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 1sqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.016 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 A N 1.880 124.709 122.820 0.015 0.000 2.520 2 A HA 0.571 4.891 4.320 -0.000 0.000 0.235 2 A C 1.108 178.711 177.584 0.031 0.000 1.065 2 A CA 0.367 52.414 52.037 0.016 0.000 0.764 2 A CB -0.554 18.452 19.000 0.010 0.000 1.002 2 A HN 1.700 nan 8.150 nan 0.000 0.502 3 T N -0.554 114.021 114.554 0.034 0.000 2.816 3 T HA 0.262 4.612 4.350 -0.000 0.000 0.282 3 T C 0.920 175.674 174.700 0.090 0.000 0.993 3 T CA 0.457 62.597 62.100 0.067 0.000 0.994 3 T CB 0.217 69.123 68.868 0.064 0.000 1.025 3 T HN 0.699 nan 8.240 nan 0.000 0.529 4 Y N 1.467 121.773 120.300 0.011 0.000 2.114 4 Y HA -0.140 4.410 4.550 -0.000 0.000 0.282 4 Y C 2.641 178.550 175.900 0.016 0.000 1.165 4 Y CA 2.201 60.310 58.100 0.014 0.000 1.148 4 Y CB -1.128 37.342 38.460 0.016 0.000 0.972 4 Y HN 0.795 nan 8.280 nan 0.000 0.504 5 A N 0.216 122.981 122.820 -0.091 0.000 1.883 5 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 5 A C 2.175 179.666 177.584 -0.155 0.000 1.186 5 A CA 2.099 54.032 52.037 -0.172 0.000 0.624 5 A CB -0.913 18.077 19.000 -0.017 0.000 0.822 5 A HN 0.695 nan 8.150 nan 0.000 0.444 6 Q N -0.960 118.793 119.800 -0.079 0.000 2.124 6 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 6 Q C 2.364 178.316 176.000 -0.079 0.000 0.977 6 Q CA 1.305 57.071 55.803 -0.061 0.000 0.850 6 Q CB -0.356 28.366 28.738 -0.026 0.000 0.901 6 Q HN 0.702 nan 8.270 nan 0.000 0.429 7 A N 0.424 123.188 122.820 -0.092 0.000 2.019 7 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 7 A C 1.937 179.455 177.584 -0.110 0.000 1.164 7 A CA 0.971 52.962 52.037 -0.077 0.000 0.644 7 A CB -0.444 18.533 19.000 -0.037 0.000 0.805 7 A HN 0.294 nan 8.150 nan 0.000 0.449 8 L N -0.880 120.225 121.223 -0.197 0.000 2.179 8 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 8 L C 2.669 179.473 176.870 -0.111 0.000 1.096 8 L CA 0.720 55.454 54.840 -0.178 0.000 0.779 8 L CB -0.434 41.457 42.059 -0.280 0.000 0.922 8 L HN 0.323 nan 8.230 nan 0.000 0.443 9 Q N -0.066 119.672 119.800 -0.103 0.000 2.119 9 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 9 Q C 2.472 178.439 176.000 -0.056 0.000 0.972 9 Q CA 1.796 57.556 55.803 -0.073 0.000 0.847 9 Q CB -0.422 28.278 28.738 -0.063 0.000 0.903 9 Q HN 0.597 nan 8.270 nan 0.000 0.433 10 S N -0.335 115.334 115.700 -0.051 0.000 2.522 10 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 10 S C 0.955 175.536 174.600 -0.031 0.000 0.986 10 S CA -0.236 57.942 58.200 -0.036 0.000 0.929 10 S CB -0.187 62.996 63.200 -0.029 0.000 0.769 10 S HN 0.017 nan 8.310 nan 0.000 0.529 11 V N 4.423 124.316 119.914 -0.036 0.000 2.450 11 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 11 V C -2.035 174.040 176.094 -0.032 0.000 1.019 11 V CA -1.330 60.953 62.300 -0.028 0.000 1.062 11 V CB -0.233 31.576 31.823 -0.024 0.000 0.979 11 V HN 0.375 nan 8.190 nan 0.000 0.477 12 P HA 0.165 nan 4.420 nan 0.000 0.271 12 P C -0.045 177.230 177.300 -0.042 0.000 1.216 12 P CA -0.376 62.705 63.100 -0.032 0.000 0.776 12 P CB 0.509 32.195 31.700 -0.025 0.000 0.881 13 E N 1.324 121.493 120.200 -0.052 0.000 2.414 13 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 13 E C -0.383 176.170 176.600 -0.078 0.000 1.000 13 E CA 0.073 56.432 56.400 -0.067 0.000 0.914 13 E CB 0.249 29.905 29.700 -0.074 0.000 0.948 13 E HN 0.379 nan 8.360 nan 0.000 0.444 14 T N 5.530 120.035 114.554 -0.082 0.000 2.817 14 T HA 0.014 4.364 4.350 -0.000 0.000 0.295 14 T C -0.244 174.365 174.700 -0.151 0.000 0.958 14 T CA -0.426 61.615 62.100 -0.097 0.000 1.157 14 T CB 0.482 69.302 68.868 -0.080 0.000 0.898 14 T HN 0.325 nan 8.240 nan 0.000 0.536 15 Q N 2.718 122.375 119.800 -0.238 0.000 2.267 15 Q HA 0.421 4.761 4.340 -0.000 0.000 0.255 15 Q C -0.380 175.330 176.000 -0.484 0.000 0.923 15 Q CA -0.359 55.167 55.803 -0.462 0.000 0.925 15 Q CB 1.424 29.693 28.738 -0.782 0.000 1.195 15 Q HN 0.446 nan 8.270 nan 0.000 0.417 16 V N 1.327 121.064 119.914 -0.294 0.000 2.495 16 V HA 0.599 4.719 4.120 -0.000 0.000 0.298 16 V C -0.079 176.033 176.094 0.030 0.000 1.031 16 V CA -0.643 61.610 62.300 -0.079 0.000 0.871 16 V CB 1.977 33.769 31.823 -0.052 0.000 0.988 16 V HN 0.691 nan 8.190 nan 0.000 0.432 17 S N 2.704 118.506 115.700 0.172 0.000 2.548 17 S HA 0.539 5.009 4.470 -0.000 0.000 0.286 17 S C -0.852 173.783 174.600 0.059 0.000 1.098 17 S CA -0.639 57.644 58.200 0.139 0.000 0.930 17 S CB 2.053 65.379 63.200 0.212 0.000 1.070 17 S HN 0.795 nan 8.310 nan 0.000 0.480 18 Q N 1.905 121.725 119.800 0.034 0.000 2.290 18 Q HA 0.509 4.849 4.340 -0.000 0.000 0.259 18 Q C -1.108 174.900 176.000 0.014 0.000 0.941 18 Q CA -0.636 55.176 55.803 0.016 0.000 0.912 18 Q CB 0.860 29.606 28.738 0.012 0.000 1.244 18 Q HN 0.525 nan 8.270 nan 0.000 0.441 19 L N 2.774 124.001 121.223 0.006 0.000 2.453 19 L HA 0.024 4.364 4.340 -0.000 0.000 0.261 19 L C 1.035 177.919 176.870 0.022 0.000 1.179 19 L CA 0.658 55.507 54.840 0.014 0.000 0.813 19 L CB 0.667 42.734 42.059 0.014 0.000 1.110 19 L HN 0.751 nan 8.230 nan 0.000 0.466 20 D N 0.037 120.454 120.400 0.028 0.000 2.178 20 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 20 D C 1.354 177.677 176.300 0.038 0.000 0.980 20 D CA 1.175 55.193 54.000 0.030 0.000 0.842 20 D CB 0.052 40.869 40.800 0.028 0.000 0.948 20 D HN 0.661 nan 8.370 nan 0.000 0.472 21 N N -0.034 118.696 118.700 0.051 0.000 2.512 21 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 21 N C 1.453 176.993 175.510 0.050 0.000 1.073 21 N CA 1.391 54.480 53.050 0.063 0.000 0.911 21 N CB -0.086 38.455 38.487 0.090 0.000 0.964 21 N HN 0.204 nan 8.380 nan 0.000 0.447 22 G N -0.591 108.230 108.800 0.033 0.000 2.179 22 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.220 22 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.220 22 G C -0.282 174.622 174.900 0.007 0.000 0.990 22 G CA -0.001 45.112 45.100 0.022 0.000 0.646 22 G HN 0.377 nan 8.290 nan 0.000 0.517 23 L N 1.713 122.937 121.223 0.001 0.000 2.615 23 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 23 L C 0.805 177.646 176.870 -0.048 0.000 1.183 23 L CA 0.221 55.037 54.840 -0.040 0.000 0.933 23 L CB 0.145 42.164 42.059 -0.067 0.000 1.199 23 L HN 0.266 nan 8.230 nan 0.000 0.487 24 R N 3.397 123.866 120.500 -0.051 0.000 2.340 24 R HA 0.380 4.720 4.340 -0.000 0.000 0.300 24 R C -0.634 175.631 176.300 -0.058 0.000 1.069 24 R CA -0.356 55.722 56.100 -0.038 0.000 0.984 24 R CB 1.353 31.636 30.300 -0.029 0.000 1.003 24 R HN 0.555 nan 8.270 nan 0.000 0.459 25 V N -0.036 119.865 119.914 -0.022 0.000 2.444 25 V HA 0.901 5.021 4.120 -0.000 0.000 0.294 25 V C -0.571 175.591 176.094 0.113 0.000 1.022 25 V CA -0.770 61.521 62.300 -0.015 0.000 0.850 25 V CB 1.560 33.338 31.823 -0.074 0.000 0.992 25 V HN 0.822 nan 8.190 nan 0.000 0.426 26 A N 4.082 126.950 122.820 0.080 0.000 2.449 26 A HA 1.003 5.323 4.320 -0.000 0.000 0.302 26 A C -0.236 177.397 177.584 0.082 0.000 1.048 26 A CA -0.064 52.033 52.037 0.099 0.000 0.708 26 A CB 2.082 21.079 19.000 -0.005 0.000 1.274 26 A HN 2.075 nan 8.150 nan 0.000 0.410 27 S N 0.950 116.709 115.700 0.098 0.000 2.572 27 S HA 0.617 5.087 4.470 -0.000 0.000 0.274 27 S C -1.132 173.474 174.600 0.010 0.000 1.150 27 S CA -0.613 57.636 58.200 0.082 0.000 0.944 27 S CB 1.714 65.027 63.200 0.188 0.000 1.071 27 S HN 0.754 nan 8.310 nan 0.000 0.479 28 E N 1.804 122.002 120.200 -0.004 0.000 2.109 28 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 28 E C -0.764 175.838 176.600 0.003 0.000 0.954 28 E CA -0.318 56.073 56.400 -0.015 0.000 0.779 28 E CB 1.107 30.791 29.700 -0.026 0.000 1.093 28 E HN 0.726 nan 8.360 nan 0.000 0.401 29 Q N 3.110 122.913 119.800 0.005 0.000 2.279 29 Q HA 0.185 4.525 4.340 -0.000 0.000 0.256 29 Q C -0.598 175.405 176.000 0.005 0.000 0.937 29 Q CA -0.237 55.574 55.803 0.013 0.000 0.933 29 Q CB 0.902 29.652 28.738 0.020 0.000 1.189 29 Q HN 0.608 nan 8.270 nan 0.000 0.417 30 S N 1.719 117.424 115.700 0.008 0.000 2.795 30 S HA 0.397 4.867 4.470 -0.000 0.000 0.308 30 S C 0.343 174.949 174.600 0.009 0.000 1.098 30 S CA -0.656 57.547 58.200 0.006 0.000 0.934 30 S CB 1.496 64.698 63.200 0.003 0.000 1.300 30 S HN 0.523 nan 8.310 nan 0.000 0.566 31 S N -0.115 115.590 115.700 0.008 0.000 2.593 31 S HA 0.206 4.676 4.470 -0.000 0.000 0.217 31 S C 0.488 175.095 174.600 0.011 0.000 0.966 31 S CA 0.023 58.228 58.200 0.009 0.000 0.914 31 S CB -0.402 62.802 63.200 0.007 0.000 0.776 31 S HN 0.604 nan 8.310 nan 0.000 0.523 32 Q N 1.756 121.564 119.800 0.012 0.000 2.349 32 Q HA 0.070 4.410 4.340 -0.000 0.000 0.287 32 Q C -1.803 174.207 176.000 0.018 0.000 1.044 32 Q CA -0.970 54.842 55.803 0.014 0.000 0.918 32 Q CB 0.546 29.293 28.738 0.015 0.000 1.242 32 Q HN 0.055 nan 8.270 nan 0.000 0.405 33 P HA -0.020 nan 4.420 nan 0.000 0.233 33 P C -0.673 176.642 177.300 0.026 0.000 1.167 33 P CA 0.678 63.790 63.100 0.020 0.000 0.770 33 P CB 0.396 32.106 31.700 0.018 0.000 0.837 34 T N -2.651 111.920 114.554 0.029 0.000 2.930 34 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 34 T C -0.219 174.506 174.700 0.042 0.000 1.052 34 T CA -0.831 61.292 62.100 0.038 0.000 1.017 34 T CB 1.532 70.424 68.868 0.040 0.000 1.137 34 T HN 0.154 nan 8.240 nan 0.000 0.511 35 C N -0.597 118.736 119.300 0.055 0.000 3.236 35 C HA 0.929 5.389 4.460 -0.000 0.000 0.312 35 C C -0.476 174.566 174.990 0.088 0.000 1.374 35 C CA -0.700 58.355 59.018 0.062 0.000 1.455 35 C CB 1.039 28.817 27.740 0.062 0.000 1.834 35 C HN 1.013 nan 8.230 nan 0.000 0.460 36 T N 1.720 116.331 114.554 0.096 0.000 2.812 36 T HA 0.694 5.044 4.350 -0.000 0.000 0.282 36 T C -0.367 174.432 174.700 0.164 0.000 0.990 36 T CA -0.331 61.858 62.100 0.149 0.000 0.960 36 T CB 1.351 70.301 68.868 0.137 0.000 0.948 36 T HN 1.083 nan 8.240 nan 0.000 0.438 37 V N 0.594 120.638 119.914 0.216 0.000 2.769 37 V HA 1.073 5.193 4.120 -0.000 0.000 0.312 37 V C 0.282 176.584 176.094 0.346 0.000 1.061 37 V CA -0.786 61.655 62.300 0.235 0.000 0.931 37 V CB 1.654 33.585 31.823 0.180 0.000 1.010 37 V HN 1.150 nan 8.190 nan 0.000 0.433 38 G N 0.770 109.814 108.800 0.406 0.000 2.523 38 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 38 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 38 G C -1.971 173.179 174.900 0.417 0.000 1.450 38 G CA -0.567 44.801 45.100 0.446 0.000 0.790 38 G HN 0.753 nan 8.290 nan 0.000 0.496 39 V N 1.229 121.273 119.914 0.217 0.000 2.347 39 V HA 0.451 4.571 4.120 -0.000 0.000 0.280 39 V C -0.550 175.521 176.094 -0.038 0.000 1.021 39 V CA -0.573 61.818 62.300 0.151 0.000 0.847 39 V CB 1.336 33.242 31.823 0.138 0.000 0.990 39 V HN 0.622 nan 8.190 nan 0.000 0.444 40 W N 5.979 127.221 121.300 -0.096 0.000 2.335 40 W HA 0.585 5.245 4.660 -0.000 0.000 0.307 40 W C -0.649 175.776 176.519 -0.157 0.000 1.117 40 W CA -0.495 56.761 57.345 -0.149 0.000 1.228 40 W CB 1.718 31.086 29.460 -0.153 0.000 1.240 40 W HN 0.444 nan 8.180 nan 0.000 0.468 41 I N 2.727 123.232 120.570 -0.108 0.000 2.412 41 I HA 0.071 4.241 4.170 -0.000 0.000 0.296 41 I C 0.664 176.779 176.117 -0.003 0.000 0.987 41 I CA -0.489 60.735 61.300 -0.127 0.000 1.180 41 I CB 1.176 38.967 38.000 -0.348 0.000 1.340 41 I HN 0.137 nan 8.210 nan 0.000 0.455 42 D N 5.874 126.279 120.400 0.008 0.000 2.745 42 D HA 0.349 4.989 4.640 -0.000 0.000 0.229 42 D C -0.419 175.737 176.300 -0.240 0.000 1.088 42 D CA 0.366 54.396 54.000 0.051 0.000 1.054 42 D CB 0.057 40.905 40.800 0.079 0.000 1.132 42 D HN 0.615 nan 8.370 nan 0.000 0.464 43 A N 0.175 122.903 122.820 -0.153 0.000 2.455 43 A HA 0.811 5.131 4.320 -0.000 0.000 0.300 43 A C 0.111 177.736 177.584 0.070 0.000 1.040 43 A CA -0.230 51.631 52.037 -0.294 0.000 0.697 43 A CB 2.090 20.998 19.000 -0.152 0.000 1.265 43 A HN 0.312 nan 8.150 nan 0.000 0.407 44 G N -0.582 108.358 108.800 0.234 0.000 2.428 44 G HA2 0.533 4.493 3.960 -0.000 0.000 0.304 44 G HA3 0.533 4.493 3.960 -0.000 0.000 0.304 44 G C 0.762 175.817 174.900 0.257 0.000 1.303 44 G CA 0.641 45.890 45.100 0.249 0.000 0.825 44 G HN 1.729 nan 8.290 nan 0.000 0.484 45 S N -0.575 115.197 115.700 0.120 0.000 2.442 45 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 45 S C 1.995 176.599 174.600 0.007 0.000 1.007 45 S CA 1.607 59.840 58.200 0.055 0.000 0.965 45 S CB -0.207 62.986 63.200 -0.013 0.000 0.773 45 S HN 0.618 nan 8.310 nan 0.000 0.504 46 R N -0.283 120.176 120.500 -0.069 0.000 2.152 46 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 46 R C 1.344 177.521 176.300 -0.205 0.000 1.117 46 R CA 1.427 57.401 56.100 -0.210 0.000 0.981 46 R CB -0.294 29.782 30.300 -0.373 0.000 0.870 46 R HN 0.628 nan 8.270 nan 0.000 0.451 47 Y N 0.400 120.683 120.300 -0.029 0.000 2.475 47 Y HA 0.070 4.620 4.550 -0.000 0.000 0.289 47 Y C 0.361 176.294 175.900 0.055 0.000 1.121 47 Y CA 0.256 58.356 58.100 0.001 0.000 1.257 47 Y CB 0.164 38.555 38.460 -0.115 0.000 1.026 47 Y HN 0.005 nan 8.280 nan 0.000 0.555 48 E N 0.835 121.155 120.200 0.200 0.000 2.354 48 E HA 0.186 4.536 4.350 -0.000 0.000 0.269 48 E C 0.242 176.905 176.600 0.106 0.000 1.036 48 E CA -0.235 56.272 56.400 0.178 0.000 0.876 48 E CB 0.774 30.553 29.700 0.133 0.000 1.009 48 E HN 0.146 nan 8.360 nan 0.000 0.416 49 S N 1.706 117.471 115.700 0.108 0.000 2.645 49 S HA 0.041 4.511 4.470 -0.000 0.000 0.266 49 S C 1.134 175.761 174.600 0.045 0.000 1.258 49 S CA -0.656 57.584 58.200 0.067 0.000 0.990 49 S CB 1.414 64.656 63.200 0.069 0.000 0.967 49 S HN 0.658 nan 8.310 nan 0.000 0.556 50 E N 1.370 121.588 120.200 0.030 0.000 2.136 50 E HA -0.284 4.066 4.350 -0.000 0.000 0.208 50 E C 2.028 178.639 176.600 0.018 0.000 1.035 50 E CA 2.432 58.843 56.400 0.019 0.000 0.838 50 E CB -0.219 29.490 29.700 0.015 0.000 0.748 50 E HN 0.814 nan 8.360 nan 0.000 0.459 51 K N -0.391 120.022 120.400 0.023 0.000 2.167 51 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 51 K C 1.275 177.884 176.600 0.014 0.000 1.052 51 K CA 1.453 57.750 56.287 0.017 0.000 0.956 51 K CB -0.081 32.428 32.500 0.016 0.000 0.735 51 K HN 0.146 nan 8.250 nan 0.000 0.451 52 N N 1.163 119.880 118.700 0.028 0.000 2.203 52 N HA -0.077 4.663 4.740 -0.000 0.000 0.207 52 N C -0.451 175.060 175.510 0.002 0.000 1.130 52 N CA -0.345 52.716 53.050 0.018 0.000 0.861 52 N CB -0.521 37.998 38.487 0.054 0.000 1.005 52 N HN 0.245 nan 8.380 nan 0.000 0.507 53 N N 0.628 119.336 118.700 0.013 0.000 2.359 53 N HA 0.100 4.840 4.740 -0.000 0.000 0.261 53 N C 0.645 176.152 175.510 -0.006 0.000 1.267 53 N CA 1.365 54.417 53.050 0.003 0.000 0.864 53 N CB 0.016 38.505 38.487 0.003 0.000 1.063 53 N HN 0.475 nan 8.380 nan 0.000 0.474 54 G N 1.922 110.712 108.800 -0.016 0.000 2.176 54 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 54 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 54 G C 0.814 175.739 174.900 0.042 0.000 0.986 54 G CA 0.430 45.546 45.100 0.026 0.000 0.643 54 G HN 0.846 nan 8.290 nan 0.000 0.522 55 A N 0.416 123.151 122.820 -0.142 0.000 1.877 55 A HA 0.340 4.660 4.320 -0.000 0.000 0.216 55 A C 2.786 180.089 177.584 -0.469 0.000 1.186 55 A CA 2.402 54.240 52.037 -0.333 0.000 0.620 55 A CB -1.044 17.623 19.000 -0.555 0.000 0.822 55 A HN 1.594 nan 8.150 nan 0.000 0.443 56 G N -1.830 106.560 108.800 -0.683 0.000 2.418 56 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 56 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 56 G C 1.545 176.446 174.900 0.002 0.000 1.158 56 G CA 1.258 46.146 45.100 -0.353 0.000 0.771 56 G HN 0.522 nan 8.290 nan 0.000 0.545 57 Y N 0.263 120.528 120.300 -0.058 0.000 2.151 57 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 57 Y C 2.353 178.290 175.900 0.061 0.000 1.166 57 Y CA 1.475 59.585 58.100 0.018 0.000 1.163 57 Y CB -0.383 38.070 38.460 -0.011 0.000 0.974 57 Y HN 0.179 nan 8.280 nan 0.000 0.511 58 F N -0.837 119.060 119.950 -0.088 0.000 2.134 58 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 58 F C 2.336 178.055 175.800 -0.134 0.000 1.097 58 F CA 1.533 59.435 58.000 -0.163 0.000 1.264 58 F CB -0.774 38.139 39.000 -0.146 0.000 1.001 58 F HN -0.147 nan 8.300 nan 0.000 0.479 59 V N -0.078 119.908 119.914 0.119 0.000 2.332 59 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 59 V C 2.423 178.526 176.094 0.015 0.000 1.055 59 V CA 2.208 64.534 62.300 0.044 0.000 1.038 59 V CB -0.616 31.207 31.823 -0.001 0.000 0.651 59 V HN 0.335 nan 8.190 nan 0.000 0.450 60 E N -0.762 119.445 120.200 0.010 0.000 2.130 60 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 60 E C 2.149 178.585 176.600 -0.273 0.000 0.998 60 E CA 1.466 57.812 56.400 -0.090 0.000 0.806 60 E CB -0.160 29.454 29.700 -0.144 0.000 0.738 60 E HN 0.715 nan 8.360 nan 0.000 0.459 61 H N -0.759 118.107 119.070 -0.341 0.000 2.491 61 H HA -0.045 4.511 4.556 -0.000 0.000 0.290 61 H C 1.949 177.156 175.328 -0.201 0.000 1.050 61 H CA 0.794 56.654 56.048 -0.313 0.000 1.309 61 H CB 0.380 29.904 29.762 -0.397 0.000 1.392 61 H HN 0.193 nan 8.280 nan 0.000 0.554 62 L N -0.634 120.562 121.223 -0.045 0.000 2.515 62 L HA 0.156 4.496 4.340 -0.000 0.000 0.223 62 L C 2.664 179.462 176.870 -0.121 0.000 1.079 62 L CA 0.324 55.144 54.840 -0.033 0.000 0.857 62 L CB 0.084 42.168 42.059 0.043 0.000 1.050 62 L HN 0.096 nan 8.230 nan 0.000 0.476 63 A N 0.207 122.859 122.820 -0.279 0.000 1.978 63 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 63 A C 1.588 179.059 177.584 -0.188 0.000 1.170 63 A CA 1.684 53.476 52.037 -0.409 0.000 0.636 63 A CB -0.469 18.024 19.000 -0.845 0.000 0.810 63 A HN 0.382 nan 8.150 nan 0.000 0.448 64 F N -0.833 119.047 119.950 -0.116 0.000 2.695 64 F HA 0.254 4.781 4.527 -0.000 0.000 0.303 64 F C 1.442 177.193 175.800 -0.081 0.000 1.091 64 F CA -0.236 57.699 58.000 -0.108 0.000 1.300 64 F CB 0.301 39.240 39.000 -0.102 0.000 1.071 64 F HN 0.083 nan 8.300 nan 0.000 0.578 65 K N 0.324 120.771 120.400 0.077 0.000 2.358 65 K HA 0.476 4.796 4.320 -0.000 0.000 0.197 65 K C 0.725 177.335 176.600 0.016 0.000 1.025 65 K CA 0.475 56.785 56.287 0.038 0.000 1.104 65 K CB 0.865 33.377 32.500 0.020 0.000 0.855 65 K HN 0.247 nan 8.250 nan 0.000 0.531 66 G N 1.196 110.003 108.800 0.011 0.000 2.322 66 G HA2 0.029 3.989 3.960 -0.000 0.000 0.289 66 G HA3 0.029 3.989 3.960 -0.000 0.000 0.289 66 G C -0.631 174.259 174.900 -0.018 0.000 1.687 66 G CA -0.679 44.418 45.100 -0.005 0.000 0.944 66 G HN 0.013 nan 8.290 nan 0.000 0.718 67 T N -1.458 113.080 114.554 -0.025 0.000 2.905 67 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 67 T C 1.271 175.952 174.700 -0.032 0.000 1.031 67 T CA -0.416 61.663 62.100 -0.035 0.000 1.002 67 T CB 1.960 70.800 68.868 -0.047 0.000 1.200 67 T HN 0.493 nan 8.240 nan 0.000 0.560 68 K N 0.260 120.639 120.400 -0.035 0.000 2.211 68 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 68 K C 1.618 178.201 176.600 -0.029 0.000 1.050 68 K CA 1.632 57.901 56.287 -0.030 0.000 0.945 68 K CB -0.257 32.226 32.500 -0.030 0.000 0.732 68 K HN 0.564 nan 8.250 nan 0.000 0.451 69 N N -0.083 118.596 118.700 -0.035 0.000 2.432 69 N HA 0.026 4.766 4.740 -0.000 0.000 0.174 69 N C 0.024 175.513 175.510 -0.035 0.000 1.037 69 N CA 0.284 53.313 53.050 -0.035 0.000 0.892 69 N CB 0.445 38.907 38.487 -0.042 0.000 1.049 69 N HN -0.119 nan 8.380 nan 0.000 0.442 70 R N 1.131 121.609 120.500 -0.038 0.000 2.587 70 R HA 0.308 4.648 4.340 -0.000 0.000 0.283 70 R C -2.678 173.605 176.300 -0.028 0.000 1.472 70 R CA -1.625 54.454 56.100 -0.036 0.000 1.578 70 R CB 1.195 31.468 30.300 -0.045 0.000 1.130 70 R HN 0.139 nan 8.270 nan 0.000 0.602 71 P HA 0.154 nan 4.420 nan 0.000 0.278 71 P C 0.701 177.992 177.300 -0.016 0.000 1.238 71 P CA 0.446 63.535 63.100 -0.018 0.000 0.794 71 P CB 1.428 33.118 31.700 -0.017 0.000 0.955 72 G N 3.953 112.746 108.800 -0.011 0.000 2.591 72 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.298 72 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.298 72 G C 0.728 175.623 174.900 -0.009 0.000 1.195 72 G CA 0.675 45.771 45.100 -0.008 0.000 0.989 72 G HN 0.743 nan 8.290 nan 0.000 0.551 73 N N 2.064 120.756 118.700 -0.013 0.000 2.449 73 N HA 0.467 5.207 4.740 -0.000 0.000 0.191 73 N C 1.940 177.434 175.510 -0.028 0.000 1.161 73 N CA 1.860 54.899 53.050 -0.018 0.000 0.863 73 N CB -0.252 38.225 38.487 -0.018 0.000 0.980 73 N HN 1.197 nan 8.380 nan 0.000 0.458 74 A N 0.590 123.393 122.820 -0.028 0.000 1.930 74 A HA -0.024 4.295 4.320 -0.000 0.000 0.217 74 A C 2.098 179.654 177.584 -0.047 0.000 1.175 74 A CA 1.040 53.056 52.037 -0.035 0.000 0.627 74 A CB -0.626 18.355 19.000 -0.032 0.000 0.815 74 A HN 0.375 nan 8.150 nan 0.000 0.443 75 L N 0.638 121.832 121.223 -0.048 0.000 2.027 75 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 75 L C 2.514 179.328 176.870 -0.093 0.000 1.074 75 L CA 2.675 57.475 54.840 -0.068 0.000 0.745 75 L CB -0.597 41.429 42.059 -0.055 0.000 0.898 75 L HN 0.642 nan 8.230 nan 0.000 0.433 76 E N -0.895 119.253 120.200 -0.086 0.000 2.153 76 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 76 E C 2.086 178.628 176.600 -0.097 0.000 0.988 76 E CA 1.094 57.430 56.400 -0.108 0.000 0.811 76 E CB -0.494 29.155 29.700 -0.085 0.000 0.746 76 E HN 0.471 nan 8.360 nan 0.000 0.466 77 K N 0.670 121.027 120.400 -0.072 0.000 2.103 77 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 77 K C 2.080 178.638 176.600 -0.069 0.000 1.048 77 K CA 1.657 57.906 56.287 -0.063 0.000 0.930 77 K CB -0.003 32.468 32.500 -0.047 0.000 0.716 77 K HN 0.268 nan 8.250 nan 0.000 0.444 78 E N -0.185 119.970 120.200 -0.075 0.000 2.076 78 E HA -0.106 4.243 4.350 -0.000 0.000 0.190 78 E C 1.957 178.503 176.600 -0.089 0.000 0.979 78 E CA 0.547 56.902 56.400 -0.074 0.000 0.807 78 E CB 0.303 29.960 29.700 -0.073 0.000 0.761 78 E HN 0.001 nan 8.360 nan 0.000 0.454 79 V N 1.406 121.250 119.914 -0.116 0.000 2.255 79 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 79 V C 2.024 178.026 176.094 -0.153 0.000 1.051 79 V CA 2.046 64.259 62.300 -0.145 0.000 1.018 79 V CB -0.495 31.209 31.823 -0.200 0.000 0.641 79 V HN 0.265 nan 8.190 nan 0.000 0.445 80 E N -0.034 120.076 120.200 -0.150 0.000 2.058 80 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 80 E C 2.442 178.979 176.600 -0.105 0.000 0.997 80 E CA 1.678 57.992 56.400 -0.144 0.000 0.801 80 E CB -0.273 29.359 29.700 -0.114 0.000 0.746 80 E HN 0.446 nan 8.360 nan 0.000 0.450 81 S N 0.485 116.137 115.700 -0.081 0.000 2.399 81 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 81 S C 1.886 176.456 174.600 -0.050 0.000 1.022 81 S CA 1.286 59.452 58.200 -0.057 0.000 0.983 81 S CB -0.093 63.078 63.200 -0.048 0.000 0.803 81 S HN 0.352 nan 8.310 nan 0.000 0.480 82 M N -0.847 118.719 119.600 -0.056 0.000 2.495 82 M HA 0.400 4.880 4.480 -0.000 0.000 0.237 82 M C 1.064 177.340 176.300 -0.039 0.000 1.131 82 M CA 0.725 56.001 55.300 -0.041 0.000 1.032 82 M CB 0.026 32.605 32.600 -0.035 0.000 1.513 82 M HN 0.182 nan 8.290 nan 0.000 0.488 83 G N 1.377 110.137 108.800 -0.067 0.000 2.160 83 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.244 83 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.244 83 G C 0.089 174.939 174.900 -0.084 0.000 1.022 83 G CA 0.133 45.192 45.100 -0.069 0.000 0.741 83 G HN 0.968 nan 8.290 nan 0.000 0.508 84 A N 0.113 122.855 122.820 -0.130 0.000 2.286 84 A HA 0.754 5.074 4.320 -0.000 0.000 0.286 84 A C 0.132 177.532 177.584 -0.306 0.000 1.097 84 A CA -0.431 51.546 52.037 -0.101 0.000 0.821 84 A CB 0.563 19.520 19.000 -0.071 0.000 1.076 84 A HN 0.512 nan 8.150 nan 0.000 0.490 85 H N 0.695 119.740 119.070 -0.041 0.000 2.539 85 H HA 0.415 4.971 4.556 -0.000 0.000 0.332 85 H C -1.483 173.769 175.328 -0.127 0.000 1.031 85 H CA -0.434 55.574 56.048 -0.067 0.000 1.206 85 H CB 1.633 31.387 29.762 -0.014 0.000 1.446 85 H HN 0.460 nan 8.280 nan 0.000 0.496 86 L N 4.390 125.499 121.223 -0.190 0.000 2.287 86 L HA 0.368 4.708 4.340 -0.000 0.000 0.287 86 L C -0.574 176.042 176.870 -0.424 0.000 1.022 86 L CA -0.201 54.401 54.840 -0.397 0.000 0.814 86 L CB 0.768 42.438 42.059 -0.648 0.000 1.217 86 L HN 0.548 nan 8.230 nan 0.000 0.420 87 N N 3.426 121.854 118.700 -0.453 0.000 2.455 87 N HA 0.890 5.630 4.740 -0.000 0.000 0.278 87 N C -1.836 173.505 175.510 -0.282 0.000 1.291 87 N CA -0.226 52.590 53.050 -0.390 0.000 0.780 87 N CB 2.530 40.633 38.487 -0.639 0.000 1.520 87 N HN 0.753 nan 8.380 nan 0.000 0.486 88 A N 0.990 123.787 122.820 -0.038 0.000 2.574 88 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 88 A C -2.002 175.629 177.584 0.079 0.000 1.062 88 A CA -0.574 51.453 52.037 -0.017 0.000 0.686 88 A CB 0.994 20.036 19.000 0.069 0.000 1.285 88 A HN 0.661 nan 8.150 nan 0.000 0.403 89 Y N -1.069 119.175 120.300 -0.092 0.000 2.588 89 Y HA 0.854 5.404 4.550 -0.000 0.000 0.343 89 Y C -0.563 175.300 175.900 -0.061 0.000 1.065 89 Y CA -1.131 56.958 58.100 -0.017 0.000 1.038 89 Y CB 1.513 40.028 38.460 0.092 0.000 1.297 89 Y HN 0.495 nan 8.280 nan 0.000 0.467 90 S N 1.442 117.283 115.700 0.235 0.000 2.647 90 S HA 0.616 5.086 4.470 -0.000 0.000 0.300 90 S C -0.452 174.295 174.600 0.245 0.000 1.129 90 S CA -0.566 57.739 58.200 0.175 0.000 1.029 90 S CB 1.468 64.783 63.200 0.190 0.000 1.007 90 S HN 0.995 nan 8.310 nan 0.000 0.484 91 T N 0.121 114.821 114.554 0.244 0.000 2.819 91 T HA 0.481 4.831 4.350 -0.000 0.000 0.271 91 T C 1.013 175.788 174.700 0.126 0.000 0.986 91 T CA -0.932 61.293 62.100 0.208 0.000 0.989 91 T CB 0.744 69.795 68.868 0.305 0.000 1.396 91 T HN 0.404 nan 8.240 nan 0.000 0.597 92 R N 0.187 120.743 120.500 0.094 0.000 2.189 92 R HA 0.056 4.396 4.340 -0.000 0.000 0.223 92 R C 1.812 178.112 176.300 -0.000 0.000 1.092 92 R CA 1.323 57.408 56.100 -0.026 0.000 0.989 92 R CB -0.015 30.137 30.300 -0.246 0.000 0.876 92 R HN 0.703 nan 8.270 nan 0.000 0.457 93 E N -1.572 118.642 120.200 0.023 0.000 2.500 93 E HA 0.099 4.449 4.350 -0.000 0.000 0.217 93 E C -0.398 176.078 176.600 -0.206 0.000 0.848 93 E CA 0.066 56.396 56.400 -0.115 0.000 1.217 93 E CB 0.848 30.396 29.700 -0.252 0.000 1.217 93 E HN 0.259 nan 8.360 nan 0.000 0.573 94 H N 0.056 119.270 119.070 0.240 0.000 2.771 94 H HA 0.369 4.925 4.556 -0.000 0.000 0.361 94 H C -0.633 174.698 175.328 0.005 0.000 1.108 94 H CA -0.399 55.732 56.048 0.139 0.000 1.201 94 H CB 1.825 31.715 29.762 0.214 0.000 1.681 94 H HN -0.153 nan 8.280 nan 0.000 0.534 95 T N 1.551 116.076 114.554 -0.048 0.000 2.855 95 T HA 0.739 5.089 4.350 -0.000 0.000 0.281 95 T C -0.080 174.158 174.700 -0.771 0.000 1.007 95 T CA -0.741 61.140 62.100 -0.364 0.000 1.009 95 T CB 1.765 70.484 68.868 -0.247 0.000 0.983 95 T HN 0.711 nan 8.240 nan 0.000 0.455 96 A N 2.383 124.476 122.820 -1.213 0.000 2.422 96 A HA 0.752 5.072 4.320 -0.000 0.000 0.302 96 A C -1.897 174.987 177.584 -1.166 0.000 1.041 96 A CA -0.815 50.328 52.037 -1.491 0.000 0.708 96 A CB 1.006 18.691 19.000 -2.191 0.000 1.257 96 A HN 0.786 nan 8.150 nan 0.000 0.414 97 Y N 1.383 121.414 120.300 -0.448 0.000 2.331 97 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 97 Y C -0.452 175.412 175.900 -0.059 0.000 0.960 97 Y CA -0.677 57.340 58.100 -0.138 0.000 1.130 97 Y CB 1.422 39.912 38.460 0.050 0.000 1.164 97 Y HN 0.703 nan 8.280 nan 0.000 0.458 98 Y N 0.433 120.768 120.300 0.059 0.000 2.524 98 Y HA 0.869 5.419 4.550 -0.000 0.000 0.347 98 Y C -1.468 174.487 175.900 0.092 0.000 1.005 98 Y CA -2.156 55.996 58.100 0.088 0.000 1.025 98 Y CB 1.297 39.843 38.460 0.143 0.000 1.275 98 Y HN 0.436 nan 8.280 nan 0.000 0.460 99 I N 3.695 124.409 120.570 0.240 0.000 2.362 99 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 99 I C -0.604 175.644 176.117 0.219 0.000 0.994 99 I CA -0.898 60.483 61.300 0.134 0.000 1.158 99 I CB 1.637 39.669 38.000 0.055 0.000 1.315 99 I HN 0.558 nan 8.210 nan 0.000 0.451 100 K N 5.849 126.382 120.400 0.222 0.000 2.312 100 K HA 0.713 5.033 4.320 -0.000 0.000 0.287 100 K C -0.484 176.206 176.600 0.150 0.000 1.062 100 K CA -0.208 56.200 56.287 0.200 0.000 0.934 100 K CB 1.243 33.870 32.500 0.212 0.000 1.027 100 K HN 0.718 nan 8.250 nan 0.000 0.478 101 A N 3.008 125.896 122.820 0.114 0.000 2.587 101 A HA 0.422 4.742 4.320 -0.000 0.000 0.293 101 A C -1.315 176.308 177.584 0.066 0.000 1.087 101 A CA -0.883 51.201 52.037 0.078 0.000 0.692 101 A CB 0.754 19.786 19.000 0.054 0.000 1.291 101 A HN 0.506 nan 8.150 nan 0.000 0.407 102 L N 0.974 122.227 121.223 0.050 0.000 2.543 102 L HA 0.081 4.421 4.340 -0.000 0.000 0.285 102 L C 1.758 178.651 176.870 0.038 0.000 1.236 102 L CA 1.108 55.971 54.840 0.039 0.000 0.871 102 L CB 0.393 42.469 42.059 0.029 0.000 1.121 102 L HN 0.819 nan 8.230 nan 0.000 0.501 103 S N 1.843 117.564 115.700 0.035 0.000 2.383 103 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 103 S C 1.545 176.164 174.600 0.032 0.000 1.026 103 S CA 1.494 59.715 58.200 0.036 0.000 0.981 103 S CB -0.197 63.022 63.200 0.032 0.000 0.818 103 S HN 0.768 nan 8.310 nan 0.000 0.472 104 K N 1.080 121.496 120.400 0.026 0.000 2.442 104 K HA -0.070 4.250 4.320 -0.000 0.000 0.199 104 K C 0.349 176.962 176.600 0.022 0.000 1.044 104 K CA 1.511 57.812 56.287 0.022 0.000 0.941 104 K CB -0.096 32.414 32.500 0.017 0.000 0.759 104 K HN 0.159 nan 8.250 nan 0.000 0.472 105 D N 0.460 120.874 120.400 0.024 0.000 2.369 105 D HA 0.013 4.653 4.640 -0.000 0.000 0.211 105 D C 1.434 177.750 176.300 0.026 0.000 1.077 105 D CA -0.034 53.977 54.000 0.019 0.000 0.842 105 D CB 0.289 41.096 40.800 0.012 0.000 0.947 105 D HN 0.137 nan 8.370 nan 0.000 0.509 106 L N 1.590 122.836 121.223 0.038 0.000 2.081 106 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 106 L C -0.956 175.948 176.870 0.057 0.000 1.080 106 L CA 2.049 56.920 54.840 0.052 0.000 0.754 106 L CB -1.011 41.082 42.059 0.056 0.000 0.893 106 L HN -0.061 nan 8.230 nan 0.000 0.433 107 P HA -0.224 nan 4.420 nan 0.000 0.214 107 P C 1.454 178.768 177.300 0.023 0.000 1.169 107 P CA 1.499 64.637 63.100 0.064 0.000 0.908 107 P CB -0.043 31.691 31.700 0.056 0.000 0.791 108 K N -0.312 120.084 120.400 -0.006 0.000 2.097 108 K HA -0.015 4.304 4.320 -0.000 0.000 0.205 108 K C 1.941 178.503 176.600 -0.063 0.000 1.050 108 K CA 1.593 57.849 56.287 -0.052 0.000 0.938 108 K CB -1.264 31.211 32.500 -0.041 0.000 0.718 108 K HN -0.032 nan 8.250 nan 0.000 0.442 109 A N -0.117 122.693 122.820 -0.017 0.000 1.902 109 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 109 A C 2.280 179.882 177.584 0.029 0.000 1.181 109 A CA 1.764 53.803 52.037 0.004 0.000 0.623 109 A CB -0.665 18.358 19.000 0.038 0.000 0.818 109 A HN 0.091 nan 8.150 nan 0.000 0.443 110 V N -0.019 119.930 119.914 0.059 0.000 2.358 110 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 110 V C 2.487 178.562 176.094 -0.033 0.000 1.047 110 V CA 2.173 64.556 62.300 0.139 0.000 1.035 110 V CB -0.728 31.236 31.823 0.235 0.000 0.658 110 V HN 0.736 nan 8.190 nan 0.000 0.452 111 E N 0.111 120.143 120.200 -0.280 0.000 2.085 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 111 E C 2.200 178.593 176.600 -0.344 0.000 0.994 111 E CA 1.452 57.472 56.400 -0.635 0.000 0.801 111 E CB -0.104 29.185 29.700 -0.684 0.000 0.743 111 E HN 0.577 nan 8.360 nan 0.000 0.453 112 L N 0.258 121.363 121.223 -0.196 0.000 2.056 112 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 112 L C 2.507 179.316 176.870 -0.102 0.000 1.078 112 L CA 0.301 55.059 54.840 -0.137 0.000 0.749 112 L CB -0.344 41.651 42.059 -0.107 0.000 0.901 112 L HN 0.233 nan 8.230 nan 0.000 0.433 113 L N 0.123 121.324 121.223 -0.037 0.000 2.046 113 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 113 L C 2.799 179.666 176.870 -0.006 0.000 1.077 113 L CA 2.098 56.979 54.840 0.070 0.000 0.747 113 L CB -1.471 40.736 42.059 0.247 0.000 0.896 113 L HN 0.197 nan 8.230 nan 0.000 0.432 114 A N -0.961 121.683 122.820 -0.293 0.000 1.902 114 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 114 A C 2.162 179.539 177.584 -0.344 0.000 1.181 114 A CA 1.860 53.460 52.037 -0.729 0.000 0.623 114 A CB -0.650 17.646 19.000 -1.173 0.000 0.818 114 A HN 0.428 nan 8.150 nan 0.000 0.443 115 D N -0.094 120.160 120.400 -0.244 0.000 2.117 115 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 115 D C 1.758 177.993 176.300 -0.108 0.000 0.987 115 D CA 1.148 55.054 54.000 -0.157 0.000 0.829 115 D CB -0.222 40.495 40.800 -0.138 0.000 0.961 115 D HN 0.488 nan 8.370 nan 0.000 0.460 116 I N -0.420 120.093 120.570 -0.095 0.000 2.179 116 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 116 I C 2.479 178.535 176.117 -0.102 0.000 1.088 116 I CA 0.545 61.788 61.300 -0.096 0.000 1.357 116 I CB -0.089 37.863 38.000 -0.080 0.000 1.051 116 I HN -0.075 nan 8.210 nan 0.000 0.409 117 V N 0.011 119.898 119.914 -0.045 0.000 2.323 117 V HA -0.268 3.852 4.120 -0.000 0.000 0.244 117 V C 2.328 178.490 176.094 0.115 0.000 1.041 117 V CA 1.825 64.180 62.300 0.091 0.000 1.025 117 V CB -0.553 31.364 31.823 0.157 0.000 0.656 117 V HN 0.422 nan 8.190 nan 0.000 0.451 118 Q N -0.097 119.707 119.800 0.006 0.000 2.163 118 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 118 Q C 0.861 176.836 176.000 -0.041 0.000 0.954 118 Q CA 1.309 57.099 55.803 -0.023 0.000 0.851 118 Q CB 0.084 28.774 28.738 -0.080 0.000 0.928 118 Q HN 0.699 nan 8.270 nan 0.000 0.459 119 N N -0.914 117.754 118.700 -0.054 0.000 2.480 119 N HA 0.162 4.902 4.740 -0.000 0.000 0.281 119 N C -1.391 174.088 175.510 -0.052 0.000 1.381 119 N CA -0.260 52.757 53.050 -0.055 0.000 0.903 119 N CB 0.957 39.407 38.487 -0.061 0.000 1.274 119 N HN 0.053 nan 8.380 nan 0.000 0.505 120 C N 1.157 120.426 119.300 -0.052 0.000 2.693 120 C HA 0.098 4.558 4.460 -0.000 0.000 0.393 120 C C 1.022 175.983 174.990 -0.049 0.000 1.348 120 C CA 0.113 59.096 59.018 -0.058 0.000 1.508 120 C CB -1.747 25.949 27.740 -0.073 0.000 2.295 120 C HN 0.366 nan 8.230 nan 0.000 0.605 121 S N 5.733 121.409 115.700 -0.040 0.000 3.869 121 S HA 0.297 4.767 4.470 -0.000 0.000 0.241 121 S C 0.164 174.748 174.600 -0.027 0.000 1.363 121 S CA -0.448 57.733 58.200 -0.032 0.000 0.894 121 S CB -0.501 62.683 63.200 -0.026 0.000 1.519 121 S HN 0.663 nan 8.310 nan 0.000 0.470 122 L N 4.123 125.327 121.223 -0.032 0.000 2.382 122 L HA 0.219 4.559 4.340 -0.000 0.000 0.259 122 L C 0.722 177.580 176.870 -0.020 0.000 1.291 122 L CA 0.071 54.895 54.840 -0.025 0.000 1.176 122 L CB -0.393 41.640 42.059 -0.043 0.000 1.373 122 L HN 0.322 nan 8.230 nan 0.000 0.426 123 E N 1.186 121.381 120.200 -0.009 0.000 2.376 123 E HA -0.047 4.303 4.350 -0.000 0.000 0.266 123 E C 0.384 176.984 176.600 -0.001 0.000 1.009 123 E CA -0.125 56.271 56.400 -0.007 0.000 0.902 123 E CB 1.040 30.738 29.700 -0.004 0.000 0.972 123 E HN 0.380 nan 8.360 nan 0.000 0.439 124 D N 1.848 122.243 120.400 -0.008 0.000 2.149 124 D HA -0.185 4.454 4.640 -0.000 0.000 0.194 124 D C 1.876 178.183 176.300 0.010 0.000 1.001 124 D CA 2.032 56.028 54.000 -0.007 0.000 0.849 124 D CB -0.098 40.694 40.800 -0.013 0.000 0.939 124 D HN 0.491 nan 8.370 nan 0.000 0.449 125 S N -0.122 115.584 115.700 0.011 0.000 2.382 125 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 125 S C 1.877 176.494 174.600 0.028 0.000 1.027 125 S CA 0.783 58.993 58.200 0.017 0.000 0.991 125 S CB -0.218 62.988 63.200 0.010 0.000 0.823 125 S HN 0.079 nan 8.310 nan 0.000 0.469 126 Q N 1.045 120.863 119.800 0.030 0.000 2.079 126 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 126 Q C 2.242 178.292 176.000 0.084 0.000 0.974 126 Q CA 1.258 57.087 55.803 0.043 0.000 0.840 126 Q CB -0.598 28.160 28.738 0.033 0.000 0.898 126 Q HN 0.697 nan 8.270 nan 0.000 0.430 127 I N 0.244 120.879 120.570 0.107 0.000 2.493 127 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 127 I C 1.408 177.671 176.117 0.244 0.000 1.160 127 I CA 1.564 63.002 61.300 0.230 0.000 1.445 127 I CB -0.151 37.902 38.000 0.089 0.000 1.086 127 I HN 0.046 nan 8.210 nan 0.000 0.433 128 E N 1.470 121.742 120.200 0.119 0.000 2.072 128 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 128 E C 2.226 178.863 176.600 0.062 0.000 0.982 128 E CA 1.229 57.682 56.400 0.089 0.000 0.803 128 E CB -0.083 29.646 29.700 0.048 0.000 0.755 128 E HN 0.421 nan 8.360 nan 0.000 0.453 129 K N 0.175 120.603 120.400 0.046 0.000 2.057 129 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 129 K C 1.791 178.387 176.600 -0.006 0.000 1.049 129 K CA 1.201 57.501 56.287 0.021 0.000 0.931 129 K CB 0.044 32.556 32.500 0.020 0.000 0.714 129 K HN 0.017 nan 8.250 nan 0.000 0.440 130 E N 0.431 120.622 120.200 -0.016 0.000 2.208 130 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 130 E C 1.790 178.181 176.600 -0.349 0.000 0.988 130 E CA 0.668 56.971 56.400 -0.161 0.000 0.828 130 E CB -0.083 29.501 29.700 -0.193 0.000 0.763 130 E HN 0.203 nan 8.360 nan 0.000 0.478 131 R N 0.809 121.215 120.500 -0.157 0.000 2.094 131 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 131 R C 1.585 177.816 176.300 -0.115 0.000 1.137 131 R CA 1.967 58.009 56.100 -0.097 0.000 0.943 131 R CB -0.027 30.329 30.300 0.093 0.000 0.850 131 R HN 0.069 nan 8.270 nan 0.000 0.433 132 D N -0.538 119.825 120.400 -0.062 0.000 2.178 132 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 132 D C 1.912 178.180 176.300 -0.053 0.000 0.974 132 D CA 1.008 54.983 54.000 -0.042 0.000 0.841 132 D CB -0.011 40.779 40.800 -0.016 0.000 0.953 132 D HN 0.115 nan 8.370 nan 0.000 0.478 133 V N 1.241 121.111 119.914 -0.073 0.000 2.270 133 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 133 V C 2.555 178.620 176.094 -0.049 0.000 1.043 133 V CA 1.114 63.395 62.300 -0.033 0.000 1.014 133 V CB -0.408 31.429 31.823 0.023 0.000 0.645 133 V HN 0.138 nan 8.190 nan 0.000 0.447 134 I N -0.278 120.155 120.570 -0.228 0.000 2.208 134 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 134 I C 2.386 178.456 176.117 -0.079 0.000 1.097 134 I CA 1.645 62.812 61.300 -0.222 0.000 1.363 134 I CB -0.462 37.243 38.000 -0.493 0.000 1.051 134 I HN 0.240 nan 8.210 nan 0.000 0.413 135 L N -0.077 121.094 121.223 -0.087 0.000 2.012 135 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 135 L C 2.806 179.666 176.870 -0.016 0.000 1.073 135 L CA 1.266 56.082 54.840 -0.040 0.000 0.748 135 L CB -0.667 41.374 42.059 -0.030 0.000 0.891 135 L HN 0.318 nan 8.230 nan 0.000 0.431 136 Q N 0.048 119.843 119.800 -0.009 0.000 2.084 136 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 136 Q C 2.067 178.079 176.000 0.019 0.000 0.978 136 Q CA 1.512 57.319 55.803 0.007 0.000 0.844 136 Q CB -0.297 28.447 28.738 0.011 0.000 0.898 136 Q HN 0.584 nan 8.270 nan 0.000 0.426 137 E N 0.303 120.525 120.200 0.037 0.000 2.110 137 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 137 E C 2.155 178.772 176.600 0.028 0.000 0.988 137 E CA 0.603 57.041 56.400 0.063 0.000 0.804 137 E CB -0.099 29.692 29.700 0.150 0.000 0.745 137 E HN 0.276 nan 8.360 nan 0.000 0.458 138 L N 0.681 121.906 121.223 0.003 0.000 2.083 138 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 138 L C 2.586 179.447 176.870 -0.016 0.000 1.083 138 L CA 1.198 56.022 54.840 -0.026 0.000 0.752 138 L CB -0.365 41.672 42.059 -0.035 0.000 0.899 138 L HN 0.165 nan 8.230 nan 0.000 0.433 139 Q N -0.192 119.607 119.800 -0.002 0.000 2.119 139 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 139 Q C 2.121 178.126 176.000 0.007 0.000 0.972 139 Q CA 1.346 57.152 55.803 0.005 0.000 0.847 139 Q CB 0.037 28.781 28.738 0.009 0.000 0.903 139 Q HN 0.553 nan 8.270 nan 0.000 0.433 140 E N 0.532 120.739 120.200 0.010 0.000 2.051 140 E HA -0.172 4.177 4.350 -0.000 0.000 0.192 140 E C 1.589 178.192 176.600 0.005 0.000 0.991 140 E CA 1.175 57.583 56.400 0.013 0.000 0.799 140 E CB -0.118 29.595 29.700 0.022 0.000 0.748 140 E HN 0.440 nan 8.360 nan 0.000 0.449 141 N N 0.791 119.487 118.700 -0.006 0.000 2.244 141 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 141 N C 1.201 176.688 175.510 -0.040 0.000 1.016 141 N CA 0.689 53.723 53.050 -0.026 0.000 0.866 141 N CB 0.016 38.473 38.487 -0.049 0.000 0.980 141 N HN 0.055 nan 8.380 nan 0.000 0.430 142 D N 0.142 120.523 120.400 -0.032 0.000 2.190 142 D HA -0.147 4.492 4.640 -0.000 0.000 0.200 142 D C 2.065 178.377 176.300 0.021 0.000 0.992 142 D CA 1.400 55.386 54.000 -0.023 0.000 0.854 142 D CB -0.437 40.364 40.800 0.002 0.000 0.936 142 D HN 0.448 nan 8.370 nan 0.000 0.462 143 T N -3.006 111.558 114.554 0.017 0.000 3.081 143 T HA 0.016 4.365 4.350 -0.000 0.000 0.255 143 T C 1.084 175.790 174.700 0.009 0.000 1.113 143 T CA 0.024 62.137 62.100 0.022 0.000 1.082 143 T CB 0.039 68.915 68.868 0.014 0.000 0.939 143 T HN 0.002 nan 8.240 nan 0.000 0.506 144 S N 1.148 116.849 115.700 0.001 0.000 2.411 144 S HA 0.361 4.831 4.470 -0.000 0.000 0.304 144 S C 1.159 175.737 174.600 -0.035 0.000 1.098 144 S CA -0.745 57.450 58.200 -0.008 0.000 1.068 144 S CB -0.021 63.178 63.200 -0.001 0.000 1.032 144 S HN 0.380 nan 8.310 nan 0.000 0.511 145 M N 3.758 123.286 119.600 -0.121 0.000 2.213 145 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 145 M C 2.525 178.670 176.300 -0.259 0.000 1.062 145 M CA 1.181 56.299 55.300 -0.302 0.000 1.105 145 M CB -0.239 31.813 32.600 -0.912 0.000 1.385 145 M HN 0.670 nan 8.290 nan 0.000 0.417 146 R N 0.769 121.256 120.500 -0.021 0.000 2.083 146 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 146 R C 1.333 177.741 176.300 0.179 0.000 1.137 146 R CA 2.201 58.439 56.100 0.230 0.000 0.951 146 R CB -0.276 30.161 30.300 0.229 0.000 0.851 146 R HN 0.319 nan 8.270 nan 0.000 0.434 147 D N -0.474 119.958 120.400 0.054 0.000 2.144 147 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 147 D C 1.902 178.169 176.300 -0.055 0.000 0.978 147 D CA 0.764 54.772 54.000 0.012 0.000 0.833 147 D CB 0.058 40.837 40.800 -0.035 0.000 0.961 147 D HN 0.023 nan 8.370 nan 0.000 0.470 148 V N 0.751 120.562 119.914 -0.172 0.000 2.261 148 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 148 V C 2.628 178.389 176.094 -0.554 0.000 1.047 148 V CA 1.711 63.720 62.300 -0.484 0.000 1.015 148 V CB -0.674 30.744 31.823 -0.675 0.000 0.642 148 V HN 0.179 nan 8.190 nan 0.000 0.446 149 V N -2.610 117.157 119.914 -0.245 0.000 2.490 149 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 149 V C 2.224 178.255 176.094 -0.105 0.000 1.061 149 V CA 1.921 64.156 62.300 -0.109 0.000 1.064 149 V CB -1.212 30.628 31.823 0.029 0.000 0.670 149 V HN 0.379 nan 8.190 nan 0.000 0.461 150 F N 1.316 121.253 119.950 -0.022 0.000 2.206 150 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 150 F C 2.476 178.387 175.800 0.185 0.000 1.090 150 F CA 1.455 59.486 58.000 0.053 0.000 1.323 150 F CB -0.581 38.399 39.000 -0.033 0.000 1.028 150 F HN 0.145 nan 8.300 nan 0.000 0.492 151 N N -0.541 118.273 118.700 0.191 0.000 2.120 151 N HA -0.208 4.531 4.740 -0.000 0.000 0.188 151 N C 1.838 177.490 175.510 0.238 0.000 1.024 151 N CA 1.258 54.386 53.050 0.131 0.000 0.852 151 N CB -0.619 37.853 38.487 -0.024 0.000 1.003 151 N HN 0.192 nan 8.380 nan 0.000 0.424 152 Y N 1.034 121.354 120.300 0.033 0.000 2.145 152 Y HA -0.062 4.488 4.550 -0.000 0.000 0.286 152 Y C 2.320 178.222 175.900 0.005 0.000 1.145 152 Y CA 0.207 58.303 58.100 -0.007 0.000 1.148 152 Y CB -1.015 37.414 38.460 -0.052 0.000 0.981 152 Y HN -0.008 nan 8.280 nan 0.000 0.507 153 L N -0.513 120.813 121.223 0.171 0.000 2.046 153 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 153 L C 2.186 179.061 176.870 0.010 0.000 1.077 153 L CA 1.850 56.714 54.840 0.040 0.000 0.747 153 L CB -0.661 41.370 42.059 -0.048 0.000 0.896 153 L HN 0.161 nan 8.230 nan 0.000 0.432 154 H N -0.873 118.285 119.070 0.146 0.000 2.353 154 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 154 H C 2.191 177.617 175.328 0.163 0.000 1.090 154 H CA 1.623 57.818 56.048 0.244 0.000 1.327 154 H CB -0.338 29.582 29.762 0.263 0.000 1.383 154 H HN 0.494 nan 8.280 nan 0.000 0.508 155 A N -0.744 122.210 122.820 0.224 0.000 1.972 155 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 155 A C 2.391 179.979 177.584 0.007 0.000 1.169 155 A CA 2.110 54.215 52.037 0.114 0.000 0.635 155 A CB -0.696 18.367 19.000 0.105 0.000 0.810 155 A HN 0.466 nan 8.150 nan 0.000 0.446 156 T N -1.498 113.023 114.554 -0.055 0.000 2.983 156 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 156 T C 2.055 176.565 174.700 -0.315 0.000 1.037 156 T CA 1.302 63.306 62.100 -0.160 0.000 1.142 156 T CB -0.359 68.418 68.868 -0.151 0.000 0.876 156 T HN 0.471 nan 8.240 nan 0.000 0.455 157 A N 0.449 122.998 122.820 -0.452 0.000 1.908 157 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 157 A C 1.403 178.427 177.584 -0.933 0.000 1.181 157 A CA 1.433 52.888 52.037 -0.969 0.000 0.627 157 A CB -0.652 17.686 19.000 -1.103 0.000 0.818 157 A HN 0.585 nan 8.150 nan 0.000 0.445 158 F N -0.496 119.379 119.950 -0.125 0.000 2.654 158 F HA 0.283 4.810 4.527 -0.000 0.000 0.303 158 F C 0.520 176.289 175.800 -0.050 0.000 1.099 158 F CA -0.735 57.236 58.000 -0.049 0.000 1.270 158 F CB -0.460 38.549 39.000 0.015 0.000 1.024 158 F HN 0.167 nan 8.300 nan 0.000 0.548 159 Q N 1.264 121.075 119.800 0.019 0.000 2.838 159 Q HA -0.184 4.156 4.340 -0.000 0.000 0.154 159 Q C 1.414 177.425 176.000 0.017 0.000 1.440 159 Q CA 1.072 56.863 55.803 -0.019 0.000 0.571 159 Q CB -0.631 28.051 28.738 -0.093 0.000 0.748 159 Q HN 0.830 nan 8.270 nan 0.000 0.352 160 G N 1.709 110.522 108.800 0.021 0.000 2.168 160 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 160 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 160 G C 0.173 175.092 174.900 0.032 0.000 0.977 160 G CA 0.643 45.754 45.100 0.019 0.000 0.659 160 G HN 0.877 nan 8.290 nan 0.000 0.533 161 T N -3.407 111.180 114.554 0.055 0.000 2.949 161 T HA 0.730 5.080 4.350 -0.000 0.000 0.287 161 T C -1.240 173.465 174.700 0.008 0.000 1.034 161 T CA -1.071 61.053 62.100 0.040 0.000 1.018 161 T CB 2.700 71.612 68.868 0.073 0.000 1.135 161 T HN -0.129 nan 8.240 nan 0.000 0.532 162 P HA 0.064 nan 4.420 nan 0.000 0.223 162 P C 1.355 178.584 177.300 -0.118 0.000 1.151 162 P CA 0.128 63.188 63.100 -0.068 0.000 0.787 162 P CB 0.011 31.656 31.700 -0.092 0.000 0.788 163 L N -0.740 120.370 121.223 -0.188 0.000 2.465 163 L HA 0.048 4.388 4.340 -0.000 0.000 0.224 163 L C 2.084 178.956 176.870 0.003 0.000 1.145 163 L CA 0.850 55.502 54.840 -0.312 0.000 0.834 163 L CB -1.794 39.767 42.059 -0.831 0.000 0.944 163 L HN -0.082 nan 8.230 nan 0.000 0.451 164 A N -1.444 121.444 122.820 0.112 0.000 2.066 164 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 164 A C 1.266 178.907 177.584 0.095 0.000 1.157 164 A CA 0.289 52.429 52.037 0.171 0.000 0.670 164 A CB -0.317 18.755 19.000 0.120 0.000 0.804 164 A HN 0.469 nan 8.150 nan 0.000 0.453 165 Q N 0.985 120.797 119.800 0.020 0.000 2.340 165 Q HA 0.364 4.704 4.340 -0.000 0.000 0.249 165 Q C 0.387 176.359 176.000 -0.046 0.000 0.957 165 Q CA -0.028 55.769 55.803 -0.010 0.000 0.882 165 Q CB 0.856 29.580 28.738 -0.024 0.000 1.235 165 Q HN 0.551 nan 8.270 nan 0.000 0.439 166 S N 0.261 115.930 115.700 -0.052 0.000 2.585 166 S HA 0.075 4.545 4.470 -0.000 0.000 0.273 166 S C 1.081 175.610 174.600 -0.118 0.000 1.339 166 S CA -0.828 57.312 58.200 -0.099 0.000 1.028 166 S CB 0.890 64.030 63.200 -0.101 0.000 0.906 166 S HN 0.458 nan 8.310 nan 0.000 0.528 167 V N 2.016 121.839 119.914 -0.152 0.000 2.343 167 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 167 V C 2.363 178.325 176.094 -0.219 0.000 1.051 167 V CA 2.163 64.382 62.300 -0.136 0.000 1.036 167 V CB -1.233 30.528 31.823 -0.103 0.000 0.654 167 V HN 0.888 nan 8.190 nan 0.000 0.451 168 E N 0.068 120.020 120.200 -0.413 0.000 2.285 168 E HA 0.325 4.675 4.350 -0.000 0.000 0.194 168 E C 1.115 177.592 176.600 -0.204 0.000 0.997 168 E CA 0.680 56.723 56.400 -0.594 0.000 0.845 168 E CB -0.092 29.151 29.700 -0.760 0.000 0.782 168 E HN 0.649 nan 8.360 nan 0.000 0.491 169 G N 1.286 110.006 108.800 -0.132 0.000 2.795 169 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.664 169 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.664 169 G C -2.574 172.295 174.900 -0.051 0.000 1.381 169 G CA -0.613 44.452 45.100 -0.058 0.000 0.853 169 G HN 0.021 nan 8.290 nan 0.000 0.545 170 P HA 0.273 nan 4.420 nan 0.000 0.274 170 P C 1.272 178.568 177.300 -0.007 0.000 1.246 170 P CA 0.412 63.503 63.100 -0.015 0.000 0.795 170 P CB 1.051 32.748 31.700 -0.005 0.000 1.006 171 S N -0.068 115.629 115.700 -0.006 0.000 2.400 171 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 171 S C 1.772 176.380 174.600 0.013 0.000 1.025 171 S CA 1.340 59.541 58.200 0.001 0.000 0.993 171 S CB -0.855 62.344 63.200 -0.000 0.000 0.808 171 S HN 0.463 nan 8.310 nan 0.000 0.478 172 E N 2.202 122.409 120.200 0.011 0.000 2.077 172 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 172 E C 1.822 178.435 176.600 0.021 0.000 0.989 172 E CA 1.225 57.634 56.400 0.014 0.000 0.800 172 E CB -0.500 29.204 29.700 0.008 0.000 0.746 172 E HN 0.498 nan 8.360 nan 0.000 0.452 173 N N -0.534 118.179 118.700 0.022 0.000 2.104 173 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 173 N C 1.681 177.237 175.510 0.076 0.000 1.024 173 N CA 1.362 54.432 53.050 0.033 0.000 0.853 173 N CB -0.348 38.155 38.487 0.026 0.000 1.008 173 N HN 0.066 nan 8.380 nan 0.000 0.424 174 V N 1.574 121.542 119.914 0.090 0.000 2.427 174 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 174 V C 2.119 178.321 176.094 0.181 0.000 1.051 174 V CA 1.792 64.187 62.300 0.159 0.000 1.048 174 V CB -0.439 31.413 31.823 0.049 0.000 0.666 174 V HN 0.471 nan 8.190 nan 0.000 0.456 175 R N 1.785 122.340 120.500 0.090 0.000 2.275 175 R HA -0.027 4.313 4.340 -0.000 0.000 0.199 175 R C 1.813 178.143 176.300 0.050 0.000 0.989 175 R CA 1.064 57.207 56.100 0.071 0.000 1.016 175 R CB -0.219 30.104 30.300 0.039 0.000 0.918 175 R HN 0.594 nan 8.270 nan 0.000 0.473 176 K N 0.077 120.498 120.400 0.034 0.000 2.412 176 K HA 0.220 4.540 4.320 -0.000 0.000 0.202 176 K C 0.198 176.775 176.600 -0.039 0.000 1.102 176 K CA -0.186 56.100 56.287 -0.001 0.000 1.027 176 K CB 0.276 32.774 32.500 -0.003 0.000 0.931 176 K HN -0.010 nan 8.250 nan 0.000 0.557 177 L N 3.666 124.855 121.223 -0.058 0.000 2.615 177 L HA 0.028 4.368 4.340 -0.000 0.000 0.271 177 L C 0.193 176.905 176.870 -0.264 0.000 1.183 177 L CA -0.092 54.648 54.840 -0.168 0.000 0.933 177 L CB 0.285 42.203 42.059 -0.235 0.000 1.199 177 L HN 0.449 nan 8.230 nan 0.000 0.487 178 S N 3.451 119.031 115.700 -0.200 0.000 2.669 178 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 178 S C 1.047 175.508 174.600 -0.233 0.000 1.225 178 S CA -0.706 57.382 58.200 -0.188 0.000 0.991 178 S CB 1.396 64.531 63.200 -0.108 0.000 0.987 178 S HN 0.705 nan 8.310 nan 0.000 0.552 179 R N 0.450 120.840 120.500 -0.184 0.000 2.091 179 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 179 R C 2.203 178.432 176.300 -0.118 0.000 1.136 179 R CA 1.754 57.759 56.100 -0.158 0.000 0.959 179 R CB -1.162 29.074 30.300 -0.105 0.000 0.856 179 R HN 0.807 nan 8.270 nan 0.000 0.437 180 A N 1.071 123.837 122.820 -0.090 0.000 1.902 180 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 180 A C 1.737 179.288 177.584 -0.054 0.000 1.181 180 A CA 1.809 53.810 52.037 -0.060 0.000 0.623 180 A CB -0.620 18.353 19.000 -0.045 0.000 0.818 180 A HN 0.455 nan 8.150 nan 0.000 0.443 181 D N 0.052 120.408 120.400 -0.073 0.000 2.133 181 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 181 D C 1.928 178.197 176.300 -0.053 0.000 0.997 181 D CA 1.321 55.285 54.000 -0.061 0.000 0.840 181 D CB -0.253 40.485 40.800 -0.102 0.000 0.947 181 D HN 0.484 nan 8.370 nan 0.000 0.452 182 L N 0.553 121.704 121.223 -0.120 0.000 2.095 182 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 182 L C 2.725 179.574 176.870 -0.034 0.000 1.080 182 L CA 1.458 56.226 54.840 -0.120 0.000 0.759 182 L CB -0.696 41.230 42.059 -0.222 0.000 0.914 182 L HN 0.109 nan 8.230 nan 0.000 0.439 183 T N -3.589 110.935 114.554 -0.050 0.000 2.821 183 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 183 T C 1.758 176.448 174.700 -0.016 0.000 1.046 183 T CA 0.788 62.863 62.100 -0.041 0.000 1.139 183 T CB -0.217 68.623 68.868 -0.046 0.000 0.871 183 T HN 0.180 nan 8.240 nan 0.000 0.454 184 E N 0.607 120.810 120.200 0.005 0.000 2.058 184 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 184 E C 1.883 178.515 176.600 0.053 0.000 0.997 184 E CA 1.304 57.715 56.400 0.019 0.000 0.801 184 E CB -0.469 29.247 29.700 0.026 0.000 0.746 184 E HN 0.722 nan 8.360 nan 0.000 0.450 185 Y N 1.125 121.416 120.300 -0.015 0.000 2.114 185 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 185 Y C 2.385 178.288 175.900 0.004 0.000 1.165 185 Y CA 1.911 60.050 58.100 0.066 0.000 1.148 185 Y CB -0.382 38.084 38.460 0.011 0.000 0.972 185 Y HN -0.001 nan 8.280 nan 0.000 0.504 186 L N -1.255 119.964 121.223 -0.006 0.000 2.017 186 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 186 L C 2.752 179.536 176.870 -0.143 0.000 1.073 186 L CA 1.615 56.317 54.840 -0.230 0.000 0.745 186 L CB -0.847 41.084 42.059 -0.213 0.000 0.894 186 L HN 0.139 nan 8.230 nan 0.000 0.432 187 S N -0.802 114.843 115.700 -0.092 0.000 2.359 187 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 187 S C 2.154 176.688 174.600 -0.111 0.000 1.035 187 S CA 1.148 59.303 58.200 -0.075 0.000 1.018 187 S CB -0.107 63.065 63.200 -0.046 0.000 0.876 187 S HN 0.266 nan 8.310 nan 0.000 0.448 188 R N -0.193 120.187 120.500 -0.200 0.000 2.115 188 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 188 R C 1.663 177.656 176.300 -0.511 0.000 1.100 188 R CA 1.138 57.008 56.100 -0.383 0.000 0.980 188 R CB -0.341 29.633 30.300 -0.544 0.000 0.875 188 R HN 0.566 nan 8.270 nan 0.000 0.445 189 H N -2.494 116.456 119.070 -0.199 0.000 2.594 189 H HA 0.109 4.665 4.556 -0.000 0.000 0.274 189 H C 0.062 175.409 175.328 0.032 0.000 0.982 189 H CA 0.082 56.003 56.048 -0.212 0.000 1.228 189 H CB 0.314 29.766 29.762 -0.517 0.000 1.447 189 H HN -0.017 nan 8.280 nan 0.000 0.485 190 Y N 2.948 123.206 120.300 -0.070 0.000 2.735 190 Y HA 0.196 4.746 4.550 -0.000 0.000 0.354 190 Y C 0.340 176.221 175.900 -0.031 0.000 1.288 190 Y CA -0.372 57.714 58.100 -0.024 0.000 1.836 190 Y CB -0.407 38.060 38.460 0.013 0.000 1.920 190 Y HN -0.184 nan 8.280 nan 0.000 0.438 191 K N -0.081 120.366 120.400 0.078 0.000 2.324 191 K HA 0.566 4.886 4.320 -0.000 0.000 0.253 191 K C 0.736 177.354 176.600 0.030 0.000 0.932 191 K CA -0.340 55.970 56.287 0.039 0.000 0.799 191 K CB 2.410 34.921 32.500 0.019 0.000 1.154 191 K HN 0.314 nan 8.250 nan 0.000 0.425 192 A N 4.106 126.952 122.820 0.042 0.000 1.903 192 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 192 A C -0.811 176.782 177.584 0.016 0.000 1.191 192 A CA 1.696 53.755 52.037 0.037 0.000 0.638 192 A CB -1.259 17.777 19.000 0.060 0.000 0.823 192 A HN 0.523 nan 8.150 nan 0.000 0.451 193 P HA -0.071 nan 4.420 nan 0.000 0.231 193 P C 0.892 178.197 177.300 0.008 0.000 1.158 193 P CA 0.938 64.046 63.100 0.015 0.000 0.763 193 P CB -0.007 31.707 31.700 0.023 0.000 0.805 194 R N -1.425 119.076 120.500 0.002 0.000 2.397 194 R HA 0.319 4.659 4.340 -0.000 0.000 0.241 194 R C 0.825 177.112 176.300 -0.022 0.000 0.914 194 R CA 0.182 56.279 56.100 -0.005 0.000 1.071 194 R CB -0.027 30.263 30.300 -0.016 0.000 1.116 194 R HN 0.311 nan 8.270 nan 0.000 0.524 195 M N -0.983 118.598 119.600 -0.031 0.000 2.591 195 M HA 0.582 5.062 4.480 -0.000 0.000 0.306 195 M C -0.903 175.371 176.300 -0.044 0.000 1.190 195 M CA -1.225 54.048 55.300 -0.044 0.000 0.889 195 M CB 2.545 35.093 32.600 -0.087 0.000 1.728 195 M HN -0.360 nan 8.290 nan 0.000 0.458 196 V N 2.612 122.518 119.914 -0.013 0.000 2.531 196 V HA 0.404 4.523 4.120 -0.000 0.000 0.301 196 V C -0.849 175.238 176.094 -0.011 0.000 1.034 196 V CA -0.698 61.588 62.300 -0.024 0.000 0.865 196 V CB 1.699 33.514 31.823 -0.013 0.000 0.995 196 V HN 0.822 nan 8.190 nan 0.000 0.424 197 L N 5.185 126.333 121.223 -0.126 0.000 2.363 197 L HA 0.723 5.063 4.340 -0.000 0.000 0.286 197 L C 0.499 177.358 176.870 -0.018 0.000 1.106 197 L CA 0.394 55.165 54.840 -0.115 0.000 0.859 197 L CB 0.209 42.068 42.059 -0.333 0.000 1.223 197 L HN 0.819 nan 8.230 nan 0.000 0.446 198 A N 4.544 127.404 122.820 0.066 0.000 2.312 198 A HA 0.941 5.261 4.320 -0.000 0.000 0.326 198 A C -0.484 177.134 177.584 0.056 0.000 1.172 198 A CA 0.017 52.052 52.037 -0.004 0.000 0.821 198 A CB 1.113 19.996 19.000 -0.195 0.000 1.166 198 A HN 1.013 nan 8.150 nan 0.000 0.493 199 A N 0.501 123.335 122.820 0.024 0.000 2.515 199 A HA 0.878 5.198 4.320 -0.000 0.000 0.298 199 A C -0.511 177.084 177.584 0.018 0.000 1.059 199 A CA 0.046 52.112 52.037 0.049 0.000 0.698 199 A CB 1.506 20.545 19.000 0.066 0.000 1.289 199 A HN 2.436 nan 8.150 nan 0.000 0.404 200 A N 0.616 123.450 122.820 0.024 0.000 2.381 200 A HA 0.962 5.282 4.320 -0.000 0.000 0.299 200 A C 0.224 177.823 177.584 0.025 0.000 1.049 200 A CA 0.323 52.366 52.037 0.011 0.000 0.715 200 A CB 1.031 20.022 19.000 -0.015 0.000 1.222 200 A HN 2.805 nan 8.150 nan 0.000 0.428 201 G N 0.506 109.320 108.800 0.023 0.000 2.366 201 G HA2 0.467 4.427 3.960 -0.000 0.000 0.190 201 G HA3 0.467 4.427 3.960 -0.000 0.000 0.190 201 G C 0.294 175.209 174.900 0.026 0.000 1.299 201 G CA 0.135 45.250 45.100 0.024 0.000 1.056 201 G HN 1.698 nan 8.290 nan 0.000 0.468 202 G N 0.931 109.747 108.800 0.027 0.000 3.101 202 G HA2 0.656 4.616 3.960 -0.000 0.000 0.272 202 G HA3 0.656 4.616 3.960 -0.000 0.000 0.272 202 G C -0.071 174.847 174.900 0.030 0.000 0.801 202 G CA 0.910 46.025 45.100 0.026 0.000 1.978 202 G HN 1.569 nan 8.290 nan 0.000 0.591 203 L N -2.342 118.901 121.223 0.034 0.000 2.466 203 L HA 0.714 5.054 4.340 -0.000 0.000 0.258 203 L C -0.658 176.238 176.870 0.045 0.000 0.973 203 L CA -1.348 53.516 54.840 0.039 0.000 0.826 203 L CB 1.726 43.811 42.059 0.044 0.000 1.372 203 L HN 0.020 nan 8.230 nan 0.000 0.409 204 E N 0.235 120.461 120.200 0.043 0.000 2.354 204 E HA 0.110 4.460 4.350 -0.000 0.000 0.269 204 E C 0.155 176.799 176.600 0.074 0.000 1.036 204 E CA -0.179 56.255 56.400 0.057 0.000 0.876 204 E CB 1.078 30.803 29.700 0.042 0.000 1.009 204 E HN 0.738 nan 8.360 nan 0.000 0.416 205 H N 3.542 122.615 119.070 0.005 0.000 2.387 205 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 205 H C 1.797 177.129 175.328 0.007 0.000 1.099 205 H CA 1.862 57.912 56.048 0.003 0.000 1.315 205 H CB 0.331 30.090 29.762 -0.005 0.000 1.380 205 H HN 0.420 nan 8.280 nan 0.000 0.513 206 R N -0.092 120.399 120.500 -0.015 0.000 2.096 206 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 206 R C 2.506 178.759 176.300 -0.077 0.000 1.139 206 R CA 2.263 58.333 56.100 -0.050 0.000 0.952 206 R CB -0.118 30.187 30.300 0.008 0.000 0.854 206 R HN 0.725 nan 8.270 nan 0.000 0.436 207 Q N -0.036 119.739 119.800 -0.043 0.000 2.187 207 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 207 Q C 2.173 178.155 176.000 -0.029 0.000 0.957 207 Q CA 0.776 56.566 55.803 -0.022 0.000 0.857 207 Q CB -0.308 28.434 28.738 0.007 0.000 0.929 207 Q HN 0.317 nan 8.270 nan 0.000 0.453 208 L N 0.734 121.919 121.223 -0.064 0.000 2.012 208 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 208 L C 2.409 179.209 176.870 -0.118 0.000 1.073 208 L CA 1.382 56.178 54.840 -0.073 0.000 0.748 208 L CB -0.387 41.617 42.059 -0.092 0.000 0.891 208 L HN 0.431 nan 8.230 nan 0.000 0.431 209 L N -0.464 120.612 121.223 -0.244 0.000 2.042 209 L HA -0.298 4.041 4.340 -0.000 0.000 0.210 209 L C 2.291 179.117 176.870 -0.075 0.000 1.076 209 L CA 1.662 56.387 54.840 -0.192 0.000 0.749 209 L CB -0.432 41.477 42.059 -0.249 0.000 0.893 209 L HN 0.351 nan 8.230 nan 0.000 0.432 210 D N -0.154 120.212 120.400 -0.057 0.000 2.097 210 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 210 D C 2.286 178.582 176.300 -0.007 0.000 0.989 210 D CA 1.294 55.278 54.000 -0.026 0.000 0.827 210 D CB -0.161 40.627 40.800 -0.019 0.000 0.966 210 D HN 0.302 nan 8.370 nan 0.000 0.456 211 L N 0.497 121.742 121.223 0.037 0.000 2.201 211 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 211 L C 2.474 179.469 176.870 0.209 0.000 1.105 211 L CA 0.793 55.708 54.840 0.125 0.000 0.775 211 L CB -0.268 41.912 42.059 0.202 0.000 0.913 211 L HN -0.042 nan 8.230 nan 0.000 0.440 212 A N -0.396 122.523 122.820 0.165 0.000 1.898 212 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 212 A C 2.238 179.940 177.584 0.196 0.000 1.181 212 A CA 1.632 53.802 52.037 0.222 0.000 0.620 212 A CB -0.434 18.581 19.000 0.026 0.000 0.819 212 A HN 0.353 nan 8.150 nan 0.000 0.442 213 Q N -0.130 119.713 119.800 0.072 0.000 2.167 213 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 213 Q C 1.935 177.924 176.000 -0.019 0.000 0.970 213 Q CA 2.050 57.874 55.803 0.035 0.000 0.855 213 Q CB -0.267 28.473 28.738 0.003 0.000 0.911 213 Q HN 0.617 nan 8.270 nan 0.000 0.438 214 K N -1.377 118.959 120.400 -0.107 0.000 2.097 214 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 214 K C 1.187 177.510 176.600 -0.462 0.000 1.049 214 K CA 1.533 57.603 56.287 -0.361 0.000 0.933 214 K CB 0.106 32.251 32.500 -0.591 0.000 0.717 214 K HN 0.375 nan 8.250 nan 0.000 0.442 215 H N -3.148 115.942 119.070 0.032 0.000 3.457 215 H HA 0.145 4.701 4.556 -0.000 0.000 0.255 215 H C 0.502 175.666 175.328 -0.274 0.000 1.082 215 H CA 0.219 56.190 56.048 -0.129 0.000 1.189 215 H CB 0.614 30.254 29.762 -0.203 0.000 1.511 215 H HN 0.099 nan 8.280 nan 0.000 0.527 216 F N 1.133 121.133 119.950 0.083 0.000 2.706 216 F HA 0.050 4.577 4.527 -0.000 0.000 0.308 216 F C 2.205 178.024 175.800 0.031 0.000 1.095 216 F CA 0.275 58.308 58.000 0.054 0.000 1.244 216 F CB 0.572 39.602 39.000 0.050 0.000 1.063 216 F HN -0.009 nan 8.300 nan 0.000 0.582 217 S N -0.708 115.093 115.700 0.168 0.000 2.555 217 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 217 S C 1.812 176.473 174.600 0.101 0.000 0.978 217 S CA 0.679 58.949 58.200 0.117 0.000 0.934 217 S CB -0.552 62.691 63.200 0.073 0.000 0.766 217 S HN 0.252 nan 8.310 nan 0.000 0.533 218 G N 0.514 109.364 108.800 0.084 0.000 3.678 218 G HA2 0.520 4.479 3.960 -0.000 0.000 0.287 218 G HA3 0.520 4.479 3.960 -0.000 0.000 0.287 218 G C 0.565 175.496 174.900 0.051 0.000 1.280 218 G CA -0.291 44.862 45.100 0.088 0.000 1.118 218 G HN 0.457 nan 8.290 nan 0.000 0.563 219 L N -1.002 120.263 121.223 0.070 0.000 2.435 219 L HA 0.293 4.632 4.340 -0.000 0.000 0.195 219 L C 1.383 178.263 176.870 0.017 0.000 1.072 219 L CA 0.615 55.445 54.840 -0.017 0.000 0.833 219 L CB 0.770 42.874 42.059 0.075 0.000 1.081 219 L HN 0.126 nan 8.230 nan 0.000 0.485 220 S N -0.880 114.930 115.700 0.183 0.000 2.825 220 S HA 0.218 4.688 4.470 -0.000 0.000 0.242 220 S C 0.913 175.643 174.600 0.216 0.000 0.980 220 S CA 0.062 58.421 58.200 0.266 0.000 1.107 220 S CB 1.069 64.359 63.200 0.149 0.000 1.172 220 S HN 0.385 nan 8.310 nan 0.000 0.483 221 G N 1.931 110.874 108.800 0.238 0.000 2.422 221 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.218 221 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.218 221 G C 0.833 175.756 174.900 0.038 0.000 1.140 221 G CA 1.282 46.454 45.100 0.120 0.000 0.775 221 G HN 0.565 nan 8.290 nan 0.000 0.545 222 T N -2.414 112.120 114.554 -0.033 0.000 3.403 222 T HA 0.207 4.557 4.350 -0.000 0.000 0.308 222 T C 0.615 175.156 174.700 -0.264 0.000 0.952 222 T CA -0.460 61.538 62.100 -0.170 0.000 0.970 222 T CB -0.292 68.439 68.868 -0.228 0.000 1.189 222 T HN 0.212 nan 8.240 nan 0.000 0.528 223 Y N 1.261 121.566 120.300 0.009 0.000 2.470 223 Y HA 0.353 4.903 4.550 -0.000 0.000 0.284 223 Y C 0.412 176.312 175.900 0.001 0.000 1.188 223 Y CA -1.057 57.046 58.100 0.005 0.000 1.269 223 Y CB -0.111 38.356 38.460 0.011 0.000 1.094 223 Y HN 0.156 nan 8.280 nan 0.000 0.518 224 D N 1.798 122.254 120.400 0.094 0.000 2.508 224 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 224 D C -0.208 176.110 176.300 0.030 0.000 1.171 224 D CA 0.482 54.517 54.000 0.059 0.000 1.006 224 D CB 0.018 40.844 40.800 0.043 0.000 1.073 224 D HN 0.350 nan 8.370 nan 0.000 0.513 225 E N 1.349 121.568 120.200 0.033 0.000 2.437 225 E HA 0.253 4.602 4.350 -0.000 0.000 0.280 225 E C -1.111 175.495 176.600 0.011 0.000 1.044 225 E CA -0.848 55.561 56.400 0.016 0.000 0.826 225 E CB 1.337 31.044 29.700 0.010 0.000 1.358 225 E HN 0.117 nan 8.360 nan 0.000 0.459 226 D N -0.793 119.609 120.400 0.003 0.000 10.448 226 D HA -0.198 4.442 4.640 -0.000 0.000 0.360 226 D C -0.835 175.462 176.300 -0.005 0.000 3.024 226 D CA 1.049 55.046 54.000 -0.004 0.000 2.424 226 D CB -0.347 40.446 40.800 -0.012 0.000 1.149 226 D HN 0.573 nan 8.370 nan 0.000 1.024 227 A N 0.645 123.462 122.820 -0.005 0.000 2.535 227 A HA 0.395 4.715 4.320 -0.000 0.000 0.290 227 A C 0.719 178.303 177.584 -0.000 0.000 1.270 227 A CA -0.067 51.972 52.037 0.003 0.000 0.937 227 A CB -0.563 18.442 19.000 0.010 0.000 1.096 227 A HN 0.623 nan 8.150 nan 0.000 0.534 228 V N 2.229 122.148 119.914 0.008 0.000 2.318 228 V HA 0.663 4.783 4.120 -0.000 0.000 0.271 228 V C -2.439 173.680 176.094 0.042 0.000 1.030 228 V CA -1.509 60.795 62.300 0.008 0.000 0.844 228 V CB 0.826 32.652 31.823 0.006 0.000 1.015 228 V HN 0.687 nan 8.190 nan 0.000 0.460 229 P HA 0.420 nan 4.420 nan 0.000 0.228 229 P C -0.118 177.280 177.300 0.163 0.000 1.714 229 P CA -0.189 62.971 63.100 0.100 0.000 1.253 229 P CB 1.029 32.782 31.700 0.088 0.000 1.486 230 T N 2.428 117.046 114.554 0.107 0.000 2.933 230 T HA 0.009 4.359 4.350 -0.000 0.000 0.306 230 T C 1.543 176.289 174.700 0.076 0.000 1.045 230 T CA 0.005 62.160 62.100 0.091 0.000 1.143 230 T CB 0.944 69.848 68.868 0.060 0.000 1.003 230 T HN 0.232 nan 8.240 nan 0.000 0.540 231 L N 2.147 123.394 121.223 0.041 0.000 2.049 231 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 231 L C 1.221 178.059 176.870 -0.053 0.000 1.074 231 L CA 1.093 55.895 54.840 -0.063 0.000 0.749 231 L CB -0.332 41.642 42.059 -0.141 0.000 0.907 231 L HN 1.159 nan 8.230 nan 0.000 0.439 232 S N -1.317 114.374 115.700 -0.014 0.000 3.027 232 S HA -0.068 4.402 4.470 -0.000 0.000 0.857 232 S C -2.342 172.251 174.600 -0.011 0.000 0.980 232 S CA -1.069 57.130 58.200 -0.002 0.000 1.337 232 S CB -2.048 61.155 63.200 0.004 0.000 0.952 232 S HN 0.135 nan 8.310 nan 0.000 0.241 233 P HA 0.378 nan 4.420 nan 0.000 0.267 233 P C -0.262 177.058 177.300 0.032 0.000 1.200 233 P CA -0.439 62.680 63.100 0.033 0.000 0.772 233 P CB 0.286 32.021 31.700 0.060 0.000 0.855 234 C N 3.493 122.816 119.300 0.038 0.000 2.255 234 C HA 0.319 4.779 4.460 -0.000 0.000 0.326 234 C C 0.944 176.074 174.990 0.233 0.000 1.258 234 C CA -0.609 58.456 59.018 0.078 0.000 1.676 234 C CB -0.477 27.216 27.740 -0.077 0.000 2.314 234 C HN 0.563 nan 8.230 nan 0.000 0.509 235 R N 3.052 123.678 120.500 0.210 0.000 2.457 235 R HA 0.086 4.426 4.340 -0.000 0.000 0.335 235 R C -0.328 176.163 176.300 0.319 0.000 1.003 235 R CA -0.097 56.139 56.100 0.227 0.000 1.003 235 R CB 0.034 30.412 30.300 0.131 0.000 0.950 235 R HN 0.719 nan 8.270 nan 0.000 0.428 236 F N 3.972 124.039 119.950 0.194 0.000 2.518 236 F HA 0.044 4.571 4.527 -0.000 0.000 0.359 236 F C 0.700 176.481 175.800 -0.032 0.000 1.118 236 F CA 0.726 58.730 58.000 0.007 0.000 1.287 236 F CB 1.240 40.237 39.000 -0.005 0.000 1.132 236 F HN 0.536 nan 8.300 nan 0.000 0.587 237 T N 2.789 116.935 114.554 -0.681 0.000 3.246 237 T HA 0.373 4.723 4.350 -0.000 0.000 0.231 237 T C 0.378 174.887 174.700 -0.319 0.000 0.986 237 T CA 0.461 62.316 62.100 -0.408 0.000 1.340 237 T CB -0.615 68.064 68.868 -0.315 0.000 1.063 237 T HN 1.095 nan 8.240 nan 0.000 0.427 238 G N 1.812 110.300 108.800 -0.522 0.000 2.826 238 G HA2 0.260 4.220 3.960 -0.000 0.000 0.623 238 G HA3 0.260 4.220 3.960 -0.000 0.000 0.623 238 G C -0.187 174.584 174.900 -0.214 0.000 1.127 238 G CA -0.203 44.854 45.100 -0.073 0.000 1.165 238 G HN 1.163 nan 8.290 nan 0.000 0.504 239 S N 0.182 115.716 115.700 -0.276 0.000 2.643 239 S HA 0.785 5.254 4.470 -0.000 0.000 0.266 239 S C -1.140 173.306 174.600 -0.256 0.000 1.130 239 S CA -0.544 57.398 58.200 -0.430 0.000 0.817 239 S CB 2.119 65.126 63.200 -0.321 0.000 1.107 239 S HN 1.330 nan 8.310 nan 0.000 0.471 240 Q N 0.259 119.919 119.800 -0.233 0.000 2.305 240 Q HA 0.693 5.033 4.340 -0.000 0.000 0.271 240 Q C -1.875 174.074 176.000 -0.086 0.000 1.046 240 Q CA -0.683 55.083 55.803 -0.061 0.000 0.798 240 Q CB 2.007 30.767 28.738 0.037 0.000 1.286 240 Q HN 0.784 nan 8.270 nan 0.000 0.435 241 I N 2.988 123.520 120.570 -0.063 0.000 2.389 241 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 241 I C -1.437 174.656 176.117 -0.040 0.000 0.999 241 I CA -0.597 60.636 61.300 -0.113 0.000 1.129 241 I CB 0.873 38.736 38.000 -0.227 0.000 1.288 241 I HN 0.715 nan 8.210 nan 0.000 0.444 242 C N 6.199 125.481 119.300 -0.030 0.000 2.437 242 C HA 0.291 4.751 4.460 -0.000 0.000 0.307 242 C C -0.010 175.042 174.990 0.104 0.000 1.093 242 C CA -0.561 58.500 59.018 0.071 0.000 1.463 242 C CB -0.532 27.253 27.740 0.076 0.000 1.926 242 C HN 0.706 nan 8.230 nan 0.000 0.420 243 H N 2.551 121.673 119.070 0.088 0.000 3.008 243 H HA 0.297 4.853 4.556 -0.000 0.000 0.268 243 H C 0.696 176.211 175.328 0.312 0.000 1.323 243 H CA -0.410 55.749 56.048 0.185 0.000 1.401 243 H CB 0.134 30.044 29.762 0.247 0.000 1.556 243 H HN 0.566 nan 8.280 nan 0.000 0.502 244 R N 3.583 124.313 120.500 0.382 0.000 2.288 244 R HA 0.047 4.387 4.340 -0.000 0.000 0.330 244 R C -0.832 175.656 176.300 0.314 0.000 1.069 244 R CA 0.015 56.280 56.100 0.275 0.000 0.941 244 R CB 0.257 30.648 30.300 0.152 0.000 0.998 244 R HN 0.540 nan 8.270 nan 0.000 0.452 245 E N 3.822 124.152 120.200 0.217 0.000 2.402 245 E HA 0.108 4.458 4.350 -0.000 0.000 0.244 245 E C -0.761 175.835 176.600 -0.006 0.000 0.945 245 E CA -0.371 56.094 56.400 0.109 0.000 0.774 245 E CB 1.172 30.908 29.700 0.059 0.000 1.296 245 E HN 0.602 nan 8.360 nan 0.000 0.414 246 D N 1.637 122.042 120.400 0.008 0.000 2.348 246 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 246 D C 1.626 177.893 176.300 -0.055 0.000 0.970 246 D CA 0.675 54.656 54.000 -0.033 0.000 0.889 246 D CB 0.226 41.009 40.800 -0.029 0.000 0.912 246 D HN 0.615 nan 8.370 nan 0.000 0.524 247 G N -0.037 108.739 108.800 -0.041 0.000 2.534 247 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 247 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 247 G C 0.652 175.509 174.900 -0.071 0.000 1.128 247 G CA 0.035 45.109 45.100 -0.044 0.000 0.784 247 G HN 0.215 nan 8.290 nan 0.000 0.542 248 L N 1.041 122.195 121.223 -0.115 0.000 2.326 248 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 248 L C -1.082 175.730 176.870 -0.097 0.000 1.092 248 L CA -1.829 52.923 54.840 -0.147 0.000 0.810 248 L CB 1.810 43.686 42.059 -0.305 0.000 1.153 248 L HN -0.084 nan 8.230 nan 0.000 0.439 249 P HA 0.064 nan 4.420 nan 0.000 0.231 249 P C -0.129 177.181 177.300 0.017 0.000 1.168 249 P CA 0.806 63.894 63.100 -0.020 0.000 0.779 249 P CB 0.611 32.307 31.700 -0.007 0.000 0.844 250 L N -0.611 120.625 121.223 0.021 0.000 2.431 250 L HA 0.635 4.974 4.340 -0.000 0.000 0.266 250 L C -0.182 176.746 176.870 0.095 0.000 0.978 250 L CA -1.428 53.455 54.840 0.071 0.000 0.822 250 L CB 2.249 44.360 42.059 0.088 0.000 1.310 250 L HN -0.265 nan 8.230 nan 0.000 0.409 251 A N 1.064 123.949 122.820 0.109 0.000 2.409 251 A HA 0.494 4.813 4.320 -0.000 0.000 0.262 251 A C -0.879 176.792 177.584 0.144 0.000 1.113 251 A CA -0.066 52.045 52.037 0.124 0.000 0.790 251 A CB -0.222 18.857 19.000 0.131 0.000 1.046 251 A HN 0.692 nan 8.150 nan 0.000 0.496 252 H N 0.451 119.533 119.070 0.019 0.000 2.467 252 H HA 0.571 5.127 4.556 -0.000 0.000 0.326 252 H C -0.557 174.740 175.328 -0.053 0.000 1.094 252 H CA -0.229 55.835 56.048 0.026 0.000 1.253 252 H CB 1.532 31.407 29.762 0.188 0.000 1.439 252 H HN 0.341 nan 8.280 nan 0.000 0.479 253 V N 2.118 121.872 119.914 -0.267 0.000 2.577 253 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 253 V C -0.437 175.438 176.094 -0.366 0.000 1.042 253 V CA -0.894 61.167 62.300 -0.398 0.000 0.872 253 V CB 1.718 33.051 31.823 -0.817 0.000 0.998 253 V HN 0.938 nan 8.190 nan 0.000 0.423 254 A N 5.202 127.959 122.820 -0.105 0.000 2.355 254 A HA 0.957 5.277 4.320 -0.000 0.000 0.317 254 A C -1.082 176.552 177.584 0.084 0.000 1.094 254 A CA -0.564 51.468 52.037 -0.009 0.000 0.764 254 A CB 1.378 20.219 19.000 -0.266 0.000 1.230 254 A HN 1.011 nan 8.150 nan 0.000 0.448 255 I N 1.442 122.148 120.570 0.228 0.000 2.533 255 I HA 0.793 4.963 4.170 -0.000 0.000 0.290 255 I C -0.475 175.862 176.117 0.366 0.000 1.056 255 I CA -0.371 61.105 61.300 0.294 0.000 1.057 255 I CB 1.849 40.053 38.000 0.340 0.000 1.240 255 I HN 0.922 nan 8.210 nan 0.000 0.423 256 A N 6.748 129.752 122.820 0.307 0.000 2.520 256 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 256 A C -1.057 176.626 177.584 0.165 0.000 1.051 256 A CA -0.501 51.677 52.037 0.234 0.000 0.690 256 A CB 1.466 20.702 19.000 0.394 0.000 1.281 256 A HN 0.928 nan 8.150 nan 0.000 0.402 257 V N -0.356 119.498 119.914 -0.100 0.000 3.036 257 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 257 V C 0.460 176.225 176.094 -0.548 0.000 1.070 257 V CA -0.701 61.426 62.300 -0.287 0.000 1.056 257 V CB 1.163 32.728 31.823 -0.430 0.000 1.084 257 V HN 0.942 nan 8.190 nan 0.000 0.471 258 E N 1.474 120.994 120.200 -1.135 0.000 2.328 258 E HA 0.346 4.696 4.350 -0.000 0.000 0.265 258 E C 0.449 176.785 176.600 -0.440 0.000 1.057 258 E CA 0.213 55.999 56.400 -1.023 0.000 0.916 258 E CB 0.467 29.418 29.700 -1.248 0.000 0.993 258 E HN 1.066 nan 8.360 nan 0.000 0.446 259 G N 5.038 113.647 108.800 -0.319 0.000 2.562 259 G HA2 0.334 4.294 3.960 -0.000 0.000 0.275 259 G HA3 0.334 4.294 3.960 -0.000 0.000 0.275 259 G C -2.416 172.342 174.900 -0.236 0.000 1.196 259 G CA -1.012 43.853 45.100 -0.392 0.000 0.908 259 G HN 0.454 nan 8.290 nan 0.000 0.524 260 P HA 0.288 nan 4.420 nan 0.000 0.281 260 P C 0.638 177.906 177.300 -0.054 0.000 1.264 260 P CA -0.163 62.896 63.100 -0.068 0.000 0.824 260 P CB 1.125 32.773 31.700 -0.088 0.000 1.092 261 G N -0.297 108.545 108.800 0.070 0.000 2.647 261 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.271 261 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.271 261 G C 0.286 175.232 174.900 0.077 0.000 1.300 261 G CA -0.541 44.594 45.100 0.057 0.000 0.997 261 G HN 0.487 nan 8.290 nan 0.000 0.533 262 W N -0.084 121.277 121.300 0.102 0.000 2.290 262 W HA -0.189 4.471 4.660 -0.000 0.000 0.311 262 W C 2.882 179.566 176.519 0.274 0.000 1.238 262 W CA 1.701 59.120 57.345 0.123 0.000 1.255 262 W CB -0.280 29.168 29.460 -0.021 0.000 1.145 262 W HN 0.528 nan 8.180 nan 0.000 0.506 263 A N -1.396 121.696 122.820 0.454 0.000 1.969 263 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 263 A C 0.989 178.763 177.584 0.317 0.000 1.169 263 A CA 0.925 53.186 52.037 0.374 0.000 0.635 263 A CB -0.867 18.273 19.000 0.233 0.000 0.810 263 A HN 0.224 nan 8.150 nan 0.000 0.445 264 H N 0.250 119.445 119.070 0.209 0.000 2.848 264 H HA 0.174 4.730 4.556 -0.000 0.000 0.317 264 H C -1.716 173.697 175.328 0.143 0.000 1.046 264 H CA -1.802 54.333 56.048 0.146 0.000 1.470 264 H CB 1.166 30.991 29.762 0.105 0.000 1.483 264 H HN 0.040 nan 8.280 nan 0.000 0.548 265 P HA -0.141 nan 4.420 nan 0.000 0.218 265 P C 0.912 178.363 177.300 0.251 0.000 1.146 265 P CA 1.033 64.299 63.100 0.277 0.000 0.813 265 P CB 0.418 32.241 31.700 0.205 0.000 0.778 266 D N -1.342 119.228 120.400 0.283 0.000 2.265 266 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 266 D C 1.691 177.960 176.300 -0.051 0.000 0.977 266 D CA 0.688 54.708 54.000 0.034 0.000 0.871 266 D CB -0.734 39.943 40.800 -0.204 0.000 0.925 266 D HN 0.171 nan 8.370 nan 0.000 0.485 267 N N 0.108 118.796 118.700 -0.020 0.000 2.149 267 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 267 N C 1.915 177.413 175.510 -0.020 0.000 1.019 267 N CA 0.647 53.666 53.050 -0.052 0.000 0.857 267 N CB -0.113 38.386 38.487 0.020 0.000 0.997 267 N HN 0.143 nan 8.380 nan 0.000 0.426 268 V N 1.568 121.512 119.914 0.051 0.000 2.307 268 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 268 V C 2.502 178.614 176.094 0.030 0.000 1.045 268 V CA 1.814 64.145 62.300 0.053 0.000 1.024 268 V CB -0.946 30.957 31.823 0.133 0.000 0.651 268 V HN 0.276 nan 8.190 nan 0.000 0.449 269 A N -0.302 122.540 122.820 0.037 0.000 1.930 269 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 269 A C 2.228 179.823 177.584 0.018 0.000 1.175 269 A CA 1.605 53.661 52.037 0.033 0.000 0.627 269 A CB -0.531 18.496 19.000 0.046 0.000 0.815 269 A HN 0.497 nan 8.150 nan 0.000 0.443 270 L N -0.819 120.392 121.223 -0.020 0.000 2.083 270 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 270 L C 2.880 179.746 176.870 -0.007 0.000 1.083 270 L CA 1.125 55.942 54.840 -0.039 0.000 0.752 270 L CB -0.447 41.503 42.059 -0.181 0.000 0.899 270 L HN 0.405 nan 8.230 nan 0.000 0.433 271 Q N -0.472 119.313 119.800 -0.024 0.000 2.119 271 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 271 Q C 2.426 178.429 176.000 0.005 0.000 0.972 271 Q CA 1.200 56.994 55.803 -0.016 0.000 0.847 271 Q CB -0.323 28.386 28.738 -0.049 0.000 0.903 271 Q HN 0.379 nan 8.270 nan 0.000 0.433 272 V N 1.311 121.231 119.914 0.009 0.000 2.287 272 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 272 V C 2.407 178.516 176.094 0.025 0.000 1.053 272 V CA 2.008 64.317 62.300 0.016 0.000 1.027 272 V CB -1.112 30.723 31.823 0.021 0.000 0.646 272 V HN 0.335 nan 8.190 nan 0.000 0.447 273 A N -0.209 122.635 122.820 0.041 0.000 1.930 273 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 273 A C 2.072 179.699 177.584 0.071 0.000 1.175 273 A CA 2.126 54.198 52.037 0.058 0.000 0.627 273 A CB -0.833 18.225 19.000 0.096 0.000 0.815 273 A HN 0.686 nan 8.150 nan 0.000 0.443 274 N N -0.136 118.616 118.700 0.086 0.000 2.188 274 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 274 N C 1.958 177.506 175.510 0.063 0.000 1.018 274 N CA 0.847 53.957 53.050 0.100 0.000 0.858 274 N CB -0.191 38.356 38.487 0.100 0.000 0.989 274 N HN 0.504 nan 8.380 nan 0.000 0.426 275 A N 1.436 124.275 122.820 0.031 0.000 1.902 275 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 275 A C 2.078 179.653 177.584 -0.016 0.000 1.181 275 A CA 0.939 52.974 52.037 -0.004 0.000 0.623 275 A CB -0.620 18.377 19.000 -0.005 0.000 0.818 275 A HN 0.192 nan 8.150 nan 0.000 0.443 276 I N -0.527 120.043 120.570 -0.000 0.000 2.194 276 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 276 I C 2.248 178.363 176.117 -0.005 0.000 1.093 276 I CA 1.635 62.931 61.300 -0.006 0.000 1.355 276 I CB -0.389 37.606 38.000 -0.008 0.000 1.046 276 I HN 0.288 nan 8.210 nan 0.000 0.413 277 I N -0.093 120.481 120.570 0.007 0.000 2.406 277 I HA -0.001 4.169 4.170 -0.000 0.000 0.249 277 I C 1.568 177.770 176.117 0.142 0.000 1.122 277 I CA 0.811 62.120 61.300 0.014 0.000 1.431 277 I CB -0.687 37.284 38.000 -0.049 0.000 1.087 277 I HN 0.460 nan 8.210 nan 0.000 0.424 278 G N 0.658 109.509 108.800 0.085 0.000 2.601 278 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 278 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 278 G C -0.417 174.527 174.900 0.073 0.000 1.294 278 G CA 0.317 45.381 45.100 -0.059 0.000 0.912 278 G HN 0.643 nan 8.290 nan 0.000 0.574 279 H N -2.133 116.992 119.070 0.091 0.000 2.855 279 H HA 0.848 5.404 4.556 -0.000 0.000 0.363 279 H C -0.743 174.248 175.328 -0.563 0.000 1.185 279 H CA -0.970 54.931 56.048 -0.245 0.000 1.174 279 H CB 1.581 31.339 29.762 -0.006 0.000 1.857 279 H HN 1.336 nan 8.280 nan 0.000 0.565 280 Y N 0.420 120.084 120.300 -1.060 0.000 2.521 280 Y HA 0.411 4.961 4.550 -0.000 0.000 0.332 280 Y C -2.024 173.224 175.900 -1.086 0.000 1.121 280 Y CA -0.816 56.544 58.100 -1.234 0.000 1.037 280 Y CB 1.970 39.796 38.460 -1.056 0.000 1.330 280 Y HN 1.152 nan 8.280 nan 0.000 0.452 281 D N 0.842 119.958 120.400 -2.141 0.000 2.636 281 D HA 0.267 4.907 4.640 -0.000 0.000 0.275 281 D C 0.550 175.955 176.300 -1.492 0.000 1.130 281 D CA -0.224 52.924 54.000 -1.421 0.000 1.031 281 D CB 0.874 41.311 40.800 -0.605 0.000 1.451 281 D HN 0.645 nan 8.370 nan 0.000 0.505 282 C N -1.351 117.546 119.300 -0.672 0.000 2.449 282 C HA 0.098 4.558 4.460 -0.000 0.000 0.283 282 C C 1.887 176.765 174.990 -0.187 0.000 1.453 282 C CA 0.961 59.783 59.018 -0.328 0.000 1.779 282 C CB -1.913 25.760 27.740 -0.111 0.000 1.779 282 C HN 0.692 nan 8.230 nan 0.000 0.546 283 T N -4.888 109.566 114.554 -0.167 0.000 3.086 283 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 283 T C 0.135 174.895 174.700 0.100 0.000 1.074 283 T CA -0.101 61.991 62.100 -0.013 0.000 0.988 283 T CB -0.556 68.314 68.868 0.004 0.000 0.988 283 T HN 0.436 nan 8.240 nan 0.000 0.530 284 Y N 2.862 123.039 120.300 -0.206 0.000 2.620 284 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 284 Y C 1.458 177.345 175.900 -0.022 0.000 1.186 284 Y CA -0.960 57.073 58.100 -0.112 0.000 1.467 284 Y CB -0.163 38.224 38.460 -0.122 0.000 1.262 284 Y HN 0.281 nan 8.280 nan 0.000 0.550 285 G N 1.429 110.293 108.800 0.108 0.000 2.527 285 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 285 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 285 G C 0.358 175.325 174.900 0.111 0.000 1.231 285 G CA -0.158 44.989 45.100 0.079 0.000 0.838 285 G HN 1.132 nan 8.290 nan 0.000 0.570 286 G N -0.041 108.813 108.800 0.090 0.000 2.329 286 G HA2 0.144 4.104 3.960 -0.000 0.000 0.204 286 G HA3 0.144 4.104 3.960 -0.000 0.000 0.204 286 G C 1.090 176.052 174.900 0.103 0.000 0.435 286 G CA 0.523 45.672 45.100 0.082 0.000 0.977 286 G HN 1.386 nan 8.290 nan 0.000 0.366 287 G N 2.226 111.068 108.800 0.071 0.000 2.439 287 G HA2 0.329 4.289 3.960 -0.000 0.000 0.212 287 G HA3 0.329 4.289 3.960 -0.000 0.000 0.212 287 G C 2.090 176.975 174.900 -0.025 0.000 1.199 287 G CA 1.728 46.886 45.100 0.097 0.000 0.807 287 G HN 1.758 nan 8.290 nan 0.000 0.537 288 A N 0.751 123.484 122.820 -0.145 0.000 1.971 288 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 288 A C 2.010 179.526 177.584 -0.114 0.000 1.182 288 A CA 2.122 54.036 52.037 -0.205 0.000 0.649 288 A CB -0.878 17.916 19.000 -0.343 0.000 0.818 288 A HN 0.642 nan 8.150 nan 0.000 0.458 289 H N -1.445 117.639 119.070 0.025 0.000 2.539 289 H HA 0.370 4.926 4.556 -0.000 0.000 0.269 289 H C 0.020 175.365 175.328 0.028 0.000 0.980 289 H CA -0.684 55.377 56.048 0.021 0.000 1.152 289 H CB -0.045 29.730 29.762 0.021 0.000 1.407 289 H HN 0.348 nan 8.280 nan 0.000 0.564 290 L N 0.840 122.139 121.223 0.127 0.000 2.506 290 L HA -0.074 4.265 4.340 -0.000 0.000 0.281 290 L C 1.262 178.176 176.870 0.073 0.000 1.228 290 L CA -0.135 54.770 54.840 0.109 0.000 0.850 290 L CB 0.850 42.988 42.059 0.132 0.000 1.110 290 L HN 0.246 nan 8.230 nan 0.000 0.496 291 S N 0.282 116.019 115.700 0.060 0.000 2.357 291 S HA -0.127 4.343 4.470 -0.000 0.000 0.221 291 S C 1.001 175.613 174.600 0.020 0.000 1.031 291 S CA 0.740 58.960 58.200 0.034 0.000 0.982 291 S CB -0.107 63.106 63.200 0.022 0.000 0.853 291 S HN 0.735 nan 8.310 nan 0.000 0.458 292 S N 3.112 118.830 115.700 0.030 0.000 2.629 292 S HA 0.067 4.537 4.470 -0.000 0.000 0.302 292 S C -1.698 172.897 174.600 -0.009 0.000 1.244 292 S CA -1.300 56.911 58.200 0.019 0.000 1.098 292 S CB 0.555 63.800 63.200 0.075 0.000 0.858 292 S HN -0.002 nan 8.310 nan 0.000 0.502 293 P HA -0.123 nan 4.420 nan 0.000 0.216 293 P C 1.585 178.807 177.300 -0.130 0.000 1.153 293 P CA 0.517 63.568 63.100 -0.082 0.000 0.858 293 P CB 0.036 31.678 31.700 -0.098 0.000 0.789 294 L N -0.015 121.099 121.223 -0.180 0.000 1.994 294 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 294 L C 2.278 179.055 176.870 -0.155 0.000 1.071 294 L CA 2.331 56.993 54.840 -0.296 0.000 0.745 294 L CB -1.635 40.092 42.059 -0.553 0.000 0.892 294 L HN -0.097 nan 8.230 nan 0.000 0.431 295 A N -1.584 121.294 122.820 0.097 0.000 1.940 295 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 295 A C 2.536 180.014 177.584 -0.176 0.000 1.176 295 A CA 2.038 54.138 52.037 0.105 0.000 0.631 295 A CB -1.114 18.009 19.000 0.206 0.000 0.814 295 A HN 0.594 nan 8.150 nan 0.000 0.446 296 S N -0.588 115.055 115.700 -0.096 0.000 2.357 296 S HA -0.071 4.399 4.470 -0.000 0.000 0.221 296 S C 1.893 176.405 174.600 -0.148 0.000 1.031 296 S CA 1.318 59.457 58.200 -0.102 0.000 0.982 296 S CB -0.440 62.733 63.200 -0.045 0.000 0.853 296 S HN 0.473 nan 8.310 nan 0.000 0.458 297 I N 1.546 122.025 120.570 -0.152 0.000 2.353 297 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 297 I C 2.765 178.768 176.117 -0.189 0.000 1.119 297 I CA 0.967 62.177 61.300 -0.150 0.000 1.417 297 I CB -0.404 37.510 38.000 -0.145 0.000 1.078 297 I HN 0.393 nan 8.210 nan 0.000 0.421 298 A N 0.666 123.332 122.820 -0.256 0.000 1.898 298 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 298 A C 2.533 179.910 177.584 -0.345 0.000 1.181 298 A CA 1.746 53.607 52.037 -0.295 0.000 0.620 298 A CB -0.831 18.001 19.000 -0.281 0.000 0.819 298 A HN 0.403 nan 8.150 nan 0.000 0.442 299 A N -0.167 122.349 122.820 -0.505 0.000 1.877 299 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 299 A C 2.444 179.956 177.584 -0.121 0.000 1.186 299 A CA 2.645 54.498 52.037 -0.306 0.000 0.620 299 A CB -1.422 17.431 19.000 -0.245 0.000 0.822 299 A HN 0.669 nan 8.150 nan 0.000 0.443 300 T N -1.759 112.718 114.554 -0.128 0.000 2.812 300 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 300 T C 1.365 176.023 174.700 -0.071 0.000 1.042 300 T CA 1.284 63.333 62.100 -0.086 0.000 1.140 300 T CB -0.372 68.445 68.868 -0.084 0.000 0.870 300 T HN 0.410 nan 8.240 nan 0.000 0.445 301 N N 1.090 119.739 118.700 -0.085 0.000 2.268 301 N HA 0.144 4.884 4.740 -0.000 0.000 0.204 301 N C -0.450 175.019 175.510 -0.067 0.000 1.124 301 N CA 0.005 53.011 53.050 -0.073 0.000 0.838 301 N CB 0.121 38.560 38.487 -0.080 0.000 0.994 301 N HN 0.396 nan 8.380 nan 0.000 0.489 302 K N 0.484 120.849 120.400 -0.058 0.000 3.278 302 K HA -0.155 4.165 4.320 -0.000 0.000 0.270 302 K C 0.857 177.431 176.600 -0.044 0.000 0.955 302 K CA 0.143 56.412 56.287 -0.031 0.000 0.723 302 K CB -1.559 30.934 32.500 -0.013 0.000 1.382 302 K HN 0.281 nan 8.250 nan 0.000 0.461 303 L N -1.390 119.786 121.223 -0.077 0.000 2.341 303 L HA 0.036 4.375 4.340 -0.000 0.000 0.214 303 L C 1.269 178.088 176.870 -0.085 0.000 1.115 303 L CA 0.790 55.566 54.840 -0.108 0.000 0.820 303 L CB -0.122 41.834 42.059 -0.171 0.000 0.944 303 L HN 0.708 nan 8.230 nan 0.000 0.452 304 C N -4.588 114.706 119.300 -0.010 0.000 3.332 304 C HA 0.436 4.896 4.460 -0.000 0.000 0.329 304 C C 0.944 176.011 174.990 0.128 0.000 1.434 304 C CA -0.716 58.339 59.018 0.062 0.000 1.314 304 C CB 2.059 29.851 27.740 0.087 0.000 1.664 304 C HN 0.059 nan 8.230 nan 0.000 0.457 305 Q N 1.184 121.046 119.800 0.102 0.000 2.226 305 Q HA 0.337 4.677 4.340 -0.000 0.000 0.199 305 Q C 0.851 176.851 176.000 0.001 0.000 0.945 305 Q CA 1.722 57.557 55.803 0.053 0.000 0.861 305 Q CB 0.369 29.118 28.738 0.018 0.000 0.953 305 Q HN 1.129 nan 8.270 nan 0.000 0.490 306 S N -1.076 114.650 115.700 0.044 0.000 2.550 306 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 306 S C -0.948 173.759 174.600 0.178 0.000 1.145 306 S CA -0.984 57.208 58.200 -0.014 0.000 0.852 306 S CB 1.067 64.225 63.200 -0.069 0.000 1.119 306 S HN 0.226 nan 8.310 nan 0.000 0.465 307 F N -0.398 119.620 119.950 0.112 0.000 2.613 307 F HA 0.884 5.411 4.527 -0.000 0.000 0.314 307 F C -1.209 174.726 175.800 0.224 0.000 1.075 307 F CA -0.997 57.096 58.000 0.156 0.000 0.945 307 F CB 1.544 40.622 39.000 0.130 0.000 1.310 307 F HN 0.839 nan 8.300 nan 0.000 0.467 308 Q N 0.543 120.671 119.800 0.547 0.000 2.315 308 Q HA 0.581 4.921 4.340 -0.000 0.000 0.273 308 Q C -1.364 174.972 176.000 0.560 0.000 1.053 308 Q CA -1.069 55.035 55.803 0.502 0.000 0.817 308 Q CB 2.125 31.138 28.738 0.460 0.000 1.326 308 Q HN 0.822 nan 8.270 nan 0.000 0.423 309 T N -0.025 114.795 114.554 0.443 0.000 2.904 309 T HA 0.710 5.060 4.350 -0.000 0.000 0.290 309 T C -0.205 174.672 174.700 0.295 0.000 1.018 309 T CA -0.438 61.820 62.100 0.263 0.000 1.075 309 T CB 0.263 69.261 68.868 0.216 0.000 0.986 309 T HN 0.543 nan 8.240 nan 0.000 0.523 310 F N -1.083 119.038 119.950 0.285 0.000 2.662 310 F HA 0.779 5.306 4.527 -0.000 0.000 0.312 310 F C -1.012 174.853 175.800 0.108 0.000 1.113 310 F CA -1.703 56.408 58.000 0.185 0.000 0.951 310 F CB 1.615 40.746 39.000 0.218 0.000 1.344 310 F HN 0.553 nan 8.300 nan 0.000 0.462 311 N N 1.719 120.604 118.700 0.308 0.000 2.707 311 N HA 0.417 5.157 4.740 -0.000 0.000 0.249 311 N C -1.890 173.612 175.510 -0.014 0.000 1.299 311 N CA -0.230 52.888 53.050 0.113 0.000 0.769 311 N CB 0.481 38.938 38.487 -0.051 0.000 1.236 311 N HN 0.714 nan 8.380 nan 0.000 0.524 312 I N 1.775 122.369 120.570 0.039 0.000 2.452 312 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 312 I C 0.057 175.871 176.117 -0.505 0.000 1.079 312 I CA -0.336 60.817 61.300 -0.245 0.000 1.387 312 I CB 0.468 38.362 38.000 -0.177 0.000 1.404 312 I HN 0.363 nan 8.210 nan 0.000 0.522 313 C N 6.606 125.386 119.300 -0.867 0.000 2.319 313 C HA 0.578 5.038 4.460 -0.000 0.000 0.335 313 C C -0.122 174.102 174.990 -1.277 0.000 1.274 313 C CA -0.554 57.768 59.018 -1.159 0.000 1.806 313 C CB -0.287 26.365 27.740 -1.814 0.000 2.329 313 C HN 0.521 nan 8.230 nan 0.000 0.524 314 Y N 0.439 120.528 120.300 -0.353 0.000 2.686 314 Y HA 0.609 5.159 4.550 -0.000 0.000 0.330 314 Y C 0.612 176.586 175.900 0.123 0.000 1.082 314 Y CA -1.127 56.956 58.100 -0.028 0.000 1.158 314 Y CB 0.385 38.809 38.460 -0.061 0.000 1.333 314 Y HN 0.722 nan 8.280 nan 0.000 0.519 315 A N 1.230 124.321 122.820 0.452 0.000 2.526 315 A HA 0.171 4.490 4.320 -0.000 0.000 0.267 315 A C 0.300 177.998 177.584 0.191 0.000 1.095 315 A CA 0.716 52.944 52.037 0.319 0.000 0.775 315 A CB -1.043 18.078 19.000 0.200 0.000 1.036 315 A HN 0.883 nan 8.150 nan 0.000 0.510 316 D N -0.096 120.417 120.400 0.189 0.000 3.028 316 D HA -0.147 4.493 4.640 -0.000 0.000 0.207 316 D C 0.352 176.736 176.300 0.140 0.000 1.100 316 D CA 2.071 56.162 54.000 0.151 0.000 0.995 316 D CB -1.287 39.587 40.800 0.124 0.000 1.108 316 D HN 0.789 nan 8.370 nan 0.000 0.421 317 T N -1.819 112.816 114.554 0.136 0.000 2.762 317 T HA 0.666 5.016 4.350 -0.000 0.000 0.301 317 T C -0.592 174.185 174.700 0.129 0.000 1.299 317 T CA 0.245 62.441 62.100 0.160 0.000 1.005 317 T CB 2.207 71.227 68.868 0.253 0.000 1.377 317 T HN 0.307 nan 8.240 nan 0.000 0.504 318 G N 0.309 109.216 108.800 0.178 0.000 2.489 318 G HA2 0.558 4.518 3.960 -0.000 0.000 0.305 318 G HA3 0.558 4.518 3.960 -0.000 0.000 0.305 318 G C -2.208 172.838 174.900 0.243 0.000 1.311 318 G CA -0.744 44.459 45.100 0.173 0.000 0.813 318 G HN 0.797 nan 8.290 nan 0.000 0.480 319 L N 0.698 122.038 121.223 0.195 0.000 2.316 319 L HA 0.590 4.930 4.340 -0.000 0.000 0.280 319 L C -0.923 176.122 176.870 0.291 0.000 1.006 319 L CA -0.690 54.306 54.840 0.261 0.000 0.836 319 L CB 1.671 43.926 42.059 0.327 0.000 1.221 319 L HN 0.424 nan 8.230 nan 0.000 0.418 320 L N 3.760 125.013 121.223 0.050 0.000 2.319 320 L HA 0.966 5.306 4.340 -0.000 0.000 0.281 320 L C 0.036 176.793 176.870 -0.188 0.000 1.005 320 L CA 0.440 55.204 54.840 -0.127 0.000 0.828 320 L CB 1.227 43.024 42.059 -0.436 0.000 1.227 320 L HN 0.635 nan 8.230 nan 0.000 0.415 321 G N 3.021 111.580 108.800 -0.401 0.000 2.586 321 G HA2 0.658 4.618 3.960 -0.000 0.000 0.105 321 G HA3 0.658 4.618 3.960 -0.000 0.000 0.105 321 G C -1.740 172.837 174.900 -0.538 0.000 1.129 321 G CA 0.075 45.064 45.100 -0.186 0.000 1.127 321 G HN 1.017 nan 8.290 nan 0.000 0.532 322 A N -0.974 121.708 122.820 -0.230 0.000 2.566 322 A HA 0.858 5.178 4.320 -0.000 0.000 0.292 322 A C -1.213 176.593 177.584 0.369 0.000 1.112 322 A CA 0.128 52.164 52.037 -0.001 0.000 0.707 322 A CB 1.637 20.725 19.000 0.146 0.000 1.302 322 A HN 1.971 nan 8.150 nan 0.000 0.409 323 H N -0.399 118.947 119.070 0.460 0.000 2.768 323 H HA 0.802 5.358 4.556 -0.000 0.000 0.371 323 H C -1.162 174.369 175.328 0.339 0.000 1.151 323 H CA -0.832 55.407 56.048 0.318 0.000 1.165 323 H CB 1.362 31.381 29.762 0.429 0.000 1.722 323 H HN 1.001 nan 8.280 nan 0.000 0.543 324 F N 1.443 121.107 119.950 -0.477 0.000 2.643 324 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 324 F C -2.056 173.395 175.800 -0.582 0.000 1.096 324 F CA -1.261 56.474 58.000 -0.443 0.000 0.953 324 F CB 0.960 39.897 39.000 -0.106 0.000 1.345 324 F HN 0.350 nan 8.300 nan 0.000 0.468 325 V N 1.766 121.610 119.914 -0.117 0.000 2.482 325 V HA 0.645 4.765 4.120 -0.000 0.000 0.295 325 V C -0.510 175.615 176.094 0.052 0.000 1.026 325 V CA -0.587 61.577 62.300 -0.226 0.000 0.856 325 V CB 1.082 32.695 31.823 -0.350 0.000 1.001 325 V HN 1.302 nan 8.190 nan 0.000 0.424 326 C N 1.212 120.576 119.300 0.107 0.000 3.288 326 C HA 0.765 5.224 4.460 -0.000 0.000 0.318 326 C C -0.336 174.713 174.990 0.100 0.000 1.356 326 C CA -1.055 58.031 59.018 0.113 0.000 1.359 326 C CB 1.210 29.029 27.740 0.132 0.000 1.688 326 C HN 0.911 nan 8.230 nan 0.000 0.467 327 D N -0.381 120.063 120.400 0.074 0.000 2.423 327 D HA 0.155 4.794 4.640 -0.000 0.000 0.238 327 D C 1.501 177.857 176.300 0.093 0.000 1.142 327 D CA 0.823 54.875 54.000 0.086 0.000 0.884 327 D CB 0.638 41.461 40.800 0.038 0.000 1.199 327 D HN 0.879 nan 8.370 nan 0.000 0.438 328 H N 2.129 121.219 119.070 0.033 0.000 2.394 328 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 328 H C 1.022 176.367 175.328 0.028 0.000 1.113 328 H CA 1.454 57.522 56.048 0.034 0.000 1.277 328 H CB -0.052 29.725 29.762 0.025 0.000 1.370 328 H HN 0.337 nan 8.280 nan 0.000 0.506 329 M N 0.619 119.916 119.600 -0.505 0.000 2.568 329 M HA 0.168 4.648 4.480 -0.000 0.000 0.226 329 M C 0.710 176.912 176.300 -0.163 0.000 1.148 329 M CA 0.332 55.417 55.300 -0.359 0.000 1.007 329 M CB 0.049 32.392 32.600 -0.429 0.000 1.651 329 M HN 0.342 nan 8.290 nan 0.000 0.488 330 S N -0.713 114.930 115.700 -0.095 0.000 2.632 330 S HA 0.301 4.771 4.470 -0.000 0.000 0.237 330 S C 1.627 176.193 174.600 -0.056 0.000 1.037 330 S CA -0.283 57.872 58.200 -0.076 0.000 1.009 330 S CB 0.605 63.763 63.200 -0.071 0.000 0.974 330 S HN 0.363 nan 8.310 nan 0.000 0.544 331 I N 1.863 122.445 120.570 0.020 0.000 2.226 331 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 331 I C 2.267 178.404 176.117 0.035 0.000 1.100 331 I CA 1.432 62.798 61.300 0.109 0.000 1.374 331 I CB -0.294 37.821 38.000 0.190 0.000 1.057 331 I HN 0.200 nan 8.210 nan 0.000 0.413 332 D N 1.115 121.518 120.400 0.005 0.000 2.092 332 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 332 D C 1.800 178.080 176.300 -0.033 0.000 0.994 332 D CA 1.543 55.537 54.000 -0.011 0.000 0.828 332 D CB 0.050 40.829 40.800 -0.034 0.000 0.963 332 D HN 0.202 nan 8.370 nan 0.000 0.450 333 D N -0.472 119.885 120.400 -0.072 0.000 2.123 333 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 333 D C 2.025 178.243 176.300 -0.137 0.000 0.992 333 D CA 0.659 54.619 54.000 -0.067 0.000 0.833 333 D CB -0.180 40.564 40.800 -0.093 0.000 0.954 333 D HN 0.251 nan 8.370 nan 0.000 0.455 334 M N -0.021 119.403 119.600 -0.293 0.000 2.086 334 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 334 M C 2.210 178.157 176.300 -0.587 0.000 1.067 334 M CA 1.054 55.986 55.300 -0.613 0.000 1.116 334 M CB -0.768 31.159 32.600 -1.122 0.000 1.348 334 M HN 0.048 nan 8.290 nan 0.000 0.407 335 M N -0.720 118.686 119.600 -0.324 0.000 2.132 335 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 335 M C 1.913 178.120 176.300 -0.155 0.000 1.065 335 M CA 1.482 56.689 55.300 -0.155 0.000 1.122 335 M CB -0.689 31.939 32.600 0.046 0.000 1.365 335 M HN 0.165 nan 8.290 nan 0.000 0.411 336 F N -0.066 119.756 119.950 -0.214 0.000 2.065 336 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 336 F C 1.895 177.558 175.800 -0.229 0.000 1.112 336 F CA 2.191 60.082 58.000 -0.182 0.000 1.212 336 F CB -0.867 38.046 39.000 -0.146 0.000 0.975 336 F HN 0.006 nan 8.300 nan 0.000 0.476 337 V N 0.341 120.015 119.914 -0.399 0.000 2.427 337 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 337 V C 2.323 178.047 176.094 -0.617 0.000 1.051 337 V CA 1.506 63.491 62.300 -0.525 0.000 1.048 337 V CB -0.920 30.687 31.823 -0.361 0.000 0.666 337 V HN 0.465 nan 8.190 nan 0.000 0.456 338 L N 0.312 121.127 121.223 -0.680 0.000 1.989 338 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 338 L C 2.463 178.700 176.870 -1.056 0.000 1.071 338 L CA 2.053 56.348 54.840 -0.909 0.000 0.749 338 L CB -0.770 40.747 42.059 -0.903 0.000 0.890 338 L HN 0.320 nan 8.230 nan 0.000 0.431 339 Q N -0.712 118.631 119.800 -0.762 0.000 2.119 339 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 339 Q C 2.102 177.849 176.000 -0.421 0.000 0.972 339 Q CA 1.235 56.746 55.803 -0.487 0.000 0.847 339 Q CB -0.529 28.073 28.738 -0.228 0.000 0.903 339 Q HN 0.730 nan 8.270 nan 0.000 0.433 340 G N 0.732 109.246 108.800 -0.478 0.000 2.440 340 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 340 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 340 G C 1.399 176.095 174.900 -0.341 0.000 1.154 340 G CA 0.531 45.432 45.100 -0.331 0.000 0.767 340 G HN 0.174 nan 8.290 nan 0.000 0.552 341 Q N -0.238 119.303 119.800 -0.431 0.000 2.050 341 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 341 Q C 2.418 178.215 176.000 -0.339 0.000 0.980 341 Q CA 0.963 56.538 55.803 -0.381 0.000 0.840 341 Q CB -0.458 28.015 28.738 -0.442 0.000 0.898 341 Q HN 0.680 nan 8.270 nan 0.000 0.424 342 W N 0.235 121.204 121.300 -0.552 0.000 2.335 342 W HA -0.124 4.536 4.660 -0.000 0.000 0.311 342 W C 2.059 178.204 176.519 -0.623 0.000 1.213 342 W CA 0.800 57.704 57.345 -0.735 0.000 1.274 342 W CB -0.784 28.121 29.460 -0.925 0.000 1.148 342 W HN 0.204 nan 8.180 nan 0.000 0.498 343 M N -0.453 118.863 119.600 -0.473 0.000 2.099 343 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 343 M C 2.108 177.824 176.300 -0.974 0.000 1.067 343 M CA 1.339 56.096 55.300 -0.905 0.000 1.124 343 M CB -1.653 29.868 32.600 -1.798 0.000 1.353 343 M HN 0.034 nan 8.290 nan 0.000 0.410 344 R N 0.334 120.389 120.500 -0.742 0.000 2.091 344 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 344 R C 2.200 178.357 176.300 -0.238 0.000 1.136 344 R CA 1.356 57.257 56.100 -0.332 0.000 0.959 344 R CB -0.280 29.955 30.300 -0.110 0.000 0.856 344 R HN 0.341 nan 8.270 nan 0.000 0.437 345 L N -0.368 120.720 121.223 -0.225 0.000 2.093 345 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 345 L C 2.693 179.470 176.870 -0.155 0.000 1.085 345 L CA 0.923 55.677 54.840 -0.144 0.000 0.755 345 L CB -0.370 41.631 42.059 -0.097 0.000 0.904 345 L HN 0.393 nan 8.230 nan 0.000 0.435 346 C N -0.351 118.818 119.300 -0.217 0.000 2.413 346 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 346 C C 2.958 177.701 174.990 -0.411 0.000 1.248 346 C CA 1.730 60.591 59.018 -0.261 0.000 1.742 346 C CB -1.010 26.580 27.740 -0.249 0.000 2.017 346 C HN 0.685 nan 8.230 nan 0.000 0.481 347 T N -2.349 111.916 114.554 -0.481 0.000 3.042 347 T HA 0.049 4.399 4.350 -0.000 0.000 0.245 347 T C 1.068 175.665 174.700 -0.173 0.000 1.029 347 T CA 1.191 62.955 62.100 -0.560 0.000 1.120 347 T CB -0.156 68.361 68.868 -0.584 0.000 0.917 347 T HN 0.535 nan 8.240 nan 0.000 0.467 348 S N 0.201 115.842 115.700 -0.100 0.000 3.093 348 S HA 0.684 5.154 4.470 -0.000 0.000 0.251 348 S C 0.321 174.912 174.600 -0.014 0.000 0.905 348 S CA -0.418 57.778 58.200 -0.006 0.000 1.124 348 S CB -0.233 63.007 63.200 0.067 0.000 1.124 348 S HN 0.717 nan 8.310 nan 0.000 0.574 349 A N 2.222 125.018 122.820 -0.040 0.000 2.498 349 A HA 0.573 4.893 4.320 -0.000 0.000 0.239 349 A C 0.739 178.318 177.584 -0.009 0.000 1.068 349 A CA 0.330 52.350 52.037 -0.028 0.000 0.766 349 A CB -0.065 18.916 19.000 -0.033 0.000 1.003 349 A HN 0.761 nan 8.150 nan 0.000 0.497 350 T N -0.214 114.337 114.554 -0.005 0.000 2.930 350 T HA 0.504 4.854 4.350 -0.000 0.000 0.290 350 T C 0.602 175.303 174.700 0.002 0.000 1.052 350 T CA -0.510 61.591 62.100 0.001 0.000 1.017 350 T CB 1.462 70.332 68.868 0.003 0.000 1.137 350 T HN 0.493 nan 8.240 nan 0.000 0.511 351 E N 0.689 120.891 120.200 0.005 0.000 2.118 351 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 351 E C 2.244 178.845 176.600 0.003 0.000 0.992 351 E CA 1.416 57.819 56.400 0.005 0.000 0.804 351 E CB -0.389 29.315 29.700 0.007 0.000 0.741 351 E HN 0.627 nan 8.360 nan 0.000 0.458 352 S N -0.201 115.499 115.700 0.001 0.000 2.371 352 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 352 S C 1.702 176.299 174.600 -0.004 0.000 1.029 352 S CA 1.304 59.503 58.200 -0.002 0.000 0.978 352 S CB -0.239 62.960 63.200 -0.002 0.000 0.833 352 S HN 0.480 nan 8.310 nan 0.000 0.466 353 E N 0.352 120.550 120.200 -0.004 0.000 2.204 353 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 353 E C 1.831 178.428 176.600 -0.005 0.000 0.989 353 E CA 1.163 57.559 56.400 -0.007 0.000 0.824 353 E CB -0.308 29.386 29.700 -0.010 0.000 0.756 353 E HN 0.385 nan 8.360 nan 0.000 0.477 354 V N 1.369 121.282 119.914 -0.001 0.000 2.379 354 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 354 V C 2.381 178.477 176.094 0.003 0.000 1.044 354 V CA 1.375 63.677 62.300 0.003 0.000 1.036 354 V CB -0.503 31.324 31.823 0.007 0.000 0.664 354 V HN 0.218 nan 8.190 nan 0.000 0.453 355 L N 0.601 121.824 121.223 0.001 0.000 2.021 355 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 355 L C 2.602 179.465 176.870 -0.011 0.000 1.074 355 L CA 2.350 57.188 54.840 -0.004 0.000 0.760 355 L CB -0.682 41.374 42.059 -0.005 0.000 0.889 355 L HN 0.241 nan 8.230 nan 0.000 0.433 356 R N -0.923 119.571 120.500 -0.011 0.000 2.081 356 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 356 R C 2.183 178.474 176.300 -0.014 0.000 1.131 356 R CA 1.464 57.556 56.100 -0.014 0.000 0.960 356 R CB -0.810 29.484 30.300 -0.011 0.000 0.856 356 R HN 0.549 nan 8.270 nan 0.000 0.436 357 G N 1.010 109.804 108.800 -0.009 0.000 2.418 357 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 357 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 357 G C 1.233 176.131 174.900 -0.004 0.000 1.158 357 G CA 0.649 45.745 45.100 -0.006 0.000 0.771 357 G HN 0.294 nan 8.290 nan 0.000 0.545 358 K N 0.431 120.830 120.400 -0.001 0.000 2.009 358 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 358 K C 2.363 178.955 176.600 -0.013 0.000 1.049 358 K CA 1.542 57.831 56.287 0.003 0.000 0.929 358 K CB -0.382 32.123 32.500 0.010 0.000 0.714 358 K HN 0.346 nan 8.250 nan 0.000 0.440 359 N N 0.841 119.523 118.700 -0.031 0.000 2.120 359 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 359 N C 1.883 177.364 175.510 -0.047 0.000 1.024 359 N CA 0.716 53.730 53.050 -0.060 0.000 0.852 359 N CB -0.103 38.347 38.487 -0.062 0.000 1.003 359 N HN 0.048 nan 8.380 nan 0.000 0.424 360 L N 0.145 121.352 121.223 -0.027 0.000 2.191 360 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 360 L C 1.972 178.839 176.870 -0.006 0.000 1.103 360 L CA 0.544 55.376 54.840 -0.014 0.000 0.769 360 L CB -0.072 41.980 42.059 -0.013 0.000 0.908 360 L HN 0.254 nan 8.230 nan 0.000 0.438 361 L N -0.662 120.554 121.223 -0.010 0.000 2.168 361 L HA -0.042 4.298 4.340 -0.000 0.000 0.203 361 L C 2.609 179.476 176.870 -0.004 0.000 1.078 361 L CA 1.356 56.188 54.840 -0.014 0.000 0.780 361 L CB -0.318 41.730 42.059 -0.018 0.000 0.939 361 L HN 0.035 nan 8.230 nan 0.000 0.451 362 R N -0.533 119.973 120.500 0.010 0.000 2.091 362 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 362 R C 2.061 178.383 176.300 0.037 0.000 1.136 362 R CA 1.670 57.797 56.100 0.045 0.000 0.959 362 R CB -0.628 29.657 30.300 -0.026 0.000 0.856 362 R HN 0.428 nan 8.270 nan 0.000 0.437 363 N N 0.323 119.020 118.700 -0.005 0.000 2.188 363 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 363 N C 1.689 177.218 175.510 0.032 0.000 1.018 363 N CA 1.315 54.369 53.050 0.007 0.000 0.858 363 N CB -0.023 38.456 38.487 -0.012 0.000 0.989 363 N HN 0.249 nan 8.380 nan 0.000 0.426 364 A N 1.208 124.045 122.820 0.028 0.000 1.898 364 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 364 A C 2.252 179.867 177.584 0.051 0.000 1.181 364 A CA 0.777 52.837 52.037 0.039 0.000 0.620 364 A CB -0.653 18.360 19.000 0.022 0.000 0.819 364 A HN 0.226 nan 8.150 nan 0.000 0.442 365 L N -0.347 120.890 121.223 0.024 0.000 2.046 365 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 365 L C 2.343 179.270 176.870 0.094 0.000 1.077 365 L CA 1.766 56.618 54.840 0.021 0.000 0.747 365 L CB -0.243 41.796 42.059 -0.034 0.000 0.896 365 L HN 0.146 nan 8.230 nan 0.000 0.432 366 V N -1.577 118.398 119.914 0.101 0.000 2.407 366 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 366 V C 2.641 178.783 176.094 0.080 0.000 1.041 366 V CA 1.620 63.984 62.300 0.108 0.000 1.040 366 V CB -0.056 31.854 31.823 0.146 0.000 0.671 366 V HN 0.588 nan 8.190 nan 0.000 0.455 367 S N -1.269 114.476 115.700 0.075 0.000 2.423 367 S HA -0.244 4.226 4.470 -0.000 0.000 0.231 367 S C 2.075 176.711 174.600 0.060 0.000 1.014 367 S CA 1.457 59.690 58.200 0.056 0.000 0.965 367 S CB -0.491 62.738 63.200 0.048 0.000 0.785 367 S HN 0.763 nan 8.310 nan 0.000 0.495 368 H N 0.754 119.828 119.070 0.006 0.000 2.357 368 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 368 H C 0.552 175.881 175.328 0.003 0.000 1.082 368 H CA 1.097 57.145 56.048 0.000 0.000 1.342 368 H CB -0.198 29.559 29.762 -0.007 0.000 1.389 368 H HN 0.342 nan 8.280 nan 0.000 0.511 369 L N 2.583 123.795 121.223 -0.019 0.000 2.533 369 L HA 0.090 4.430 4.340 -0.000 0.000 0.239 369 L C -0.695 176.141 176.870 -0.058 0.000 1.376 369 L CA -0.012 54.797 54.840 -0.052 0.000 1.240 369 L CB -0.137 41.952 42.059 0.050 0.000 1.487 369 L HN 0.136 nan 8.230 nan 0.000 0.419 370 D N 1.504 121.840 120.400 -0.106 0.000 2.336 370 D HA 0.575 5.215 4.640 -0.000 0.000 0.248 370 D C -0.139 176.118 176.300 -0.073 0.000 1.326 370 D CA 0.124 54.087 54.000 -0.062 0.000 0.973 370 D CB 1.344 42.121 40.800 -0.039 0.000 1.255 370 D HN 0.376 nan 8.370 nan 0.000 0.558 371 G N 1.448 110.217 108.800 -0.052 0.000 2.525 371 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.685 371 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.685 371 G C 0.935 175.809 174.900 -0.043 0.000 1.285 371 G CA -0.025 45.048 45.100 -0.045 0.000 0.849 371 G HN 0.491 nan 8.290 nan 0.000 0.653 372 T N -1.786 112.756 114.554 -0.019 0.000 2.746 372 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 372 T C 2.332 177.020 174.700 -0.021 0.000 1.039 372 T CA 2.911 65.006 62.100 -0.008 0.000 1.142 372 T CB -0.578 68.302 68.868 0.021 0.000 0.866 372 T HN 0.826 nan 8.240 nan 0.000 0.444 373 T N 3.029 117.571 114.554 -0.020 0.000 2.674 373 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 373 T C -0.393 174.246 174.700 -0.101 0.000 1.039 373 T CA 1.548 63.623 62.100 -0.042 0.000 1.150 373 T CB -1.334 67.531 68.868 -0.005 0.000 0.864 373 T HN 0.413 nan 8.240 nan 0.000 0.427 374 P HA 0.036 nan 4.420 nan 0.000 0.218 374 P C 1.536 178.754 177.300 -0.136 0.000 1.149 374 P CA 0.461 63.443 63.100 -0.197 0.000 0.817 374 P CB -0.168 31.271 31.700 -0.436 0.000 0.785 375 V N -0.698 119.147 119.914 -0.114 0.000 2.379 375 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 375 V C 2.622 178.637 176.094 -0.132 0.000 1.044 375 V CA 1.843 64.092 62.300 -0.085 0.000 1.036 375 V CB -1.383 30.407 31.823 -0.056 0.000 0.664 375 V HN 0.247 nan 8.190 nan 0.000 0.453 376 C N 0.152 119.365 119.300 -0.144 0.000 2.432 376 C HA -0.192 4.268 4.460 -0.000 0.000 0.277 376 C C 2.835 177.494 174.990 -0.551 0.000 1.249 376 C CA 1.806 60.690 59.018 -0.224 0.000 1.725 376 C CB -0.812 26.883 27.740 -0.075 0.000 2.028 376 C HN 0.736 nan 8.230 nan 0.000 0.477 377 E N 0.068 120.008 120.200 -0.433 0.000 2.070 377 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 377 E C 1.656 177.934 176.600 -0.536 0.000 1.004 377 E CA 2.182 58.282 56.400 -0.500 0.000 0.805 377 E CB -0.339 29.384 29.700 0.038 0.000 0.744 377 E HN 0.742 nan 8.360 nan 0.000 0.451 378 D N -0.378 119.865 120.400 -0.261 0.000 2.117 378 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 378 D C 1.954 178.129 176.300 -0.207 0.000 0.982 378 D CA 1.178 55.094 54.000 -0.140 0.000 0.828 378 D CB -0.039 40.772 40.800 0.019 0.000 0.967 378 D HN 0.249 nan 8.370 nan 0.000 0.464 379 I N 0.344 120.759 120.570 -0.259 0.000 2.091 379 I HA -0.189 3.980 4.170 -0.000 0.000 0.239 379 I C 2.554 178.443 176.117 -0.381 0.000 1.061 379 I CA 1.581 62.731 61.300 -0.251 0.000 1.317 379 I CB -0.706 37.167 38.000 -0.212 0.000 1.031 379 I HN 0.136 nan 8.210 nan 0.000 0.401 380 G N 0.090 108.459 108.800 -0.717 0.000 2.459 380 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 380 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 380 G C 1.847 176.311 174.900 -0.728 0.000 1.183 380 G CA 0.575 45.134 45.100 -0.902 0.000 0.776 380 G HN 0.212 nan 8.290 nan 0.000 0.552 381 R N 0.121 120.126 120.500 -0.825 0.000 2.075 381 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 381 R C 2.942 178.937 176.300 -0.509 0.000 1.126 381 R CA 1.453 57.206 56.100 -0.578 0.000 0.963 381 R CB -0.341 29.720 30.300 -0.398 0.000 0.858 381 R HN 0.361 nan 8.270 nan 0.000 0.435 382 S N 1.029 116.545 115.700 -0.307 0.000 2.383 382 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 382 S C 1.865 176.396 174.600 -0.115 0.000 1.026 382 S CA 0.849 58.986 58.200 -0.103 0.000 0.981 382 S CB -0.080 63.225 63.200 0.175 0.000 0.818 382 S HN 0.210 nan 8.310 nan 0.000 0.472 383 L N 0.965 122.099 121.223 -0.148 0.000 2.201 383 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 383 L C 1.996 178.789 176.870 -0.128 0.000 1.105 383 L CA 0.796 55.572 54.840 -0.107 0.000 0.775 383 L CB -0.318 41.681 42.059 -0.100 0.000 0.913 383 L HN 0.292 nan 8.230 nan 0.000 0.440 384 L N -1.240 119.858 121.223 -0.207 0.000 2.109 384 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 384 L C 2.566 179.291 176.870 -0.241 0.000 1.086 384 L CA 1.766 56.494 54.840 -0.187 0.000 0.760 384 L CB -0.768 41.167 42.059 -0.208 0.000 0.910 384 L HN 0.445 nan 8.230 nan 0.000 0.437 385 T N -4.301 109.970 114.554 -0.471 0.000 3.004 385 T HA -0.044 4.306 4.350 -0.000 0.000 0.243 385 T C 1.544 175.992 174.700 -0.419 0.000 1.020 385 T CA 0.455 62.156 62.100 -0.666 0.000 1.145 385 T CB -0.362 67.635 68.868 -1.452 0.000 0.876 385 T HN 0.132 nan 8.240 nan 0.000 0.449 386 Y N 1.444 121.703 120.300 -0.068 0.000 2.509 386 Y HA 0.519 5.069 4.550 -0.000 0.000 0.270 386 Y C 2.353 178.238 175.900 -0.025 0.000 1.103 386 Y CA -0.456 57.642 58.100 -0.003 0.000 1.278 386 Y CB -0.351 38.117 38.460 0.013 0.000 1.087 386 Y HN 0.431 nan 8.280 nan 0.000 0.542 387 G N 0.473 109.315 108.800 0.069 0.000 2.234 387 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 387 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 387 G C 0.395 175.310 174.900 0.024 0.000 0.987 387 G CA 0.513 45.630 45.100 0.029 0.000 0.625 387 G HN 0.408 nan 8.290 nan 0.000 0.532 388 R N -0.983 119.549 120.500 0.053 0.000 2.923 388 R HA 0.826 5.166 4.340 -0.000 0.000 0.252 388 R C 0.004 176.317 176.300 0.022 0.000 1.130 388 R CA -1.110 54.992 56.100 0.004 0.000 1.043 388 R CB 0.591 30.866 30.300 -0.040 0.000 1.205 388 R HN 0.162 nan 8.270 nan 0.000 0.495 389 R N 1.022 121.505 120.500 -0.029 0.000 2.234 389 R HA 0.274 4.614 4.340 -0.000 0.000 0.324 389 R C -0.777 175.449 176.300 -0.123 0.000 1.054 389 R CA -0.037 56.043 56.100 -0.033 0.000 0.912 389 R CB 0.137 30.410 30.300 -0.046 0.000 1.030 389 R HN 0.632 nan 8.270 nan 0.000 0.455 390 I N 8.586 129.030 120.570 -0.210 0.000 2.406 390 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 390 I C -1.723 174.131 176.117 -0.438 0.000 1.101 390 I CA -1.932 59.060 61.300 -0.513 0.000 1.334 390 I CB 0.909 38.244 38.000 -1.109 0.000 1.421 390 I HN 0.512 nan 8.210 nan 0.000 0.513 391 P HA 0.085 nan 4.420 nan 0.000 0.270 391 P C 0.784 177.988 177.300 -0.160 0.000 1.223 391 P CA -0.363 62.630 63.100 -0.178 0.000 0.785 391 P CB 0.784 32.393 31.700 -0.152 0.000 0.923 392 L N 1.474 122.703 121.223 0.009 0.000 2.081 392 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 392 L C 2.375 179.280 176.870 0.058 0.000 1.080 392 L CA 2.394 57.312 54.840 0.129 0.000 0.754 392 L CB -1.038 41.079 42.059 0.097 0.000 0.893 392 L HN 0.447 nan 8.230 nan 0.000 0.433 393 A N -0.984 121.811 122.820 -0.042 0.000 1.969 393 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 393 A C 2.285 179.834 177.584 -0.059 0.000 1.169 393 A CA 1.693 53.693 52.037 -0.062 0.000 0.635 393 A CB -0.448 18.501 19.000 -0.086 0.000 0.810 393 A HN 0.497 nan 8.150 nan 0.000 0.445 394 E N -0.974 119.143 120.200 -0.138 0.000 2.047 394 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 394 E C 1.784 178.317 176.600 -0.113 0.000 0.987 394 E CA 1.248 57.526 56.400 -0.204 0.000 0.799 394 E CB -0.241 29.226 29.700 -0.389 0.000 0.752 394 E HN 0.811 nan 8.360 nan 0.000 0.449 395 W N 0.915 122.196 121.300 -0.031 0.000 2.318 395 W HA -0.222 4.438 4.660 -0.000 0.000 0.313 395 W C 2.465 178.997 176.519 0.023 0.000 1.221 395 W CA 0.707 58.047 57.345 -0.009 0.000 1.266 395 W CB -0.235 29.227 29.460 0.004 0.000 1.150 395 W HN 0.220 nan 8.180 nan 0.000 0.496 396 E N 0.637 120.998 120.200 0.268 0.000 2.058 396 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 396 E C 2.165 178.851 176.600 0.144 0.000 0.997 396 E CA 2.122 58.646 56.400 0.206 0.000 0.801 396 E CB -0.852 28.947 29.700 0.165 0.000 0.746 396 E HN 0.016 nan 8.360 nan 0.000 0.450 397 S N -0.654 115.098 115.700 0.088 0.000 2.370 397 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 397 S C 2.057 176.701 174.600 0.074 0.000 1.033 397 S CA 1.633 59.867 58.200 0.056 0.000 1.011 397 S CB -0.224 62.981 63.200 0.008 0.000 0.852 397 S HN 0.291 nan 8.310 nan 0.000 0.457 398 R N 0.018 120.580 120.500 0.103 0.000 2.092 398 R HA 0.138 4.478 4.340 -0.000 0.000 0.231 398 R C 2.261 178.641 176.300 0.134 0.000 1.119 398 R CA 1.543 57.720 56.100 0.128 0.000 0.970 398 R CB -0.407 30.009 30.300 0.193 0.000 0.864 398 R HN 0.448 nan 8.270 nan 0.000 0.440 399 I N 0.317 120.979 120.570 0.153 0.000 2.179 399 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 399 I C 2.435 178.605 176.117 0.088 0.000 1.088 399 I CA 1.494 62.863 61.300 0.116 0.000 1.357 399 I CB -0.334 37.740 38.000 0.123 0.000 1.051 399 I HN 0.197 nan 8.210 nan 0.000 0.409 400 A N -0.053 122.823 122.820 0.093 0.000 1.978 400 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 400 A C 2.212 179.830 177.584 0.057 0.000 1.170 400 A CA 1.876 53.957 52.037 0.073 0.000 0.636 400 A CB -0.664 18.383 19.000 0.078 0.000 0.810 400 A HN 0.473 nan 8.150 nan 0.000 0.448 401 E N -0.335 119.901 120.200 0.058 0.000 2.153 401 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 401 E C 0.002 176.630 176.600 0.047 0.000 0.988 401 E CA 0.520 56.949 56.400 0.049 0.000 0.811 401 E CB -0.164 29.568 29.700 0.052 0.000 0.746 401 E HN 0.387 nan 8.360 nan 0.000 0.466 402 V N 3.316 123.261 119.914 0.051 0.000 2.485 402 V HA -0.026 4.094 4.120 -0.000 0.000 0.287 402 V C 0.053 176.168 176.094 0.035 0.000 1.022 402 V CA 0.158 62.485 62.300 0.045 0.000 1.067 402 V CB 0.169 32.020 31.823 0.047 0.000 0.967 402 V HN 0.236 nan 8.190 nan 0.000 0.479 403 D N 4.090 124.508 120.400 0.030 0.000 2.687 403 D HA 0.613 5.253 4.640 -0.000 0.000 0.264 403 D C 0.965 177.277 176.300 0.019 0.000 1.091 403 D CA -0.154 53.860 54.000 0.023 0.000 1.123 403 D CB 1.389 42.202 40.800 0.022 0.000 1.407 403 D HN 0.367 nan 8.370 nan 0.000 0.591 404 A N -0.085 122.743 122.820 0.014 0.000 1.903 404 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 404 A C 2.134 179.724 177.584 0.009 0.000 1.191 404 A CA 2.262 54.304 52.037 0.009 0.000 0.638 404 A CB -0.870 18.134 19.000 0.008 0.000 0.823 404 A HN 0.592 nan 8.150 nan 0.000 0.451 405 R N -0.460 120.049 120.500 0.014 0.000 2.091 405 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 405 R C 2.002 178.312 176.300 0.017 0.000 1.136 405 R CA 1.950 58.060 56.100 0.016 0.000 0.959 405 R CB -0.462 29.850 30.300 0.019 0.000 0.856 405 R HN 0.385 nan 8.270 nan 0.000 0.437 406 V N 0.103 120.031 119.914 0.023 0.000 2.343 406 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 406 V C 2.413 178.526 176.094 0.031 0.000 1.051 406 V CA 1.529 63.848 62.300 0.031 0.000 1.036 406 V CB -0.330 31.516 31.823 0.039 0.000 0.654 406 V HN 0.162 nan 8.190 nan 0.000 0.451 407 V N -0.093 119.836 119.914 0.025 0.000 2.343 407 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 407 V C 2.639 178.742 176.094 0.014 0.000 1.051 407 V CA 2.050 64.365 62.300 0.025 0.000 1.036 407 V CB -0.751 31.083 31.823 0.018 0.000 0.654 407 V HN 0.471 nan 8.190 nan 0.000 0.451 408 R N -0.367 120.129 120.500 -0.008 0.000 2.081 408 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 408 R C 2.349 178.629 176.300 -0.033 0.000 1.131 408 R CA 1.731 57.806 56.100 -0.041 0.000 0.960 408 R CB -0.255 30.018 30.300 -0.044 0.000 0.856 408 R HN 0.556 nan 8.270 nan 0.000 0.436 409 E N -0.031 120.165 120.200 -0.006 0.000 2.031 409 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 409 E C 1.938 178.541 176.600 0.004 0.000 0.994 409 E CA 1.354 57.753 56.400 -0.001 0.000 0.800 409 E CB 0.148 29.855 29.700 0.013 0.000 0.752 409 E HN 0.042 nan 8.360 nan 0.000 0.447 410 V N -0.183 119.753 119.914 0.038 0.000 2.488 410 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 410 V C 2.229 178.403 176.094 0.134 0.000 1.046 410 V CA 1.188 63.539 62.300 0.085 0.000 1.053 410 V CB -0.144 31.736 31.823 0.096 0.000 0.679 410 V HN 0.501 nan 8.190 nan 0.000 0.458 411 C N -0.314 119.059 119.300 0.122 0.000 2.453 411 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 411 C C 3.142 178.243 174.990 0.185 0.000 1.262 411 C CA 1.322 60.479 59.018 0.232 0.000 1.718 411 C CB -0.942 26.928 27.740 0.218 0.000 2.031 411 C HN 0.584 nan 8.230 nan 0.000 0.480 412 S N 0.492 116.226 115.700 0.057 0.000 2.365 412 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 412 S C 1.896 176.497 174.600 0.002 0.000 1.039 412 S CA 1.682 59.900 58.200 0.029 0.000 1.033 412 S CB -0.397 62.757 63.200 -0.078 0.000 0.887 412 S HN 0.653 nan 8.310 nan 0.000 0.447 413 K N -0.342 119.992 120.400 -0.111 0.000 2.074 413 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 413 K C 1.658 177.928 176.600 -0.550 0.000 1.048 413 K CA 1.777 57.857 56.287 -0.344 0.000 0.926 413 K CB -0.170 32.041 32.500 -0.482 0.000 0.713 413 K HN 0.456 nan 8.250 nan 0.000 0.444 414 Y N -2.129 118.037 120.300 -0.223 0.000 2.479 414 Y HA 0.079 4.629 4.550 -0.000 0.000 0.283 414 Y C 1.611 177.221 175.900 -0.483 0.000 1.109 414 Y CA 0.206 58.052 58.100 -0.423 0.000 1.239 414 Y CB 0.213 38.292 38.460 -0.635 0.000 1.108 414 Y HN -0.029 nan 8.280 nan 0.000 0.548 415 F N -2.225 117.656 119.950 -0.116 0.000 2.315 415 F HA 0.102 4.629 4.527 -0.000 0.000 0.284 415 F C 0.557 176.278 175.800 -0.132 0.000 1.049 415 F CA -0.528 57.330 58.000 -0.237 0.000 1.323 415 F CB -0.796 38.002 39.000 -0.337 0.000 1.113 415 F HN -0.222 nan 8.300 nan 0.000 0.544 416 Y N 2.526 122.857 120.300 0.052 0.000 2.713 416 Y HA 0.124 4.674 4.550 -0.000 0.000 0.341 416 Y C 0.614 176.550 175.900 0.060 0.000 1.167 416 Y CA -0.182 57.934 58.100 0.028 0.000 1.503 416 Y CB -0.494 37.958 38.460 -0.012 0.000 1.199 416 Y HN 0.292 nan 8.280 nan 0.000 0.525 417 D N 2.405 122.658 120.400 -0.244 0.000 2.800 417 D HA -0.208 4.432 4.640 -0.000 0.000 0.232 417 D C -1.025 175.278 176.300 0.004 0.000 1.137 417 D CA 0.704 54.655 54.000 -0.083 0.000 0.718 417 D CB -0.529 40.230 40.800 -0.069 0.000 1.084 417 D HN 0.544 nan 8.370 nan 0.000 0.432 418 Q N -0.387 119.416 119.800 0.005 0.000 2.301 418 Q HA 0.479 4.819 4.340 -0.000 0.000 0.267 418 Q C -0.197 175.845 176.000 0.071 0.000 1.035 418 Q CA -0.562 55.252 55.803 0.017 0.000 0.856 418 Q CB 1.856 30.565 28.738 -0.048 0.000 1.337 418 Q HN 0.278 nan 8.270 nan 0.000 0.450 419 C N 4.165 123.548 119.300 0.137 0.000 2.464 419 C HA 0.316 4.776 4.460 -0.000 0.000 0.370 419 C C -1.772 173.410 174.990 0.320 0.000 1.267 419 C CA -0.912 58.254 59.018 0.247 0.000 1.781 419 C CB -0.539 27.374 27.740 0.290 0.000 2.431 419 C HN 0.485 nan 8.230 nan 0.000 0.556 420 P HA 0.313 nan 4.420 nan 0.000 0.278 420 P C -0.639 176.895 177.300 0.390 0.000 1.238 420 P CA 0.032 63.319 63.100 0.311 0.000 0.794 420 P CB 0.766 32.584 31.700 0.196 0.000 0.955 421 A N 2.739 125.756 122.820 0.329 0.000 2.366 421 A HA 0.495 4.815 4.320 -0.000 0.000 0.272 421 A C -0.267 177.416 177.584 0.164 0.000 1.135 421 A CA -0.323 51.764 52.037 0.082 0.000 0.804 421 A CB 0.060 18.948 19.000 -0.185 0.000 1.064 421 A HN 0.372 nan 8.150 nan 0.000 0.499 422 V N 1.583 121.588 119.914 0.152 0.000 2.588 422 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 422 V C 0.175 176.324 176.094 0.091 0.000 1.042 422 V CA -0.202 62.191 62.300 0.156 0.000 0.877 422 V CB 1.610 33.570 31.823 0.230 0.000 0.996 422 V HN 1.242 nan 8.190 nan 0.000 0.425 423 A N 3.185 126.053 122.820 0.079 0.000 2.343 423 A HA 0.913 5.233 4.320 -0.000 0.000 0.308 423 A C -0.010 177.647 177.584 0.122 0.000 1.092 423 A CA -0.188 51.908 52.037 0.098 0.000 0.751 423 A CB 1.597 20.660 19.000 0.104 0.000 1.203 423 A HN 1.142 nan 8.150 nan 0.000 0.452 424 G N 0.735 109.641 108.800 0.176 0.000 2.590 424 G HA2 0.616 4.576 3.960 -0.000 0.000 0.310 424 G HA3 0.616 4.576 3.960 -0.000 0.000 0.310 424 G C -1.596 173.526 174.900 0.369 0.000 1.347 424 G CA -0.350 44.876 45.100 0.210 0.000 0.963 424 G HN 0.664 nan 8.290 nan 0.000 0.494 425 F N 1.975 122.018 119.950 0.154 0.000 2.561 425 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 425 F C 0.497 176.348 175.800 0.085 0.000 1.126 425 F CA 0.015 58.089 58.000 0.123 0.000 0.918 425 F CB 1.784 40.810 39.000 0.044 0.000 1.199 425 F HN 1.340 nan 8.300 nan 0.000 0.444 426 G N 5.672 114.427 108.800 -0.074 0.000 2.418 426 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.206 426 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.206 426 G C -2.980 171.908 174.900 -0.021 0.000 1.202 426 G CA -0.550 44.406 45.100 -0.241 0.000 1.061 426 G HN 0.510 nan 8.290 nan 0.000 0.563 427 P HA 0.341 nan 4.420 nan 0.000 0.252 427 P C 0.675 178.035 177.300 0.100 0.000 1.727 427 P CA 0.245 63.367 63.100 0.037 0.000 1.134 427 P CB -0.974 30.735 31.700 0.014 0.000 1.876 428 I N -1.678 118.956 120.570 0.106 0.000 3.856 428 I HA 0.297 4.467 4.170 -0.000 0.000 0.330 428 I C 1.450 177.634 176.117 0.111 0.000 1.546 428 I CA -0.401 60.972 61.300 0.123 0.000 1.132 428 I CB -0.015 38.069 38.000 0.141 0.000 1.157 428 I HN 0.011 nan 8.210 nan 0.000 0.440 429 E N 2.069 122.331 120.200 0.103 0.000 2.130 429 E HA -0.326 4.024 4.350 -0.000 0.000 0.196 429 E C 1.965 178.615 176.600 0.083 0.000 0.998 429 E CA 1.957 58.410 56.400 0.088 0.000 0.806 429 E CB 0.120 29.872 29.700 0.086 0.000 0.738 429 E HN 0.772 nan 8.360 nan 0.000 0.459 430 Q N 0.368 120.223 119.800 0.092 0.000 2.360 430 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 430 Q C 0.086 176.131 176.000 0.075 0.000 0.915 430 Q CA -0.210 55.633 55.803 0.068 0.000 0.943 430 Q CB 0.158 28.925 28.738 0.049 0.000 1.064 430 Q HN 0.129 nan 8.270 nan 0.000 0.511 431 L N 2.933 124.214 121.223 0.098 0.000 2.615 431 L HA 0.211 4.551 4.340 -0.000 0.000 0.271 431 L C -2.296 174.627 176.870 0.089 0.000 1.183 431 L CA -1.328 53.578 54.840 0.109 0.000 0.933 431 L CB 0.267 42.397 42.059 0.119 0.000 1.199 431 L HN 0.080 nan 8.230 nan 0.000 0.487 432 P HA 0.015 nan 4.420 nan 0.000 0.266 432 P C -0.934 176.408 177.300 0.070 0.000 1.195 432 P CA -0.154 62.981 63.100 0.059 0.000 0.768 432 P CB 0.353 32.081 31.700 0.046 0.000 0.838 433 D N 0.950 121.389 120.400 0.064 0.000 2.419 433 D HA -0.143 4.497 4.640 -0.000 0.000 0.236 433 D C 0.869 177.230 176.300 0.102 0.000 1.165 433 D CA 0.238 54.291 54.000 0.090 0.000 0.882 433 D CB 0.309 41.153 40.800 0.074 0.000 1.201 433 D HN 0.389 nan 8.370 nan 0.000 0.443 434 Y N 2.978 123.305 120.300 0.044 0.000 2.181 434 Y HA -0.214 4.335 4.550 -0.000 0.000 0.288 434 Y C 1.859 177.793 175.900 0.057 0.000 1.146 434 Y CA 1.585 59.714 58.100 0.049 0.000 1.164 434 Y CB -0.116 38.366 38.460 0.037 0.000 0.982 434 Y HN 0.491 nan 8.280 nan 0.000 0.515 435 N N 0.372 119.169 118.700 0.162 0.000 2.137 435 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 435 N C 1.764 177.278 175.510 0.006 0.000 1.017 435 N CA 1.609 54.718 53.050 0.098 0.000 0.859 435 N CB -0.268 38.288 38.487 0.116 0.000 1.002 435 N HN 0.480 nan 8.380 nan 0.000 0.428 436 R N 0.105 120.600 120.500 -0.009 0.000 2.200 436 R HA 0.188 4.528 4.340 -0.000 0.000 0.208 436 R C 2.168 178.428 176.300 -0.066 0.000 1.033 436 R CA 0.246 56.331 56.100 -0.024 0.000 1.000 436 R CB 0.074 30.374 30.300 -0.000 0.000 0.906 436 R HN 0.235 nan 8.270 nan 0.000 0.462 437 I N 0.210 120.705 120.570 -0.127 0.000 2.286 437 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 437 I C 2.488 178.468 176.117 -0.228 0.000 1.104 437 I CA 0.785 61.980 61.300 -0.174 0.000 1.397 437 I CB -0.165 37.704 38.000 -0.218 0.000 1.072 437 I HN -0.002 nan 8.210 nan 0.000 0.417 438 R N 0.907 121.204 120.500 -0.337 0.000 2.091 438 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 438 R C 2.381 178.665 176.300 -0.027 0.000 1.136 438 R CA 1.403 57.403 56.100 -0.166 0.000 0.959 438 R CB -0.841 29.425 30.300 -0.057 0.000 0.856 438 R HN 0.230 nan 8.270 nan 0.000 0.437 439 S N -0.746 114.914 115.700 -0.068 0.000 2.428 439 S HA -0.037 4.432 4.470 -0.000 0.000 0.230 439 S C 1.667 175.971 174.600 -0.493 0.000 1.014 439 S CA 1.018 59.074 58.200 -0.239 0.000 0.957 439 S CB -0.086 63.043 63.200 -0.118 0.000 0.784 439 S HN 0.598 nan 8.310 nan 0.000 0.499 440 G N 0.564 109.227 108.800 -0.228 0.000 2.708 440 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.210 440 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.210 440 G C 1.027 175.824 174.900 -0.173 0.000 1.141 440 G CA 0.325 45.331 45.100 -0.156 0.000 0.788 440 G HN 0.346 nan 8.290 nan 0.000 0.531 441 M N -0.082 119.405 119.600 -0.188 0.000 2.502 441 M HA 0.329 4.809 4.480 -0.000 0.000 0.243 441 M C 0.190 176.316 176.300 -0.289 0.000 1.130 441 M CA -0.393 54.829 55.300 -0.130 0.000 1.055 441 M CB -0.748 31.840 32.600 -0.020 0.000 1.457 441 M HN 0.336 nan 8.290 nan 0.000 0.488 442 F N -2.761 116.968 119.950 -0.369 0.000 2.664 442 F HA 0.767 5.294 4.527 -0.000 0.000 0.329 442 F C -1.690 174.132 175.800 0.037 0.000 1.090 442 F CA -1.646 55.984 58.000 -0.617 0.000 0.978 442 F CB 0.840 39.546 39.000 -0.490 0.000 1.378 442 F HN -0.168 nan 8.300 nan 0.000 0.495 443 W N 2.597 124.086 121.300 0.315 0.000 2.739 443 W HA 0.542 5.202 4.660 -0.000 0.000 0.331 443 W C 0.356 177.169 176.519 0.491 0.000 1.049 443 W CA -1.712 55.808 57.345 0.292 0.000 1.234 443 W CB 1.850 31.494 29.460 0.307 0.000 1.404 443 W HN 0.599 nan 8.180 nan 0.000 0.477 444 L N 3.130 124.652 121.223 0.499 0.000 2.201 444 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 444 L C 2.656 179.689 176.870 0.271 0.000 1.105 444 L CA 1.198 56.270 54.840 0.386 0.000 0.775 444 L CB -0.405 41.805 42.059 0.252 0.000 0.913 444 L HN 0.410 nan 8.230 nan 0.000 0.440 445 R N -0.080 120.550 120.500 0.217 0.000 2.235 445 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 445 R C 0.933 177.395 176.300 0.269 0.000 1.059 445 R CA 0.422 56.614 56.100 0.153 0.000 0.997 445 R CB -0.236 30.061 30.300 -0.005 0.000 0.884 445 R HN 0.172 nan 8.270 nan 0.000 0.462 446 F N 0.000 120.106 119.950 0.261 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.136 58.000 0.227 0.000 1.383 446 F CB 0.000 39.181 39.000 0.301 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574