 0.205 350 Q C -0.378 175.738 176.000 0.193 0.000 0.865 350 Q CA -0.049 55.826 55.803 0.120 0.000 0.960 350 Q CB 0.223 29.044 28.738 0.137 0.000 1.097 350 Q HN 0.744 nan 8.270 nan 0.000 0.493 351 H N -3.016 116.075 119.070 0.035 0.000 3.014 351 H HA 0.267 4.823 4.556 -0.000 0.000 0.337 351 H C -0.528 174.819 175.328 0.031 0.000 1.320 351 H CA -1.102 54.963 56.048 0.029 0.000 1.128 351 H CB 0.603 30.381 29.762 0.027 0.000 1.862 351 H HN -0.102 nan 8.280 nan 0.000 0.536 352 V N -0.147 119.796 119.914 0.047 0.000 2.529 352 V HA 0.615 4.735 4.120 -0.000 0.000 0.292 352 V C 0.839 176.881 176.094 -0.086 0.000 1.028 352 V CA 0.888 63.164 62.300 -0.041 0.000 1.074 352 V CB -0.131 31.683 31.823 -0.014 0.000 0.958 352 V HN 1.461 nan 8.190 nan 0.000 0.481 353 G N 3.206 111.884 108.800 -0.203 0.000 2.428 353 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.681 353 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.681 353 G C -0.785 174.074 174.900 -0.069 0.000 1.340 353 G CA -0.450 44.512 45.100 -0.231 0.000 0.915 353 G HN 0.811 nan 8.290 nan 0.000 0.645 354 F N 0.850 120.748 119.950 -0.086 0.000 2.684 354 F HA 0.382 4.909 4.527 -0.000 0.000 0.298 354 F C 1.176 176.942 175.800 -0.056 0.000 1.120 354 F CA -0.193 57.757 58.000 -0.082 0.000 1.332 354 F CB 0.789 39.761 39.000 -0.047 0.000 0.986 354 F HN 0.355 nan 8.300 nan 0.000 0.524 355 S N 0.560 116.342 115.700 0.136 0.000 2.648 355 S HA 0.552 5.021 4.470 -0.000 0.000 0.305 355 S C -0.339 174.346 174.600 0.141 0.000 1.094 355 S CA -0.692 57.574 58.200 0.109 0.000 0.983 355 S CB 2.188 65.447 63.200 0.098 0.000 1.101 355 S HN 0.042 nan 8.310 nan 0.000 0.514 356 L N 2.510 123.766 121.223 0.056 0.000 2.416 356 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 356 L C 0.985 177.902 176.870 0.079 0.000 1.161 356 L CA -0.443 54.390 54.840 -0.013 0.000 0.845 356 L CB 0.524 42.522 42.059 -0.101 0.000 1.119 356 L HN 0.826 nan 8.230 nan 0.000 0.464 357 S N 1.860 117.563 115.700 0.005 0.000 2.569 357 S HA -0.069 4.401 4.470 -0.000 0.000 0.274 357 S C 0.839 175.495 174.600 0.094 0.000 1.353 357 S CA -0.376 57.777 58.200 -0.079 0.000 1.023 357 S CB 0.398 63.443 63.200 -0.259 0.000 0.876 357 S HN 0.549 nan 8.310 nan 0.000 0.540 358 F N 2.235 122.170 119.950 -0.025 0.000 2.134 358 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 358 F C 2.424 178.237 175.800 0.021 0.000 1.097 358 F CA 2.166 60.168 58.000 0.004 0.000 1.264 358 F CB -1.082 37.910 39.000 -0.013 0.000 1.001 358 F HN 0.689 nan 8.300 nan 0.000 0.479 359 T N 0.882 115.446 114.554 0.018 0.000 2.904 359 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 359 T C 0.819 175.475 174.700 -0.072 0.000 1.059 359 T CA 0.462 62.522 62.100 -0.068 0.000 1.137 359 T CB -0.668 68.221 68.868 0.035 0.000 0.879 359 T HN 0.174 nan 8.240 nan 0.000 0.467 360 F N 0.000 119.872 119.950 -0.130 0.000 2.286 360 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 360 F CA 0.000 57.936 58.000 -0.106 0.000 1.383 360 F CB 0.000 38.956 39.000 -0.074 0.000 1.145 360 F HN 0.000 nan 8.300 nan 0.000 0.574