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 2d2i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYTLDQRI LDASHRDLRR DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 T N 2.511 117.070 114.554 0.008 0.000 2.928 2 T HA 0.711 5.061 4.350 -0.000 0.000 0.296 2 T C -0.914 173.788 174.700 0.003 0.000 1.000 2 T CA -0.625 61.484 62.100 0.015 0.000 0.989 2 T CB 1.505 70.389 68.868 0.026 0.000 1.005 2 T HN 0.476 nan 8.240 nan 0.000 0.442 3 I N -0.077 120.490 120.570 -0.005 0.000 2.525 3 I HA 0.698 4.868 4.170 -0.000 0.000 0.301 3 I C -0.284 175.806 176.117 -0.045 0.000 0.992 3 I CA -1.271 60.015 61.300 -0.023 0.000 1.162 3 I CB 1.522 39.506 38.000 -0.027 0.000 1.332 3 I HN 0.328 nan 8.210 nan 0.000 0.458 4 R N 4.426 124.894 120.500 -0.053 0.000 2.234 4 R HA 0.584 4.924 4.340 -0.000 0.000 0.324 4 R C -0.970 175.245 176.300 -0.140 0.000 1.054 4 R CA -0.562 55.492 56.100 -0.077 0.000 0.912 4 R CB 1.525 31.801 30.300 -0.040 0.000 1.030 4 R HN 0.523 nan 8.270 nan 0.000 0.455 5 V N 1.975 121.775 119.914 -0.190 0.000 2.581 5 V HA 0.732 4.852 4.120 -0.000 0.000 0.303 5 V C -0.084 175.835 176.094 -0.291 0.000 1.041 5 V CA -0.880 61.263 62.300 -0.262 0.000 0.907 5 V CB 1.800 33.457 31.823 -0.277 0.000 0.994 5 V HN 0.889 nan 8.190 nan 0.000 0.442 6 A N 4.522 127.107 122.820 -0.392 0.000 2.414 6 A HA 0.882 5.201 4.320 -0.000 0.000 0.306 6 A C -0.939 176.457 177.584 -0.313 0.000 1.054 6 A CA -0.593 51.218 52.037 -0.378 0.000 0.724 6 A CB 1.103 19.640 19.000 -0.772 0.000 1.267 6 A HN 0.751 nan 8.150 nan 0.000 0.418 7 I N 2.001 122.492 120.570 -0.132 0.000 2.321 7 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 7 I C -0.183 175.971 176.117 0.062 0.000 0.998 7 I CA -0.444 60.818 61.300 -0.063 0.000 1.227 7 I CB 1.468 39.519 38.000 0.085 0.000 1.368 7 I HN 0.648 nan 8.210 nan 0.000 0.466 8 N N 4.739 123.469 118.700 0.050 0.000 2.469 8 N HA 0.577 5.317 4.740 -0.000 0.000 0.253 8 N C -0.317 175.317 175.510 0.208 0.000 0.970 8 N CA 0.095 53.259 53.050 0.190 0.000 0.940 8 N CB 1.266 39.880 38.487 0.212 0.000 1.128 8 N HN 0.836 nan 8.380 nan 0.000 0.503 9 G N 2.885 111.833 108.800 0.247 0.000 2.860 9 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.547 9 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.547 9 G C -0.599 174.480 174.900 0.298 0.000 1.103 9 G CA -0.799 44.445 45.100 0.240 0.000 1.126 9 G HN 0.495 nan 8.290 nan 0.000 0.490 10 F N 3.463 123.483 119.950 0.117 0.000 2.913 10 F HA 0.486 5.013 4.527 -0.000 0.000 0.306 10 F C 1.288 177.155 175.800 0.111 0.000 1.205 10 F CA -0.155 57.916 58.000 0.118 0.000 1.359 10 F CB -0.238 38.837 39.000 0.126 0.000 1.260 10 F HN 0.591 nan 8.300 nan 0.000 0.545 11 G N 0.786 109.632 108.800 0.077 0.000 2.582 11 G HA2 0.109 4.069 3.960 -0.000 0.000 0.232 11 G HA3 0.109 4.069 3.960 -0.000 0.000 0.232 11 G C 1.173 176.041 174.900 -0.054 0.000 1.458 11 G CA -0.350 44.757 45.100 0.012 0.000 1.062 11 G HN 0.109 nan 8.290 nan 0.000 0.566 12 R N -0.689 119.814 120.500 0.004 0.000 2.097 12 R HA -0.098 4.241 4.340 -0.000 0.000 0.236 12 R C 2.477 178.803 176.300 0.042 0.000 1.135 12 R CA 1.020 57.131 56.100 0.019 0.000 0.934 12 R CB -1.157 29.178 30.300 0.058 0.000 0.846 12 R HN 0.412 nan 8.270 nan 0.000 0.431 13 I N 0.147 120.769 120.570 0.086 0.000 2.226 13 I HA -0.119 4.050 4.170 -0.000 0.000 0.245 13 I C 2.449 178.644 176.117 0.131 0.000 1.100 13 I CA 1.504 62.890 61.300 0.142 0.000 1.374 13 I CB -1.947 36.161 38.000 0.179 0.000 1.057 13 I HN 0.243 nan 8.210 nan 0.000 0.413 14 G N 1.184 110.036 108.800 0.088 0.000 2.459 14 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 14 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 14 G C 1.872 176.821 174.900 0.082 0.000 1.183 14 G CA 0.524 45.703 45.100 0.132 0.000 0.776 14 G HN 0.346 nan 8.290 nan 0.000 0.552 15 R N 0.028 120.383 120.500 -0.242 0.000 2.115 15 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 15 R C 2.321 178.588 176.300 -0.055 0.000 1.100 15 R CA 0.705 56.588 56.100 -0.361 0.000 0.980 15 R CB -0.334 29.614 30.300 -0.587 0.000 0.875 15 R HN 0.295 nan 8.270 nan 0.000 0.445 16 N N 0.752 119.467 118.700 0.024 0.000 2.106 16 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 16 N C 1.644 177.166 175.510 0.020 0.000 1.029 16 N CA 1.175 54.274 53.050 0.082 0.000 0.848 16 N CB -0.139 38.430 38.487 0.137 0.000 1.007 16 N HN 0.094 nan 8.380 nan 0.000 0.423 17 F N 2.192 122.115 119.950 -0.045 0.000 2.069 17 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 17 F C 2.332 178.151 175.800 0.032 0.000 1.113 17 F CA 1.139 59.103 58.000 -0.059 0.000 1.214 17 F CB -0.523 38.453 39.000 -0.040 0.000 0.978 17 F HN -0.035 nan 8.300 nan 0.000 0.474 18 L N 0.229 121.564 121.223 0.188 0.000 2.042 18 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 18 L C 2.688 179.714 176.870 0.259 0.000 1.076 18 L CA 1.840 56.837 54.840 0.262 0.000 0.749 18 L CB -0.486 41.892 42.059 0.532 0.000 0.893 18 L HN 0.213 nan 8.230 nan 0.000 0.432 19 R N -1.610 118.916 120.500 0.044 0.000 2.092 19 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 19 R C 2.355 178.682 176.300 0.045 0.000 1.119 19 R CA 1.449 57.489 56.100 -0.099 0.000 0.970 19 R CB -0.519 29.592 30.300 -0.314 0.000 0.864 19 R HN 0.427 nan 8.270 nan 0.000 0.440 20 C N -0.446 118.737 119.300 -0.196 0.000 2.413 20 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 20 C C 2.326 177.221 174.990 -0.159 0.000 1.236 20 C CA 0.365 59.142 59.018 -0.401 0.000 1.735 20 C CB -0.949 26.374 27.740 -0.695 0.000 2.031 20 C HN 0.667 nan 8.230 nan 0.000 0.474 21 W N 0.617 121.652 121.300 -0.442 0.000 2.332 21 W HA -0.164 4.496 4.660 -0.000 0.000 0.321 21 W C 2.044 178.437 176.519 -0.210 0.000 1.219 21 W CA 1.462 58.544 57.345 -0.438 0.000 1.277 21 W CB -1.022 28.038 29.460 -0.667 0.000 1.161 21 W HN 0.318 nan 8.180 nan 0.000 0.476 22 F N 0.505 120.421 119.950 -0.056 0.000 2.307 22 F HA -0.055 4.472 4.527 -0.000 0.000 0.301 22 F C 2.464 178.212 175.800 -0.087 0.000 1.076 22 F CA 1.770 59.684 58.000 -0.143 0.000 1.383 22 F CB -0.967 38.163 39.000 0.216 0.000 1.055 22 F HN 0.039 nan 8.300 nan 0.000 0.526 23 G N -1.113 107.773 108.800 0.144 0.000 3.042 23 G HA2 0.002 3.962 3.960 -0.000 0.000 0.212 23 G HA3 0.002 3.962 3.960 -0.000 0.000 0.212 23 G C 0.636 175.545 174.900 0.014 0.000 1.166 23 G CA -0.272 44.907 45.100 0.132 0.000 0.767 23 G HN -0.024 nan 8.290 nan 0.000 0.546 24 R N 0.961 121.401 120.500 -0.100 0.000 2.490 24 R HA 0.171 4.511 4.340 -0.000 0.000 0.280 24 R C 2.157 178.378 176.300 -0.132 0.000 1.077 24 R CA -0.328 55.700 56.100 -0.121 0.000 1.065 24 R CB 0.772 30.975 30.300 -0.161 0.000 1.003 24 R HN 0.262 nan 8.270 nan 0.000 0.470 25 Q N 2.638 122.392 119.800 -0.076 0.000 1.956 25 Q HA -0.176 4.164 4.340 -0.000 0.000 0.208 25 Q C -0.468 175.479 176.000 -0.089 0.000 0.998 25 Q CA 1.716 57.481 55.803 -0.064 0.000 0.855 25 Q CB -0.393 28.323 28.738 -0.036 0.000 0.928 25 Q HN 0.551 nan 8.270 nan 0.000 0.418 26 N N -0.624 118.027 118.700 -0.081 0.000 2.380 26 N HA 0.457 5.197 4.740 -0.000 0.000 0.290 26 N C -1.080 174.387 175.510 -0.072 0.000 1.236 26 N CA -0.236 52.768 53.050 -0.077 0.000 0.780 26 N CB 2.305 40.766 38.487 -0.043 0.000 1.438 26 N HN 0.270 nan 8.380 nan 0.000 0.491 27 T N -1.086 113.442 114.554 -0.045 0.000 2.821 27 T HA 0.261 4.611 4.350 -0.000 0.000 0.306 27 T C -1.390 173.350 174.700 0.066 0.000 1.313 27 T CA -0.407 61.715 62.100 0.037 0.000 1.012 27 T CB 1.325 70.269 68.868 0.125 0.000 1.298 27 T HN 0.309 nan 8.240 nan 0.000 0.502 28 D N 1.707 122.161 120.400 0.090 0.000 2.479 28 D HA 0.334 4.974 4.640 -0.000 0.000 0.218 28 D C -0.023 176.325 176.300 0.079 0.000 1.177 28 D CA 0.170 54.206 54.000 0.061 0.000 0.830 28 D CB 0.399 41.214 40.800 0.025 0.000 1.014 28 D HN 0.387 nan 8.370 nan 0.000 0.503 29 L N 0.573 121.897 121.223 0.168 0.000 2.331 29 L HA 0.480 4.819 4.340 -0.000 0.000 0.275 29 L C 0.165 177.153 176.870 0.197 0.000 1.022 29 L CA -0.627 54.271 54.840 0.096 0.000 0.812 29 L CB 2.367 44.401 42.059 -0.041 0.000 1.257 29 L HN -0.244 nan 8.230 nan 0.000 0.435 30 E N 1.782 121.982 120.200 0.001 0.000 2.279 30 E HA 0.314 4.664 4.350 -0.000 0.000 0.252 30 E C -1.519 174.961 176.600 -0.200 0.000 0.894 30 E CA -0.554 55.876 56.400 0.050 0.000 0.785 30 E CB 1.951 31.689 29.700 0.062 0.000 1.237 30 E HN 0.311 nan 8.360 nan 0.000 0.418 31 V N 5.408 125.026 119.914 -0.493 0.000 2.427 31 V HA 0.034 4.154 4.120 -0.000 0.000 0.268 31 V C 1.133 177.143 176.094 -0.140 0.000 1.046 31 V CA 0.085 62.115 62.300 -0.449 0.000 0.970 31 V CB 0.866 32.271 31.823 -0.697 0.000 1.001 31 V HN 0.677 nan 8.190 nan 0.000 0.476 32 V N 1.922 121.773 119.914 -0.105 0.000 3.556 32 V HA 0.812 4.932 4.120 -0.000 0.000 0.287 32 V C 0.493 176.567 176.094 -0.034 0.000 1.422 32 V CA 0.602 62.870 62.300 -0.054 0.000 1.038 32 V CB 0.257 32.043 31.823 -0.062 0.000 0.850 32 V HN 0.900 nan 8.190 nan 0.000 0.437 33 A N 0.239 123.064 122.820 0.008 0.000 2.589 33 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 33 A C -1.366 176.285 177.584 0.113 0.000 1.062 33 A CA -0.506 51.607 52.037 0.126 0.000 0.686 33 A CB 1.565 20.826 19.000 0.436 0.000 1.282 33 A HN 0.312 nan 8.150 nan 0.000 0.404 34 I N 1.794 122.436 120.570 0.121 0.000 2.447 34 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 34 I C -0.593 175.605 176.117 0.136 0.000 1.023 34 I CA -0.666 60.654 61.300 0.035 0.000 1.083 34 I CB 2.215 40.042 38.000 -0.288 0.000 1.245 34 I HN 0.651 nan 8.210 nan 0.000 0.434 35 N N 6.034 124.864 118.700 0.217 0.000 2.444 35 N HA 0.383 5.123 4.740 -0.000 0.000 0.262 35 N C -1.314 174.307 175.510 0.185 0.000 0.974 35 N CA -0.187 52.994 53.050 0.218 0.000 0.933 35 N CB 1.115 39.776 38.487 0.289 0.000 1.137 35 N HN 0.727 nan 8.380 nan 0.000 0.498 36 N N 0.295 119.085 118.700 0.150 0.000 2.701 36 N HA 0.285 5.025 4.740 -0.000 0.000 0.290 36 N C 0.605 176.200 175.510 0.142 0.000 1.338 36 N CA -0.460 52.695 53.050 0.176 0.000 0.799 36 N CB 1.259 39.859 38.487 0.188 0.000 1.491 36 N HN 0.539 nan 8.380 nan 0.000 0.540 37 T N -2.586 112.052 114.554 0.140 0.000 3.044 37 T HA 0.084 4.434 4.350 -0.000 0.000 0.255 37 T C 1.217 175.971 174.700 0.090 0.000 1.073 37 T CA 0.481 62.645 62.100 0.106 0.000 1.125 37 T CB -0.226 68.700 68.868 0.097 0.000 0.908 37 T HN 0.434 nan 8.240 nan 0.000 0.480 38 S N 2.126 117.886 115.700 0.101 0.000 2.521 38 S HA 0.508 4.977 4.470 -0.000 0.000 0.278 38 S C -0.399 174.247 174.600 0.077 0.000 1.140 38 S CA -0.624 57.625 58.200 0.082 0.000 1.028 38 S CB 0.332 63.584 63.200 0.086 0.000 1.203 38 S HN 0.583 nan 8.310 nan 0.000 0.491 39 D N -0.463 119.974 120.400 0.062 0.000 2.432 39 D HA 0.640 5.280 4.640 -0.000 0.000 0.258 39 D C 1.113 177.435 176.300 0.037 0.000 1.146 39 D CA -0.353 53.679 54.000 0.054 0.000 1.015 39 D CB 0.480 41.309 40.800 0.049 0.000 1.107 39 D HN 0.541 nan 8.370 nan 0.000 0.529 40 A N 0.024 122.870 122.820 0.044 0.000 1.908 40 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 40 A C 2.124 179.602 177.584 -0.177 0.000 1.181 40 A CA 1.900 53.951 52.037 0.024 0.000 0.627 40 A CB -0.822 18.267 19.000 0.148 0.000 0.818 40 A HN 0.639 nan 8.150 nan 0.000 0.445 41 R N -0.818 119.485 120.500 -0.330 0.000 2.083 41 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 41 R C 2.100 178.195 176.300 -0.342 0.000 1.137 41 R CA 2.179 57.810 56.100 -0.782 0.000 0.951 41 R CB -0.687 29.406 30.300 -0.345 0.000 0.851 41 R HN 0.488 nan 8.270 nan 0.000 0.434 42 T N 0.502 114.998 114.554 -0.097 0.000 2.833 42 T HA -0.076 4.273 4.350 -0.000 0.000 0.269 42 T C 1.732 176.519 174.700 0.144 0.000 1.054 42 T CA 1.190 63.319 62.100 0.049 0.000 1.135 42 T CB -0.177 68.730 68.868 0.066 0.000 0.869 42 T HN 0.467 nan 8.240 nan 0.000 0.466 43 A N 1.409 124.312 122.820 0.138 0.000 1.898 43 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 43 A C 2.638 180.420 177.584 0.330 0.000 1.181 43 A CA 1.595 53.832 52.037 0.333 0.000 0.620 43 A CB -1.032 18.105 19.000 0.228 0.000 0.819 43 A HN 0.489 nan 8.150 nan 0.000 0.442 44 A N -1.104 121.795 122.820 0.132 0.000 1.930 44 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 44 A C 2.003 179.691 177.584 0.173 0.000 1.175 44 A CA 2.024 54.149 52.037 0.146 0.000 0.627 44 A CB -0.779 18.249 19.000 0.046 0.000 0.815 44 A HN 0.770 nan 8.150 nan 0.000 0.443 45 H N -0.361 118.759 119.070 0.083 0.000 2.395 45 H HA 0.136 4.691 4.556 -0.000 0.000 0.299 45 H C 1.523 176.981 175.328 0.217 0.000 1.070 45 H CA 1.599 57.754 56.048 0.179 0.000 1.356 45 H CB -0.116 29.711 29.762 0.108 0.000 1.401 45 H HN 0.357 nan 8.280 nan 0.000 0.524 46 L N -0.145 121.168 121.223 0.150 0.000 2.509 46 L HA 0.013 4.353 4.340 -0.000 0.000 0.222 46 L C 1.851 178.728 176.870 0.012 0.000 1.123 46 L CA 0.090 54.971 54.840 0.069 0.000 0.856 46 L CB -0.003 42.119 42.059 0.105 0.000 0.985 46 L HN 0.295 nan 8.230 nan 0.000 0.456 47 L N -0.235 121.037 121.223 0.082 0.000 2.162 47 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 47 L C 2.276 179.183 176.870 0.061 0.000 1.086 47 L CA 1.660 56.553 54.840 0.087 0.000 0.778 47 L CB -0.258 41.981 42.059 0.300 0.000 0.928 47 L HN 0.178 nan 8.230 nan 0.000 0.446 48 E N -1.338 118.850 120.200 -0.020 0.000 2.051 48 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 48 E C -0.236 176.052 176.600 -0.520 0.000 0.979 48 E CA 0.479 56.730 56.400 -0.250 0.000 0.803 48 E CB 0.004 29.433 29.700 -0.452 0.000 0.761 48 E HN 0.466 nan 8.360 nan 0.000 0.451 49 Y N 1.041 121.267 120.300 -0.122 0.000 2.404 49 Y HA 0.269 4.818 4.550 -0.000 0.000 0.344 49 Y C -0.305 175.542 175.900 -0.088 0.000 0.970 49 Y CA -0.695 57.327 58.100 -0.130 0.000 1.180 49 Y CB 1.012 39.322 38.460 -0.250 0.000 1.138 49 Y HN -0.122 nan 8.280 nan 0.000 0.510 50 D N 1.281 121.703 120.400 0.036 0.000 2.502 50 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 50 D C 0.206 176.527 176.300 0.035 0.000 1.092 50 D CA -0.179 53.834 54.000 0.022 0.000 0.839 50 D CB 1.979 42.768 40.800 -0.018 0.000 1.264 50 D HN 0.498 nan 8.370 nan 0.000 0.511 51 S N 1.733 117.459 115.700 0.043 0.000 2.442 51 S HA -0.072 4.398 4.470 -0.000 0.000 0.236 51 S C 1.725 176.334 174.600 0.015 0.000 1.007 51 S CA 0.454 58.677 58.200 0.039 0.000 0.965 51 S CB 0.420 63.651 63.200 0.051 0.000 0.773 51 S HN 0.448 nan 8.310 nan 0.000 0.504 52 V N 0.585 120.500 119.914 0.003 0.000 2.788 52 V HA 0.205 4.325 4.120 -0.000 0.000 0.241 52 V C 1.739 177.799 176.094 -0.055 0.000 1.083 52 V CA 0.705 62.992 62.300 -0.022 0.000 1.103 52 V CB -0.203 31.613 31.823 -0.012 0.000 0.800 52 V HN 0.356 nan 8.190 nan 0.000 0.476 53 L N 0.112 121.299 121.223 -0.059 0.000 2.341 53 L HA 0.407 4.747 4.340 -0.000 0.000 0.214 53 L C 1.253 178.061 176.870 -0.103 0.000 1.115 53 L CA 0.918 55.687 54.840 -0.119 0.000 0.820 53 L CB -0.529 41.460 42.059 -0.117 0.000 0.944 53 L HN 0.540 nan 8.230 nan 0.000 0.452 54 G N 0.508 109.277 108.800 -0.051 0.000 2.760 54 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.246 54 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.246 54 G C -0.298 174.584 174.900 -0.029 0.000 1.359 54 G CA -0.518 44.565 45.100 -0.029 0.000 0.861 54 G HN 0.239 nan 8.290 nan 0.000 0.541 55 R N -0.715 119.771 120.500 -0.024 0.000 2.538 55 R HA 0.277 4.617 4.340 -0.000 0.000 0.282 55 R C 0.034 176.331 176.300 -0.005 0.000 1.009 55 R CA -0.390 55.655 56.100 -0.091 0.000 1.063 55 R CB -0.055 30.194 30.300 -0.085 0.000 0.945 55 R HN 0.600 nan 8.270 nan 0.000 0.414 56 F N 5.604 125.415 119.950 -0.231 0.000 2.434 56 F HA 0.084 4.611 4.527 -0.000 0.000 0.358 56 F C 0.088 175.794 175.800 -0.156 0.000 1.136 56 F CA -1.192 56.714 58.000 -0.156 0.000 1.157 56 F CB -0.084 38.834 39.000 -0.136 0.000 1.167 56 F HN 0.549 nan 8.300 nan 0.000 0.539 57 N N 5.290 123.980 118.700 -0.016 0.000 2.466 57 N HA 0.452 5.192 4.740 -0.000 0.000 0.263 57 N C -1.063 174.176 175.510 -0.453 0.000 1.178 57 N CA 0.137 53.071 53.050 -0.193 0.000 0.983 57 N CB -0.039 38.405 38.487 -0.072 0.000 1.331 57 N HN 0.728 nan 8.380 nan 0.000 0.500 58 A N 2.744 125.193 122.820 -0.618 0.000 2.566 58 A HA 0.232 4.552 4.320 -0.000 0.000 0.290 58 A C -1.774 175.529 177.584 -0.469 0.000 1.071 58 A CA -0.874 50.754 52.037 -0.682 0.000 0.658 58 A CB 0.958 19.164 19.000 -1.324 0.000 1.285 58 A HN 0.528 nan 8.150 nan 0.000 0.427 59 D N 1.530 121.723 120.400 -0.345 0.000 2.374 59 D HA 0.470 5.110 4.640 -0.000 0.000 0.240 59 D C -0.497 175.684 176.300 -0.198 0.000 1.229 59 D CA 0.786 54.659 54.000 -0.211 0.000 0.895 59 D CB 0.286 41.002 40.800 -0.140 0.000 1.046 59 D HN 0.411 nan 8.370 nan 0.000 0.498 60 I N 1.650 122.133 120.570 -0.145 0.000 2.433 60 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 60 I C 0.316 176.461 176.117 0.046 0.000 1.001 60 I CA -0.469 60.797 61.300 -0.056 0.000 1.119 60 I CB 1.495 39.469 38.000 -0.044 0.000 1.289 60 I HN 0.229 nan 8.210 nan 0.000 0.438 61 S N 5.135 120.894 115.700 0.098 0.000 2.638 61 S HA 0.822 5.292 4.470 -0.000 0.000 0.274 61 S C -1.172 173.565 174.600 0.230 0.000 1.157 61 S CA -0.777 57.502 58.200 0.131 0.000 0.826 61 S CB 2.315 65.531 63.200 0.026 0.000 1.139 61 S HN 0.691 nan 8.310 nan 0.000 0.474 62 Y N -1.088 119.244 120.300 0.053 0.000 2.677 62 Y HA 0.793 5.343 4.550 -0.000 0.000 0.334 62 Y C -1.709 174.221 175.900 0.050 0.000 1.196 62 Y CA -0.838 57.297 58.100 0.058 0.000 1.059 62 Y CB 0.582 39.090 38.460 0.080 0.000 1.315 62 Y HN 0.914 nan 8.280 nan 0.000 0.455 63 D N -0.859 119.599 120.400 0.097 0.000 2.781 63 D HA 0.219 4.859 4.640 -0.000 0.000 0.295 63 D C 0.546 176.963 176.300 0.195 0.000 1.143 63 D CA -0.478 53.520 54.000 -0.004 0.000 1.076 63 D CB 0.632 41.419 40.800 -0.023 0.000 1.444 63 D HN 0.582 nan 8.370 nan 0.000 0.567 64 E N -0.745 119.527 120.200 0.121 0.000 2.187 64 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 64 E C 0.058 176.741 176.600 0.138 0.000 1.004 64 E CA 1.778 58.260 56.400 0.138 0.000 0.813 64 E CB -0.258 29.493 29.700 0.085 0.000 0.736 64 E HN 0.630 nan 8.360 nan 0.000 0.468 65 N N -1.469 117.304 118.700 0.121 0.000 2.475 65 N HA 0.071 4.811 4.740 -0.000 0.000 0.272 65 N C -0.957 174.613 175.510 0.099 0.000 1.482 65 N CA 0.038 53.155 53.050 0.112 0.000 0.863 65 N CB 0.606 39.154 38.487 0.103 0.000 1.400 65 N HN -0.026 nan 8.380 nan 0.000 0.489 66 S N -0.338 115.430 115.700 0.112 0.000 2.611 66 S HA 0.735 5.205 4.470 -0.000 0.000 0.268 66 S C -1.238 173.444 174.600 0.138 0.000 1.156 66 S CA -1.125 57.128 58.200 0.088 0.000 0.817 66 S CB 0.905 64.135 63.200 0.050 0.000 1.122 66 S HN 0.478 nan 8.310 nan 0.000 0.466 67 I N -1.445 119.197 120.570 0.120 0.000 2.769 67 I HA 0.852 5.022 4.170 -0.000 0.000 0.298 67 I C -1.305 174.895 176.117 0.138 0.000 1.128 67 I CA -0.659 60.741 61.300 0.166 0.000 1.031 67 I CB 2.400 40.493 38.000 0.155 0.000 1.235 67 I HN 0.600 nan 8.210 nan 0.000 0.423 68 T N 4.363 118.995 114.554 0.130 0.000 2.841 68 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 68 T C -0.724 174.011 174.700 0.059 0.000 0.991 68 T CA -0.520 61.641 62.100 0.102 0.000 0.966 68 T CB 1.901 70.808 68.868 0.065 0.000 0.962 68 T HN 0.451 nan 8.240 nan 0.000 0.438 69 V N 4.074 124.018 119.914 0.051 0.000 2.409 69 V HA 0.397 4.517 4.120 -0.000 0.000 0.290 69 V C 0.368 176.361 176.094 -0.167 0.000 1.017 69 V CA -0.988 61.205 62.300 -0.179 0.000 0.841 69 V CB 0.862 32.405 31.823 -0.467 0.000 1.003 69 V HN 1.103 nan 8.190 nan 0.000 0.426 70 N N 4.053 122.644 118.700 -0.181 0.000 2.727 70 N HA -0.246 4.493 4.740 -0.000 0.000 0.249 70 N C 1.185 176.708 175.510 0.021 0.000 1.048 70 N CA 0.611 53.603 53.050 -0.096 0.000 0.714 70 N CB -0.734 37.686 38.487 -0.112 0.000 0.959 70 N HN 1.364 nan 8.380 nan 0.000 0.544 71 G N -0.688 108.127 108.800 0.024 0.000 2.284 71 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.247 71 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.247 71 G C 0.039 174.996 174.900 0.095 0.000 1.012 71 G CA 0.664 45.793 45.100 0.050 0.000 0.618 71 G HN 0.411 nan 8.290 nan 0.000 0.521 72 K N 1.857 122.363 120.400 0.177 0.000 2.312 72 K HA 0.474 4.794 4.320 -0.000 0.000 0.287 72 K C -0.298 176.428 176.600 0.211 0.000 1.062 72 K CA 0.053 56.476 56.287 0.225 0.000 0.934 72 K CB 1.048 33.772 32.500 0.373 0.000 1.027 72 K HN 0.153 nan 8.250 nan 0.000 0.478 73 T N 3.884 118.519 114.554 0.135 0.000 2.837 73 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 73 T C -0.053 174.699 174.700 0.086 0.000 0.984 73 T CA -0.488 61.672 62.100 0.100 0.000 1.049 73 T CB 0.638 69.534 68.868 0.046 0.000 0.947 73 T HN 0.367 nan 8.240 nan 0.000 0.472 74 M N 2.854 122.504 119.600 0.084 0.000 2.259 74 M HA 0.372 4.852 4.480 -0.000 0.000 0.304 74 M C -0.254 176.050 176.300 0.006 0.000 1.019 74 M CA -0.827 54.500 55.300 0.046 0.000 0.922 74 M CB 2.167 34.824 32.600 0.095 0.000 1.600 74 M HN 0.318 nan 8.290 nan 0.000 0.433 75 K N 2.911 123.274 120.400 -0.060 0.000 2.382 75 K HA 0.403 4.722 4.320 -0.000 0.000 0.275 75 K C -0.659 175.981 176.600 0.067 0.000 1.009 75 K CA -0.100 56.150 56.287 -0.060 0.000 0.970 75 K CB 0.934 33.238 32.500 -0.327 0.000 0.934 75 K HN 0.486 nan 8.250 nan 0.000 0.479 76 I N 2.869 123.500 120.570 0.101 0.000 2.441 76 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 76 I C -0.089 176.138 176.117 0.184 0.000 0.994 76 I CA -0.727 60.639 61.300 0.111 0.000 1.144 76 I CB 1.660 39.701 38.000 0.069 0.000 1.314 76 I HN 0.326 nan 8.210 nan 0.000 0.445 77 V N 4.431 124.455 119.914 0.183 0.000 3.159 77 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 77 V C -0.824 175.329 176.094 0.098 0.000 1.190 77 V CA -0.659 61.735 62.300 0.157 0.000 1.037 77 V CB 2.777 34.697 31.823 0.162 0.000 1.060 77 V HN 0.935 nan 8.190 nan 0.000 0.437 78 C N -0.142 119.191 119.300 0.056 0.000 3.233 78 C HA 0.654 5.114 4.460 -0.000 0.000 0.299 78 C C -1.142 173.859 174.990 0.019 0.000 1.060 78 C CA -0.743 58.306 59.018 0.053 0.000 1.382 78 C CB -0.497 27.282 27.740 0.064 0.000 1.828 78 C HN 0.807 nan 8.230 nan 0.000 0.530 79 D N 1.974 122.373 120.400 -0.002 0.000 2.408 79 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 79 D C 0.690 176.998 176.300 0.013 0.000 1.075 79 D CA -0.335 53.645 54.000 -0.033 0.000 0.832 79 D CB 1.983 42.708 40.800 -0.125 0.000 1.162 79 D HN 0.576 nan 8.370 nan 0.000 0.515 80 R N 1.097 121.617 120.500 0.033 0.000 2.276 80 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 80 R C 0.430 176.788 176.300 0.096 0.000 1.017 80 R CA 0.321 56.476 56.100 0.093 0.000 1.010 80 R CB 0.179 30.529 30.300 0.083 0.000 0.900 80 R HN 0.195 nan 8.270 nan 0.000 0.469 81 N N 0.595 119.287 118.700 -0.014 0.000 2.469 81 N HA 0.129 4.869 4.740 -0.000 0.000 0.253 81 N C -2.172 173.194 175.510 -0.239 0.000 0.970 81 N CA -2.377 50.617 53.050 -0.093 0.000 0.940 81 N CB 1.805 40.238 38.487 -0.091 0.000 1.128 81 N HN -0.215 nan 8.380 nan 0.000 0.503 82 P HA -0.033 nan 4.420 nan 0.000 0.220 82 P C 1.410 178.410 177.300 -0.499 0.000 1.148 82 P CA 0.777 63.526 63.100 -0.586 0.000 0.803 82 P CB 0.433 31.451 31.700 -1.138 0.000 0.782 83 L N -1.073 119.920 121.223 -0.383 0.000 2.265 83 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 83 L C 1.466 178.169 176.870 -0.279 0.000 1.117 83 L CA 1.441 56.109 54.840 -0.287 0.000 0.782 83 L CB -0.814 41.123 42.059 -0.202 0.000 0.914 83 L HN 0.087 nan 8.230 nan 0.000 0.441 84 N N -0.744 117.777 118.700 -0.298 0.000 2.412 84 N HA 0.112 4.852 4.740 -0.000 0.000 0.184 84 N C 0.103 175.359 175.510 -0.423 0.000 1.101 84 N CA -0.251 52.626 53.050 -0.290 0.000 0.881 84 N CB 0.297 38.650 38.487 -0.223 0.000 0.969 84 N HN 0.205 nan 8.380 nan 0.000 0.459 85 L N 2.523 123.379 121.223 -0.611 0.000 2.410 85 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 85 L C -1.462 174.842 176.870 -0.943 0.000 1.152 85 L CA -1.369 52.868 54.840 -1.005 0.000 0.855 85 L CB 0.396 41.435 42.059 -1.700 0.000 1.129 85 L HN -0.084 nan 8.230 nan 0.000 0.463 86 P HA -0.094 nan 4.420 nan 0.000 0.269 86 P C 0.785 177.841 177.300 -0.406 0.000 1.601 86 P CA 0.374 63.005 63.100 -0.781 0.000 0.831 86 P CB -0.192 30.743 31.700 -1.275 0.000 1.688 87 W N 0.743 121.886 121.300 -0.261 0.000 2.338 87 W HA -0.197 4.463 4.660 -0.000 0.000 0.304 87 W C 2.429 178.927 176.519 -0.034 0.000 1.212 87 W CA 0.274 57.565 57.345 -0.091 0.000 1.264 87 W CB -0.404 29.041 29.460 -0.025 0.000 1.142 87 W HN 0.046 nan 8.180 nan 0.000 0.512 88 K N 1.351 121.858 120.400 0.178 0.000 2.002 88 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 88 K C 1.889 178.563 176.600 0.123 0.000 1.048 88 K CA 2.082 58.441 56.287 0.119 0.000 0.930 88 K CB -0.533 31.998 32.500 0.053 0.000 0.714 88 K HN 0.031 nan 8.250 nan 0.000 0.438 89 E N -0.715 119.531 120.200 0.077 0.000 2.204 89 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 89 E C 1.124 177.959 176.600 0.392 0.000 0.989 89 E CA 0.813 57.303 56.400 0.149 0.000 0.824 89 E CB -0.463 29.278 29.700 0.069 0.000 0.756 89 E HN 0.435 nan 8.360 nan 0.000 0.477 90 W N 1.724 123.110 121.300 0.143 0.000 3.353 90 W HA 0.190 4.850 4.660 -0.000 0.000 0.304 90 W C -0.027 176.544 176.519 0.086 0.000 1.273 90 W CA -0.694 56.729 57.345 0.130 0.000 1.773 90 W CB -0.627 28.954 29.460 0.201 0.000 1.095 90 W HN 0.074 nan 8.180 nan 0.000 0.676 91 D N 0.657 121.225 120.400 0.280 0.000 2.689 91 D HA -0.197 4.443 4.640 -0.000 0.000 0.237 91 D C -0.229 176.134 176.300 0.104 0.000 1.148 91 D CA 0.417 54.510 54.000 0.156 0.000 0.656 91 D CB -0.916 39.953 40.800 0.116 0.000 1.050 91 D HN -0.142 nan 8.370 nan 0.000 0.426 92 I N 0.996 121.627 120.570 0.101 0.000 2.396 92 I HA 0.095 4.265 4.170 -0.000 0.000 0.289 92 I C 1.549 177.616 176.117 -0.085 0.000 1.056 92 I CA 0.009 61.271 61.300 -0.063 0.000 1.365 92 I CB 1.029 38.850 38.000 -0.299 0.000 1.407 92 I HN 0.075 nan 8.210 nan 0.000 0.509 93 D N 4.385 124.728 120.400 -0.096 0.000 2.202 93 D HA 0.053 4.693 4.640 -0.000 0.000 0.214 93 D C 0.380 176.621 176.300 -0.099 0.000 0.967 93 D CA 1.074 55.039 54.000 -0.059 0.000 0.871 93 D CB 0.500 41.280 40.800 -0.032 0.000 1.020 93 D HN 0.250 nan 8.370 nan 0.000 0.474 94 L N 1.139 122.263 121.223 -0.165 0.000 2.356 94 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 94 L C -1.085 175.585 176.870 -0.334 0.000 0.996 94 L CA -0.827 53.894 54.840 -0.198 0.000 0.822 94 L CB 2.046 44.015 42.059 -0.151 0.000 1.256 94 L HN -0.244 nan 8.230 nan 0.000 0.413 95 V N 6.416 126.109 119.914 -0.368 0.000 2.435 95 V HA 0.566 4.685 4.120 -0.000 0.000 0.290 95 V C -0.521 175.345 176.094 -0.380 0.000 1.030 95 V CA -0.631 61.371 62.300 -0.495 0.000 0.881 95 V CB 1.679 33.071 31.823 -0.719 0.000 0.983 95 V HN 0.612 nan 8.190 nan 0.000 0.445 96 I N 5.768 126.103 120.570 -0.393 0.000 2.301 96 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 96 I C 0.326 176.302 176.117 -0.235 0.000 1.046 96 I CA -0.127 60.947 61.300 -0.376 0.000 1.282 96 I CB 1.085 38.702 38.000 -0.637 0.000 1.409 96 I HN 0.632 nan 8.210 nan 0.000 0.484 97 E N 5.159 125.280 120.200 -0.132 0.000 1.936 97 E HA 0.181 4.531 4.350 -0.000 0.000 0.267 97 E C 0.323 176.956 176.600 0.056 0.000 1.076 97 E CA -0.031 56.377 56.400 0.014 0.000 0.870 97 E CB 0.772 30.534 29.700 0.103 0.000 1.093 97 E HN 0.570 nan 8.360 nan 0.000 0.411 98 S N 0.450 116.192 115.700 0.071 0.000 2.651 98 S HA 0.009 4.479 4.470 -0.000 0.000 0.246 98 S C 1.219 175.887 174.600 0.113 0.000 1.039 98 S CA -0.050 58.201 58.200 0.084 0.000 1.013 98 S CB 0.052 63.289 63.200 0.063 0.000 0.861 98 S HN 0.333 nan 8.310 nan 0.000 0.485 99 T N -2.142 112.499 114.554 0.144 0.000 3.043 99 T HA 0.360 4.710 4.350 -0.000 0.000 0.263 99 T C 1.839 176.562 174.700 0.039 0.000 1.094 99 T CA 0.906 63.080 62.100 0.123 0.000 1.127 99 T CB -0.671 68.309 68.868 0.186 0.000 0.905 99 T HN 1.255 nan 8.240 nan 0.000 0.490 100 G N 0.244 109.062 108.800 0.030 0.000 2.162 100 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 100 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 100 G C 0.776 175.613 174.900 -0.104 0.000 0.976 100 G CA 0.510 45.600 45.100 -0.017 0.000 0.655 100 G HN 1.060 nan 8.290 nan 0.000 0.533 101 V N -1.141 118.639 119.914 -0.223 0.000 3.612 101 V HA 0.626 4.745 4.120 -0.000 0.000 0.268 101 V C 0.295 175.978 176.094 -0.685 0.000 1.365 101 V CA 0.441 62.446 62.300 -0.492 0.000 1.044 101 V CB 0.062 31.474 31.823 -0.686 0.000 0.820 101 V HN 0.340 nan 8.190 nan 0.000 0.444 102 F N 1.114 121.099 119.950 0.058 0.000 2.371 102 F HA 0.422 4.949 4.527 -0.000 0.000 0.343 102 F C 0.807 176.643 175.800 0.060 0.000 1.150 102 F CA -0.144 57.892 58.000 0.061 0.000 1.220 102 F CB 1.497 40.554 39.000 0.094 0.000 1.475 102 F HN 0.044 nan 8.300 nan 0.000 0.521 103 V N -1.899 118.084 119.914 0.115 0.000 3.528 103 V HA 0.199 4.319 4.120 -0.000 0.000 0.294 103 V C 0.685 176.819 176.094 0.067 0.000 1.404 103 V CA 0.188 62.535 62.300 0.079 0.000 1.065 103 V CB -0.427 31.412 31.823 0.027 0.000 0.904 103 V HN 0.477 nan 8.190 nan 0.000 0.435 104 T N -2.922 111.683 114.554 0.086 0.000 2.934 104 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 104 T C 1.401 176.150 174.700 0.081 0.000 1.005 104 T CA 0.198 62.337 62.100 0.065 0.000 1.041 104 T CB 1.878 70.781 68.868 0.058 0.000 1.042 104 T HN 0.492 nan 8.240 nan 0.000 0.505 105 A N 1.035 123.890 122.820 0.060 0.000 1.892 105 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 105 A C 2.211 179.840 177.584 0.075 0.000 1.188 105 A CA 1.856 53.934 52.037 0.069 0.000 0.631 105 A CB -1.079 17.959 19.000 0.065 0.000 0.822 105 A HN 0.983 nan 8.150 nan 0.000 0.447 106 E N -0.787 119.452 120.200 0.066 0.000 2.031 106 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 106 E C 2.244 178.885 176.600 0.067 0.000 0.994 106 E CA 0.854 57.288 56.400 0.057 0.000 0.800 106 E CB -0.519 29.209 29.700 0.047 0.000 0.752 106 E HN 0.596 nan 8.360 nan 0.000 0.447 107 G N 1.600 110.471 108.800 0.118 0.000 2.514 107 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 107 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 107 G C 1.764 176.748 174.900 0.139 0.000 1.198 107 G CA 1.409 46.637 45.100 0.213 0.000 0.780 107 G HN 0.373 nan 8.290 nan 0.000 0.565 108 A N 0.337 123.274 122.820 0.195 0.000 1.978 108 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 108 A C 2.598 180.261 177.584 0.133 0.000 1.170 108 A CA 2.221 54.383 52.037 0.208 0.000 0.636 108 A CB -0.568 18.552 19.000 0.199 0.000 0.810 108 A HN 0.320 nan 8.150 nan 0.000 0.448 109 S N -0.478 115.268 115.700 0.076 0.000 2.547 109 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 109 S C 1.637 176.233 174.600 -0.006 0.000 0.980 109 S CA 0.878 59.112 58.200 0.056 0.000 0.941 109 S CB -0.181 63.050 63.200 0.052 0.000 0.763 109 S HN 0.608 nan 8.310 nan 0.000 0.532 110 K N 0.501 120.829 120.400 -0.120 0.000 2.209 110 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 110 K C 1.609 178.082 176.600 -0.212 0.000 1.048 110 K CA 0.951 57.100 56.287 -0.231 0.000 0.940 110 K CB -0.204 32.031 32.500 -0.442 0.000 0.729 110 K HN 0.484 nan 8.250 nan 0.000 0.451 111 H N 0.745 119.813 119.070 -0.004 0.000 2.357 111 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 111 H C 2.191 177.630 175.328 0.184 0.000 1.082 111 H CA 0.974 57.129 56.048 0.179 0.000 1.342 111 H CB 0.068 29.954 29.762 0.208 0.000 1.389 111 H HN 0.091 nan 8.280 nan 0.000 0.511 112 I N 1.214 121.900 120.570 0.193 0.000 2.179 112 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 112 I C 2.260 178.430 176.117 0.087 0.000 1.088 112 I CA 1.161 62.537 61.300 0.127 0.000 1.357 112 I CB -1.048 37.003 38.000 0.086 0.000 1.051 112 I HN 0.276 nan 8.210 nan 0.000 0.409 113 Q N 0.491 120.314 119.800 0.039 0.000 2.181 113 Q HA -0.118 4.222 4.340 -0.000 0.000 0.205 113 Q C 2.068 178.069 176.000 0.000 0.000 0.980 113 Q CA 1.654 57.460 55.803 0.005 0.000 0.862 113 Q CB -0.200 28.517 28.738 -0.034 0.000 0.905 113 Q HN 0.546 nan 8.270 nan 0.000 0.429 114 A N -0.507 122.320 122.820 0.012 0.000 2.238 114 A HA 0.311 4.631 4.320 -0.000 0.000 0.208 114 A C 1.402 179.043 177.584 0.095 0.000 1.177 114 A CA 0.864 52.887 52.037 -0.024 0.000 0.804 114 A CB -0.027 18.873 19.000 -0.167 0.000 0.823 114 A HN 0.468 nan 8.150 nan 0.000 0.482 115 G N -2.280 106.610 108.800 0.150 0.000 2.284 115 G HA2 0.172 4.132 3.960 -0.000 0.000 0.201 115 G HA3 0.172 4.132 3.960 -0.000 0.000 0.201 115 G C 0.482 175.492 174.900 0.183 0.000 0.998 115 G CA 0.011 45.211 45.100 0.167 0.000 0.651 115 G HN 1.421 nan 8.290 nan 0.000 0.489 116 A N 0.260 123.213 122.820 0.222 0.000 2.332 116 A HA 0.731 5.050 4.320 -0.000 0.000 0.258 116 A C 1.189 178.810 177.584 0.061 0.000 1.087 116 A CA 0.961 53.036 52.037 0.063 0.000 0.802 116 A CB 0.463 19.427 19.000 -0.060 0.000 1.042 116 A HN 0.306 nan 8.150 nan 0.000 0.489 117 K N -0.196 120.222 120.400 0.029 0.000 2.244 117 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 117 K C 0.446 177.078 176.600 0.052 0.000 1.052 117 K CA 0.852 57.173 56.287 0.057 0.000 0.980 117 K CB 0.236 32.782 32.500 0.078 0.000 0.838 117 K HN 0.626 nan 8.250 nan 0.000 0.481 118 K N 0.978 121.392 120.400 0.024 0.000 2.498 118 K HA 0.303 4.623 4.320 -0.000 0.000 0.254 118 K C -1.892 174.695 176.600 -0.022 0.000 0.933 118 K CA -0.668 55.629 56.287 0.017 0.000 0.806 118 K CB 2.557 35.073 32.500 0.026 0.000 1.301 118 K HN -0.125 nan 8.250 nan 0.000 0.432 119 V N 5.041 124.956 119.914 0.002 0.000 2.604 119 V HA 0.647 4.766 4.120 -0.000 0.000 0.305 119 V C -1.859 174.227 176.094 -0.014 0.000 1.043 119 V CA -0.902 61.376 62.300 -0.036 0.000 0.888 119 V CB 1.626 33.461 31.823 0.020 0.000 0.995 119 V HN 0.718 nan 8.190 nan 0.000 0.429 120 L N 7.790 128.973 121.223 -0.067 0.000 2.295 120 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 120 L C -0.496 176.352 176.870 -0.037 0.000 1.018 120 L CA -0.209 54.603 54.840 -0.047 0.000 0.841 120 L CB 0.808 42.805 42.059 -0.103 0.000 1.218 120 L HN 0.659 nan 8.230 nan 0.000 0.424 121 I N 4.450 125.033 120.570 0.021 0.000 2.452 121 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 121 I C 0.863 177.021 176.117 0.070 0.000 1.079 121 I CA -0.046 61.284 61.300 0.050 0.000 1.387 121 I CB 1.113 39.153 38.000 0.066 0.000 1.404 121 I HN 0.743 nan 8.210 nan 0.000 0.522 122 T N 3.162 117.770 114.554 0.089 0.000 3.467 122 T HA 0.637 4.987 4.350 -0.000 0.000 0.232 122 T C 0.043 174.891 174.700 0.246 0.000 0.876 122 T CA -0.399 61.828 62.100 0.212 0.000 0.939 122 T CB -0.362 68.634 68.868 0.214 0.000 1.165 122 T HN 0.736 nan 8.240 nan 0.000 0.615 123 A N 0.962 123.881 122.820 0.166 0.000 2.515 123 A HA 0.728 5.048 4.320 -0.000 0.000 0.292 123 A C -3.241 174.376 177.584 0.054 0.000 1.065 123 A CA -1.649 50.433 52.037 0.074 0.000 0.641 123 A CB 0.259 19.276 19.000 0.028 0.000 1.306 123 A HN 0.229 nan 8.150 nan 0.000 0.441 124 P HA 0.370 nan 4.420 nan 0.000 0.269 124 P C 0.231 177.527 177.300 -0.007 0.000 1.209 124 P CA 0.486 63.584 63.100 -0.004 0.000 0.776 124 P CB 0.723 32.410 31.700 -0.022 0.000 0.876 125 G N 1.650 110.435 108.800 -0.025 0.000 2.390 125 G HA2 0.399 4.359 3.960 -0.000 0.000 0.270 125 G HA3 0.399 4.359 3.960 -0.000 0.000 0.270 125 G C -0.657 174.229 174.900 -0.024 0.000 1.211 125 G CA -0.118 44.969 45.100 -0.022 0.000 0.842 125 G HN 0.243 nan 8.290 nan 0.000 0.519 126 K N 1.171 121.566 120.400 -0.009 0.000 2.185 126 K HA 0.653 4.973 4.320 -0.000 0.000 0.269 126 K C 0.415 177.012 176.600 -0.006 0.000 0.987 126 K CA 0.889 57.170 56.287 -0.010 0.000 0.865 126 K CB 0.904 33.401 32.500 -0.006 0.000 1.090 126 K HN 1.587 nan 8.250 nan 0.000 0.450 127 A N 2.077 124.890 122.820 -0.011 0.000 6.310 127 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 127 A C -0.642 176.936 177.584 -0.011 0.000 2.390 127 A CA 0.070 52.103 52.037 -0.006 0.000 0.691 127 A CB -1.163 17.840 19.000 0.005 0.000 0.836 127 A HN 0.640 nan 8.150 nan 0.000 0.346 128 E N -0.060 120.140 120.200 0.001 0.000 2.369 128 E HA 0.484 4.834 4.350 -0.000 0.000 0.255 128 E C 1.396 178.009 176.600 0.020 0.000 1.172 128 E CA 0.941 57.346 56.400 0.008 0.000 0.932 128 E CB 0.534 30.248 29.700 0.023 0.000 1.040 128 E HN 2.409 nan 8.360 nan 0.000 0.454 129 G N -0.624 108.204 108.800 0.047 0.000 2.258 129 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.233 129 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.233 129 G C 0.220 175.150 174.900 0.050 0.000 1.006 129 G CA 0.242 45.404 45.100 0.103 0.000 0.620 129 G HN 0.648 nan 8.290 nan 0.000 0.511 130 V N 0.448 120.270 119.914 -0.154 0.000 2.612 130 V HA 0.917 5.037 4.120 -0.000 0.000 0.301 130 V C 0.641 176.217 176.094 -0.864 0.000 1.046 130 V CA 0.238 62.343 62.300 -0.325 0.000 0.946 130 V CB 1.638 33.369 31.823 -0.153 0.000 1.003 130 V HN 1.369 nan 8.190 nan 0.000 0.459 131 G N 2.908 110.977 108.800 -1.218 0.000 2.372 131 G HA2 0.558 4.518 3.960 -0.000 0.000 0.283 131 G HA3 0.558 4.518 3.960 -0.000 0.000 0.283 131 G C -0.285 174.205 174.900 -0.682 0.000 1.177 131 G CA -0.328 43.951 45.100 -1.369 0.000 0.842 131 G HN 0.954 nan 8.290 nan 0.000 0.503 132 T N 1.328 115.402 114.554 -0.801 0.000 2.829 132 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 132 T C -1.312 172.898 174.700 -0.816 0.000 0.999 132 T CA -0.029 61.737 62.100 -0.557 0.000 0.983 132 T CB 0.956 69.634 68.868 -0.316 0.000 0.968 132 T HN 0.412 nan 8.240 nan 0.000 0.446 133 Y N 0.406 120.708 120.300 0.003 0.000 2.492 133 Y HA 0.613 5.163 4.550 -0.000 0.000 0.346 133 Y C -0.553 175.349 175.900 0.004 0.000 0.997 133 Y CA -1.231 56.884 58.100 0.025 0.000 1.025 133 Y CB 1.777 40.272 38.460 0.059 0.000 1.263 133 Y HN 0.303 nan 8.280 nan 0.000 0.454 134 V N 4.942 124.941 119.914 0.142 0.000 2.380 134 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 134 V C -0.303 175.834 176.094 0.072 0.000 1.015 134 V CA -0.861 61.486 62.300 0.078 0.000 0.834 134 V CB 1.021 32.870 31.823 0.044 0.000 1.009 134 V HN 0.569 nan 8.190 nan 0.000 0.428 135 I N 4.332 124.927 120.570 0.041 0.000 2.906 135 I HA 0.121 4.290 4.170 -0.000 0.000 0.302 135 I C 1.583 177.715 176.117 0.025 0.000 1.220 135 I CA 1.750 63.061 61.300 0.019 0.000 1.441 135 I CB -0.476 37.514 38.000 -0.017 0.000 1.336 135 I HN 0.977 nan 8.210 nan 0.000 0.565 136 G N 4.178 112.996 108.800 0.029 0.000 2.199 136 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 136 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 136 G C 0.636 175.558 174.900 0.038 0.000 0.982 136 G CA 0.349 45.467 45.100 0.030 0.000 0.632 136 G HN 0.470 nan 8.290 nan 0.000 0.529 137 V N 0.628 120.571 119.914 0.049 0.000 3.001 137 V HA 0.226 4.346 4.120 -0.000 0.000 0.228 137 V C 1.529 177.663 176.094 0.066 0.000 1.204 137 V CA 1.592 63.922 62.300 0.050 0.000 1.247 137 V CB 0.251 32.097 31.823 0.040 0.000 1.093 137 V HN 0.637 nan 8.190 nan 0.000 0.504 138 N N 0.079 118.836 118.700 0.095 0.000 2.365 138 N HA -0.011 4.729 4.740 -0.000 0.000 0.257 138 N C 0.501 176.139 175.510 0.213 0.000 1.287 138 N CA 0.446 53.575 53.050 0.131 0.000 0.882 138 N CB -0.079 38.475 38.487 0.113 0.000 1.250 138 N HN 0.492 nan 8.380 nan 0.000 0.507 139 D N 0.517 121.014 120.400 0.162 0.000 2.264 139 D HA -0.133 4.506 4.640 -0.000 0.000 0.208 139 D C 1.229 177.612 176.300 0.138 0.000 0.966 139 D CA 0.977 55.066 54.000 0.148 0.000 0.864 139 D CB -0.542 40.287 40.800 0.048 0.000 0.933 139 D HN 0.325 nan 8.370 nan 0.000 0.499 140 S N -0.259 115.511 115.700 0.116 0.000 2.555 140 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 140 S C 1.548 176.224 174.600 0.128 0.000 0.978 140 S CA 0.298 58.559 58.200 0.101 0.000 0.934 140 S CB -0.279 62.964 63.200 0.070 0.000 0.766 140 S HN 0.294 nan 8.310 nan 0.000 0.533 141 E N 0.068 120.377 120.200 0.182 0.000 2.465 141 E HA 0.129 4.479 4.350 -0.000 0.000 0.191 141 E C -0.744 176.014 176.600 0.264 0.000 1.053 141 E CA -0.461 56.058 56.400 0.198 0.000 0.869 141 E CB 0.183 30.006 29.700 0.205 0.000 0.977 141 E HN 0.667 nan 8.360 nan 0.000 0.483 142 Y N 1.261 121.615 120.300 0.090 0.000 2.359 142 Y HA 0.195 4.745 4.550 -0.000 0.000 0.334 142 Y C -0.433 175.453 175.900 -0.023 0.000 1.058 142 Y CA -0.080 57.968 58.100 -0.086 0.000 1.244 142 Y CB 0.393 38.630 38.460 -0.371 0.000 1.187 142 Y HN -0.225 nan 8.280 nan 0.000 0.510 143 R N 5.106 125.181 120.500 -0.708 0.000 2.575 143 R HA 0.097 4.437 4.340 -0.000 0.000 0.293 143 R C 0.983 176.866 176.300 -0.695 0.000 0.983 143 R CA -0.619 55.215 56.100 -0.444 0.000 0.887 143 R CB 0.960 31.144 30.300 -0.193 0.000 1.184 143 R HN 0.925 nan 8.270 nan 0.000 0.445 144 H N 3.088 121.907 119.070 -0.418 0.000 2.353 144 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 144 H C 0.776 175.999 175.328 -0.176 0.000 1.103 144 H CA 2.384 58.289 56.048 -0.238 0.000 1.293 144 H CB 0.690 30.436 29.762 -0.028 0.000 1.372 144 H HN 0.549 nan 8.280 nan 0.000 0.501 145 E N 0.452 120.563 120.200 -0.147 0.000 2.489 145 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 145 E C 1.347 177.794 176.600 -0.255 0.000 1.057 145 E CA 0.235 56.538 56.400 -0.161 0.000 0.866 145 E CB -0.316 29.375 29.700 -0.015 0.000 0.916 145 E HN 0.426 nan 8.360 nan 0.000 0.500 146 D N 0.352 120.565 120.400 -0.312 0.000 2.092 146 D HA -0.052 4.588 4.640 -0.000 0.000 0.193 146 D C -0.171 175.616 176.300 -0.855 0.000 0.994 146 D CA 1.158 54.853 54.000 -0.508 0.000 0.828 146 D CB 0.049 40.685 40.800 -0.273 0.000 0.963 146 D HN 0.193 nan 8.370 nan 0.000 0.450 147 F N -2.130 117.770 119.950 -0.084 0.000 2.591 147 F HA 0.509 5.036 4.527 -0.000 0.000 0.309 147 F C 0.691 176.456 175.800 -0.059 0.000 1.098 147 F CA -0.958 57.021 58.000 -0.036 0.000 0.937 147 F CB 1.942 40.960 39.000 0.029 0.000 1.250 147 F HN -0.254 nan 8.300 nan 0.000 0.447 148 A N 1.020 123.927 122.820 0.145 0.000 2.081 148 A HA 0.379 4.699 4.320 -0.000 0.000 0.214 148 A C 0.140 177.791 177.584 0.111 0.000 1.158 148 A CA 0.516 52.598 52.037 0.074 0.000 0.724 148 A CB 0.046 19.080 19.000 0.057 0.000 0.826 148 A HN 0.397 nan 8.150 nan 0.000 0.463 149 V N 2.381 122.394 119.914 0.167 0.000 2.350 149 V HA 0.425 4.545 4.120 -0.000 0.000 0.285 149 V C -0.317 175.843 176.094 0.110 0.000 1.014 149 V CA -0.470 61.904 62.300 0.123 0.000 0.831 149 V CB 0.797 32.683 31.823 0.104 0.000 1.000 149 V HN 0.457 nan 8.190 nan 0.000 0.433 150 I N 1.886 122.524 120.570 0.113 0.000 2.910 150 I HA 0.946 5.116 4.170 -0.000 0.000 0.310 150 I C -0.204 175.959 176.117 0.076 0.000 1.043 150 I CA -0.495 60.887 61.300 0.137 0.000 1.053 150 I CB 2.384 40.578 38.000 0.323 0.000 1.242 150 I HN 0.498 nan 8.210 nan 0.000 0.452 151 S N 1.616 117.354 115.700 0.065 0.000 2.541 151 S HA 0.382 4.851 4.470 -0.000 0.000 0.280 151 S C -0.316 174.332 174.600 0.081 0.000 1.112 151 S CA -0.675 57.551 58.200 0.044 0.000 0.925 151 S CB 1.555 64.744 63.200 -0.018 0.000 1.067 151 S HN 0.810 nan 8.310 nan 0.000 0.479 152 N N 2.827 121.584 118.700 0.095 0.000 2.268 152 N HA 0.485 5.224 4.740 -0.000 0.000 0.204 152 N C 0.437 176.052 175.510 0.175 0.000 1.124 152 N CA 0.795 53.901 53.050 0.093 0.000 0.838 152 N CB 0.113 38.580 38.487 -0.033 0.000 0.994 152 N HN 1.085 nan 8.380 nan 0.000 0.489 153 A N -0.758 122.143 122.820 0.134 0.000 6.507 153 A HA -0.160 4.160 4.320 -0.000 0.000 0.242 153 A C 0.376 178.060 177.584 0.167 0.000 2.201 153 A CA 0.501 52.602 52.037 0.107 0.000 0.699 153 A CB -2.042 16.998 19.000 0.066 0.000 0.971 153 A HN 0.776 nan 8.150 nan 0.000 0.369 154 S N -1.315 114.415 115.700 0.050 0.000 2.693 154 S HA 0.483 4.953 4.470 -0.000 0.000 0.276 154 S C 1.523 176.076 174.600 -0.078 0.000 1.192 154 S CA 0.090 58.240 58.200 -0.083 0.000 0.994 154 S CB 0.797 63.949 63.200 -0.079 0.000 1.012 154 S HN 2.248 nan 8.310 nan 0.000 0.550 155 C N 0.046 119.196 119.300 -0.249 0.000 2.429 155 C HA -0.018 4.441 4.460 -0.000 0.000 0.277 155 C C 2.646 177.617 174.990 -0.032 0.000 1.262 155 C CA 1.048 60.055 59.018 -0.018 0.000 1.733 155 C CB -2.340 25.477 27.740 0.129 0.000 2.010 155 C HN 0.920 nan 8.230 nan 0.000 0.483 156 T N 1.410 115.974 114.554 0.016 0.000 2.746 156 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 156 T C 1.841 176.434 174.700 -0.179 0.000 1.039 156 T CA 2.373 64.403 62.100 -0.117 0.000 1.142 156 T CB -0.737 68.173 68.868 0.070 0.000 0.866 156 T HN 0.675 nan 8.240 nan 0.000 0.444 157 T N 1.832 116.338 114.554 -0.080 0.000 2.833 157 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 157 T C 1.925 176.589 174.700 -0.059 0.000 1.054 157 T CA 1.052 63.116 62.100 -0.060 0.000 1.135 157 T CB -0.383 68.471 68.868 -0.023 0.000 0.869 157 T HN 0.352 nan 8.240 nan 0.000 0.466 158 N N -0.265 118.412 118.700 -0.038 0.000 2.396 158 N HA -0.016 4.723 4.740 -0.000 0.000 0.180 158 N C 1.885 177.336 175.510 -0.098 0.000 1.028 158 N CA 0.516 53.561 53.050 -0.009 0.000 0.893 158 N CB -0.158 38.396 38.487 0.112 0.000 0.967 158 N HN 0.398 nan 8.380 nan 0.000 0.440 159 C N -0.779 118.357 119.300 -0.273 0.000 2.507 159 C HA 0.244 4.704 4.460 -0.000 0.000 0.280 159 C C 2.359 177.227 174.990 -0.203 0.000 1.345 159 C CA -0.124 58.690 59.018 -0.340 0.000 1.736 159 C CB -1.053 26.163 27.740 -0.872 0.000 2.060 159 C HN 0.441 nan 8.230 nan 0.000 0.498 160 L N 2.354 123.462 121.223 -0.191 0.000 2.027 160 L HA 0.168 4.508 4.340 -0.000 0.000 0.206 160 L C 2.674 179.510 176.870 -0.056 0.000 1.074 160 L CA 2.604 57.382 54.840 -0.104 0.000 0.745 160 L CB -1.082 40.923 42.059 -0.090 0.000 0.898 160 L HN 0.349 nan 8.230 nan 0.000 0.433 161 A N 0.139 122.930 122.820 -0.049 0.000 1.892 161 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 161 A C 0.118 177.701 177.584 -0.001 0.000 1.188 161 A CA 2.148 54.173 52.037 -0.021 0.000 0.631 161 A CB -2.133 16.858 19.000 -0.014 0.000 0.822 161 A HN 0.459 nan 8.150 nan 0.000 0.447 162 P HA -0.074 nan 4.420 nan 0.000 0.217 162 P C 1.525 178.844 177.300 0.031 0.000 1.150 162 P CA 1.065 64.176 63.100 0.019 0.000 0.832 162 P CB -0.057 31.654 31.700 0.018 0.000 0.787 163 V N -0.196 119.732 119.914 0.022 0.000 2.548 163 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 163 V C 2.370 178.498 176.094 0.057 0.000 1.055 163 V CA 2.024 64.348 62.300 0.041 0.000 1.065 163 V CB -1.540 30.296 31.823 0.022 0.000 0.681 163 V HN 0.088 nan 8.190 nan 0.000 0.462 164 A N -0.426 122.418 122.820 0.040 0.000 1.897 164 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 164 A C 2.334 179.975 177.584 0.096 0.000 1.181 164 A CA 1.829 53.899 52.037 0.054 0.000 0.620 164 A CB -0.403 18.605 19.000 0.013 0.000 0.821 164 A HN 0.455 nan 8.150 nan 0.000 0.443 165 K N -0.034 120.411 120.400 0.075 0.000 2.009 165 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 165 K C 1.901 178.559 176.600 0.096 0.000 1.049 165 K CA 1.920 58.262 56.287 0.092 0.000 0.929 165 K CB -0.371 32.164 32.500 0.059 0.000 0.714 165 K HN 0.252 nan 8.250 nan 0.000 0.440 166 V N 1.612 121.573 119.914 0.077 0.000 2.287 166 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 166 V C 2.407 178.562 176.094 0.102 0.000 1.053 166 V CA 1.352 63.692 62.300 0.066 0.000 1.027 166 V CB -0.433 31.433 31.823 0.073 0.000 0.646 166 V HN 0.268 nan 8.190 nan 0.000 0.447 167 L N -0.459 120.869 121.223 0.175 0.000 2.056 167 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 167 L C 2.415 179.451 176.870 0.278 0.000 1.078 167 L CA 2.024 57.046 54.840 0.302 0.000 0.749 167 L CB -1.400 40.800 42.059 0.234 0.000 0.901 167 L HN 0.476 nan 8.230 nan 0.000 0.433 168 H N -0.292 118.836 119.070 0.097 0.000 2.326 168 H HA -0.120 4.436 4.556 -0.000 0.000 0.301 168 H C 1.793 177.128 175.328 0.011 0.000 1.081 168 H CA 1.776 57.862 56.048 0.063 0.000 1.334 168 H CB 0.048 29.832 29.762 0.037 0.000 1.385 168 H HN 0.255 nan 8.280 nan 0.000 0.504 169 D N -0.195 120.155 120.400 -0.084 0.000 2.123 169 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 169 D C 1.596 177.733 176.300 -0.272 0.000 0.992 169 D CA 1.158 55.051 54.000 -0.178 0.000 0.833 169 D CB -0.192 40.556 40.800 -0.088 0.000 0.954 169 D HN 0.503 nan 8.370 nan 0.000 0.455 170 N N -0.992 117.495 118.700 -0.355 0.000 2.415 170 N HA 0.005 4.745 4.740 -0.000 0.000 0.176 170 N C 0.665 175.559 175.510 -1.026 0.000 1.042 170 N CA 0.487 53.081 53.050 -0.759 0.000 0.902 170 N CB 0.370 38.225 38.487 -1.053 0.000 0.986 170 N HN 0.230 nan 8.380 nan 0.000 0.447 171 F N -0.522 119.396 119.950 -0.054 0.000 2.880 171 F HA 0.334 4.861 4.527 -0.000 0.000 0.346 171 F C 0.882 176.654 175.800 -0.047 0.000 1.054 171 F CA -0.227 57.752 58.000 -0.036 0.000 1.151 171 F CB 0.381 39.379 39.000 -0.004 0.000 1.066 171 F HN -0.180 nan 8.300 nan 0.000 0.566 172 G N 2.680 111.494 108.800 0.024 0.000 3.414 172 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.504 172 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.504 172 G C -0.588 174.451 174.900 0.231 0.000 0.936 172 G CA -0.743 44.346 45.100 -0.018 0.000 0.748 172 G HN 0.243 nan 8.290 nan 0.000 0.408 173 I N 3.319 124.203 120.570 0.524 0.000 2.352 173 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 173 I C 1.730 177.950 176.117 0.172 0.000 1.036 173 I CA -0.747 60.723 61.300 0.283 0.000 1.336 173 I CB 0.938 39.050 38.000 0.187 0.000 1.407 173 I HN 0.482 nan 8.210 nan 0.000 0.497 174 I N 5.584 126.215 120.570 0.102 0.000 2.385 174 I HA -0.013 4.157 4.170 -0.000 0.000 0.244 174 I C 0.667 176.802 176.117 0.030 0.000 1.089 174 I CA 0.854 62.192 61.300 0.063 0.000 1.410 174 I CB -0.031 37.998 38.000 0.049 0.000 1.117 174 I HN 0.613 nan 8.210 nan 0.000 0.429 175 K N 0.101 120.514 120.400 0.021 0.000 2.607 175 K HA 0.711 5.031 4.320 -0.000 0.000 0.287 175 K C -0.906 175.696 176.600 0.002 0.000 0.996 175 K CA -0.968 55.321 56.287 0.003 0.000 0.876 175 K CB 1.983 34.483 32.500 0.001 0.000 1.496 175 K HN 0.047 nan 8.250 nan 0.000 0.415 176 G N -0.203 108.593 108.800 -0.007 0.000 2.559 176 G HA2 0.560 4.519 3.960 -0.000 0.000 0.291 176 G HA3 0.560 4.519 3.960 -0.000 0.000 0.291 176 G C -1.754 173.138 174.900 -0.014 0.000 1.424 176 G CA -0.474 44.621 45.100 -0.008 0.000 0.786 176 G HN 0.563 nan 8.290 nan 0.000 0.485 177 T N -0.755 113.790 114.554 -0.015 0.000 2.900 177 T HA 0.691 5.040 4.350 -0.000 0.000 0.303 177 T C -0.808 173.880 174.700 -0.019 0.000 1.142 177 T CA -0.378 61.712 62.100 -0.017 0.000 1.007 177 T CB 1.441 70.300 68.868 -0.015 0.000 1.156 177 T HN 1.316 nan 8.240 nan 0.000 0.490 178 M N 1.336 120.924 119.600 -0.019 0.000 2.484 178 M HA 0.802 5.282 4.480 -0.000 0.000 0.289 178 M C -1.379 174.912 176.300 -0.014 0.000 1.206 178 M CA -0.242 55.046 55.300 -0.019 0.000 0.892 178 M CB 2.074 34.661 32.600 -0.021 0.000 1.712 178 M HN 0.349 nan 8.290 nan 0.000 0.462 179 T N 1.184 115.730 114.554 -0.013 0.000 2.881 179 T HA 0.637 4.986 4.350 -0.000 0.000 0.290 179 T C -1.184 173.522 174.700 0.010 0.000 1.000 179 T CA -0.600 61.497 62.100 -0.005 0.000 0.978 179 T CB 1.728 70.588 68.868 -0.013 0.000 0.997 179 T HN 0.838 nan 8.240 nan 0.000 0.443 180 T N 2.080 116.659 114.554 0.042 0.000 2.771 180 T HA 0.457 4.807 4.350 -0.000 0.000 0.281 180 T C -0.315 174.435 174.700 0.083 0.000 0.982 180 T CA -0.383 61.774 62.100 0.096 0.000 0.978 180 T CB 0.486 69.477 68.868 0.205 0.000 0.930 180 T HN 0.483 nan 8.240 nan 0.000 0.447 181 T N 6.154 120.729 114.554 0.035 0.000 2.811 181 T HA 0.261 4.611 4.350 -0.000 0.000 0.309 181 T C -0.520 174.191 174.700 0.019 0.000 1.005 181 T CA -0.395 61.716 62.100 0.017 0.000 0.955 181 T CB -0.268 68.578 68.868 -0.038 0.000 0.970 181 T HN 0.566 nan 8.240 nan 0.000 0.496 182 H N 1.883 120.932 119.070 -0.037 0.000 2.472 182 H HA 0.430 4.986 4.556 -0.000 0.000 0.338 182 H C 0.027 175.312 175.328 -0.071 0.000 1.133 182 H CA -0.442 55.569 56.048 -0.061 0.000 1.216 182 H CB 1.511 31.264 29.762 -0.016 0.000 1.497 182 H HN 0.458 nan 8.280 nan 0.000 0.500 183 S N 3.167 118.732 115.700 -0.226 0.000 2.584 183 S HA 0.054 4.524 4.470 -0.000 0.000 0.270 183 S C -0.387 174.229 174.600 0.025 0.000 1.346 183 S CA -0.468 57.603 58.200 -0.215 0.000 1.018 183 S CB 0.088 63.069 63.200 -0.365 0.000 0.899 183 S HN 0.468 nan 8.310 nan 0.000 0.542 184 Y N 0.146 120.503 120.300 0.094 0.000 2.330 184 Y HA 0.582 5.132 4.550 -0.000 0.000 0.341 184 Y C 0.761 176.717 175.900 0.094 0.000 1.278 184 Y CA -0.900 57.254 58.100 0.089 0.000 1.453 184 Y CB -0.409 38.076 38.460 0.043 0.000 1.342 184 Y HN 0.638 nan 8.280 nan 0.000 0.590 185 T N -2.141 112.606 114.554 0.321 0.000 2.838 185 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 185 T C 0.187 174.987 174.700 0.166 0.000 1.113 185 T CA -1.023 61.208 62.100 0.218 0.000 1.008 185 T CB 0.918 69.869 68.868 0.139 0.000 1.259 185 T HN 0.711 nan 8.240 nan 0.000 0.520 186 L N 0.427 121.725 121.223 0.124 0.000 2.549 186 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 186 L C 1.903 178.822 176.870 0.081 0.000 1.162 186 L CA 1.119 56.013 54.840 0.089 0.000 0.834 186 L CB -0.448 41.656 42.059 0.075 0.000 0.947 186 L HN 0.804 nan 8.230 nan 0.000 0.452 187 D N -1.118 119.336 120.400 0.090 0.000 2.355 187 D HA -0.044 4.596 4.640 -0.000 0.000 0.218 187 D C 0.833 177.231 176.300 0.164 0.000 1.004 187 D CA 0.311 54.385 54.000 0.123 0.000 0.880 187 D CB 0.403 41.267 40.800 0.107 0.000 0.911 187 D HN 0.304 nan 8.370 nan 0.000 0.528 188 Q N -0.088 119.762 119.800 0.083 0.000 2.204 188 Q HA 0.496 4.836 4.340 -0.000 0.000 0.254 188 Q C -0.568 175.445 176.000 0.022 0.000 0.981 188 Q CA -0.931 54.882 55.803 0.016 0.000 0.897 188 Q CB 1.708 30.447 28.738 0.001 0.000 1.273 188 Q HN -0.084 nan 8.270 nan 0.000 0.464 189 R N 0.559 121.054 120.500 -0.009 0.000 2.346 189 R HA 0.198 4.538 4.340 -0.000 0.000 0.311 189 R C 0.755 177.013 176.300 -0.070 0.000 0.983 189 R CA -0.051 56.043 56.100 -0.010 0.000 0.880 189 R CB 0.623 30.935 30.300 0.021 0.000 1.100 189 R HN 0.567 nan 8.270 nan 0.000 0.453 190 I N 2.191 122.716 120.570 -0.077 0.000 2.286 190 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 190 I C 0.418 176.485 176.117 -0.084 0.000 1.115 190 I CA 1.274 62.507 61.300 -0.113 0.000 1.392 190 I CB -0.473 37.476 38.000 -0.085 0.000 1.065 190 I HN 0.250 nan 8.210 nan 0.000 0.418 191 L N -0.353 120.839 121.223 -0.050 0.000 2.327 191 L HA 0.422 4.762 4.340 -0.000 0.000 0.258 191 L C -0.908 175.947 176.870 -0.025 0.000 1.024 191 L CA -1.190 53.628 54.840 -0.037 0.000 0.825 191 L CB 1.323 43.367 42.059 -0.026 0.000 1.386 191 L HN -0.163 nan 8.230 nan 0.000 0.417 192 D N 2.188 122.576 120.400 -0.019 0.000 2.455 192 D HA 0.333 4.973 4.640 -0.000 0.000 0.265 192 D C -0.229 176.071 176.300 -0.001 0.000 1.284 192 D CA 0.684 54.678 54.000 -0.011 0.000 0.944 192 D CB 0.574 41.369 40.800 -0.009 0.000 1.121 192 D HN 0.598 nan 8.370 nan 0.000 0.525 193 A N 1.916 124.742 122.820 0.010 0.000 2.572 193 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 193 A C 0.152 177.764 177.584 0.047 0.000 1.072 193 A CA -0.829 51.221 52.037 0.022 0.000 0.691 193 A CB 1.210 20.223 19.000 0.021 0.000 1.291 193 A HN 0.425 nan 8.150 nan 0.000 0.404 194 S N 1.423 117.147 115.700 0.040 0.000 2.560 194 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 194 S C -0.007 174.659 174.600 0.109 0.000 1.350 194 S CA 0.477 58.709 58.200 0.054 0.000 1.024 194 S CB 0.221 63.434 63.200 0.022 0.000 0.864 194 S HN 1.278 nan 8.310 nan 0.000 0.536 195 H N 0.733 119.795 119.070 -0.013 0.000 3.060 195 H HA 0.242 4.798 4.556 -0.000 0.000 0.330 195 H C 0.198 175.517 175.328 -0.015 0.000 1.305 195 H CA -0.614 55.426 56.048 -0.015 0.000 1.209 195 H CB 1.080 30.832 29.762 -0.015 0.000 1.913 195 H HN 0.603 nan 8.280 nan 0.000 0.534 196 R N 0.578 121.072 120.500 -0.011 0.000 2.105 196 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 196 R C 0.305 176.701 176.300 0.160 0.000 1.135 196 R CA 1.378 57.509 56.100 0.051 0.000 0.967 196 R CB -0.343 29.952 30.300 -0.009 0.000 0.861 196 R HN 0.356 nan 8.270 nan 0.000 0.442 197 D N 0.302 120.928 120.400 0.377 0.000 2.412 197 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 197 D C 0.583 176.912 176.300 0.048 0.000 1.093 197 D CA -0.468 53.622 54.000 0.151 0.000 0.850 197 D CB 0.734 41.580 40.800 0.077 0.000 1.046 197 D HN -0.193 nan 8.370 nan 0.000 0.507 198 L N 3.696 124.938 121.223 0.031 0.000 2.351 198 L HA -0.109 4.231 4.340 -0.000 0.000 0.220 198 L C 2.172 179.023 176.870 -0.032 0.000 1.127 198 L CA 1.386 56.231 54.840 0.007 0.000 0.786 198 L CB -0.568 41.495 42.059 0.007 0.000 0.914 198 L HN 0.437 nan 8.230 nan 0.000 0.443 199 R N -1.371 119.093 120.500 -0.061 0.000 2.090 199 R HA 0.082 4.422 4.340 -0.000 0.000 0.219 199 R C 2.067 178.284 176.300 -0.138 0.000 1.100 199 R CA 0.325 56.379 56.100 -0.077 0.000 0.991 199 R CB -0.125 30.139 30.300 -0.060 0.000 0.893 199 R HN 0.210 nan 8.270 nan 0.000 0.443 200 R N 0.462 120.803 120.500 -0.265 0.000 2.328 200 R HA 0.044 4.383 4.340 -0.000 0.000 0.207 200 R C 1.616 177.677 176.300 -0.398 0.000 1.056 200 R CA 0.766 56.599 56.100 -0.446 0.000 1.016 200 R CB 0.048 29.787 30.300 -0.935 0.000 0.872 200 R HN 0.175 nan 8.270 nan 0.000 0.471 201 A N 1.026 123.722 122.820 -0.206 0.000 2.169 201 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 201 A C 0.571 178.133 177.584 -0.037 0.000 1.153 201 A CA 0.349 52.362 52.037 -0.040 0.000 0.756 201 A CB 0.166 19.185 19.000 0.031 0.000 0.813 201 A HN 0.000 nan 8.150 nan 0.000 0.471 202 R N 0.213 120.677 120.500 -0.060 0.000 2.297 202 R HA 0.490 4.830 4.340 -0.000 0.000 0.308 202 R C 0.140 176.409 176.300 -0.051 0.000 1.029 202 R CA 0.042 56.116 56.100 -0.044 0.000 0.929 202 R CB 0.167 30.445 30.300 -0.038 0.000 1.046 202 R HN 0.223 nan 8.270 nan 0.000 0.461 203 A N 2.551 125.344 122.820 -0.046 0.000 2.550 203 A HA -0.002 4.318 4.320 -0.000 0.000 0.273 203 A C 1.531 179.068 177.584 -0.078 0.000 1.017 203 A CA 0.904 52.904 52.037 -0.063 0.000 0.910 203 A CB -0.281 18.690 19.000 -0.049 0.000 0.891 203 A HN 0.894 nan 8.150 nan 0.000 0.507 204 A N 3.462 126.204 122.820 -0.131 0.000 1.908 204 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 204 A C 2.265 179.773 177.584 -0.127 0.000 1.181 204 A CA 2.060 54.005 52.037 -0.153 0.000 0.627 204 A CB -0.604 18.212 19.000 -0.306 0.000 0.818 204 A HN 1.898 nan 8.150 nan 0.000 0.445 205 A N -0.564 122.131 122.820 -0.208 0.000 2.235 205 A HA 0.310 4.630 4.320 -0.000 0.000 0.208 205 A C 1.381 178.974 177.584 0.014 0.000 1.172 205 A CA 1.248 53.248 52.037 -0.061 0.000 0.786 205 A CB -0.501 18.437 19.000 -0.103 0.000 0.804 205 A HN 1.175 nan 8.150 nan 0.000 0.479 206 V N -3.987 115.924 119.914 -0.005 0.000 3.166 206 V HA 0.412 4.532 4.120 -0.000 0.000 0.332 206 V C -0.548 175.553 176.094 0.011 0.000 1.434 206 V CA -0.760 61.544 62.300 0.007 0.000 1.121 206 V CB -0.725 31.095 31.823 -0.005 0.000 1.062 206 V HN 0.306 nan 8.190 nan 0.000 0.489 207 N N 0.422 119.134 118.700 0.019 0.000 2.416 207 N HA 0.616 5.356 4.740 -0.000 0.000 0.276 207 N C -1.518 174.013 175.510 0.035 0.000 1.261 207 N CA -0.450 52.611 53.050 0.018 0.000 0.790 207 N CB 3.033 41.521 38.487 0.002 0.000 1.554 207 N HN 0.153 nan 8.380 nan 0.000 0.481 208 I N 1.576 122.162 120.570 0.026 0.000 2.312 208 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 208 I C -0.045 176.082 176.117 0.018 0.000 1.008 208 I CA -0.848 60.470 61.300 0.030 0.000 1.226 208 I CB 1.335 39.349 38.000 0.022 0.000 1.371 208 I HN 0.193 nan 8.210 nan 0.000 0.468 209 V N 6.366 126.292 119.914 0.020 0.000 2.378 209 V HA 0.637 4.757 4.120 -0.000 0.000 0.288 209 V C -2.778 173.312 176.094 -0.007 0.000 1.016 209 V CA -2.364 59.936 62.300 -0.001 0.000 0.840 209 V CB 1.443 33.256 31.823 -0.016 0.000 0.994 209 V HN 0.429 nan 8.190 nan 0.000 0.431 210 P HA 0.484 nan 4.420 nan 0.000 0.276 210 P C -0.436 176.846 177.300 -0.029 0.000 1.230 210 P CA 0.312 63.402 63.100 -0.016 0.000 0.776 210 P CB 1.187 32.879 31.700 -0.013 0.000 0.888 211 T N 0.668 115.204 114.554 -0.031 0.000 2.868 211 T HA 0.526 4.876 4.350 -0.000 0.000 0.306 211 T C -0.632 174.046 174.700 -0.036 0.000 1.224 211 T CA -0.487 61.588 62.100 -0.042 0.000 1.012 211 T CB 0.736 69.567 68.868 -0.062 0.000 1.221 211 T HN 0.404 nan 8.240 nan 0.000 0.499 212 T N 0.546 115.081 114.554 -0.033 0.000 2.828 212 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 212 T C 0.093 174.771 174.700 -0.037 0.000 1.019 212 T CA -0.516 61.567 62.100 -0.028 0.000 1.031 212 T CB 1.274 70.129 68.868 -0.021 0.000 1.001 212 T HN 0.680 nan 8.240 nan 0.000 0.531 213 T N -0.618 113.916 114.554 -0.033 0.000 2.933 213 T HA 0.592 4.941 4.350 -0.000 0.000 0.305 213 T C 0.894 175.575 174.700 -0.032 0.000 1.092 213 T CA -0.177 61.900 62.100 -0.038 0.000 1.008 213 T CB 1.198 70.045 68.868 -0.035 0.000 1.102 213 T HN 0.888 nan 8.240 nan 0.000 0.469 214 G N 1.468 110.247 108.800 -0.035 0.000 3.088 214 G HA2 0.400 4.360 3.960 -0.000 0.000 0.217 214 G HA3 0.400 4.360 3.960 -0.000 0.000 0.217 214 G C 1.509 176.388 174.900 -0.034 0.000 1.159 214 G CA 0.599 45.679 45.100 -0.033 0.000 0.760 214 G HN 0.941 nan 8.290 nan 0.000 0.550 215 A N 1.244 124.044 122.820 -0.034 0.000 1.948 215 A HA 0.156 4.476 4.320 -0.000 0.000 0.220 215 A C 2.707 180.269 177.584 -0.036 0.000 1.177 215 A CA 2.295 54.311 52.037 -0.035 0.000 0.636 215 A CB -0.526 18.456 19.000 -0.030 0.000 0.815 215 A HN 0.664 nan 8.150 nan 0.000 0.449 216 A N -0.473 122.327 122.820 -0.033 0.000 1.897 216 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 216 A C 2.106 179.668 177.584 -0.037 0.000 1.181 216 A CA 1.557 53.574 52.037 -0.034 0.000 0.620 216 A CB -0.346 18.637 19.000 -0.028 0.000 0.821 216 A HN 0.523 nan 8.150 nan 0.000 0.443 217 K N -0.118 120.261 120.400 -0.035 0.000 2.097 217 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 217 K C 2.182 178.757 176.600 -0.041 0.000 1.050 217 K CA 1.015 57.280 56.287 -0.036 0.000 0.938 217 K CB -0.299 32.181 32.500 -0.032 0.000 0.718 217 K HN 0.415 nan 8.250 nan 0.000 0.442 218 A N 1.497 124.292 122.820 -0.042 0.000 2.070 218 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 218 A C 2.284 179.839 177.584 -0.049 0.000 1.159 218 A CA 1.523 53.532 52.037 -0.047 0.000 0.656 218 A CB -0.790 18.184 19.000 -0.043 0.000 0.800 218 A HN 0.251 nan 8.150 nan 0.000 0.453 219 V N -1.997 117.889 119.914 -0.046 0.000 2.720 219 V HA -0.095 4.025 4.120 -0.000 0.000 0.256 219 V C 2.318 178.381 176.094 -0.051 0.000 1.082 219 V CA 1.989 64.261 62.300 -0.046 0.000 1.101 219 V CB -1.166 30.630 31.823 -0.045 0.000 0.693 219 V HN 0.538 nan 8.190 nan 0.000 0.479 220 A N 0.690 123.477 122.820 -0.055 0.000 1.940 220 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 220 A C 2.207 179.758 177.584 -0.055 0.000 1.176 220 A CA 2.169 54.173 52.037 -0.056 0.000 0.631 220 A CB -0.697 18.273 19.000 -0.051 0.000 0.814 220 A HN 0.635 nan 8.150 nan 0.000 0.446 221 L N -0.351 120.833 121.223 -0.064 0.000 2.127 221 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 221 L C 2.326 179.145 176.870 -0.085 0.000 1.089 221 L CA 1.701 56.490 54.840 -0.085 0.000 0.757 221 L CB -0.422 41.571 42.059 -0.109 0.000 0.899 221 L HN 0.501 nan 8.230 nan 0.000 0.434 222 V N -4.581 115.295 119.914 -0.062 0.000 3.661 222 V HA 0.241 4.360 4.120 -0.000 0.000 0.271 222 V C 0.969 177.054 176.094 -0.015 0.000 1.315 222 V CA -0.003 62.273 62.300 -0.039 0.000 1.072 222 V CB 0.333 32.141 31.823 -0.025 0.000 0.830 222 V HN 0.211 nan 8.190 nan 0.000 0.443 223 I N 1.080 121.634 120.570 -0.026 0.000 2.782 223 I HA 0.352 4.522 4.170 -0.000 0.000 0.279 223 I C -2.021 174.070 176.117 -0.043 0.000 1.247 223 I CA -1.595 59.691 61.300 -0.022 0.000 1.062 223 I CB 1.822 39.801 38.000 -0.034 0.000 1.421 223 I HN -0.007 nan 8.210 nan 0.000 0.558 224 P HA -0.227 nan 4.420 nan 0.000 0.218 224 P C 1.196 178.473 177.300 -0.037 0.000 1.152 224 P CA 1.461 64.544 63.100 -0.028 0.000 0.857 224 P CB 0.195 31.890 31.700 -0.008 0.000 0.787 225 E N -0.995 119.183 120.200 -0.037 0.000 2.401 225 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 225 E C 1.199 177.716 176.600 -0.139 0.000 1.023 225 E CA 0.667 57.038 56.400 -0.048 0.000 0.859 225 E CB -0.321 29.393 29.700 0.023 0.000 0.780 225 E HN 0.380 nan 8.360 nan 0.000 0.523 226 L N 0.812 121.939 121.223 -0.160 0.000 2.700 226 L HA 0.134 4.473 4.340 -0.000 0.000 0.234 226 L C 0.588 177.402 176.870 -0.094 0.000 1.156 226 L CA -0.390 54.348 54.840 -0.169 0.000 0.946 226 L CB 0.070 42.014 42.059 -0.193 0.000 1.216 226 L HN -0.142 nan 8.230 nan 0.000 0.493 227 K N 1.303 121.662 120.400 -0.067 0.000 2.489 227 K HA 0.163 4.482 4.320 -0.000 0.000 0.278 227 K C 1.282 177.858 176.600 -0.040 0.000 1.000 227 K CA 1.107 57.367 56.287 -0.046 0.000 1.012 227 K CB 0.359 32.839 32.500 -0.034 0.000 0.903 227 K HN 0.229 nan 8.250 nan 0.000 0.485 228 G N 3.618 112.398 108.800 -0.034 0.000 2.196 228 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.268 228 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.268 228 G C 0.618 175.501 174.900 -0.028 0.000 0.975 228 G CA 1.014 46.097 45.100 -0.027 0.000 0.648 228 G HN 0.684 nan 8.290 nan 0.000 0.538 229 K N -0.930 119.447 120.400 -0.039 0.000 2.353 229 K HA 0.467 4.787 4.320 -0.000 0.000 0.195 229 K C 0.824 177.403 176.600 -0.034 0.000 1.031 229 K CA 0.149 56.413 56.287 -0.037 0.000 1.079 229 K CB 0.492 32.960 32.500 -0.054 0.000 0.857 229 K HN 0.384 nan 8.250 nan 0.000 0.535 230 L N -0.172 121.029 121.223 -0.037 0.000 2.333 230 L HA 0.429 4.769 4.340 -0.000 0.000 0.263 230 L C -0.805 176.049 176.870 -0.027 0.000 1.014 230 L CA -0.959 53.861 54.840 -0.032 0.000 0.820 230 L CB 2.221 44.258 42.059 -0.038 0.000 1.352 230 L HN 0.016 nan 8.230 nan 0.000 0.421 231 N N -0.716 117.969 118.700 -0.024 0.000 3.185 231 N HA 0.718 5.458 4.740 -0.000 0.000 0.238 231 N C -1.287 174.211 175.510 -0.019 0.000 1.451 231 N CA -0.206 52.831 53.050 -0.021 0.000 0.888 231 N CB 2.502 40.978 38.487 -0.019 0.000 1.413 231 N HN 0.806 nan 8.380 nan 0.000 0.511 232 G N 0.025 108.814 108.800 -0.018 0.000 2.317 232 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 232 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 232 G C -1.843 173.048 174.900 -0.015 0.000 1.287 232 G CA -0.356 44.735 45.100 -0.016 0.000 0.850 232 G HN 0.813 nan 8.290 nan 0.000 0.515 233 I N -3.280 117.283 120.570 -0.012 0.000 3.279 233 I HA 0.968 5.138 4.170 -0.000 0.000 0.315 233 I C -0.329 175.785 176.117 -0.005 0.000 1.187 233 I CA -1.477 59.816 61.300 -0.012 0.000 0.953 233 I CB 1.918 39.911 38.000 -0.011 0.000 1.279 233 I HN 1.361 nan 8.210 nan 0.000 0.465 234 A N 2.458 125.273 122.820 -0.008 0.000 2.413 234 A HA 0.902 5.222 4.320 -0.000 0.000 0.307 234 A C -1.298 176.289 177.584 0.006 0.000 1.087 234 A CA -0.676 51.362 52.037 0.003 0.000 0.750 234 A CB 1.794 20.779 19.000 -0.025 0.000 1.296 234 A HN 0.706 nan 8.150 nan 0.000 0.423 235 L N 2.597 123.836 121.223 0.027 0.000 2.415 235 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 235 L C -0.335 176.569 176.870 0.056 0.000 0.984 235 L CA -0.779 54.078 54.840 0.027 0.000 0.853 235 L CB 1.488 43.559 42.059 0.020 0.000 1.215 235 L HN 0.649 nan 8.230 nan 0.000 0.419 236 R N 2.725 123.257 120.500 0.055 0.000 2.340 236 R HA 0.535 4.875 4.340 -0.000 0.000 0.300 236 R C -0.396 175.962 176.300 0.097 0.000 1.069 236 R CA -0.307 55.850 56.100 0.096 0.000 0.984 236 R CB 1.723 32.075 30.300 0.086 0.000 1.003 236 R HN 0.454 nan 8.270 nan 0.000 0.459 237 V N 0.317 120.295 119.914 0.107 0.000 2.914 237 V HA 0.514 4.634 4.120 -0.000 0.000 0.314 237 V C -2.459 173.725 176.094 0.150 0.000 1.084 237 V CA -2.821 59.539 62.300 0.100 0.000 0.963 237 V CB 2.358 34.213 31.823 0.054 0.000 1.025 237 V HN 0.455 nan 8.190 nan 0.000 0.432 238 P HA 0.161 nan 4.420 nan 0.000 0.229 238 P C -0.147 177.230 177.300 0.128 0.000 1.597 238 P CA 0.751 64.037 63.100 0.309 0.000 1.030 238 P CB -0.926 30.901 31.700 0.211 0.000 1.897 239 T N -2.879 111.549 114.554 -0.210 0.000 2.900 239 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 239 T C -2.459 171.736 174.700 -0.841 0.000 1.044 239 T CA -2.336 59.583 62.100 -0.303 0.000 0.995 239 T CB 2.571 71.335 68.868 -0.173 0.000 1.072 239 T HN -0.167 nan 8.240 nan 0.000 0.473 240 P HA 0.151 nan 4.420 nan 0.000 0.245 240 P C -0.113 176.999 177.300 -0.313 0.000 1.203 240 P CA 0.334 63.104 63.100 -0.551 0.000 0.792 240 P CB 0.319 31.954 31.700 -0.108 0.000 0.997 241 N N -0.691 117.854 118.700 -0.258 0.000 3.171 241 N HA 0.291 5.031 4.740 -0.000 0.000 0.239 241 N C -1.657 173.751 175.510 -0.168 0.000 1.275 241 N CA -0.374 52.569 53.050 -0.178 0.000 0.920 241 N CB 2.397 40.832 38.487 -0.086 0.000 1.554 241 N HN -0.172 nan 8.380 nan 0.000 0.504 242 V N -0.551 119.248 119.914 -0.191 0.000 3.393 242 V HA -0.060 4.060 4.120 -0.000 0.000 0.487 242 V C -1.499 174.413 176.094 -0.303 0.000 0.682 242 V CA 0.054 62.240 62.300 -0.190 0.000 2.033 242 V CB -1.431 30.376 31.823 -0.025 0.000 2.477 242 V HN 0.768 nan 8.190 nan 0.000 0.503 243 S N 3.342 118.709 115.700 -0.556 0.000 2.697 243 S HA 0.971 5.441 4.470 -0.000 0.000 0.289 243 S C -0.420 173.911 174.600 -0.448 0.000 1.149 243 S CA -0.239 57.584 58.200 -0.628 0.000 0.850 243 S CB 2.011 64.542 63.200 -1.115 0.000 1.151 243 S HN 2.249 nan 8.310 nan 0.000 0.491 244 V N 1.159 120.924 119.914 -0.248 0.000 2.841 244 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 244 V C -1.366 174.719 176.094 -0.014 0.000 1.090 244 V CA -0.478 61.693 62.300 -0.216 0.000 0.930 244 V CB 1.964 33.330 31.823 -0.763 0.000 1.014 244 V HN 0.688 nan 8.190 nan 0.000 0.425 245 V N 4.718 124.650 119.914 0.031 0.000 2.483 245 V HA 0.528 4.647 4.120 -0.000 0.000 0.295 245 V C -0.739 175.302 176.094 -0.088 0.000 1.035 245 V CA -0.356 61.956 62.300 0.020 0.000 0.896 245 V CB 1.894 33.727 31.823 0.016 0.000 0.986 245 V HN 0.958 nan 8.190 nan 0.000 0.447 246 D N 4.612 124.971 120.400 -0.068 0.000 2.461 246 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 246 D C -1.025 175.245 176.300 -0.050 0.000 1.094 246 D CA -0.340 53.613 54.000 -0.079 0.000 0.868 246 D CB 1.415 42.169 40.800 -0.076 0.000 1.062 246 D HN 0.333 nan 8.370 nan 0.000 0.530 247 L N 4.539 125.733 121.223 -0.048 0.000 2.287 247 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 247 L C -1.509 175.343 176.870 -0.030 0.000 1.022 247 L CA -0.569 54.251 54.840 -0.033 0.000 0.814 247 L CB 1.650 43.694 42.059 -0.026 0.000 1.217 247 L HN 0.115 nan 8.230 nan 0.000 0.420 248 V N 6.214 126.113 119.914 -0.026 0.000 2.384 248 V HA 0.643 4.763 4.120 -0.000 0.000 0.287 248 V C -0.417 175.667 176.094 -0.017 0.000 1.020 248 V CA -0.439 61.847 62.300 -0.025 0.000 0.850 248 V CB 1.720 33.529 31.823 -0.024 0.000 0.987 248 V HN 0.670 nan 8.190 nan 0.000 0.436 249 V N 2.551 122.456 119.914 -0.015 0.000 2.876 249 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 249 V C -0.555 175.537 176.094 -0.004 0.000 1.085 249 V CA -0.925 61.374 62.300 -0.002 0.000 0.945 249 V CB 1.797 33.632 31.823 0.019 0.000 1.017 249 V HN 0.879 nan 8.190 nan 0.000 0.428 250 Q N 2.387 122.191 119.800 0.007 0.000 2.322 250 Q HA 0.638 4.978 4.340 -0.000 0.000 0.256 250 Q C -1.228 174.791 176.000 0.031 0.000 0.960 250 Q CA -0.367 55.441 55.803 0.008 0.000 0.934 250 Q CB 1.721 30.465 28.738 0.009 0.000 1.200 250 Q HN 0.793 nan 8.270 nan 0.000 0.435 251 V N 3.979 123.908 119.914 0.024 0.000 2.837 251 V HA 0.082 4.202 4.120 -0.000 0.000 0.310 251 V C 0.793 176.927 176.094 0.067 0.000 1.059 251 V CA -0.260 62.078 62.300 0.063 0.000 1.004 251 V CB 1.746 33.587 31.823 0.030 0.000 1.045 251 V HN 0.987 nan 8.190 nan 0.000 0.465 252 E N 1.976 122.235 120.200 0.098 0.000 2.190 252 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 252 E C 0.667 177.314 176.600 0.080 0.000 0.978 252 E CA 0.885 57.331 56.400 0.076 0.000 0.839 252 E CB 0.266 30.008 29.700 0.069 0.000 0.787 252 E HN 0.507 nan 8.360 nan 0.000 0.473 253 K N 2.286 122.765 120.400 0.131 0.000 2.264 253 K HA 0.234 4.554 4.320 -0.000 0.000 0.277 253 K C -2.466 174.217 176.600 0.139 0.000 1.067 253 K CA -2.408 53.967 56.287 0.148 0.000 0.900 253 K CB 1.306 33.938 32.500 0.219 0.000 1.124 253 K HN 0.108 nan 8.250 nan 0.000 0.469 254 P HA -0.065 nan 4.420 nan 0.000 0.266 254 P C -0.259 177.064 177.300 0.039 0.000 1.195 254 P CA 0.114 63.232 63.100 0.029 0.000 0.768 254 P CB 1.141 32.855 31.700 0.022 0.000 0.838 255 T N 1.291 115.817 114.554 -0.047 0.000 2.671 255 T HA 0.702 5.052 4.350 -0.000 0.000 0.300 255 T C -1.115 173.531 174.700 -0.090 0.000 1.238 255 T CA -0.785 61.275 62.100 -0.066 0.000 1.020 255 T CB 0.903 69.595 68.868 -0.294 0.000 1.503 255 T HN 0.406 nan 8.240 nan 0.000 0.497 256 I N -0.700 119.828 120.570 -0.070 0.000 2.828 256 I HA 0.523 4.692 4.170 -0.000 0.000 0.302 256 I C 1.228 177.315 176.117 -0.051 0.000 1.101 256 I CA -0.869 60.401 61.300 -0.050 0.000 1.031 256 I CB 1.754 39.749 38.000 -0.009 0.000 1.231 256 I HN 0.571 nan 8.210 nan 0.000 0.427 257 T N 1.445 115.975 114.554 -0.040 0.000 2.624 257 T HA -0.285 4.065 4.350 -0.000 0.000 0.266 257 T C 1.463 176.176 174.700 0.020 0.000 1.050 257 T CA 2.727 64.816 62.100 -0.018 0.000 1.163 257 T CB -0.363 68.503 68.868 -0.003 0.000 0.861 257 T HN 0.849 nan 8.240 nan 0.000 0.443 258 E N 0.224 120.443 120.200 0.032 0.000 2.160 258 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 258 E C 2.285 178.926 176.600 0.069 0.000 0.991 258 E CA 1.288 57.721 56.400 0.055 0.000 0.810 258 E CB -0.093 29.634 29.700 0.045 0.000 0.742 258 E HN 0.607 nan 8.360 nan 0.000 0.466 259 Q N 0.126 119.966 119.800 0.067 0.000 2.096 259 Q HA -0.110 4.229 4.340 -0.000 0.000 0.197 259 Q C 2.424 178.535 176.000 0.184 0.000 0.964 259 Q CA 1.487 57.362 55.803 0.120 0.000 0.838 259 Q CB 0.103 28.930 28.738 0.149 0.000 0.906 259 Q HN 0.347 nan 8.270 nan 0.000 0.444 260 V N -0.964 119.006 119.914 0.094 0.000 2.407 260 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 260 V C 1.472 177.667 176.094 0.168 0.000 1.055 260 V CA 2.313 64.690 62.300 0.129 0.000 1.049 260 V CB -0.929 30.846 31.823 -0.079 0.000 0.662 260 V HN 0.370 nan 8.190 nan 0.000 0.455 261 N N 0.194 118.980 118.700 0.144 0.000 2.084 261 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 261 N C 1.979 177.553 175.510 0.107 0.000 1.030 261 N CA 1.593 54.776 53.050 0.222 0.000 0.849 261 N CB -0.213 38.430 38.487 0.261 0.000 1.012 261 N HN 0.659 nan 8.380 nan 0.000 0.423 262 E N 0.373 120.612 120.200 0.066 0.000 2.070 262 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 262 E C 2.135 178.720 176.600 -0.026 0.000 1.004 262 E CA 1.615 58.009 56.400 -0.010 0.000 0.805 262 E CB 0.065 29.782 29.700 0.029 0.000 0.744 262 E HN 0.331 nan 8.360 nan 0.000 0.451 263 V N -1.121 118.830 119.914 0.061 0.000 2.548 263 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 263 V C 2.098 178.207 176.094 0.025 0.000 1.055 263 V CA 1.231 63.554 62.300 0.038 0.000 1.065 263 V CB -0.545 31.315 31.823 0.062 0.000 0.681 263 V HN 0.204 nan 8.190 nan 0.000 0.462 264 L N 0.118 121.385 121.223 0.074 0.000 2.046 264 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 264 L C 2.966 179.833 176.870 -0.005 0.000 1.077 264 L CA 2.425 57.324 54.840 0.098 0.000 0.747 264 L CB -0.600 41.587 42.059 0.214 0.000 0.896 264 L HN 0.485 nan 8.230 nan 0.000 0.432 265 Q N 0.121 119.751 119.800 -0.284 0.000 2.016 265 Q HA -0.245 4.095 4.340 -0.000 0.000 0.200 265 Q C 2.341 178.188 176.000 -0.256 0.000 0.978 265 Q CA 1.392 56.817 55.803 -0.630 0.000 0.833 265 Q CB 0.015 27.974 28.738 -1.298 0.000 0.895 265 Q HN 0.141 nan 8.270 nan 0.000 0.427 266 K N 0.284 120.576 120.400 -0.179 0.000 2.059 266 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 266 K C 1.885 178.452 176.600 -0.056 0.000 1.050 266 K CA 1.646 57.876 56.287 -0.096 0.000 0.927 266 K CB -0.512 31.947 32.500 -0.069 0.000 0.714 266 K HN 0.362 nan 8.250 nan 0.000 0.447 267 A N 0.765 123.564 122.820 -0.035 0.000 1.930 267 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 267 A C 2.174 179.764 177.584 0.010 0.000 1.175 267 A CA 2.291 54.326 52.037 -0.004 0.000 0.627 267 A CB -0.629 18.381 19.000 0.017 0.000 0.815 267 A HN 0.547 nan 8.150 nan 0.000 0.443 268 S N -0.416 115.293 115.700 0.015 0.000 2.447 268 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 268 S C 1.655 176.274 174.600 0.033 0.000 1.006 268 S CA 1.338 59.567 58.200 0.049 0.000 0.957 268 S CB -0.381 62.882 63.200 0.106 0.000 0.773 268 S HN 0.726 nan 8.310 nan 0.000 0.507 269 Q N 0.727 120.529 119.800 0.003 0.000 2.396 269 Q HA 0.132 4.471 4.340 -0.000 0.000 0.209 269 Q C 1.863 177.865 176.000 0.002 0.000 0.906 269 Q CA 1.100 56.904 55.803 0.003 0.000 0.927 269 Q CB 0.364 29.093 28.738 -0.016 0.000 1.069 269 Q HN 0.876 nan 8.270 nan 0.000 0.523 270 T N -3.066 111.487 114.554 -0.001 0.000 3.409 270 T HA -0.034 4.316 4.350 -0.000 0.000 0.188 270 T C 2.033 176.736 174.700 0.004 0.000 0.929 270 T CA 0.701 62.800 62.100 -0.001 0.000 1.184 270 T CB -0.799 68.063 68.868 -0.009 0.000 1.570 270 T HN 0.112 nan 8.240 nan 0.000 0.367 271 T N 0.311 114.867 114.554 0.002 0.000 2.962 271 T HA 0.119 4.469 4.350 -0.000 0.000 0.270 271 T C 1.436 176.145 174.700 0.015 0.000 1.088 271 T CA 0.726 62.830 62.100 0.007 0.000 1.127 271 T CB -0.357 68.512 68.868 0.003 0.000 0.883 271 T HN 0.247 nan 8.240 nan 0.000 0.493 272 M N 0.357 119.969 119.600 0.020 0.000 2.496 272 M HA 0.439 4.919 4.480 -0.000 0.000 0.330 272 M C 0.189 176.510 176.300 0.034 0.000 1.133 272 M CA -0.561 54.756 55.300 0.029 0.000 0.964 272 M CB 0.194 32.816 32.600 0.037 0.000 1.401 272 M HN 0.116 nan 8.290 nan 0.000 0.520 273 K N 1.505 121.922 120.400 0.028 0.000 2.491 273 K HA 0.217 4.536 4.320 -0.000 0.000 0.279 273 K C 1.273 177.894 176.600 0.034 0.000 1.026 273 K CA 1.783 58.089 56.287 0.032 0.000 1.070 273 K CB -0.153 32.361 32.500 0.024 0.000 0.887 273 K HN 0.542 nan 8.250 nan 0.000 0.481 274 G N 3.763 112.591 108.800 0.045 0.000 2.225 274 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.254 274 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.254 274 G C 0.547 175.474 174.900 0.046 0.000 0.988 274 G CA 0.273 45.401 45.100 0.045 0.000 0.625 274 G HN 0.495 nan 8.290 nan 0.000 0.527 275 I N 0.186 120.783 120.570 0.045 0.000 3.194 275 I HA 0.425 4.594 4.170 -0.000 0.000 0.271 275 I C 1.349 177.499 176.117 0.055 0.000 1.150 275 I CA 0.314 61.639 61.300 0.043 0.000 1.440 275 I CB -0.229 37.791 38.000 0.033 0.000 1.276 275 I HN 0.154 nan 8.210 nan 0.000 0.457 276 I N 1.804 122.412 120.570 0.063 0.000 2.378 276 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 276 I C 0.100 176.279 176.117 0.103 0.000 0.992 276 I CA -0.528 60.820 61.300 0.079 0.000 1.154 276 I CB 1.954 40.004 38.000 0.083 0.000 1.315 276 I HN -0.012 nan 8.210 nan 0.000 0.448 277 K N 6.132 126.599 120.400 0.112 0.000 2.206 277 K HA 0.299 4.619 4.320 -0.000 0.000 0.264 277 K C -1.487 175.218 176.600 0.175 0.000 0.967 277 K CA -0.554 55.814 56.287 0.135 0.000 0.844 277 K CB 1.391 33.960 32.500 0.114 0.000 1.099 277 K HN 0.459 nan 8.250 nan 0.000 0.441 278 Y N 2.903 123.243 120.300 0.066 0.000 2.454 278 Y HA 0.226 4.776 4.550 -0.000 0.000 0.345 278 Y C -0.701 175.253 175.900 0.090 0.000 0.970 278 Y CA -0.056 58.087 58.100 0.071 0.000 1.204 278 Y CB 1.148 39.644 38.460 0.061 0.000 1.122 278 Y HN 0.500 nan 8.280 nan 0.000 0.514 279 S N 4.567 120.129 115.700 -0.231 0.000 2.498 279 S HA 0.239 4.709 4.470 -0.000 0.000 0.324 279 S C -0.382 174.082 174.600 -0.227 0.000 1.071 279 S CA -0.767 57.368 58.200 -0.108 0.000 1.113 279 S CB 0.129 63.391 63.200 0.103 0.000 0.976 279 S HN 0.780 nan 8.310 nan 0.000 0.462 280 D N 4.781 125.079 120.400 -0.169 0.000 2.559 280 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 280 D C -0.020 176.273 176.300 -0.012 0.000 1.226 280 D CA -0.213 53.716 54.000 -0.119 0.000 0.830 280 D CB -0.246 40.508 40.800 -0.077 0.000 1.028 280 D HN 0.397 nan 8.370 nan 0.000 0.492 281 L N 0.739 121.970 121.223 0.015 0.000 2.331 281 L HA 0.450 4.789 4.340 -0.000 0.000 0.275 281 L C -2.066 174.824 176.870 0.033 0.000 1.022 281 L CA -2.197 52.653 54.840 0.017 0.000 0.812 281 L CB 1.960 44.020 42.059 0.001 0.000 1.257 281 L HN -0.182 nan 8.230 nan 0.000 0.435 282 P HA 0.222 nan 4.420 nan 0.000 0.252 282 P C -0.825 176.473 177.300 -0.004 0.000 1.727 282 P CA 0.093 63.213 63.100 0.033 0.000 1.134 282 P CB 0.107 31.819 31.700 0.021 0.000 1.876 283 L N 2.424 123.644 121.223 -0.006 0.000 2.397 283 L HA 0.681 5.021 4.340 -0.000 0.000 0.266 283 L C 0.901 177.673 176.870 -0.163 0.000 1.040 283 L CA -1.268 53.470 54.840 -0.170 0.000 0.800 283 L CB 1.522 43.350 42.059 -0.384 0.000 1.324 283 L HN 0.069 nan 8.230 nan 0.000 0.469 284 V N -3.543 116.145 119.914 -0.378 0.000 3.158 284 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 284 V C 0.856 176.530 176.094 -0.701 0.000 1.181 284 V CA -0.028 62.067 62.300 -0.341 0.000 1.054 284 V CB 1.292 33.026 31.823 -0.148 0.000 1.085 284 V HN 0.893 nan 8.190 nan 0.000 0.446 285 S N 1.000 116.350 115.700 -0.584 0.000 2.372 285 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 285 S C 1.767 176.168 174.600 -0.333 0.000 1.044 285 S CA 2.242 60.151 58.200 -0.485 0.000 1.050 285 S CB -1.283 61.901 63.200 -0.027 0.000 0.901 285 S HN 1.759 nan 8.310 nan 0.000 0.447 286 S N 1.293 116.820 115.700 -0.288 0.000 2.515 286 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 286 S C 1.144 175.544 174.600 -0.333 0.000 0.987 286 S CA 0.694 58.751 58.200 -0.239 0.000 0.936 286 S CB -0.410 62.688 63.200 -0.171 0.000 0.766 286 S HN 0.465 nan 8.310 nan 0.000 0.528 287 D N 0.947 121.011 120.400 -0.560 0.000 2.348 287 D HA 0.072 4.712 4.640 -0.000 0.000 0.216 287 D C 0.431 176.269 176.300 -0.770 0.000 0.970 287 D CA 0.684 54.266 54.000 -0.697 0.000 0.889 287 D CB -0.181 40.057 40.800 -0.936 0.000 0.912 287 D HN 0.566 nan 8.370 nan 0.000 0.524 288 F N 0.297 120.080 119.950 -0.279 0.000 2.664 288 F HA 0.222 4.748 4.527 -0.000 0.000 0.303 288 F C 0.886 176.614 175.800 -0.121 0.000 1.092 288 F CA -0.558 57.324 58.000 -0.195 0.000 1.305 288 F CB 0.321 39.184 39.000 -0.229 0.000 1.054 288 F HN -0.475 nan 8.300 nan 0.000 0.565 289 R N 0.794 121.264 120.500 -0.049 0.000 2.484 289 R HA 0.280 4.619 4.340 -0.000 0.000 0.293 289 R C 1.183 177.405 176.300 -0.130 0.000 1.023 289 R CA 0.896 56.952 56.100 -0.074 0.000 1.037 289 R CB 0.020 30.244 30.300 -0.127 0.000 0.951 289 R HN 0.424 nan 8.270 nan 0.000 0.418 290 G N 2.346 111.043 108.800 -0.172 0.000 2.132 290 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 290 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 290 G C 0.132 174.983 174.900 -0.081 0.000 0.989 290 G CA 0.032 44.853 45.100 -0.466 0.000 0.676 290 G HN 0.575 nan 8.290 nan 0.000 0.522 291 T N 1.072 115.727 114.554 0.167 0.000 2.817 291 T HA 0.412 4.762 4.350 -0.000 0.000 0.293 291 T C 1.089 176.015 174.700 0.376 0.000 0.964 291 T CA 0.030 62.276 62.100 0.244 0.000 1.085 291 T CB 1.142 70.154 68.868 0.239 0.000 0.921 291 T HN 0.135 nan 8.240 nan 0.000 0.502 292 D N 2.075 122.667 120.400 0.320 0.000 2.194 292 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 292 D C 0.690 177.085 176.300 0.157 0.000 0.964 292 D CA 0.756 54.911 54.000 0.259 0.000 0.846 292 D CB 0.182 41.102 40.800 0.200 0.000 0.962 292 D HN 0.545 nan 8.370 nan 0.000 0.490 293 E N 0.151 120.440 120.200 0.148 0.000 2.436 293 E HA 0.062 4.412 4.350 -0.000 0.000 0.262 293 E C 1.099 177.771 176.600 0.120 0.000 1.063 293 E CA 0.088 56.556 56.400 0.112 0.000 0.944 293 E CB 0.674 30.437 29.700 0.105 0.000 0.950 293 E HN -0.175 nan 8.360 nan 0.000 0.444 294 S N 0.284 116.036 115.700 0.087 0.000 2.436 294 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 294 S C 0.143 174.779 174.600 0.062 0.000 1.014 294 S CA 0.331 58.579 58.200 0.080 0.000 0.950 294 S CB 0.339 63.562 63.200 0.039 0.000 0.784 294 S HN 0.328 nan 8.310 nan 0.000 0.504 295 S N 0.486 116.220 115.700 0.058 0.000 2.547 295 S HA 0.606 5.075 4.470 -0.000 0.000 0.281 295 S C -0.905 173.730 174.600 0.058 0.000 1.118 295 S CA -0.593 57.633 58.200 0.043 0.000 0.947 295 S CB 1.632 64.842 63.200 0.016 0.000 1.053 295 S HN 0.169 nan 8.310 nan 0.000 0.482 296 I N 2.550 123.146 120.570 0.043 0.000 2.495 296 I HA 0.273 4.443 4.170 -0.000 0.000 0.277 296 I C -0.572 175.549 176.117 0.007 0.000 1.045 296 I CA -0.719 60.573 61.300 -0.012 0.000 1.135 296 I CB 1.438 39.308 38.000 -0.217 0.000 1.241 296 I HN 0.277 nan 8.210 nan 0.000 0.469 297 V N 4.843 124.774 119.914 0.029 0.000 2.485 297 V HA -0.023 4.097 4.120 -0.000 0.000 0.287 297 V C 0.478 176.550 176.094 -0.037 0.000 1.022 297 V CA 0.283 62.590 62.300 0.012 0.000 1.067 297 V CB 0.812 32.686 31.823 0.084 0.000 0.967 297 V HN 0.621 nan 8.190 nan 0.000 0.479 298 D N 3.877 124.277 120.400 -0.000 0.000 2.468 298 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 298 D C 1.383 177.658 176.300 -0.041 0.000 1.155 298 D CA 0.317 54.349 54.000 0.054 0.000 0.924 298 D CB 1.224 42.133 40.800 0.181 0.000 1.029 298 D HN 0.680 nan 8.370 nan 0.000 0.515 299 S N 1.821 117.417 115.700 -0.173 0.000 2.365 299 S HA -0.261 4.208 4.470 -0.000 0.000 0.225 299 S C 1.982 176.564 174.600 -0.030 0.000 1.039 299 S CA 1.558 59.674 58.200 -0.140 0.000 1.033 299 S CB -0.457 62.549 63.200 -0.322 0.000 0.887 299 S HN 0.401 nan 8.310 nan 0.000 0.447 300 S N 1.426 117.116 115.700 -0.018 0.000 2.493 300 S HA 0.079 4.549 4.470 -0.000 0.000 0.243 300 S C 1.508 176.119 174.600 0.018 0.000 0.991 300 S CA 0.853 59.062 58.200 0.015 0.000 0.957 300 S CB -0.754 62.462 63.200 0.026 0.000 0.756 300 S HN 0.620 nan 8.310 nan 0.000 0.521 301 L N 0.863 122.093 121.223 0.012 0.000 2.640 301 L HA 0.203 4.543 4.340 -0.000 0.000 0.230 301 L C 0.536 177.399 176.870 -0.012 0.000 1.123 301 L CA -0.167 54.674 54.840 0.001 0.000 0.900 301 L CB -0.375 41.679 42.059 -0.009 0.000 1.146 301 L HN 0.180 nan 8.230 nan 0.000 0.484 302 T N 2.200 116.752 114.554 -0.004 0.000 2.928 302 T HA 0.273 4.623 4.350 -0.000 0.000 0.305 302 T C -0.324 174.369 174.700 -0.012 0.000 1.035 302 T CA 0.527 62.623 62.100 -0.005 0.000 1.145 302 T CB 1.257 70.136 68.868 0.018 0.000 0.963 302 T HN 0.043 nan 8.240 nan 0.000 0.545 303 L N 3.276 124.484 121.223 -0.026 0.000 2.455 303 L HA 0.637 4.976 4.340 -0.000 0.000 0.264 303 L C -1.503 175.340 176.870 -0.046 0.000 0.968 303 L CA -0.851 53.971 54.840 -0.029 0.000 0.827 303 L CB 1.817 43.860 42.059 -0.026 0.000 1.317 303 L HN 0.396 nan 8.230 nan 0.000 0.407 304 V N 5.324 125.209 119.914 -0.048 0.000 2.380 304 V HA 0.394 4.513 4.120 -0.000 0.000 0.286 304 V C 0.008 176.074 176.094 -0.047 0.000 1.015 304 V CA -0.440 61.821 62.300 -0.065 0.000 0.834 304 V CB 1.576 33.346 31.823 -0.088 0.000 1.009 304 V HN 0.674 nan 8.190 nan 0.000 0.428 305 M N 3.599 123.173 119.600 -0.043 0.000 2.105 305 M HA 0.269 4.749 4.480 -0.000 0.000 0.350 305 M C 0.600 176.882 176.300 -0.030 0.000 1.308 305 M CA 0.274 55.556 55.300 -0.031 0.000 1.108 305 M CB -0.303 32.281 32.600 -0.026 0.000 1.622 305 M HN 0.938 nan 8.290 nan 0.000 0.468 306 D N 3.265 123.651 120.400 -0.023 0.000 2.701 306 D HA -0.208 4.432 4.640 -0.000 0.000 0.235 306 D C 1.064 177.350 176.300 -0.024 0.000 1.155 306 D CA 1.802 55.790 54.000 -0.019 0.000 0.649 306 D CB -0.801 39.991 40.800 -0.014 0.000 1.050 306 D HN 1.120 nan 8.370 nan 0.000 0.425 307 G N 0.790 109.570 108.800 -0.034 0.000 2.382 307 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.259 307 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.259 307 G C 0.622 175.488 174.900 -0.057 0.000 1.009 307 G CA 1.195 46.269 45.100 -0.042 0.000 0.625 307 G HN 0.834 nan 8.290 nan 0.000 0.541 308 D N -1.293 119.078 120.400 -0.048 0.000 2.556 308 D HA 0.288 4.928 4.640 -0.000 0.000 0.237 308 D C 0.457 176.729 176.300 -0.048 0.000 1.296 308 D CA -0.330 53.643 54.000 -0.046 0.000 0.807 308 D CB -0.105 40.687 40.800 -0.014 0.000 1.084 308 D HN 0.393 nan 8.370 nan 0.000 0.510 309 L N 2.380 123.571 121.223 -0.054 0.000 2.353 309 L HA 0.495 4.835 4.340 -0.000 0.000 0.270 309 L C -0.865 175.968 176.870 -0.063 0.000 1.003 309 L CA -0.844 53.968 54.840 -0.046 0.000 0.862 309 L CB 1.058 43.098 42.059 -0.032 0.000 1.221 309 L HN 0.006 nan 8.230 nan 0.000 0.430 310 V N 4.183 124.052 119.914 -0.075 0.000 2.630 310 V HA 0.631 4.751 4.120 -0.000 0.000 0.305 310 V C -0.733 175.327 176.094 -0.057 0.000 1.046 310 V CA -0.710 61.538 62.300 -0.086 0.000 0.934 310 V CB 2.032 33.767 31.823 -0.146 0.000 1.003 310 V HN 0.855 nan 8.190 nan 0.000 0.451 311 K N 4.197 124.565 120.400 -0.053 0.000 2.463 311 K HA 0.711 5.031 4.320 -0.000 0.000 0.255 311 K C -1.334 175.242 176.600 -0.041 0.000 0.942 311 K CA -0.582 55.679 56.287 -0.043 0.000 0.814 311 K CB 1.989 34.464 32.500 -0.041 0.000 1.122 311 K HN 1.136 nan 8.250 nan 0.000 0.425 312 V N 2.968 122.858 119.914 -0.039 0.000 2.823 312 V HA 0.633 4.753 4.120 -0.000 0.000 0.312 312 V C -1.087 174.968 176.094 -0.064 0.000 1.072 312 V CA -0.907 61.372 62.300 -0.035 0.000 0.937 312 V CB 1.764 33.583 31.823 -0.007 0.000 1.013 312 V HN 0.597 nan 8.190 nan 0.000 0.430 313 I N 3.968 124.483 120.570 -0.091 0.000 2.404 313 I HA 0.844 5.014 4.170 -0.000 0.000 0.293 313 I C 0.269 176.273 176.117 -0.188 0.000 0.992 313 I CA -0.481 60.715 61.300 -0.174 0.000 1.149 313 I CB 1.303 39.168 38.000 -0.225 0.000 1.315 313 I HN 1.069 nan 8.210 nan 0.000 0.446 314 A N 6.408 129.106 122.820 -0.204 0.000 2.381 314 A HA 0.670 4.990 4.320 -0.000 0.000 0.299 314 A C -1.432 176.096 177.584 -0.094 0.000 1.049 314 A CA -0.534 51.430 52.037 -0.122 0.000 0.715 314 A CB 0.705 19.685 19.000 -0.033 0.000 1.222 314 A HN 0.643 nan 8.150 nan 0.000 0.428 315 W N 0.863 122.092 121.300 -0.118 0.000 2.141 315 W HA 0.604 5.264 4.660 -0.000 0.000 0.354 315 W C -0.158 176.404 176.519 0.071 0.000 1.297 315 W CA 0.581 57.840 57.345 -0.143 0.000 1.380 315 W CB 0.685 29.769 29.460 -0.627 0.000 1.168 315 W HN 0.717 nan 8.180 nan 0.000 0.639 316 Y N -1.187 119.200 120.300 0.146 0.000 2.409 316 Y HA 0.185 4.735 4.550 -0.000 0.000 0.321 316 Y C -1.220 174.747 175.900 0.112 0.000 1.209 316 Y CA -2.074 56.083 58.100 0.095 0.000 1.086 316 Y CB 0.194 38.698 38.460 0.074 0.000 1.320 316 Y HN 0.344 nan 8.280 nan 0.000 0.440 317 D N 4.111 124.635 120.400 0.207 0.000 2.383 317 D HA 0.025 4.665 4.640 -0.000 0.000 0.245 317 D C 0.761 177.179 176.300 0.197 0.000 1.263 317 D CA 0.245 54.333 54.000 0.146 0.000 0.936 317 D CB 0.516 41.461 40.800 0.242 0.000 1.053 317 D HN 0.826 nan 8.370 nan 0.000 0.507 318 N N 3.139 121.864 118.700 0.041 0.000 2.348 318 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 318 N C 0.738 176.369 175.510 0.202 0.000 1.019 318 N CA 0.954 54.098 53.050 0.157 0.000 0.880 318 N CB 0.186 38.648 38.487 -0.043 0.000 0.965 318 N HN 0.553 nan 8.380 nan 0.000 0.437 319 E N -0.180 120.134 120.200 0.190 0.000 2.083 319 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 319 E C 1.678 178.456 176.600 0.298 0.000 0.950 319 E CA -0.066 56.471 56.400 0.228 0.000 0.849 319 E CB -0.294 29.514 29.700 0.181 0.000 0.827 319 E HN 0.296 nan 8.360 nan 0.000 0.465 320 W N 1.917 123.282 121.300 0.109 0.000 2.379 320 W HA -0.081 4.578 4.660 -0.000 0.000 0.307 320 W C 1.994 178.584 176.519 0.119 0.000 1.200 320 W CA 1.963 59.363 57.345 0.092 0.000 1.297 320 W CB -0.342 29.148 29.460 0.049 0.000 1.140 320 W HN 0.132 nan 8.180 nan 0.000 0.507 321 G N -0.414 108.563 108.800 0.295 0.000 2.421 321 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.216 321 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.216 321 G C 1.311 176.279 174.900 0.114 0.000 1.171 321 G CA 1.217 46.431 45.100 0.191 0.000 0.775 321 G HN 0.390 nan 8.290 nan 0.000 0.543 322 Y N 2.071 122.419 120.300 0.079 0.000 2.128 322 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 322 Y C 3.099 179.000 175.900 0.003 0.000 1.154 322 Y CA 1.818 59.952 58.100 0.057 0.000 1.149 322 Y CB -0.314 38.207 38.460 0.102 0.000 0.976 322 Y HN 0.223 nan 8.280 nan 0.000 0.505 323 S N 0.063 115.752 115.700 -0.017 0.000 2.399 323 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 323 S C 1.822 176.274 174.600 -0.247 0.000 1.022 323 S CA 1.154 59.284 58.200 -0.118 0.000 0.983 323 S CB -0.243 62.914 63.200 -0.071 0.000 0.803 323 S HN 0.520 nan 8.310 nan 0.000 0.480 324 Q N 0.709 120.299 119.800 -0.350 0.000 2.119 324 Q HA 0.045 4.385 4.340 -0.000 0.000 0.201 324 Q C 2.166 178.044 176.000 -0.203 0.000 0.972 324 Q CA 0.923 56.529 55.803 -0.329 0.000 0.847 324 Q CB -0.189 28.361 28.738 -0.312 0.000 0.903 324 Q HN 0.346 nan 8.270 nan 0.000 0.433 325 R N 0.199 120.572 120.500 -0.211 0.000 2.115 325 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 325 R C 2.294 178.460 176.300 -0.224 0.000 1.100 325 R CA 0.971 56.953 56.100 -0.198 0.000 0.980 325 R CB -1.082 29.091 30.300 -0.211 0.000 0.875 325 R HN 0.308 nan 8.270 nan 0.000 0.445 326 V N -0.535 119.203 119.914 -0.294 0.000 2.719 326 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 326 V C 2.016 178.126 176.094 0.025 0.000 1.065 326 V CA 1.170 63.355 62.300 -0.193 0.000 1.086 326 V CB -0.195 31.479 31.823 -0.248 0.000 0.700 326 V HN -0.045 nan 8.190 nan 0.000 0.467 327 V N 1.022 120.973 119.914 0.062 0.000 2.379 327 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 327 V C 2.544 178.636 176.094 -0.004 0.000 1.044 327 V CA 2.414 64.766 62.300 0.086 0.000 1.036 327 V CB -0.777 30.967 31.823 -0.131 0.000 0.664 327 V HN 0.541 nan 8.190 nan 0.000 0.453 328 D N -0.003 120.358 120.400 -0.065 0.000 2.123 328 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 328 D C 1.940 178.176 176.300 -0.108 0.000 0.992 328 D CA 1.246 55.200 54.000 -0.078 0.000 0.833 328 D CB -0.282 40.469 40.800 -0.081 0.000 0.954 328 D HN 0.334 nan 8.370 nan 0.000 0.455 329 L N 0.685 121.832 121.223 -0.126 0.000 2.093 329 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 329 L C 2.061 178.803 176.870 -0.213 0.000 1.085 329 L CA 1.466 56.191 54.840 -0.191 0.000 0.755 329 L CB -0.681 41.287 42.059 -0.151 0.000 0.904 329 L HN -0.041 nan 8.230 nan 0.000 0.435 330 A N -0.980 121.771 122.820 -0.116 0.000 1.930 330 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 330 A C 2.122 179.648 177.584 -0.096 0.000 1.175 330 A CA 1.421 53.401 52.037 -0.097 0.000 0.627 330 A CB -0.453 18.545 19.000 -0.003 0.000 0.815 330 A HN 0.504 nan 8.150 nan 0.000 0.443 331 E N -0.177 119.980 120.200 -0.071 0.000 2.150 331 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 331 E C 2.011 178.546 176.600 -0.109 0.000 0.985 331 E CA 0.592 56.958 56.400 -0.057 0.000 0.814 331 E CB -0.374 29.307 29.700 -0.033 0.000 0.752 331 E HN 0.648 nan 8.360 nan 0.000 0.466 332 L N 0.516 121.624 121.223 -0.192 0.000 2.056 332 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 332 L C 2.307 178.970 176.870 -0.345 0.000 1.078 332 L CA 1.323 55.997 54.840 -0.276 0.000 0.749 332 L CB -0.321 41.487 42.059 -0.419 0.000 0.901 332 L HN 0.042 nan 8.230 nan 0.000 0.433 333 A N -0.214 122.355 122.820 -0.418 0.000 1.933 333 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 333 A C 2.434 180.008 177.584 -0.017 0.000 1.175 333 A CA 1.582 53.462 52.037 -0.263 0.000 0.628 333 A CB -0.721 18.172 19.000 -0.178 0.000 0.814 333 A HN 0.553 nan 8.150 nan 0.000 0.444 334 A N 0.074 122.864 122.820 -0.050 0.000 1.908 334 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 334 A C 1.985 179.568 177.584 -0.002 0.000 1.181 334 A CA 1.439 53.469 52.037 -0.013 0.000 0.627 334 A CB -0.426 18.563 19.000 -0.019 0.000 0.818 334 A HN 0.509 nan 8.150 nan 0.000 0.445 335 R N -0.001 120.490 120.500 -0.014 0.000 2.526 335 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 335 R C -0.358 175.959 176.300 0.027 0.000 1.250 335 R CA 0.977 57.076 56.100 -0.001 0.000 1.227 335 R CB -0.264 30.027 30.300 -0.013 0.000 1.109 335 R HN 0.716 nan 8.270 nan 0.000 0.499 336 K N -2.609 117.822 120.400 0.052 0.000 3.537 336 K HA 0.087 4.407 4.320 -0.000 0.000 0.147 336 K C -0.433 176.196 176.600 0.049 0.000 0.968 336 K CA -0.198 56.137 56.287 0.080 0.000 0.879 336 K CB -0.024 32.580 32.500 0.172 0.000 0.691 336 K HN -0.083 nan 8.250 nan 0.000 0.416 337 S N 0.155 115.820 115.700 -0.059 0.000 2.562 337 S HA 0.712 5.182 4.470 -0.000 0.000 0.256 337 S C 0.578 174.824 174.600 -0.591 0.000 1.248 337 S CA 0.617 58.632 58.200 -0.308 0.000 0.988 337 S CB 0.691 63.820 63.200 -0.119 0.000 1.035 337 S HN 0.583 nan 8.310 nan 0.000 0.548 338 G N 0.000 108.433 108.800 -0.612 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 44.878 45.100 -0.369 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925