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 3lzd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLHEIPKSEI LKELKRIGAK RVLIQSPEGL RREAEELAGF LEENNIEVFL DATA SEQUENCE HGEINYGACD PADREAKLVG CDALIHLGHS YMKLPLEVPT IFVPAFARVS DATA SEQUENCE VVEALKENIG EIKKLGRKII VTTTAQHIHQ LKEAKEFLES EGFEVSIGRG DATA SEQUENCE DSRISWPGQV LGCNYSVAKV RGEGILFIGS GIFHPLGLAV ATRKKVLAID DATA SEQUENCE PYTKAFSWID PERFIRKRWA QIAKAMDAKK FGVIVSIKKG QLRLAEAKRI DATA SEQUENCE VKLLKKHGRE ARLIVMNDVN YHKLEGFPFE AYVVVACPRV PLDXXXXWRK DATA SEQUENCE PVLTPKEVEI LLGLREEYEF DEILGGPRES DEPFGISIHS T 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 L N 2.519 123.724 121.223 -0.030 0.000 2.271 2 L HA 0.666 5.034 4.340 0.047 0.000 0.265 2 L C 0.049 176.866 176.870 -0.089 0.000 1.013 2 L CA -1.266 53.551 54.840 -0.039 0.000 0.820 2 L CB 1.558 43.618 42.059 0.002 0.000 1.352 2 L HN 0.615 nan 8.230 nan 0.000 0.443 3 H N 0.440 119.540 119.070 0.050 0.000 2.679 3 H HA 0.205 4.790 4.556 0.047 0.000 0.369 3 H C -0.024 175.321 175.328 0.028 0.000 1.178 3 H CA 0.154 56.227 56.048 0.043 0.000 1.419 3 H CB 0.995 30.791 29.762 0.058 0.000 1.458 3 H HN 0.728 nan 8.280 nan 0.000 0.605 4 E N 2.647 122.931 120.200 0.140 0.000 2.383 4 E HA 0.246 4.624 4.350 0.047 0.000 0.264 4 E C 0.383 177.015 176.600 0.055 0.000 1.050 4 E CA -0.520 55.915 56.400 0.059 0.000 0.896 4 E CB 0.222 29.936 29.700 0.024 0.000 0.982 4 E HN 0.501 nan 8.360 nan 0.000 0.424 5 I N 2.338 122.915 120.570 0.011 0.000 2.648 5 I HA 0.133 4.331 4.170 0.047 0.000 0.284 5 I C -1.753 174.356 176.117 -0.014 0.000 1.153 5 I CA -1.464 59.840 61.300 0.006 0.000 1.426 5 I CB 1.358 39.346 38.000 -0.019 0.000 1.381 5 I HN 0.459 nan 8.210 nan 0.000 0.571 6 P HA 0.131 nan 4.420 nan 0.000 0.230 6 P C 0.181 177.475 177.300 -0.010 0.000 1.791 6 P CA -0.162 62.943 63.100 0.009 0.000 1.020 6 P CB -0.035 31.697 31.700 0.054 0.000 1.977 7 K N 0.018 120.360 120.400 -0.096 0.000 2.034 7 K HA -0.171 4.178 4.320 0.047 0.000 0.214 7 K C 1.941 178.578 176.600 0.062 0.000 1.051 7 K CA 1.868 58.079 56.287 -0.126 0.000 0.931 7 K CB -0.574 31.532 32.500 -0.658 0.000 0.715 7 K HN 0.222 nan 8.250 nan 0.000 0.446 8 S N 1.294 117.008 115.700 0.023 0.000 2.353 8 S HA -0.183 4.316 4.470 0.047 0.000 0.222 8 S C 1.870 176.532 174.600 0.103 0.000 1.035 8 S CA 1.506 59.779 58.200 0.122 0.000 1.025 8 S CB -0.270 62.973 63.200 0.071 0.000 0.902 8 S HN 0.345 nan 8.310 nan 0.000 0.440 9 E N 0.626 120.866 120.200 0.068 0.000 2.153 9 E HA -0.100 4.279 4.350 0.047 0.000 0.194 9 E C 1.947 178.591 176.600 0.073 0.000 0.988 9 E CA 0.960 57.399 56.400 0.065 0.000 0.811 9 E CB -0.288 29.448 29.700 0.060 0.000 0.746 9 E HN 0.493 nan 8.360 nan 0.000 0.466 10 I N 0.981 121.601 120.570 0.085 0.000 2.163 10 I HA -0.234 3.964 4.170 0.047 0.000 0.240 10 I C 2.450 178.620 176.117 0.089 0.000 1.081 10 I CA 0.545 61.896 61.300 0.086 0.000 1.353 10 I CB -0.266 37.788 38.000 0.091 0.000 1.054 10 I HN 0.206 nan 8.210 nan 0.000 0.407 11 L N 1.761 123.064 121.223 0.133 0.000 2.013 11 L HA -0.312 4.056 4.340 0.047 0.000 0.212 11 L C 2.889 179.794 176.870 0.059 0.000 1.073 11 L CA 2.933 57.836 54.840 0.106 0.000 0.753 11 L CB -1.202 40.956 42.059 0.165 0.000 0.890 11 L HN 0.266 nan 8.230 nan 0.000 0.432 12 K N -0.234 120.206 120.400 0.066 0.000 2.063 12 K HA -0.211 4.137 4.320 0.047 0.000 0.208 12 K C 1.879 178.497 176.600 0.029 0.000 1.048 12 K CA 1.667 57.980 56.287 0.042 0.000 0.928 12 K CB -0.843 31.684 32.500 0.045 0.000 0.713 12 K HN 0.503 nan 8.250 nan 0.000 0.442 13 E N 0.458 120.678 120.200 0.035 0.000 2.077 13 E HA -0.080 4.299 4.350 0.047 0.000 0.193 13 E C 2.172 178.780 176.600 0.013 0.000 0.989 13 E CA 1.185 57.600 56.400 0.024 0.000 0.800 13 E CB -0.293 29.427 29.700 0.034 0.000 0.746 13 E HN 0.597 nan 8.360 nan 0.000 0.452 14 L N 0.736 121.967 121.223 0.014 0.000 2.046 14 L HA -0.194 4.175 4.340 0.047 0.000 0.208 14 L C 2.472 179.336 176.870 -0.010 0.000 1.077 14 L CA 1.311 56.150 54.840 -0.002 0.000 0.747 14 L CB -0.328 41.727 42.059 -0.006 0.000 0.896 14 L HN 0.065 nan 8.230 nan 0.000 0.432 15 K N -0.070 120.326 120.400 -0.006 0.000 2.097 15 K HA -0.189 4.159 4.320 0.047 0.000 0.206 15 K C 2.569 179.164 176.600 -0.009 0.000 1.049 15 K CA 1.525 57.805 56.287 -0.011 0.000 0.933 15 K CB -0.326 32.169 32.500 -0.009 0.000 0.717 15 K HN 0.309 nan 8.250 nan 0.000 0.442 16 R N 1.925 122.423 120.500 -0.003 0.000 2.091 16 R HA -0.108 4.260 4.340 0.047 0.000 0.238 16 R C 2.099 178.393 176.300 -0.009 0.000 1.136 16 R CA 2.001 58.098 56.100 -0.005 0.000 0.959 16 R CB -1.388 28.911 30.300 -0.002 0.000 0.856 16 R HN 0.580 nan 8.270 nan 0.000 0.437 17 I N -3.433 117.131 120.570 -0.011 0.000 3.728 17 I HA 0.439 4.637 4.170 0.047 0.000 0.307 17 I C 1.047 177.154 176.117 -0.017 0.000 1.276 17 I CA 0.433 61.724 61.300 -0.014 0.000 1.285 17 I CB -0.075 37.916 38.000 -0.014 0.000 1.038 17 I HN 0.431 nan 8.210 nan 0.000 0.445 18 G N 2.165 110.954 108.800 -0.018 0.000 2.684 18 G HA2 0.069 4.057 3.960 0.047 0.000 0.229 18 G HA3 0.069 4.057 3.960 0.047 0.000 0.229 18 G C -0.300 174.583 174.900 -0.029 0.000 0.927 18 G CA -0.069 45.018 45.100 -0.023 0.000 1.147 18 G HN 1.009 nan 8.290 nan 0.000 0.402 19 A N 1.745 124.543 122.820 -0.036 0.000 2.353 19 A HA 0.999 5.347 4.320 0.047 0.000 0.299 19 A C 0.611 178.158 177.584 -0.062 0.000 1.089 19 A CA 0.724 52.732 52.037 -0.048 0.000 0.736 19 A CB 1.315 20.288 19.000 -0.046 0.000 1.195 19 A HN 1.964 nan 8.150 nan 0.000 0.447 20 K N 1.510 121.866 120.400 -0.073 0.000 2.276 20 K HA 0.299 4.647 4.320 0.047 0.000 0.198 20 K C 0.916 177.438 176.600 -0.130 0.000 1.052 20 K CA 1.370 57.605 56.287 -0.086 0.000 0.984 20 K CB 0.202 32.658 32.500 -0.072 0.000 0.836 20 K HN 0.793 nan 8.250 nan 0.000 0.490 21 R N 0.214 120.617 120.500 -0.161 0.000 2.532 21 R HA 0.506 4.875 4.340 0.047 0.000 0.297 21 R C -1.455 174.699 176.300 -0.243 0.000 0.984 21 R CA -0.387 55.550 56.100 -0.272 0.000 0.884 21 R CB 2.113 32.202 30.300 -0.351 0.000 1.182 21 R HN 0.225 nan 8.270 nan 0.000 0.442 22 V N 2.001 121.760 119.914 -0.257 0.000 2.876 22 V HA 0.636 4.785 4.120 0.047 0.000 0.312 22 V C -1.372 174.638 176.094 -0.140 0.000 1.085 22 V CA -1.162 61.041 62.300 -0.162 0.000 0.945 22 V CB 1.805 33.572 31.823 -0.093 0.000 1.017 22 V HN 0.672 nan 8.190 nan 0.000 0.428 23 L N 4.582 125.763 121.223 -0.070 0.000 2.295 23 L HA 0.697 5.065 4.340 0.047 0.000 0.285 23 L C -0.545 176.323 176.870 -0.004 0.000 1.035 23 L CA -0.241 54.603 54.840 0.006 0.000 0.806 23 L CB 1.016 43.075 42.059 0.001 0.000 1.214 23 L HN 0.711 nan 8.230 nan 0.000 0.426 24 I N 5.366 125.957 120.570 0.034 0.000 2.355 24 I HA 0.322 4.521 4.170 0.047 0.000 0.288 24 I C -0.426 175.711 176.117 0.032 0.000 0.999 24 I CA -0.569 60.739 61.300 0.012 0.000 1.163 24 I CB 1.385 39.394 38.000 0.016 0.000 1.316 24 I HN 0.650 nan 8.210 nan 0.000 0.454 25 Q N 5.231 125.026 119.800 -0.008 0.000 2.235 25 Q HA 0.765 5.134 4.340 0.047 0.000 0.256 25 Q C -0.690 175.236 176.000 -0.123 0.000 0.951 25 Q CA -0.841 54.972 55.803 0.016 0.000 0.890 25 Q CB 2.191 30.976 28.738 0.078 0.000 1.279 25 Q HN 0.646 nan 8.270 nan 0.000 0.444 26 S N 0.220 115.852 115.700 -0.112 0.000 2.579 26 S HA 0.723 5.222 4.470 0.047 0.000 0.272 26 S C -2.966 171.533 174.600 -0.167 0.000 1.141 26 S CA -1.419 56.681 58.200 -0.167 0.000 0.843 26 S CB 1.839 64.968 63.200 -0.118 0.000 1.122 26 S HN 0.446 nan 8.310 nan 0.000 0.468 27 P HA 0.502 nan 4.420 nan 0.000 0.279 27 P C 1.309 178.499 177.300 -0.182 0.000 1.276 27 P CA 0.023 63.009 63.100 -0.191 0.000 0.801 27 P CB 0.206 31.806 31.700 -0.166 0.000 1.127 28 E N 0.345 120.424 120.200 -0.201 0.000 2.070 28 E HA -0.157 4.221 4.350 0.047 0.000 0.197 28 E C 2.032 178.578 176.600 -0.089 0.000 1.004 28 E CA 2.065 58.384 56.400 -0.135 0.000 0.805 28 E CB -1.991 27.649 29.700 -0.100 0.000 0.744 28 E HN 0.676 nan 8.360 nan 0.000 0.451 29 G N -0.946 107.806 108.800 -0.079 0.000 3.124 29 G HA2 0.341 4.330 3.960 0.047 0.000 0.212 29 G HA3 0.341 4.330 3.960 0.047 0.000 0.212 29 G C 0.875 175.731 174.900 -0.073 0.000 1.181 29 G CA 0.349 45.411 45.100 -0.065 0.000 0.803 29 G HN 0.401 nan 8.290 nan 0.000 0.529 30 L N -0.209 120.961 121.223 -0.090 0.000 3.366 30 L HA 0.301 4.669 4.340 0.047 0.000 0.304 30 L C 1.663 178.488 176.870 -0.074 0.000 1.292 30 L CA -0.534 54.255 54.840 -0.086 0.000 1.012 30 L CB 0.466 42.455 42.059 -0.116 0.000 1.414 30 L HN -0.058 nan 8.230 nan 0.000 0.603 31 R N 0.721 121.182 120.500 -0.065 0.000 2.062 31 R HA -0.049 4.319 4.340 0.047 0.000 0.229 31 R C 2.558 178.836 176.300 -0.036 0.000 1.128 31 R CA 1.522 57.590 56.100 -0.053 0.000 0.960 31 R CB -0.720 29.549 30.300 -0.051 0.000 0.855 31 R HN 0.408 nan 8.270 nan 0.000 0.432 32 R N 1.732 122.213 120.500 -0.032 0.000 2.120 32 R HA -0.104 4.264 4.340 0.047 0.000 0.234 32 R C 2.046 178.334 176.300 -0.019 0.000 1.123 32 R CA 1.805 57.892 56.100 -0.022 0.000 0.975 32 R CB -0.861 29.427 30.300 -0.021 0.000 0.866 32 R HN 0.335 nan 8.270 nan 0.000 0.446 33 E N 0.185 120.368 120.200 -0.028 0.000 2.152 33 E HA 0.123 4.501 4.350 0.047 0.000 0.192 33 E C 2.364 178.953 176.600 -0.018 0.000 0.983 33 E CA 1.234 57.618 56.400 -0.027 0.000 0.818 33 E CB -0.235 29.442 29.700 -0.039 0.000 0.758 33 E HN 0.628 nan 8.360 nan 0.000 0.467 34 A N 0.858 123.664 122.820 -0.023 0.000 1.933 34 A HA -0.212 4.137 4.320 0.047 0.000 0.218 34 A C 2.130 179.721 177.584 0.013 0.000 1.175 34 A CA 1.762 53.792 52.037 -0.012 0.000 0.628 34 A CB -0.350 18.636 19.000 -0.023 0.000 0.814 34 A HN 0.160 nan 8.150 nan 0.000 0.444 35 E N 0.434 120.641 120.200 0.012 0.000 2.158 35 E HA -0.103 4.275 4.350 0.047 0.000 0.191 35 E C 1.805 178.429 176.600 0.040 0.000 0.982 35 E CA 1.460 57.875 56.400 0.026 0.000 0.823 35 E CB -0.285 29.425 29.700 0.017 0.000 0.766 35 E HN 0.712 nan 8.360 nan 0.000 0.468 36 E N -0.117 120.102 120.200 0.031 0.000 2.072 36 E HA -0.159 4.220 4.350 0.047 0.000 0.191 36 E C 1.985 178.635 176.600 0.084 0.000 0.985 36 E CA 1.022 57.449 56.400 0.044 0.000 0.801 36 E CB -0.205 29.502 29.700 0.011 0.000 0.750 36 E HN 0.202 nan 8.360 nan 0.000 0.452 37 L N 1.111 122.374 121.223 0.067 0.000 2.083 37 L HA -0.085 4.283 4.340 0.047 0.000 0.209 37 L C 2.150 179.114 176.870 0.156 0.000 1.083 37 L CA 1.888 56.796 54.840 0.113 0.000 0.752 37 L CB -0.606 41.489 42.059 0.060 0.000 0.899 37 L HN 0.026 nan 8.230 nan 0.000 0.433 38 A N -0.413 122.465 122.820 0.097 0.000 1.855 38 A HA -0.014 4.334 4.320 0.047 0.000 0.215 38 A C 2.343 179.974 177.584 0.079 0.000 1.191 38 A CA 1.374 53.458 52.037 0.077 0.000 0.613 38 A CB -1.611 17.427 19.000 0.063 0.000 0.829 38 A HN 0.499 nan 8.150 nan 0.000 0.442 39 G N -1.604 107.249 108.800 0.089 0.000 2.448 39 G HA2 -0.197 3.791 3.960 0.047 0.000 0.219 39 G HA3 -0.197 3.791 3.960 0.047 0.000 0.219 39 G C 1.385 176.347 174.900 0.103 0.000 1.127 39 G CA 1.186 46.333 45.100 0.079 0.000 0.766 39 G HN 0.495 nan 8.290 nan 0.000 0.552 40 F N 0.842 120.794 119.950 0.003 0.000 2.149 40 F HA 0.233 4.789 4.527 0.047 0.000 0.294 40 F C 2.317 178.117 175.800 -0.001 0.000 1.095 40 F CA 0.718 58.719 58.000 0.002 0.000 1.276 40 F CB -0.159 38.843 39.000 0.003 0.000 1.023 40 F HN 0.011 nan 8.300 nan 0.000 0.480 41 L N 0.170 121.340 121.223 -0.088 0.000 2.275 41 L HA -0.130 4.239 4.340 0.047 0.000 0.215 41 L C 2.303 179.064 176.870 -0.182 0.000 1.119 41 L CA 0.948 55.673 54.840 -0.192 0.000 0.790 41 L CB -0.632 41.414 42.059 -0.021 0.000 0.919 41 L HN 0.214 nan 8.230 nan 0.000 0.443 42 E N 0.390 120.522 120.200 -0.114 0.000 2.072 42 E HA -0.196 4.182 4.350 0.047 0.000 0.190 42 E C 1.743 178.274 176.600 -0.115 0.000 0.982 42 E CA 0.945 57.294 56.400 -0.085 0.000 0.803 42 E CB -0.030 29.651 29.700 -0.032 0.000 0.755 42 E HN 0.568 nan 8.360 nan 0.000 0.453 43 E N 0.651 120.762 120.200 -0.147 0.000 2.463 43 E HA -0.076 4.303 4.350 0.047 0.000 0.201 43 E C 0.806 177.290 176.600 -0.192 0.000 1.045 43 E CA 0.246 56.559 56.400 -0.145 0.000 0.872 43 E CB -0.009 29.610 29.700 -0.135 0.000 0.797 43 E HN 0.146 nan 8.360 nan 0.000 0.538 44 N N 1.152 119.702 118.700 -0.251 0.000 2.328 44 N HA 0.041 4.809 4.740 0.047 0.000 0.247 44 N C -0.714 174.707 175.510 -0.148 0.000 1.165 44 N CA -0.028 52.883 53.050 -0.231 0.000 0.873 44 N CB 0.603 38.877 38.487 -0.354 0.000 1.125 44 N HN 0.045 nan 8.380 nan 0.000 0.513 45 N N 0.761 119.392 118.700 -0.115 0.000 2.780 45 N HA -0.170 4.598 4.740 0.047 0.000 0.247 45 N C -0.878 174.582 175.510 -0.083 0.000 1.076 45 N CA 0.782 53.782 53.050 -0.083 0.000 0.688 45 N CB -1.362 37.084 38.487 -0.068 0.000 0.957 45 N HN 0.444 nan 8.380 nan 0.000 0.551 46 I N 0.518 121.033 120.570 -0.092 0.000 2.500 46 I HA 0.103 4.302 4.170 0.047 0.000 0.286 46 I C 0.473 176.532 176.117 -0.096 0.000 1.063 46 I CA -0.595 60.649 61.300 -0.094 0.000 1.062 46 I CB 2.239 40.184 38.000 -0.092 0.000 1.223 46 I HN 0.029 nan 8.210 nan 0.000 0.435 47 E N 5.847 125.975 120.200 -0.120 0.000 2.376 47 E HA 0.316 4.695 4.350 0.047 0.000 0.266 47 E C -1.433 175.040 176.600 -0.213 0.000 1.009 47 E CA -0.153 56.161 56.400 -0.144 0.000 0.902 47 E CB 1.036 30.623 29.700 -0.189 0.000 0.972 47 E HN 0.323 nan 8.360 nan 0.000 0.439 48 V N 6.374 126.221 119.914 -0.111 0.000 2.588 48 V HA 0.392 4.540 4.120 0.047 0.000 0.304 48 V C -0.672 175.528 176.094 0.177 0.000 1.042 48 V CA -0.600 61.663 62.300 -0.062 0.000 0.877 48 V CB 1.290 33.118 31.823 0.009 0.000 0.996 48 V HN 0.606 nan 8.190 nan 0.000 0.425 49 F N 4.311 124.262 119.950 0.002 0.000 2.469 49 F HA 0.596 5.151 4.527 0.047 0.000 0.332 49 F C -0.021 175.790 175.800 0.018 0.000 1.103 49 F CA -1.053 56.952 58.000 0.009 0.000 0.979 49 F CB 1.889 40.893 39.000 0.008 0.000 1.137 49 F HN 0.166 nan 8.300 nan 0.000 0.463 50 L N 2.912 124.262 121.223 0.212 0.000 2.307 50 L HA 0.315 4.683 4.340 0.047 0.000 0.282 50 L C 0.116 177.086 176.870 0.167 0.000 1.051 50 L CA -0.638 54.285 54.840 0.138 0.000 0.804 50 L CB 1.257 43.363 42.059 0.078 0.000 1.197 50 L HN 0.631 nan 8.230 nan 0.000 0.431 51 H N 1.730 120.819 119.070 0.031 0.000 2.690 51 H HA 0.074 4.658 4.556 0.047 0.000 0.314 51 H C 0.854 176.179 175.328 -0.005 0.000 1.069 51 H CA -0.162 55.897 56.048 0.018 0.000 1.436 51 H CB 1.639 31.408 29.762 0.011 0.000 1.462 51 H HN 0.838 nan 8.280 nan 0.000 0.511 52 G N 4.508 113.250 108.800 -0.096 0.000 2.712 52 G HA2 -0.098 3.891 3.960 0.047 0.000 0.212 52 G HA3 -0.098 3.891 3.960 0.047 0.000 0.212 52 G C 0.308 175.057 174.900 -0.252 0.000 1.142 52 G CA -0.142 44.871 45.100 -0.145 0.000 0.789 52 G HN 0.578 nan 8.290 nan 0.000 0.535 53 E N 0.011 119.891 120.200 -0.532 0.000 2.390 53 E HA 0.210 4.588 4.350 0.047 0.000 0.261 53 E C -0.105 176.332 176.600 -0.272 0.000 1.076 53 E CA -0.238 55.920 56.400 -0.403 0.000 0.905 53 E CB 1.569 30.949 29.700 -0.533 0.000 0.984 53 E HN 0.116 nan 8.360 nan 0.000 0.427 54 I N 2.620 123.094 120.570 -0.159 0.000 2.312 54 I HA 0.045 4.244 4.170 0.047 0.000 0.291 54 I C 0.966 176.916 176.117 -0.278 0.000 1.031 54 I CA -0.242 60.925 61.300 -0.221 0.000 1.293 54 I CB 0.442 38.308 38.000 -0.224 0.000 1.403 54 I HN 0.243 nan 8.210 nan 0.000 0.484 55 N N 5.249 123.802 118.700 -0.245 0.000 2.529 55 N HA 0.093 4.862 4.740 0.047 0.000 0.278 55 N C -0.516 174.825 175.510 -0.282 0.000 1.146 55 N CA 0.046 53.029 53.050 -0.112 0.000 0.980 55 N CB 0.923 39.414 38.487 0.006 0.000 1.124 55 N HN 0.475 nan 8.380 nan 0.000 0.458 56 Y N 0.778 121.125 120.300 0.078 0.000 2.527 56 Y HA 0.374 4.953 4.550 0.048 0.000 0.247 56 Y C 0.849 176.666 175.900 -0.139 0.000 1.138 56 Y CA -0.277 57.843 58.100 0.034 0.000 1.228 56 Y CB 1.084 39.547 38.460 0.005 0.000 1.252 56 Y HN 0.678 nan 8.280 nan 0.000 0.531 57 G N -1.000 107.690 108.800 -0.182 0.000 2.361 57 G HA2 0.386 4.374 3.960 0.047 0.000 0.299 57 G HA3 0.386 4.374 3.960 0.047 0.000 0.299 57 G C -0.158 174.638 174.900 -0.173 0.000 1.544 57 G CA -0.291 44.509 45.100 -0.500 0.000 0.860 57 G HN -0.003 nan 8.290 nan 0.000 0.610 58 A N -0.561 122.145 122.820 -0.188 0.000 2.209 58 A HA 0.128 4.477 4.320 0.047 0.000 0.212 58 A C 2.397 179.897 177.584 -0.140 0.000 1.158 58 A CA 2.365 54.309 52.037 -0.155 0.000 0.742 58 A CB -1.079 17.854 19.000 -0.111 0.000 0.790 58 A HN 1.876 nan 8.150 nan 0.000 0.472 59 C N -1.908 117.327 119.300 -0.109 0.000 2.472 59 C HA 0.165 4.654 4.460 0.047 0.000 0.278 59 C C 0.843 175.815 174.990 -0.029 0.000 1.447 59 C CA 0.527 59.493 59.018 -0.086 0.000 1.773 59 C CB -0.966 26.732 27.740 -0.069 0.000 1.793 59 C HN 0.538 nan 8.230 nan 0.000 0.544 60 D N 1.767 122.178 120.400 0.018 0.000 2.634 60 D HA 0.341 5.009 4.640 0.047 0.000 0.318 60 D C -2.418 173.956 176.300 0.124 0.000 1.226 60 D CA -1.828 52.217 54.000 0.076 0.000 0.899 60 D CB 0.623 41.490 40.800 0.113 0.000 1.025 60 D HN 0.338 nan 8.370 nan 0.000 0.501 61 P HA 0.185 nan 4.420 nan 0.000 0.275 61 P C -0.181 177.152 177.300 0.055 0.000 1.228 61 P CA -0.382 62.757 63.100 0.064 0.000 0.786 61 P CB 1.544 33.251 31.700 0.013 0.000 0.927 62 A N 2.309 125.137 122.820 0.014 0.000 2.988 62 A HA 0.069 4.418 4.320 0.047 0.000 0.288 62 A C 1.346 178.868 177.584 -0.104 0.000 1.385 62 A CA -0.278 51.689 52.037 -0.117 0.000 1.001 62 A CB -1.007 17.711 19.000 -0.471 0.000 1.071 62 A HN 0.583 nan 8.150 nan 0.000 0.608 63 D N 0.408 120.784 120.400 -0.039 0.000 2.144 63 D HA -0.220 4.449 4.640 0.047 0.000 0.200 63 D C 1.649 177.938 176.300 -0.019 0.000 0.978 63 D CA 0.977 54.961 54.000 -0.025 0.000 0.833 63 D CB -0.256 40.547 40.800 0.005 0.000 0.961 63 D HN 0.505 nan 8.370 nan 0.000 0.470 64 R N 0.473 120.967 120.500 -0.010 0.000 2.073 64 R HA -0.091 4.277 4.340 0.047 0.000 0.234 64 R C 2.376 178.672 176.300 -0.006 0.000 1.134 64 R CA 1.577 57.677 56.100 0.001 0.000 0.952 64 R CB -0.157 30.150 30.300 0.012 0.000 0.850 64 R HN 0.175 nan 8.270 nan 0.000 0.433 65 E N 0.511 120.694 120.200 -0.029 0.000 2.110 65 E HA -0.152 4.226 4.350 0.047 0.000 0.193 65 E C 1.911 178.498 176.600 -0.021 0.000 0.988 65 E CA 1.393 57.774 56.400 -0.030 0.000 0.804 65 E CB -0.226 29.418 29.700 -0.093 0.000 0.745 65 E HN 0.376 nan 8.360 nan 0.000 0.458 66 A N 1.286 124.077 122.820 -0.047 0.000 1.883 66 A HA -0.254 4.094 4.320 0.047 0.000 0.217 66 A C 2.030 179.620 177.584 0.011 0.000 1.186 66 A CA 1.523 53.550 52.037 -0.016 0.000 0.624 66 A CB -0.369 18.607 19.000 -0.041 0.000 0.822 66 A HN -0.008 nan 8.150 nan 0.000 0.444 67 K N -0.310 120.092 120.400 0.003 0.000 2.020 67 K HA -0.119 4.229 4.320 0.047 0.000 0.212 67 K C 1.961 178.576 176.600 0.025 0.000 1.050 67 K CA 1.591 57.885 56.287 0.011 0.000 0.929 67 K CB -0.815 31.690 32.500 0.009 0.000 0.714 67 K HN 0.550 nan 8.250 nan 0.000 0.443 68 L N 0.952 122.191 121.223 0.027 0.000 2.129 68 L HA -0.186 4.182 4.340 0.047 0.000 0.212 68 L C 1.867 178.769 176.870 0.053 0.000 1.087 68 L CA 1.184 56.044 54.840 0.035 0.000 0.757 68 L CB -0.315 41.762 42.059 0.031 0.000 0.896 68 L HN 0.036 nan 8.230 nan 0.000 0.434 69 V N -3.760 116.203 119.914 0.082 0.000 3.177 69 V HA 0.483 4.631 4.120 0.047 0.000 0.342 69 V C 1.102 177.299 176.094 0.172 0.000 1.379 69 V CA 0.101 62.488 62.300 0.144 0.000 1.191 69 V CB -0.386 31.561 31.823 0.208 0.000 1.167 69 V HN 0.435 nan 8.190 nan 0.000 0.471 70 G N 0.007 108.858 108.800 0.084 0.000 2.221 70 G HA2 -0.260 3.728 3.960 0.047 0.000 0.265 70 G HA3 -0.260 3.728 3.960 0.047 0.000 0.265 70 G C 0.137 175.030 174.900 -0.012 0.000 1.041 70 G CA 0.156 45.281 45.100 0.042 0.000 0.807 70 G HN 0.717 nan 8.290 nan 0.000 0.502 71 C N 0.623 119.908 119.300 -0.025 0.000 2.452 71 C HA 0.383 4.871 4.460 0.047 0.000 0.379 71 C C 1.726 176.675 174.990 -0.069 0.000 1.275 71 C CA -0.309 58.650 59.018 -0.098 0.000 2.056 71 C CB 0.885 28.566 27.740 -0.099 0.000 2.506 71 C HN 0.573 nan 8.230 nan 0.000 0.560 72 D N 1.217 121.567 120.400 -0.084 0.000 2.144 72 D HA 0.025 4.694 4.640 0.047 0.000 0.200 72 D C 0.780 177.053 176.300 -0.046 0.000 0.978 72 D CA 1.325 55.292 54.000 -0.057 0.000 0.833 72 D CB 0.249 41.013 40.800 -0.060 0.000 0.961 72 D HN 0.718 nan 8.370 nan 0.000 0.470 73 A N -0.187 122.599 122.820 -0.056 0.000 2.564 73 A HA 0.596 4.944 4.320 0.047 0.000 0.288 73 A C -1.774 175.778 177.584 -0.054 0.000 1.164 73 A CA -0.627 51.384 52.037 -0.044 0.000 0.712 73 A CB 1.710 20.689 19.000 -0.035 0.000 1.303 73 A HN 0.073 nan 8.150 nan 0.000 0.418 74 L N 0.371 121.563 121.223 -0.053 0.000 2.362 74 L HA 0.774 5.142 4.340 0.047 0.000 0.275 74 L C -1.411 175.407 176.870 -0.087 0.000 0.998 74 L CA -0.285 54.513 54.840 -0.070 0.000 0.820 74 L CB 1.317 43.328 42.059 -0.079 0.000 1.270 74 L HN 0.563 nan 8.230 nan 0.000 0.415 75 I N 4.433 124.959 120.570 -0.073 0.000 2.355 75 I HA 0.267 4.465 4.170 0.047 0.000 0.288 75 I C -1.024 175.046 176.117 -0.080 0.000 0.999 75 I CA -0.568 60.691 61.300 -0.069 0.000 1.163 75 I CB 1.215 39.196 38.000 -0.031 0.000 1.316 75 I HN 0.684 nan 8.210 nan 0.000 0.454 76 H N 7.004 125.923 119.070 -0.252 0.000 2.661 76 H HA 0.497 5.081 4.556 0.047 0.000 0.290 76 H C -0.902 174.368 175.328 -0.097 0.000 1.082 76 H CA -0.350 55.564 56.048 -0.224 0.000 1.234 76 H CB 0.695 30.152 29.762 -0.508 0.000 1.387 76 H HN 0.463 nan 8.280 nan 0.000 0.476 77 L N 4.102 125.174 121.223 -0.253 0.000 2.418 77 L HA 0.266 4.634 4.340 0.047 0.000 0.265 77 L C 1.423 178.112 176.870 -0.303 0.000 1.143 77 L CA 0.367 55.093 54.840 -0.189 0.000 0.809 77 L CB 1.169 43.127 42.059 -0.168 0.000 1.124 77 L HN 1.063 nan 8.230 nan 0.000 0.456 78 G N 0.703 109.348 108.800 -0.258 0.000 2.245 78 G HA2 -0.266 3.722 3.960 0.047 0.000 0.264 78 G HA3 -0.266 3.722 3.960 0.047 0.000 0.264 78 G C 0.044 174.638 174.900 -0.511 0.000 0.985 78 G CA 0.279 45.112 45.100 -0.445 0.000 0.625 78 G HN 0.748 nan 8.290 nan 0.000 0.536 79 H N -0.250 118.943 119.070 0.206 0.000 2.865 79 H HA 0.685 5.269 4.556 0.048 0.000 0.372 79 H C 0.184 175.700 175.328 0.314 0.000 1.173 79 H CA -0.241 55.968 56.048 0.268 0.000 1.147 79 H CB 1.812 31.795 29.762 0.369 0.000 1.805 79 H HN 0.413 nan 8.280 nan 0.000 0.553 80 S N 0.351 116.192 115.700 0.234 0.000 2.654 80 S HA 0.243 4.742 4.470 0.047 0.000 0.283 80 S C -0.556 173.828 174.600 -0.359 0.000 1.180 80 S CA -0.911 57.258 58.200 -0.053 0.000 1.021 80 S CB 0.992 63.912 63.200 -0.467 0.000 1.018 80 S HN 0.609 nan 8.310 nan 0.000 0.532 81 Y N 2.763 122.457 120.300 -1.009 0.000 2.610 81 Y HA 0.351 4.930 4.550 0.048 0.000 0.332 81 Y C 0.087 175.481 175.900 -0.843 0.000 1.201 81 Y CA -0.127 57.057 58.100 -1.526 0.000 1.465 81 Y CB 0.334 37.635 38.460 -1.932 0.000 1.283 81 Y HN 0.819 nan 8.280 nan 0.000 0.563 82 M N 5.070 123.828 119.600 -1.403 0.000 2.535 82 M HA 0.442 4.950 4.480 0.047 0.000 0.314 82 M C -0.946 174.477 176.300 -1.461 0.000 1.153 82 M CA -1.125 53.555 55.300 -1.033 0.000 0.924 82 M CB 1.809 34.077 32.600 -0.555 0.000 1.710 82 M HN 0.571 nan 8.290 nan 0.000 0.451 83 K N 3.258 123.137 120.400 -0.868 0.000 2.366 83 K HA 0.275 4.624 4.320 0.047 0.000 0.279 83 K C -1.795 174.594 176.600 -0.351 0.000 1.098 83 K CA 0.457 56.433 56.287 -0.518 0.000 1.087 83 K CB -0.146 32.243 32.500 -0.185 0.000 0.901 83 K HN 0.740 nan 8.250 nan 0.000 0.463 84 L N 6.214 127.294 121.223 -0.239 0.000 2.505 84 L HA 0.420 4.788 4.340 0.047 0.000 0.259 84 L C -2.335 174.575 176.870 0.066 0.000 0.952 84 L CA -2.152 52.639 54.840 -0.082 0.000 0.840 84 L CB 2.336 44.327 42.059 -0.113 0.000 1.358 84 L HN 0.631 nan 8.230 nan 0.000 0.409 85 P HA 0.337 nan 4.420 nan 0.000 0.276 85 P C -1.355 175.998 177.300 0.088 0.000 1.230 85 P CA -0.185 62.961 63.100 0.077 0.000 0.776 85 P CB 1.192 32.919 31.700 0.044 0.000 0.888 86 L N 2.514 123.803 121.223 0.109 0.000 2.365 86 L HA 0.327 4.695 4.340 0.047 0.000 0.273 86 L C 1.470 178.380 176.870 0.066 0.000 1.000 86 L CA -0.492 54.409 54.840 0.101 0.000 0.819 86 L CB 2.048 44.202 42.059 0.159 0.000 1.284 86 L HN 0.326 nan 8.230 nan 0.000 0.418 87 E N 1.228 121.455 120.200 0.045 0.000 2.299 87 E HA -0.007 4.371 4.350 0.047 0.000 0.193 87 E C -0.059 176.554 176.600 0.022 0.000 0.998 87 E CA 0.537 56.954 56.400 0.029 0.000 0.851 87 E CB 0.586 30.298 29.700 0.020 0.000 0.795 87 E HN 0.449 nan 8.360 nan 0.000 0.492 88 V N -2.194 117.734 119.914 0.022 0.000 3.007 88 V HA 0.466 4.615 4.120 0.047 0.000 0.311 88 V C -2.964 173.142 176.094 0.020 0.000 1.120 88 V CA -3.294 59.013 62.300 0.011 0.000 0.980 88 V CB 1.741 33.560 31.823 -0.007 0.000 1.033 88 V HN -0.236 nan 8.190 nan 0.000 0.429 89 P HA 0.266 nan 4.420 nan 0.000 0.262 89 P C -0.405 176.906 177.300 0.018 0.000 1.182 89 P CA 0.748 63.861 63.100 0.023 0.000 0.761 89 P CB 0.298 32.001 31.700 0.005 0.000 0.795 90 T N 4.233 118.820 114.554 0.054 0.000 2.848 90 T HA 0.536 4.914 4.350 0.047 0.000 0.285 90 T C 0.011 174.741 174.700 0.050 0.000 0.995 90 T CA -0.389 61.706 62.100 -0.009 0.000 0.970 90 T CB 0.725 69.552 68.868 -0.069 0.000 0.976 90 T HN 0.157 nan 8.240 nan 0.000 0.441 91 I N 3.445 123.994 120.570 -0.034 0.000 2.330 91 I HA 0.392 4.591 4.170 0.047 0.000 0.289 91 I C -0.754 175.370 176.117 0.012 0.000 1.001 91 I CA -0.676 60.667 61.300 0.072 0.000 1.193 91 I CB 0.698 38.730 38.000 0.052 0.000 1.345 91 I HN 0.495 nan 8.210 nan 0.000 0.461 92 F N 5.684 125.726 119.950 0.153 0.000 2.394 92 F HA 0.388 4.943 4.527 0.047 0.000 0.340 92 F C 0.382 176.265 175.800 0.138 0.000 1.105 92 F CA -0.578 57.523 58.000 0.169 0.000 1.124 92 F CB 1.398 40.486 39.000 0.146 0.000 1.145 92 F HN 0.024 nan 8.300 nan 0.000 0.505 93 V N 4.569 124.634 119.914 0.252 0.000 2.315 93 V HA 0.262 4.411 4.120 0.047 0.000 0.265 93 V C -2.345 173.780 176.094 0.053 0.000 1.019 93 V CA -1.940 60.444 62.300 0.140 0.000 0.824 93 V CB 0.601 32.463 31.823 0.065 0.000 1.072 93 V HN 0.533 nan 8.190 nan 0.000 0.448 94 P HA 0.139 nan 4.420 nan 0.000 0.266 94 P C -0.240 176.731 177.300 -0.548 0.000 1.193 94 P CA 0.460 63.430 63.100 -0.217 0.000 0.770 94 P CB 0.644 32.229 31.700 -0.192 0.000 0.836 95 A N 3.028 125.521 122.820 -0.544 0.000 2.304 95 A HA 0.670 5.018 4.320 0.047 0.000 0.323 95 A C -1.010 176.233 177.584 -0.569 0.000 1.195 95 A CA -0.421 51.357 52.037 -0.432 0.000 0.826 95 A CB 0.031 18.893 19.000 -0.231 0.000 1.184 95 A HN 0.400 nan 8.150 nan 0.000 0.496 96 F N 1.760 121.678 119.950 -0.053 0.000 2.493 96 F HA 0.592 5.148 4.527 0.047 0.000 0.329 96 F C 0.768 176.559 175.800 -0.016 0.000 1.126 96 F CA -0.513 57.385 58.000 -0.170 0.000 0.937 96 F CB 2.039 40.688 39.000 -0.585 0.000 1.146 96 F HN 0.702 nan 8.300 nan 0.000 0.442 97 A N 1.980 124.946 122.820 0.243 0.000 2.371 97 A HA 0.650 4.998 4.320 0.047 0.000 0.257 97 A C 1.192 178.955 177.584 0.297 0.000 1.089 97 A CA 0.049 52.224 52.037 0.230 0.000 0.794 97 A CB 0.639 19.783 19.000 0.241 0.000 1.029 97 A HN 1.026 nan 8.150 nan 0.000 0.488 98 R N 1.731 122.280 120.500 0.083 0.000 2.210 98 R HA 0.333 4.701 4.340 0.047 0.000 0.203 98 R C 1.064 177.399 176.300 0.057 0.000 1.010 98 R CA 0.906 57.012 56.100 0.010 0.000 1.008 98 R CB -1.365 28.796 30.300 -0.232 0.000 0.923 98 R HN 1.342 nan 8.270 nan 0.000 0.469 99 V N 1.890 121.829 119.914 0.040 0.000 2.872 99 V HA 0.056 4.205 4.120 0.047 0.000 0.302 99 V C 0.460 176.479 176.094 -0.124 0.000 1.166 99 V CA 0.789 63.039 62.300 -0.083 0.000 1.298 99 V CB 1.098 32.722 31.823 -0.331 0.000 0.894 99 V HN 0.572 nan 8.190 nan 0.000 0.509 100 S N 4.699 120.309 115.700 -0.151 0.000 2.416 100 S HA 0.221 4.719 4.470 0.047 0.000 0.287 100 S C 0.865 175.311 174.600 -0.256 0.000 1.139 100 S CA -0.307 57.786 58.200 -0.178 0.000 1.058 100 S CB 1.070 64.181 63.200 -0.149 0.000 0.967 100 S HN 1.345 nan 8.310 nan 0.000 0.495 101 V N 5.169 124.908 119.914 -0.292 0.000 2.427 101 V HA -0.038 4.111 4.120 0.047 0.000 0.248 101 V C 1.946 177.845 176.094 -0.325 0.000 1.051 101 V CA 1.647 63.740 62.300 -0.344 0.000 1.048 101 V CB -1.164 30.448 31.823 -0.350 0.000 0.666 101 V HN 0.659 nan 8.190 nan 0.000 0.456 102 V N 0.560 120.278 119.914 -0.327 0.000 2.392 102 V HA -0.197 3.952 4.120 0.047 0.000 0.249 102 V C 2.983 178.783 176.094 -0.491 0.000 1.059 102 V CA 2.364 64.388 62.300 -0.461 0.000 1.051 102 V CB -0.869 30.701 31.823 -0.422 0.000 0.658 102 V HN 0.566 nan 8.190 nan 0.000 0.455 103 E N 0.300 120.303 120.200 -0.328 0.000 2.110 103 E HA -0.156 4.222 4.350 0.047 0.000 0.193 103 E C 2.350 178.812 176.600 -0.231 0.000 0.988 103 E CA 1.516 57.763 56.400 -0.255 0.000 0.804 103 E CB -0.540 29.055 29.700 -0.175 0.000 0.745 103 E HN 0.592 nan 8.360 nan 0.000 0.458 104 A N 0.812 123.490 122.820 -0.236 0.000 1.969 104 A HA -0.076 4.272 4.320 0.047 0.000 0.218 104 A C 2.334 179.807 177.584 -0.185 0.000 1.169 104 A CA 0.779 52.702 52.037 -0.190 0.000 0.635 104 A CB -0.477 18.395 19.000 -0.214 0.000 0.810 104 A HN 0.168 nan 8.150 nan 0.000 0.445 105 L N -0.890 120.178 121.223 -0.258 0.000 2.072 105 L HA -0.125 4.244 4.340 0.047 0.000 0.205 105 L C 2.460 179.249 176.870 -0.134 0.000 1.079 105 L CA 1.351 56.069 54.840 -0.204 0.000 0.752 105 L CB -0.463 41.454 42.059 -0.236 0.000 0.906 105 L HN 0.317 nan 8.230 nan 0.000 0.436 106 K N 0.161 120.381 120.400 -0.299 0.000 2.147 106 K HA -0.229 4.120 4.320 0.047 0.000 0.205 106 K C 1.952 178.542 176.600 -0.017 0.000 1.049 106 K CA 1.329 57.551 56.287 -0.108 0.000 0.936 106 K CB -0.011 32.365 32.500 -0.206 0.000 0.722 106 K HN 0.166 nan 8.250 nan 0.000 0.446 107 E N 0.917 121.082 120.200 -0.059 0.000 2.274 107 E HA -0.090 4.289 4.350 0.047 0.000 0.194 107 E C 0.728 177.324 176.600 -0.007 0.000 0.996 107 E CA 0.924 57.311 56.400 -0.021 0.000 0.840 107 E CB 0.243 29.927 29.700 -0.026 0.000 0.772 107 E HN 0.175 nan 8.360 nan 0.000 0.491 108 N N -0.150 118.533 118.700 -0.029 0.000 2.238 108 N HA 0.139 4.907 4.740 0.047 0.000 0.235 108 N C 0.863 176.340 175.510 -0.056 0.000 1.209 108 N CA -0.018 52.984 53.050 -0.079 0.000 0.879 108 N CB 0.472 38.883 38.487 -0.125 0.000 1.136 108 N HN 0.212 nan 8.380 nan 0.000 0.517 109 I N 0.768 121.364 120.570 0.044 0.000 2.185 109 I HA -0.263 3.935 4.170 0.047 0.000 0.246 109 I C 2.490 178.665 176.117 0.097 0.000 1.088 109 I CA 1.665 63.039 61.300 0.123 0.000 1.347 109 I CB -0.415 37.691 38.000 0.175 0.000 1.041 109 I HN 0.176 nan 8.210 nan 0.000 0.415 110 G N 0.318 109.142 108.800 0.039 0.000 2.446 110 G HA2 -0.229 3.760 3.960 0.047 0.000 0.217 110 G HA3 -0.229 3.760 3.960 0.047 0.000 0.217 110 G C 1.549 176.467 174.900 0.031 0.000 1.168 110 G CA 0.601 45.721 45.100 0.033 0.000 0.771 110 G HN 0.312 nan 8.290 nan 0.000 0.551 111 E N 0.497 120.650 120.200 -0.077 0.000 2.106 111 E HA -0.039 4.340 4.350 0.047 0.000 0.192 111 E C 2.618 179.280 176.600 0.102 0.000 0.984 111 E CA 0.447 56.811 56.400 -0.059 0.000 0.806 111 E CB -0.226 29.127 29.700 -0.578 0.000 0.750 111 E HN 0.551 nan 8.360 nan 0.000 0.458 112 I N 1.208 121.780 120.570 0.004 0.000 2.315 112 I HA -0.228 3.970 4.170 0.047 0.000 0.248 112 I C 2.237 178.499 176.117 0.241 0.000 1.117 112 I CA 0.923 62.225 61.300 0.004 0.000 1.404 112 I CB -0.217 37.685 38.000 -0.163 0.000 1.071 112 I HN -0.048 nan 8.210 nan 0.000 0.419 113 K N 1.290 121.912 120.400 0.370 0.000 2.209 113 K HA -0.142 4.207 4.320 0.047 0.000 0.204 113 K C 1.891 178.649 176.600 0.264 0.000 1.048 113 K CA 1.049 57.575 56.287 0.398 0.000 0.940 113 K CB -0.205 32.410 32.500 0.192 0.000 0.729 113 K HN 0.416 nan 8.250 nan 0.000 0.451 114 K N 0.579 121.127 120.400 0.247 0.000 2.283 114 K HA -0.094 4.254 4.320 0.047 0.000 0.202 114 K C 1.935 178.664 176.600 0.215 0.000 1.048 114 K CA 0.415 56.809 56.287 0.178 0.000 0.948 114 K CB -0.063 32.526 32.500 0.150 0.000 0.742 114 K HN -0.036 nan 8.250 nan 0.000 0.458 115 L N -0.099 121.340 121.223 0.359 0.000 2.156 115 L HA -0.005 4.363 4.340 0.047 0.000 0.208 115 L C 0.827 177.825 176.870 0.215 0.000 1.095 115 L CA 1.696 56.733 54.840 0.328 0.000 0.770 115 L CB -0.160 42.060 42.059 0.269 0.000 0.914 115 L HN 0.308 nan 8.230 nan 0.000 0.439 116 G N -2.251 106.693 108.800 0.240 0.000 2.361 116 G HA2 -0.035 3.953 3.960 0.047 0.000 0.331 116 G HA3 -0.035 3.953 3.960 0.047 0.000 0.331 116 G C 0.093 175.147 174.900 0.256 0.000 1.324 116 G CA -0.077 45.134 45.100 0.185 0.000 0.984 116 G HN 0.057 nan 8.290 nan 0.000 0.586 117 R N 0.019 120.605 120.500 0.143 0.000 2.064 117 R HA 0.160 4.528 4.340 0.047 0.000 0.221 117 R C 1.188 177.609 176.300 0.202 0.000 1.136 117 R CA 1.130 57.291 56.100 0.101 0.000 0.980 117 R CB -0.113 30.183 30.300 -0.007 0.000 0.876 117 R HN 0.424 nan 8.270 nan 0.000 0.437 118 K N 2.341 122.822 120.400 0.136 0.000 2.267 118 K HA 0.197 4.545 4.320 0.047 0.000 0.282 118 K C -0.634 176.040 176.600 0.124 0.000 1.078 118 K CA -0.303 56.056 56.287 0.121 0.000 0.903 118 K CB 0.487 33.031 32.500 0.074 0.000 1.111 118 K HN 0.271 nan 8.250 nan 0.000 0.475 119 I N 1.795 122.438 120.570 0.122 0.000 2.740 119 I HA 0.480 4.678 4.170 0.047 0.000 0.303 119 I C -0.714 175.426 176.117 0.038 0.000 1.044 119 I CA -1.330 60.011 61.300 0.068 0.000 1.064 119 I CB 1.786 39.789 38.000 0.005 0.000 1.249 119 I HN 0.397 nan 8.210 nan 0.000 0.433 120 I N 4.925 125.517 120.570 0.036 0.000 2.342 120 I HA 0.370 4.569 4.170 0.047 0.000 0.291 120 I C -0.377 175.756 176.117 0.026 0.000 1.010 120 I CA -0.740 60.584 61.300 0.040 0.000 1.308 120 I CB 1.685 39.718 38.000 0.054 0.000 1.400 120 I HN 0.328 nan 8.210 nan 0.000 0.488 121 V N 5.046 124.975 119.914 0.024 0.000 2.459 121 V HA 0.631 4.779 4.120 0.047 0.000 0.295 121 V C 0.119 176.242 176.094 0.048 0.000 1.029 121 V CA -0.397 61.908 62.300 0.008 0.000 0.874 121 V CB 1.800 33.605 31.823 -0.029 0.000 0.985 121 V HN 0.902 nan 8.190 nan 0.000 0.438 122 T N 0.289 114.880 114.554 0.062 0.000 2.883 122 T HA 0.837 5.215 4.350 0.047 0.000 0.296 122 T C -0.589 174.134 174.700 0.038 0.000 1.117 122 T CA -0.677 61.498 62.100 0.125 0.000 1.006 122 T CB 2.278 71.301 68.868 0.257 0.000 1.191 122 T HN 0.763 nan 8.240 nan 0.000 0.508 123 T N 0.236 114.835 114.554 0.074 0.000 2.718 123 T HA 0.680 5.058 4.350 0.047 0.000 0.306 123 T C -0.779 173.986 174.700 0.109 0.000 1.485 123 T CA -0.112 61.950 62.100 -0.065 0.000 0.997 123 T CB 1.327 70.160 68.868 -0.058 0.000 1.504 123 T HN 1.275 nan 8.240 nan 0.000 0.497 124 T N 0.201 114.811 114.554 0.093 0.000 2.912 124 T HA 0.692 5.071 4.350 0.047 0.000 0.280 124 T C 1.803 176.597 174.700 0.158 0.000 0.989 124 T CA -0.031 62.141 62.100 0.120 0.000 0.995 124 T CB 0.868 69.775 68.868 0.066 0.000 1.077 124 T HN 0.857 nan 8.240 nan 0.000 0.531 125 A N 0.615 123.569 122.820 0.223 0.000 1.927 125 A HA -0.212 4.137 4.320 0.047 0.000 0.220 125 A C 2.232 179.898 177.584 0.137 0.000 1.185 125 A CA 2.109 54.331 52.037 0.310 0.000 0.639 125 A CB -1.275 17.971 19.000 0.411 0.000 0.820 125 A HN 0.885 nan 8.150 nan 0.000 0.451 126 Q N -0.841 118.951 119.800 -0.013 0.000 2.364 126 Q HA -0.114 4.255 4.340 0.047 0.000 0.209 126 Q C 1.081 177.008 176.000 -0.122 0.000 0.977 126 Q CA 1.547 57.261 55.803 -0.148 0.000 0.885 126 Q CB -0.149 28.386 28.738 -0.338 0.000 0.941 126 Q HN 0.867 nan 8.270 nan 0.000 0.464 127 H N -1.880 117.323 119.070 0.221 0.000 3.058 127 H HA 0.183 4.767 4.556 0.047 0.000 0.266 127 H C 1.182 176.534 175.328 0.040 0.000 1.135 127 H CA -0.364 55.749 56.048 0.108 0.000 1.174 127 H CB 0.396 30.116 29.762 -0.070 0.000 1.581 127 H HN 0.134 nan 8.280 nan 0.000 0.553 128 I N 2.854 123.544 120.570 0.200 0.000 2.335 128 I HA -0.276 3.922 4.170 0.047 0.000 0.251 128 I C 2.682 178.807 176.117 0.013 0.000 1.129 128 I CA 1.448 62.786 61.300 0.065 0.000 1.402 128 I CB -0.267 37.640 38.000 -0.155 0.000 1.069 128 I HN 0.338 nan 8.210 nan 0.000 0.424 129 H N -0.153 118.839 119.070 -0.130 0.000 2.521 129 H HA -0.032 4.553 4.556 0.047 0.000 0.286 129 H C 1.301 176.420 175.328 -0.348 0.000 1.034 129 H CA 1.062 56.871 56.048 -0.399 0.000 1.278 129 H CB -0.690 28.724 29.762 -0.580 0.000 1.386 129 H HN 0.525 nan 8.280 nan 0.000 0.567 130 Q N 0.116 119.539 119.800 -0.629 0.000 2.219 130 Q HA 0.132 4.500 4.340 0.047 0.000 0.209 130 Q C 1.615 177.448 176.000 -0.279 0.000 0.854 130 Q CA -0.313 55.195 55.803 -0.491 0.000 0.960 130 Q CB 0.497 28.915 28.738 -0.533 0.000 1.116 130 Q HN 0.202 nan 8.270 nan 0.000 0.500 131 L N 1.538 122.635 121.223 -0.210 0.000 2.046 131 L HA -0.189 4.179 4.340 0.047 0.000 0.208 131 L C 2.415 179.219 176.870 -0.110 0.000 1.077 131 L CA 2.541 57.310 54.840 -0.119 0.000 0.747 131 L CB -0.611 41.425 42.059 -0.039 0.000 0.896 131 L HN 0.070 nan 8.230 nan 0.000 0.432 132 K N -0.292 120.018 120.400 -0.151 0.000 2.063 132 K HA -0.205 4.143 4.320 0.047 0.000 0.208 132 K C 1.981 178.525 176.600 -0.094 0.000 1.048 132 K CA 1.960 58.175 56.287 -0.119 0.000 0.928 132 K CB -1.115 31.281 32.500 -0.173 0.000 0.713 132 K HN 0.683 nan 8.250 nan 0.000 0.442 133 E N -0.264 119.862 120.200 -0.124 0.000 2.106 133 E HA -0.040 4.338 4.350 0.047 0.000 0.192 133 E C 2.506 179.090 176.600 -0.027 0.000 0.984 133 E CA 0.804 57.155 56.400 -0.082 0.000 0.806 133 E CB -0.212 29.413 29.700 -0.124 0.000 0.750 133 E HN 0.602 nan 8.360 nan 0.000 0.458 134 A N 1.929 124.711 122.820 -0.063 0.000 1.902 134 A HA -0.245 4.103 4.320 0.047 0.000 0.217 134 A C 2.087 179.698 177.584 0.046 0.000 1.181 134 A CA 1.749 53.776 52.037 -0.016 0.000 0.623 134 A CB -0.414 18.534 19.000 -0.087 0.000 0.818 134 A HN 0.106 nan 8.150 nan 0.000 0.443 135 K N 0.061 120.462 120.400 0.003 0.000 2.032 135 K HA -0.215 4.134 4.320 0.047 0.000 0.209 135 K C 1.822 178.439 176.600 0.029 0.000 1.048 135 K CA 1.848 58.143 56.287 0.012 0.000 0.927 135 K CB -0.250 32.251 32.500 0.001 0.000 0.712 135 K HN 0.624 nan 8.250 nan 0.000 0.441 136 E N -0.306 119.911 120.200 0.028 0.000 2.153 136 E HA -0.189 4.189 4.350 0.047 0.000 0.194 136 E C 1.860 178.487 176.600 0.044 0.000 0.988 136 E CA 1.107 57.522 56.400 0.025 0.000 0.811 136 E CB -0.224 29.485 29.700 0.015 0.000 0.746 136 E HN 0.346 nan 8.360 nan 0.000 0.466 137 F N 1.541 121.474 119.950 -0.029 0.000 2.113 137 F HA -0.120 4.435 4.527 0.047 0.000 0.297 137 F C 1.868 177.686 175.800 0.031 0.000 1.103 137 F CA 1.226 59.217 58.000 -0.015 0.000 1.248 137 F CB -0.172 38.802 39.000 -0.043 0.000 0.999 137 F HN -0.118 nan 8.300 nan 0.000 0.475 138 L N 0.164 121.347 121.223 -0.066 0.000 2.083 138 L HA -0.197 4.172 4.340 0.047 0.000 0.209 138 L C 2.332 179.233 176.870 0.052 0.000 1.083 138 L CA 1.633 56.444 54.840 -0.048 0.000 0.752 138 L CB -0.756 41.287 42.059 -0.026 0.000 0.899 138 L HN 0.195 nan 8.230 nan 0.000 0.433 139 E N -0.297 119.901 120.200 -0.002 0.000 2.150 139 E HA -0.177 4.201 4.350 0.047 0.000 0.193 139 E C 2.260 178.815 176.600 -0.076 0.000 0.985 139 E CA 1.366 57.765 56.400 -0.002 0.000 0.814 139 E CB -0.040 29.659 29.700 -0.002 0.000 0.752 139 E HN 0.503 nan 8.360 nan 0.000 0.466 140 S N 0.597 116.210 115.700 -0.145 0.000 2.515 140 S HA -0.061 4.437 4.470 0.047 0.000 0.231 140 S C 1.544 176.006 174.600 -0.230 0.000 0.987 140 S CA 0.632 58.730 58.200 -0.170 0.000 0.936 140 S CB 0.141 63.242 63.200 -0.165 0.000 0.766 140 S HN 0.066 nan 8.310 nan 0.000 0.528 141 E N 0.578 120.610 120.200 -0.280 0.000 2.463 141 E HA 0.259 4.637 4.350 0.047 0.000 0.193 141 E C 1.212 177.628 176.600 -0.307 0.000 1.041 141 E CA 0.466 56.710 56.400 -0.260 0.000 0.879 141 E CB 0.378 29.944 29.700 -0.224 0.000 0.997 141 E HN 0.705 nan 8.360 nan 0.000 0.478 142 G N 0.810 109.455 108.800 -0.258 0.000 2.176 142 G HA2 -0.248 3.741 3.960 0.047 0.000 0.232 142 G HA3 -0.248 3.741 3.960 0.047 0.000 0.232 142 G C 0.085 174.744 174.900 -0.401 0.000 0.986 142 G CA -0.215 44.683 45.100 -0.337 0.000 0.643 142 G HN 0.168 nan 8.290 nan 0.000 0.522 143 F N 0.926 120.826 119.950 -0.083 0.000 2.370 143 F HA 0.630 5.185 4.527 0.047 0.000 0.324 143 F C 0.849 176.625 175.800 -0.040 0.000 1.116 143 F CA -0.588 57.381 58.000 -0.052 0.000 1.123 143 F CB 1.048 40.020 39.000 -0.047 0.000 1.238 143 F HN 0.046 nan 8.300 nan 0.000 0.536 144 E N 1.246 121.554 120.200 0.180 0.000 2.133 144 E HA 0.444 4.822 4.350 0.047 0.000 0.274 144 E C -1.605 175.063 176.600 0.113 0.000 0.930 144 E CA -0.544 55.915 56.400 0.100 0.000 0.770 144 E CB 1.349 31.088 29.700 0.066 0.000 1.104 144 E HN 0.396 nan 8.360 nan 0.000 0.403 145 V N 3.908 123.870 119.914 0.079 0.000 2.350 145 V HA 0.181 4.329 4.120 0.047 0.000 0.276 145 V C 0.080 176.202 176.094 0.047 0.000 1.028 145 V CA -0.461 61.873 62.300 0.056 0.000 0.860 145 V CB 1.256 33.101 31.823 0.037 0.000 0.990 145 V HN 0.578 nan 8.190 nan 0.000 0.453 146 S N 6.468 122.196 115.700 0.047 0.000 2.429 146 S HA 0.699 5.198 4.470 0.047 0.000 0.302 146 S C -0.650 173.980 174.600 0.050 0.000 1.115 146 S CA -0.473 57.756 58.200 0.048 0.000 1.095 146 S CB 0.184 63.414 63.200 0.050 0.000 0.987 146 S HN 0.570 nan 8.310 nan 0.000 0.474 147 I N 4.377 124.980 120.570 0.055 0.000 2.439 147 I HA 0.405 4.604 4.170 0.047 0.000 0.285 147 I C 0.814 176.975 176.117 0.074 0.000 1.021 147 I CA -0.792 60.548 61.300 0.067 0.000 1.091 147 I CB 1.818 39.860 38.000 0.070 0.000 1.242 147 I HN 0.724 nan 8.210 nan 0.000 0.439 148 G N 4.599 113.447 108.800 0.079 0.000 2.476 148 G HA2 0.300 4.289 3.960 0.047 0.000 0.269 148 G HA3 0.300 4.289 3.960 0.047 0.000 0.269 148 G C 0.613 175.564 174.900 0.085 0.000 1.195 148 G CA -0.423 44.723 45.100 0.076 0.000 0.843 148 G HN 0.667 nan 8.290 nan 0.000 0.545 149 R N 0.908 121.452 120.500 0.073 0.000 2.115 149 R HA 0.162 4.531 4.340 0.047 0.000 0.226 149 R C 1.632 177.970 176.300 0.063 0.000 1.100 149 R CA 0.844 56.988 56.100 0.074 0.000 0.980 149 R CB -0.289 30.046 30.300 0.059 0.000 0.875 149 R HN 0.953 nan 8.270 nan 0.000 0.445 150 G N 1.647 110.480 108.800 0.054 0.000 2.725 150 G HA2 -0.270 3.718 3.960 0.047 0.000 0.220 150 G HA3 -0.270 3.718 3.960 0.047 0.000 0.220 150 G C -0.873 174.036 174.900 0.015 0.000 1.357 150 G CA -0.092 45.031 45.100 0.038 0.000 0.866 150 G HN 0.422 nan 8.290 nan 0.000 0.548 151 D N -2.400 117.997 120.400 -0.006 0.000 2.624 151 D HA 0.602 5.271 4.640 0.047 0.000 0.257 151 D C 1.828 178.097 176.300 -0.052 0.000 1.167 151 D CA 0.781 54.769 54.000 -0.021 0.000 1.086 151 D CB 0.151 40.939 40.800 -0.019 0.000 1.210 151 D HN 1.143 nan 8.370 nan 0.000 0.631 152 S N -1.540 114.123 115.700 -0.061 0.000 2.507 152 S HA -0.096 4.402 4.470 0.047 0.000 0.235 152 S C 1.482 175.987 174.600 -0.159 0.000 0.988 152 S CA 0.212 58.354 58.200 -0.096 0.000 0.944 152 S CB -0.387 62.767 63.200 -0.077 0.000 0.762 152 S HN 0.353 nan 8.310 nan 0.000 0.526 153 R N 0.323 120.739 120.500 -0.140 0.000 2.240 153 R HA 0.292 4.660 4.340 0.047 0.000 0.203 153 R C 0.166 176.350 176.300 -0.193 0.000 1.011 153 R CA 0.195 56.190 56.100 -0.175 0.000 1.007 153 R CB -0.272 29.954 30.300 -0.123 0.000 0.911 153 R HN 0.412 nan 8.270 nan 0.000 0.468 154 I N 0.339 120.816 120.570 -0.155 0.000 2.499 154 I HA 0.077 4.276 4.170 0.047 0.000 0.296 154 I C 1.321 177.297 176.117 -0.234 0.000 0.992 154 I CA 0.077 61.291 61.300 -0.144 0.000 1.297 154 I CB 1.732 39.700 38.000 -0.053 0.000 1.410 154 I HN -0.095 nan 8.210 nan 0.000 0.507 155 S N 4.384 119.875 115.700 -0.348 0.000 2.441 155 S HA 0.172 4.670 4.470 0.047 0.000 0.224 155 S C -0.128 174.059 174.600 -0.687 0.000 1.043 155 S CA 0.263 58.042 58.200 -0.701 0.000 0.948 155 S CB 0.375 62.786 63.200 -1.315 0.000 0.810 155 S HN 0.529 nan 8.310 nan 0.000 0.504 156 W N 0.973 122.253 121.300 -0.032 0.000 3.032 156 W HA 0.406 5.095 4.660 0.047 0.000 0.335 156 W C -3.276 173.267 176.519 0.041 0.000 1.154 156 W CA -2.798 54.534 57.345 -0.022 0.000 1.204 156 W CB -0.007 29.435 29.460 -0.029 0.000 1.416 156 W HN -0.173 nan 8.180 nan 0.000 0.521 157 P HA 0.123 nan 4.420 nan 0.000 0.266 157 P C 0.819 178.252 177.300 0.222 0.000 1.195 157 P CA 1.889 65.114 63.100 0.208 0.000 0.768 157 P CB 0.470 32.277 31.700 0.180 0.000 0.838 158 G N 1.086 109.989 108.800 0.172 0.000 2.179 158 G HA2 -0.273 3.716 3.960 0.047 0.000 0.260 158 G HA3 -0.273 3.716 3.960 0.047 0.000 0.260 158 G C 0.191 175.202 174.900 0.186 0.000 0.977 158 G CA -0.097 45.099 45.100 0.159 0.000 0.641 158 G HN 0.681 nan 8.290 nan 0.000 0.533 159 Q N 0.686 120.622 119.800 0.227 0.000 2.274 159 Q HA 0.554 4.923 4.340 0.047 0.000 0.256 159 Q C 0.375 176.481 176.000 0.177 0.000 0.927 159 Q CA -0.197 55.754 55.803 0.247 0.000 0.939 159 Q CB 1.525 30.483 28.738 0.367 0.000 1.201 159 Q HN 0.872 nan 8.270 nan 0.000 0.426 160 V N 1.932 121.954 119.914 0.180 0.000 2.881 160 V HA 0.699 4.848 4.120 0.047 0.000 0.316 160 V C -0.566 175.581 176.094 0.088 0.000 1.070 160 V CA -0.920 61.447 62.300 0.112 0.000 0.976 160 V CB 1.606 33.571 31.823 0.236 0.000 1.038 160 V HN 0.802 nan 8.190 nan 0.000 0.446 161 L N 1.570 122.772 121.223 -0.034 0.000 2.301 161 L HA 0.647 5.016 4.340 0.047 0.000 0.264 161 L C 1.684 178.571 176.870 0.029 0.000 1.016 161 L CA -0.272 54.618 54.840 0.084 0.000 0.821 161 L CB 2.089 44.143 42.059 -0.007 0.000 1.346 161 L HN 0.835 nan 8.230 nan 0.000 0.429 162 G N -0.394 108.522 108.800 0.193 0.000 2.448 162 G HA2 -0.209 3.779 3.960 0.047 0.000 0.219 162 G HA3 -0.209 3.779 3.960 0.047 0.000 0.219 162 G C 1.061 176.123 174.900 0.270 0.000 1.127 162 G CA 1.074 46.316 45.100 0.238 0.000 0.766 162 G HN 0.788 nan 8.290 nan 0.000 0.552 163 C N -1.109 118.238 119.300 0.080 0.000 2.780 163 C HA 0.513 5.001 4.460 0.047 0.000 0.287 163 C C 0.219 175.171 174.990 -0.063 0.000 1.288 163 C CA -1.320 57.756 59.018 0.096 0.000 1.713 163 C CB -1.135 26.645 27.740 0.066 0.000 1.955 163 C HN 0.228 nan 8.230 nan 0.000 0.613 164 N N 0.131 118.607 118.700 -0.373 0.000 2.578 164 N HA 0.212 4.981 4.740 0.047 0.000 0.282 164 N C -1.567 173.604 175.510 -0.564 0.000 1.119 164 N CA -0.160 52.699 53.050 -0.320 0.000 0.948 164 N CB 0.907 39.308 38.487 -0.144 0.000 1.546 164 N HN 0.404 nan 8.380 nan 0.000 0.525 165 Y N 1.335 121.664 120.300 0.048 0.000 2.734 165 Y HA 0.119 4.697 4.550 0.047 0.000 0.278 165 Y C 2.032 177.952 175.900 0.034 0.000 1.108 165 Y CA -0.268 57.850 58.100 0.029 0.000 1.211 165 Y CB 0.422 38.862 38.460 -0.034 0.000 1.182 165 Y HN 0.586 nan 8.280 nan 0.000 0.547 166 S N -0.916 114.837 115.700 0.088 0.000 2.400 166 S HA -0.212 4.286 4.470 0.047 0.000 0.232 166 S C 1.946 176.596 174.600 0.083 0.000 1.025 166 S CA 1.472 59.717 58.200 0.076 0.000 0.993 166 S CB -1.141 62.082 63.200 0.038 0.000 0.808 166 S HN 0.423 nan 8.310 nan 0.000 0.478 167 V N -0.797 119.173 119.914 0.093 0.000 2.913 167 V HA 0.328 4.476 4.120 0.047 0.000 0.260 167 V C 2.273 178.432 176.094 0.108 0.000 1.098 167 V CA 1.090 63.450 62.300 0.100 0.000 1.121 167 V CB -1.350 30.543 31.823 0.117 0.000 0.714 167 V HN 0.565 nan 8.190 nan 0.000 0.487 168 A N -0.425 122.471 122.820 0.127 0.000 2.238 168 A HA 0.240 4.588 4.320 0.047 0.000 0.210 168 A C 1.302 178.935 177.584 0.082 0.000 1.179 168 A CA -0.046 52.057 52.037 0.111 0.000 0.827 168 A CB -0.178 18.900 19.000 0.130 0.000 0.856 168 A HN 0.389 nan 8.150 nan 0.000 0.488 169 K N 1.413 121.861 120.400 0.080 0.000 2.737 169 K HA 0.275 4.624 4.320 0.047 0.000 0.251 169 K C -0.072 176.560 176.600 0.053 0.000 1.280 169 K CA 0.182 56.506 56.287 0.062 0.000 1.219 169 K CB -0.875 31.662 32.500 0.062 0.000 1.587 169 K HN 0.436 nan 8.250 nan 0.000 0.279 170 V N -2.463 117.482 119.914 0.052 0.000 3.105 170 V HA 0.550 4.698 4.120 0.047 0.000 0.311 170 V C -0.127 175.994 176.094 0.044 0.000 1.282 170 V CA -1.634 60.694 62.300 0.047 0.000 1.065 170 V CB 1.325 33.179 31.823 0.051 0.000 1.136 170 V HN 0.225 nan 8.190 nan 0.000 0.469 171 R N 0.143 120.668 120.500 0.041 0.000 2.441 171 R HA 0.750 5.118 4.340 0.047 0.000 0.284 171 R C 0.115 176.441 176.300 0.044 0.000 1.070 171 R CA 0.589 56.713 56.100 0.039 0.000 1.047 171 R CB 1.089 31.411 30.300 0.035 0.000 1.016 171 R HN 1.386 nan 8.270 nan 0.000 0.477 172 G N 0.784 109.611 108.800 0.045 0.000 2.377 172 G HA2 0.037 4.025 3.960 0.047 0.000 0.297 172 G HA3 0.037 4.025 3.960 0.047 0.000 0.297 172 G C -0.447 174.486 174.900 0.055 0.000 1.547 172 G CA -0.746 44.386 45.100 0.053 0.000 0.833 172 G HN 0.606 nan 8.290 nan 0.000 0.583 173 E N -0.748 119.491 120.200 0.065 0.000 2.299 173 E HA 0.316 4.694 4.350 0.047 0.000 0.193 173 E C 1.213 177.859 176.600 0.077 0.000 0.998 173 E CA 0.802 57.242 56.400 0.066 0.000 0.851 173 E CB 0.536 30.280 29.700 0.074 0.000 0.795 173 E HN 0.837 nan 8.360 nan 0.000 0.492 174 G N 0.284 109.134 108.800 0.085 0.000 2.559 174 G HA2 0.515 4.504 3.960 0.047 0.000 0.291 174 G HA3 0.515 4.504 3.960 0.047 0.000 0.291 174 G C -1.605 173.341 174.900 0.077 0.000 1.424 174 G CA -0.914 44.244 45.100 0.097 0.000 0.786 174 G HN -0.024 nan 8.290 nan 0.000 0.485 175 I N 0.453 121.068 120.570 0.076 0.000 2.433 175 I HA 0.419 4.617 4.170 0.047 0.000 0.292 175 I C -0.866 175.274 176.117 0.038 0.000 1.001 175 I CA -0.850 60.483 61.300 0.054 0.000 1.119 175 I CB 1.988 40.018 38.000 0.050 0.000 1.289 175 I HN 0.350 nan 8.210 nan 0.000 0.438 176 L N 7.350 128.578 121.223 0.009 0.000 2.282 176 L HA 0.519 4.888 4.340 0.047 0.000 0.288 176 L C -1.288 175.606 176.870 0.040 0.000 1.033 176 L CA -0.053 54.765 54.840 -0.035 0.000 0.807 176 L CB 1.072 43.057 42.059 -0.124 0.000 1.209 176 L HN 0.422 nan 8.230 nan 0.000 0.423 177 F N 6.425 126.327 119.950 -0.080 0.000 2.426 177 F HA 0.625 5.181 4.527 0.049 0.000 0.348 177 F C -0.794 174.970 175.800 -0.060 0.000 1.124 177 F CA -0.865 57.109 58.000 -0.042 0.000 1.008 177 F CB 0.968 39.959 39.000 -0.016 0.000 1.139 177 F HN 0.361 nan 8.300 nan 0.000 0.452 178 I N 6.697 126.712 120.570 -0.925 0.000 2.328 178 I HA 0.697 4.895 4.170 0.047 0.000 0.287 178 I C 0.279 175.769 176.117 -1.046 0.000 1.012 178 I CA -0.212 60.625 61.300 -0.771 0.000 1.195 178 I CB 0.671 38.387 38.000 -0.473 0.000 1.350 178 I HN 0.850 nan 8.210 nan 0.000 0.464 179 G N 3.757 112.105 108.800 -0.753 0.000 2.337 179 G HA2 0.253 4.241 3.960 0.047 0.000 0.298 179 G HA3 0.253 4.241 3.960 0.047 0.000 0.298 179 G C -1.196 173.794 174.900 0.150 0.000 1.335 179 G CA -0.481 44.460 45.100 -0.265 0.000 0.875 179 G HN 0.568 nan 8.290 nan 0.000 0.579 180 S N -1.100 114.821 115.700 0.368 0.000 2.745 180 S HA 0.958 5.456 4.470 0.047 0.000 0.292 180 S C 0.715 175.562 174.600 0.413 0.000 1.133 180 S CA 0.611 59.026 58.200 0.360 0.000 0.998 180 S CB 1.439 64.842 63.200 0.338 0.000 1.087 180 S HN 2.852 nan 8.310 nan 0.000 0.551 181 G N -0.040 108.934 108.800 0.290 0.000 2.781 181 G HA2 -0.116 3.872 3.960 0.047 0.000 0.683 181 G HA3 -0.116 3.872 3.960 0.047 0.000 0.683 181 G C 0.099 175.124 174.900 0.207 0.000 1.390 181 G CA -0.215 45.034 45.100 0.249 0.000 0.850 181 G HN 1.769 nan 8.290 nan 0.000 0.557 182 I N -2.886 117.768 120.570 0.140 0.000 4.070 182 I HA 0.453 4.652 4.170 0.047 0.000 0.328 182 I C 2.033 178.126 176.117 -0.040 0.000 1.298 182 I CA 0.344 61.670 61.300 0.043 0.000 1.173 182 I CB -0.007 38.013 38.000 0.033 0.000 1.051 182 I HN 0.425 nan 8.210 nan 0.000 0.409 183 F N 2.847 122.733 119.950 -0.107 0.000 2.075 183 F HA -0.161 4.394 4.527 0.046 0.000 0.297 183 F C 2.437 178.066 175.800 -0.286 0.000 1.113 183 F CA 2.138 60.028 58.000 -0.183 0.000 1.218 183 F CB -0.395 38.509 39.000 -0.159 0.000 0.984 183 F HN 0.074 nan 8.300 nan 0.000 0.472 184 H N -0.432 118.554 119.070 -0.141 0.000 2.293 184 H HA -0.097 4.488 4.556 0.048 0.000 0.300 184 H C -0.712 174.170 175.328 -0.743 0.000 1.082 184 H CA 2.482 58.308 56.048 -0.370 0.000 1.308 184 H CB -1.889 27.522 29.762 -0.585 0.000 1.375 184 H HN 0.203 nan 8.280 nan 0.000 0.495 185 P HA -0.171 nan 4.420 nan 0.000 0.215 185 P C 1.475 178.481 177.300 -0.491 0.000 1.153 185 P CA 0.934 63.708 63.100 -0.543 0.000 0.853 185 P CB 0.073 31.602 31.700 -0.285 0.000 0.788 186 L N -0.221 120.681 121.223 -0.535 0.000 2.017 186 L HA -0.013 4.355 4.340 0.047 0.000 0.208 186 L C 2.362 178.686 176.870 -0.909 0.000 1.073 186 L CA 2.332 56.807 54.840 -0.609 0.000 0.745 186 L CB -1.704 39.958 42.059 -0.661 0.000 0.894 186 L HN -0.033 nan 8.230 nan 0.000 0.432 187 G N -0.812 107.165 108.800 -1.372 0.000 2.418 187 G HA2 -0.237 3.751 3.960 0.047 0.000 0.217 187 G HA3 -0.237 3.751 3.960 0.047 0.000 0.217 187 G C 1.659 175.497 174.900 -1.769 0.000 1.158 187 G CA 1.008 44.756 45.100 -2.253 0.000 0.771 187 G HN 0.408 nan 8.290 nan 0.000 0.545 188 L N 0.635 121.004 121.223 -1.424 0.000 2.017 188 L HA -0.082 4.286 4.340 0.047 0.000 0.208 188 L C 3.426 179.997 176.870 -0.499 0.000 1.073 188 L CA 1.151 55.469 54.840 -0.870 0.000 0.745 188 L CB -0.369 41.408 42.059 -0.471 0.000 0.894 188 L HN 0.309 nan 8.230 nan 0.000 0.432 189 A N -0.635 121.935 122.820 -0.418 0.000 1.902 189 A HA -0.147 4.202 4.320 0.047 0.000 0.217 189 A C 2.291 179.767 177.584 -0.180 0.000 1.181 189 A CA 1.843 53.746 52.037 -0.223 0.000 0.623 189 A CB -0.759 18.145 19.000 -0.160 0.000 0.818 189 A HN 0.215 nan 8.150 nan 0.000 0.443 190 V N -0.391 119.373 119.914 -0.249 0.000 2.379 190 V HA -0.156 3.993 4.120 0.047 0.000 0.245 190 V C 3.007 179.074 176.094 -0.046 0.000 1.044 190 V CA 1.749 64.013 62.300 -0.059 0.000 1.036 190 V CB -1.100 30.785 31.823 0.102 0.000 0.664 190 V HN 0.591 nan 8.190 nan 0.000 0.453 191 A N 0.477 123.174 122.820 -0.204 0.000 1.969 191 A HA -0.175 4.174 4.320 0.047 0.000 0.218 191 A C 2.356 179.912 177.584 -0.046 0.000 1.169 191 A CA 2.327 54.305 52.037 -0.098 0.000 0.635 191 A CB -0.575 18.323 19.000 -0.170 0.000 0.810 191 A HN 0.633 nan 8.150 nan 0.000 0.445 192 T N -6.431 108.075 114.554 -0.079 0.000 2.990 192 T HA 0.266 4.644 4.350 0.047 0.000 0.250 192 T C 0.833 175.530 174.700 -0.005 0.000 1.041 192 T CA 0.542 62.626 62.100 -0.027 0.000 1.010 192 T CB 0.139 68.989 68.868 -0.031 0.000 1.003 192 T HN 0.309 nan 8.240 nan 0.000 0.499 193 R N 0.493 120.987 120.500 -0.009 0.000 3.953 193 R HA -0.103 4.265 4.340 0.047 0.000 0.340 193 R C -0.426 175.884 176.300 0.016 0.000 1.195 193 R CA 0.975 57.083 56.100 0.014 0.000 0.929 193 R CB -2.183 28.135 30.300 0.030 0.000 1.402 193 R HN 0.545 nan 8.270 nan 0.000 0.540 194 K N 0.289 120.695 120.400 0.010 0.000 2.185 194 K HA 0.389 4.737 4.320 0.047 0.000 0.240 194 K C 0.031 176.655 176.600 0.041 0.000 0.983 194 K CA -1.169 55.136 56.287 0.029 0.000 0.873 194 K CB 1.142 33.662 32.500 0.033 0.000 1.118 194 K HN -0.213 nan 8.250 nan 0.000 0.441 195 K N 1.121 121.566 120.400 0.075 0.000 2.350 195 K HA 0.137 4.485 4.320 0.047 0.000 0.279 195 K C -1.108 175.592 176.600 0.167 0.000 1.027 195 K CA -0.034 56.332 56.287 0.133 0.000 0.969 195 K CB 0.615 33.206 32.500 0.151 0.000 0.954 195 K HN 0.264 nan 8.250 nan 0.000 0.474 196 V N 5.533 125.559 119.914 0.187 0.000 2.656 196 V HA 0.441 4.590 4.120 0.047 0.000 0.307 196 V C -1.197 174.961 176.094 0.108 0.000 1.051 196 V CA -1.065 61.305 62.300 0.117 0.000 0.893 196 V CB 1.507 33.338 31.823 0.014 0.000 0.999 196 V HN 0.664 nan 8.190 nan 0.000 0.426 197 L N 4.592 125.772 121.223 -0.071 0.000 2.325 197 L HA 0.932 5.300 4.340 0.047 0.000 0.281 197 L C 0.031 176.796 176.870 -0.175 0.000 1.004 197 L CA -0.252 54.338 54.840 -0.416 0.000 0.823 197 L CB 1.277 42.821 42.059 -0.858 0.000 1.236 197 L HN 0.766 nan 8.230 nan 0.000 0.415 198 A N 6.392 129.153 122.820 -0.098 0.000 2.305 198 A HA 0.807 5.156 4.320 0.047 0.000 0.322 198 A C -0.706 176.878 177.584 -0.000 0.000 1.187 198 A CA -0.443 51.644 52.037 0.083 0.000 0.825 198 A CB 0.491 19.613 19.000 0.203 0.000 1.164 198 A HN 0.714 nan 8.150 nan 0.000 0.498 199 I N 2.220 122.770 120.570 -0.033 0.000 2.439 199 I HA 0.194 4.393 4.170 0.047 0.000 0.285 199 I C -1.021 175.036 176.117 -0.100 0.000 1.021 199 I CA -0.611 60.649 61.300 -0.066 0.000 1.091 199 I CB 1.991 39.913 38.000 -0.130 0.000 1.242 199 I HN 0.626 nan 8.210 nan 0.000 0.439 200 D N 9.100 129.479 120.400 -0.035 0.000 2.339 200 D HA 0.212 4.880 4.640 0.047 0.000 0.241 200 D C -1.795 174.440 176.300 -0.108 0.000 1.183 200 D CA -2.102 51.887 54.000 -0.019 0.000 0.859 200 D CB 1.914 42.762 40.800 0.079 0.000 1.067 200 D HN 0.175 nan 8.370 nan 0.000 0.484 201 P HA -0.142 nan 4.420 nan 0.000 0.218 201 P C 0.718 177.798 177.300 -0.367 0.000 1.148 201 P CA 1.238 64.076 63.100 -0.437 0.000 0.822 201 P CB 0.074 31.301 31.700 -0.788 0.000 0.784 202 Y N -0.444 119.828 120.300 -0.046 0.000 2.153 202 Y HA -0.132 4.446 4.550 0.047 0.000 0.289 202 Y C 2.652 178.544 175.900 -0.014 0.000 1.127 202 Y CA 1.843 59.937 58.100 -0.011 0.000 1.131 202 Y CB -1.676 36.798 38.460 0.023 0.000 0.995 202 Y HN 0.015 nan 8.280 nan 0.000 0.505 203 T N -2.826 111.819 114.554 0.151 0.000 3.067 203 T HA 0.054 4.432 4.350 0.047 0.000 0.261 203 T C 0.919 175.639 174.700 0.034 0.000 1.110 203 T CA 0.712 62.861 62.100 0.080 0.000 1.113 203 T CB -0.242 68.669 68.868 0.071 0.000 0.917 203 T HN 0.324 nan 8.240 nan 0.000 0.499 204 K N 0.059 120.462 120.400 0.005 0.000 3.407 204 K HA -0.146 4.203 4.320 0.047 0.000 0.312 204 K C 0.457 177.079 176.600 0.038 0.000 1.302 204 K CA 0.310 56.591 56.287 -0.011 0.000 0.931 204 K CB -2.301 30.191 32.500 -0.014 0.000 1.257 204 K HN 0.703 nan 8.250 nan 0.000 0.454 205 A N 0.941 123.783 122.820 0.035 0.000 2.332 205 A HA 0.595 4.943 4.320 0.047 0.000 0.258 205 A C 0.110 177.729 177.584 0.058 0.000 1.087 205 A CA -0.217 51.834 52.037 0.024 0.000 0.802 205 A CB 0.090 19.070 19.000 -0.032 0.000 1.042 205 A HN 0.343 nan 8.150 nan 0.000 0.489 206 F N -0.389 119.526 119.950 -0.059 0.000 2.593 206 F HA 0.817 5.373 4.527 0.047 0.000 0.320 206 F C -0.220 175.508 175.800 -0.120 0.000 1.060 206 F CA -0.870 57.053 58.000 -0.128 0.000 0.940 206 F CB 1.748 40.632 39.000 -0.193 0.000 1.268 206 F HN 0.445 nan 8.300 nan 0.000 0.475 207 S N 1.865 117.540 115.700 -0.043 0.000 2.668 207 S HA 0.396 4.894 4.470 0.047 0.000 0.277 207 S C -2.126 172.444 174.600 -0.051 0.000 1.170 207 S CA -0.515 57.641 58.200 -0.074 0.000 0.994 207 S CB 0.461 63.639 63.200 -0.037 0.000 1.051 207 S HN 0.691 nan 8.310 nan 0.000 0.484 208 W N 5.893 127.292 121.300 0.165 0.000 2.387 208 W HA 0.409 5.097 4.660 0.047 0.000 0.310 208 W C 0.189 176.746 176.519 0.063 0.000 1.181 208 W CA -0.872 56.551 57.345 0.131 0.000 1.333 208 W CB 0.505 30.051 29.460 0.142 0.000 1.286 208 W HN 0.409 nan 8.180 nan 0.000 0.455 209 I N 3.423 124.134 120.570 0.234 0.000 2.648 209 I HA -0.063 4.135 4.170 0.047 0.000 0.284 209 I C 0.165 176.355 176.117 0.121 0.000 1.153 209 I CA 0.119 61.489 61.300 0.117 0.000 1.426 209 I CB 0.414 38.426 38.000 0.020 0.000 1.381 209 I HN 0.404 nan 8.210 nan 0.000 0.571 210 D N 8.292 128.740 120.400 0.081 0.000 2.389 210 D HA 0.356 5.024 4.640 0.047 0.000 0.256 210 D C -1.490 174.843 176.300 0.055 0.000 1.239 210 D CA -1.523 52.519 54.000 0.070 0.000 0.925 210 D CB 1.629 42.473 40.800 0.074 0.000 1.145 210 D HN 0.237 nan 8.370 nan 0.000 0.542 211 P HA -0.130 nan 4.420 nan 0.000 0.222 211 P C 1.178 178.547 177.300 0.115 0.000 1.147 211 P CA 0.325 63.468 63.100 0.072 0.000 0.790 211 P CB 0.591 32.321 31.700 0.049 0.000 0.780 212 E N 0.941 121.184 120.200 0.072 0.000 2.082 212 E HA -0.291 4.087 4.350 0.047 0.000 0.215 212 E C 2.379 179.007 176.600 0.048 0.000 1.048 212 E CA 2.689 59.119 56.400 0.050 0.000 0.869 212 E CB -0.492 29.229 29.700 0.035 0.000 0.773 212 E HN 0.211 nan 8.360 nan 0.000 0.466 213 R N 0.282 120.820 120.500 0.064 0.000 2.117 213 R HA -0.195 4.173 4.340 0.047 0.000 0.243 213 R C 2.316 178.656 176.300 0.067 0.000 1.143 213 R CA 1.974 58.109 56.100 0.059 0.000 0.968 213 R CB -1.791 28.551 30.300 0.071 0.000 0.863 213 R HN 0.367 nan 8.270 nan 0.000 0.444 214 F N 0.890 120.819 119.950 -0.035 0.000 2.113 214 F HA 0.001 4.558 4.527 0.050 0.000 0.297 214 F C 2.141 177.863 175.800 -0.130 0.000 1.103 214 F CA 1.569 59.534 58.000 -0.057 0.000 1.248 214 F CB -0.204 38.764 39.000 -0.054 0.000 0.999 214 F HN 0.125 nan 8.300 nan 0.000 0.475 215 I N 0.176 120.589 120.570 -0.262 0.000 2.361 215 I HA -0.273 3.926 4.170 0.047 0.000 0.251 215 I C 2.485 178.470 176.117 -0.220 0.000 1.133 215 I CA 0.788 61.806 61.300 -0.470 0.000 1.413 215 I CB -0.439 37.434 38.000 -0.213 0.000 1.073 215 I HN 0.108 nan 8.210 nan 0.000 0.424 216 R N 1.187 121.630 120.500 -0.096 0.000 2.062 216 R HA -0.152 4.216 4.340 0.047 0.000 0.231 216 R C 2.586 178.867 176.300 -0.031 0.000 1.136 216 R CA 1.884 57.978 56.100 -0.010 0.000 0.948 216 R CB -0.936 29.356 30.300 -0.014 0.000 0.845 216 R HN 0.330 nan 8.270 nan 0.000 0.430 217 K N 1.441 121.772 120.400 -0.115 0.000 2.209 217 K HA -0.108 4.241 4.320 0.047 0.000 0.204 217 K C 2.090 178.584 176.600 -0.178 0.000 1.048 217 K CA 1.254 57.471 56.287 -0.116 0.000 0.940 217 K CB -0.385 32.052 32.500 -0.105 0.000 0.729 217 K HN 0.040 nan 8.250 nan 0.000 0.451 218 R N -1.210 119.086 120.500 -0.340 0.000 2.075 218 R HA 0.009 4.377 4.340 0.047 0.000 0.226 218 R C 2.053 178.250 176.300 -0.172 0.000 1.114 218 R CA 1.047 56.937 56.100 -0.350 0.000 0.972 218 R CB -0.837 29.091 30.300 -0.620 0.000 0.869 218 R HN 0.738 nan 8.270 nan 0.000 0.437 219 W N 1.280 122.486 121.300 -0.157 0.000 2.374 219 W HA -0.112 4.568 4.660 0.034 0.000 0.288 219 W C 2.352 178.840 176.519 -0.051 0.000 1.218 219 W CA 1.654 58.962 57.345 -0.062 0.000 1.245 219 W CB -0.177 29.249 29.460 -0.056 0.000 1.126 219 W HN 0.177 nan 8.180 nan 0.000 0.545 220 A N -0.711 122.207 122.820 0.163 0.000 1.933 220 A HA -0.278 4.070 4.320 0.047 0.000 0.218 220 A C 1.776 179.389 177.584 0.047 0.000 1.175 220 A CA 1.980 54.073 52.037 0.094 0.000 0.628 220 A CB -0.779 18.245 19.000 0.041 0.000 0.814 220 A HN 0.347 nan 8.150 nan 0.000 0.444 221 Q N -0.106 119.690 119.800 -0.008 0.000 2.123 221 Q HA -0.004 4.364 4.340 0.047 0.000 0.199 221 Q C 1.772 177.751 176.000 -0.036 0.000 0.966 221 Q CA 1.483 57.263 55.803 -0.039 0.000 0.845 221 Q CB -0.352 28.332 28.738 -0.090 0.000 0.907 221 Q HN 0.715 nan 8.270 nan 0.000 0.439 222 I N -0.067 120.464 120.570 -0.065 0.000 2.252 222 I HA -0.260 3.938 4.170 0.047 0.000 0.245 222 I C 2.203 178.336 176.117 0.028 0.000 1.102 222 I CA 0.880 62.121 61.300 -0.098 0.000 1.385 222 I CB -0.591 37.196 38.000 -0.356 0.000 1.064 222 I HN 0.260 nan 8.210 nan 0.000 0.414 223 A N 1.245 124.138 122.820 0.122 0.000 1.865 223 A HA -0.257 4.091 4.320 0.047 0.000 0.217 223 A C 2.329 179.961 177.584 0.079 0.000 1.191 223 A CA 1.858 53.981 52.037 0.144 0.000 0.623 223 A CB -0.591 18.503 19.000 0.156 0.000 0.826 223 A HN 0.312 nan 8.150 nan 0.000 0.444 224 K N -0.530 119.900 120.400 0.051 0.000 2.113 224 K HA -0.139 4.209 4.320 0.047 0.000 0.208 224 K C 2.101 178.710 176.600 0.013 0.000 1.047 224 K CA 1.221 57.524 56.287 0.027 0.000 0.928 224 K CB -0.313 32.194 32.500 0.013 0.000 0.716 224 K HN 0.483 nan 8.250 nan 0.000 0.446 225 A N 0.694 123.524 122.820 0.017 0.000 2.119 225 A HA -0.038 4.310 4.320 0.047 0.000 0.216 225 A C 1.924 179.562 177.584 0.090 0.000 1.152 225 A CA 0.763 52.808 52.037 0.014 0.000 0.708 225 A CB -0.316 18.716 19.000 0.055 0.000 0.805 225 A HN 0.187 nan 8.150 nan 0.000 0.460 226 M N -0.200 119.454 119.600 0.091 0.000 2.358 226 M HA -0.173 4.335 4.480 0.047 0.000 0.264 226 M C 0.626 176.984 176.300 0.097 0.000 1.064 226 M CA 1.492 56.857 55.300 0.108 0.000 1.093 226 M CB -0.321 32.340 32.600 0.100 0.000 1.401 226 M HN 0.361 nan 8.290 nan 0.000 0.440 227 D N 0.349 120.787 120.400 0.063 0.000 2.348 227 D HA 0.141 4.809 4.640 0.047 0.000 0.211 227 D C 0.533 176.854 176.300 0.034 0.000 0.998 227 D CA 0.186 54.214 54.000 0.047 0.000 0.873 227 D CB 0.091 40.908 40.800 0.028 0.000 0.925 227 D HN 0.220 nan 8.370 nan 0.000 0.524 228 A N 0.389 123.214 122.820 0.009 0.000 2.407 228 A HA 0.524 4.873 4.320 0.047 0.000 0.248 228 A C 1.381 179.011 177.584 0.076 0.000 1.082 228 A CA 0.162 52.153 52.037 -0.078 0.000 0.785 228 A CB 0.539 19.291 19.000 -0.414 0.000 1.020 228 A HN 0.186 nan 8.150 nan 0.000 0.489 229 K N 1.280 121.708 120.400 0.047 0.000 2.399 229 K HA 0.248 4.597 4.320 0.047 0.000 0.196 229 K C 0.465 177.187 176.600 0.204 0.000 1.103 229 K CA 0.901 57.279 56.287 0.152 0.000 0.986 229 K CB 0.102 32.653 32.500 0.086 0.000 0.952 229 K HN 0.708 nan 8.250 nan 0.000 0.541 230 K N 0.441 120.886 120.400 0.075 0.000 2.394 230 K HA 0.623 4.972 4.320 0.047 0.000 0.260 230 K C -1.583 175.036 176.600 0.033 0.000 0.967 230 K CA -0.782 55.596 56.287 0.152 0.000 0.855 230 K CB 1.287 33.856 32.500 0.115 0.000 1.101 230 K HN 0.132 nan 8.250 nan 0.000 0.433 231 F N 0.333 120.281 119.950 -0.003 0.000 2.522 231 F HA 0.493 5.047 4.527 0.045 0.000 0.324 231 F C 0.848 176.312 175.800 -0.560 0.000 1.077 231 F CA -0.839 57.037 58.000 -0.207 0.000 0.944 231 F CB 2.141 41.041 39.000 -0.166 0.000 1.175 231 F HN 0.511 nan 8.300 nan 0.000 0.468 232 G N 1.359 109.787 108.800 -0.620 0.000 2.417 232 G HA2 0.563 4.552 3.960 0.047 0.000 0.320 232 G HA3 0.563 4.552 3.960 0.047 0.000 0.320 232 G C -1.724 173.077 174.900 -0.165 0.000 1.204 232 G CA -0.611 43.992 45.100 -0.828 0.000 0.923 232 G HN 0.458 nan 8.290 nan 0.000 0.466 233 V N 4.316 124.135 119.914 -0.159 0.000 2.334 233 V HA 0.336 4.485 4.120 0.047 0.000 0.281 233 V C 0.042 176.129 176.094 -0.011 0.000 1.016 233 V CA -0.523 61.753 62.300 -0.040 0.000 0.832 233 V CB 0.889 32.669 31.823 -0.072 0.000 0.999 233 V HN 0.610 nan 8.190 nan 0.000 0.439 234 I N 6.082 126.686 120.570 0.056 0.000 2.353 234 I HA 0.571 4.769 4.170 0.047 0.000 0.293 234 I C 0.035 176.175 176.117 0.037 0.000 0.992 234 I CA -0.556 60.784 61.300 0.068 0.000 1.268 234 I CB 1.679 39.762 38.000 0.138 0.000 1.387 234 I HN 0.515 nan 8.210 nan 0.000 0.478 235 V N 1.955 121.887 119.914 0.030 0.000 3.046 235 V HA 0.736 4.884 4.120 0.047 0.000 0.316 235 V C -0.356 175.755 176.094 0.029 0.000 1.104 235 V CA -0.608 61.703 62.300 0.019 0.000 1.006 235 V CB 1.818 33.645 31.823 0.007 0.000 1.058 235 V HN 0.711 nan 8.190 nan 0.000 0.440 236 S N 0.778 116.491 115.700 0.022 0.000 2.532 236 S HA 0.575 5.073 4.470 0.047 0.000 0.301 236 S C 0.657 175.270 174.600 0.021 0.000 1.083 236 S CA -0.507 57.709 58.200 0.026 0.000 1.025 236 S CB 1.460 64.673 63.200 0.022 0.000 1.056 236 S HN 1.082 nan 8.310 nan 0.000 0.494 237 I N 0.734 121.320 120.570 0.026 0.000 3.428 237 I HA 0.279 4.478 4.170 0.047 0.000 0.286 237 I C 0.388 176.520 176.117 0.025 0.000 1.287 237 I CA -0.222 61.093 61.300 0.024 0.000 1.396 237 I CB -0.325 37.693 38.000 0.029 0.000 1.062 237 I HN 0.395 nan 8.210 nan 0.000 0.471 238 K N 2.606 123.023 120.400 0.028 0.000 2.511 238 K HA 0.004 4.353 4.320 0.047 0.000 0.280 238 K C 0.824 177.433 176.600 0.014 0.000 1.008 238 K CA 0.095 56.401 56.287 0.031 0.000 1.050 238 K CB 0.846 33.368 32.500 0.036 0.000 0.889 238 K HN 0.195 nan 8.250 nan 0.000 0.484 239 K N 1.638 122.046 120.400 0.013 0.000 2.052 239 K HA -0.217 4.131 4.320 0.047 0.000 0.215 239 K C 1.800 178.387 176.600 -0.021 0.000 1.053 239 K CA 1.975 58.261 56.287 -0.002 0.000 0.934 239 K CB -0.218 32.283 32.500 0.001 0.000 0.717 239 K HN 0.860 nan 8.250 nan 0.000 0.450 240 G N -0.330 108.450 108.800 -0.033 0.000 3.026 240 G HA2 -0.117 3.871 3.960 0.047 0.000 0.208 240 G HA3 -0.117 3.871 3.960 0.047 0.000 0.208 240 G C 0.853 175.728 174.900 -0.041 0.000 1.169 240 G CA -0.023 45.043 45.100 -0.057 0.000 0.788 240 G HN 0.322 nan 8.290 nan 0.000 0.533 241 Q N -1.106 118.681 119.800 -0.022 0.000 2.245 241 Q HA 0.238 4.606 4.340 0.047 0.000 0.236 241 Q C 0.115 176.108 176.000 -0.011 0.000 0.842 241 Q CA -0.530 55.264 55.803 -0.015 0.000 0.945 241 Q CB 0.744 29.479 28.738 -0.005 0.000 1.122 241 Q HN 0.336 nan 8.270 nan 0.000 0.506 242 L N 2.209 123.427 121.223 -0.009 0.000 2.500 242 L HA 0.061 4.429 4.340 0.047 0.000 0.272 242 L C -0.450 176.413 176.870 -0.012 0.000 1.149 242 L CA 0.931 55.767 54.840 -0.006 0.000 0.897 242 L CB 0.243 42.301 42.059 -0.002 0.000 1.178 242 L HN -0.032 nan 8.230 nan 0.000 0.473 243 R N 4.939 125.431 120.500 -0.012 0.000 2.681 243 R HA 0.151 4.519 4.340 0.047 0.000 0.277 243 R C 0.618 176.907 176.300 -0.017 0.000 1.563 243 R CA -0.509 55.581 56.100 -0.017 0.000 1.673 243 R CB 0.498 30.786 30.300 -0.021 0.000 1.258 243 R HN 0.610 nan 8.270 nan 0.000 0.650 244 L N 1.329 122.544 121.223 -0.014 0.000 2.027 244 L HA -0.056 4.312 4.340 0.047 0.000 0.206 244 L C 2.186 179.045 176.870 -0.018 0.000 1.074 244 L CA 2.166 56.997 54.840 -0.014 0.000 0.745 244 L CB -0.253 41.801 42.059 -0.009 0.000 0.898 244 L HN 0.518 nan 8.230 nan 0.000 0.433 245 A N -0.955 121.854 122.820 -0.018 0.000 1.908 245 A HA -0.288 4.061 4.320 0.047 0.000 0.218 245 A C 2.325 179.893 177.584 -0.025 0.000 1.181 245 A CA 1.922 53.947 52.037 -0.019 0.000 0.627 245 A CB -0.730 18.259 19.000 -0.017 0.000 0.818 245 A HN 0.598 nan 8.150 nan 0.000 0.445 246 E N -0.371 119.812 120.200 -0.028 0.000 2.106 246 E HA -0.070 4.309 4.350 0.047 0.000 0.192 246 E C 2.092 178.667 176.600 -0.042 0.000 0.984 246 E CA 0.935 57.314 56.400 -0.035 0.000 0.806 246 E CB -0.228 29.451 29.700 -0.035 0.000 0.750 246 E HN 0.558 nan 8.360 nan 0.000 0.458 247 A N 1.305 124.103 122.820 -0.037 0.000 1.873 247 A HA -0.168 4.181 4.320 0.047 0.000 0.215 247 A C 1.996 179.553 177.584 -0.046 0.000 1.186 247 A CA 1.501 53.514 52.037 -0.041 0.000 0.616 247 A CB -0.332 18.649 19.000 -0.031 0.000 0.823 247 A HN 0.120 nan 8.150 nan 0.000 0.442 248 K N -0.672 119.706 120.400 -0.037 0.000 2.152 248 K HA -0.172 4.176 4.320 0.047 0.000 0.206 248 K C 2.313 178.889 176.600 -0.040 0.000 1.048 248 K CA 1.351 57.616 56.287 -0.035 0.000 0.933 248 K CB -0.180 32.305 32.500 -0.026 0.000 0.721 248 K HN 0.412 nan 8.250 nan 0.000 0.447 249 R N 1.154 121.630 120.500 -0.041 0.000 2.090 249 R HA -0.072 4.297 4.340 0.047 0.000 0.228 249 R C 1.955 178.218 176.300 -0.061 0.000 1.110 249 R CA 0.927 57.001 56.100 -0.043 0.000 0.973 249 R CB 0.021 30.297 30.300 -0.040 0.000 0.869 249 R HN 0.105 nan 8.270 nan 0.000 0.440 250 I N 0.899 121.424 120.570 -0.076 0.000 2.315 250 I HA -0.178 4.020 4.170 0.047 0.000 0.248 250 I C 2.437 178.481 176.117 -0.121 0.000 1.117 250 I CA 0.730 61.964 61.300 -0.109 0.000 1.404 250 I CB -0.897 37.036 38.000 -0.111 0.000 1.071 250 I HN -0.015 nan 8.210 nan 0.000 0.419 251 V N 1.120 120.979 119.914 -0.092 0.000 2.261 251 V HA -0.286 3.862 4.120 0.047 0.000 0.246 251 V C 2.639 178.692 176.094 -0.069 0.000 1.047 251 V CA 1.933 64.182 62.300 -0.086 0.000 1.015 251 V CB -0.675 31.110 31.823 -0.065 0.000 0.642 251 V HN 0.369 nan 8.190 nan 0.000 0.446 252 K N -0.461 119.909 120.400 -0.050 0.000 2.063 252 K HA -0.228 4.120 4.320 0.047 0.000 0.208 252 K C 2.126 178.715 176.600 -0.019 0.000 1.048 252 K CA 1.718 57.987 56.287 -0.030 0.000 0.928 252 K CB -0.249 32.237 32.500 -0.024 0.000 0.713 252 K HN 0.312 nan 8.250 nan 0.000 0.442 253 L N 1.168 122.371 121.223 -0.034 0.000 2.056 253 L HA -0.106 4.263 4.340 0.047 0.000 0.207 253 L C 1.885 178.749 176.870 -0.010 0.000 1.078 253 L CA 1.448 56.284 54.840 -0.006 0.000 0.749 253 L CB -0.226 41.788 42.059 -0.076 0.000 0.901 253 L HN 0.203 nan 8.230 nan 0.000 0.433 254 L N -0.965 120.179 121.223 -0.132 0.000 2.093 254 L HA -0.188 4.181 4.340 0.047 0.000 0.208 254 L C 2.516 179.345 176.870 -0.068 0.000 1.085 254 L CA 1.182 55.896 54.840 -0.210 0.000 0.755 254 L CB -0.430 41.401 42.059 -0.379 0.000 0.904 254 L HN 0.213 nan 8.230 nan 0.000 0.435 255 K N -0.175 120.205 120.400 -0.032 0.000 2.025 255 K HA -0.161 4.187 4.320 0.047 0.000 0.207 255 K C 2.142 178.752 176.600 0.016 0.000 1.049 255 K CA 1.034 57.319 56.287 -0.002 0.000 0.933 255 K CB -0.082 32.414 32.500 -0.007 0.000 0.714 255 K HN 0.131 nan 8.250 nan 0.000 0.438 256 K N 0.492 120.911 120.400 0.031 0.000 2.113 256 K HA -0.164 4.184 4.320 0.047 0.000 0.208 256 K C 1.088 177.635 176.600 -0.088 0.000 1.047 256 K CA 1.431 57.705 56.287 -0.023 0.000 0.928 256 K CB -0.171 32.312 32.500 -0.027 0.000 0.716 256 K HN 0.318 nan 8.250 nan 0.000 0.446 257 H N -0.983 118.051 119.070 -0.059 0.000 2.610 257 H HA 0.172 4.735 4.556 0.011 0.000 0.302 257 H C 0.727 176.035 175.328 -0.035 0.000 1.063 257 H CA 0.483 56.501 56.048 -0.050 0.000 1.159 257 H CB 0.218 29.937 29.762 -0.072 0.000 1.427 257 H HN 0.408 nan 8.280 nan 0.000 0.553 258 G N 0.865 109.697 108.800 0.053 0.000 2.176 258 G HA2 -0.340 3.649 3.960 0.047 0.000 0.252 258 G HA3 -0.340 3.649 3.960 0.047 0.000 0.252 258 G C 0.174 175.110 174.900 0.060 0.000 1.024 258 G CA -0.100 45.027 45.100 0.044 0.000 0.755 258 G HN 0.315 nan 8.290 nan 0.000 0.507 259 R N 0.082 120.611 120.500 0.049 0.000 2.732 259 R HA 0.654 5.023 4.340 0.047 0.000 0.278 259 R C 0.287 176.633 176.300 0.077 0.000 0.976 259 R CA -0.636 55.511 56.100 0.079 0.000 0.963 259 R CB 0.927 31.223 30.300 -0.007 0.000 1.150 259 R HN 0.425 nan 8.270 nan 0.000 0.478 260 E N 0.583 120.867 120.200 0.140 0.000 2.301 260 E HA 0.616 4.994 4.350 0.047 0.000 0.275 260 E C -0.954 175.729 176.600 0.138 0.000 1.030 260 E CA -0.623 55.849 56.400 0.121 0.000 0.852 260 E CB 1.655 31.438 29.700 0.138 0.000 1.060 260 E HN 0.560 nan 8.360 nan 0.000 0.401 261 A N 2.781 125.641 122.820 0.067 0.000 2.520 261 A HA 0.692 5.041 4.320 0.047 0.000 0.298 261 A C -1.127 176.427 177.584 -0.049 0.000 1.051 261 A CA -0.702 51.336 52.037 0.002 0.000 0.690 261 A CB 1.711 20.677 19.000 -0.058 0.000 1.281 261 A HN 0.500 nan 8.150 nan 0.000 0.402 262 R N 1.738 122.127 120.500 -0.185 0.000 2.574 262 R HA 0.517 4.886 4.340 0.047 0.000 0.288 262 R C -1.509 174.644 176.300 -0.244 0.000 1.004 262 R CA -0.645 55.333 56.100 -0.204 0.000 0.895 262 R CB 1.278 31.437 30.300 -0.235 0.000 1.191 262 R HN 0.689 nan 8.270 nan 0.000 0.444 263 L N 6.323 127.465 121.223 -0.135 0.000 2.360 263 L HA 0.439 4.807 4.340 0.047 0.000 0.276 263 L C -0.831 175.979 176.870 -0.100 0.000 1.121 263 L CA 0.087 54.868 54.840 -0.099 0.000 0.845 263 L CB 0.359 42.385 42.059 -0.055 0.000 1.143 263 L HN 0.754 nan 8.230 nan 0.000 0.452 264 I N 5.475 125.997 120.570 -0.080 0.000 2.406 264 I HA 0.317 4.516 4.170 0.047 0.000 0.290 264 I C -0.397 175.731 176.117 0.018 0.000 0.999 264 I CA -0.746 60.531 61.300 -0.038 0.000 1.124 264 I CB 2.124 40.107 38.000 -0.028 0.000 1.289 264 I HN 0.208 nan 8.210 nan 0.000 0.441 265 V N 7.397 127.332 119.914 0.036 0.000 2.394 265 V HA 0.520 4.669 4.120 0.047 0.000 0.282 265 V C 0.179 176.310 176.094 0.063 0.000 1.031 265 V CA -0.217 62.109 62.300 0.043 0.000 0.881 265 V CB 1.316 33.160 31.823 0.035 0.000 0.982 265 V HN 0.705 nan 8.190 nan 0.000 0.451 266 M N 2.844 122.479 119.600 0.057 0.000 2.846 266 M HA 0.496 5.004 4.480 0.047 0.000 0.282 266 M C 0.542 176.869 176.300 0.044 0.000 1.266 266 M CA -0.707 54.627 55.300 0.057 0.000 0.766 266 M CB 1.955 34.593 32.600 0.064 0.000 1.739 266 M HN 0.516 nan 8.290 nan 0.000 0.442 267 N N 0.016 118.739 118.700 0.038 0.000 2.831 267 N HA 0.108 4.876 4.740 0.047 0.000 0.233 267 N C -0.853 174.676 175.510 0.031 0.000 1.031 267 N CA 0.533 53.605 53.050 0.037 0.000 1.198 267 N CB 0.577 39.088 38.487 0.040 0.000 1.595 267 N HN 0.578 nan 8.380 nan 0.000 0.588 268 D N 1.376 121.789 120.400 0.021 0.000 2.308 268 D HA 0.156 4.825 4.640 0.047 0.000 0.251 268 D C -0.497 175.803 176.300 0.001 0.000 1.127 268 D CA -0.098 53.903 54.000 0.002 0.000 0.876 268 D CB 2.113 42.903 40.800 -0.016 0.000 1.176 268 D HN -0.056 nan 8.370 nan 0.000 0.446 269 V N 4.143 124.065 119.914 0.014 0.000 2.322 269 V HA 0.145 4.293 4.120 0.047 0.000 0.258 269 V C 0.129 176.262 176.094 0.065 0.000 1.074 269 V CA -0.416 61.925 62.300 0.068 0.000 0.909 269 V CB -0.537 31.357 31.823 0.119 0.000 1.090 269 V HN 0.353 nan 8.190 nan 0.000 0.486 270 N N 2.990 121.674 118.700 -0.027 0.000 2.407 270 N HA 0.269 5.038 4.740 0.047 0.000 0.277 270 N C 0.354 175.722 175.510 -0.235 0.000 0.995 270 N CA -0.757 52.201 53.050 -0.154 0.000 0.903 270 N CB 1.638 39.956 38.487 -0.281 0.000 1.218 270 N HN 0.602 nan 8.380 nan 0.000 0.487 271 Y N 2.841 122.777 120.300 -0.608 0.000 2.256 271 Y HA -0.248 4.330 4.550 0.047 0.000 0.288 271 Y C 1.634 177.240 175.900 -0.490 0.000 1.155 271 Y CA 1.940 59.318 58.100 -1.202 0.000 1.203 271 Y CB -0.166 36.871 38.460 -2.371 0.000 0.980 271 Y HN 0.640 nan 8.280 nan 0.000 0.530 272 H N 0.089 118.785 119.070 -0.624 0.000 2.390 272 H HA -0.142 4.442 4.556 0.047 0.000 0.298 272 H C 1.906 176.954 175.328 -0.467 0.000 1.106 272 H CA 1.864 57.611 56.048 -0.502 0.000 1.297 272 H CB -0.453 29.147 29.762 -0.270 0.000 1.375 272 H HN 0.363 nan 8.280 nan 0.000 0.509 273 K N 0.250 120.504 120.400 -0.243 0.000 2.439 273 K HA 0.065 4.414 4.320 0.047 0.000 0.197 273 K C 1.268 177.692 176.600 -0.293 0.000 1.041 273 K CA 0.538 56.691 56.287 -0.223 0.000 0.970 273 K CB 0.293 32.713 32.500 -0.132 0.000 0.773 273 K HN 0.257 nan 8.250 nan 0.000 0.479 274 L N 0.387 121.379 121.223 -0.384 0.000 2.640 274 L HA 0.086 4.455 4.340 0.047 0.000 0.230 274 L C 1.365 178.068 176.870 -0.279 0.000 1.123 274 L CA 0.051 54.755 54.840 -0.227 0.000 0.900 274 L CB -0.070 41.895 42.059 -0.157 0.000 1.146 274 L HN 0.113 nan 8.230 nan 0.000 0.484 275 E N 1.229 121.122 120.200 -0.513 0.000 2.219 275 E HA -0.179 4.200 4.350 0.047 0.000 0.198 275 E C 2.086 178.576 176.600 -0.184 0.000 0.998 275 E CA 1.282 57.456 56.400 -0.376 0.000 0.818 275 E CB -0.142 29.308 29.700 -0.417 0.000 0.741 275 E HN 0.575 nan 8.360 nan 0.000 0.477 276 G N 0.331 108.971 108.800 -0.266 0.000 2.813 276 G HA2 -0.005 3.983 3.960 0.047 0.000 0.209 276 G HA3 -0.005 3.983 3.960 0.047 0.000 0.209 276 G C 0.363 175.169 174.900 -0.157 0.000 1.150 276 G CA -0.400 44.563 45.100 -0.228 0.000 0.785 276 G HN 0.025 nan 8.290 nan 0.000 0.535 277 F N 0.716 120.650 119.950 -0.028 0.000 2.406 277 F HA 0.232 4.788 4.527 0.049 0.000 0.327 277 F C -0.318 175.336 175.800 -0.244 0.000 1.153 277 F CA -2.067 55.867 58.000 -0.110 0.000 1.218 277 F CB 1.412 40.478 39.000 0.110 0.000 1.215 277 F HN -0.067 nan 8.300 nan 0.000 0.570 278 P HA -0.028 nan 4.420 nan 0.000 0.245 278 P C -0.221 176.861 177.300 -0.363 0.000 1.206 278 P CA 0.419 63.324 63.100 -0.325 0.000 0.781 278 P CB -0.059 31.443 31.700 -0.331 0.000 0.994 279 F N 1.543 121.508 119.950 0.025 0.000 2.602 279 F HA 0.031 4.585 4.527 0.045 0.000 0.367 279 F C 1.800 177.470 175.800 -0.217 0.000 1.126 279 F CA 0.361 58.241 58.000 -0.201 0.000 1.321 279 F CB -0.117 38.583 39.000 -0.500 0.000 1.094 279 F HN -0.096 nan 8.300 nan 0.000 0.594 280 E N 0.983 121.104 120.200 -0.132 0.000 2.340 280 E HA 0.373 4.751 4.350 0.047 0.000 0.194 280 E C 0.167 176.618 176.600 -0.247 0.000 0.996 280 E CA 0.359 56.666 56.400 -0.154 0.000 0.869 280 E CB 0.406 30.004 29.700 -0.170 0.000 0.835 280 E HN 0.598 nan 8.360 nan 0.000 0.493 281 A N 0.192 122.702 122.820 -0.517 0.000 2.587 281 A HA 0.658 5.006 4.320 0.047 0.000 0.293 281 A C -1.866 175.416 177.584 -0.504 0.000 1.087 281 A CA -0.606 51.146 52.037 -0.475 0.000 0.692 281 A CB 0.923 19.439 19.000 -0.807 0.000 1.291 281 A HN 0.085 nan 8.150 nan 0.000 0.407 282 Y N -0.537 119.788 120.300 0.042 0.000 2.536 282 Y HA 0.614 5.195 4.550 0.051 0.000 0.347 282 Y C -0.229 175.710 175.900 0.065 0.000 1.000 282 Y CA -0.763 57.413 58.100 0.125 0.000 1.051 282 Y CB 2.641 41.279 38.460 0.298 0.000 1.259 282 Y HN 0.456 nan 8.280 nan 0.000 0.468 283 V N 3.266 123.311 119.914 0.218 0.000 2.483 283 V HA 0.426 4.574 4.120 0.047 0.000 0.297 283 V C -0.903 175.217 176.094 0.044 0.000 1.027 283 V CA -0.897 61.446 62.300 0.072 0.000 0.855 283 V CB 1.677 33.520 31.823 0.033 0.000 0.995 283 V HN 0.509 nan 8.190 nan 0.000 0.424 284 V N 5.690 125.581 119.914 -0.038 0.000 2.370 284 V HA 0.376 4.524 4.120 0.047 0.000 0.279 284 V C -0.011 176.056 176.094 -0.045 0.000 1.029 284 V CA -0.371 61.910 62.300 -0.031 0.000 0.870 284 V CB 1.893 33.661 31.823 -0.093 0.000 0.984 284 V HN 0.638 nan 8.190 nan 0.000 0.451 285 V N 5.369 125.270 119.914 -0.022 0.000 2.233 285 V HA 0.790 4.938 4.120 0.047 0.000 0.261 285 V C 0.428 176.510 176.094 -0.020 0.000 1.076 285 V CA 0.681 62.962 62.300 -0.032 0.000 1.001 285 V CB -0.024 31.780 31.823 -0.032 0.000 1.206 285 V HN 1.051 nan 8.190 nan 0.000 0.468 286 A N 1.057 123.863 122.820 -0.023 0.000 3.169 286 A HA 0.411 4.760 4.320 0.047 0.000 0.146 286 A C 0.058 177.631 177.584 -0.019 0.000 1.265 286 A CA 0.250 52.279 52.037 -0.015 0.000 2.339 286 A CB 0.302 19.301 19.000 -0.002 0.000 2.810 286 A HN 0.521 nan 8.150 nan 0.000 1.169 287 C N 3.099 122.387 119.300 -0.020 0.000 2.566 287 C HA 0.535 5.023 4.460 0.047 0.000 0.393 287 C C -0.855 174.116 174.990 -0.033 0.000 1.309 287 C CA -0.789 58.216 59.018 -0.023 0.000 1.801 287 C CB 0.373 28.090 27.740 -0.038 0.000 2.493 287 C HN 0.479 nan 8.230 nan 0.000 0.575 288 P HA -0.091 nan 4.420 nan 0.000 0.226 288 P C 1.328 178.627 177.300 -0.001 0.000 1.153 288 P CA 1.087 64.174 63.100 -0.022 0.000 0.777 288 P CB -0.064 31.633 31.700 -0.005 0.000 0.794 289 R N -0.193 120.278 120.500 -0.048 0.000 2.152 289 R HA -0.049 4.319 4.340 0.047 0.000 0.232 289 R C 2.125 178.318 176.300 -0.178 0.000 1.117 289 R CA 0.778 56.724 56.100 -0.257 0.000 0.981 289 R CB -0.566 29.495 30.300 -0.399 0.000 0.870 289 R HN 0.095 nan 8.270 nan 0.000 0.451 290 V N 1.587 121.431 119.914 -0.117 0.000 2.244 290 V HA -0.151 3.997 4.120 0.047 0.000 0.244 290 V C -0.853 175.128 176.094 -0.188 0.000 1.042 290 V CA 1.874 64.122 62.300 -0.087 0.000 1.006 290 V CB -0.906 30.902 31.823 -0.025 0.000 0.641 290 V HN 0.325 nan 8.190 nan 0.000 0.446 291 P HA -0.025 nan 4.420 nan 0.000 0.224 291 P C 1.449 178.639 177.300 -0.182 0.000 1.157 291 P CA 1.010 63.883 63.100 -0.377 0.000 0.799 291 P CB 0.125 31.617 31.700 -0.346 0.000 0.809 292 L N -0.820 120.381 121.223 -0.037 0.000 2.567 292 L HA 0.248 4.616 4.340 0.047 0.000 0.225 292 L C 0.806 177.881 176.870 0.342 0.000 1.119 292 L CA 0.920 55.872 54.840 0.186 0.000 0.871 292 L CB -1.047 41.134 42.059 0.204 0.000 1.036 292 L HN -0.024 nan 8.230 nan 0.000 0.459 299 R N 0.813 121.010 120.500 -0.505 0.000 2.235 299 R HA 0.376 4.744 4.340 0.047 0.000 0.213 299 R C 0.809 177.114 176.300 0.009 0.000 1.059 299 R CA 1.832 57.899 56.100 -0.055 0.000 0.997 299 R CB -0.599 29.790 30.300 0.148 0.000 0.884 299 R HN 0.400 nan 8.270 nan 0.000 0.462 300 K N 1.037 121.433 120.400 -0.006 0.000 2.267 300 K HA 0.653 5.001 4.320 0.047 0.000 0.246 300 K C -2.953 173.726 176.600 0.132 0.000 0.954 300 K CA -2.246 54.126 56.287 0.142 0.000 0.824 300 K CB 1.006 33.716 32.500 0.349 0.000 1.167 300 K HN 0.156 nan 8.250 nan 0.000 0.431 301 P HA 0.142 nan 4.420 nan 0.000 0.263 301 P C -0.758 176.568 177.300 0.042 0.000 1.195 301 P CA -0.231 62.880 63.100 0.018 0.000 0.762 301 P CB 0.937 32.626 31.700 -0.020 0.000 0.799 302 V N 6.005 125.851 119.914 -0.114 0.000 2.540 302 V HA 0.577 4.725 4.120 0.047 0.000 0.302 302 V C -0.889 175.042 176.094 -0.272 0.000 1.035 302 V CA -0.561 61.570 62.300 -0.282 0.000 0.873 302 V CB 0.914 32.108 31.823 -1.048 0.000 0.992 302 V HN 0.307 nan 8.190 nan 0.000 0.428 303 L N 4.639 125.758 121.223 -0.173 0.000 2.303 303 L HA 0.754 5.123 4.340 0.047 0.000 0.256 303 L C 0.247 177.025 176.870 -0.154 0.000 1.034 303 L CA -0.743 54.005 54.840 -0.155 0.000 0.832 303 L CB 2.534 44.537 42.059 -0.093 0.000 1.403 303 L HN 0.718 nan 8.230 nan 0.000 0.419 304 T N -3.825 110.631 114.554 -0.164 0.000 2.912 304 T HA 0.394 4.773 4.350 0.047 0.000 0.280 304 T C -2.211 172.397 174.700 -0.153 0.000 0.989 304 T CA -1.873 60.132 62.100 -0.159 0.000 0.995 304 T CB 1.673 70.428 68.868 -0.188 0.000 1.077 304 T HN 0.293 nan 8.240 nan 0.000 0.531 305 P HA -0.078 nan 4.420 nan 0.000 0.216 305 P C 1.526 178.726 177.300 -0.166 0.000 1.150 305 P CA 1.012 64.032 63.100 -0.133 0.000 0.837 305 P CB 0.087 31.724 31.700 -0.105 0.000 0.786 306 K N 0.156 120.440 120.400 -0.192 0.000 2.026 306 K HA -0.144 4.205 4.320 0.047 0.000 0.208 306 K C 1.932 178.355 176.600 -0.295 0.000 1.048 306 K CA 1.503 57.647 56.287 -0.239 0.000 0.929 306 K CB -0.813 31.509 32.500 -0.296 0.000 0.713 306 K HN 0.358 nan 8.250 nan 0.000 0.439 307 E N 0.788 120.796 120.200 -0.319 0.000 2.150 307 E HA -0.118 4.260 4.350 0.047 0.000 0.193 307 E C 2.006 178.450 176.600 -0.261 0.000 0.985 307 E CA 0.663 56.865 56.400 -0.330 0.000 0.814 307 E CB -0.134 29.401 29.700 -0.274 0.000 0.752 307 E HN -0.010 nan 8.360 nan 0.000 0.466 308 V N 1.314 121.102 119.914 -0.209 0.000 2.515 308 V HA -0.244 3.905 4.120 0.047 0.000 0.250 308 V C 1.798 177.753 176.094 -0.231 0.000 1.058 308 V CA 1.825 64.006 62.300 -0.199 0.000 1.064 308 V CB -0.131 31.573 31.823 -0.199 0.000 0.675 308 V HN 0.211 nan 8.190 nan 0.000 0.461 309 E N -0.189 119.881 120.200 -0.217 0.000 2.072 309 E HA -0.186 4.193 4.350 0.047 0.000 0.191 309 E C 2.116 178.609 176.600 -0.179 0.000 0.985 309 E CA 1.760 58.042 56.400 -0.198 0.000 0.801 309 E CB -0.173 29.430 29.700 -0.162 0.000 0.750 309 E HN 0.630 nan 8.360 nan 0.000 0.452 310 I N 1.013 121.462 120.570 -0.203 0.000 2.179 310 I HA -0.269 3.930 4.170 0.047 0.000 0.242 310 I C 2.560 178.582 176.117 -0.159 0.000 1.088 310 I CA 0.743 61.932 61.300 -0.186 0.000 1.357 310 I CB -0.181 37.613 38.000 -0.343 0.000 1.051 310 I HN 0.171 nan 8.210 nan 0.000 0.409 311 L N 0.727 121.829 121.223 -0.202 0.000 2.042 311 L HA -0.200 4.169 4.340 0.047 0.000 0.210 311 L C 2.063 178.881 176.870 -0.087 0.000 1.076 311 L CA 1.745 56.512 54.840 -0.121 0.000 0.749 311 L CB -0.181 41.819 42.059 -0.099 0.000 0.893 311 L HN 0.186 nan 8.230 nan 0.000 0.432 312 L N 0.226 121.347 121.223 -0.169 0.000 2.627 312 L HA 0.156 4.524 4.340 0.047 0.000 0.233 312 L C 1.564 178.368 176.870 -0.110 0.000 1.144 312 L CA 0.480 55.189 54.840 -0.220 0.000 0.892 312 L CB -0.896 40.856 42.059 -0.511 0.000 1.039 312 L HN 0.616 nan 8.230 nan 0.000 0.442 313 G N 0.448 109.222 108.800 -0.044 0.000 2.175 313 G HA2 -0.317 3.671 3.960 0.047 0.000 0.265 313 G HA3 -0.317 3.671 3.960 0.047 0.000 0.265 313 G C 0.761 175.666 174.900 0.008 0.000 0.979 313 G CA 0.502 45.613 45.100 0.019 0.000 0.663 313 G HN 0.426 nan 8.290 nan 0.000 0.533 314 L N -0.737 120.462 121.223 -0.041 0.000 2.612 314 L HA 0.357 4.725 4.340 0.047 0.000 0.230 314 L C 1.270 178.124 176.870 -0.026 0.000 1.140 314 L CA 0.446 55.271 54.840 -0.025 0.000 0.896 314 L CB 0.121 42.146 42.059 -0.056 0.000 1.065 314 L HN 0.351 nan 8.230 nan 0.000 0.447 315 R N -0.353 120.132 120.500 -0.024 0.000 2.566 315 R HA 0.206 4.574 4.340 0.047 0.000 0.271 315 R C -0.115 176.202 176.300 0.030 0.000 1.071 315 R CA -0.309 55.780 56.100 -0.018 0.000 0.915 315 R CB 2.030 32.289 30.300 -0.069 0.000 1.228 315 R HN -0.192 nan 8.270 nan 0.000 0.449 316 E N 1.925 122.161 120.200 0.060 0.000 2.152 316 E HA 0.128 4.506 4.350 0.047 0.000 0.195 316 E C -0.281 176.423 176.600 0.174 0.000 0.934 316 E CA 1.372 57.847 56.400 0.125 0.000 0.869 316 E CB 0.341 30.098 29.700 0.096 0.000 0.842 316 E HN 0.670 nan 8.360 nan 0.000 0.472 317 E N 0.238 120.511 120.200 0.121 0.000 2.338 317 E HA 0.151 4.529 4.350 0.047 0.000 0.272 317 E C -0.910 175.777 176.600 0.144 0.000 1.029 317 E CA -0.406 56.086 56.400 0.154 0.000 0.872 317 E CB -0.134 29.631 29.700 0.108 0.000 1.015 317 E HN 0.300 nan 8.360 nan 0.000 0.417 318 Y N 1.640 122.025 120.300 0.142 0.000 2.497 318 Y HA 0.365 4.943 4.550 0.046 0.000 0.334 318 Y C 0.317 176.267 175.900 0.082 0.000 1.199 318 Y CA 0.662 58.815 58.100 0.088 0.000 1.425 318 Y CB 1.076 39.615 38.460 0.131 0.000 1.291 318 Y HN 0.681 nan 8.280 nan 0.000 0.562 319 E N 4.585 124.445 120.200 -0.566 0.000 2.340 319 E HA 0.309 4.688 4.350 0.047 0.000 0.273 319 E C -2.064 174.411 176.600 -0.207 0.000 0.891 319 E CA -0.785 55.499 56.400 -0.194 0.000 0.757 319 E CB 0.870 30.485 29.700 -0.141 0.000 1.231 319 E HN 0.479 nan 8.360 nan 0.000 0.439 320 F N 2.118 122.058 119.950 -0.017 0.000 2.396 320 F HA 0.281 4.837 4.527 0.048 0.000 0.343 320 F C 0.329 176.140 175.800 0.018 0.000 1.104 320 F CA -0.278 57.763 58.000 0.069 0.000 1.161 320 F CB 0.923 39.963 39.000 0.067 0.000 1.146 320 F HN 0.396 nan 8.300 nan 0.000 0.522 321 D N 4.149 124.486 120.400 -0.105 0.000 2.351 321 D HA 0.214 4.882 4.640 0.047 0.000 0.251 321 D C -0.924 175.459 176.300 0.138 0.000 1.137 321 D CA 0.307 54.286 54.000 -0.036 0.000 0.879 321 D CB 0.560 41.280 40.800 -0.133 0.000 1.181 321 D HN 0.590 nan 8.370 nan 0.000 0.448 322 E N 2.032 122.309 120.200 0.129 0.000 2.367 322 E HA 0.441 4.819 4.350 0.047 0.000 0.273 322 E C -0.605 176.031 176.600 0.061 0.000 0.903 322 E CA -0.862 55.627 56.400 0.148 0.000 0.764 322 E CB 1.996 31.801 29.700 0.176 0.000 1.252 322 E HN 0.397 nan 8.360 nan 0.000 0.446 323 I N 3.520 124.112 120.570 0.036 0.000 2.330 323 I HA 0.269 4.468 4.170 0.047 0.000 0.286 323 I C -0.422 175.690 176.117 -0.009 0.000 1.025 323 I CA -0.398 60.903 61.300 0.001 0.000 1.197 323 I CB 0.353 38.344 38.000 -0.015 0.000 1.358 323 I HN 0.244 nan 8.210 nan 0.000 0.467 324 L N 5.245 126.464 121.223 -0.006 0.000 2.399 324 L HA 0.727 5.095 4.340 0.047 0.000 0.265 324 L C 0.770 177.624 176.870 -0.027 0.000 1.089 324 L CA -0.497 54.337 54.840 -0.010 0.000 0.802 324 L CB 1.392 43.454 42.059 0.004 0.000 1.180 324 L HN 0.585 nan 8.230 nan 0.000 0.454 325 G N -0.220 108.560 108.800 -0.033 0.000 2.932 325 G HA2 0.650 4.638 3.960 0.047 0.000 0.283 325 G HA3 0.650 4.638 3.960 0.047 0.000 0.283 325 G C -0.473 174.410 174.900 -0.028 0.000 1.336 325 G CA -0.343 44.731 45.100 -0.043 0.000 1.056 325 G HN 0.740 nan 8.290 nan 0.000 0.522 326 G N -0.840 107.943 108.800 -0.028 0.000 2.532 326 G HA2 0.679 4.668 3.960 0.047 0.000 0.291 326 G HA3 0.679 4.668 3.960 0.047 0.000 0.291 326 G C -2.357 172.535 174.900 -0.014 0.000 1.349 326 G CA -1.162 43.929 45.100 -0.016 0.000 1.038 326 G HN 0.552 nan 8.290 nan 0.000 0.518 327 P HA 0.109 nan 4.420 nan 0.000 0.267 327 P C -0.696 176.600 177.300 -0.006 0.000 1.200 327 P CA 0.045 63.143 63.100 -0.002 0.000 0.772 327 P CB 1.025 32.728 31.700 0.004 0.000 0.855 328 R N 1.226 121.723 120.500 -0.004 0.000 2.387 328 R HA 0.403 4.772 4.340 0.047 0.000 0.314 328 R C 1.496 177.798 176.300 0.005 0.000 0.958 328 R CA -0.134 55.962 56.100 -0.007 0.000 0.846 328 R CB 0.965 31.253 30.300 -0.021 0.000 1.147 328 R HN 0.508 nan 8.270 nan 0.000 0.447 329 E N 2.322 122.527 120.200 0.008 0.000 2.006 329 E HA -0.086 4.292 4.350 0.047 0.000 0.192 329 E C 0.708 177.317 176.600 0.015 0.000 0.993 329 E CA 1.602 58.010 56.400 0.012 0.000 0.808 329 E CB -0.272 29.436 29.700 0.012 0.000 0.764 329 E HN 0.769 nan 8.360 nan 0.000 0.449 330 S N -0.298 115.409 115.700 0.012 0.000 2.786 330 S HA 0.597 5.095 4.470 0.047 0.000 0.307 330 S C -0.882 173.719 174.600 0.003 0.000 1.121 330 S CA -0.578 57.631 58.200 0.014 0.000 0.975 330 S CB 1.548 64.754 63.200 0.010 0.000 1.220 330 S HN 0.291 nan 8.310 nan 0.000 0.550 331 D N 0.581 120.986 120.400 0.008 0.000 2.340 331 D HA 0.482 5.151 4.640 0.047 0.000 0.240 331 D C -0.410 175.854 176.300 -0.060 0.000 1.001 331 D CA -0.493 53.495 54.000 -0.021 0.000 0.888 331 D CB 1.179 42.018 40.800 0.065 0.000 1.310 331 D HN 0.471 nan 8.370 nan 0.000 0.474 332 E N 1.162 121.231 120.200 -0.217 0.000 2.371 332 E HA 0.284 4.662 4.350 0.047 0.000 0.257 332 E C -1.980 174.625 176.600 0.008 0.000 1.134 332 E CA -1.393 54.890 56.400 -0.195 0.000 0.919 332 E CB 0.281 29.674 29.700 -0.511 0.000 1.025 332 E HN 0.232 nan 8.360 nan 0.000 0.438 333 P HA 0.199 nan 4.420 nan 0.000 0.278 333 P C -0.414 177.057 177.300 0.286 0.000 1.258 333 P CA -0.364 62.839 63.100 0.171 0.000 0.811 333 P CB 0.363 32.160 31.700 0.162 0.000 1.063 334 F N 0.764 120.905 119.950 0.317 0.000 2.733 334 F HA 0.464 5.020 4.527 0.047 0.000 0.344 334 F C 1.516 177.411 175.800 0.158 0.000 1.179 334 F CA 0.729 58.818 58.000 0.148 0.000 1.316 334 F CB -0.518 38.370 39.000 -0.187 0.000 1.577 334 F HN 0.489 nan 8.300 nan 0.000 0.591 335 G N -0.084 109.016 108.800 0.501 0.000 2.341 335 G HA2 0.333 4.321 3.960 0.047 0.000 0.299 335 G HA3 0.333 4.321 3.960 0.047 0.000 0.299 335 G C -0.738 174.378 174.900 0.360 0.000 1.274 335 G CA -0.898 44.455 45.100 0.422 0.000 0.853 335 G HN 0.278 nan 8.290 nan 0.000 0.493 336 I N -0.567 120.158 120.570 0.258 0.000 3.112 336 I HA 0.599 4.797 4.170 0.047 0.000 0.284 336 I C 0.385 176.625 176.117 0.205 0.000 1.227 336 I CA 0.240 61.675 61.300 0.224 0.000 1.369 336 I CB 1.189 39.288 38.000 0.165 0.000 1.376 336 I HN 0.881 nan 8.210 nan 0.000 0.608 337 S N 3.726 119.564 115.700 0.229 0.000 2.579 337 S HA 0.775 5.273 4.470 0.047 0.000 0.272 337 S C -1.005 173.725 174.600 0.215 0.000 1.141 337 S CA -0.873 57.436 58.200 0.181 0.000 0.843 337 S CB 1.739 65.080 63.200 0.235 0.000 1.122 337 S HN 0.566 nan 8.310 nan 0.000 0.468 338 I N 2.230 122.807 120.570 0.012 0.000 2.465 338 I HA 0.548 4.746 4.170 0.047 0.000 0.291 338 I C -0.319 175.648 176.117 -0.251 0.000 1.014 338 I CA -0.224 61.084 61.300 0.013 0.000 1.093 338 I CB 1.829 39.810 38.000 -0.032 0.000 1.267 338 I HN 0.716 nan 8.210 nan 0.000 0.431 339 H N 3.555 122.623 119.070 -0.003 0.000 2.806 339 H HA 0.740 5.324 4.556 0.048 0.000 0.367 339 H C -1.061 174.257 175.328 -0.017 0.000 1.136 339 H CA -0.717 55.261 56.048 -0.117 0.000 1.178 339 H CB 2.399 31.957 29.762 -0.341 0.000 1.718 339 H HN 0.526 nan 8.280 nan 0.000 0.540 340 S N 0.326 116.058 115.700 0.053 0.000 2.661 340 S HA 0.464 4.963 4.470 0.047 0.000 0.285 340 S C -0.251 174.385 174.600 0.059 0.000 1.138 340 S CA -0.490 57.742 58.200 0.053 0.000 0.855 340 S CB 2.693 65.900 63.200 0.011 0.000 1.136 340 S HN 0.845 nan 8.310 nan 0.000 0.484 341 T N 0.000 114.585 114.554 0.052 0.000 3.816 341 T HA 0.000 4.378 4.350 0.047 0.000 0.228 341 T CA 0.000 62.129 62.100 0.048 0.000 1.349 341 T CB 0.000 68.888 68.868 0.033 0.000 0.612 341 T HN 0.000 nan 8.240 nan 0.000 0.658