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 3fmm_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX XTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.631 176.600 0.051 0.000 1.382 4 E CA 0.000 56.420 56.400 0.034 0.000 0.976 4 E CB 0.000 29.715 29.700 0.024 0.000 0.812 5 R N 2.429 122.974 120.500 0.074 0.000 2.298 5 R HA 0.413 4.759 4.340 0.011 0.000 0.310 5 R C -1.853 174.511 176.300 0.107 0.000 1.068 5 R CA -1.308 54.866 56.100 0.124 0.000 0.957 5 R CB 0.306 30.700 30.300 0.156 0.000 1.003 5 R HN 0.317 nan 8.270 nan 0.000 0.454 6 P HA 0.063 nan 4.420 nan 0.000 0.272 6 P C -0.774 176.547 177.300 0.036 0.000 1.240 6 P CA -0.247 62.823 63.100 -0.050 0.000 0.791 6 P CB 0.535 32.081 31.700 -0.258 0.000 0.978 7 T N 1.468 116.015 114.554 -0.011 0.000 2.869 7 T HA 0.335 4.691 4.350 0.011 0.000 0.295 7 T C -0.050 174.670 174.700 0.033 0.000 0.987 7 T CA 0.288 62.443 62.100 0.092 0.000 1.109 7 T CB -0.224 68.677 68.868 0.056 0.000 0.932 7 T HN 0.119 nan 8.240 nan 0.000 0.518 8 F N 2.546 122.519 119.950 0.038 0.000 2.458 8 F HA 0.553 5.086 4.527 0.011 0.000 0.330 8 F C 0.069 175.955 175.800 0.143 0.000 1.082 8 F CA -1.223 56.801 58.000 0.040 0.000 0.995 8 F CB 1.087 40.080 39.000 -0.012 0.000 1.170 8 F HN 0.587 nan 8.300 nan 0.000 0.478 9 Y N -0.403 119.987 120.300 0.150 0.000 2.536 9 Y HA 0.820 5.377 4.550 0.011 0.000 0.347 9 Y C -0.864 175.126 175.900 0.150 0.000 1.000 9 Y CA -1.597 56.576 58.100 0.121 0.000 1.051 9 Y CB 1.260 39.759 38.460 0.065 0.000 1.259 9 Y HN 0.495 nan 8.280 nan 0.000 0.468 10 R N 2.301 122.892 120.500 0.152 0.000 2.540 10 R HA 0.502 4.848 4.340 0.011 0.000 0.287 10 R C -1.201 175.166 176.300 0.112 0.000 0.980 10 R CA -0.900 55.255 56.100 0.091 0.000 0.966 10 R CB 1.742 32.115 30.300 0.122 0.000 1.106 10 R HN 0.867 nan 8.270 nan 0.000 0.480 11 Q N 1.055 120.916 119.800 0.101 0.000 2.438 11 Q HA 0.123 4.470 4.340 0.011 0.000 0.272 11 Q C -1.759 174.318 176.000 0.130 0.000 0.994 11 Q CA -0.538 55.330 55.803 0.108 0.000 0.887 11 Q CB 2.347 31.127 28.738 0.069 0.000 1.432 11 Q HN 0.603 nan 8.270 nan 0.000 0.392 12 E N 3.829 124.085 120.200 0.093 0.000 2.174 12 E HA 0.343 4.699 4.350 0.011 0.000 0.282 12 E C -0.670 175.937 176.600 0.012 0.000 0.992 12 E CA 0.073 56.530 56.400 0.094 0.000 0.803 12 E CB 0.860 30.609 29.700 0.081 0.000 1.090 12 E HN 0.702 nan 8.360 nan 0.000 0.396 13 L N 3.220 124.428 121.223 -0.026 0.000 3.112 13 L HA 0.235 4.581 4.340 0.011 0.000 0.166 13 L C 0.390 177.213 176.870 -0.078 0.000 1.170 13 L CA -0.109 54.618 54.840 -0.188 0.000 0.854 13 L CB 0.305 41.983 42.059 -0.636 0.000 1.424 13 L HN 0.422 nan 8.230 nan 0.000 0.542 14 N N 0.840 119.558 118.700 0.030 0.000 3.228 14 N HA 0.171 4.917 4.740 0.011 0.000 0.289 14 N C -0.455 175.142 175.510 0.145 0.000 1.419 14 N CA -0.112 53.006 53.050 0.113 0.000 1.088 14 N CB 0.401 39.005 38.487 0.195 0.000 1.357 14 N HN 0.137 nan 8.380 nan 0.000 0.504 15 K N -1.033 119.423 120.400 0.094 0.000 3.363 15 K HA -0.233 4.094 4.320 0.011 0.000 0.313 15 K C 0.000 176.660 176.600 0.100 0.000 1.259 15 K CA 1.004 57.337 56.287 0.077 0.000 0.942 15 K CB -0.956 31.573 32.500 0.049 0.000 1.229 15 K HN 0.405 nan 8.250 nan 0.000 0.440 16 T N -0.408 114.251 114.554 0.175 0.000 2.901 16 T HA 0.638 4.995 4.350 0.011 0.000 0.293 16 T C -0.742 174.131 174.700 0.287 0.000 1.084 16 T CA -0.854 61.353 62.100 0.179 0.000 1.008 16 T CB 1.204 70.139 68.868 0.112 0.000 1.170 16 T HN 0.167 nan 8.240 nan 0.000 0.509 17 I N 3.244 123.940 120.570 0.211 0.000 2.322 17 I HA 0.276 4.452 4.170 0.011 0.000 0.292 17 I C -0.673 175.641 176.117 0.329 0.000 1.060 17 I CA -0.459 60.987 61.300 0.244 0.000 1.309 17 I CB 0.526 38.614 38.000 0.147 0.000 1.415 17 I HN 0.536 nan 8.210 nan 0.000 0.492 18 W N 5.787 127.155 121.300 0.114 0.000 2.322 18 W HA 0.347 5.013 4.660 0.010 0.000 0.307 18 W C 0.430 176.987 176.519 0.062 0.000 1.220 18 W CA -0.496 56.964 57.345 0.191 0.000 1.210 18 W CB 0.535 30.088 29.460 0.155 0.000 1.223 18 W HN 0.391 nan 8.180 nan 0.000 0.511 19 E N 3.338 123.673 120.200 0.225 0.000 2.141 19 E HA 0.461 4.818 4.350 0.011 0.000 0.259 19 E C -1.135 175.493 176.600 0.048 0.000 0.883 19 E CA -0.502 55.960 56.400 0.103 0.000 0.744 19 E CB 0.867 30.651 29.700 0.139 0.000 1.150 19 E HN 0.328 nan 8.360 nan 0.000 0.420 20 V N 1.441 121.306 119.914 -0.081 0.000 2.962 20 V HA 0.725 4.851 4.120 0.011 0.000 0.313 20 V C -2.767 172.996 176.094 -0.551 0.000 1.099 20 V CA -2.927 59.189 62.300 -0.306 0.000 0.971 20 V CB 1.592 33.312 31.823 -0.172 0.000 1.028 20 V HN 0.489 nan 8.190 nan 0.000 0.430 21 P HA 0.180 nan 4.420 nan 0.000 0.267 21 P C 0.626 177.777 177.300 -0.249 0.000 1.200 21 P CA 0.218 62.787 63.100 -0.885 0.000 0.772 21 P CB 0.422 31.556 31.700 -0.943 0.000 0.855 22 E N 2.601 122.729 120.200 -0.120 0.000 2.171 22 E HA -0.297 4.059 4.350 0.011 0.000 0.197 22 E C 1.880 178.415 176.600 -0.109 0.000 0.997 22 E CA 1.143 57.536 56.400 -0.011 0.000 0.810 22 E CB -0.245 29.395 29.700 -0.101 0.000 0.738 22 E HN 0.520 nan 8.360 nan 0.000 0.467 23 R N 0.745 121.063 120.500 -0.302 0.000 2.139 23 R HA -0.171 4.176 4.340 0.011 0.000 0.243 23 R C 0.260 176.303 176.300 -0.428 0.000 1.145 23 R CA 1.131 56.967 56.100 -0.440 0.000 0.976 23 R CB -0.697 29.204 30.300 -0.664 0.000 0.866 23 R HN 0.166 nan 8.270 nan 0.000 0.449 24 Y N 2.008 122.285 120.300 -0.037 0.000 2.383 24 Y HA 0.274 4.830 4.550 0.010 0.000 0.344 24 Y C 0.373 176.375 175.900 0.170 0.000 0.986 24 Y CA -0.859 57.263 58.100 0.035 0.000 1.175 24 Y CB 0.966 39.437 38.460 0.019 0.000 1.152 24 Y HN 0.021 nan 8.280 nan 0.000 0.511 25 Q N 1.806 121.785 119.800 0.299 0.000 2.416 25 Q HA 0.315 4.661 4.340 0.011 0.000 0.279 25 Q C -0.258 175.890 176.000 0.247 0.000 1.101 25 Q CA -0.996 54.966 55.803 0.264 0.000 0.830 25 Q CB 1.759 30.616 28.738 0.199 0.000 1.402 25 Q HN 0.729 nan 8.270 nan 0.000 0.445 26 N N 0.154 118.960 118.700 0.178 0.000 2.738 26 N HA -0.194 4.553 4.740 0.011 0.000 0.249 26 N C -0.888 174.680 175.510 0.097 0.000 1.047 26 N CA 0.386 53.506 53.050 0.117 0.000 0.707 26 N CB -1.484 37.059 38.487 0.094 0.000 0.937 26 N HN 0.373 nan 8.380 nan 0.000 0.545 27 L N 0.229 121.505 121.223 0.088 0.000 2.455 27 L HA 0.251 4.598 4.340 0.011 0.000 0.272 27 L C 0.912 177.739 176.870 -0.071 0.000 1.174 27 L CA 0.891 55.728 54.840 -0.006 0.000 0.869 27 L CB 1.065 43.085 42.059 -0.065 0.000 1.130 27 L HN 0.253 nan 8.230 nan 0.000 0.474 28 S N 4.320 119.962 115.700 -0.097 0.000 2.668 28 S HA 0.568 5.045 4.470 0.011 0.000 0.277 28 S C -2.738 171.796 174.600 -0.110 0.000 1.170 28 S CA -1.264 56.882 58.200 -0.091 0.000 0.994 28 S CB 1.369 64.549 63.200 -0.033 0.000 1.051 28 S HN 0.225 nan 8.310 nan 0.000 0.484 29 P HA 0.165 nan 4.420 nan 0.000 0.265 29 P C -0.697 176.591 177.300 -0.021 0.000 1.193 29 P CA -0.168 62.874 63.100 -0.098 0.000 0.765 29 P CB 0.473 32.121 31.700 -0.087 0.000 0.823 30 V N -0.785 119.143 119.914 0.024 0.000 3.001 30 V HA 0.893 5.019 4.120 0.011 0.000 0.314 30 V C 0.942 177.138 176.094 0.169 0.000 1.099 30 V CA -0.202 62.143 62.300 0.074 0.000 0.989 30 V CB 1.154 33.010 31.823 0.054 0.000 1.040 30 V HN 0.776 nan 8.190 nan 0.000 0.434 31 G N 1.086 110.017 108.800 0.218 0.000 2.179 31 G HA2 -0.203 3.763 3.960 0.011 0.000 0.260 31 G HA3 -0.203 3.763 3.960 0.011 0.000 0.260 31 G C 0.643 175.570 174.900 0.044 0.000 0.977 31 G CA 0.572 45.850 45.100 0.297 0.000 0.641 31 G HN 2.098 nan 8.290 nan 0.000 0.533 32 S N -1.842 113.882 115.700 0.041 0.000 3.581 32 S HA 0.028 4.505 4.470 0.011 0.000 0.354 32 S C 2.776 177.360 174.600 -0.027 0.000 1.059 32 S CA 2.113 60.312 58.200 -0.001 0.000 1.060 32 S CB -1.405 61.786 63.200 -0.014 0.000 0.908 32 S HN 2.751 nan 8.310 nan 0.000 0.475 33 G N -0.460 108.334 108.800 -0.009 0.000 2.225 33 G HA2 -0.204 3.762 3.960 0.011 0.000 0.254 33 G HA3 -0.204 3.762 3.960 0.011 0.000 0.254 33 G C 0.945 175.797 174.900 -0.080 0.000 0.988 33 G CA 0.916 46.004 45.100 -0.021 0.000 0.625 33 G HN 1.683 nan 8.290 nan 0.000 0.527 34 A N -0.506 122.198 122.820 -0.193 0.000 2.019 34 A HA 0.292 4.619 4.320 0.011 0.000 0.219 34 A C 1.807 179.134 177.584 -0.427 0.000 1.164 34 A CA 2.024 53.831 52.037 -0.383 0.000 0.644 34 A CB -0.373 18.261 19.000 -0.611 0.000 0.805 34 A HN 0.861 nan 8.150 nan 0.000 0.449 35 Y N -1.106 119.188 120.300 -0.010 0.000 2.458 35 Y HA 0.422 4.978 4.550 0.011 0.000 0.256 35 Y C 1.508 177.397 175.900 -0.017 0.000 1.159 35 Y CA 0.162 58.254 58.100 -0.013 0.000 1.261 35 Y CB 0.229 38.686 38.460 -0.004 0.000 1.119 35 Y HN 0.527 nan 8.280 nan 0.000 0.524 36 G N -0.022 108.827 108.800 0.082 0.000 2.447 36 G HA2 -0.215 3.751 3.960 0.011 0.000 0.220 36 G HA3 -0.215 3.751 3.960 0.011 0.000 0.220 36 G C -0.677 174.275 174.900 0.088 0.000 1.261 36 G CA -0.470 44.659 45.100 0.050 0.000 1.000 36 G HN -0.007 nan 8.290 nan 0.000 0.515 37 S N 0.080 115.832 115.700 0.085 0.000 3.530 37 S HA 0.512 4.989 4.470 0.011 0.000 0.279 37 S C 0.046 174.840 174.600 0.325 0.000 1.280 37 S CA -0.018 58.300 58.200 0.197 0.000 0.946 37 S CB -0.740 62.555 63.200 0.158 0.000 1.501 37 S HN 1.191 nan 8.310 nan 0.000 0.498 38 V N 4.171 124.243 119.914 0.264 0.000 2.540 38 V HA 0.495 4.621 4.120 0.011 0.000 0.302 38 V C -0.112 176.059 176.094 0.129 0.000 1.035 38 V CA -0.858 61.585 62.300 0.239 0.000 0.873 38 V CB 1.585 33.497 31.823 0.149 0.000 0.992 38 V HN 0.714 nan 8.190 nan 0.000 0.428 39 C N 3.607 122.959 119.300 0.088 0.000 2.507 39 C HA 0.840 5.306 4.460 0.011 0.000 0.319 39 C C 0.817 175.802 174.990 -0.009 0.000 1.208 39 C CA -0.809 58.156 59.018 -0.089 0.000 1.619 39 C CB 1.199 28.712 27.740 -0.379 0.000 2.230 39 C HN 1.022 nan 8.230 nan 0.000 0.492 40 A N 2.276 125.088 122.820 -0.013 0.000 2.386 40 A HA 0.797 5.124 4.320 0.011 0.000 0.248 40 A C 0.080 177.690 177.584 0.044 0.000 1.082 40 A CA 0.283 52.333 52.037 0.022 0.000 0.789 40 A CB 0.283 19.298 19.000 0.025 0.000 1.025 40 A HN 1.643 nan 8.150 nan 0.000 0.490 41 A N 0.425 123.302 122.820 0.096 0.000 2.610 41 A HA 0.623 4.950 4.320 0.011 0.000 0.291 41 A C -1.367 176.366 177.584 0.247 0.000 1.086 41 A CA -0.483 51.651 52.037 0.162 0.000 0.677 41 A CB 0.685 19.783 19.000 0.162 0.000 1.278 41 A HN 1.514 nan 8.150 nan 0.000 0.414 42 F N 1.578 121.602 119.950 0.123 0.000 2.411 42 F HA 0.538 5.072 4.527 0.011 0.000 0.352 42 F C -0.222 175.665 175.800 0.145 0.000 1.123 42 F CA -0.800 57.264 58.000 0.108 0.000 1.044 42 F CB 1.197 40.234 39.000 0.062 0.000 1.135 42 F HN 0.538 nan 8.300 nan 0.000 0.461 43 D N 4.192 124.333 120.400 -0.432 0.000 2.393 43 D HA 0.082 4.729 4.640 0.011 0.000 0.232 43 D C 1.264 177.055 176.300 -0.848 0.000 1.192 43 D CA 0.100 53.850 54.000 -0.417 0.000 0.882 43 D CB 1.094 41.821 40.800 -0.122 0.000 1.038 43 D HN 0.685 nan 8.370 nan 0.000 0.499 44 T N 1.364 115.531 114.554 -0.645 0.000 2.962 44 T HA -0.120 4.236 4.350 0.011 0.000 0.270 44 T C 1.494 176.018 174.700 -0.293 0.000 1.088 44 T CA 0.649 62.488 62.100 -0.435 0.000 1.127 44 T CB 0.067 68.869 68.868 -0.110 0.000 0.883 44 T HN 0.171 nan 8.240 nan 0.000 0.493 45 K N 1.447 121.662 120.400 -0.309 0.000 2.062 45 K HA 0.013 4.339 4.320 0.011 0.000 0.205 45 K C 2.632 179.136 176.600 -0.160 0.000 1.051 45 K CA 1.809 57.971 56.287 -0.208 0.000 0.941 45 K CB -0.668 31.703 32.500 -0.216 0.000 0.719 45 K HN 0.725 nan 8.250 nan 0.000 0.440 46 T N -3.862 110.578 114.554 -0.190 0.000 2.990 46 T HA 0.229 4.586 4.350 0.011 0.000 0.250 46 T C 1.380 176.015 174.700 -0.108 0.000 1.041 46 T CA 0.709 62.741 62.100 -0.114 0.000 1.010 46 T CB 0.509 69.332 68.868 -0.075 0.000 1.003 46 T HN 0.282 nan 8.240 nan 0.000 0.499 47 G N 1.489 110.150 108.800 -0.231 0.000 2.159 47 G HA2 -0.202 3.764 3.960 0.011 0.000 0.256 47 G HA3 -0.202 3.764 3.960 0.011 0.000 0.256 47 G C -0.089 174.785 174.900 -0.044 0.000 0.977 47 G CA 0.215 45.234 45.100 -0.134 0.000 0.652 47 G HN 0.634 nan 8.290 nan 0.000 0.531 48 L N 0.526 121.679 121.223 -0.116 0.000 2.350 48 L HA 0.487 4.834 4.340 0.011 0.000 0.275 48 L C 1.239 178.137 176.870 0.047 0.000 1.099 48 L CA -0.873 53.977 54.840 0.018 0.000 0.808 48 L CB 0.826 42.900 42.059 0.025 0.000 1.149 48 L HN 0.070 nan 8.230 nan 0.000 0.442 49 R N 2.259 122.854 120.500 0.158 0.000 2.298 49 R HA 0.406 4.753 4.340 0.011 0.000 0.310 49 R C -0.643 175.727 176.300 0.116 0.000 1.068 49 R CA -0.315 55.892 56.100 0.178 0.000 0.957 49 R CB 1.107 31.513 30.300 0.176 0.000 1.003 49 R HN 0.499 nan 8.270 nan 0.000 0.454 50 V N -0.820 119.154 119.914 0.099 0.000 3.074 50 V HA 0.891 5.017 4.120 0.011 0.000 0.314 50 V C -0.559 175.557 176.094 0.037 0.000 1.117 50 V CA -1.222 61.109 62.300 0.050 0.000 1.014 50 V CB 2.050 33.895 31.823 0.037 0.000 1.057 50 V HN 0.766 nan 8.190 nan 0.000 0.438 51 A N 2.083 124.909 122.820 0.009 0.000 2.303 51 A HA 0.833 5.159 4.320 0.011 0.000 0.320 51 A C -0.635 176.952 177.584 0.006 0.000 1.192 51 A CA -0.633 51.408 52.037 0.008 0.000 0.821 51 A CB 1.284 20.275 19.000 -0.014 0.000 1.188 51 A HN 1.312 nan 8.150 nan 0.000 0.492 52 V N 3.079 123.032 119.914 0.065 0.000 2.370 52 V HA 0.413 4.540 4.120 0.011 0.000 0.283 52 V C 0.170 176.413 176.094 0.249 0.000 1.023 52 V CA -0.583 61.795 62.300 0.130 0.000 0.857 52 V CB 1.373 33.343 31.823 0.245 0.000 0.985 52 V HN 0.870 nan 8.190 nan 0.000 0.443 53 K N 4.572 125.014 120.400 0.070 0.000 2.307 53 K HA 0.443 4.769 4.320 0.011 0.000 0.263 53 K C -0.520 175.927 176.600 -0.254 0.000 0.973 53 K CA -0.684 55.603 56.287 0.001 0.000 0.846 53 K CB 1.195 33.660 32.500 -0.058 0.000 1.100 53 K HN 0.658 nan 8.250 nan 0.000 0.438 54 K N 6.172 126.294 120.400 -0.462 0.000 2.234 54 K HA 0.243 4.570 4.320 0.011 0.000 0.277 54 K C -0.507 175.737 176.600 -0.592 0.000 1.038 54 K CA -0.555 55.176 56.287 -0.926 0.000 0.888 54 K CB 0.689 32.211 32.500 -1.631 0.000 1.091 54 K HN 0.603 nan 8.250 nan 0.000 0.467 55 L N 2.942 123.817 121.223 -0.581 0.000 2.410 55 L HA 0.059 4.405 4.340 0.011 0.000 0.273 55 L C 0.600 177.221 176.870 -0.415 0.000 1.152 55 L CA -0.135 54.451 54.840 -0.425 0.000 0.855 55 L CB 1.292 43.104 42.059 -0.411 0.000 1.129 55 L HN 0.636 nan 8.230 nan 0.000 0.463 56 S N 4.369 119.884 115.700 -0.307 0.000 2.448 56 S HA 0.158 4.634 4.470 0.011 0.000 0.279 56 S C 0.549 174.970 174.600 -0.298 0.000 1.195 56 S CA -0.411 57.629 58.200 -0.267 0.000 1.051 56 S CB -0.084 63.004 63.200 -0.186 0.000 0.948 56 S HN 0.629 nan 8.310 nan 0.000 0.493 57 R N 4.226 124.546 120.500 -0.300 0.000 2.800 57 R HA -0.114 4.232 4.340 0.011 0.000 0.246 57 R C -1.938 174.136 176.300 -0.378 0.000 0.855 57 R CA 0.597 56.518 56.100 -0.299 0.000 0.631 57 R CB -0.285 29.864 30.300 -0.252 0.000 1.386 57 R HN 0.552 nan 8.270 nan 0.000 0.519 58 P HA -0.104 nan 4.420 nan 0.000 0.231 58 P C 0.062 176.864 177.300 -0.830 0.000 1.168 58 P CA 1.198 63.833 63.100 -0.776 0.000 0.779 58 P CB 0.228 31.238 31.700 -1.150 0.000 0.844 59 F N 0.065 119.948 119.950 -0.113 0.000 2.835 59 F HA 0.280 4.813 4.527 0.010 0.000 0.342 59 F C 2.008 177.786 175.800 -0.037 0.000 1.202 59 F CA -0.608 57.363 58.000 -0.049 0.000 1.240 59 F CB -0.030 38.927 39.000 -0.071 0.000 1.005 59 F HN -0.144 nan 8.300 nan 0.000 0.507 60 Q N 0.334 120.147 119.800 0.022 0.000 2.245 60 Q HA 0.042 4.388 4.340 0.011 0.000 0.201 60 Q C 0.702 176.748 176.000 0.077 0.000 0.955 60 Q CA 1.002 56.797 55.803 -0.014 0.000 0.870 60 Q CB 0.144 28.775 28.738 -0.177 0.000 0.945 60 Q HN 0.358 nan 8.270 nan 0.000 0.461 61 S N -1.685 114.124 115.700 0.182 0.000 2.671 61 S HA 0.404 4.880 4.470 0.011 0.000 0.277 61 S C 0.594 175.306 174.600 0.186 0.000 1.165 61 S CA -0.906 57.413 58.200 0.198 0.000 0.822 61 S CB 0.514 63.873 63.200 0.266 0.000 1.150 61 S HN 0.143 nan 8.310 nan 0.000 0.479 62 I N 0.918 121.579 120.570 0.151 0.000 2.163 62 I HA -0.165 4.012 4.170 0.011 0.000 0.243 62 I C 1.904 178.051 176.117 0.050 0.000 1.085 62 I CA 1.229 62.633 61.300 0.173 0.000 1.347 62 I CB -0.326 37.783 38.000 0.181 0.000 1.044 62 I HN 0.604 nan 8.210 nan 0.000 0.408 63 I N 0.339 120.892 120.570 -0.028 0.000 2.226 63 I HA -0.299 3.877 4.170 0.011 0.000 0.245 63 I C 2.501 178.476 176.117 -0.237 0.000 1.100 63 I CA 2.055 63.252 61.300 -0.172 0.000 1.374 63 I CB -1.673 36.176 38.000 -0.252 0.000 1.057 63 I HN 0.330 nan 8.210 nan 0.000 0.413 64 H N 0.744 119.779 119.070 -0.058 0.000 2.363 64 H HA 0.034 4.596 4.556 0.011 0.000 0.301 64 H C 2.322 177.594 175.328 -0.093 0.000 1.074 64 H CA 1.460 57.455 56.048 -0.088 0.000 1.354 64 H CB -0.115 29.594 29.762 -0.088 0.000 1.397 64 H HN 0.330 nan 8.280 nan 0.000 0.516 65 A N 1.088 123.980 122.820 0.119 0.000 1.933 65 A HA -0.223 4.104 4.320 0.011 0.000 0.218 65 A C 2.145 179.731 177.584 0.003 0.000 1.175 65 A CA 1.801 53.980 52.037 0.236 0.000 0.628 65 A CB -0.416 18.844 19.000 0.434 0.000 0.814 65 A HN 0.359 nan 8.150 nan 0.000 0.444 66 K N -0.591 119.564 120.400 -0.409 0.000 2.097 66 K HA -0.119 4.207 4.320 0.011 0.000 0.205 66 K C 2.349 178.767 176.600 -0.304 0.000 1.050 66 K CA 1.178 56.960 56.287 -0.842 0.000 0.938 66 K CB -0.189 31.658 32.500 -1.089 0.000 0.718 66 K HN 0.428 nan 8.250 nan 0.000 0.442 67 R N 0.116 120.503 120.500 -0.190 0.000 2.096 67 R HA -0.107 4.240 4.340 0.011 0.000 0.235 67 R C 1.760 178.015 176.300 -0.076 0.000 1.127 67 R CA 1.928 57.963 56.100 -0.108 0.000 0.968 67 R CB -0.282 29.949 30.300 -0.114 0.000 0.861 67 R HN 0.198 nan 8.270 nan 0.000 0.440 68 T N 0.165 114.676 114.554 -0.071 0.000 2.708 68 T HA -0.197 4.159 4.350 0.011 0.000 0.266 68 T C 1.380 176.101 174.700 0.036 0.000 1.037 68 T CA 1.567 63.624 62.100 -0.072 0.000 1.146 68 T CB -0.520 68.234 68.868 -0.191 0.000 0.865 68 T HN 0.365 nan 8.240 nan 0.000 0.435 69 Y N 2.286 122.577 120.300 -0.015 0.000 2.128 69 Y HA -0.166 4.390 4.550 0.011 0.000 0.284 69 Y C 2.682 178.508 175.900 -0.123 0.000 1.154 69 Y CA 1.615 59.699 58.100 -0.027 0.000 1.149 69 Y CB -0.319 38.132 38.460 -0.016 0.000 0.976 69 Y HN -0.009 nan 8.280 nan 0.000 0.505 70 R N 0.418 120.845 120.500 -0.120 0.000 2.080 70 R HA -0.254 4.092 4.340 0.011 0.000 0.236 70 R C 2.390 178.660 176.300 -0.050 0.000 1.137 70 R CA 2.155 58.246 56.100 -0.014 0.000 0.943 70 R CB -0.552 29.853 30.300 0.174 0.000 0.846 70 R HN 0.563 nan 8.270 nan 0.000 0.431 71 E N 0.033 120.187 120.200 -0.076 0.000 2.085 71 E HA -0.229 4.128 4.350 0.011 0.000 0.194 71 E C 2.021 178.564 176.600 -0.096 0.000 0.994 71 E CA 1.331 57.667 56.400 -0.107 0.000 0.801 71 E CB -0.091 29.528 29.700 -0.135 0.000 0.743 71 E HN 0.285 nan 8.360 nan 0.000 0.453 72 L N 1.161 122.321 121.223 -0.106 0.000 2.027 72 L HA -0.148 4.199 4.340 0.011 0.000 0.206 72 L C 2.276 179.104 176.870 -0.070 0.000 1.074 72 L CA 1.604 56.396 54.840 -0.081 0.000 0.745 72 L CB -0.392 41.640 42.059 -0.046 0.000 0.898 72 L HN 0.017 nan 8.230 nan 0.000 0.433 73 R N -0.314 120.066 120.500 -0.201 0.000 2.083 73 R HA -0.143 4.204 4.340 0.011 0.000 0.237 73 R C 2.306 178.707 176.300 0.169 0.000 1.137 73 R CA 1.860 57.904 56.100 -0.094 0.000 0.951 73 R CB -1.143 28.953 30.300 -0.340 0.000 0.851 73 R HN 0.421 nan 8.270 nan 0.000 0.434 74 L N 0.431 121.732 121.223 0.130 0.000 1.994 74 L HA -0.176 4.170 4.340 0.011 0.000 0.208 74 L C 2.549 179.579 176.870 0.267 0.000 1.071 74 L CA 1.198 56.128 54.840 0.149 0.000 0.745 74 L CB -0.490 41.645 42.059 0.128 0.000 0.892 74 L HN 0.118 nan 8.230 nan 0.000 0.431 75 L N -0.536 120.793 121.223 0.178 0.000 2.083 75 L HA -0.225 4.121 4.340 0.011 0.000 0.209 75 L C 2.583 179.585 176.870 0.220 0.000 1.083 75 L CA 1.316 56.278 54.840 0.203 0.000 0.752 75 L CB -0.439 41.656 42.059 0.061 0.000 0.899 75 L HN 0.201 nan 8.230 nan 0.000 0.433 76 K N -1.322 119.201 120.400 0.204 0.000 2.211 76 K HA -0.184 4.142 4.320 0.011 0.000 0.203 76 K C 2.108 178.863 176.600 0.257 0.000 1.050 76 K CA 0.830 57.269 56.287 0.254 0.000 0.945 76 K CB -0.165 32.478 32.500 0.239 0.000 0.732 76 K HN 0.384 nan 8.250 nan 0.000 0.451 77 H N -0.045 119.133 119.070 0.179 0.000 2.403 77 H HA 0.072 4.635 4.556 0.011 0.000 0.298 77 H C 0.221 175.654 175.328 0.176 0.000 1.059 77 H CA 0.509 56.657 56.048 0.167 0.000 1.363 77 H CB 0.390 30.225 29.762 0.122 0.000 1.410 77 H HN -0.010 nan 8.280 nan 0.000 0.528 78 M N 2.318 122.071 119.600 0.254 0.000 2.266 78 M HA 0.097 4.584 4.480 0.011 0.000 0.340 78 M C -0.394 175.984 176.300 0.129 0.000 1.486 78 M CA 0.671 56.110 55.300 0.231 0.000 1.209 78 M CB 0.255 32.925 32.600 0.117 0.000 1.714 78 M HN 0.025 nan 8.290 nan 0.000 0.459 79 K N 3.097 123.548 120.400 0.085 0.000 2.624 79 K HA 0.399 4.725 4.320 0.011 0.000 0.200 79 K C -1.108 175.342 176.600 -0.251 0.000 1.036 79 K CA -0.328 55.944 56.287 -0.026 0.000 1.029 79 K CB 1.022 33.535 32.500 0.022 0.000 1.317 79 K HN 0.618 nan 8.250 nan 0.000 0.555 80 H N -0.403 118.398 119.070 -0.449 0.000 3.038 80 H HA 0.118 4.680 4.556 0.010 0.000 0.362 80 H C 0.309 175.444 175.328 -0.321 0.000 1.167 80 H CA -0.446 55.246 56.048 -0.593 0.000 1.197 80 H CB 1.510 30.541 29.762 -1.218 0.000 1.840 80 H HN 0.327 nan 8.280 nan 0.000 0.540 81 E N 2.031 121.923 120.200 -0.513 0.000 2.130 81 E HA -0.199 4.158 4.350 0.011 0.000 0.196 81 E C 0.250 176.787 176.600 -0.104 0.000 0.998 81 E CA 1.508 57.743 56.400 -0.276 0.000 0.806 81 E CB 0.050 29.565 29.700 -0.308 0.000 0.738 81 E HN 0.575 nan 8.360 nan 0.000 0.459 82 N N -0.344 118.424 118.700 0.113 0.000 2.235 82 N HA 0.071 4.818 4.740 0.011 0.000 0.209 82 N C -1.193 174.311 175.510 -0.010 0.000 1.122 82 N CA -0.234 52.842 53.050 0.044 0.000 0.845 82 N CB 1.233 39.726 38.487 0.010 0.000 1.004 82 N HN -0.161 nan 8.380 nan 0.000 0.499 83 V N 1.426 121.337 119.914 -0.004 0.000 2.638 83 V HA 0.275 4.402 4.120 0.011 0.000 0.306 83 V C -0.121 176.015 176.094 0.070 0.000 1.052 83 V CA -0.990 61.282 62.300 -0.047 0.000 0.885 83 V CB 2.153 33.830 31.823 -0.244 0.000 0.999 83 V HN 0.099 nan 8.190 nan 0.000 0.424 84 I N 4.191 124.889 120.570 0.213 0.000 2.742 84 I HA 0.227 4.403 4.170 0.011 0.000 0.287 84 I C 1.021 177.315 176.117 0.296 0.000 1.186 84 I CA 1.207 62.660 61.300 0.255 0.000 1.417 84 I CB 0.226 38.373 38.000 0.245 0.000 1.377 84 I HN 0.828 nan 8.210 nan 0.000 0.556 85 G N 6.533 115.465 108.800 0.221 0.000 3.140 85 G HA2 0.608 4.575 3.960 0.011 0.000 0.271 85 G HA3 0.608 4.575 3.960 0.011 0.000 0.271 85 G C -1.418 173.575 174.900 0.156 0.000 1.370 85 G CA -0.583 44.639 45.100 0.203 0.000 1.014 85 G HN 0.341 nan 8.290 nan 0.000 0.541 86 L N 0.662 121.985 121.223 0.167 0.000 2.276 86 L HA 0.467 4.814 4.340 0.011 0.000 0.286 86 L C 1.033 178.028 176.870 0.208 0.000 1.024 86 L CA -0.335 54.580 54.840 0.124 0.000 0.826 86 L CB 1.249 43.375 42.059 0.111 0.000 1.211 86 L HN 0.515 nan 8.230 nan 0.000 0.422 87 L N 2.173 123.448 121.223 0.087 0.000 2.209 87 L HA 0.173 4.520 4.340 0.011 0.000 0.207 87 L C 0.006 177.030 176.870 0.258 0.000 1.094 87 L CA 0.646 55.564 54.840 0.130 0.000 0.790 87 L CB 0.048 42.083 42.059 -0.040 0.000 0.932 87 L HN 0.611 nan 8.230 nan 0.000 0.447 88 D N -1.923 118.489 120.400 0.021 0.000 2.663 88 D HA 0.400 5.047 4.640 0.011 0.000 0.233 88 D C -1.662 174.371 176.300 -0.444 0.000 1.240 88 D CA -0.218 53.711 54.000 -0.118 0.000 0.774 88 D CB 2.578 43.532 40.800 0.257 0.000 1.443 88 D HN -0.292 nan 8.370 nan 0.000 0.441 89 V N 3.277 122.839 119.914 -0.588 0.000 2.808 89 V HA 0.899 5.025 4.120 0.011 0.000 0.308 89 V C -1.654 174.421 176.094 -0.031 0.000 1.099 89 V CA -0.487 61.581 62.300 -0.387 0.000 0.920 89 V CB 1.244 32.780 31.823 -0.480 0.000 1.014 89 V HN 0.529 nan 8.190 nan 0.000 0.425 90 F N 2.547 122.533 119.950 0.060 0.000 2.662 90 F HA 0.908 5.441 4.527 0.010 0.000 0.312 90 F C -0.740 175.253 175.800 0.321 0.000 1.113 90 F CA -0.651 57.464 58.000 0.191 0.000 0.951 90 F CB 1.827 40.964 39.000 0.229 0.000 1.344 90 F HN 0.556 nan 8.300 nan 0.000 0.462 91 T N 1.373 116.287 114.554 0.599 0.000 2.952 91 T HA 0.478 4.835 4.350 0.011 0.000 0.305 91 T C -2.349 172.503 174.700 0.253 0.000 1.064 91 T CA -1.826 60.584 62.100 0.515 0.000 1.008 91 T CB 1.934 71.140 68.868 0.562 0.000 1.078 91 T HN 0.577 nan 8.240 nan 0.000 0.459 92 P HA 0.182 nan 4.420 nan 0.000 0.234 92 P C 0.342 177.445 177.300 -0.328 0.000 1.167 92 P CA 0.030 62.663 63.100 -0.780 0.000 0.763 92 P CB -0.142 31.250 31.700 -0.512 0.000 0.835 93 A N 0.789 123.609 122.820 -0.001 0.000 2.425 93 A HA 0.169 4.496 4.320 0.011 0.000 0.249 93 A C 1.284 178.922 177.584 0.091 0.000 1.084 93 A CA -0.228 51.862 52.037 0.088 0.000 0.781 93 A CB 0.127 19.281 19.000 0.257 0.000 1.019 93 A HN 0.033 nan 8.150 nan 0.000 0.490 94 R N 0.490 121.026 120.500 0.060 0.000 2.290 94 R HA 0.120 4.466 4.340 0.011 0.000 0.197 94 R C 0.214 176.576 176.300 0.105 0.000 0.913 94 R CA 0.925 57.070 56.100 0.075 0.000 1.040 94 R CB 0.152 30.475 30.300 0.038 0.000 0.992 94 R HN 0.844 nan 8.270 nan 0.000 0.500 95 S N -1.312 114.424 115.700 0.061 0.000 2.638 95 S HA 0.159 4.635 4.470 0.011 0.000 0.274 95 S C 0.341 174.733 174.600 -0.347 0.000 1.157 95 S CA -0.918 57.261 58.200 -0.035 0.000 0.826 95 S CB 1.348 64.524 63.200 -0.039 0.000 1.139 95 S HN -0.008 nan 8.310 nan 0.000 0.474 96 L N 1.519 122.350 121.223 -0.653 0.000 2.042 96 L HA -0.048 4.299 4.340 0.011 0.000 0.210 96 L C 2.515 179.189 176.870 -0.326 0.000 1.076 96 L CA 2.336 56.660 54.840 -0.859 0.000 0.749 96 L CB -1.040 40.661 42.059 -0.596 0.000 0.893 96 L HN 0.863 nan 8.230 nan 0.000 0.432 97 E N -0.336 119.748 120.200 -0.194 0.000 2.153 97 E HA -0.246 4.110 4.350 0.011 0.000 0.194 97 E C 1.847 178.409 176.600 -0.064 0.000 0.988 97 E CA 1.585 57.922 56.400 -0.106 0.000 0.811 97 E CB -0.556 29.099 29.700 -0.075 0.000 0.746 97 E HN 0.705 nan 8.360 nan 0.000 0.466 98 E N 0.083 120.256 120.200 -0.045 0.000 2.299 98 E HA -0.011 4.345 4.350 0.011 0.000 0.193 98 E C 0.058 176.696 176.600 0.064 0.000 0.998 98 E CA -0.326 56.077 56.400 0.005 0.000 0.851 98 E CB -0.102 29.608 29.700 0.016 0.000 0.795 98 E HN 0.080 nan 8.360 nan 0.000 0.492 99 F N 1.834 121.706 119.950 -0.130 0.000 2.557 99 F HA 0.016 4.550 4.527 0.011 0.000 0.384 99 F C 0.763 176.576 175.800 0.022 0.000 1.057 99 F CA 0.326 58.293 58.000 -0.055 0.000 1.169 99 F CB 0.331 39.217 39.000 -0.190 0.000 1.070 99 F HN -0.200 nan 8.300 nan 0.000 0.554 100 N N 2.258 120.810 118.700 -0.246 0.000 1.938 100 N HA 0.063 4.810 4.740 0.011 0.000 0.225 100 N C -1.724 173.646 175.510 -0.234 0.000 1.400 100 N CA -0.035 52.894 53.050 -0.203 0.000 0.772 100 N CB 0.436 38.876 38.487 -0.078 0.000 1.124 100 N HN 0.460 nan 8.380 nan 0.000 0.513 101 D N -0.108 120.154 120.400 -0.231 0.000 2.738 101 D HA 0.441 5.087 4.640 0.011 0.000 0.237 101 D C -0.978 175.236 176.300 -0.142 0.000 1.123 101 D CA -0.296 53.552 54.000 -0.254 0.000 0.856 101 D CB 2.859 43.550 40.800 -0.182 0.000 1.552 101 D HN -0.245 nan 8.370 nan 0.000 0.480 102 V N 2.345 122.060 119.914 -0.331 0.000 2.531 102 V HA 0.405 4.531 4.120 0.011 0.000 0.301 102 V C -1.170 174.619 176.094 -0.508 0.000 1.034 102 V CA -0.715 61.471 62.300 -0.189 0.000 0.865 102 V CB 1.297 33.053 31.823 -0.112 0.000 0.995 102 V HN 0.404 nan 8.190 nan 0.000 0.424 103 Y N 4.728 124.723 120.300 -0.509 0.000 2.364 103 Y HA 0.730 5.286 4.550 0.010 0.000 0.340 103 Y C -0.171 175.306 175.900 -0.706 0.000 0.975 103 Y CA -0.765 56.876 58.100 -0.766 0.000 1.089 103 Y CB 1.773 39.416 38.460 -1.362 0.000 1.192 103 Y HN 0.436 nan 8.280 nan 0.000 0.454 104 L N 4.121 125.142 121.223 -0.337 0.000 2.341 104 L HA 0.776 5.122 4.340 0.011 0.000 0.278 104 L C -0.964 175.794 176.870 -0.187 0.000 1.005 104 L CA -1.059 53.625 54.840 -0.260 0.000 0.818 104 L CB 1.704 43.644 42.059 -0.198 0.000 1.259 104 L HN 0.291 nan 8.230 nan 0.000 0.418 105 V N 1.558 121.371 119.914 -0.167 0.000 2.487 105 V HA 0.657 4.783 4.120 0.011 0.000 0.298 105 V C -0.043 176.000 176.094 -0.084 0.000 1.028 105 V CA -0.296 61.935 62.300 -0.115 0.000 0.860 105 V CB 1.752 33.513 31.823 -0.104 0.000 0.991 105 V HN 0.863 nan 8.190 nan 0.000 0.427 106 T N 1.978 116.489 114.554 -0.071 0.000 2.804 106 T HA 0.522 4.879 4.350 0.011 0.000 0.290 106 T C -0.672 173.972 174.700 -0.093 0.000 1.099 106 T CA -0.569 61.488 62.100 -0.071 0.000 1.011 106 T CB 1.060 69.939 68.868 0.017 0.000 1.291 106 T HN 0.782 nan 8.240 nan 0.000 0.523 107 H N 0.754 119.840 119.070 0.028 0.000 2.897 107 H HA 0.350 4.912 4.556 0.010 0.000 0.347 107 H C -0.061 175.269 175.328 0.004 0.000 1.068 107 H CA -0.196 55.866 56.048 0.024 0.000 1.426 107 H CB 0.263 30.038 29.762 0.021 0.000 1.410 107 H HN 0.199 nan 8.280 nan 0.000 0.597 108 L N 3.968 125.266 121.223 0.125 0.000 2.313 108 L HA 0.186 4.532 4.340 0.011 0.000 0.282 108 L C -0.862 176.038 176.870 0.051 0.000 1.092 108 L CA -0.013 54.862 54.840 0.059 0.000 0.831 108 L CB 0.107 42.200 42.059 0.057 0.000 1.159 108 L HN 0.558 nan 8.230 nan 0.000 0.442 109 M N 3.894 123.494 119.600 -0.001 0.000 2.404 109 M HA 0.343 4.829 4.480 0.011 0.000 0.338 109 M C 1.298 177.578 176.300 -0.033 0.000 1.150 109 M CA -0.348 54.943 55.300 -0.016 0.000 1.016 109 M CB 1.118 33.696 32.600 -0.036 0.000 1.672 109 M HN 0.688 nan 8.290 nan 0.000 0.448 110 G N 1.907 110.701 108.800 -0.011 0.000 2.422 110 G HA2 0.212 4.178 3.960 0.011 0.000 0.218 110 G HA3 0.212 4.178 3.960 0.011 0.000 0.218 110 G C 0.394 175.290 174.900 -0.006 0.000 1.146 110 G CA 1.012 46.110 45.100 -0.002 0.000 0.769 110 G HN 0.837 nan 8.290 nan 0.000 0.547 111 A N -0.563 122.250 122.820 -0.012 0.000 2.581 111 A HA 0.584 4.911 4.320 0.011 0.000 0.290 111 A C -1.664 175.925 177.584 0.008 0.000 1.119 111 A CA -0.115 51.929 52.037 0.012 0.000 0.670 111 A CB 0.824 19.838 19.000 0.025 0.000 1.280 111 A HN 0.250 nan 8.150 nan 0.000 0.425 112 D N -0.750 119.686 120.400 0.061 0.000 2.326 112 D HA 0.453 5.100 4.640 0.011 0.000 0.251 112 D C 0.770 177.085 176.300 0.026 0.000 1.023 112 D CA -0.656 53.377 54.000 0.056 0.000 0.966 112 D CB 0.782 41.668 40.800 0.144 0.000 1.156 112 D HN 0.335 nan 8.370 nan 0.000 0.494 113 L N 1.189 122.411 121.223 -0.002 0.000 2.079 113 L HA -0.106 4.241 4.340 0.011 0.000 0.210 113 L C 1.661 178.527 176.870 -0.006 0.000 1.081 113 L CA 1.818 56.646 54.840 -0.019 0.000 0.752 113 L CB -1.093 40.937 42.059 -0.048 0.000 0.896 113 L HN 0.672 nan 8.230 nan 0.000 0.433 114 N N -0.467 118.232 118.700 -0.002 0.000 2.069 114 N HA -0.251 4.495 4.740 0.011 0.000 0.191 114 N C 1.420 176.947 175.510 0.029 0.000 1.031 114 N CA 1.713 54.772 53.050 0.015 0.000 0.852 114 N CB -0.099 38.396 38.487 0.012 0.000 1.018 114 N HN 0.557 nan 8.380 nan 0.000 0.423 115 N N -0.065 118.655 118.700 0.033 0.000 2.520 115 N HA -0.009 4.737 4.740 0.011 0.000 0.185 115 N C 1.418 176.942 175.510 0.024 0.000 1.068 115 N CA 0.349 53.419 53.050 0.034 0.000 0.911 115 N CB 0.227 38.742 38.487 0.048 0.000 0.961 115 N HN 0.310 nan 8.380 nan 0.000 0.446 116 I N -0.384 120.195 120.570 0.015 0.000 2.429 116 I HA -0.114 4.062 4.170 0.011 0.000 0.247 116 I C 1.769 177.885 176.117 -0.001 0.000 1.099 116 I CA 0.502 61.803 61.300 0.001 0.000 1.422 116 I CB 0.004 37.997 38.000 -0.011 0.000 1.112 116 I HN -0.053 nan 8.210 nan 0.000 0.430 117 V N 1.533 121.451 119.914 0.006 0.000 2.490 117 V HA -0.261 3.865 4.120 0.011 0.000 0.250 117 V C 0.982 177.087 176.094 0.019 0.000 1.061 117 V CA 1.259 63.566 62.300 0.012 0.000 1.064 117 V CB -1.405 30.433 31.823 0.024 0.000 0.670 117 V HN 0.712 nan 8.190 nan 0.000 0.461 118 K N -0.435 119.981 120.400 0.026 0.000 4.116 118 K HA -0.325 4.002 4.320 0.011 0.000 0.277 118 K C 0.250 176.866 176.600 0.028 0.000 0.835 118 K CA 0.500 56.804 56.287 0.028 0.000 0.740 118 K CB -2.746 29.766 32.500 0.020 0.000 1.714 118 K HN 0.441 nan 8.250 nan 0.000 0.433 119 C N -0.503 118.819 119.300 0.036 0.000 4.205 119 C HA -0.259 4.207 4.460 0.011 0.000 0.289 119 C C 0.806 175.809 174.990 0.022 0.000 1.477 119 C CA 1.466 60.502 59.018 0.030 0.000 2.008 119 C CB -2.713 25.045 27.740 0.030 0.000 1.303 119 C HN 0.967 nan 8.230 nan 0.000 0.796 120 Q N -0.624 119.189 119.800 0.021 0.000 2.387 120 Q HA 0.659 5.006 4.340 0.011 0.000 0.273 120 Q C -0.706 175.307 176.000 0.023 0.000 1.089 120 Q CA -0.918 54.897 55.803 0.019 0.000 0.824 120 Q CB 1.460 30.207 28.738 0.015 0.000 1.367 120 Q HN 0.418 nan 8.270 nan 0.000 0.443 121 K N 1.568 121.984 120.400 0.027 0.000 2.412 121 K HA 0.175 4.501 4.320 0.011 0.000 0.281 121 K C -0.745 175.882 176.600 0.045 0.000 1.027 121 K CA -0.242 56.067 56.287 0.037 0.000 0.989 121 K CB 0.454 32.977 32.500 0.039 0.000 0.935 121 K HN 0.403 nan 8.250 nan 0.000 0.475 122 L N 1.994 123.253 121.223 0.059 0.000 2.360 122 L HA 0.188 4.535 4.340 0.011 0.000 0.271 122 L C 0.769 177.717 176.870 0.129 0.000 1.057 122 L CA -0.105 54.786 54.840 0.085 0.000 0.803 122 L CB 1.307 43.420 42.059 0.090 0.000 1.207 122 L HN 0.721 nan 8.230 nan 0.000 0.445 123 T N -2.571 112.098 114.554 0.192 0.000 2.900 123 T HA 0.021 4.378 4.350 0.011 0.000 0.307 123 T C 0.843 175.643 174.700 0.167 0.000 1.065 123 T CA -0.226 61.979 62.100 0.176 0.000 1.105 123 T CB 0.442 69.427 68.868 0.194 0.000 0.979 123 T HN 0.673 nan 8.240 nan 0.000 0.544 124 D N 0.568 121.044 120.400 0.125 0.000 2.182 124 D HA -0.151 4.495 4.640 0.011 0.000 0.201 124 D C 1.619 177.989 176.300 0.118 0.000 0.986 124 D CA 1.481 55.568 54.000 0.146 0.000 0.847 124 D CB -0.260 40.623 40.800 0.138 0.000 0.942 124 D HN 0.820 nan 8.370 nan 0.000 0.467 125 D N -1.250 119.184 120.400 0.056 0.000 2.117 125 D HA -0.190 4.456 4.640 0.011 0.000 0.198 125 D C 1.843 178.175 176.300 0.054 0.000 0.982 125 D CA 1.149 55.158 54.000 0.016 0.000 0.828 125 D CB -0.066 40.683 40.800 -0.085 0.000 0.967 125 D HN 0.319 nan 8.370 nan 0.000 0.464 126 H N -0.478 118.673 119.070 0.135 0.000 2.353 126 H HA -0.049 4.513 4.556 0.011 0.000 0.300 126 H C 2.330 177.748 175.328 0.150 0.000 1.090 126 H CA 1.269 57.410 56.048 0.156 0.000 1.327 126 H CB -0.305 29.527 29.762 0.117 0.000 1.383 126 H HN 0.123 nan 8.280 nan 0.000 0.508 127 V N 1.322 121.390 119.914 0.258 0.000 2.295 127 V HA -0.269 3.858 4.120 0.011 0.000 0.246 127 V C 2.504 178.748 176.094 0.250 0.000 1.049 127 V CA 1.661 64.098 62.300 0.227 0.000 1.024 127 V CB -0.572 31.393 31.823 0.237 0.000 0.648 127 V HN 0.392 nan 8.190 nan 0.000 0.447 128 Q N -1.043 118.860 119.800 0.172 0.000 2.045 128 Q HA -0.261 4.085 4.340 0.011 0.000 0.206 128 Q C 2.215 178.310 176.000 0.159 0.000 0.991 128 Q CA 2.349 58.199 55.803 0.079 0.000 0.851 128 Q CB -0.342 28.368 28.738 -0.048 0.000 0.911 128 Q HN 0.635 nan 8.270 nan 0.000 0.418 129 F N 0.978 120.799 119.950 -0.215 0.000 2.113 129 F HA -0.142 4.391 4.527 0.010 0.000 0.297 129 F C 1.807 177.510 175.800 -0.162 0.000 1.103 129 F CA 1.184 58.880 58.000 -0.507 0.000 1.248 129 F CB -0.362 38.410 39.000 -0.380 0.000 0.999 129 F HN -0.030 nan 8.300 nan 0.000 0.475 130 L N -0.327 120.814 121.223 -0.136 0.000 2.017 130 L HA -0.247 4.099 4.340 0.011 0.000 0.208 130 L C 2.479 179.264 176.870 -0.142 0.000 1.073 130 L CA 0.811 55.524 54.840 -0.212 0.000 0.745 130 L CB -0.715 41.307 42.059 -0.063 0.000 0.894 130 L HN 0.092 nan 8.230 nan 0.000 0.432 131 I N -0.923 119.661 120.570 0.024 0.000 2.286 131 I HA -0.319 3.858 4.170 0.011 0.000 0.248 131 I C 2.502 178.543 176.117 -0.126 0.000 1.115 131 I CA 1.541 62.877 61.300 0.060 0.000 1.392 131 I CB -1.261 36.928 38.000 0.315 0.000 1.065 131 I HN 0.275 nan 8.210 nan 0.000 0.418 132 Y N 2.230 122.349 120.300 -0.300 0.000 2.114 132 Y HA -0.301 4.255 4.550 0.009 0.000 0.282 132 Y C 2.721 178.380 175.900 -0.402 0.000 1.165 132 Y CA 2.009 59.738 58.100 -0.618 0.000 1.148 132 Y CB -0.358 37.847 38.460 -0.425 0.000 0.972 132 Y HN 0.249 nan 8.280 nan 0.000 0.504 133 Q N -0.147 119.413 119.800 -0.400 0.000 2.079 133 Q HA -0.145 4.201 4.340 0.011 0.000 0.200 133 Q C 2.350 178.136 176.000 -0.356 0.000 0.974 133 Q CA 1.958 57.518 55.803 -0.405 0.000 0.840 133 Q CB -0.189 28.310 28.738 -0.397 0.000 0.898 133 Q HN 0.566 nan 8.270 nan 0.000 0.430 134 I N 0.655 121.046 120.570 -0.299 0.000 2.163 134 I HA -0.320 3.856 4.170 0.011 0.000 0.243 134 I C 2.158 178.105 176.117 -0.284 0.000 1.085 134 I CA 1.249 62.402 61.300 -0.245 0.000 1.347 134 I CB -0.255 37.637 38.000 -0.180 0.000 1.044 134 I HN 0.195 nan 8.210 nan 0.000 0.408 135 L N 0.009 121.028 121.223 -0.341 0.000 2.141 135 L HA -0.172 4.175 4.340 0.011 0.000 0.209 135 L C 2.756 179.402 176.870 -0.375 0.000 1.094 135 L CA 1.074 55.711 54.840 -0.339 0.000 0.763 135 L CB -0.483 41.351 42.059 -0.374 0.000 0.908 135 L HN 0.205 nan 8.230 nan 0.000 0.437 136 R N 0.166 120.369 120.500 -0.495 0.000 2.081 136 R HA -0.134 4.212 4.340 0.011 0.000 0.235 136 R C 2.255 178.366 176.300 -0.315 0.000 1.131 136 R CA 1.502 57.369 56.100 -0.389 0.000 0.960 136 R CB -0.452 29.556 30.300 -0.485 0.000 0.856 136 R HN 0.363 nan 8.270 nan 0.000 0.436 137 G N 0.862 109.452 108.800 -0.350 0.000 2.418 137 G HA2 -0.222 3.745 3.960 0.011 0.000 0.217 137 G HA3 -0.222 3.745 3.960 0.011 0.000 0.217 137 G C 1.459 176.116 174.900 -0.406 0.000 1.158 137 G CA 0.527 45.342 45.100 -0.476 0.000 0.771 137 G HN 0.227 nan 8.290 nan 0.000 0.545 138 L N 0.127 121.131 121.223 -0.364 0.000 2.083 138 L HA -0.056 4.291 4.340 0.011 0.000 0.209 138 L C 2.855 179.433 176.870 -0.485 0.000 1.083 138 L CA 1.391 55.938 54.840 -0.487 0.000 0.752 138 L CB -0.318 41.446 42.059 -0.492 0.000 0.899 138 L HN 0.232 nan 8.230 nan 0.000 0.433 139 K N -0.250 119.977 120.400 -0.288 0.000 2.044 139 K HA -0.292 4.035 4.320 0.011 0.000 0.210 139 K C 2.277 178.816 176.600 -0.103 0.000 1.049 139 K CA 2.061 58.265 56.287 -0.138 0.000 0.927 139 K CB -0.357 32.096 32.500 -0.077 0.000 0.713 139 K HN 0.172 nan 8.250 nan 0.000 0.443 140 Y N 1.374 121.493 120.300 -0.301 0.000 2.097 140 Y HA -0.227 4.328 4.550 0.008 0.000 0.282 140 Y C 2.013 177.784 175.900 -0.215 0.000 1.152 140 Y CA 1.945 59.878 58.100 -0.278 0.000 1.136 140 Y CB -0.254 37.858 38.460 -0.581 0.000 0.975 140 Y HN 0.027 nan 8.280 nan 0.000 0.498 141 I N -0.361 120.103 120.570 -0.178 0.000 2.127 141 I HA -0.416 3.760 4.170 0.011 0.000 0.241 141 I C 2.280 178.352 176.117 -0.075 0.000 1.075 141 I CA 2.090 63.271 61.300 -0.199 0.000 1.334 141 I CB -0.651 37.219 38.000 -0.217 0.000 1.040 141 I HN 0.368 nan 8.210 nan 0.000 0.405 142 H N -0.278 118.730 119.070 -0.104 0.000 2.421 142 H HA -0.125 4.437 4.556 0.010 0.000 0.298 142 H C 2.471 177.755 175.328 -0.072 0.000 1.087 142 H CA 1.134 57.145 56.048 -0.061 0.000 1.330 142 H CB 0.020 29.765 29.762 -0.028 0.000 1.388 142 H HN 0.407 nan 8.280 nan 0.000 0.526 143 S N 0.572 116.273 115.700 0.003 0.000 2.474 143 S HA -0.016 4.460 4.470 0.011 0.000 0.235 143 S C 1.957 176.522 174.600 -0.058 0.000 0.997 143 S CA 0.573 58.751 58.200 -0.038 0.000 0.949 143 S CB 0.088 63.242 63.200 -0.078 0.000 0.766 143 S HN 0.398 nan 8.310 nan 0.000 0.517 144 A N 0.908 123.667 122.820 -0.101 0.000 2.337 144 A HA 0.337 4.663 4.320 0.011 0.000 0.227 144 A C 0.329 177.920 177.584 0.012 0.000 1.259 144 A CA 0.157 52.158 52.037 -0.060 0.000 0.870 144 A CB -0.406 18.496 19.000 -0.162 0.000 0.927 144 A HN 0.338 nan 8.150 nan 0.000 0.497 145 D N -0.881 119.532 120.400 0.023 0.000 2.772 145 D HA -0.158 4.488 4.640 0.011 0.000 0.233 145 D C -0.248 176.089 176.300 0.062 0.000 1.143 145 D CA 1.139 55.164 54.000 0.042 0.000 0.700 145 D CB -1.613 39.216 40.800 0.049 0.000 1.076 145 D HN 0.592 nan 8.370 nan 0.000 0.430 146 I N 0.312 120.910 120.570 0.048 0.000 2.460 146 I HA 0.409 4.585 4.170 0.011 0.000 0.298 146 I C 0.766 176.969 176.117 0.144 0.000 0.989 146 I CA -0.874 60.462 61.300 0.059 0.000 1.173 146 I CB 1.553 39.519 38.000 -0.057 0.000 1.338 146 I HN -0.165 nan 8.210 nan 0.000 0.456 147 I N 4.416 125.076 120.570 0.150 0.000 2.433 147 I HA 0.217 4.394 4.170 0.011 0.000 0.292 147 I C 1.079 177.338 176.117 0.237 0.000 1.001 147 I CA -0.624 60.801 61.300 0.208 0.000 1.119 147 I CB 1.740 39.843 38.000 0.172 0.000 1.289 147 I HN 0.669 nan 8.210 nan 0.000 0.438 148 H N 6.307 125.504 119.070 0.212 0.000 2.276 148 H HA -0.048 4.514 4.556 0.010 0.000 0.301 148 H C 1.085 176.491 175.328 0.130 0.000 1.073 148 H CA 2.353 58.511 56.048 0.184 0.000 1.311 148 H CB 0.435 30.291 29.762 0.157 0.000 1.379 148 H HN 0.680 nan 8.280 nan 0.000 0.494 149 R N -1.309 119.385 120.500 0.323 0.000 3.415 149 R HA -0.177 4.169 4.340 0.011 0.000 0.433 149 R C -0.192 176.206 176.300 0.163 0.000 0.524 149 R CA 1.398 57.597 56.100 0.166 0.000 1.484 149 R CB -1.435 28.933 30.300 0.114 0.000 2.053 149 R HN 0.376 nan 8.270 nan 0.000 0.346 150 D N -0.019 120.606 120.400 0.375 0.000 3.007 150 D HA 0.199 4.846 4.640 0.011 0.000 0.363 150 D C -1.238 175.140 176.300 0.131 0.000 1.474 150 D CA -0.413 53.723 54.000 0.226 0.000 0.767 150 D CB 0.467 41.366 40.800 0.164 0.000 1.227 150 D HN 0.018 nan 8.370 nan 0.000 0.471 151 L N 2.172 123.331 121.223 -0.107 0.000 2.410 151 L HA 0.359 4.706 4.340 0.011 0.000 0.273 151 L C -0.003 176.739 176.870 -0.214 0.000 1.144 151 L CA 0.786 55.386 54.840 -0.400 0.000 0.863 151 L CB -0.004 41.818 42.059 -0.396 0.000 1.140 151 L HN 0.217 nan 8.230 nan 0.000 0.463 152 K N 2.968 123.189 120.400 -0.298 0.000 2.607 152 K HA 0.458 4.784 4.320 0.011 0.000 0.287 152 K C -2.771 173.582 176.600 -0.412 0.000 0.996 152 K CA -1.564 54.409 56.287 -0.523 0.000 0.876 152 K CB 0.744 32.972 32.500 -0.454 0.000 1.496 152 K HN 0.028 nan 8.250 nan 0.000 0.415 153 P HA -0.269 nan 4.420 nan 0.000 0.217 153 P C 1.282 178.509 177.300 -0.123 0.000 1.151 153 P CA 2.104 65.058 63.100 -0.242 0.000 0.849 153 P CB 0.051 31.636 31.700 -0.191 0.000 0.787 154 S N -0.599 115.036 115.700 -0.109 0.000 2.474 154 S HA -0.119 4.357 4.470 0.011 0.000 0.235 154 S C 1.194 175.825 174.600 0.050 0.000 0.997 154 S CA 1.065 59.257 58.200 -0.013 0.000 0.949 154 S CB -1.333 61.847 63.200 -0.033 0.000 0.766 154 S HN 0.259 nan 8.310 nan 0.000 0.517 155 N N 0.780 119.483 118.700 0.005 0.000 2.321 155 N HA 0.296 5.043 4.740 0.011 0.000 0.242 155 N C -0.686 174.840 175.510 0.027 0.000 1.141 155 N CA -0.353 52.733 53.050 0.061 0.000 0.864 155 N CB -0.165 38.389 38.487 0.113 0.000 1.100 155 N HN 0.374 nan 8.380 nan 0.000 0.510 156 L N 0.709 121.923 121.223 -0.015 0.000 2.318 156 L HA 0.696 5.042 4.340 0.011 0.000 0.277 156 L C -0.313 176.542 176.870 -0.025 0.000 1.008 156 L CA -1.058 53.760 54.840 -0.037 0.000 0.846 156 L CB 1.469 43.478 42.059 -0.083 0.000 1.220 156 L HN 0.132 nan 8.230 nan 0.000 0.423 157 A N 4.102 126.908 122.820 -0.024 0.000 2.301 157 A HA 0.784 5.111 4.320 0.011 0.000 0.298 157 A C -0.418 177.140 177.584 -0.044 0.000 1.185 157 A CA -0.359 51.656 52.037 -0.038 0.000 0.830 157 A CB 0.989 19.958 19.000 -0.052 0.000 1.112 157 A HN 0.420 nan 8.150 nan 0.000 0.508 158 V N 3.453 123.344 119.914 -0.038 0.000 2.760 158 V HA 0.345 4.472 4.120 0.011 0.000 0.309 158 V C -0.378 175.707 176.094 -0.016 0.000 1.077 158 V CA -0.914 61.365 62.300 -0.035 0.000 0.910 158 V CB 1.977 33.779 31.823 -0.035 0.000 1.008 158 V HN 1.130 nan 8.190 nan 0.000 0.424 159 N N 2.456 121.153 118.700 -0.005 0.000 2.538 159 N HA 0.320 5.067 4.740 0.011 0.000 0.292 159 N C 0.663 176.192 175.510 0.031 0.000 1.262 159 N CA -0.619 52.439 53.050 0.013 0.000 0.976 159 N CB 0.588 39.084 38.487 0.016 0.000 1.161 159 N HN 0.491 nan 8.380 nan 0.000 0.598 160 E N -0.742 119.480 120.200 0.037 0.000 2.118 160 E HA -0.146 4.211 4.350 0.011 0.000 0.195 160 E C 0.242 176.884 176.600 0.069 0.000 0.992 160 E CA 1.563 57.989 56.400 0.043 0.000 0.804 160 E CB -0.367 29.356 29.700 0.038 0.000 0.741 160 E HN 0.590 nan 8.360 nan 0.000 0.458 161 D N -0.765 119.687 120.400 0.086 0.000 2.352 161 D HA 0.033 4.680 4.640 0.011 0.000 0.232 161 D C 0.002 176.440 176.300 0.229 0.000 1.055 161 D CA 0.195 54.273 54.000 0.130 0.000 0.891 161 D CB -0.184 40.683 40.800 0.113 0.000 0.897 161 D HN 0.137 nan 8.370 nan 0.000 0.529 162 C N 0.567 119.974 119.300 0.178 0.000 4.400 162 C HA -0.189 4.278 4.460 0.011 0.000 0.275 162 C C 0.610 175.647 174.990 0.079 0.000 1.391 162 C CA -0.239 58.890 59.018 0.184 0.000 1.816 162 C CB -2.361 25.600 27.740 0.367 0.000 1.404 162 C HN 0.407 nan 8.230 nan 0.000 0.754 163 E N -0.199 120.055 120.200 0.090 0.000 2.360 163 E HA 0.442 4.798 4.350 0.011 0.000 0.269 163 E C -0.076 176.465 176.600 -0.098 0.000 1.022 163 E CA 0.110 56.498 56.400 -0.019 0.000 0.887 163 E CB 0.798 30.522 29.700 0.041 0.000 0.990 163 E HN 0.576 nan 8.360 nan 0.000 0.426 164 L N 2.758 123.880 121.223 -0.168 0.000 2.362 164 L HA 0.486 4.833 4.340 0.011 0.000 0.271 164 L C -1.237 175.566 176.870 -0.113 0.000 1.002 164 L CA -0.563 54.188 54.840 -0.149 0.000 0.818 164 L CB 1.154 43.086 42.059 -0.211 0.000 1.298 164 L HN 0.393 nan 8.230 nan 0.000 0.420 165 K N 5.389 125.746 120.400 -0.072 0.000 2.468 165 K HA 0.506 4.832 4.320 0.011 0.000 0.252 165 K C -1.321 175.282 176.600 0.004 0.000 0.932 165 K CA -0.623 55.645 56.287 -0.032 0.000 0.794 165 K CB 2.527 35.023 32.500 -0.007 0.000 1.241 165 K HN 0.501 nan 8.250 nan 0.000 0.428 166 I N 4.194 124.786 120.570 0.036 0.000 2.396 166 I HA 0.146 4.323 4.170 0.011 0.000 0.289 166 I C -0.096 176.192 176.117 0.285 0.000 1.056 166 I CA -0.377 60.994 61.300 0.118 0.000 1.365 166 I CB 0.326 38.388 38.000 0.103 0.000 1.407 166 I HN 0.305 nan 8.210 nan 0.000 0.509 167 L N 5.777 127.144 121.223 0.240 0.000 2.375 167 L HA 0.375 4.722 4.340 0.011 0.000 0.268 167 L C 0.457 177.440 176.870 0.188 0.000 1.058 167 L CA -0.349 54.602 54.840 0.184 0.000 0.803 167 L CB 0.722 42.836 42.059 0.091 0.000 1.212 167 L HN 0.625 nan 8.230 nan 0.000 0.451 168 D N 0.230 120.529 120.400 -0.169 0.000 3.041 168 D HA -0.212 4.434 4.640 0.011 0.000 0.220 168 D C -0.344 175.605 176.300 -0.585 0.000 1.157 168 D CA 0.874 54.695 54.000 -0.300 0.000 0.876 168 D CB -1.333 39.432 40.800 -0.058 0.000 1.107 168 D HN 0.295 nan 8.370 nan 0.000 0.422 169 F N -1.130 118.580 119.950 -0.401 0.000 2.506 169 F HA 0.463 4.997 4.527 0.013 0.000 0.351 169 F C 1.758 177.361 175.800 -0.329 0.000 1.136 169 F CA -0.090 57.536 58.000 -0.624 0.000 1.298 169 F CB 0.429 39.321 39.000 -0.179 0.000 1.145 169 F HN 0.009 nan 8.300 nan 0.000 0.593 170 G N 1.671 110.412 108.800 -0.098 0.000 2.155 170 G HA2 -0.230 3.737 3.960 0.011 0.000 0.257 170 G HA3 -0.230 3.737 3.960 0.011 0.000 0.257 170 G C -0.101 174.773 174.900 -0.042 0.000 0.983 170 G CA 0.185 45.290 45.100 0.009 0.000 0.676 170 G HN 0.633 nan 8.290 nan 0.000 0.528 176 D N 0.396 120.796 120.400 0.001 0.000 2.144 176 D HA -0.053 4.593 4.640 0.011 0.000 0.199 176 D C 1.481 177.792 176.300 0.018 0.000 0.984 176 D CA 1.800 55.808 54.000 0.013 0.000 0.834 176 D CB -0.232 40.565 40.800 -0.005 0.000 0.955 176 D HN 0.794 nan 8.370 nan 0.000 0.465 177 D N 0.727 121.129 120.400 0.003 0.000 2.117 177 D HA -0.143 4.504 4.640 0.011 0.000 0.197 177 D C 1.825 178.121 176.300 -0.006 0.000 0.987 177 D CA 1.124 55.124 54.000 0.000 0.000 0.829 177 D CB 0.039 40.835 40.800 -0.007 0.000 0.961 177 D HN 0.365 nan 8.370 nan 0.000 0.460 178 E N -0.596 119.593 120.200 -0.019 0.000 2.481 178 E HA -0.079 4.277 4.350 0.011 0.000 0.195 178 E C 1.346 177.910 176.600 -0.060 0.000 1.047 178 E CA 0.274 56.648 56.400 -0.043 0.000 0.867 178 E CB -0.091 29.579 29.700 -0.051 0.000 0.858 178 E HN 0.359 nan 8.360 nan 0.000 0.513 179 M N 1.408 120.993 119.600 -0.026 0.000 2.428 179 M HA 0.133 4.620 4.480 0.011 0.000 0.239 179 M C 0.166 176.479 176.300 0.022 0.000 1.121 179 M CA 0.435 55.716 55.300 -0.032 0.000 1.019 179 M CB 0.524 33.135 32.600 0.019 0.000 1.485 179 M HN -0.118 nan 8.290 nan 0.000 0.484 180 T N 1.269 115.850 114.554 0.044 0.000 2.817 180 T HA 0.555 4.911 4.350 0.011 0.000 0.293 180 T C 0.737 175.467 174.700 0.050 0.000 0.964 180 T CA 0.555 62.708 62.100 0.090 0.000 1.085 180 T CB 1.424 70.330 68.868 0.063 0.000 0.921 180 T HN 0.658 nan 8.240 nan 0.000 0.502 181 G N 2.157 111.015 108.800 0.097 0.000 2.568 181 G HA2 -0.232 3.734 3.960 0.011 0.000 0.222 181 G HA3 -0.232 3.734 3.960 0.011 0.000 0.222 181 G C -0.688 174.314 174.900 0.170 0.000 1.321 181 G CA -0.610 44.566 45.100 0.127 0.000 0.893 181 G HN 0.742 nan 8.290 nan 0.000 0.569 182 Y N 1.697 122.055 120.300 0.097 0.000 2.570 182 Y HA 0.462 5.018 4.550 0.011 0.000 0.336 182 Y C 0.896 176.806 175.900 0.015 0.000 1.284 182 Y CA 0.071 58.309 58.100 0.230 0.000 1.761 182 Y CB -0.294 38.316 38.460 0.249 0.000 1.724 182 Y HN 1.029 nan 8.280 nan 0.000 0.455 183 V N 1.021 120.608 119.914 -0.544 0.000 2.638 183 V HA 0.713 4.839 4.120 0.011 0.000 0.306 183 V C 0.665 175.680 176.094 -1.798 0.000 1.052 183 V CA -0.428 61.317 62.300 -0.924 0.000 0.885 183 V CB 1.097 32.657 31.823 -0.438 0.000 0.999 183 V HN 0.488 nan 8.190 nan 0.000 0.424 184 A N 2.691 124.509 122.820 -1.669 0.000 2.178 184 A HA -0.066 4.260 4.320 0.011 0.000 0.218 184 A C 2.037 179.380 177.584 -0.402 0.000 1.157 184 A CA 2.168 53.554 52.037 -1.085 0.000 0.689 184 A CB -0.840 17.946 19.000 -0.357 0.000 0.787 184 A HN 1.515 nan 8.150 nan 0.000 0.465 185 T N -3.483 110.824 114.554 -0.412 0.000 3.007 185 T HA -0.040 4.316 4.350 0.011 0.000 0.270 185 T C 1.691 176.307 174.700 -0.141 0.000 1.107 185 T CA 1.312 63.297 62.100 -0.190 0.000 1.118 185 T CB -0.115 68.647 68.868 -0.176 0.000 0.889 185 T HN 0.511 nan 8.240 nan 0.000 0.506 186 R N -1.562 118.784 120.500 -0.256 0.000 2.419 186 R HA 0.184 4.530 4.340 0.011 0.000 0.235 186 R C 1.190 177.490 176.300 0.000 0.000 0.899 186 R CA -0.239 55.766 56.100 -0.157 0.000 1.048 186 R CB 0.220 30.365 30.300 -0.258 0.000 1.182 186 R HN 0.352 nan 8.270 nan 0.000 0.544 187 W N 0.092 121.309 121.300 -0.139 0.000 2.465 187 W HA -0.079 4.588 4.660 0.010 0.000 0.268 187 W C 0.612 176.909 176.519 -0.370 0.000 1.242 187 W CA 0.626 57.779 57.345 -0.320 0.000 1.248 187 W CB -0.444 28.677 29.460 -0.566 0.000 1.118 187 W HN 0.142 nan 8.180 nan 0.000 0.587 188 Y N -0.352 120.121 120.300 0.289 0.000 2.507 188 Y HA 0.245 4.802 4.550 0.011 0.000 0.254 188 Y C 1.138 177.214 175.900 0.292 0.000 1.171 188 Y CA -0.376 57.885 58.100 0.268 0.000 1.238 188 Y CB -0.242 38.308 38.460 0.151 0.000 1.148 188 Y HN -0.432 nan 8.280 nan 0.000 0.525 189 R N 1.460 122.124 120.500 0.273 0.000 2.390 189 R HA 0.498 4.844 4.340 0.011 0.000 0.291 189 R C 0.278 176.531 176.300 -0.078 0.000 1.070 189 R CA -0.292 55.861 56.100 0.089 0.000 1.014 189 R CB 0.850 31.116 30.300 -0.056 0.000 1.007 189 R HN 0.170 nan 8.270 nan 0.000 0.466 190 A N 5.365 128.009 122.820 -0.294 0.000 2.498 190 A HA 0.150 4.476 4.320 0.011 0.000 0.239 190 A C -1.115 175.950 177.584 -0.865 0.000 1.068 190 A CA -0.989 50.485 52.037 -0.940 0.000 0.766 190 A CB 0.010 18.681 19.000 -0.548 0.000 1.003 190 A HN 0.488 nan 8.150 nan 0.000 0.497 191 P HA -0.225 nan 4.420 nan 0.000 0.216 191 P C 1.122 177.626 177.300 -1.326 0.000 1.150 191 P CA 1.635 64.082 63.100 -1.087 0.000 0.837 191 P CB 0.014 31.032 31.700 -1.137 0.000 0.786 192 E N 0.275 119.836 120.200 -1.066 0.000 2.204 192 E HA -0.163 4.194 4.350 0.011 0.000 0.195 192 E C 2.096 178.451 176.600 -0.410 0.000 0.990 192 E CA 0.921 56.924 56.400 -0.661 0.000 0.821 192 E CB -1.044 28.604 29.700 -0.086 0.000 0.750 192 E HN 0.332 nan 8.360 nan 0.000 0.477 193 I N -0.431 119.874 120.570 -0.441 0.000 2.731 193 I HA -0.007 4.170 4.170 0.011 0.000 0.260 193 I C 2.635 178.581 176.117 -0.286 0.000 1.138 193 I CA 0.189 61.273 61.300 -0.360 0.000 1.461 193 I CB 0.053 37.702 38.000 -0.585 0.000 1.128 193 I HN 0.020 nan 8.210 nan 0.000 0.438 194 M N 0.387 119.779 119.600 -0.347 0.000 2.213 194 M HA -0.145 4.341 4.480 0.011 0.000 0.263 194 M C 0.867 177.099 176.300 -0.112 0.000 1.062 194 M CA 1.879 57.043 55.300 -0.227 0.000 1.105 194 M CB 0.147 32.575 32.600 -0.287 0.000 1.385 194 M HN 0.253 nan 8.290 nan 0.000 0.417 195 L N -0.171 120.896 121.223 -0.261 0.000 3.168 195 L HA 0.272 4.618 4.340 0.011 0.000 0.277 195 L C -0.335 176.527 176.870 -0.012 0.000 1.245 195 L CA -0.341 54.429 54.840 -0.117 0.000 1.035 195 L CB -0.211 41.785 42.059 -0.105 0.000 1.399 195 L HN 0.330 nan 8.230 nan 0.000 0.580 196 N N -0.636 118.044 118.700 -0.034 0.000 2.699 196 N HA -0.252 4.495 4.740 0.011 0.000 0.256 196 N C 0.438 176.093 175.510 0.241 0.000 0.993 196 N CA 0.330 53.439 53.050 0.098 0.000 0.759 196 N CB -0.606 37.941 38.487 0.100 0.000 0.906 196 N HN 0.423 nan 8.380 nan 0.000 0.541 197 W N -0.038 121.286 121.300 0.040 0.000 2.388 197 W HA 0.089 4.755 4.660 0.010 0.000 0.294 197 W C 1.395 177.942 176.519 0.046 0.000 1.212 197 W CA 0.909 58.273 57.345 0.032 0.000 1.271 197 W CB -0.335 29.128 29.460 0.005 0.000 1.126 197 W HN 0.434 nan 8.180 nan 0.000 0.535 198 M N -2.932 116.851 119.600 0.304 0.000 3.012 198 M HA 0.253 4.739 4.480 0.011 0.000 0.272 198 M C -0.984 175.446 176.300 0.218 0.000 1.187 198 M CA -1.062 54.370 55.300 0.219 0.000 0.813 198 M CB 1.704 34.420 32.600 0.194 0.000 1.626 198 M HN -0.204 nan 8.290 nan 0.000 0.507 199 H N 2.313 121.414 119.070 0.053 0.000 3.138 199 H HA 0.349 4.911 4.556 0.010 0.000 0.275 199 H C -1.581 173.735 175.328 -0.021 0.000 0.997 199 H CA 0.395 56.412 56.048 -0.052 0.000 1.460 199 H CB -0.231 29.484 29.762 -0.078 0.000 1.524 199 H HN 0.514 nan 8.280 nan 0.000 0.532 200 Y N 3.310 123.475 120.300 -0.226 0.000 2.354 200 Y HA 0.390 4.947 4.550 0.010 0.000 0.322 200 Y C -0.133 175.544 175.900 -0.372 0.000 1.253 200 Y CA -1.285 56.673 58.100 -0.237 0.000 1.272 200 Y CB 0.604 39.002 38.460 -0.104 0.000 1.255 200 Y HN 0.738 nan 8.280 nan 0.000 0.500 201 N N -0.264 118.418 118.700 -0.031 0.000 3.100 201 N HA 0.242 4.988 4.740 0.011 0.000 0.344 201 N C 0.264 175.776 175.510 0.003 0.000 1.413 201 N CA -0.814 52.184 53.050 -0.087 0.000 0.752 201 N CB 0.475 38.887 38.487 -0.124 0.000 1.519 201 N HN 0.723 nan 8.380 nan 0.000 0.620 202 Q N -1.050 118.678 119.800 -0.121 0.000 2.234 202 Q HA -0.132 4.214 4.340 0.011 0.000 0.206 202 Q C 1.065 176.964 176.000 -0.169 0.000 0.980 202 Q CA 2.100 57.714 55.803 -0.314 0.000 0.869 202 Q CB -0.621 27.721 28.738 -0.660 0.000 0.912 202 Q HN 0.876 nan 8.270 nan 0.000 0.436 203 T N -1.493 113.036 114.554 -0.040 0.000 3.051 203 T HA -0.067 4.290 4.350 0.011 0.000 0.269 203 T C 1.951 176.726 174.700 0.124 0.000 1.127 203 T CA 0.896 63.035 62.100 0.065 0.000 1.107 203 T CB -0.628 68.286 68.868 0.076 0.000 0.898 203 T HN 0.278 nan 8.240 nan 0.000 0.517 204 V N 0.449 120.415 119.914 0.086 0.000 2.392 204 V HA -0.185 3.941 4.120 0.011 0.000 0.249 204 V C 2.072 178.264 176.094 0.163 0.000 1.059 204 V CA 2.005 64.349 62.300 0.073 0.000 1.051 204 V CB -0.837 30.947 31.823 -0.065 0.000 0.658 204 V HN 0.241 nan 8.190 nan 0.000 0.455 205 D N 0.539 121.047 120.400 0.180 0.000 2.178 205 D HA -0.050 4.596 4.640 0.011 0.000 0.202 205 D C 2.186 178.605 176.300 0.198 0.000 0.974 205 D CA 1.342 55.468 54.000 0.210 0.000 0.841 205 D CB -0.129 40.868 40.800 0.328 0.000 0.953 205 D HN 0.425 nan 8.370 nan 0.000 0.478 206 I N 0.342 121.044 120.570 0.220 0.000 2.315 206 I HA -0.205 3.971 4.170 0.011 0.000 0.248 206 I C 2.365 178.598 176.117 0.193 0.000 1.117 206 I CA 0.628 62.035 61.300 0.178 0.000 1.404 206 I CB -1.040 37.060 38.000 0.168 0.000 1.071 206 I HN 0.275 nan 8.210 nan 0.000 0.419 207 W N 2.204 123.552 121.300 0.081 0.000 2.318 207 W HA -0.270 4.396 4.660 0.010 0.000 0.313 207 W C 2.542 179.135 176.519 0.124 0.000 1.221 207 W CA 2.055 59.460 57.345 0.099 0.000 1.266 207 W CB -0.299 29.203 29.460 0.070 0.000 1.150 207 W HN 0.114 nan 8.180 nan 0.000 0.496 208 S N 0.733 116.624 115.700 0.318 0.000 2.370 208 S HA -0.203 4.274 4.470 0.011 0.000 0.226 208 S C 1.837 176.497 174.600 0.101 0.000 1.033 208 S CA 1.801 60.144 58.200 0.237 0.000 1.011 208 S CB -0.866 62.444 63.200 0.183 0.000 0.852 208 S HN 0.143 nan 8.310 nan 0.000 0.457 209 V N 1.839 121.781 119.914 0.047 0.000 2.332 209 V HA -0.180 3.947 4.120 0.011 0.000 0.248 209 V C 2.646 178.723 176.094 -0.029 0.000 1.055 209 V CA 1.943 64.243 62.300 -0.000 0.000 1.038 209 V CB -1.613 30.209 31.823 -0.001 0.000 0.651 209 V HN 0.594 nan 8.190 nan 0.000 0.450 210 G N -1.038 107.715 108.800 -0.078 0.000 2.446 210 G HA2 -0.285 3.682 3.960 0.011 0.000 0.217 210 G HA3 -0.285 3.682 3.960 0.011 0.000 0.217 210 G C 1.731 176.519 174.900 -0.187 0.000 1.168 210 G CA 1.398 46.397 45.100 -0.169 0.000 0.771 210 G HN 0.548 nan 8.290 nan 0.000 0.551 211 C N 0.270 119.474 119.300 -0.160 0.000 2.429 211 C HA 0.064 4.531 4.460 0.011 0.000 0.277 211 C C 2.847 177.882 174.990 0.074 0.000 1.262 211 C CA 0.454 59.428 59.018 -0.073 0.000 1.733 211 C CB -0.996 26.803 27.740 0.100 0.000 2.010 211 C HN 0.469 nan 8.230 nan 0.000 0.483 212 I N 0.449 121.095 120.570 0.126 0.000 2.163 212 I HA -0.271 3.906 4.170 0.011 0.000 0.240 212 I C 2.672 178.799 176.117 0.017 0.000 1.081 212 I CA 1.744 63.097 61.300 0.087 0.000 1.353 212 I CB -0.508 37.483 38.000 -0.015 0.000 1.054 212 I HN 0.342 nan 8.210 nan 0.000 0.407 213 M N 0.963 120.549 119.600 -0.024 0.000 2.082 213 M HA -0.275 4.212 4.480 0.011 0.000 0.258 213 M C 2.427 178.661 176.300 -0.110 0.000 1.069 213 M CA 2.440 57.711 55.300 -0.049 0.000 1.102 213 M CB -0.185 32.375 32.600 -0.068 0.000 1.336 213 M HN 0.273 nan 8.290 nan 0.000 0.404 214 A N -0.139 122.575 122.820 -0.177 0.000 1.908 214 A HA -0.269 4.057 4.320 0.011 0.000 0.218 214 A C 1.969 179.522 177.584 -0.052 0.000 1.181 214 A CA 2.180 54.092 52.037 -0.208 0.000 0.627 214 A CB -1.047 17.840 19.000 -0.188 0.000 0.818 214 A HN 0.749 nan 8.150 nan 0.000 0.445 215 E N -0.207 119.979 120.200 -0.025 0.000 2.110 215 E HA -0.150 4.206 4.350 0.011 0.000 0.193 215 E C 1.893 178.508 176.600 0.025 0.000 0.988 215 E CA 1.020 57.429 56.400 0.015 0.000 0.804 215 E CB -0.202 29.546 29.700 0.080 0.000 0.745 215 E HN 0.655 nan 8.360 nan 0.000 0.458 216 L N 0.346 121.582 121.223 0.021 0.000 2.141 216 L HA -0.166 4.181 4.340 0.011 0.000 0.209 216 L C 2.435 179.327 176.870 0.037 0.000 1.094 216 L CA 0.700 55.560 54.840 0.033 0.000 0.763 216 L CB -0.295 41.790 42.059 0.043 0.000 0.908 216 L HN 0.253 nan 8.230 nan 0.000 0.437 217 L N -0.640 120.592 121.223 0.015 0.000 2.179 217 L HA -0.108 4.239 4.340 0.011 0.000 0.208 217 L C 2.522 179.422 176.870 0.048 0.000 1.096 217 L CA 1.636 56.489 54.840 0.021 0.000 0.779 217 L CB -0.431 41.599 42.059 -0.049 0.000 0.922 217 L HN 0.418 nan 8.230 nan 0.000 0.443 218 T N -5.511 109.075 114.554 0.052 0.000 2.990 218 T HA 0.253 4.610 4.350 0.011 0.000 0.249 218 T C 1.492 176.205 174.700 0.022 0.000 1.039 218 T CA 0.491 62.622 62.100 0.051 0.000 1.036 218 T CB 0.812 69.717 68.868 0.061 0.000 0.994 218 T HN 0.328 nan 8.240 nan 0.000 0.489 219 G N 2.063 110.876 108.800 0.021 0.000 2.162 219 G HA2 -0.206 3.761 3.960 0.011 0.000 0.260 219 G HA3 -0.206 3.761 3.960 0.011 0.000 0.260 219 G C 0.001 174.903 174.900 0.003 0.000 0.976 219 G CA -0.074 45.036 45.100 0.016 0.000 0.655 219 G HN 0.671 nan 8.290 nan 0.000 0.533 220 R N 0.265 120.755 120.500 -0.017 0.000 2.686 220 R HA 0.531 4.878 4.340 0.011 0.000 0.286 220 R C 0.033 176.274 176.300 -0.099 0.000 0.969 220 R CA -0.449 55.616 56.100 -0.058 0.000 0.898 220 R CB 0.733 30.983 30.300 -0.084 0.000 1.183 220 R HN 0.152 nan 8.270 nan 0.000 0.456 221 T N 2.939 117.397 114.554 -0.159 0.000 2.905 221 T HA -0.054 4.303 4.350 0.011 0.000 0.299 221 T C 1.620 176.106 174.700 -0.357 0.000 1.024 221 T CA -0.070 61.861 62.100 -0.282 0.000 1.151 221 T CB 0.435 68.956 68.868 -0.577 0.000 0.987 221 T HN 0.361 nan 8.240 nan 0.000 0.535 222 L N 2.870 123.843 121.223 -0.416 0.000 2.005 222 L HA 0.237 4.583 4.340 0.011 0.000 0.207 222 L C 0.567 176.967 176.870 -0.783 0.000 1.072 222 L CA 1.642 56.095 54.840 -0.645 0.000 0.744 222 L CB -0.231 41.329 42.059 -0.833 0.000 0.895 222 L HN 0.717 nan 8.230 nan 0.000 0.433 223 F N 1.147 120.929 119.950 -0.280 0.000 2.449 223 F HA 0.371 4.904 4.527 0.010 0.000 0.329 223 F C -1.978 173.511 175.800 -0.518 0.000 1.245 223 F CA -1.728 56.117 58.000 -0.257 0.000 1.193 223 F CB 0.374 39.329 39.000 -0.075 0.000 1.425 223 F HN 0.036 nan 8.300 nan 0.000 0.544 224 P HA 0.100 nan 4.420 nan 0.000 0.230 224 P C 0.591 177.668 177.300 -0.371 0.000 1.791 224 P CA 0.252 62.593 63.100 -1.265 0.000 1.020 224 P CB 0.190 31.288 31.700 -1.004 0.000 1.977 225 G N 1.278 110.043 108.800 -0.058 0.000 2.491 225 G HA2 0.186 4.152 3.960 0.011 0.000 0.242 225 G HA3 0.186 4.152 3.960 0.011 0.000 0.242 225 G C 1.177 176.344 174.900 0.444 0.000 1.266 225 G CA -0.164 45.065 45.100 0.214 0.000 0.844 225 G HN 0.328 nan 8.290 nan 0.000 0.571 226 T N -1.671 113.098 114.554 0.358 0.000 3.067 226 T HA 0.168 4.524 4.350 0.011 0.000 0.261 226 T C 0.444 175.303 174.700 0.264 0.000 1.110 226 T CA 0.942 63.267 62.100 0.375 0.000 1.113 226 T CB -0.292 68.693 68.868 0.195 0.000 0.917 226 T HN 0.771 nan 8.240 nan 0.000 0.499 227 D N -2.089 118.438 120.400 0.211 0.000 2.738 227 D HA 0.193 4.839 4.640 0.011 0.000 0.308 227 D C 0.467 176.861 176.300 0.158 0.000 1.311 227 D CA -0.917 53.194 54.000 0.185 0.000 0.799 227 D CB 0.096 40.997 40.800 0.169 0.000 1.332 227 D HN -0.047 nan 8.370 nan 0.000 0.441 228 H N -0.530 118.567 119.070 0.045 0.000 2.319 228 H HA -0.092 4.470 4.556 0.011 0.000 0.297 228 H C 1.532 176.879 175.328 0.032 0.000 1.097 228 H CA 1.513 57.572 56.048 0.018 0.000 1.285 228 H CB 0.080 29.831 29.762 -0.018 0.000 1.368 228 H HN 0.311 nan 8.280 nan 0.000 0.495 229 I N 0.847 121.521 120.570 0.174 0.000 2.202 229 I HA -0.197 3.980 4.170 0.011 0.000 0.242 229 I C 2.314 178.511 176.117 0.134 0.000 1.091 229 I CA 1.176 62.561 61.300 0.142 0.000 1.368 229 I CB -1.084 36.974 38.000 0.096 0.000 1.058 229 I HN 0.190 nan 8.210 nan 0.000 0.410 230 D N 0.698 121.170 120.400 0.120 0.000 2.123 230 D HA -0.276 4.370 4.640 0.011 0.000 0.196 230 D C 2.268 178.624 176.300 0.094 0.000 0.992 230 D CA 1.508 55.572 54.000 0.106 0.000 0.833 230 D CB 0.005 40.873 40.800 0.114 0.000 0.954 230 D HN 0.326 nan 8.370 nan 0.000 0.455 231 Q N -0.807 119.048 119.800 0.092 0.000 2.084 231 Q HA -0.155 4.192 4.340 0.011 0.000 0.202 231 Q C 2.184 178.177 176.000 -0.013 0.000 0.978 231 Q CA 1.086 56.923 55.803 0.056 0.000 0.844 231 Q CB -0.229 28.540 28.738 0.052 0.000 0.898 231 Q HN 0.373 nan 8.270 nan 0.000 0.426 232 L N 1.023 122.254 121.223 0.013 0.000 2.042 232 L HA -0.192 4.154 4.340 0.011 0.000 0.210 232 L C 1.809 178.691 176.870 0.020 0.000 1.076 232 L CA 1.903 56.747 54.840 0.006 0.000 0.749 232 L CB -0.252 41.878 42.059 0.118 0.000 0.893 232 L HN 0.075 nan 8.230 nan 0.000 0.432 233 K N -0.769 119.666 120.400 0.059 0.000 2.097 233 K HA -0.116 4.211 4.320 0.011 0.000 0.205 233 K C 2.064 178.689 176.600 0.041 0.000 1.050 233 K CA 1.544 57.865 56.287 0.056 0.000 0.938 233 K CB -0.294 32.249 32.500 0.071 0.000 0.718 233 K HN 0.351 nan 8.250 nan 0.000 0.442 234 L N 0.744 121.993 121.223 0.043 0.000 2.046 234 L HA -0.179 4.167 4.340 0.011 0.000 0.208 234 L C 2.358 179.266 176.870 0.063 0.000 1.077 234 L CA 1.133 56.029 54.840 0.094 0.000 0.747 234 L CB -0.459 41.701 42.059 0.168 0.000 0.896 234 L HN 0.152 nan 8.230 nan 0.000 0.432 235 I N -0.102 120.334 120.570 -0.224 0.000 2.127 235 I HA -0.336 3.841 4.170 0.011 0.000 0.241 235 I C 2.401 178.494 176.117 -0.039 0.000 1.075 235 I CA 1.540 62.560 61.300 -0.467 0.000 1.334 235 I CB -0.254 37.434 38.000 -0.521 0.000 1.040 235 I HN 0.209 nan 8.210 nan 0.000 0.405 236 L N -0.043 121.185 121.223 0.009 0.000 2.201 236 L HA -0.154 4.192 4.340 0.011 0.000 0.212 236 L C 2.678 179.598 176.870 0.082 0.000 1.105 236 L CA 0.903 55.784 54.840 0.069 0.000 0.775 236 L CB -0.583 41.511 42.059 0.059 0.000 0.913 236 L HN 0.233 nan 8.230 nan 0.000 0.440 237 R N 0.411 120.954 120.500 0.072 0.000 2.096 237 R HA -0.194 4.153 4.340 0.011 0.000 0.235 237 R C 2.267 178.619 176.300 0.086 0.000 1.127 237 R CA 1.325 57.465 56.100 0.067 0.000 0.968 237 R CB -0.081 30.248 30.300 0.049 0.000 0.861 237 R HN 0.205 nan 8.270 nan 0.000 0.440 238 L N 0.133 121.434 121.223 0.130 0.000 2.049 238 L HA -0.052 4.294 4.340 0.011 0.000 0.203 238 L C 1.940 178.961 176.870 0.251 0.000 1.074 238 L CA 1.502 56.421 54.840 0.132 0.000 0.749 238 L CB -0.000 42.154 42.059 0.159 0.000 0.907 238 L HN 0.150 nan 8.230 nan 0.000 0.439 239 V N -2.391 117.698 119.914 0.291 0.000 3.647 239 V HA 0.571 4.697 4.120 0.011 0.000 0.279 239 V C 0.897 177.126 176.094 0.225 0.000 1.314 239 V CA 0.106 62.611 62.300 0.342 0.000 1.125 239 V CB -1.177 30.892 31.823 0.411 0.000 0.907 239 V HN 0.634 nan 8.190 nan 0.000 0.434 240 G N 1.128 110.027 108.800 0.166 0.000 2.712 240 G HA2 -0.055 3.912 3.960 0.011 0.000 0.686 240 G HA3 -0.055 3.912 3.960 0.011 0.000 0.686 240 G C -0.245 174.710 174.900 0.092 0.000 1.321 240 G CA -0.320 44.846 45.100 0.111 0.000 0.813 240 G HN 1.303 nan 8.290 nan 0.000 0.599 241 T N 0.760 115.346 114.554 0.054 0.000 2.898 241 T HA 0.598 4.954 4.350 0.011 0.000 0.301 241 T C -1.591 173.120 174.700 0.018 0.000 1.049 241 T CA -0.447 61.669 62.100 0.027 0.000 1.095 241 T CB 1.290 70.153 68.868 -0.008 0.000 0.976 241 T HN 0.697 nan 8.240 nan 0.000 0.539 242 P HA 0.278 nan 4.420 nan 0.000 0.269 242 P C 0.509 177.785 177.300 -0.041 0.000 1.209 242 P CA -0.200 62.880 63.100 -0.033 0.000 0.776 242 P CB 0.280 31.906 31.700 -0.123 0.000 0.876 243 G N 0.465 109.250 108.800 -0.025 0.000 2.557 243 G HA2 0.392 4.358 3.960 0.011 0.000 0.292 243 G HA3 0.392 4.358 3.960 0.011 0.000 0.292 243 G C 1.108 175.982 174.900 -0.043 0.000 1.237 243 G CA -0.075 45.010 45.100 -0.026 0.000 0.978 243 G HN 0.465 nan 8.290 nan 0.000 0.498 244 A N -0.999 121.800 122.820 -0.036 0.000 1.940 244 A HA -0.069 4.257 4.320 0.011 0.000 0.219 244 A C 2.041 179.600 177.584 -0.041 0.000 1.176 244 A CA 2.168 54.180 52.037 -0.041 0.000 0.631 244 A CB -0.609 18.373 19.000 -0.030 0.000 0.814 244 A HN 0.777 nan 8.150 nan 0.000 0.446 245 E N -0.666 119.518 120.200 -0.027 0.000 2.038 245 E HA -0.224 4.133 4.350 0.011 0.000 0.195 245 E C 1.939 178.522 176.600 -0.028 0.000 1.000 245 E CA 1.525 57.914 56.400 -0.019 0.000 0.803 245 E CB -0.220 29.477 29.700 -0.005 0.000 0.750 245 E HN 0.448 nan 8.360 nan 0.000 0.448 246 L N 1.045 122.249 121.223 -0.033 0.000 2.046 246 L HA -0.145 4.202 4.340 0.011 0.000 0.208 246 L C 2.203 179.008 176.870 -0.108 0.000 1.077 246 L CA 1.436 56.248 54.840 -0.048 0.000 0.747 246 L CB -0.552 41.485 42.059 -0.035 0.000 0.896 246 L HN 0.237 nan 8.230 nan 0.000 0.432 247 L N -0.492 120.653 121.223 -0.131 0.000 2.043 247 L HA -0.311 4.036 4.340 0.011 0.000 0.212 247 L C 2.631 179.424 176.870 -0.129 0.000 1.075 247 L CA 1.738 56.476 54.840 -0.169 0.000 0.752 247 L CB -0.563 41.414 42.059 -0.138 0.000 0.891 247 L HN 0.283 nan 8.230 nan 0.000 0.432 248 K N -0.079 120.273 120.400 -0.081 0.000 2.152 248 K HA -0.201 4.126 4.320 0.011 0.000 0.206 248 K C 1.973 178.545 176.600 -0.046 0.000 1.048 248 K CA 1.345 57.599 56.287 -0.055 0.000 0.933 248 K CB -0.045 32.434 32.500 -0.034 0.000 0.721 248 K HN 0.329 nan 8.250 nan 0.000 0.447 249 K N 0.458 120.830 120.400 -0.046 0.000 2.366 249 K HA 0.041 4.367 4.320 0.011 0.000 0.198 249 K C 0.444 177.034 176.600 -0.017 0.000 1.044 249 K CA 0.338 56.615 56.287 -0.016 0.000 0.973 249 K CB 0.118 32.621 32.500 0.005 0.000 0.767 249 K HN 0.119 nan 8.250 nan 0.000 0.475 250 I N 2.712 123.230 120.570 -0.087 0.000 2.372 250 I HA -0.084 4.092 4.170 0.011 0.000 0.298 250 I C 1.396 177.485 176.117 -0.046 0.000 1.137 250 I CA -0.168 61.067 61.300 -0.108 0.000 1.314 250 I CB 0.728 38.518 38.000 -0.351 0.000 1.444 250 I HN 0.129 nan 8.210 nan 0.000 0.541 251 S N 2.266 117.978 115.700 0.019 0.000 2.428 251 S HA -0.099 4.377 4.470 0.011 0.000 0.230 251 S C 1.223 175.838 174.600 0.025 0.000 1.014 251 S CA 0.029 58.243 58.200 0.024 0.000 0.957 251 S CB -0.051 63.178 63.200 0.047 0.000 0.784 251 S HN 0.584 nan 8.310 nan 0.000 0.499 252 S N 1.841 117.567 115.700 0.044 0.000 2.437 252 S HA 0.141 4.617 4.470 0.011 0.000 0.304 252 S C 1.010 175.619 174.600 0.016 0.000 1.167 252 S CA -0.491 57.739 58.200 0.049 0.000 1.106 252 S CB 0.196 63.459 63.200 0.105 0.000 1.099 252 S HN 0.553 nan 8.310 nan 0.000 0.524 253 E N 3.625 123.831 120.200 0.010 0.000 2.130 253 E HA -0.154 4.202 4.350 0.011 0.000 0.196 253 E C 1.891 178.497 176.600 0.009 0.000 0.998 253 E CA 1.395 57.794 56.400 -0.002 0.000 0.806 253 E CB -0.221 29.480 29.700 0.001 0.000 0.738 253 E HN 0.739 nan 8.360 nan 0.000 0.459 254 S N -0.366 115.350 115.700 0.027 0.000 2.353 254 S HA -0.187 4.290 4.470 0.011 0.000 0.222 254 S C 2.009 176.654 174.600 0.076 0.000 1.035 254 S CA 1.455 59.681 58.200 0.045 0.000 1.025 254 S CB -0.285 62.940 63.200 0.041 0.000 0.902 254 S HN 0.443 nan 8.310 nan 0.000 0.440 255 A N 1.483 124.355 122.820 0.087 0.000 1.902 255 A HA -0.065 4.261 4.320 0.011 0.000 0.217 255 A C 2.187 179.773 177.584 0.003 0.000 1.181 255 A CA 1.704 53.821 52.037 0.132 0.000 0.623 255 A CB -0.748 18.383 19.000 0.219 0.000 0.818 255 A HN 0.615 nan 8.150 nan 0.000 0.443 256 R N -0.142 120.303 120.500 -0.091 0.000 2.091 256 R HA -0.174 4.172 4.340 0.011 0.000 0.238 256 R C 2.226 178.472 176.300 -0.090 0.000 1.136 256 R CA 1.694 57.699 56.100 -0.158 0.000 0.959 256 R CB -0.339 29.883 30.300 -0.131 0.000 0.856 256 R HN 0.653 nan 8.270 nan 0.000 0.437 257 N N -0.211 118.477 118.700 -0.020 0.000 2.188 257 N HA -0.224 4.522 4.740 0.011 0.000 0.184 257 N C 1.665 177.200 175.510 0.041 0.000 1.018 257 N CA 1.270 54.323 53.050 0.005 0.000 0.858 257 N CB -0.141 38.362 38.487 0.026 0.000 0.989 257 N HN 0.309 nan 8.380 nan 0.000 0.426 258 Y N 1.519 121.804 120.300 -0.024 0.000 2.200 258 Y HA -0.040 4.517 4.550 0.011 0.000 0.290 258 Y C 2.324 178.219 175.900 -0.009 0.000 1.137 258 Y CA 0.963 59.062 58.100 -0.001 0.000 1.163 258 Y CB -0.475 38.003 38.460 0.030 0.000 0.988 258 Y HN -0.043 nan 8.280 nan 0.000 0.518 259 I N 0.950 121.374 120.570 -0.243 0.000 2.194 259 I HA -0.364 3.813 4.170 0.011 0.000 0.246 259 I C 2.142 178.092 176.117 -0.279 0.000 1.093 259 I CA 1.759 62.867 61.300 -0.320 0.000 1.355 259 I CB -1.324 36.511 38.000 -0.275 0.000 1.046 259 I HN 0.459 nan 8.210 nan 0.000 0.413 260 Q N -0.003 119.680 119.800 -0.196 0.000 2.364 260 Q HA -0.133 4.214 4.340 0.011 0.000 0.207 260 Q C 2.080 178.001 176.000 -0.132 0.000 0.970 260 Q CA 1.562 57.281 55.803 -0.140 0.000 0.888 260 Q CB -0.125 28.555 28.738 -0.096 0.000 0.951 260 Q HN 0.600 nan 8.270 nan 0.000 0.469 261 S N -0.427 115.168 115.700 -0.175 0.000 2.562 261 S HA 0.072 4.549 4.470 0.011 0.000 0.221 261 S C 0.693 175.204 174.600 -0.148 0.000 0.975 261 S CA -0.185 57.938 58.200 -0.130 0.000 0.918 261 S CB -0.045 63.107 63.200 -0.079 0.000 0.772 261 S HN 0.141 nan 8.310 nan 0.000 0.531 262 L N 2.427 123.523 121.223 -0.212 0.000 2.350 262 L HA 0.357 4.703 4.340 0.011 0.000 0.275 262 L C 0.180 176.995 176.870 -0.091 0.000 1.099 262 L CA -0.690 54.054 54.840 -0.160 0.000 0.808 262 L CB 0.831 42.767 42.059 -0.204 0.000 1.149 262 L HN 0.008 nan 8.230 nan 0.000 0.442 263 T N 2.248 116.769 114.554 -0.055 0.000 2.902 263 T HA 0.039 4.395 4.350 0.011 0.000 0.301 263 T C 0.164 174.847 174.700 -0.029 0.000 1.012 263 T CA -0.308 61.772 62.100 -0.034 0.000 1.151 263 T CB 0.240 69.098 68.868 -0.018 0.000 0.946 263 T HN 0.469 nan 8.240 nan 0.000 0.542 264 Q N 2.604 122.389 119.800 -0.025 0.000 2.337 264 Q HA 0.337 4.684 4.340 0.011 0.000 0.270 264 Q C -0.320 175.679 176.000 -0.002 0.000 1.002 264 Q CA 0.410 56.203 55.803 -0.017 0.000 0.888 264 Q CB 0.530 29.259 28.738 -0.016 0.000 1.222 264 Q HN 0.572 nan 8.270 nan 0.000 0.400 265 M N 3.567 123.172 119.600 0.009 0.000 2.393 265 M HA 0.436 4.923 4.480 0.011 0.000 0.299 265 M C -2.401 173.921 176.300 0.035 0.000 1.103 265 M CA -2.104 53.209 55.300 0.022 0.000 0.910 265 M CB 2.460 35.077 32.600 0.028 0.000 1.659 265 M HN 0.401 nan 8.290 nan 0.000 0.445 266 P HA 0.192 nan 4.420 nan 0.000 0.279 266 P C -1.293 176.054 177.300 0.078 0.000 1.252 266 P CA -0.563 62.568 63.100 0.051 0.000 0.811 266 P CB 0.773 32.499 31.700 0.042 0.000 1.035 267 K N 2.428 122.887 120.400 0.099 0.000 2.489 267 K HA 0.065 4.392 4.320 0.011 0.000 0.278 267 K C 0.291 176.986 176.600 0.158 0.000 1.000 267 K CA 0.135 56.514 56.287 0.154 0.000 1.012 267 K CB 0.030 32.620 32.500 0.149 0.000 0.903 267 K HN 0.425 nan 8.250 nan 0.000 0.485 268 M N 2.647 122.367 119.600 0.199 0.000 2.202 268 M HA 0.023 4.510 4.480 0.011 0.000 0.316 268 M C 0.600 177.054 176.300 0.257 0.000 1.138 268 M CA -0.383 55.011 55.300 0.157 0.000 1.151 268 M CB 0.431 33.068 32.600 0.062 0.000 1.422 268 M HN 0.561 nan 8.290 nan 0.000 0.471 269 N N 0.923 119.726 118.700 0.172 0.000 2.401 269 N HA 0.073 4.819 4.740 0.011 0.000 0.255 269 N C -0.020 175.648 175.510 0.263 0.000 1.110 269 N CA 0.149 53.320 53.050 0.201 0.000 0.949 269 N CB 0.292 38.842 38.487 0.104 0.000 1.110 269 N HN 0.430 nan 8.380 nan 0.000 0.490 270 F N 2.446 122.436 119.950 0.067 0.000 2.216 270 F HA -0.044 4.489 4.527 0.011 0.000 0.300 270 F C 2.258 178.154 175.800 0.160 0.000 1.085 270 F CA 0.938 59.026 58.000 0.146 0.000 1.326 270 F CB -0.721 38.402 39.000 0.206 0.000 1.027 270 F HN 0.673 nan 8.300 nan 0.000 0.497 271 A N -0.037 122.944 122.820 0.269 0.000 1.972 271 A HA -0.219 4.108 4.320 0.011 0.000 0.219 271 A C 1.959 179.595 177.584 0.087 0.000 1.169 271 A CA 1.979 54.113 52.037 0.161 0.000 0.635 271 A CB -0.986 18.079 19.000 0.109 0.000 0.810 271 A HN 0.497 nan 8.150 nan 0.000 0.446 272 N N -0.814 117.916 118.700 0.050 0.000 2.446 272 N HA 0.021 4.767 4.740 0.011 0.000 0.179 272 N C 1.278 176.724 175.510 -0.108 0.000 1.054 272 N CA 0.726 53.766 53.050 -0.016 0.000 0.905 272 N CB 0.174 38.654 38.487 -0.011 0.000 0.973 272 N HN 0.282 nan 8.380 nan 0.000 0.448 273 V N -0.087 119.709 119.914 -0.197 0.000 2.446 273 V HA -0.023 4.104 4.120 0.011 0.000 0.244 273 V C 0.174 175.875 176.094 -0.655 0.000 1.039 273 V CA 1.177 63.162 62.300 -0.524 0.000 1.045 273 V CB -0.193 31.118 31.823 -0.853 0.000 0.681 273 V HN 0.173 nan 8.190 nan 0.000 0.459 274 F N 0.463 120.358 119.950 -0.092 0.000 2.578 274 F HA 0.488 5.022 4.527 0.012 0.000 0.314 274 F C 0.275 176.051 175.800 -0.040 0.000 1.225 274 F CA -0.582 57.373 58.000 -0.076 0.000 1.215 274 F CB -0.343 38.611 39.000 -0.076 0.000 1.448 274 F HN -0.049 nan 8.300 nan 0.000 0.548 275 I N 1.645 122.243 120.570 0.047 0.000 2.741 275 I HA 0.108 4.284 4.170 0.011 0.000 0.288 275 I C 1.414 177.563 176.117 0.053 0.000 1.192 275 I CA 1.090 62.412 61.300 0.036 0.000 1.426 275 I CB -0.111 37.887 38.000 -0.003 0.000 1.367 275 I HN 0.771 nan 8.210 nan 0.000 0.563 276 G N 3.980 112.811 108.800 0.051 0.000 2.241 276 G HA2 -0.231 3.736 3.960 0.011 0.000 0.244 276 G HA3 -0.231 3.736 3.960 0.011 0.000 0.244 276 G C 0.475 175.406 174.900 0.052 0.000 0.998 276 G CA -0.075 45.052 45.100 0.045 0.000 0.621 276 G HN 1.027 nan 8.290 nan 0.000 0.519 277 A N 0.230 123.089 122.820 0.066 0.000 2.445 277 A HA 0.513 4.839 4.320 0.011 0.000 0.242 277 A C 0.779 178.381 177.584 0.030 0.000 1.075 277 A CA 0.551 52.616 52.037 0.046 0.000 0.777 277 A CB 0.160 19.181 19.000 0.035 0.000 1.013 277 A HN 0.959 nan 8.150 nan 0.000 0.493 278 N N 1.796 120.513 118.700 0.028 0.000 2.301 278 N HA -0.006 4.740 4.740 0.011 0.000 0.267 278 N C -1.762 173.743 175.510 -0.009 0.000 1.304 278 N CA -1.186 51.886 53.050 0.037 0.000 0.851 278 N CB 0.661 39.218 38.487 0.115 0.000 1.070 278 N HN 0.208 nan 8.380 nan 0.000 0.483 279 P HA -0.113 nan 4.420 nan 0.000 0.219 279 P C 1.385 178.678 177.300 -0.011 0.000 1.146 279 P CA 1.054 64.158 63.100 0.007 0.000 0.808 279 P CB 0.254 31.968 31.700 0.023 0.000 0.779 280 L N -1.396 119.831 121.223 0.007 0.000 2.109 280 L HA -0.104 4.242 4.340 0.011 0.000 0.207 280 L C 2.460 179.197 176.870 -0.222 0.000 1.086 280 L CA 1.350 56.216 54.840 0.044 0.000 0.760 280 L CB -1.124 41.044 42.059 0.180 0.000 0.910 280 L HN -0.039 nan 8.230 nan 0.000 0.437 281 A N -0.079 122.442 122.820 -0.499 0.000 1.902 281 A HA -0.134 4.192 4.320 0.011 0.000 0.217 281 A C 2.346 179.622 177.584 -0.513 0.000 1.181 281 A CA 1.627 53.118 52.037 -0.910 0.000 0.623 281 A CB -0.774 17.756 19.000 -0.784 0.000 0.818 281 A HN 0.168 nan 8.150 nan 0.000 0.443 282 V N 0.536 120.284 119.914 -0.277 0.000 2.287 282 V HA -0.305 3.821 4.120 0.011 0.000 0.248 282 V C 2.350 178.370 176.094 -0.123 0.000 1.053 282 V CA 2.594 64.819 62.300 -0.126 0.000 1.027 282 V CB -0.919 30.917 31.823 0.022 0.000 0.646 282 V HN 0.725 nan 8.190 nan 0.000 0.447 283 D N -0.366 119.969 120.400 -0.109 0.000 2.104 283 D HA -0.212 4.435 4.640 0.011 0.000 0.194 283 D C 1.963 178.160 176.300 -0.172 0.000 0.994 283 D CA 1.490 55.449 54.000 -0.070 0.000 0.830 283 D CB -0.160 40.690 40.800 0.084 0.000 0.959 283 D HN 0.267 nan 8.370 nan 0.000 0.452 284 L N 0.144 121.137 121.223 -0.385 0.000 2.017 284 L HA -0.055 4.292 4.340 0.011 0.000 0.208 284 L C 2.183 178.871 176.870 -0.304 0.000 1.073 284 L CA 1.428 55.945 54.840 -0.539 0.000 0.745 284 L CB -0.582 41.005 42.059 -0.786 0.000 0.894 284 L HN 0.208 nan 8.230 nan 0.000 0.432 285 L N -0.646 120.405 121.223 -0.287 0.000 2.043 285 L HA -0.266 4.081 4.340 0.011 0.000 0.212 285 L C 2.530 179.349 176.870 -0.085 0.000 1.075 285 L CA 1.664 56.403 54.840 -0.168 0.000 0.752 285 L CB -0.645 41.288 42.059 -0.211 0.000 0.891 285 L HN 0.383 nan 8.230 nan 0.000 0.432 286 E N -0.011 120.038 120.200 -0.252 0.000 2.110 286 E HA -0.228 4.129 4.350 0.011 0.000 0.193 286 E C 2.090 178.542 176.600 -0.246 0.000 0.988 286 E CA 1.062 57.146 56.400 -0.528 0.000 0.804 286 E CB -0.016 29.337 29.700 -0.578 0.000 0.745 286 E HN 0.499 nan 8.360 nan 0.000 0.458 287 K N -0.094 120.217 120.400 -0.149 0.000 2.243 287 K HA 0.052 4.378 4.320 0.011 0.000 0.201 287 K C 2.032 178.624 176.600 -0.012 0.000 1.051 287 K CA 0.665 56.916 56.287 -0.060 0.000 0.970 287 K CB 0.103 32.583 32.500 -0.033 0.000 0.755 287 K HN 0.130 nan 8.250 nan 0.000 0.465 288 M N 0.358 119.938 119.600 -0.033 0.000 2.287 288 M HA 0.004 4.491 4.480 0.011 0.000 0.266 288 M C 0.910 177.238 176.300 0.048 0.000 1.079 288 M CA 1.027 56.333 55.300 0.010 0.000 1.146 288 M CB 0.186 32.763 32.600 -0.039 0.000 1.374 288 M HN -0.015 nan 8.290 nan 0.000 0.435 289 L N 1.545 122.770 121.223 0.004 0.000 2.865 289 L HA 0.229 4.576 4.340 0.011 0.000 0.233 289 L C -0.726 176.305 176.870 0.268 0.000 1.320 289 L CA -0.640 54.191 54.840 -0.016 0.000 1.225 289 L CB -0.285 41.743 42.059 -0.052 0.000 1.542 289 L HN -0.062 nan 8.230 nan 0.000 0.432 290 V N 0.731 120.837 119.914 0.320 0.000 2.439 290 V HA 0.079 4.205 4.120 0.011 0.000 0.282 290 V C 1.044 177.376 176.094 0.397 0.000 1.039 290 V CA -0.476 61.998 62.300 0.290 0.000 0.913 290 V CB 2.362 34.283 31.823 0.162 0.000 0.983 290 V HN 0.362 nan 8.190 nan 0.000 0.460 291 L N 2.771 124.188 121.223 0.322 0.000 2.017 291 L HA 0.020 4.366 4.340 0.011 0.000 0.208 291 L C 1.287 178.264 176.870 0.178 0.000 1.073 291 L CA 1.660 56.645 54.840 0.242 0.000 0.745 291 L CB -0.343 41.844 42.059 0.212 0.000 0.894 291 L HN 0.791 nan 8.230 nan 0.000 0.432 292 D N -1.161 119.331 120.400 0.154 0.000 2.346 292 D HA -0.016 4.631 4.640 0.011 0.000 0.260 292 D C 1.419 177.791 176.300 0.120 0.000 1.252 292 D CA 0.755 54.827 54.000 0.121 0.000 0.895 292 D CB 1.181 42.032 40.800 0.085 0.000 1.097 292 D HN 0.369 nan 8.370 nan 0.000 0.489 293 S N 2.838 118.603 115.700 0.109 0.000 2.423 293 S HA -0.184 4.293 4.470 0.011 0.000 0.231 293 S C 1.251 175.899 174.600 0.079 0.000 1.014 293 S CA 0.645 58.904 58.200 0.099 0.000 0.965 293 S CB 0.035 63.279 63.200 0.074 0.000 0.785 293 S HN 0.428 nan 8.310 nan 0.000 0.495 294 D N 1.894 122.333 120.400 0.065 0.000 2.265 294 D HA -0.016 4.631 4.640 0.011 0.000 0.208 294 D C 1.571 177.904 176.300 0.055 0.000 0.977 294 D CA 1.066 55.096 54.000 0.050 0.000 0.871 294 D CB -0.109 40.716 40.800 0.042 0.000 0.925 294 D HN 0.594 nan 8.370 nan 0.000 0.485 295 K N -0.301 120.140 120.400 0.069 0.000 2.358 295 K HA 0.171 4.497 4.320 0.011 0.000 0.200 295 K C 0.488 177.135 176.600 0.077 0.000 1.030 295 K CA -0.288 56.038 56.287 0.066 0.000 1.097 295 K CB 0.995 33.531 32.500 0.061 0.000 0.862 295 K HN -0.051 nan 8.250 nan 0.000 0.534 296 R N 1.368 121.926 120.500 0.098 0.000 2.679 296 R HA 0.124 4.471 4.340 0.011 0.000 0.268 296 R C 0.321 176.673 176.300 0.087 0.000 1.044 296 R CA -0.145 56.021 56.100 0.110 0.000 1.105 296 R CB 0.489 30.878 30.300 0.149 0.000 0.989 296 R HN 0.109 nan 8.270 nan 0.000 0.447 297 I N 1.738 122.355 120.570 0.080 0.000 2.813 297 I HA -0.074 4.102 4.170 0.011 0.000 0.287 297 I C 0.786 176.956 176.117 0.088 0.000 1.196 297 I CA 0.482 61.828 61.300 0.077 0.000 1.421 297 I CB 0.790 38.832 38.000 0.069 0.000 1.365 297 I HN 0.729 nan 8.210 nan 0.000 0.591 298 T N 3.647 118.253 114.554 0.087 0.000 2.847 298 T HA 0.479 4.836 4.350 0.011 0.000 0.279 298 T C 1.014 175.772 174.700 0.096 0.000 0.984 298 T CA -0.183 61.977 62.100 0.100 0.000 0.988 298 T CB 1.587 70.508 68.868 0.089 0.000 1.040 298 T HN 0.703 nan 8.240 nan 0.000 0.528 299 A N 1.006 123.890 122.820 0.107 0.000 1.877 299 A HA 0.197 4.523 4.320 0.011 0.000 0.216 299 A C 2.673 180.268 177.584 0.019 0.000 1.186 299 A CA 1.876 53.934 52.037 0.034 0.000 0.620 299 A CB -1.622 17.362 19.000 -0.027 0.000 0.822 299 A HN 1.276 nan 8.150 nan 0.000 0.443 300 A N -0.720 122.127 122.820 0.045 0.000 1.883 300 A HA -0.263 4.064 4.320 0.011 0.000 0.217 300 A C 2.135 179.755 177.584 0.060 0.000 1.186 300 A CA 1.934 54.002 52.037 0.053 0.000 0.624 300 A CB -0.641 18.398 19.000 0.066 0.000 0.822 300 A HN 0.655 nan 8.150 nan 0.000 0.444 301 Q N -0.804 119.038 119.800 0.070 0.000 2.079 301 Q HA -0.030 4.317 4.340 0.011 0.000 0.200 301 Q C 2.405 178.468 176.000 0.106 0.000 0.974 301 Q CA 1.443 57.294 55.803 0.080 0.000 0.840 301 Q CB -0.394 28.395 28.738 0.084 0.000 0.898 301 Q HN 0.684 nan 8.270 nan 0.000 0.430 302 A N 0.656 123.546 122.820 0.116 0.000 1.972 302 A HA -0.150 4.177 4.320 0.011 0.000 0.219 302 A C 2.020 179.763 177.584 0.265 0.000 1.169 302 A CA 1.011 53.165 52.037 0.195 0.000 0.635 302 A CB -0.639 18.455 19.000 0.156 0.000 0.810 302 A HN 0.312 nan 8.150 nan 0.000 0.446 303 L N -1.008 120.260 121.223 0.076 0.000 2.131 303 L HA -0.182 4.165 4.340 0.011 0.000 0.210 303 L C 2.700 179.468 176.870 -0.169 0.000 1.092 303 L CA 1.017 55.859 54.840 0.003 0.000 0.759 303 L CB -0.309 41.746 42.059 -0.007 0.000 0.903 303 L HN 0.434 nan 8.230 nan 0.000 0.435 304 A N -2.350 120.335 122.820 -0.224 0.000 2.251 304 A HA -0.044 4.283 4.320 0.011 0.000 0.209 304 A C 0.891 178.463 177.584 -0.020 0.000 1.187 304 A CA -0.127 51.685 52.037 -0.376 0.000 0.823 304 A CB -0.625 18.290 19.000 -0.142 0.000 0.846 304 A HN 0.309 nan 8.150 nan 0.000 0.486 305 H N -0.023 119.096 119.070 0.082 0.000 2.732 305 H HA 0.331 4.893 4.556 0.010 0.000 0.351 305 H C 1.398 176.786 175.328 0.100 0.000 1.090 305 H CA 0.446 56.557 56.048 0.106 0.000 1.431 305 H CB 1.272 31.118 29.762 0.140 0.000 1.447 305 H HN 0.152 nan 8.280 nan 0.000 0.582 306 A N 4.990 127.670 122.820 -0.234 0.000 2.076 306 A HA -0.256 4.070 4.320 0.011 0.000 0.220 306 A C 1.907 179.547 177.584 0.093 0.000 1.160 306 A CA 1.249 53.248 52.037 -0.063 0.000 0.653 306 A CB -0.872 18.033 19.000 -0.157 0.000 0.801 306 A HN 0.840 nan 8.150 nan 0.000 0.455 307 Y N -0.567 119.773 120.300 0.066 0.000 2.333 307 Y HA -0.130 4.426 4.550 0.011 0.000 0.290 307 Y C 0.904 176.621 175.900 -0.305 0.000 1.144 307 Y CA 1.068 59.042 58.100 -0.209 0.000 1.228 307 Y CB -0.324 37.837 38.460 -0.499 0.000 0.985 307 Y HN 0.338 nan 8.280 nan 0.000 0.542 308 F N -1.145 118.913 119.950 0.181 0.000 2.750 308 F HA 0.369 4.903 4.527 0.011 0.000 0.297 308 F C 1.886 177.743 175.800 0.095 0.000 1.138 308 F CA 0.081 58.159 58.000 0.130 0.000 1.346 308 F CB -0.383 38.788 39.000 0.284 0.000 0.965 308 F HN 0.033 nan 8.300 nan 0.000 0.514 309 A N 0.907 123.811 122.820 0.140 0.000 1.917 309 A HA -0.288 4.039 4.320 0.011 0.000 0.219 309 A C 2.271 179.845 177.584 -0.017 0.000 1.182 309 A CA 2.193 54.278 52.037 0.080 0.000 0.633 309 A CB -0.631 18.380 19.000 0.019 0.000 0.819 309 A HN 0.622 nan 8.150 nan 0.000 0.448 310 Q N -2.792 116.916 119.800 -0.154 0.000 2.451 310 Q HA 0.001 4.348 4.340 0.011 0.000 0.206 310 Q C 1.164 176.786 176.000 -0.630 0.000 0.947 310 Q CA 1.246 56.812 55.803 -0.396 0.000 0.937 310 Q CB -0.299 28.124 28.738 -0.524 0.000 1.025 310 Q HN 0.773 nan 8.270 nan 0.000 0.511 311 Y N -0.650 119.541 120.300 -0.182 0.000 2.589 311 Y HA 0.175 4.731 4.550 0.010 0.000 0.271 311 Y C 0.907 176.561 175.900 -0.409 0.000 1.107 311 Y CA -0.588 57.234 58.100 -0.462 0.000 1.273 311 Y CB 0.244 38.135 38.460 -0.948 0.000 1.266 311 Y HN 0.230 nan 8.280 nan 0.000 0.504 312 H N 1.891 120.921 119.070 -0.065 0.000 2.964 312 H HA 0.036 4.599 4.556 0.012 0.000 0.328 312 H C -0.993 174.401 175.328 0.111 0.000 1.030 312 H CA 0.728 56.870 56.048 0.157 0.000 1.445 312 H CB 0.605 30.506 29.762 0.232 0.000 1.449 312 H HN 0.172 nan 8.280 nan 0.000 0.581 313 D N 6.682 126.959 120.400 -0.205 0.000 2.365 313 D HA 0.177 4.823 4.640 0.011 0.000 0.235 313 D C -2.209 173.968 176.300 -0.205 0.000 1.368 313 D CA -1.929 51.924 54.000 -0.245 0.000 1.001 313 D CB 1.702 42.475 40.800 -0.045 0.000 1.364 313 D HN 0.281 nan 8.370 nan 0.000 0.577 314 P HA -0.015 nan 4.420 nan 0.000 0.222 314 P C 0.447 177.753 177.300 0.010 0.000 1.147 314 P CA 0.775 63.840 63.100 -0.058 0.000 0.790 314 P CB 0.413 32.099 31.700 -0.024 0.000 0.780 315 D N -1.488 118.903 120.400 -0.015 0.000 2.339 315 D HA -0.025 4.621 4.640 0.011 0.000 0.217 315 D C 0.339 176.653 176.300 0.023 0.000 1.050 315 D CA 0.732 54.737 54.000 0.010 0.000 0.856 315 D CB 0.025 40.824 40.800 -0.002 0.000 0.922 315 D HN 0.151 nan 8.370 nan 0.000 0.518 316 D N 0.588 121.008 120.400 0.035 0.000 2.804 316 D HA 0.082 4.728 4.640 0.011 0.000 0.308 316 D C -0.656 175.697 176.300 0.089 0.000 1.371 316 D CA -0.112 53.918 54.000 0.050 0.000 0.823 316 D CB 0.070 40.899 40.800 0.049 0.000 1.126 316 D HN -0.094 nan 8.370 nan 0.000 0.467 317 E N 1.448 121.709 120.200 0.102 0.000 3.374 317 E HA 0.225 4.581 4.350 0.011 0.000 0.223 317 E C -2.373 174.319 176.600 0.154 0.000 1.210 317 E CA -1.553 54.927 56.400 0.134 0.000 0.987 317 E CB 1.464 31.253 29.700 0.148 0.000 1.322 317 E HN 0.218 nan 8.360 nan 0.000 0.404 318 P HA 0.022 nan 4.420 nan 0.000 0.272 318 P C 0.051 177.532 177.300 0.302 0.000 1.230 318 P CA -0.282 62.944 63.100 0.210 0.000 0.788 318 P CB 0.975 32.788 31.700 0.188 0.000 0.949 319 V N -1.886 118.157 119.914 0.215 0.000 3.193 319 V HA 0.875 5.001 4.120 0.011 0.000 0.320 319 V C 0.005 176.124 176.094 0.042 0.000 1.112 319 V CA -1.262 61.104 62.300 0.110 0.000 1.026 319 V CB 0.825 32.672 31.823 0.039 0.000 1.128 319 V HN 0.720 nan 8.190 nan 0.000 0.452 320 A N 0.526 123.161 122.820 -0.307 0.000 2.279 320 A HA 0.608 4.934 4.320 0.011 0.000 0.303 320 A C -0.148 177.399 177.584 -0.061 0.000 1.108 320 A CA -0.596 51.193 52.037 -0.413 0.000 0.830 320 A CB 0.127 18.617 19.000 -0.850 0.000 1.106 320 A HN 0.950 nan 8.150 nan 0.000 0.493 321 D N 1.209 121.616 120.400 0.012 0.000 2.378 321 D HA 0.288 4.934 4.640 0.011 0.000 0.238 321 D C -2.270 174.177 176.300 0.245 0.000 1.180 321 D CA -0.495 53.563 54.000 0.096 0.000 0.895 321 D CB -0.103 40.728 40.800 0.051 0.000 1.192 321 D HN 0.205 nan 8.370 nan 0.000 0.438 322 P HA -0.020 nan 4.420 nan 0.000 0.265 322 P C -0.824 176.645 177.300 0.282 0.000 1.193 322 P CA 0.244 63.454 63.100 0.183 0.000 0.765 322 P CB 0.090 31.859 31.700 0.115 0.000 0.823 323 Y N 2.802 123.073 120.300 -0.048 0.000 2.345 323 Y HA 0.273 4.828 4.550 0.009 0.000 0.331 323 Y C -0.294 175.570 175.900 -0.059 0.000 0.959 323 Y CA -1.042 56.913 58.100 -0.241 0.000 1.204 323 Y CB 0.719 38.791 38.460 -0.648 0.000 1.135 323 Y HN 0.251 nan 8.280 nan 0.000 0.477 324 D N 5.952 126.142 120.400 -0.351 0.000 2.352 324 D HA 0.042 4.689 4.640 0.011 0.000 0.245 324 D C -0.162 175.896 176.300 -0.403 0.000 1.224 324 D CA 0.092 53.941 54.000 -0.251 0.000 0.879 324 D CB 0.812 41.571 40.800 -0.068 0.000 1.057 324 D HN 0.847 nan 8.370 nan 0.000 0.491 325 Q N 1.596 121.193 119.800 -0.339 0.000 2.206 325 Q HA 0.106 4.452 4.340 0.011 0.000 0.265 325 Q C 0.896 176.737 176.000 -0.265 0.000 0.866 325 Q CA -0.394 55.220 55.803 -0.315 0.000 1.073 325 Q CB 0.164 28.718 28.738 -0.307 0.000 1.165 325 Q HN 0.298 nan 8.270 nan 0.000 0.465 326 S N 0.680 116.342 115.700 -0.064 0.000 2.442 326 S HA -0.206 4.271 4.470 0.011 0.000 0.236 326 S C 1.637 176.260 174.600 0.038 0.000 1.007 326 S CA 0.874 59.062 58.200 -0.020 0.000 0.965 326 S CB -0.910 62.309 63.200 0.031 0.000 0.773 326 S HN 0.656 nan 8.310 nan 0.000 0.504 327 F N 2.067 122.098 119.950 0.135 0.000 2.333 327 F HA 0.146 4.679 4.527 0.010 0.000 0.300 327 F C 2.035 178.031 175.800 0.326 0.000 1.083 327 F CA 0.899 59.075 58.000 0.295 0.000 1.395 327 F CB -0.621 38.688 39.000 0.515 0.000 1.056 327 F HN 0.053 nan 8.300 nan 0.000 0.529 328 E N 1.097 120.902 120.200 -0.658 0.000 2.153 328 E HA -0.150 4.206 4.350 0.011 0.000 0.194 328 E C 2.091 178.626 176.600 -0.108 0.000 0.988 328 E CA 1.508 57.626 56.400 -0.470 0.000 0.811 328 E CB -0.424 28.958 29.700 -0.530 0.000 0.746 328 E HN 0.628 nan 8.360 nan 0.000 0.466 329 S N -0.158 115.508 115.700 -0.056 0.000 2.597 329 S HA 0.173 4.650 4.470 0.011 0.000 0.224 329 S C 0.769 175.405 174.600 0.060 0.000 0.955 329 S CA -0.421 57.777 58.200 -0.003 0.000 0.933 329 S CB 0.370 63.551 63.200 -0.032 0.000 0.788 329 S HN -0.022 nan 8.310 nan 0.000 0.488 330 R N 1.487 122.074 120.500 0.146 0.000 2.368 330 R HA 0.339 4.685 4.340 0.011 0.000 0.302 330 R C -1.475 174.961 176.300 0.227 0.000 1.002 330 R CA -0.428 55.764 56.100 0.153 0.000 0.929 330 R CB 0.547 30.942 30.300 0.158 0.000 1.073 330 R HN 0.175 nan 8.270 nan 0.000 0.464 331 D N 5.275 125.739 120.400 0.107 0.000 2.303 331 D HA 0.339 4.985 4.640 0.011 0.000 0.236 331 D C -0.364 175.922 176.300 -0.024 0.000 1.068 331 D CA -0.145 53.930 54.000 0.124 0.000 0.830 331 D CB 1.546 42.393 40.800 0.080 0.000 1.109 331 D HN 0.336 nan 8.370 nan 0.000 0.496 332 L N 1.127 122.314 121.223 -0.060 0.000 2.303 332 L HA 0.502 4.848 4.340 0.011 0.000 0.256 332 L C -0.060 176.716 176.870 -0.157 0.000 1.034 332 L CA -1.065 53.550 54.840 -0.376 0.000 0.832 332 L CB 1.800 43.175 42.059 -1.142 0.000 1.403 332 L HN 0.054 nan 8.230 nan 0.000 0.419 333 L N 0.881 122.000 121.223 -0.173 0.000 2.456 333 L HA 0.303 4.650 4.340 0.011 0.000 0.257 333 L C 1.334 178.232 176.870 0.047 0.000 1.162 333 L CA -0.347 54.478 54.840 -0.025 0.000 0.808 333 L CB 0.812 42.843 42.059 -0.047 0.000 1.136 333 L HN 0.563 nan 8.230 nan 0.000 0.466 334 I N 0.323 120.973 120.570 0.133 0.000 2.118 334 I HA -0.313 3.864 4.170 0.011 0.000 0.241 334 I C 1.640 177.812 176.117 0.092 0.000 1.070 334 I CA 1.454 62.870 61.300 0.192 0.000 1.327 334 I CB -0.233 37.853 38.000 0.143 0.000 1.034 334 I HN 0.745 nan 8.210 nan 0.000 0.405 335 D N 0.479 120.876 120.400 -0.006 0.000 2.219 335 D HA -0.141 4.506 4.640 0.011 0.000 0.205 335 D C 2.114 178.357 176.300 -0.095 0.000 0.970 335 D CA 0.967 54.924 54.000 -0.072 0.000 0.851 335 D CB -0.110 40.646 40.800 -0.073 0.000 0.943 335 D HN 0.457 nan 8.370 nan 0.000 0.488 336 E N -0.567 119.556 120.200 -0.129 0.000 2.046 336 E HA -0.125 4.232 4.350 0.011 0.000 0.190 336 E C 2.068 178.522 176.600 -0.242 0.000 0.982 336 E CA 0.566 56.827 56.400 -0.232 0.000 0.800 336 E CB -0.156 29.333 29.700 -0.352 0.000 0.756 336 E HN 0.409 nan 8.360 nan 0.000 0.449 337 W N 1.636 122.877 121.300 -0.099 0.000 2.363 337 W HA -0.140 4.526 4.660 0.010 0.000 0.296 337 W C 2.473 178.956 176.519 -0.060 0.000 1.212 337 W CA 0.609 57.886 57.345 -0.113 0.000 1.260 337 W CB 0.074 29.546 29.460 0.020 0.000 1.131 337 W HN 0.005 nan 8.180 nan 0.000 0.530 338 K N 0.046 120.496 120.400 0.084 0.000 2.057 338 K HA -0.178 4.148 4.320 0.011 0.000 0.206 338 K C 2.330 178.935 176.600 0.007 0.000 1.050 338 K CA 1.569 57.714 56.287 -0.237 0.000 0.935 338 K CB -0.403 31.733 32.500 -0.607 0.000 0.715 338 K HN -0.039 nan 8.250 nan 0.000 0.439 339 S N 0.600 116.293 115.700 -0.011 0.000 2.368 339 S HA -0.041 4.435 4.470 0.011 0.000 0.224 339 S C 1.898 176.547 174.600 0.082 0.000 1.029 339 S CA 0.779 58.999 58.200 0.034 0.000 0.988 339 S CB -0.177 63.004 63.200 -0.032 0.000 0.838 339 S HN 0.311 nan 8.310 nan 0.000 0.462 340 L N 0.771 122.001 121.223 0.012 0.000 2.046 340 L HA -0.109 4.237 4.340 0.011 0.000 0.208 340 L C 2.751 179.776 176.870 0.257 0.000 1.077 340 L CA 1.629 56.470 54.840 0.003 0.000 0.747 340 L CB -1.116 40.710 42.059 -0.388 0.000 0.896 340 L HN 0.345 nan 8.230 nan 0.000 0.432 341 T N -1.335 113.451 114.554 0.387 0.000 2.708 341 T HA -0.263 4.094 4.350 0.011 0.000 0.266 341 T C 1.703 176.602 174.700 0.330 0.000 1.037 341 T CA 1.488 63.914 62.100 0.543 0.000 1.146 341 T CB -0.429 68.889 68.868 0.750 0.000 0.865 341 T HN 0.266 nan 8.240 nan 0.000 0.435 342 Y N 2.465 122.792 120.300 0.044 0.000 2.128 342 Y HA -0.216 4.340 4.550 0.012 0.000 0.284 342 Y C 2.067 177.857 175.900 -0.184 0.000 1.154 342 Y CA 1.516 59.370 58.100 -0.411 0.000 1.149 342 Y CB -0.619 37.553 38.460 -0.480 0.000 0.976 342 Y HN 0.157 nan 8.280 nan 0.000 0.505 343 D N -0.019 120.353 120.400 -0.048 0.000 2.133 343 D HA -0.184 4.463 4.640 0.011 0.000 0.195 343 D C 2.057 178.328 176.300 -0.050 0.000 0.997 343 D CA 1.676 55.634 54.000 -0.071 0.000 0.840 343 D CB -0.206 40.616 40.800 0.037 0.000 0.947 343 D HN 0.470 nan 8.370 nan 0.000 0.452 344 E N 0.250 120.479 120.200 0.049 0.000 2.106 344 E HA -0.073 4.284 4.350 0.011 0.000 0.192 344 E C 2.450 179.082 176.600 0.053 0.000 0.984 344 E CA 0.225 56.675 56.400 0.083 0.000 0.806 344 E CB -0.150 29.629 29.700 0.131 0.000 0.750 344 E HN 0.178 nan 8.360 nan 0.000 0.458 345 V N 1.915 121.814 119.914 -0.025 0.000 2.261 345 V HA -0.238 3.888 4.120 0.011 0.000 0.246 345 V C 2.369 178.424 176.094 -0.065 0.000 1.047 345 V CA 1.264 63.532 62.300 -0.054 0.000 1.015 345 V CB -0.371 31.375 31.823 -0.130 0.000 0.642 345 V HN 0.209 nan 8.190 nan 0.000 0.446 346 I N 1.266 121.687 120.570 -0.249 0.000 2.394 346 I HA -0.131 4.046 4.170 0.011 0.000 0.251 346 I C 2.407 178.491 176.117 -0.056 0.000 1.136 346 I CA 2.094 63.258 61.300 -0.226 0.000 1.425 346 I CB -1.217 36.514 38.000 -0.449 0.000 1.079 346 I HN 0.544 nan 8.210 nan 0.000 0.425 347 S N -0.367 115.324 115.700 -0.014 0.000 2.593 347 S HA 0.010 4.486 4.470 0.011 0.000 0.217 347 S C 0.719 175.366 174.600 0.078 0.000 0.966 347 S CA -0.485 57.730 58.200 0.025 0.000 0.914 347 S CB -0.855 62.358 63.200 0.021 0.000 0.776 347 S HN 0.211 nan 8.310 nan 0.000 0.523 348 F N 3.135 123.080 119.950 -0.008 0.000 2.608 348 F HA 0.365 4.899 4.527 0.013 0.000 0.380 348 F C -0.354 175.460 175.800 0.023 0.000 1.083 348 F CA -0.305 57.707 58.000 0.020 0.000 1.266 348 F CB 0.576 39.597 39.000 0.036 0.000 1.076 348 F HN -0.063 nan 8.300 nan 0.000 0.574 349 V N 8.508 127.935 119.914 -0.812 0.000 2.378 349 V HA 0.330 4.457 4.120 0.011 0.000 0.288 349 V C -1.921 173.539 176.094 -1.057 0.000 1.016 349 V CA -1.734 60.169 62.300 -0.662 0.000 0.840 349 V CB 1.201 32.832 31.823 -0.321 0.000 0.994 349 V HN 0.679 nan 8.190 nan 0.000 0.431 350 P HA 0.237 nan 4.420 nan 0.000 0.269 350 P C -2.526 174.668 177.300 -0.177 0.000 1.215 350 P CA -0.946 61.982 63.100 -0.286 0.000 0.780 350 P CB -0.103 31.615 31.700 0.030 0.000 0.898 351 P HA 0.298 nan 4.420 nan 0.000 0.274 351 P C -2.352 174.942 177.300 -0.010 0.000 1.231 351 P CA -1.197 61.889 63.100 -0.023 0.000 0.790 351 P CB -0.908 30.813 31.700 0.036 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.011 0.000 0.726