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 1ltk_1_C DATA FIRST_RESID -7 DATA SEQUENCE HSXHHHHHHL GNKLSISDLK DIKNKKVLVR VDFNVPIENG IIKDTNRITA DATA SEQUENCE TLPTINHLKK EGASKIILIS HCGRPDGLRN EKYTLKPVAE TLKGLLGEEV DATA SEQUENCE LFLNDCVGKE VEDKINAAKE NSVILLENLR FHIEEEGKGV DANGNKVKAN DATA SEQUENCE KEDVEKFQND LTKLADVFIN DAFGTAHRAH SSXVGVKLNV KASGFLXKKE DATA SEQUENCE LEYFSKALEN PQRPLLAILG GAKVSDKIQL IKNLLDKVDR XIIGGGXAYT DATA SEQUENCE FKKVLNNXKI GTSLFDEAGS KIVGEIXEKA KAKNVQIFLP VDFKIADNFD DATA SEQUENCE NNANTKFVTD EEGIPDNWXG LDAGPKSIEN YKDVILTSKT VIWNGPQGVF DATA SEQUENCE EXPNFAKGSI ECLNLVVEVT KKGAITIVGG GDTASLVEQQ NKKNEISHVS DATA SEQUENCE TGGGASLELL EGKELPGVLA LSNK 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.389 175.328 0.102 0.000 0.993 -7 H CA 0.000 56.119 56.048 0.118 0.000 1.023 -7 H CB 0.000 29.846 29.762 0.139 0.000 1.292 -3 H N 5.403 124.273 119.070 -0.333 0.000 2.652 -3 H HA 0.155 4.711 4.556 0.000 0.000 0.298 -3 H C -0.955 174.058 175.328 -0.525 0.000 1.076 -3 H CA -0.170 55.634 56.048 -0.406 0.000 1.360 -3 H CB 0.359 30.028 29.762 -0.155 0.000 1.421 -3 H HN 0.712 nan 8.280 nan 0.000 0.464 -2 H N 3.926 122.543 119.070 -0.755 0.000 2.640 -2 H HA 0.086 4.643 4.556 0.000 0.000 0.297 -2 H C -0.245 174.603 175.328 -0.800 0.000 1.073 -2 H CA -0.599 55.033 56.048 -0.692 0.000 1.305 -2 H CB 0.156 29.512 29.762 -0.676 0.000 1.404 -2 H HN 0.583 nan 8.280 nan 0.000 0.459 -1 H N 3.226 122.037 119.070 -0.432 0.000 2.800 -1 H HA 0.104 4.660 4.556 0.000 0.000 0.291 -1 H C -0.034 175.081 175.328 -0.356 0.000 1.076 -1 H CA -0.164 55.705 56.048 -0.298 0.000 1.452 -1 H CB 0.338 30.036 29.762 -0.107 0.000 1.461 -1 H HN 0.699 nan 8.280 nan 0.000 0.488 0 H N 5.284 123.991 119.070 -0.606 0.000 2.674 0 H HA 0.115 4.671 4.556 0.000 0.000 0.274 0 H C 0.193 175.272 175.328 -0.414 0.000 1.121 0 H CA 0.050 55.847 56.048 -0.419 0.000 1.132 0 H CB 0.069 29.738 29.762 -0.154 0.000 1.606 0 H HN 0.898 nan 8.280 nan 0.000 0.558 1 H N -0.575 118.072 119.070 -0.706 0.000 2.969 1 H HA -0.154 4.402 4.556 0.000 0.000 0.269 1 H C 1.012 176.318 175.328 -0.036 0.000 1.230 1 H CA 0.852 56.746 56.048 -0.257 0.000 1.123 1 H CB -1.613 28.104 29.762 -0.076 0.000 1.289 1 H HN 0.331 nan 8.280 nan 0.000 0.364 2 L N -0.841 120.410 121.223 0.047 0.000 2.327 2 L HA 0.150 4.490 4.340 0.000 0.000 0.192 2 L C 2.739 179.672 176.870 0.105 0.000 1.158 2 L CA 1.139 56.044 54.840 0.107 0.000 0.813 2 L CB -0.613 41.519 42.059 0.121 0.000 1.021 2 L HN 0.291 nan 8.230 nan 0.000 0.481 3 G N 1.797 110.658 108.800 0.101 0.000 2.631 3 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 3 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 3 G C 0.998 175.947 174.900 0.080 0.000 1.214 3 G CA 1.255 46.406 45.100 0.084 0.000 0.785 3 G HN 0.585 nan 8.290 nan 0.000 0.596 4 N N 0.778 119.547 118.700 0.114 0.000 2.654 4 N HA 0.001 4.741 4.740 0.000 0.000 0.204 4 N C -0.139 175.420 175.510 0.081 0.000 1.446 4 N CA 0.356 53.462 53.050 0.092 0.000 0.895 4 N CB -0.000 38.555 38.487 0.114 0.000 1.132 4 N HN 0.087 nan 8.380 nan 0.000 0.462 5 K N 1.156 121.598 120.400 0.069 0.000 2.253 5 K HA 0.171 4.491 4.320 0.000 0.000 0.277 5 K C 0.252 176.860 176.600 0.014 0.000 1.053 5 K CA -0.857 55.462 56.287 0.054 0.000 0.892 5 K CB 1.677 34.216 32.500 0.065 0.000 1.102 5 K HN 0.249 nan 8.250 nan 0.000 0.469 6 L N 3.190 124.416 121.223 0.006 0.000 2.720 6 L HA -0.158 4.182 4.340 0.000 0.000 0.289 6 L C 0.492 177.324 176.870 -0.064 0.000 1.232 6 L CA 0.996 55.822 54.840 -0.023 0.000 0.915 6 L CB 0.136 42.185 42.059 -0.016 0.000 1.184 6 L HN 0.808 nan 8.230 nan 0.000 0.491 7 S N 4.304 119.945 115.700 -0.097 0.000 2.759 7 S HA 0.310 4.780 4.470 0.000 0.000 0.310 7 S C 0.847 175.304 174.600 -0.237 0.000 1.123 7 S CA -0.733 57.361 58.200 -0.177 0.000 0.959 7 S CB 1.465 64.550 63.200 -0.191 0.000 1.172 7 S HN 0.716 nan 8.310 nan 0.000 0.539 8 I N 1.174 121.502 120.570 -0.403 0.000 2.567 8 I HA -0.158 4.012 4.170 0.000 0.000 0.257 8 I C 1.918 177.803 176.117 -0.386 0.000 1.184 8 I CA 1.309 62.340 61.300 -0.448 0.000 1.451 8 I CB -0.317 37.240 38.000 -0.740 0.000 1.089 8 I HN 0.753 nan 8.210 nan 0.000 0.441 9 S N 0.917 116.394 115.700 -0.372 0.000 2.356 9 S HA -0.215 4.255 4.470 0.000 0.000 0.223 9 S C 1.417 175.991 174.600 -0.043 0.000 1.032 9 S CA 1.872 59.982 58.200 -0.150 0.000 1.005 9 S CB -0.555 62.608 63.200 -0.062 0.000 0.867 9 S HN 0.557 nan 8.310 nan 0.000 0.449 10 D N 1.716 122.079 120.400 -0.061 0.000 2.117 10 D HA -0.021 4.619 4.640 0.000 0.000 0.197 10 D C 0.278 176.572 176.300 -0.009 0.000 0.987 10 D CA 0.482 54.467 54.000 -0.025 0.000 0.829 10 D CB -0.585 40.196 40.800 -0.032 0.000 0.961 10 D HN 0.313 nan 8.370 nan 0.000 0.460 11 L N 1.613 122.821 121.223 -0.025 0.000 2.700 11 L HA -0.064 4.276 4.340 0.000 0.000 0.272 11 L C 1.438 178.329 176.870 0.036 0.000 1.176 11 L CA -0.097 54.743 54.840 0.000 0.000 0.961 11 L CB 0.225 42.278 42.059 -0.010 0.000 1.249 11 L HN -0.010 nan 8.230 nan 0.000 0.487 12 K N 2.907 123.325 120.400 0.029 0.000 2.143 12 K HA -0.007 4.313 4.320 0.000 0.000 0.209 12 K C 0.271 176.892 176.600 0.036 0.000 1.042 12 K CA 0.467 56.776 56.287 0.036 0.000 1.000 12 K CB -0.390 32.124 32.500 0.024 0.000 1.134 12 K HN 0.728 nan 8.250 nan 0.000 0.456 13 D N 1.569 121.985 120.400 0.025 0.000 2.426 13 D HA -0.011 4.630 4.640 0.000 0.000 0.271 13 D C 0.766 177.081 176.300 0.025 0.000 1.376 13 D CA 0.328 54.342 54.000 0.022 0.000 1.149 13 D CB -0.506 40.304 40.800 0.017 0.000 1.118 13 D HN 0.218 nan 8.370 nan 0.000 0.529 14 I N 0.857 121.445 120.570 0.030 0.000 3.172 14 I HA -0.073 4.097 4.170 0.000 0.000 0.278 14 I C 1.001 177.134 176.117 0.025 0.000 1.174 14 I CA -0.320 61.000 61.300 0.034 0.000 1.445 14 I CB 0.008 38.039 38.000 0.052 0.000 1.175 14 I HN 0.251 nan 8.210 nan 0.000 0.447 15 K N 2.771 123.182 120.400 0.018 0.000 2.548 15 K HA -0.161 4.159 4.320 0.000 0.000 0.277 15 K C -0.088 176.521 176.600 0.014 0.000 1.001 15 K CA 0.393 56.688 56.287 0.012 0.000 1.102 15 K CB -0.143 32.361 32.500 0.007 0.000 0.848 15 K HN 0.242 nan 8.250 nan 0.000 0.487 16 N N 1.496 120.204 118.700 0.014 0.000 2.758 16 N HA -0.149 4.591 4.740 0.000 0.000 0.248 16 N C -1.380 174.139 175.510 0.016 0.000 1.076 16 N CA 1.104 54.163 53.050 0.014 0.000 0.696 16 N CB -0.440 38.053 38.487 0.011 0.000 0.979 16 N HN 0.672 nan 8.380 nan 0.000 0.550 17 K N 0.721 121.133 120.400 0.020 0.000 2.422 17 K HA 0.330 4.650 4.320 0.000 0.000 0.251 17 K C -0.212 176.403 176.600 0.025 0.000 0.933 17 K CA -0.692 55.608 56.287 0.022 0.000 0.798 17 K CB 2.197 34.711 32.500 0.024 0.000 1.238 17 K HN -0.069 nan 8.250 nan 0.000 0.428 18 K N 2.247 122.661 120.400 0.023 0.000 2.316 18 K HA 0.227 4.547 4.320 0.000 0.000 0.289 18 K C -0.437 176.184 176.600 0.035 0.000 1.070 18 K CA -0.311 55.992 56.287 0.026 0.000 0.928 18 K CB 0.896 33.407 32.500 0.017 0.000 1.039 18 K HN 0.254 nan 8.250 nan 0.000 0.480 19 V N 4.702 124.642 119.914 0.043 0.000 2.483 19 V HA 0.341 4.461 4.120 0.000 0.000 0.295 19 V C -0.469 175.666 176.094 0.069 0.000 1.035 19 V CA -1.082 61.252 62.300 0.056 0.000 0.896 19 V CB 1.560 33.411 31.823 0.047 0.000 0.986 19 V HN 0.542 nan 8.190 nan 0.000 0.447 20 L N 6.397 127.688 121.223 0.113 0.000 2.313 20 L HA 0.800 5.140 4.340 0.000 0.000 0.283 20 L C -0.402 176.575 176.870 0.178 0.000 1.013 20 L CA -0.181 54.744 54.840 0.142 0.000 0.816 20 L CB 1.784 43.938 42.059 0.158 0.000 1.236 20 L HN 0.592 nan 8.230 nan 0.000 0.419 21 V N 2.543 122.514 119.914 0.095 0.000 2.495 21 V HA 0.699 4.819 4.120 0.000 0.000 0.298 21 V C -0.255 175.857 176.094 0.030 0.000 1.031 21 V CA -0.837 61.470 62.300 0.012 0.000 0.871 21 V CB 1.529 33.325 31.823 -0.045 0.000 0.988 21 V HN 0.803 nan 8.190 nan 0.000 0.432 22 R N 3.197 123.715 120.500 0.030 0.000 2.207 22 R HA 0.692 5.032 4.340 0.000 0.000 0.334 22 R C -0.541 175.700 176.300 -0.099 0.000 1.013 22 R CA -0.024 56.105 56.100 0.048 0.000 0.858 22 R CB 1.188 31.612 30.300 0.206 0.000 1.094 22 R HN 1.042 nan 8.270 nan 0.000 0.457 23 V N -0.013 119.759 119.914 -0.236 0.000 3.181 23 V HA 0.556 4.676 4.120 0.000 0.000 0.314 23 V C -0.528 175.346 176.094 -0.366 0.000 1.173 23 V CA -1.051 61.033 62.300 -0.360 0.000 1.052 23 V CB 2.137 33.547 31.823 -0.688 0.000 1.123 23 V HN 0.577 nan 8.190 nan 0.000 0.454 24 D N -0.107 120.123 120.400 -0.284 0.000 2.477 24 D HA 0.393 5.033 4.640 0.000 0.000 0.239 24 D C -0.347 175.986 176.300 0.055 0.000 1.102 24 D CA -0.325 53.587 54.000 -0.147 0.000 0.901 24 D CB 0.135 40.917 40.800 -0.030 0.000 1.026 24 D HN 0.522 nan 8.370 nan 0.000 0.515 25 F N 1.907 121.797 119.950 -0.099 0.000 2.730 25 F HA 0.182 4.709 4.527 0.000 0.000 0.295 25 F C 1.230 176.999 175.800 -0.052 0.000 1.143 25 F CA -0.738 57.231 58.000 -0.052 0.000 1.367 25 F CB 0.278 39.262 39.000 -0.025 0.000 0.970 25 F HN 0.193 nan 8.300 nan 0.000 0.514 26 N N 2.274 121.032 118.700 0.096 0.000 3.193 26 N HA 0.017 4.757 4.740 0.000 0.000 0.312 26 N C -0.240 175.326 175.510 0.093 0.000 1.261 26 N CA 0.024 53.120 53.050 0.077 0.000 1.208 26 N CB -0.207 38.311 38.487 0.051 0.000 1.471 26 N HN 0.122 nan 8.380 nan 0.000 0.548 27 V N -0.115 119.849 119.914 0.083 0.000 2.785 27 V HA 0.643 4.763 4.120 0.000 0.000 0.300 27 V C -2.043 174.086 176.094 0.059 0.000 1.062 27 V CA -1.852 60.480 62.300 0.053 0.000 1.029 27 V CB 1.203 33.029 31.823 0.005 0.000 1.024 27 V HN 0.258 nan 8.190 nan 0.000 0.477 28 P HA 0.300 nan 4.420 nan 0.000 0.268 28 P C -0.434 176.881 177.300 0.027 0.000 1.541 28 P CA -0.026 63.103 63.100 0.048 0.000 1.093 28 P CB 0.714 32.437 31.700 0.038 0.000 1.551 29 I N 1.767 122.355 120.570 0.030 0.000 2.886 29 I HA 0.338 4.508 4.170 0.000 0.000 0.299 29 I C -0.107 176.008 176.117 -0.005 0.000 1.044 29 I CA -0.291 61.010 61.300 0.003 0.000 1.310 29 I CB 0.858 38.859 38.000 0.001 0.000 1.441 29 I HN 0.331 nan 8.210 nan 0.000 0.578 30 E N 4.485 124.674 120.200 -0.018 0.000 2.428 30 E HA 0.177 4.527 4.350 0.000 0.000 0.307 30 E C -0.645 175.940 176.600 -0.025 0.000 0.902 30 E CA -0.444 55.944 56.400 -0.020 0.000 0.799 30 E CB 0.408 30.101 29.700 -0.012 0.000 1.351 30 E HN 0.725 nan 8.360 nan 0.000 0.392 31 N N 3.187 121.869 118.700 -0.031 0.000 2.725 31 N HA -0.233 4.507 4.740 0.000 0.000 0.249 31 N C 0.515 176.006 175.510 -0.031 0.000 1.103 31 N CA 2.262 55.295 53.050 -0.030 0.000 0.707 31 N CB -1.070 37.403 38.487 -0.024 0.000 1.043 31 N HN 0.979 nan 8.380 nan 0.000 0.553 32 G N -2.005 106.774 108.800 -0.036 0.000 2.179 32 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 32 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 32 G C -0.081 174.793 174.900 -0.043 0.000 0.977 32 G CA 0.421 45.497 45.100 -0.040 0.000 0.641 32 G HN 0.427 nan 8.290 nan 0.000 0.533 33 I N 1.650 122.198 120.570 -0.037 0.000 2.355 33 I HA 0.396 4.566 4.170 0.000 0.000 0.288 33 I C 0.932 177.028 176.117 -0.035 0.000 0.999 33 I CA -1.764 59.514 61.300 -0.037 0.000 1.163 33 I CB 1.212 39.194 38.000 -0.029 0.000 1.316 33 I HN 0.020 nan 8.210 nan 0.000 0.454 34 I N 6.193 126.736 120.570 -0.045 0.000 2.664 34 I HA -0.042 4.129 4.170 0.000 0.000 0.284 34 I C 1.568 177.667 176.117 -0.030 0.000 1.154 34 I CA 0.204 61.478 61.300 -0.043 0.000 1.402 34 I CB 0.421 38.382 38.000 -0.065 0.000 1.395 34 I HN 0.653 nan 8.210 nan 0.000 0.545 35 K N 4.468 124.857 120.400 -0.018 0.000 2.418 35 K HA -0.032 4.288 4.320 0.000 0.000 0.195 35 K C 0.012 176.607 176.600 -0.009 0.000 1.035 35 K CA 0.748 57.029 56.287 -0.011 0.000 1.003 35 K CB 0.351 32.848 32.500 -0.004 0.000 0.793 35 K HN 0.608 nan 8.250 nan 0.000 0.494 36 D N 0.293 120.686 120.400 -0.011 0.000 2.333 36 D HA -0.026 4.615 4.640 0.000 0.000 0.225 36 D C -0.867 175.425 176.300 -0.014 0.000 1.345 36 D CA -0.179 53.817 54.000 -0.008 0.000 0.971 36 D CB 1.318 42.120 40.800 0.004 0.000 1.451 36 D HN 0.119 nan 8.370 nan 0.000 0.561 37 T N 0.825 115.366 114.554 -0.022 0.000 3.341 37 T HA 0.172 4.522 4.350 0.000 0.000 0.234 37 T C 0.926 175.621 174.700 -0.009 0.000 0.890 37 T CA -0.333 61.748 62.100 -0.032 0.000 0.952 37 T CB -0.142 68.698 68.868 -0.047 0.000 1.146 37 T HN 0.061 nan 8.240 nan 0.000 0.591 38 N N 1.822 120.526 118.700 0.007 0.000 2.251 38 N HA 0.129 4.869 4.740 0.000 0.000 0.181 38 N C 1.976 177.513 175.510 0.046 0.000 1.019 38 N CA 0.611 53.673 53.050 0.021 0.000 0.862 38 N CB 0.004 38.502 38.487 0.018 0.000 0.992 38 N HN 0.396 nan 8.380 nan 0.000 0.429 39 R N -0.049 120.490 120.500 0.066 0.000 2.189 39 R HA 0.133 4.473 4.340 0.000 0.000 0.223 39 R C 1.671 178.086 176.300 0.192 0.000 1.092 39 R CA 0.694 56.867 56.100 0.122 0.000 0.989 39 R CB -0.088 30.300 30.300 0.146 0.000 0.876 39 R HN 0.316 nan 8.270 nan 0.000 0.457 40 I N -0.117 120.519 120.570 0.110 0.000 2.480 40 I HA -0.153 4.017 4.170 0.000 0.000 0.251 40 I C 2.050 178.231 176.117 0.107 0.000 1.124 40 I CA 1.275 62.627 61.300 0.085 0.000 1.444 40 I CB -0.428 37.469 38.000 -0.172 0.000 1.098 40 I HN 0.220 nan 8.210 nan 0.000 0.428 41 T N -0.666 113.923 114.554 0.057 0.000 2.995 41 T HA 0.072 4.422 4.350 0.000 0.000 0.269 41 T C 1.932 176.674 174.700 0.070 0.000 1.091 41 T CA 0.752 62.882 62.100 0.050 0.000 1.128 41 T CB -0.231 68.650 68.868 0.022 0.000 0.891 41 T HN 0.306 nan 8.240 nan 0.000 0.492 42 A N 2.277 125.150 122.820 0.087 0.000 2.067 42 A HA 0.000 4.320 4.320 0.000 0.000 0.219 42 A C 2.579 180.225 177.584 0.103 0.000 1.158 42 A CA 1.703 53.790 52.037 0.082 0.000 0.661 42 A CB -1.157 17.892 19.000 0.081 0.000 0.801 42 A HN 0.700 nan 8.150 nan 0.000 0.452 43 T N -2.969 111.672 114.554 0.144 0.000 3.088 43 T HA 0.087 4.437 4.350 0.000 0.000 0.259 43 T C 1.500 176.282 174.700 0.135 0.000 1.122 43 T CA 0.654 62.840 62.100 0.144 0.000 1.095 43 T CB -0.287 68.691 68.868 0.182 0.000 0.930 43 T HN 0.062 nan 8.240 nan 0.000 0.508 44 L N 2.128 123.419 121.223 0.113 0.000 2.051 44 L HA 0.032 4.372 4.340 0.000 0.000 0.214 44 L C -0.500 176.422 176.870 0.086 0.000 1.076 44 L CA 1.766 56.660 54.840 0.090 0.000 0.758 44 L CB -1.543 40.550 42.059 0.058 0.000 0.890 44 L HN 0.215 nan 8.230 nan 0.000 0.433 45 P HA -0.141 nan 4.420 nan 0.000 0.214 45 P C 1.696 179.119 177.300 0.206 0.000 1.163 45 P CA 1.834 64.944 63.100 0.017 0.000 0.889 45 P CB -0.099 31.550 31.700 -0.085 0.000 0.790 46 T N -0.335 114.405 114.554 0.311 0.000 2.643 46 T HA -0.136 4.214 4.350 0.000 0.000 0.264 46 T C 1.796 176.641 174.700 0.241 0.000 1.045 46 T CA 1.219 63.529 62.100 0.349 0.000 1.155 46 T CB -1.086 67.891 68.868 0.182 0.000 0.863 46 T HN 0.025 nan 8.240 nan 0.000 0.420 47 I N 1.634 122.304 120.570 0.166 0.000 2.113 47 I HA -0.300 3.870 4.170 0.000 0.000 0.242 47 I C 2.581 178.781 176.117 0.137 0.000 1.064 47 I CA 1.285 62.666 61.300 0.136 0.000 1.320 47 I CB -0.522 37.551 38.000 0.123 0.000 1.028 47 I HN 0.226 nan 8.210 nan 0.000 0.406 48 N N -0.039 118.740 118.700 0.132 0.000 2.043 48 N HA -0.254 4.486 4.740 0.000 0.000 0.193 48 N C 1.898 177.488 175.510 0.134 0.000 1.037 48 N CA 1.427 54.539 53.050 0.105 0.000 0.851 48 N CB -0.838 37.693 38.487 0.074 0.000 1.027 48 N HN 0.437 nan 8.380 nan 0.000 0.422 49 H N 0.915 120.054 119.070 0.114 0.000 2.426 49 H HA -0.069 4.487 4.556 0.000 0.000 0.298 49 H C 2.111 177.508 175.328 0.114 0.000 1.107 49 H CA 1.076 57.215 56.048 0.151 0.000 1.298 49 H CB -0.112 29.856 29.762 0.343 0.000 1.377 49 H HN 0.170 nan 8.280 nan 0.000 0.519 50 L N 0.235 121.609 121.223 0.252 0.000 2.023 50 L HA -0.115 4.225 4.340 0.000 0.000 0.205 50 L C 2.974 179.884 176.870 0.068 0.000 1.073 50 L CA 1.072 56.008 54.840 0.159 0.000 0.745 50 L CB -0.259 41.879 42.059 0.131 0.000 0.900 50 L HN 0.106 nan 8.230 nan 0.000 0.435 51 K N 0.222 120.659 120.400 0.063 0.000 2.057 51 K HA -0.266 4.054 4.320 0.000 0.000 0.207 51 K C 2.177 178.782 176.600 0.008 0.000 1.049 51 K CA 1.690 58.000 56.287 0.037 0.000 0.931 51 K CB -0.006 32.520 32.500 0.044 0.000 0.714 51 K HN 0.138 nan 8.250 nan 0.000 0.440 52 K N 0.843 121.235 120.400 -0.013 0.000 2.097 52 K HA -0.125 4.195 4.320 0.000 0.000 0.205 52 K C 1.434 177.986 176.600 -0.080 0.000 1.050 52 K CA 1.288 57.544 56.287 -0.051 0.000 0.938 52 K CB 0.132 32.584 32.500 -0.081 0.000 0.718 52 K HN 0.008 nan 8.250 nan 0.000 0.442 53 E N -0.282 119.852 120.200 -0.109 0.000 2.516 53 E HA -0.040 4.310 4.350 0.000 0.000 0.199 53 E C 0.711 177.293 176.600 -0.030 0.000 1.069 53 E CA 0.819 57.161 56.400 -0.096 0.000 0.876 53 E CB 0.352 29.991 29.700 -0.102 0.000 0.843 53 E HN 0.692 nan 8.360 nan 0.000 0.530 54 G N 0.925 109.716 108.800 -0.015 0.000 2.175 54 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 54 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 54 G C 0.556 175.463 174.900 0.012 0.000 0.982 54 G CA 0.089 45.189 45.100 -0.000 0.000 0.641 54 G HN 0.508 nan 8.290 nan 0.000 0.527 55 A N 0.614 123.446 122.820 0.021 0.000 2.600 55 A HA 0.427 4.747 4.320 0.000 0.000 0.253 55 A C 1.819 179.419 177.584 0.026 0.000 0.997 55 A CA 1.845 53.899 52.037 0.030 0.000 0.820 55 A CB -0.011 19.014 19.000 0.042 0.000 0.888 55 A HN 1.756 nan 8.150 nan 0.000 0.508 56 S N 2.137 117.852 115.700 0.024 0.000 2.365 56 S HA -0.111 4.359 4.470 0.000 0.000 0.225 56 S C 0.768 175.383 174.600 0.025 0.000 1.039 56 S CA 1.781 59.994 58.200 0.021 0.000 1.033 56 S CB -0.262 62.949 63.200 0.019 0.000 0.887 56 S HN 0.717 nan 8.310 nan 0.000 0.447 57 K N 0.338 120.755 120.400 0.029 0.000 2.550 57 K HA 0.376 4.696 4.320 0.000 0.000 0.252 57 K C -1.884 174.741 176.600 0.042 0.000 0.943 57 K CA -0.400 55.907 56.287 0.034 0.000 0.806 57 K CB 1.639 34.156 32.500 0.028 0.000 1.289 57 K HN 0.106 nan 8.250 nan 0.000 0.435 58 I N 3.649 124.248 120.570 0.050 0.000 2.307 58 I HA 0.337 4.507 4.170 0.000 0.000 0.287 58 I C 0.130 176.285 176.117 0.063 0.000 1.054 58 I CA -0.296 61.039 61.300 0.058 0.000 1.218 58 I CB 0.702 38.742 38.000 0.067 0.000 1.398 58 I HN 0.467 nan 8.210 nan 0.000 0.475 59 I N 7.551 128.155 120.570 0.057 0.000 2.328 59 I HA 0.455 4.625 4.170 0.000 0.000 0.287 59 I C -1.019 175.135 176.117 0.062 0.000 1.012 59 I CA -0.598 60.737 61.300 0.059 0.000 1.195 59 I CB 0.498 38.522 38.000 0.040 0.000 1.350 59 I HN 0.342 nan 8.210 nan 0.000 0.464 60 L N 8.202 129.472 121.223 0.078 0.000 2.325 60 L HA 0.613 4.953 4.340 0.000 0.000 0.279 60 L C -0.183 176.721 176.870 0.056 0.000 1.054 60 L CA -0.773 54.100 54.840 0.056 0.000 0.804 60 L CB 1.233 43.335 42.059 0.072 0.000 1.200 60 L HN 0.591 nan 8.230 nan 0.000 0.436 61 I N -0.291 120.289 120.570 0.017 0.000 2.647 61 I HA 0.917 5.087 4.170 0.000 0.000 0.295 61 I C -0.436 175.672 176.117 -0.015 0.000 1.078 61 I CA -0.320 61.000 61.300 0.034 0.000 1.048 61 I CB 2.218 40.241 38.000 0.038 0.000 1.239 61 I HN 0.692 nan 8.210 nan 0.000 0.421 62 S N 2.717 118.431 115.700 0.023 0.000 2.655 62 S HA 0.512 4.982 4.470 0.000 0.000 0.266 62 S C -1.723 172.924 174.600 0.078 0.000 1.149 62 S CA -0.636 57.550 58.200 -0.023 0.000 0.818 62 S CB 1.428 64.524 63.200 -0.173 0.000 1.130 62 S HN 1.082 nan 8.310 nan 0.000 0.476 63 H N -0.735 118.367 119.070 0.054 0.000 2.834 63 H HA 0.830 5.386 4.556 0.000 0.000 0.369 63 H C -1.267 174.092 175.328 0.051 0.000 1.174 63 H CA -0.840 55.223 56.048 0.025 0.000 1.165 63 H CB 1.206 30.980 29.762 0.019 0.000 1.820 63 H HN 0.697 nan 8.280 nan 0.000 0.558 64 C N 1.887 121.329 119.300 0.237 0.000 2.686 64 C HA 0.595 5.056 4.460 0.000 0.000 0.318 64 C C 1.053 176.119 174.990 0.126 0.000 1.160 64 C CA 1.146 60.288 59.018 0.207 0.000 1.396 64 C CB 0.305 28.156 27.740 0.185 0.000 1.924 64 C HN 1.353 nan 8.230 nan 0.000 0.471 65 G N 5.163 114.003 108.800 0.067 0.000 2.564 65 G HA2 -0.188 3.772 3.960 0.000 0.000 0.273 65 G HA3 -0.188 3.772 3.960 0.000 0.000 0.273 65 G C -0.193 174.485 174.900 -0.370 0.000 1.242 65 G CA 0.244 45.141 45.100 -0.338 0.000 0.951 65 G HN 0.987 nan 8.290 nan 0.000 0.564 66 R N 0.789 120.908 120.500 -0.635 0.000 2.638 66 R HA 0.313 4.653 4.340 0.000 0.000 0.269 66 R C -2.171 173.962 176.300 -0.278 0.000 1.393 66 R CA -0.639 55.265 56.100 -0.328 0.000 1.531 66 R CB 1.571 31.755 30.300 -0.194 0.000 1.327 66 R HN 0.419 nan 8.270 nan 0.000 0.709 67 P HA -0.022 nan 4.420 nan 0.000 0.286 67 P C -1.101 176.220 177.300 0.035 0.000 1.577 67 P CA 0.021 63.143 63.100 0.037 0.000 0.805 67 P CB -0.416 31.498 31.700 0.358 0.000 1.706 68 D N 1.179 121.560 120.400 -0.033 0.000 5.104 68 D HA -0.071 4.569 4.640 0.000 0.000 0.182 68 D C 1.406 177.687 176.300 -0.032 0.000 1.249 68 D CA 1.677 55.651 54.000 -0.043 0.000 0.763 68 D CB -1.651 39.124 40.800 -0.041 0.000 1.161 68 D HN 0.377 nan 8.370 nan 0.000 0.615 69 G N 0.811 109.598 108.800 -0.022 0.000 2.366 69 G HA2 -0.216 3.744 3.960 0.000 0.000 0.299 69 G HA3 -0.216 3.744 3.960 0.000 0.000 0.299 69 G C -0.065 174.807 174.900 -0.047 0.000 1.020 69 G CA 0.078 45.160 45.100 -0.031 0.000 1.026 69 G HN 0.567 nan 8.290 nan 0.000 0.512 70 L N -0.802 120.400 121.223 -0.036 0.000 2.611 70 L HA 0.385 4.725 4.340 0.000 0.000 0.260 70 L C 0.518 177.182 176.870 -0.345 0.000 0.924 70 L CA -1.222 53.531 54.840 -0.145 0.000 0.901 70 L CB 1.769 43.772 42.059 -0.095 0.000 1.369 70 L HN 0.462 nan 8.230 nan 0.000 0.415 71 R N 2.197 122.317 120.500 -0.632 0.000 2.267 71 R HA 0.411 4.752 4.340 0.000 0.000 0.319 71 R C -0.864 175.018 176.300 -0.697 0.000 1.067 71 R CA -0.394 54.895 56.100 -1.351 0.000 0.936 71 R CB 0.230 29.823 30.300 -1.178 0.000 1.006 71 R HN 0.747 nan 8.270 nan 0.000 0.452 72 N N 1.604 119.986 118.700 -0.531 0.000 2.519 72 N HA 0.024 4.765 4.740 0.000 0.000 0.291 72 N C 0.083 175.616 175.510 0.037 0.000 1.107 72 N CA -0.937 52.033 53.050 -0.134 0.000 0.904 72 N CB 1.762 40.235 38.487 -0.023 0.000 1.500 72 N HN 0.563 nan 8.380 nan 0.000 0.510 73 E N 1.938 122.153 120.200 0.025 0.000 2.312 73 E HA -0.376 3.975 4.350 0.000 0.000 0.209 73 E C 1.151 177.761 176.600 0.016 0.000 1.047 73 E CA 1.406 57.851 56.400 0.075 0.000 0.840 73 E CB -0.190 29.526 29.700 0.026 0.000 0.738 73 E HN 0.804 nan 8.360 nan 0.000 0.478 74 K N 0.012 120.346 120.400 -0.109 0.000 2.218 74 K HA -0.169 4.151 4.320 0.000 0.000 0.205 74 K C 0.130 176.417 176.600 -0.522 0.000 1.046 74 K CA 1.220 57.280 56.287 -0.379 0.000 0.933 74 K CB -0.036 32.115 32.500 -0.583 0.000 0.728 74 K HN 0.188 nan 8.250 nan 0.000 0.454 75 Y N -0.293 120.139 120.300 0.220 0.000 2.473 75 Y HA 0.205 4.755 4.550 0.000 0.000 0.345 75 Y C -0.368 175.684 175.900 0.252 0.000 0.932 75 Y CA -0.742 57.494 58.100 0.228 0.000 1.124 75 Y CB 0.945 39.561 38.460 0.261 0.000 1.162 75 Y HN -0.203 nan 8.280 nan 0.000 0.629 76 T N 1.039 115.770 114.554 0.295 0.000 2.867 76 T HA 0.325 4.675 4.350 0.000 0.000 0.282 76 T C 0.825 175.594 174.700 0.114 0.000 1.000 76 T CA -0.467 61.788 62.100 0.257 0.000 1.042 76 T CB 0.754 69.781 68.868 0.267 0.000 0.973 76 T HN 0.363 nan 8.240 nan 0.000 0.465 77 L N 4.016 125.314 121.223 0.124 0.000 2.554 77 L HA 0.142 4.482 4.340 0.000 0.000 0.226 77 L C 2.494 179.214 176.870 -0.251 0.000 1.137 77 L CA 0.870 55.742 54.840 0.054 0.000 0.863 77 L CB -0.894 41.306 42.059 0.236 0.000 0.985 77 L HN 0.807 nan 8.230 nan 0.000 0.451 78 K N 1.099 121.148 120.400 -0.584 0.000 2.077 78 K HA -0.231 4.089 4.320 0.000 0.000 0.213 78 K C -0.412 175.830 176.600 -0.597 0.000 1.051 78 K CA 1.948 57.504 56.287 -1.219 0.000 0.929 78 K CB -0.834 31.246 32.500 -0.699 0.000 0.715 78 K HN 0.204 nan 8.250 nan 0.000 0.451 79 P HA -0.134 nan 4.420 nan 0.000 0.216 79 P C 1.387 178.553 177.300 -0.223 0.000 1.153 79 P CA 1.050 64.021 63.100 -0.214 0.000 0.858 79 P CB 0.044 31.660 31.700 -0.140 0.000 0.789 80 V N -0.502 119.263 119.914 -0.249 0.000 3.026 80 V HA -0.224 3.896 4.120 0.000 0.000 0.265 80 V C 2.249 178.197 176.094 -0.244 0.000 1.121 80 V CA 1.907 64.027 62.300 -0.300 0.000 1.142 80 V CB -1.666 29.890 31.823 -0.445 0.000 0.730 80 V HN 0.119 nan 8.190 nan 0.000 0.503 81 A N -0.406 122.281 122.820 -0.222 0.000 1.898 81 A HA -0.084 4.236 4.320 0.000 0.000 0.214 81 A C 2.213 179.742 177.584 -0.093 0.000 1.183 81 A CA 0.995 52.961 52.037 -0.118 0.000 0.622 81 A CB -0.268 18.648 19.000 -0.141 0.000 0.824 81 A HN 0.459 nan 8.150 nan 0.000 0.444 82 E N 0.087 120.213 120.200 -0.124 0.000 2.106 82 E HA -0.110 4.240 4.350 0.000 0.000 0.192 82 E C 2.078 178.632 176.600 -0.075 0.000 0.984 82 E CA 1.659 58.009 56.400 -0.083 0.000 0.806 82 E CB -0.893 28.755 29.700 -0.087 0.000 0.750 82 E HN 0.593 nan 8.360 nan 0.000 0.458 83 T N 2.116 116.607 114.554 -0.105 0.000 2.708 83 T HA -0.074 4.276 4.350 0.000 0.000 0.266 83 T C 2.110 176.765 174.700 -0.076 0.000 1.037 83 T CA 0.766 62.807 62.100 -0.099 0.000 1.146 83 T CB -0.229 68.554 68.868 -0.142 0.000 0.865 83 T HN 0.103 nan 8.240 nan 0.000 0.435 84 L N 0.510 121.685 121.223 -0.080 0.000 2.083 84 L HA -0.114 4.226 4.340 0.000 0.000 0.209 84 L C 2.660 179.526 176.870 -0.007 0.000 1.083 84 L CA 1.350 56.172 54.840 -0.030 0.000 0.752 84 L CB -0.558 41.502 42.059 0.003 0.000 0.899 84 L HN 0.272 nan 8.230 nan 0.000 0.433 85 K N 0.078 120.471 120.400 -0.012 0.000 2.074 85 K HA -0.181 4.139 4.320 0.000 0.000 0.209 85 K C 1.938 178.536 176.600 -0.003 0.000 1.048 85 K CA 1.543 57.829 56.287 -0.001 0.000 0.926 85 K CB -0.378 32.118 32.500 -0.007 0.000 0.713 85 K HN 0.427 nan 8.250 nan 0.000 0.444 86 G N -0.297 108.495 108.800 -0.014 0.000 2.777 86 G HA2 -0.059 3.901 3.960 0.000 0.000 0.211 86 G HA3 -0.059 3.901 3.960 0.000 0.000 0.211 86 G C 1.136 176.031 174.900 -0.007 0.000 1.149 86 G CA -0.041 45.052 45.100 -0.011 0.000 0.785 86 G HN 0.011 nan 8.290 nan 0.000 0.536 87 L N -0.142 121.078 121.223 -0.005 0.000 2.416 87 L HA 0.391 4.731 4.340 0.000 0.000 0.216 87 L C 2.397 179.275 176.870 0.013 0.000 1.098 87 L CA 0.846 55.687 54.840 0.003 0.000 0.840 87 L CB -0.502 41.559 42.059 0.004 0.000 0.981 87 L HN 0.207 nan 8.230 nan 0.000 0.462 88 L N -1.145 120.088 121.223 0.017 0.000 2.515 88 L HA 0.304 4.645 4.340 0.000 0.000 0.223 88 L C 1.279 178.160 176.870 0.018 0.000 1.079 88 L CA 0.565 55.419 54.840 0.024 0.000 0.857 88 L CB -0.249 41.831 42.059 0.035 0.000 1.050 88 L HN 0.363 nan 8.230 nan 0.000 0.476 89 G N 2.092 110.900 108.800 0.013 0.000 2.295 89 G HA2 -0.299 3.662 3.960 0.000 0.000 0.287 89 G HA3 -0.299 3.662 3.960 0.000 0.000 0.287 89 G C 0.395 175.304 174.900 0.014 0.000 1.055 89 G CA 0.814 45.920 45.100 0.010 0.000 0.922 89 G HN 0.724 nan 8.290 nan 0.000 0.503 90 E N -1.045 119.166 120.200 0.019 0.000 2.794 90 E HA 0.407 4.757 4.350 0.000 0.000 0.203 90 E C 0.226 176.842 176.600 0.026 0.000 0.953 90 E CA 0.153 56.566 56.400 0.022 0.000 1.284 90 E CB 0.397 30.112 29.700 0.025 0.000 1.077 90 E HN 0.598 nan 8.360 nan 0.000 0.508 91 E N 0.662 120.877 120.200 0.025 0.000 6.822 91 E HA -0.153 4.197 4.350 0.000 0.000 0.220 91 E C -0.947 175.679 176.600 0.044 0.000 1.203 91 E CA 0.695 57.114 56.400 0.031 0.000 1.484 91 E CB -0.878 28.839 29.700 0.029 0.000 0.945 91 E HN 0.652 nan 8.360 nan 0.000 0.289 92 V N 3.135 123.081 119.914 0.053 0.000 2.612 92 V HA 0.721 4.841 4.120 0.000 0.000 0.301 92 V C 0.243 176.398 176.094 0.101 0.000 1.046 92 V CA -0.924 61.422 62.300 0.076 0.000 0.946 92 V CB 1.829 33.703 31.823 0.085 0.000 1.003 92 V HN 0.669 nan 8.190 nan 0.000 0.459 93 L N 4.683 125.974 121.223 0.113 0.000 2.290 93 L HA 0.527 4.867 4.340 0.000 0.000 0.284 93 L C -0.981 176.014 176.870 0.208 0.000 1.078 93 L CA -0.415 54.503 54.840 0.129 0.000 0.815 93 L CB 1.151 43.261 42.059 0.085 0.000 1.162 93 L HN 0.876 nan 8.230 nan 0.000 0.435 94 F N 5.765 125.742 119.950 0.046 0.000 2.480 94 F HA 0.616 5.143 4.527 0.000 0.000 0.329 94 F C -1.186 174.650 175.800 0.059 0.000 1.091 94 F CA -0.740 57.293 58.000 0.055 0.000 0.972 94 F CB 1.301 40.332 39.000 0.051 0.000 1.150 94 F HN 0.232 nan 8.300 nan 0.000 0.467 95 L N 5.447 126.182 121.223 -0.814 0.000 2.381 95 L HA 0.374 4.714 4.340 0.000 0.000 0.268 95 L C 0.397 176.826 176.870 -0.734 0.000 0.997 95 L CA -0.885 53.618 54.840 -0.562 0.000 0.818 95 L CB 1.959 43.874 42.059 -0.241 0.000 1.310 95 L HN 0.590 nan 8.230 nan 0.000 0.416 96 N N 0.302 118.799 118.700 -0.338 0.000 2.244 96 N HA -0.106 4.634 4.740 0.000 0.000 0.183 96 N C -0.273 175.223 175.510 -0.023 0.000 1.016 96 N CA 0.938 53.905 53.050 -0.139 0.000 0.866 96 N CB 0.133 38.619 38.487 -0.002 0.000 0.980 96 N HN 0.622 nan 8.380 nan 0.000 0.430 97 D N -1.409 118.983 120.400 -0.012 0.000 2.228 97 D HA 0.194 4.834 4.640 0.000 0.000 0.247 97 D C 0.518 176.882 176.300 0.106 0.000 0.995 97 D CA -0.623 53.437 54.000 0.100 0.000 0.903 97 D CB 1.274 42.135 40.800 0.102 0.000 1.205 97 D HN -0.018 nan 8.370 nan 0.000 0.459 98 C N 0.648 120.104 119.300 0.259 0.000 2.500 98 C HA 0.114 4.574 4.460 0.000 0.000 0.279 98 C C 1.286 176.282 174.990 0.009 0.000 1.288 98 C CA 0.304 59.414 59.018 0.153 0.000 1.710 98 C CB -0.493 27.401 27.740 0.258 0.000 2.052 98 C HN 0.631 nan 8.230 nan 0.000 0.488 99 V N -2.896 117.020 119.914 0.003 0.000 3.069 99 V HA 0.992 5.112 4.120 0.000 0.000 0.312 99 V C -0.111 175.977 176.094 -0.010 0.000 1.369 99 V CA -0.089 62.167 62.300 -0.073 0.000 1.047 99 V CB 0.419 32.114 31.823 -0.213 0.000 1.098 99 V HN 0.888 nan 8.190 nan 0.000 0.473 100 G N 0.090 108.871 108.800 -0.032 0.000 2.497 100 G HA2 0.051 4.012 3.960 0.000 0.000 0.686 100 G HA3 0.051 4.012 3.960 0.000 0.000 0.686 100 G C -0.416 174.479 174.900 -0.009 0.000 1.288 100 G CA -0.020 45.080 45.100 -0.000 0.000 0.899 100 G HN 1.178 nan 8.290 nan 0.000 0.608 101 K N 0.336 120.735 120.400 -0.001 0.000 2.097 101 K HA 0.020 4.340 4.320 0.000 0.000 0.206 101 K C 2.017 178.616 176.600 -0.002 0.000 1.049 101 K CA 1.993 58.277 56.287 -0.004 0.000 0.933 101 K CB -0.190 32.310 32.500 0.000 0.000 0.717 101 K HN 0.590 nan 8.250 nan 0.000 0.442 102 E N 1.551 121.754 120.200 0.005 0.000 2.023 102 E HA -0.159 4.191 4.350 0.000 0.000 0.196 102 E C 1.812 178.412 176.600 -0.000 0.000 1.003 102 E CA 1.678 58.082 56.400 0.006 0.000 0.809 102 E CB -0.402 29.307 29.700 0.014 0.000 0.755 102 E HN 0.050 nan 8.360 nan 0.000 0.449 103 V N 0.785 120.697 119.914 -0.004 0.000 2.233 103 V HA -0.278 3.842 4.120 0.000 0.000 0.247 103 V C 2.286 178.371 176.094 -0.016 0.000 1.050 103 V CA 2.386 64.678 62.300 -0.013 0.000 1.010 103 V CB -0.858 30.953 31.823 -0.020 0.000 0.637 103 V HN 0.292 nan 8.190 nan 0.000 0.444 104 E N 0.159 120.347 120.200 -0.020 0.000 2.301 104 E HA -0.251 4.099 4.350 0.000 0.000 0.202 104 E C 1.738 178.331 176.600 -0.010 0.000 1.017 104 E CA 1.610 57.999 56.400 -0.019 0.000 0.831 104 E CB -0.200 29.487 29.700 -0.023 0.000 0.742 104 E HN 0.690 nan 8.360 nan 0.000 0.491 105 D N -0.064 120.332 120.400 -0.007 0.000 2.113 105 D HA -0.088 4.552 4.640 0.000 0.000 0.206 105 D C 1.755 178.056 176.300 0.000 0.000 0.979 105 D CA 0.853 54.852 54.000 -0.002 0.000 0.862 105 D CB -0.351 40.450 40.800 0.000 0.000 1.013 105 D HN -0.077 nan 8.370 nan 0.000 0.455 106 K N 0.759 121.159 120.400 0.000 0.000 2.052 106 K HA -0.168 4.152 4.320 0.000 0.000 0.215 106 K C 2.172 178.775 176.600 0.005 0.000 1.053 106 K CA 0.941 57.229 56.287 0.003 0.000 0.934 106 K CB -0.641 31.858 32.500 -0.002 0.000 0.717 106 K HN 0.156 nan 8.250 nan 0.000 0.450 107 I N 0.668 121.239 120.570 0.001 0.000 2.053 107 I HA -0.427 3.743 4.170 0.000 0.000 0.236 107 I C 1.820 177.943 176.117 0.009 0.000 1.038 107 I CA 1.923 63.227 61.300 0.006 0.000 1.304 107 I CB -0.484 37.517 38.000 0.000 0.000 1.023 107 I HN 0.338 nan 8.210 nan 0.000 0.395 108 N N 0.017 118.720 118.700 0.005 0.000 2.405 108 N HA -0.176 4.564 4.740 0.000 0.000 0.189 108 N C 1.284 176.799 175.510 0.009 0.000 1.021 108 N CA 0.869 53.923 53.050 0.006 0.000 0.891 108 N CB -0.072 38.416 38.487 0.002 0.000 0.955 108 N HN 0.428 nan 8.380 nan 0.000 0.443 109 A N -0.150 122.676 122.820 0.010 0.000 2.343 109 A HA 0.505 4.825 4.320 0.000 0.000 0.223 109 A C 0.760 178.353 177.584 0.015 0.000 1.214 109 A CA -0.248 51.796 52.037 0.011 0.000 0.900 109 A CB 0.349 19.356 19.000 0.010 0.000 0.942 109 A HN 0.229 nan 8.150 nan 0.000 0.507 110 A N 0.439 123.269 122.820 0.018 0.000 2.313 110 A HA 0.444 4.764 4.320 0.000 0.000 0.261 110 A C 0.580 178.177 177.584 0.022 0.000 1.090 110 A CA -0.400 51.651 52.037 0.022 0.000 0.807 110 A CB 0.137 19.154 19.000 0.028 0.000 1.055 110 A HN 0.340 nan 8.150 nan 0.000 0.492 111 K N -0.190 120.224 120.400 0.024 0.000 2.584 111 K HA -0.135 4.185 4.320 0.000 0.000 0.277 111 K C 1.055 177.668 176.600 0.022 0.000 0.960 111 K CA 0.732 57.032 56.287 0.022 0.000 0.975 111 K CB 0.268 32.782 32.500 0.024 0.000 0.885 111 K HN 0.886 nan 8.250 nan 0.000 0.515 112 E N 2.012 122.223 120.200 0.019 0.000 1.949 112 E HA -0.202 4.148 4.350 0.000 0.000 0.205 112 E C 0.989 177.602 176.600 0.023 0.000 0.957 112 E CA 1.682 58.093 56.400 0.019 0.000 0.886 112 E CB -0.265 29.445 29.700 0.016 0.000 0.824 112 E HN 0.598 nan 8.360 nan 0.000 0.555 113 N N 0.498 119.211 118.700 0.022 0.000 2.696 113 N HA -0.103 4.637 4.740 0.000 0.000 0.196 113 N C -0.170 175.359 175.510 0.033 0.000 1.220 113 N CA 0.197 53.263 53.050 0.026 0.000 0.940 113 N CB -0.248 38.253 38.487 0.023 0.000 0.999 113 N HN 0.226 nan 8.380 nan 0.000 0.447 114 S N -0.084 115.636 115.700 0.034 0.000 2.563 114 S HA 0.047 4.518 4.470 0.000 0.000 0.269 114 S C 0.076 174.706 174.600 0.050 0.000 1.364 114 S CA -0.369 57.855 58.200 0.041 0.000 1.010 114 S CB 1.004 64.228 63.200 0.039 0.000 0.877 114 S HN -0.066 nan 8.310 nan 0.000 0.549 115 V N 3.482 123.433 119.914 0.061 0.000 2.448 115 V HA 0.492 4.613 4.120 0.000 0.000 0.295 115 V C -0.031 176.116 176.094 0.088 0.000 1.025 115 V CA -0.656 61.690 62.300 0.076 0.000 0.859 115 V CB 1.016 32.891 31.823 0.087 0.000 0.988 115 V HN 0.811 nan 8.190 nan 0.000 0.431 116 I N 5.022 125.645 120.570 0.089 0.000 2.562 116 I HA 0.517 4.688 4.170 0.000 0.000 0.301 116 I C -0.901 175.295 176.117 0.132 0.000 1.003 116 I CA -0.902 60.457 61.300 0.098 0.000 1.127 116 I CB 2.060 40.098 38.000 0.063 0.000 1.304 116 I HN 0.391 nan 8.210 nan 0.000 0.446 117 L N 6.526 127.855 121.223 0.176 0.000 2.377 117 L HA 0.493 4.834 4.340 0.000 0.000 0.270 117 L C -0.699 176.278 176.870 0.179 0.000 0.991 117 L CA -0.148 54.841 54.840 0.248 0.000 0.851 117 L CB 1.034 43.320 42.059 0.379 0.000 1.218 117 L HN 0.425 nan 8.230 nan 0.000 0.420 118 L N 2.273 123.554 121.223 0.096 0.000 2.453 118 L HA 0.393 4.734 4.340 0.000 0.000 0.261 118 L C 0.681 177.571 176.870 0.033 0.000 1.179 118 L CA -0.662 54.171 54.840 -0.013 0.000 0.813 118 L CB 0.645 42.708 42.059 0.006 0.000 1.110 118 L HN 0.574 nan 8.230 nan 0.000 0.466 119 E N 1.710 121.863 120.200 -0.079 0.000 2.428 119 E HA -0.088 4.262 4.350 0.000 0.000 0.257 119 E C 0.021 176.634 176.600 0.020 0.000 1.197 119 E CA -0.184 56.240 56.400 0.041 0.000 0.974 119 E CB 0.325 30.055 29.700 0.050 0.000 0.976 119 E HN 0.438 nan 8.360 nan 0.000 0.463 120 N N 2.197 120.776 118.700 -0.201 0.000 2.332 120 N HA -0.116 4.625 4.740 0.000 0.000 0.274 120 N C 0.730 176.122 175.510 -0.197 0.000 1.351 120 N CA 0.359 53.177 53.050 -0.387 0.000 0.875 120 N CB 0.104 37.933 38.487 -1.097 0.000 1.140 120 N HN 0.520 nan 8.380 nan 0.000 0.489 121 L N 4.374 125.627 121.223 0.049 0.000 1.989 121 L HA -0.162 4.178 4.340 0.000 0.000 0.211 121 L C 2.096 179.067 176.870 0.168 0.000 1.071 121 L CA 1.446 56.409 54.840 0.205 0.000 0.749 121 L CB -0.241 41.956 42.059 0.229 0.000 0.890 121 L HN 0.521 nan 8.230 nan 0.000 0.431 122 R N -0.677 119.860 120.500 0.061 0.000 2.397 122 R HA -0.108 4.233 4.340 0.000 0.000 0.213 122 R C 2.014 178.411 176.300 0.162 0.000 1.102 122 R CA 0.672 56.785 56.100 0.021 0.000 1.040 122 R CB -0.421 29.836 30.300 -0.072 0.000 0.844 122 R HN 0.381 nan 8.270 nan 0.000 0.478 123 F N -0.370 119.606 119.950 0.043 0.000 2.259 123 F HA -0.075 4.452 4.527 0.000 0.000 0.298 123 F C 1.274 176.982 175.800 -0.153 0.000 1.088 123 F CA 0.027 58.004 58.000 -0.039 0.000 1.358 123 F CB 0.172 39.152 39.000 -0.034 0.000 1.040 123 F HN 0.142 nan 8.300 nan 0.000 0.505 124 H N 0.777 119.901 119.070 0.091 0.000 2.610 124 H HA 0.076 4.633 4.556 0.000 0.000 0.336 124 H C 1.138 176.327 175.328 -0.231 0.000 1.087 124 H CA 0.011 55.982 56.048 -0.128 0.000 1.405 124 H CB 2.139 31.687 29.762 -0.356 0.000 1.460 124 H HN 0.193 nan 8.280 nan 0.000 0.538 125 I N 2.220 122.720 120.570 -0.116 0.000 2.830 125 I HA -0.178 3.992 4.170 0.000 0.000 0.263 125 I C 1.652 177.630 176.117 -0.231 0.000 1.230 125 I CA 0.793 62.003 61.300 -0.150 0.000 1.480 125 I CB 0.013 37.947 38.000 -0.110 0.000 1.095 125 I HN 0.608 nan 8.210 nan 0.000 0.455 126 E N 0.232 120.215 120.200 -0.362 0.000 2.494 126 E HA -0.128 4.222 4.350 0.000 0.000 0.193 126 E C 1.238 177.550 176.600 -0.479 0.000 1.074 126 E CA 0.150 56.301 56.400 -0.414 0.000 0.867 126 E CB -0.058 29.379 29.700 -0.437 0.000 0.924 126 E HN 0.525 nan 8.360 nan 0.000 0.502 127 E N 2.149 122.062 120.200 -0.478 0.000 2.022 127 E HA -0.086 4.264 4.350 0.000 0.000 0.190 127 E C 1.613 178.012 176.600 -0.335 0.000 0.973 127 E CA 0.841 57.095 56.400 -0.245 0.000 0.816 127 E CB 0.097 29.718 29.700 -0.132 0.000 0.781 127 E HN 0.359 nan 8.360 nan 0.000 0.456 128 E N -0.872 119.048 120.200 -0.466 0.000 2.274 128 E HA -0.029 4.321 4.350 0.000 0.000 0.194 128 E C 1.062 177.402 176.600 -0.434 0.000 0.996 128 E CA 0.577 56.520 56.400 -0.762 0.000 0.840 128 E CB 0.170 29.558 29.700 -0.520 0.000 0.772 128 E HN 0.504 nan 8.360 nan 0.000 0.491 129 G N 1.661 110.300 108.800 -0.269 0.000 2.234 129 G HA2 -0.289 3.672 3.960 0.000 0.000 0.235 129 G HA3 -0.289 3.672 3.960 0.000 0.000 0.235 129 G C 0.233 175.055 174.900 -0.129 0.000 0.997 129 G CA 0.542 45.544 45.100 -0.162 0.000 0.623 129 G HN 0.350 nan 8.290 nan 0.000 0.514 130 K N -1.231 119.084 120.400 -0.141 0.000 2.578 130 K HA 0.791 5.112 4.320 0.000 0.000 0.287 130 K C 0.106 176.644 176.600 -0.103 0.000 1.010 130 K CA -0.449 55.777 56.287 -0.101 0.000 0.889 130 K CB 1.394 33.848 32.500 -0.077 0.000 1.514 130 K HN 1.228 nan 8.250 nan 0.000 0.424 131 G N -0.242 108.512 108.800 -0.077 0.000 2.694 131 G HA2 0.626 4.586 3.960 0.000 0.000 0.246 131 G HA3 0.626 4.586 3.960 0.000 0.000 0.246 131 G C -1.477 173.394 174.900 -0.049 0.000 1.205 131 G CA -0.189 44.870 45.100 -0.067 0.000 0.891 131 G HN 1.237 nan 8.290 nan 0.000 0.515 132 V N -0.909 118.980 119.914 -0.042 0.000 2.969 132 V HA 0.665 4.785 4.120 0.000 0.000 0.304 132 V C -0.867 175.207 176.094 -0.033 0.000 1.192 132 V CA -0.454 61.826 62.300 -0.033 0.000 0.962 132 V CB 1.563 33.371 31.823 -0.024 0.000 1.045 132 V HN 1.080 nan 8.190 nan 0.000 0.428 133 D N 3.933 124.315 120.400 -0.031 0.000 2.380 133 D HA 0.407 5.047 4.640 0.000 0.000 0.254 133 D C 1.289 177.572 176.300 -0.028 0.000 1.288 133 D CA 0.160 54.141 54.000 -0.032 0.000 1.008 133 D CB 1.125 41.908 40.800 -0.029 0.000 1.099 133 D HN 1.010 nan 8.370 nan 0.000 0.537 134 A N -0.502 122.301 122.820 -0.029 0.000 2.248 134 A HA -0.127 4.193 4.320 0.000 0.000 0.210 134 A C 0.992 178.565 177.584 -0.018 0.000 1.174 134 A CA 0.824 52.846 52.037 -0.026 0.000 0.750 134 A CB -0.955 18.028 19.000 -0.028 0.000 0.780 134 A HN 0.580 nan 8.150 nan 0.000 0.478 135 N N -1.228 117.462 118.700 -0.017 0.000 2.234 135 N HA 0.361 5.101 4.740 0.000 0.000 0.227 135 N C 0.843 176.346 175.510 -0.011 0.000 1.151 135 N CA 0.676 53.718 53.050 -0.013 0.000 0.865 135 N CB 0.772 39.251 38.487 -0.013 0.000 1.066 135 N HN 0.405 nan 8.380 nan 0.000 0.515 136 G N 0.418 109.211 108.800 -0.011 0.000 2.168 136 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 136 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 136 G C -0.434 174.458 174.900 -0.012 0.000 0.997 136 G CA -0.192 44.902 45.100 -0.009 0.000 0.708 136 G HN 0.308 nan 8.290 nan 0.000 0.520 137 N N 0.864 119.555 118.700 -0.015 0.000 2.472 137 N HA 0.290 5.030 4.740 0.000 0.000 0.277 137 N C 0.301 175.799 175.510 -0.020 0.000 1.081 137 N CA -0.111 52.929 53.050 -0.016 0.000 0.973 137 N CB 0.862 39.340 38.487 -0.016 0.000 1.105 137 N HN 0.358 nan 8.380 nan 0.000 0.470 138 K N 1.269 121.657 120.400 -0.020 0.000 2.402 138 K HA 0.164 4.484 4.320 0.000 0.000 0.285 138 K C -0.337 176.247 176.600 -0.027 0.000 1.054 138 K CA -0.067 56.205 56.287 -0.025 0.000 1.001 138 K CB 0.391 32.878 32.500 -0.023 0.000 0.946 138 K HN 0.209 nan 8.250 nan 0.000 0.473 139 V N 3.376 123.270 119.914 -0.033 0.000 2.581 139 V HA 0.301 4.421 4.120 0.000 0.000 0.303 139 V C -0.038 176.031 176.094 -0.043 0.000 1.041 139 V CA -0.924 61.355 62.300 -0.036 0.000 0.907 139 V CB 1.615 33.415 31.823 -0.039 0.000 0.994 139 V HN 0.628 nan 8.190 nan 0.000 0.442 140 K N 2.284 122.660 120.400 -0.040 0.000 2.164 140 K HA 0.773 5.093 4.320 0.000 0.000 0.258 140 K C 0.044 176.614 176.600 -0.050 0.000 0.951 140 K CA -0.404 55.855 56.287 -0.046 0.000 0.844 140 K CB 1.677 34.155 32.500 -0.036 0.000 1.099 140 K HN 0.920 nan 8.250 nan 0.000 0.435 141 A N 3.068 125.850 122.820 -0.064 0.000 2.466 141 A HA 0.127 4.447 4.320 0.000 0.000 0.238 141 A C -0.582 176.973 177.584 -0.049 0.000 1.074 141 A CA -0.191 51.805 52.037 -0.068 0.000 0.774 141 A CB -0.003 18.939 19.000 -0.097 0.000 1.015 141 A HN 0.823 nan 8.150 nan 0.000 0.498 142 N N 1.270 119.945 118.700 -0.041 0.000 2.422 142 N HA 0.176 4.916 4.740 0.000 0.000 0.264 142 N C 1.258 176.756 175.510 -0.021 0.000 1.063 142 N CA -0.496 52.538 53.050 -0.026 0.000 0.959 142 N CB 1.271 39.747 38.487 -0.019 0.000 1.087 142 N HN 0.572 nan 8.380 nan 0.000 0.483 143 K N 2.461 122.851 120.400 -0.017 0.000 2.107 143 K HA -0.280 4.040 4.320 0.000 0.000 0.211 143 K C 0.490 177.088 176.600 -0.003 0.000 1.049 143 K CA 1.823 58.104 56.287 -0.011 0.000 0.927 143 K CB -0.308 32.186 32.500 -0.009 0.000 0.714 143 K HN 0.556 nan 8.250 nan 0.000 0.452 144 E N 1.308 121.507 120.200 -0.002 0.000 2.208 144 E HA -0.083 4.267 4.350 0.000 0.000 0.193 144 E C 1.577 178.185 176.600 0.012 0.000 0.988 144 E CA 1.134 57.537 56.400 0.004 0.000 0.828 144 E CB -0.167 29.535 29.700 0.003 0.000 0.763 144 E HN 0.357 nan 8.360 nan 0.000 0.478 145 D N 0.373 120.778 120.400 0.009 0.000 2.183 145 D HA -0.032 4.608 4.640 0.000 0.000 0.205 145 D C 1.943 178.264 176.300 0.036 0.000 0.962 145 D CA 0.751 54.763 54.000 0.020 0.000 0.849 145 D CB 0.061 40.862 40.800 0.001 0.000 0.978 145 D HN 0.065 nan 8.370 nan 0.000 0.488 146 V N 1.345 121.266 119.914 0.011 0.000 2.594 146 V HA -0.187 3.933 4.120 0.000 0.000 0.253 146 V C 2.359 178.497 176.094 0.074 0.000 1.069 146 V CA 1.372 63.687 62.300 0.025 0.000 1.082 146 V CB -0.320 31.497 31.823 -0.009 0.000 0.680 146 V HN 0.059 nan 8.190 nan 0.000 0.469 147 E N 0.885 121.111 120.200 0.043 0.000 2.112 147 E HA -0.165 4.185 4.350 0.000 0.000 0.190 147 E C 2.213 178.835 176.600 0.036 0.000 0.979 147 E CA 1.269 57.688 56.400 0.031 0.000 0.814 147 E CB -0.246 29.462 29.700 0.013 0.000 0.762 147 E HN 0.514 nan 8.360 nan 0.000 0.460 148 K N -0.970 119.461 120.400 0.052 0.000 2.167 148 K HA -0.087 4.233 4.320 0.000 0.000 0.203 148 K C 1.964 178.601 176.600 0.061 0.000 1.052 148 K CA 0.734 57.047 56.287 0.042 0.000 0.956 148 K CB -0.261 32.266 32.500 0.045 0.000 0.735 148 K HN 0.163 nan 8.250 nan 0.000 0.451 149 F N 2.468 122.374 119.950 -0.074 0.000 2.102 149 F HA -0.197 4.330 4.527 0.000 0.000 0.298 149 F C 2.199 177.933 175.800 -0.109 0.000 1.105 149 F CA 1.710 59.644 58.000 -0.110 0.000 1.239 149 F CB -0.204 38.727 39.000 -0.115 0.000 0.991 149 F HN 0.094 nan 8.300 nan 0.000 0.474 150 Q N -0.156 119.645 119.800 0.001 0.000 2.181 150 Q HA -0.210 4.130 4.340 0.000 0.000 0.205 150 Q C 1.882 177.783 176.000 -0.165 0.000 0.980 150 Q CA 1.551 57.285 55.803 -0.115 0.000 0.862 150 Q CB -0.252 28.467 28.738 -0.033 0.000 0.905 150 Q HN 0.444 nan 8.270 nan 0.000 0.429 151 N N 0.454 119.087 118.700 -0.112 0.000 2.250 151 N HA -0.107 4.634 4.740 0.000 0.000 0.181 151 N C 1.013 176.438 175.510 -0.143 0.000 1.017 151 N CA 1.068 54.053 53.050 -0.108 0.000 0.866 151 N CB -0.070 38.379 38.487 -0.063 0.000 0.985 151 N HN 0.218 nan 8.380 nan 0.000 0.429 152 D N 0.779 121.074 120.400 -0.175 0.000 2.144 152 D HA -0.066 4.574 4.640 0.000 0.000 0.200 152 D C 2.029 178.174 176.300 -0.257 0.000 0.978 152 D CA 0.370 54.255 54.000 -0.192 0.000 0.833 152 D CB -0.192 40.489 40.800 -0.198 0.000 0.961 152 D HN 0.079 nan 8.370 nan 0.000 0.470 153 L N 0.641 121.634 121.223 -0.384 0.000 2.027 153 L HA -0.109 4.231 4.340 0.000 0.000 0.206 153 L C 2.332 179.041 176.870 -0.267 0.000 1.074 153 L CA 1.500 56.106 54.840 -0.391 0.000 0.745 153 L CB -0.874 40.871 42.059 -0.524 0.000 0.898 153 L HN 0.003 nan 8.230 nan 0.000 0.433 154 T N -1.120 113.287 114.554 -0.245 0.000 2.849 154 T HA -0.225 4.125 4.350 0.000 0.000 0.270 154 T C 1.649 176.272 174.700 -0.128 0.000 1.066 154 T CA 1.235 63.224 62.100 -0.186 0.000 1.130 154 T CB -0.232 68.545 68.868 -0.151 0.000 0.864 154 T HN 0.271 nan 8.240 nan 0.000 0.481 155 K N 0.494 120.820 120.400 -0.124 0.000 2.505 155 K HA 0.258 4.578 4.320 0.000 0.000 0.192 155 K C 1.522 178.076 176.600 -0.076 0.000 1.025 155 K CA 0.127 56.361 56.287 -0.087 0.000 1.086 155 K CB -0.028 32.424 32.500 -0.080 0.000 0.840 155 K HN 0.346 nan 8.250 nan 0.000 0.514 156 L N -0.190 120.980 121.223 -0.089 0.000 2.354 156 L HA 0.149 4.489 4.340 0.000 0.000 0.212 156 L C 0.866 177.716 176.870 -0.034 0.000 1.091 156 L CA -0.034 54.768 54.840 -0.064 0.000 0.828 156 L CB 0.224 42.235 42.059 -0.079 0.000 0.973 156 L HN 0.081 nan 8.230 nan 0.000 0.461 157 A N -1.117 121.686 122.820 -0.028 0.000 2.533 157 A HA 0.376 4.696 4.320 0.000 0.000 0.293 157 A C -0.614 176.972 177.584 0.004 0.000 1.228 157 A CA -0.495 51.542 52.037 0.000 0.000 0.689 157 A CB 0.732 19.748 19.000 0.028 0.000 1.303 157 A HN 0.020 nan 8.150 nan 0.000 0.444 158 D N -1.042 119.371 120.400 0.021 0.000 2.431 158 D HA 0.208 4.848 4.640 0.000 0.000 0.235 158 D C 0.164 176.489 176.300 0.041 0.000 0.980 158 D CA 0.943 54.956 54.000 0.022 0.000 0.912 158 D CB 0.461 41.273 40.800 0.019 0.000 1.056 158 D HN 0.177 nan 8.370 nan 0.000 0.494 159 V N 1.130 121.078 119.914 0.058 0.000 2.815 159 V HA 0.363 4.483 4.120 0.000 0.000 0.314 159 V C -1.092 175.095 176.094 0.154 0.000 1.064 159 V CA -0.879 61.469 62.300 0.081 0.000 0.952 159 V CB 2.628 34.480 31.823 0.048 0.000 1.020 159 V HN -0.009 nan 8.190 nan 0.000 0.439 160 F N 4.750 124.687 119.950 -0.022 0.000 2.495 160 F HA 0.741 5.269 4.527 0.000 0.000 0.327 160 F C -0.601 175.181 175.800 -0.030 0.000 1.103 160 F CA -1.277 56.707 58.000 -0.027 0.000 0.949 160 F CB 1.207 40.189 39.000 -0.029 0.000 1.142 160 F HN 0.274 nan 8.300 nan 0.000 0.457 161 I N 5.751 125.902 120.570 -0.698 0.000 2.478 161 I HA 0.224 4.394 4.170 0.000 0.000 0.287 161 I C -1.037 174.491 176.117 -0.981 0.000 1.042 161 I CA -0.833 60.033 61.300 -0.724 0.000 1.067 161 I CB 1.803 39.612 38.000 -0.318 0.000 1.233 161 I HN 0.507 nan 8.210 nan 0.000 0.431 162 N N 5.570 123.740 118.700 -0.883 0.000 2.437 162 N HA 0.192 4.932 4.740 0.000 0.000 0.259 162 N C -0.541 174.832 175.510 -0.227 0.000 0.983 162 N CA 0.012 52.752 53.050 -0.516 0.000 0.937 162 N CB 1.535 39.816 38.487 -0.344 0.000 1.122 162 N HN 0.529 nan 8.380 nan 0.000 0.499 163 D N 2.235 122.553 120.400 -0.137 0.000 2.538 163 D HA 0.219 4.859 4.640 0.000 0.000 0.231 163 D C -0.444 175.863 176.300 0.011 0.000 1.229 163 D CA -0.051 53.918 54.000 -0.052 0.000 0.828 163 D CB 0.504 41.270 40.800 -0.056 0.000 1.035 163 D HN 0.583 nan 8.370 nan 0.000 0.495 164 A N 0.648 123.482 122.820 0.024 0.000 3.290 164 A HA 0.167 4.487 4.320 0.000 0.000 0.297 164 A C 0.859 178.515 177.584 0.119 0.000 1.285 164 A CA -0.587 51.486 52.037 0.060 0.000 1.060 164 A CB -0.932 18.087 19.000 0.032 0.000 1.114 164 A HN 0.221 nan 8.150 nan 0.000 0.601 165 F N 1.039 121.009 119.950 0.034 0.000 2.202 165 F HA -0.110 4.417 4.527 0.000 0.000 0.301 165 F C 1.966 177.805 175.800 0.066 0.000 1.082 165 F CA 2.046 60.077 58.000 0.053 0.000 1.313 165 F CB -0.062 38.984 39.000 0.075 0.000 1.024 165 F HN 0.402 nan 8.300 nan 0.000 0.495 166 G N -1.467 107.454 108.800 0.202 0.000 2.479 166 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 166 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 166 G C 1.495 176.427 174.900 0.052 0.000 1.115 166 G CA 1.348 46.514 45.100 0.111 0.000 0.757 166 G HN 0.433 nan 8.290 nan 0.000 0.560 167 T N -1.157 113.432 114.554 0.059 0.000 3.084 167 T HA 0.526 4.876 4.350 0.000 0.000 0.270 167 T C 2.146 176.824 174.700 -0.037 0.000 1.008 167 T CA 0.964 63.119 62.100 0.092 0.000 0.900 167 T CB -0.120 68.816 68.868 0.113 0.000 1.084 167 T HN 0.227 nan 8.240 nan 0.000 0.538 168 A N 1.397 124.155 122.820 -0.103 0.000 2.225 168 A HA -0.070 4.250 4.320 0.000 0.000 0.215 168 A C 1.885 179.392 177.584 -0.128 0.000 1.164 168 A CA 1.518 53.457 52.037 -0.164 0.000 0.710 168 A CB -0.747 18.068 19.000 -0.308 0.000 0.780 168 A HN 0.862 nan 8.150 nan 0.000 0.473 169 H N -1.347 117.541 119.070 -0.303 0.000 2.551 169 H HA 0.224 4.780 4.556 0.000 0.000 0.266 169 H C 0.505 175.698 175.328 -0.224 0.000 0.964 169 H CA 0.082 55.983 56.048 -0.244 0.000 1.180 169 H CB -0.286 29.340 29.762 -0.225 0.000 1.408 169 H HN 0.358 nan 8.280 nan 0.000 0.563 170 R N 0.794 120.900 120.500 -0.656 0.000 2.368 170 R HA 0.515 4.856 4.340 0.000 0.000 0.302 170 R C -0.115 175.914 176.300 -0.452 0.000 1.002 170 R CA -0.091 55.569 56.100 -0.735 0.000 0.929 170 R CB 1.299 30.867 30.300 -1.220 0.000 1.073 170 R HN 0.224 nan 8.270 nan 0.000 0.464 171 A N 3.894 126.562 122.820 -0.253 0.000 2.916 171 A HA 0.088 4.408 4.320 0.000 0.000 0.254 171 A C -0.358 177.279 177.584 0.087 0.000 1.544 171 A CA -0.249 51.744 52.037 -0.072 0.000 1.224 171 A CB -0.553 18.427 19.000 -0.032 0.000 1.012 171 A HN 0.589 nan 8.150 nan 0.000 0.636 172 H N -0.427 118.607 119.070 -0.060 0.000 2.597 172 H HA 0.258 4.814 4.556 0.000 0.000 0.370 172 H C 1.525 176.857 175.328 0.006 0.000 1.281 172 H CA -0.407 55.623 56.048 -0.031 0.000 1.422 172 H CB 0.637 30.379 29.762 -0.033 0.000 1.524 172 H HN 0.319 nan 8.280 nan 0.000 0.607 173 S N 0.487 116.287 115.700 0.166 0.000 2.356 173 S HA -0.120 4.350 4.470 0.000 0.000 0.223 173 S C 1.086 175.729 174.600 0.072 0.000 1.032 173 S CA 1.239 59.518 58.200 0.132 0.000 1.005 173 S CB -0.230 63.132 63.200 0.269 0.000 0.867 173 S HN 0.776 nan 8.310 nan 0.000 0.449 177 G N 0.208 108.963 108.800 -0.075 0.000 3.062 177 G HA2 0.327 4.287 3.960 0.000 0.000 0.228 177 G HA3 0.327 4.287 3.960 0.000 0.000 0.228 177 G C 0.411 175.198 174.900 -0.188 0.000 1.094 177 G CA 0.577 45.618 45.100 -0.098 0.000 0.782 177 G HN 0.481 nan 8.290 nan 0.000 0.541 178 V N 3.511 123.220 119.914 -0.342 0.000 2.266 178 V HA 0.063 4.184 4.120 0.000 0.000 0.240 178 V C 0.256 176.178 176.094 -0.288 0.000 1.225 178 V CA -0.142 61.883 62.300 -0.459 0.000 1.237 178 V CB -0.134 31.081 31.823 -1.014 0.000 1.343 178 V HN 0.188 nan 8.190 nan 0.000 0.496 179 K N 5.586 125.884 120.400 -0.170 0.000 2.360 179 K HA 0.180 4.500 4.320 0.000 0.000 0.225 179 K C -0.182 176.377 176.600 -0.068 0.000 1.246 179 K CA 0.245 56.476 56.287 -0.093 0.000 1.198 179 K CB -0.201 32.258 32.500 -0.069 0.000 1.348 179 K HN 0.507 nan 8.250 nan 0.000 0.232 180 L N 0.330 121.523 121.223 -0.050 0.000 2.365 180 L HA 0.186 4.526 4.340 0.000 0.000 0.267 180 L C 1.770 178.654 176.870 0.023 0.000 1.033 180 L CA -0.671 54.164 54.840 -0.007 0.000 0.802 180 L CB 0.783 42.858 42.059 0.027 0.000 1.267 180 L HN 0.199 nan 8.230 nan 0.000 0.457 181 N N -0.158 118.557 118.700 0.025 0.000 2.106 181 N HA -0.082 4.658 4.740 0.000 0.000 0.188 181 N C -0.083 175.450 175.510 0.039 0.000 1.029 181 N CA 0.877 53.942 53.050 0.026 0.000 0.848 181 N CB 0.207 38.705 38.487 0.018 0.000 1.007 181 N HN 0.244 nan 8.380 nan 0.000 0.423 182 V N 1.531 121.476 119.914 0.052 0.000 2.334 182 V HA 0.330 4.450 4.120 0.000 0.000 0.281 182 V C -0.677 175.468 176.094 0.085 0.000 1.016 182 V CA -0.651 61.679 62.300 0.050 0.000 0.832 182 V CB 1.366 33.209 31.823 0.033 0.000 0.999 182 V HN 0.088 nan 8.190 nan 0.000 0.439 183 K N 4.261 124.711 120.400 0.082 0.000 2.473 183 K HA 0.780 5.100 4.320 0.000 0.000 0.246 183 K C -0.243 176.353 176.600 -0.005 0.000 1.011 183 K CA -0.104 56.252 56.287 0.115 0.000 0.984 183 K CB 2.013 34.632 32.500 0.198 0.000 1.250 183 K HN 0.747 nan 8.250 nan 0.000 0.454 184 A N 1.470 124.230 122.820 -0.099 0.000 2.299 184 A HA 0.671 4.991 4.320 0.000 0.000 0.332 184 A C -0.142 177.312 177.584 -0.217 0.000 1.131 184 A CA -0.723 51.232 52.037 -0.137 0.000 0.844 184 A CB 0.983 19.899 19.000 -0.140 0.000 1.251 184 A HN 0.618 nan 8.150 nan 0.000 0.486 185 S N 0.250 115.840 115.700 -0.185 0.000 2.616 185 S HA 0.679 5.149 4.470 0.000 0.000 0.277 185 S C 0.467 174.915 174.600 -0.255 0.000 1.234 185 S CA -0.040 58.048 58.200 -0.187 0.000 1.028 185 S CB 1.195 64.335 63.200 -0.099 0.000 0.988 185 S HN 1.455 nan 8.310 nan 0.000 0.522 186 G N 0.243 108.912 108.800 -0.219 0.000 2.562 186 G HA2 0.460 4.420 3.960 0.000 0.000 0.275 186 G HA3 0.460 4.420 3.960 0.000 0.000 0.275 186 G C 0.123 174.896 174.900 -0.213 0.000 1.196 186 G CA -0.981 43.979 45.100 -0.234 0.000 0.908 186 G HN 0.696 nan 8.290 nan 0.000 0.524 187 F N -0.307 119.601 119.950 -0.070 0.000 2.192 187 F HA -0.041 4.486 4.527 0.000 0.000 0.301 187 F C 1.861 177.645 175.800 -0.026 0.000 1.079 187 F CA 0.561 58.528 58.000 -0.055 0.000 1.303 187 F CB -0.269 38.701 39.000 -0.049 0.000 1.024 187 F HN 0.063 nan 8.300 nan 0.000 0.494 191 K N 1.738 122.140 120.400 0.003 0.000 2.009 191 K HA -0.135 4.185 4.320 0.000 0.000 0.210 191 K C 1.592 178.021 176.600 -0.284 0.000 1.049 191 K CA 1.712 57.974 56.287 -0.043 0.000 0.929 191 K CB -0.061 32.426 32.500 -0.022 0.000 0.714 191 K HN 0.262 nan 8.250 nan 0.000 0.440 192 E N 0.834 120.822 120.200 -0.354 0.000 2.038 192 E HA -0.179 4.171 4.350 0.000 0.000 0.195 192 E C 2.317 178.793 176.600 -0.207 0.000 1.000 192 E CA 0.923 57.011 56.400 -0.520 0.000 0.803 192 E CB -0.288 28.913 29.700 -0.832 0.000 0.750 192 E HN 0.270 nan 8.360 nan 0.000 0.448 193 L N 0.747 121.914 121.223 -0.094 0.000 1.976 193 L HA -0.213 4.128 4.340 0.000 0.000 0.209 193 L C 2.770 179.663 176.870 0.040 0.000 1.071 193 L CA 1.456 56.335 54.840 0.065 0.000 0.746 193 L CB -0.509 41.599 42.059 0.081 0.000 0.890 193 L HN 0.204 nan 8.230 nan 0.000 0.432 194 E N -0.431 119.752 120.200 -0.028 0.000 2.065 194 E HA -0.293 4.057 4.350 0.000 0.000 0.201 194 E C 2.205 178.693 176.600 -0.188 0.000 1.016 194 E CA 2.050 58.392 56.400 -0.096 0.000 0.818 194 E CB -0.214 29.416 29.700 -0.117 0.000 0.749 194 E HN 0.391 nan 8.360 nan 0.000 0.453 195 Y N -0.711 119.437 120.300 -0.253 0.000 2.163 195 Y HA -0.129 4.422 4.550 0.000 0.000 0.288 195 Y C 2.119 177.877 175.900 -0.236 0.000 1.136 195 Y CA 1.374 59.296 58.100 -0.297 0.000 1.147 195 Y CB -0.454 37.710 38.460 -0.494 0.000 0.987 195 Y HN 0.102 nan 8.280 nan 0.000 0.509 196 F N -1.087 118.871 119.950 0.013 0.000 2.236 196 F HA -0.291 4.237 4.527 0.000 0.000 0.302 196 F C 2.707 178.526 175.800 0.031 0.000 1.073 196 F CA 1.506 59.528 58.000 0.037 0.000 1.336 196 F CB -0.434 38.586 39.000 0.033 0.000 1.040 196 F HN -0.002 nan 8.300 nan 0.000 0.507 197 S N 0.251 116.044 115.700 0.155 0.000 2.355 197 S HA -0.179 4.291 4.470 0.000 0.000 0.222 197 S C 2.003 176.627 174.600 0.040 0.000 1.031 197 S CA 1.305 59.560 58.200 0.091 0.000 0.993 197 S CB -0.145 63.085 63.200 0.049 0.000 0.859 197 S HN 0.346 nan 8.310 nan 0.000 0.453 198 K N 0.992 121.373 120.400 -0.032 0.000 2.147 198 K HA 0.017 4.337 4.320 0.000 0.000 0.205 198 K C 2.244 178.856 176.600 0.019 0.000 1.049 198 K CA 1.199 57.460 56.287 -0.044 0.000 0.936 198 K CB -0.273 32.146 32.500 -0.135 0.000 0.722 198 K HN 0.421 nan 8.250 nan 0.000 0.446 199 A N 0.862 123.716 122.820 0.056 0.000 1.935 199 A HA 0.030 4.350 4.320 0.000 0.000 0.214 199 A C 1.960 179.615 177.584 0.118 0.000 1.178 199 A CA 0.894 52.986 52.037 0.092 0.000 0.640 199 A CB -0.130 18.938 19.000 0.113 0.000 0.825 199 A HN 0.148 nan 8.150 nan 0.000 0.447 200 L N -2.299 119.013 121.223 0.149 0.000 2.526 200 L HA 0.203 4.544 4.340 0.000 0.000 0.210 200 L C 2.207 179.146 176.870 0.114 0.000 1.048 200 L CA 0.470 55.402 54.840 0.154 0.000 0.852 200 L CB -0.579 41.616 42.059 0.227 0.000 1.128 200 L HN 0.231 nan 8.230 nan 0.000 0.482 201 E N 1.915 122.154 120.200 0.064 0.000 1.984 201 E HA -0.161 4.190 4.350 0.000 0.000 0.203 201 E C 0.768 177.289 176.600 -0.133 0.000 0.998 201 E CA 1.458 57.782 56.400 -0.126 0.000 0.865 201 E CB 0.073 29.729 29.700 -0.073 0.000 0.806 201 E HN 0.400 nan 8.360 nan 0.000 0.504 202 N N 0.609 119.286 118.700 -0.039 0.000 2.976 202 N HA 0.227 4.967 4.740 0.000 0.000 0.255 202 N C -2.892 172.640 175.510 0.037 0.000 1.312 202 N CA -1.412 51.645 53.050 0.012 0.000 0.897 202 N CB 1.016 39.567 38.487 0.106 0.000 1.184 202 N HN -0.104 nan 8.380 nan 0.000 0.497 203 P HA 0.068 nan 4.420 nan 0.000 0.269 203 P C -0.337 176.994 177.300 0.052 0.000 1.209 203 P CA 0.066 63.202 63.100 0.060 0.000 0.776 203 P CB 0.581 32.330 31.700 0.083 0.000 0.876 204 Q N 3.302 123.126 119.800 0.039 0.000 2.406 204 Q HA 0.184 4.524 4.340 0.000 0.000 0.242 204 Q C 0.236 176.259 176.000 0.039 0.000 1.036 204 Q CA -0.004 55.819 55.803 0.033 0.000 0.904 204 Q CB 0.719 29.469 28.738 0.021 0.000 1.244 204 Q HN 0.409 nan 8.270 nan 0.000 0.478 205 R N 2.691 123.220 120.500 0.048 0.000 2.577 205 R HA 0.450 4.790 4.340 0.000 0.000 0.269 205 R C -2.064 174.259 176.300 0.038 0.000 1.084 205 R CA -1.773 54.359 56.100 0.052 0.000 1.163 205 R CB -0.316 30.027 30.300 0.073 0.000 1.100 205 R HN 0.313 nan 8.270 nan 0.000 0.547 206 P HA 0.022 nan 4.420 nan 0.000 0.268 206 P C -0.757 176.563 177.300 0.033 0.000 1.204 206 P CA -0.072 63.051 63.100 0.038 0.000 0.768 206 P CB 0.708 32.428 31.700 0.032 0.000 0.842 207 L N 4.085 125.333 121.223 0.042 0.000 2.309 207 L HA 0.508 4.848 4.340 0.000 0.000 0.282 207 L C -0.853 176.033 176.870 0.028 0.000 1.036 207 L CA -0.824 54.039 54.840 0.037 0.000 0.806 207 L CB 0.993 43.084 42.059 0.053 0.000 1.220 207 L HN 0.292 nan 8.230 nan 0.000 0.429 208 L N 5.086 126.315 121.223 0.010 0.000 2.346 208 L HA 0.824 5.164 4.340 0.000 0.000 0.276 208 L C -0.680 176.191 176.870 0.001 0.000 1.006 208 L CA -0.571 54.264 54.840 -0.008 0.000 0.817 208 L CB 1.773 43.793 42.059 -0.065 0.000 1.272 208 L HN 0.858 nan 8.230 nan 0.000 0.421 209 A N 6.035 128.861 122.820 0.010 0.000 2.342 209 A HA 0.741 5.061 4.320 0.000 0.000 0.323 209 A C -0.914 176.666 177.584 -0.007 0.000 1.125 209 A CA -0.512 51.541 52.037 0.027 0.000 0.785 209 A CB 1.004 20.031 19.000 0.045 0.000 1.221 209 A HN 0.676 nan 8.150 nan 0.000 0.463 210 I N 3.466 124.037 120.570 0.001 0.000 2.420 210 I HA 0.309 4.480 4.170 0.000 0.000 0.282 210 I C -0.819 175.361 176.117 0.106 0.000 1.019 210 I CA -0.073 61.185 61.300 -0.070 0.000 1.130 210 I CB 1.201 38.991 38.000 -0.350 0.000 1.262 210 I HN 0.494 nan 8.210 nan 0.000 0.454 211 L N 5.365 126.626 121.223 0.063 0.000 2.334 211 L HA 0.898 5.239 4.340 0.000 0.000 0.272 211 L C 0.551 177.484 176.870 0.104 0.000 1.020 211 L CA -0.419 54.484 54.840 0.104 0.000 0.812 211 L CB 1.905 44.000 42.059 0.060 0.000 1.264 211 L HN 0.668 nan 8.230 nan 0.000 0.439 212 G N -0.421 108.455 108.800 0.127 0.000 2.870 212 G HA2 0.768 4.729 3.960 0.000 0.000 0.299 212 G HA3 0.768 4.729 3.960 0.000 0.000 0.299 212 G C -0.770 174.196 174.900 0.110 0.000 1.324 212 G CA -0.407 44.769 45.100 0.127 0.000 0.808 212 G HN 0.978 nan 8.290 nan 0.000 0.535 213 G N -2.570 106.306 108.800 0.128 0.000 2.539 213 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 213 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 213 G C 0.719 175.698 174.900 0.131 0.000 1.258 213 G CA 0.546 45.719 45.100 0.121 0.000 0.846 213 G HN 1.861 nan 8.290 nan 0.000 0.647 214 A N 0.740 123.636 122.820 0.127 0.000 1.855 214 A HA 0.283 4.603 4.320 0.000 0.000 0.215 214 A C 1.553 179.200 177.584 0.105 0.000 1.191 214 A CA 2.312 54.426 52.037 0.129 0.000 0.613 214 A CB -0.399 18.674 19.000 0.120 0.000 0.829 214 A HN 1.320 nan 8.150 nan 0.000 0.442 215 K N -0.995 119.452 120.400 0.078 0.000 2.177 215 K HA 0.560 4.880 4.320 0.000 0.000 0.238 215 K C 0.547 177.183 176.600 0.061 0.000 1.015 215 K CA -0.002 56.316 56.287 0.052 0.000 0.922 215 K CB 1.651 34.170 32.500 0.032 0.000 1.127 215 K HN 0.235 nan 8.250 nan 0.000 0.469 216 V N -1.340 118.599 119.914 0.041 0.000 3.307 216 V HA -0.115 4.005 4.120 0.000 0.000 0.244 216 V C 2.152 178.265 176.094 0.031 0.000 1.196 216 V CA 1.403 63.743 62.300 0.066 0.000 1.132 216 V CB -0.023 31.858 31.823 0.097 0.000 0.875 216 V HN 0.968 nan 8.190 nan 0.000 0.468 217 S N 2.277 117.977 115.700 0.001 0.000 2.374 217 S HA -0.276 4.194 4.470 0.000 0.000 0.227 217 S C 1.512 176.117 174.600 0.009 0.000 1.037 217 S CA 1.846 60.043 58.200 -0.004 0.000 1.024 217 S CB -1.035 62.158 63.200 -0.013 0.000 0.861 217 S HN 0.879 nan 8.310 nan 0.000 0.456 218 D N 0.536 120.946 120.400 0.017 0.000 2.344 218 D HA 0.150 4.790 4.640 0.000 0.000 0.242 218 D C 0.666 176.980 176.300 0.024 0.000 1.159 218 D CA 0.096 54.107 54.000 0.019 0.000 0.859 218 D CB -0.178 40.635 40.800 0.021 0.000 0.925 218 D HN 0.503 nan 8.370 nan 0.000 0.510 219 K N -0.274 120.144 120.400 0.030 0.000 2.637 219 K HA 0.249 4.569 4.320 0.000 0.000 0.184 219 K C 1.340 177.966 176.600 0.043 0.000 1.200 219 K CA -0.123 56.187 56.287 0.038 0.000 1.122 219 K CB 0.762 33.295 32.500 0.055 0.000 0.926 219 K HN -0.018 nan 8.250 nan 0.000 0.535 220 I N 0.891 121.479 120.570 0.031 0.000 2.315 220 I HA -0.257 3.913 4.170 0.000 0.000 0.248 220 I C 2.358 178.489 176.117 0.024 0.000 1.117 220 I CA 1.342 62.659 61.300 0.028 0.000 1.404 220 I CB 0.030 38.036 38.000 0.010 0.000 1.071 220 I HN 0.313 nan 8.210 nan 0.000 0.419 221 Q N 0.545 120.354 119.800 0.015 0.000 2.137 221 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 221 Q C 2.368 178.372 176.000 0.008 0.000 0.960 221 Q CA 0.927 56.735 55.803 0.008 0.000 0.847 221 Q CB 0.196 28.934 28.738 -0.001 0.000 0.915 221 Q HN 0.537 nan 8.270 nan 0.000 0.448 222 L N 0.569 121.800 121.223 0.013 0.000 1.976 222 L HA -0.200 4.140 4.340 0.000 0.000 0.209 222 L C 2.264 179.149 176.870 0.026 0.000 1.071 222 L CA 1.179 56.028 54.840 0.014 0.000 0.746 222 L CB -0.382 41.690 42.059 0.022 0.000 0.890 222 L HN 0.243 nan 8.230 nan 0.000 0.432 223 I N 0.092 120.687 120.570 0.042 0.000 2.118 223 I HA -0.395 3.775 4.170 0.000 0.000 0.241 223 I C 2.619 178.762 176.117 0.044 0.000 1.070 223 I CA 1.648 62.981 61.300 0.055 0.000 1.327 223 I CB -0.510 37.544 38.000 0.089 0.000 1.034 223 I HN 0.313 nan 8.210 nan 0.000 0.405 224 K N 0.413 120.836 120.400 0.037 0.000 2.074 224 K HA -0.261 4.059 4.320 0.000 0.000 0.209 224 K C 1.966 178.575 176.600 0.015 0.000 1.048 224 K CA 2.014 58.318 56.287 0.027 0.000 0.926 224 K CB -0.307 32.205 32.500 0.019 0.000 0.713 224 K HN 0.244 nan 8.250 nan 0.000 0.444 225 N N 1.252 119.957 118.700 0.008 0.000 2.039 225 N HA -0.129 4.611 4.740 0.000 0.000 0.193 225 N C 1.706 177.215 175.510 -0.003 0.000 1.044 225 N CA 1.341 54.388 53.050 -0.004 0.000 0.847 225 N CB -0.345 38.131 38.487 -0.018 0.000 1.030 225 N HN 0.055 nan 8.380 nan 0.000 0.422 226 L N 0.453 121.680 121.223 0.007 0.000 2.051 226 L HA -0.215 4.125 4.340 0.000 0.000 0.214 226 L C 2.444 179.319 176.870 0.009 0.000 1.076 226 L CA 0.912 55.759 54.840 0.013 0.000 0.758 226 L CB -0.685 41.391 42.059 0.030 0.000 0.890 226 L HN 0.279 nan 8.230 nan 0.000 0.433 227 L N 0.453 121.684 121.223 0.015 0.000 2.034 227 L HA -0.262 4.078 4.340 0.000 0.000 0.217 227 L C 1.430 178.296 176.870 -0.006 0.000 1.077 227 L CA 1.869 56.716 54.840 0.011 0.000 0.769 227 L CB -0.701 41.370 42.059 0.020 0.000 0.890 227 L HN 0.545 nan 8.230 nan 0.000 0.435 228 D N -1.876 118.515 120.400 -0.014 0.000 2.519 228 D HA -0.015 4.625 4.640 0.000 0.000 0.238 228 D C 1.120 177.383 176.300 -0.061 0.000 1.192 228 D CA 0.107 54.087 54.000 -0.034 0.000 0.835 228 D CB 0.284 41.072 40.800 -0.020 0.000 0.975 228 D HN 0.219 nan 8.370 nan 0.000 0.490 229 K N -0.522 119.850 120.400 -0.047 0.000 2.711 229 K HA 0.123 4.443 4.320 0.000 0.000 0.197 229 K C -0.125 176.471 176.600 -0.006 0.000 1.535 229 K CA -0.022 56.233 56.287 -0.053 0.000 1.170 229 K CB 1.019 33.481 32.500 -0.063 0.000 1.596 229 K HN 0.007 nan 8.250 nan 0.000 0.584 230 V N 2.355 122.273 119.914 0.006 0.000 3.003 230 V HA 0.013 4.133 4.120 0.000 0.000 0.305 230 V C 0.289 176.399 176.094 0.027 0.000 1.078 230 V CA 0.566 62.882 62.300 0.027 0.000 1.083 230 V CB 1.452 33.294 31.823 0.032 0.000 1.039 230 V HN 0.263 nan 8.190 nan 0.000 0.481 231 D N 0.468 120.893 120.400 0.043 0.000 2.324 231 D HA 0.155 4.796 4.640 0.000 0.000 0.212 231 D C 0.764 177.104 176.300 0.068 0.000 0.984 231 D CA 0.414 54.443 54.000 0.048 0.000 0.885 231 D CB 0.321 41.155 40.800 0.056 0.000 0.996 231 D HN 0.648 nan 8.370 nan 0.000 0.505 235 I N 4.796 125.325 120.570 -0.069 0.000 2.382 235 I HA 0.640 4.810 4.170 0.000 0.000 0.285 235 I C 0.367 176.421 176.117 -0.105 0.000 1.007 235 I CA -0.074 61.132 61.300 -0.157 0.000 1.142 235 I CB 1.653 39.405 38.000 -0.413 0.000 1.289 235 I HN 0.682 nan 8.210 nan 0.000 0.453 236 G N 3.209 111.987 108.800 -0.037 0.000 2.949 236 G HA2 0.830 4.790 3.960 0.000 0.000 0.285 236 G HA3 0.830 4.790 3.960 0.000 0.000 0.285 236 G C -0.444 174.499 174.900 0.071 0.000 1.395 236 G CA -0.414 44.701 45.100 0.026 0.000 0.901 236 G HN 0.925 nan 8.290 nan 0.000 0.519 237 G N -1.889 106.987 108.800 0.126 0.000 2.631 237 G HA2 0.437 4.397 3.960 0.000 0.000 0.504 237 G HA3 0.437 4.397 3.960 0.000 0.000 0.504 237 G C 0.620 175.651 174.900 0.218 0.000 1.306 237 G CA 0.042 45.248 45.100 0.176 0.000 0.897 237 G HN 1.913 nan 8.290 nan 0.000 0.520 241 Y N 1.646 122.007 120.300 0.101 0.000 2.163 241 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 241 Y C 3.129 179.105 175.900 0.127 0.000 1.136 241 Y CA 2.395 60.525 58.100 0.050 0.000 1.147 241 Y CB -0.582 37.880 38.460 0.005 0.000 0.987 241 Y HN 0.489 nan 8.280 nan 0.000 0.509 242 T N -1.979 112.701 114.554 0.210 0.000 2.962 242 T HA -0.194 4.156 4.350 0.000 0.000 0.270 242 T C 1.687 176.449 174.700 0.104 0.000 1.088 242 T CA 1.072 63.177 62.100 0.008 0.000 1.127 242 T CB -0.747 67.834 68.868 -0.477 0.000 0.883 242 T HN 0.254 nan 8.240 nan 0.000 0.493 243 F N 0.970 120.922 119.950 0.003 0.000 2.187 243 F HA 0.262 4.789 4.527 0.000 0.000 0.295 243 F C 2.564 178.391 175.800 0.046 0.000 1.091 243 F CA 0.689 58.699 58.000 0.016 0.000 1.308 243 F CB -0.072 38.932 39.000 0.007 0.000 1.030 243 F HN 0.049 nan 8.300 nan 0.000 0.487 244 K N 0.810 121.367 120.400 0.261 0.000 2.002 244 K HA -0.198 4.122 4.320 0.000 0.000 0.209 244 K C 1.954 178.647 176.600 0.155 0.000 1.048 244 K CA 1.374 57.764 56.287 0.170 0.000 0.930 244 K CB -0.442 32.113 32.500 0.091 0.000 0.714 244 K HN -0.100 nan 8.250 nan 0.000 0.438 245 K N 0.430 120.942 120.400 0.186 0.000 2.001 245 K HA -0.107 4.213 4.320 0.000 0.000 0.214 245 K C 1.863 178.561 176.600 0.162 0.000 1.050 245 K CA 1.938 58.340 56.287 0.192 0.000 0.934 245 K CB -0.884 31.830 32.500 0.357 0.000 0.718 245 K HN -0.020 nan 8.250 nan 0.000 0.443 246 V N 0.638 120.658 119.914 0.177 0.000 2.255 246 V HA -0.245 3.875 4.120 0.000 0.000 0.247 246 V C 2.302 178.437 176.094 0.068 0.000 1.051 246 V CA 1.700 64.060 62.300 0.100 0.000 1.018 246 V CB -0.500 31.329 31.823 0.012 0.000 0.641 246 V HN 0.206 nan 8.190 nan 0.000 0.445 247 L N 0.689 121.963 121.223 0.084 0.000 1.925 247 L HA -0.079 4.261 4.340 0.000 0.000 0.214 247 L C 1.884 178.797 176.870 0.071 0.000 1.091 247 L CA 2.121 57.009 54.840 0.080 0.000 0.768 247 L CB -1.626 40.504 42.059 0.118 0.000 0.887 247 L HN 0.429 nan 8.230 nan 0.000 0.433 248 N N -0.352 118.398 118.700 0.083 0.000 2.515 248 N HA -0.008 4.732 4.740 0.000 0.000 0.191 248 N C 0.202 175.749 175.510 0.062 0.000 1.182 248 N CA 0.195 53.286 53.050 0.068 0.000 0.879 248 N CB -0.305 38.227 38.487 0.077 0.000 0.984 248 N HN 0.395 nan 8.380 nan 0.000 0.453 252 I N 0.639 121.208 120.570 -0.002 0.000 4.240 252 I HA 0.507 4.677 4.170 0.000 0.000 0.331 252 I C 0.920 177.012 176.117 -0.042 0.000 1.381 252 I CA 0.157 61.453 61.300 -0.007 0.000 1.136 252 I CB 0.347 38.388 38.000 0.068 0.000 1.137 252 I HN 0.782 nan 8.210 nan 0.000 0.411 253 G N 2.448 111.232 108.800 -0.027 0.000 2.591 253 G HA2 -0.355 3.605 3.960 0.000 0.000 0.278 253 G HA3 -0.355 3.605 3.960 0.000 0.000 0.278 253 G C 0.597 175.469 174.900 -0.048 0.000 1.293 253 G CA 0.653 45.742 45.100 -0.017 0.000 0.930 253 G HN 0.370 nan 8.290 nan 0.000 0.562 254 T N 0.758 115.285 114.554 -0.044 0.000 3.026 254 T HA 0.097 4.447 4.350 0.000 0.000 0.271 254 T C 1.618 176.243 174.700 -0.125 0.000 1.149 254 T CA 1.372 63.430 62.100 -0.070 0.000 1.088 254 T CB -0.365 68.455 68.868 -0.079 0.000 0.857 254 T HN 0.812 nan 8.240 nan 0.000 0.551 255 S N 0.796 116.374 115.700 -0.205 0.000 2.560 255 S HA 0.167 4.637 4.470 0.000 0.000 0.276 255 S C 0.538 175.042 174.600 -0.160 0.000 1.350 255 S CA -0.443 57.539 58.200 -0.363 0.000 1.024 255 S CB 0.136 62.931 63.200 -0.675 0.000 0.864 255 S HN 0.346 nan 8.310 nan 0.000 0.536 256 L N 2.282 123.412 121.223 -0.154 0.000 2.455 256 L HA 0.295 4.635 4.340 0.000 0.000 0.272 256 L C -0.343 176.619 176.870 0.153 0.000 1.174 256 L CA 0.197 55.056 54.840 0.032 0.000 0.869 256 L CB -0.030 42.061 42.059 0.053 0.000 1.130 256 L HN 0.509 nan 8.230 nan 0.000 0.474 257 F N 2.587 122.550 119.950 0.023 0.000 2.518 257 F HA 0.275 4.802 4.527 0.000 0.000 0.323 257 F C -0.251 175.574 175.800 0.042 0.000 1.129 257 F CA -0.987 57.039 58.000 0.043 0.000 0.920 257 F CB 1.394 40.407 39.000 0.022 0.000 1.160 257 F HN 0.347 nan 8.300 nan 0.000 0.440 258 D N 5.104 125.186 120.400 -0.530 0.000 2.365 258 D HA 0.138 4.778 4.640 0.000 0.000 0.237 258 D C 0.888 176.968 176.300 -0.366 0.000 1.190 258 D CA 0.118 53.935 54.000 -0.305 0.000 0.867 258 D CB 0.872 41.535 40.800 -0.230 0.000 1.050 258 D HN 0.506 nan 8.370 nan 0.000 0.491 259 E N 2.851 123.032 120.200 -0.032 0.000 2.017 259 E HA -0.184 4.166 4.350 0.000 0.000 0.193 259 E C 1.870 178.473 176.600 0.006 0.000 0.997 259 E CA 1.219 57.684 56.400 0.108 0.000 0.804 259 E CB -0.575 29.210 29.700 0.141 0.000 0.757 259 E HN 0.588 nan 8.360 nan 0.000 0.448 260 A N 1.313 124.125 122.820 -0.013 0.000 1.873 260 A HA -0.156 4.165 4.320 0.000 0.000 0.218 260 A C 2.521 180.068 177.584 -0.062 0.000 1.193 260 A CA 2.407 54.430 52.037 -0.024 0.000 0.629 260 A CB -1.288 17.703 19.000 -0.016 0.000 0.826 260 A HN 0.362 nan 8.150 nan 0.000 0.447 261 G N -0.433 108.304 108.800 -0.104 0.000 2.471 261 G HA2 -0.084 3.877 3.960 0.000 0.000 0.219 261 G HA3 -0.084 3.877 3.960 0.000 0.000 0.219 261 G C 1.791 176.572 174.900 -0.199 0.000 1.125 261 G CA 1.483 46.502 45.100 -0.134 0.000 0.775 261 G HN 0.844 nan 8.290 nan 0.000 0.548 262 S N 1.261 116.823 115.700 -0.232 0.000 2.419 262 S HA -0.087 4.383 4.470 0.000 0.000 0.235 262 S C 1.862 176.397 174.600 -0.109 0.000 1.019 262 S CA 1.076 59.153 58.200 -0.205 0.000 0.982 262 S CB -0.103 63.047 63.200 -0.082 0.000 0.789 262 S HN 0.280 nan 8.310 nan 0.000 0.490 263 K N 0.762 121.118 120.400 -0.073 0.000 2.525 263 K HA 0.253 4.573 4.320 0.000 0.000 0.192 263 K C 0.863 177.421 176.600 -0.069 0.000 1.029 263 K CA 0.195 56.454 56.287 -0.047 0.000 1.029 263 K CB -0.166 32.320 32.500 -0.022 0.000 0.814 263 K HN 0.460 nan 8.250 nan 0.000 0.503 264 I N -0.656 119.845 120.570 -0.114 0.000 4.456 264 I HA -0.042 4.128 4.170 0.000 0.000 0.329 264 I C 1.847 177.865 176.117 -0.165 0.000 1.313 264 I CA 0.214 61.449 61.300 -0.109 0.000 1.205 264 I CB -0.524 37.425 38.000 -0.086 0.000 1.179 264 I HN -0.274 nan 8.210 nan 0.000 0.419 265 V N 2.246 121.980 119.914 -0.299 0.000 2.313 265 V HA -0.294 3.826 4.120 0.000 0.000 0.253 265 V C 2.714 178.671 176.094 -0.229 0.000 1.070 265 V CA 2.506 64.506 62.300 -0.499 0.000 1.057 265 V CB -1.584 29.837 31.823 -0.669 0.000 0.653 265 V HN 0.518 nan 8.190 nan 0.000 0.450 266 G N -0.189 108.527 108.800 -0.139 0.000 2.514 266 G HA2 -0.285 3.676 3.960 0.000 0.000 0.217 266 G HA3 -0.285 3.676 3.960 0.000 0.000 0.217 266 G C 1.394 176.274 174.900 -0.033 0.000 1.198 266 G CA 1.125 46.187 45.100 -0.063 0.000 0.780 266 G HN 0.623 nan 8.290 nan 0.000 0.565 267 E N 0.087 120.267 120.200 -0.034 0.000 2.085 267 E HA -0.071 4.279 4.350 0.000 0.000 0.194 267 E C 1.289 177.893 176.600 0.006 0.000 0.994 267 E CA 0.283 56.677 56.400 -0.011 0.000 0.801 267 E CB -0.153 29.540 29.700 -0.012 0.000 0.743 267 E HN 0.283 nan 8.360 nan 0.000 0.453 271 K N 0.842 121.253 120.400 0.019 0.000 2.097 271 K HA 0.008 4.328 4.320 0.000 0.000 0.206 271 K C 1.838 178.446 176.600 0.014 0.000 1.049 271 K CA 1.295 57.591 56.287 0.015 0.000 0.933 271 K CB -0.084 32.427 32.500 0.019 0.000 0.717 271 K HN 0.159 nan 8.250 nan 0.000 0.442 272 A N 1.579 124.411 122.820 0.021 0.000 1.877 272 A HA -0.223 4.097 4.320 0.000 0.000 0.216 272 A C 2.068 179.653 177.584 0.002 0.000 1.186 272 A CA 1.963 54.008 52.037 0.015 0.000 0.620 272 A CB -0.462 18.552 19.000 0.024 0.000 0.822 272 A HN 0.336 nan 8.150 nan 0.000 0.443 273 K N -0.344 120.058 120.400 0.003 0.000 2.032 273 K HA -0.107 4.213 4.320 0.000 0.000 0.209 273 K C 2.157 178.755 176.600 -0.003 0.000 1.048 273 K CA 1.492 57.777 56.287 -0.004 0.000 0.927 273 K CB -0.404 32.096 32.500 -0.000 0.000 0.712 273 K HN 0.382 nan 8.250 nan 0.000 0.441 274 A N 1.433 124.253 122.820 0.000 0.000 1.841 274 A HA -0.186 4.134 4.320 0.000 0.000 0.216 274 A C 1.831 179.411 177.584 -0.005 0.000 1.199 274 A CA 1.855 53.892 52.037 -0.000 0.000 0.621 274 A CB -0.554 18.447 19.000 0.003 0.000 0.835 274 A HN 0.200 nan 8.150 nan 0.000 0.445 275 K N -0.207 120.188 120.400 -0.008 0.000 2.442 275 K HA -0.109 4.211 4.320 0.000 0.000 0.199 275 K C 0.122 176.709 176.600 -0.021 0.000 1.044 275 K CA 0.575 56.850 56.287 -0.020 0.000 0.941 275 K CB -0.652 31.837 32.500 -0.020 0.000 0.759 275 K HN 0.581 nan 8.250 nan 0.000 0.472 276 N N 0.314 119.006 118.700 -0.013 0.000 2.522 276 N HA -0.172 4.568 4.740 0.000 0.000 0.281 276 N C -1.699 173.806 175.510 -0.009 0.000 1.267 276 N CA 0.412 53.456 53.050 -0.011 0.000 0.675 276 N CB -0.732 37.749 38.487 -0.008 0.000 0.890 276 N HN -0.139 nan 8.380 nan 0.000 0.542 277 V N 3.797 123.705 119.914 -0.010 0.000 2.668 277 V HA 0.246 4.366 4.120 0.000 0.000 0.304 277 V C -0.002 176.075 176.094 -0.027 0.000 1.071 277 V CA -0.818 61.481 62.300 -0.000 0.000 0.894 277 V CB 2.060 33.887 31.823 0.007 0.000 1.008 277 V HN 0.349 nan 8.190 nan 0.000 0.425 278 Q N 4.519 124.305 119.800 -0.022 0.000 2.286 278 Q HA 0.427 4.768 4.340 0.000 0.000 0.267 278 Q C -0.777 175.078 176.000 -0.241 0.000 1.028 278 Q CA -0.088 55.616 55.803 -0.165 0.000 0.901 278 Q CB 1.102 29.774 28.738 -0.109 0.000 1.183 278 Q HN 0.457 nan 8.270 nan 0.000 0.392 279 I N 3.389 123.744 120.570 -0.358 0.000 2.336 279 I HA 0.259 4.429 4.170 0.000 0.000 0.292 279 I C -0.489 175.369 176.117 -0.431 0.000 0.991 279 I CA -0.540 60.613 61.300 -0.245 0.000 1.227 279 I CB 0.447 38.371 38.000 -0.127 0.000 1.366 279 I HN 0.533 nan 8.210 nan 0.000 0.466 280 F N 6.671 126.589 119.950 -0.054 0.000 2.311 280 F HA 0.455 4.982 4.527 0.000 0.000 0.371 280 F C 0.273 176.039 175.800 -0.056 0.000 1.083 280 F CA -0.362 57.613 58.000 -0.042 0.000 1.113 280 F CB 0.704 39.690 39.000 -0.023 0.000 1.349 280 F HN 0.181 nan 8.300 nan 0.000 0.470 281 L N 4.672 125.925 121.223 0.051 0.000 2.375 281 L HA 0.540 4.880 4.340 0.000 0.000 0.268 281 L C -1.862 175.032 176.870 0.041 0.000 1.058 281 L CA -2.091 52.755 54.840 0.010 0.000 0.803 281 L CB 1.083 43.123 42.059 -0.031 0.000 1.212 281 L HN 0.282 nan 8.230 nan 0.000 0.451 282 P HA 0.025 nan 4.420 nan 0.000 0.271 282 P C 0.076 177.246 177.300 -0.216 0.000 1.218 282 P CA -0.164 62.857 63.100 -0.133 0.000 0.780 282 P CB 1.253 32.836 31.700 -0.196 0.000 0.901 283 V N -0.165 119.547 119.914 -0.336 0.000 3.661 283 V HA 0.117 4.237 4.120 0.000 0.000 0.271 283 V C 0.328 176.190 176.094 -0.386 0.000 1.315 283 V CA 0.622 62.779 62.300 -0.238 0.000 1.072 283 V CB -0.656 31.098 31.823 -0.115 0.000 0.830 283 V HN 0.648 nan 8.190 nan 0.000 0.443 284 D N -0.483 119.439 120.400 -0.796 0.000 2.609 284 D HA 0.558 5.198 4.640 0.000 0.000 0.239 284 D C -1.262 174.422 176.300 -1.028 0.000 1.229 284 D CA -0.547 53.081 54.000 -0.621 0.000 0.808 284 D CB 1.678 42.393 40.800 -0.142 0.000 1.448 284 D HN -0.033 nan 8.370 nan 0.000 0.433 285 F N -0.896 119.096 119.950 0.070 0.000 2.601 285 F HA 0.446 4.973 4.527 0.000 0.000 0.309 285 F C 0.278 175.990 175.800 -0.146 0.000 1.089 285 F CA -1.118 56.900 58.000 0.030 0.000 0.940 285 F CB 2.153 41.229 39.000 0.127 0.000 1.273 285 F HN 0.209 nan 8.300 nan 0.000 0.450 286 K N 4.285 124.593 120.400 -0.154 0.000 2.285 286 K HA 0.594 4.914 4.320 0.000 0.000 0.286 286 K C -0.728 175.824 176.600 -0.081 0.000 1.072 286 K CA -0.266 55.652 56.287 -0.614 0.000 0.913 286 K CB 0.364 32.491 32.500 -0.621 0.000 1.067 286 K HN 0.762 nan 8.250 nan 0.000 0.479 287 I N 0.476 121.060 120.570 0.024 0.000 2.707 287 I HA 0.789 4.960 4.170 0.000 0.000 0.309 287 I C -0.738 175.517 176.117 0.230 0.000 1.001 287 I CA -0.953 60.451 61.300 0.173 0.000 1.129 287 I CB 2.122 40.316 38.000 0.323 0.000 1.308 287 I HN 0.585 nan 8.210 nan 0.000 0.466 288 A N 2.750 125.538 122.820 -0.053 0.000 2.556 288 A HA 0.542 4.862 4.320 0.000 0.000 0.294 288 A C -0.685 176.342 177.584 -0.928 0.000 1.091 288 A CA -0.451 51.348 52.037 -0.397 0.000 0.704 288 A CB 1.494 20.372 19.000 -0.202 0.000 1.300 288 A HN 0.859 nan 8.150 nan 0.000 0.406 289 D N -0.146 119.456 120.400 -1.330 0.000 2.336 289 D HA 0.237 4.877 4.640 0.000 0.000 0.228 289 D C -0.054 175.917 176.300 -0.548 0.000 1.120 289 D CA 0.137 53.375 54.000 -1.270 0.000 0.839 289 D CB -0.100 39.931 40.800 -1.281 0.000 0.932 289 D HN 0.360 nan 8.370 nan 0.000 0.509 290 N N -0.684 117.779 118.700 -0.395 0.000 2.928 290 N HA 0.151 4.891 4.740 0.000 0.000 0.247 290 N C -2.063 173.382 175.510 -0.109 0.000 1.141 290 N CA -0.556 52.380 53.050 -0.189 0.000 0.977 290 N CB 0.652 39.066 38.487 -0.121 0.000 1.663 290 N HN 0.005 nan 8.380 nan 0.000 0.509 291 F N 2.174 122.024 119.950 -0.166 0.000 2.678 291 F HA 0.205 4.732 4.527 0.000 0.000 0.358 291 F C -0.102 175.641 175.800 -0.095 0.000 1.256 291 F CA 0.047 57.949 58.000 -0.163 0.000 1.278 291 F CB -0.125 38.790 39.000 -0.142 0.000 1.681 291 F HN 0.409 nan 8.300 nan 0.000 0.661 292 D N 1.187 121.713 120.400 0.209 0.000 2.596 292 D HA 0.108 4.748 4.640 0.000 0.000 0.234 292 D C 0.174 176.643 176.300 0.282 0.000 1.181 292 D CA -0.602 53.513 54.000 0.192 0.000 0.856 292 D CB 1.397 42.255 40.800 0.097 0.000 1.498 292 D HN 0.143 nan 8.370 nan 0.000 0.446 293 N N 0.959 119.803 118.700 0.241 0.000 2.515 293 N HA -0.011 4.729 4.740 0.000 0.000 0.185 293 N C 0.502 176.089 175.510 0.129 0.000 1.109 293 N CA 0.879 54.078 53.050 0.248 0.000 0.903 293 N CB 0.097 38.668 38.487 0.139 0.000 0.969 293 N HN 0.262 nan 8.380 nan 0.000 0.450 294 N N -0.227 118.538 118.700 0.109 0.000 2.454 294 N HA 0.293 5.033 4.740 0.000 0.000 0.177 294 N C -0.134 175.408 175.510 0.054 0.000 1.049 294 N CA 0.361 53.444 53.050 0.056 0.000 0.887 294 N CB 0.069 38.578 38.487 0.038 0.000 1.095 294 N HN 0.206 nan 8.380 nan 0.000 0.446 295 A N 0.937 123.797 122.820 0.067 0.000 2.653 295 A HA -0.143 4.177 4.320 0.000 0.000 0.227 295 A C 0.056 177.637 177.584 -0.004 0.000 1.066 295 A CA 0.357 52.392 52.037 -0.002 0.000 0.771 295 A CB -0.188 18.785 19.000 -0.045 0.000 0.980 295 A HN 0.377 nan 8.150 nan 0.000 0.507 296 N N 1.228 119.876 118.700 -0.086 0.000 2.431 296 N HA 0.154 4.894 4.740 0.000 0.000 0.265 296 N C 0.565 176.072 175.510 -0.005 0.000 1.184 296 N CA 0.846 53.896 53.050 0.001 0.000 0.943 296 N CB 0.638 39.164 38.487 0.066 0.000 1.080 296 N HN 0.879 nan 8.380 nan 0.000 0.477 297 T N 0.003 114.666 114.554 0.181 0.000 2.897 297 T HA 0.553 4.903 4.350 0.000 0.000 0.278 297 T C -0.050 174.930 174.700 0.467 0.000 0.981 297 T CA -0.483 61.791 62.100 0.290 0.000 0.973 297 T CB 2.422 71.408 68.868 0.197 0.000 1.092 297 T HN 0.551 nan 8.240 nan 0.000 0.543 298 K N -0.329 120.325 120.400 0.422 0.000 2.931 298 K HA 0.425 4.745 4.320 0.000 0.000 0.292 298 K C -2.154 174.613 176.600 0.278 0.000 1.077 298 K CA -0.808 55.725 56.287 0.411 0.000 0.829 298 K CB 1.130 33.813 32.500 0.306 0.000 1.488 298 K HN 0.542 nan 8.250 nan 0.000 0.358 299 F N 0.928 120.958 119.950 0.134 0.000 2.532 299 F HA 0.650 5.177 4.527 0.000 0.000 0.321 299 F C -0.387 175.475 175.800 0.104 0.000 1.089 299 F CA -0.585 57.492 58.000 0.129 0.000 0.926 299 F CB 2.227 41.276 39.000 0.082 0.000 1.168 299 F HN 0.110 nan 8.300 nan 0.000 0.459 300 V N 0.597 120.666 119.914 0.259 0.000 3.049 300 V HA 0.589 4.709 4.120 0.000 0.000 0.309 300 V C -0.600 175.645 176.094 0.252 0.000 1.148 300 V CA -1.054 61.375 62.300 0.215 0.000 0.990 300 V CB 2.560 34.495 31.823 0.187 0.000 1.039 300 V HN 0.811 nan 8.190 nan 0.000 0.430 301 T N -1.850 112.819 114.554 0.191 0.000 2.867 301 T HA 0.337 4.687 4.350 0.000 0.000 0.282 301 T C 0.851 175.702 174.700 0.251 0.000 1.000 301 T CA -0.083 62.116 62.100 0.165 0.000 1.042 301 T CB 1.402 70.321 68.868 0.085 0.000 0.973 301 T HN 0.798 nan 8.240 nan 0.000 0.465 302 D N 2.484 123.093 120.400 0.349 0.000 2.192 302 D HA -0.306 4.334 4.640 0.000 0.000 0.189 302 D C 1.423 177.831 176.300 0.181 0.000 1.007 302 D CA 1.985 56.202 54.000 0.362 0.000 0.859 302 D CB -0.559 40.433 40.800 0.319 0.000 0.936 302 D HN 0.857 nan 8.370 nan 0.000 0.447 303 E N 0.652 120.927 120.200 0.126 0.000 2.065 303 E HA -0.241 4.109 4.350 0.000 0.000 0.201 303 E C 2.214 178.857 176.600 0.073 0.000 1.016 303 E CA 1.618 58.067 56.400 0.081 0.000 0.818 303 E CB -0.256 29.479 29.700 0.059 0.000 0.749 303 E HN 0.564 nan 8.360 nan 0.000 0.453 304 E N 0.166 120.415 120.200 0.081 0.000 2.110 304 E HA -0.028 4.322 4.350 0.000 0.000 0.193 304 E C 0.996 177.630 176.600 0.056 0.000 0.988 304 E CA 0.489 56.925 56.400 0.060 0.000 0.804 304 E CB -0.160 29.576 29.700 0.061 0.000 0.745 304 E HN 0.285 nan 8.360 nan 0.000 0.458 305 G N 0.979 109.832 108.800 0.088 0.000 2.733 305 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 305 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 305 G C -0.480 174.444 174.900 0.040 0.000 1.373 305 G CA -0.568 44.567 45.100 0.058 0.000 0.838 305 G HN 0.136 nan 8.290 nan 0.000 0.588 306 I N 2.308 122.888 120.570 0.018 0.000 2.371 306 I HA 0.245 4.415 4.170 0.000 0.000 0.290 306 I C -1.731 174.390 176.117 0.007 0.000 1.028 306 I CA -1.834 59.479 61.300 0.020 0.000 1.345 306 I CB 1.631 39.633 38.000 0.004 0.000 1.407 306 I HN 0.207 nan 8.210 nan 0.000 0.501 307 P HA 0.060 nan 4.420 nan 0.000 0.269 307 P C -0.012 177.316 177.300 0.046 0.000 1.209 307 P CA -0.084 62.981 63.100 -0.059 0.000 0.776 307 P CB 0.628 32.171 31.700 -0.262 0.000 0.876 308 D N 1.851 122.272 120.400 0.035 0.000 2.799 308 D HA -0.255 4.386 4.640 0.000 0.000 0.309 308 D C 0.812 177.192 176.300 0.132 0.000 1.223 308 D CA 1.837 55.876 54.000 0.066 0.000 1.133 308 D CB -0.897 39.933 40.800 0.050 0.000 1.548 308 D HN 0.443 nan 8.370 nan 0.000 0.547 309 N N -0.217 118.608 118.700 0.209 0.000 2.535 309 N HA 0.067 4.807 4.740 0.000 0.000 0.203 309 N C -0.486 175.145 175.510 0.202 0.000 1.301 309 N CA 0.179 53.343 53.050 0.191 0.000 0.859 309 N CB -0.067 38.514 38.487 0.157 0.000 1.055 309 N HN 0.264 nan 8.380 nan 0.000 0.457 313 L N -0.614 120.542 121.223 -0.112 0.000 3.467 313 L HA 0.436 4.776 4.340 0.000 0.000 0.315 313 L C -0.070 176.863 176.870 0.106 0.000 1.184 313 L CA 0.069 54.767 54.840 -0.236 0.000 1.124 313 L CB 1.375 42.871 42.059 -0.937 0.000 1.585 313 L HN 0.557 nan 8.230 nan 0.000 0.617 314 D N -0.369 120.174 120.400 0.238 0.000 2.623 314 D HA 0.560 5.200 4.640 0.000 0.000 0.241 314 D C -0.672 175.764 176.300 0.226 0.000 1.241 314 D CA -0.237 53.923 54.000 0.266 0.000 0.788 314 D CB 1.857 42.832 40.800 0.291 0.000 1.413 314 D HN 0.085 nan 8.370 nan 0.000 0.429 315 A N 0.856 123.780 122.820 0.172 0.000 2.483 315 A HA 0.541 4.861 4.320 0.000 0.000 0.238 315 A C 0.930 178.508 177.584 -0.010 0.000 1.070 315 A CA 0.605 52.656 52.037 0.025 0.000 0.770 315 A CB 0.039 19.028 19.000 -0.018 0.000 1.008 315 A HN 0.517 nan 8.150 nan 0.000 0.497 316 G N 1.125 109.849 108.800 -0.127 0.000 2.621 316 G HA2 0.423 4.384 3.960 0.000 0.000 0.271 316 G HA3 0.423 4.384 3.960 0.000 0.000 0.271 316 G C -1.728 173.188 174.900 0.027 0.000 1.236 316 G CA -0.768 44.372 45.100 0.067 0.000 0.958 316 G HN 0.447 nan 8.290 nan 0.000 0.512 317 P HA -0.075 nan 4.420 nan 0.000 0.215 317 P C 2.008 179.238 177.300 -0.118 0.000 1.157 317 P CA 1.046 64.124 63.100 -0.037 0.000 0.863 317 P CB 0.221 31.880 31.700 -0.068 0.000 0.787 318 K N -0.055 120.283 120.400 -0.104 0.000 2.063 318 K HA -0.077 4.243 4.320 0.000 0.000 0.208 318 K C 2.086 178.574 176.600 -0.186 0.000 1.048 318 K CA 1.683 57.896 56.287 -0.123 0.000 0.928 318 K CB -0.945 31.499 32.500 -0.094 0.000 0.713 318 K HN 0.077 nan 8.250 nan 0.000 0.442 319 S N 0.982 116.527 115.700 -0.259 0.000 2.371 319 S HA -0.011 4.460 4.470 0.000 0.000 0.224 319 S C 2.053 176.253 174.600 -0.666 0.000 1.029 319 S CA 0.923 58.911 58.200 -0.353 0.000 0.978 319 S CB -0.154 62.824 63.200 -0.370 0.000 0.833 319 S HN 0.259 nan 8.310 nan 0.000 0.466 320 I N 1.528 121.675 120.570 -0.704 0.000 2.567 320 I HA -0.150 4.020 4.170 0.000 0.000 0.257 320 I C 2.602 178.413 176.117 -0.510 0.000 1.184 320 I CA 1.123 61.870 61.300 -0.922 0.000 1.451 320 I CB -0.268 37.490 38.000 -0.404 0.000 1.089 320 I HN 0.260 nan 8.210 nan 0.000 0.441 321 E N 1.561 121.572 120.200 -0.315 0.000 2.158 321 E HA -0.153 4.197 4.350 0.000 0.000 0.191 321 E C 1.752 178.272 176.600 -0.133 0.000 0.982 321 E CA 1.213 57.512 56.400 -0.169 0.000 0.823 321 E CB -0.056 29.570 29.700 -0.124 0.000 0.766 321 E HN 0.375 nan 8.360 nan 0.000 0.468 322 N N -0.287 118.318 118.700 -0.159 0.000 2.354 322 N HA -0.111 4.630 4.740 0.000 0.000 0.179 322 N C 1.542 177.038 175.510 -0.023 0.000 1.021 322 N CA 0.776 53.784 53.050 -0.070 0.000 0.887 322 N CB -0.436 38.039 38.487 -0.020 0.000 0.974 322 N HN 0.396 nan 8.380 nan 0.000 0.437 323 Y N 1.758 121.959 120.300 -0.165 0.000 2.069 323 Y HA -0.316 4.235 4.550 0.000 0.000 0.278 323 Y C 2.605 178.378 175.900 -0.212 0.000 1.175 323 Y CA 1.028 58.999 58.100 -0.215 0.000 1.134 323 Y CB -0.143 38.207 38.460 -0.184 0.000 0.965 323 Y HN 0.055 nan 8.280 nan 0.000 0.498 324 K N 0.331 120.749 120.400 0.030 0.000 2.030 324 K HA -0.323 3.997 4.320 0.000 0.000 0.222 324 K C 1.825 178.383 176.600 -0.069 0.000 1.056 324 K CA 2.263 58.532 56.287 -0.031 0.000 0.957 324 K CB -0.357 32.124 32.500 -0.032 0.000 0.727 324 K HN 0.286 nan 8.250 nan 0.000 0.452 325 D N -0.425 119.929 120.400 -0.078 0.000 2.097 325 D HA -0.125 4.515 4.640 0.000 0.000 0.197 325 D C 1.976 178.191 176.300 -0.141 0.000 0.984 325 D CA 1.317 55.265 54.000 -0.087 0.000 0.826 325 D CB 0.065 40.828 40.800 -0.063 0.000 0.973 325 D HN 0.058 nan 8.370 nan 0.000 0.460 326 V N 1.543 121.306 119.914 -0.252 0.000 2.287 326 V HA -0.249 3.871 4.120 0.000 0.000 0.248 326 V C 2.566 178.498 176.094 -0.269 0.000 1.053 326 V CA 1.271 63.331 62.300 -0.400 0.000 1.027 326 V CB -0.327 31.013 31.823 -0.805 0.000 0.646 326 V HN 0.235 nan 8.190 nan 0.000 0.447 327 I N -0.681 119.751 120.570 -0.230 0.000 2.235 327 I HA -0.151 4.019 4.170 0.000 0.000 0.241 327 I C 2.192 178.234 176.117 -0.124 0.000 1.085 327 I CA 1.297 62.483 61.300 -0.190 0.000 1.378 327 I CB -0.314 37.558 38.000 -0.213 0.000 1.076 327 I HN 0.218 nan 8.210 nan 0.000 0.415 328 L N 0.314 121.477 121.223 -0.100 0.000 2.450 328 L HA -0.146 4.194 4.340 0.000 0.000 0.224 328 L C 1.972 178.809 176.870 -0.054 0.000 1.149 328 L CA 1.063 55.863 54.840 -0.067 0.000 0.816 328 L CB -0.789 41.237 42.059 -0.054 0.000 0.932 328 L HN 0.291 nan 8.230 nan 0.000 0.449 329 T N -1.785 112.732 114.554 -0.061 0.000 3.022 329 T HA 0.080 4.430 4.350 0.000 0.000 0.250 329 T C 0.980 175.659 174.700 -0.035 0.000 1.060 329 T CA -0.011 62.064 62.100 -0.042 0.000 1.013 329 T CB 0.287 69.132 68.868 -0.039 0.000 0.982 329 T HN 0.138 nan 8.240 nan 0.000 0.508 330 S N 1.710 117.380 115.700 -0.049 0.000 2.601 330 S HA 0.279 4.749 4.470 0.000 0.000 0.271 330 S C 0.956 175.544 174.600 -0.020 0.000 1.305 330 S CA -0.616 57.563 58.200 -0.034 0.000 1.022 330 S CB 0.956 64.124 63.200 -0.053 0.000 0.940 330 S HN 0.060 nan 8.310 nan 0.000 0.525 331 K N 0.751 121.149 120.400 -0.004 0.000 2.358 331 K HA 0.189 4.509 4.320 0.000 0.000 0.197 331 K C 0.357 176.963 176.600 0.010 0.000 1.025 331 K CA 0.305 56.595 56.287 0.004 0.000 1.104 331 K CB 0.645 33.152 32.500 0.012 0.000 0.855 331 K HN 0.667 nan 8.250 nan 0.000 0.531 332 T N -0.243 114.317 114.554 0.010 0.000 3.579 332 T HA 0.336 4.686 4.350 0.000 0.000 0.360 332 T C -1.810 172.899 174.700 0.015 0.000 1.285 332 T CA -0.507 61.606 62.100 0.021 0.000 1.127 332 T CB 1.035 69.923 68.868 0.033 0.000 1.244 332 T HN -0.234 nan 8.240 nan 0.000 0.476 333 V N 6.319 126.243 119.914 0.017 0.000 2.540 333 V HA 0.648 4.768 4.120 0.000 0.000 0.302 333 V C -0.330 175.796 176.094 0.053 0.000 1.035 333 V CA -0.799 61.508 62.300 0.013 0.000 0.873 333 V CB 1.832 33.644 31.823 -0.019 0.000 0.992 333 V HN 0.847 nan 8.190 nan 0.000 0.428 334 I N 4.197 124.811 120.570 0.073 0.000 2.410 334 I HA 0.388 4.558 4.170 0.000 0.000 0.286 334 I C -1.292 174.936 176.117 0.184 0.000 1.009 334 I CA -0.249 61.124 61.300 0.122 0.000 1.111 334 I CB 1.550 39.625 38.000 0.126 0.000 1.262 334 I HN 0.641 nan 8.210 nan 0.000 0.443 335 W N 8.126 129.407 121.300 -0.032 0.000 2.532 335 W HA 0.494 5.154 4.660 0.000 0.000 0.321 335 W C -1.138 175.358 176.519 -0.038 0.000 1.037 335 W CA -1.218 56.094 57.345 -0.056 0.000 1.220 335 W CB 1.311 30.717 29.460 -0.090 0.000 1.361 335 W HN 0.364 nan 8.180 nan 0.000 0.468 336 N N 3.893 122.756 118.700 0.272 0.000 2.653 336 N HA 0.501 5.241 4.740 0.000 0.000 0.261 336 N C -1.007 174.516 175.510 0.021 0.000 1.216 336 N CA 0.350 53.394 53.050 -0.010 0.000 0.784 336 N CB 0.918 39.431 38.487 0.043 0.000 1.327 336 N HN 0.786 nan 8.380 nan 0.000 0.539 337 G N 3.127 111.830 108.800 -0.162 0.000 2.873 337 G HA2 0.001 3.961 3.960 0.000 0.000 0.507 337 G HA3 0.001 3.961 3.960 0.000 0.000 0.507 337 G C -3.420 171.564 174.900 0.139 0.000 1.440 337 G CA -0.968 44.132 45.100 -0.001 0.000 1.016 337 G HN 0.287 nan 8.290 nan 0.000 0.615 338 P HA 0.223 nan 4.420 nan 0.000 0.274 338 P C 0.027 177.456 177.300 0.214 0.000 1.237 338 P CA -0.103 63.049 63.100 0.088 0.000 0.793 338 P CB 1.104 32.703 31.700 -0.167 0.000 0.977 339 Q N 0.065 120.012 119.800 0.245 0.000 2.280 339 Q HA 0.314 4.654 4.340 0.000 0.000 0.202 339 Q C 0.930 177.080 176.000 0.251 0.000 0.903 339 Q CA 0.242 56.181 55.803 0.226 0.000 0.948 339 Q CB 0.409 29.279 28.738 0.220 0.000 1.058 339 Q HN 0.725 nan 8.270 nan 0.000 0.493 340 G N -0.979 107.987 108.800 0.277 0.000 2.451 340 G HA2 0.223 4.183 3.960 0.000 0.000 0.292 340 G HA3 0.223 4.183 3.960 0.000 0.000 0.292 340 G C -1.097 174.013 174.900 0.351 0.000 1.427 340 G CA -0.849 44.427 45.100 0.293 0.000 0.792 340 G HN -0.103 nan 8.290 nan 0.000 0.498 341 V N 2.122 122.218 119.914 0.304 0.000 2.070 341 V HA 0.136 4.256 4.120 0.000 0.000 0.239 341 V C 1.607 177.901 176.094 0.333 0.000 1.472 341 V CA 0.613 63.099 62.300 0.309 0.000 1.453 341 V CB -1.882 30.090 31.823 0.249 0.000 1.503 341 V HN 0.729 nan 8.190 nan 0.000 0.501 342 F N 0.155 120.213 119.950 0.179 0.000 2.373 342 F HA 0.021 4.548 4.527 0.000 0.000 0.300 342 F C 1.048 176.928 175.800 0.133 0.000 1.080 342 F CA 0.095 58.189 58.000 0.157 0.000 1.417 342 F CB -0.301 38.777 39.000 0.130 0.000 1.070 342 F HN 0.336 nan 8.300 nan 0.000 0.546 346 N N -0.218 118.359 118.700 -0.204 0.000 2.571 346 N HA 0.100 4.841 4.740 0.000 0.000 0.189 346 N C -0.101 174.984 175.510 -0.707 0.000 1.154 346 N CA 0.755 53.502 53.050 -0.505 0.000 0.907 346 N CB -0.210 37.831 38.487 -0.743 0.000 0.977 346 N HN 0.245 nan 8.380 nan 0.000 0.449 347 F N -1.287 118.719 119.950 0.092 0.000 2.790 347 F HA 0.514 5.041 4.527 0.000 0.000 0.371 347 F C 0.857 176.751 175.800 0.157 0.000 1.293 347 F CA -0.579 57.481 58.000 0.102 0.000 1.205 347 F CB 0.692 39.733 39.000 0.069 0.000 1.047 347 F HN -0.019 nan 8.300 nan 0.000 0.510 348 A N -0.465 122.512 122.820 0.262 0.000 2.498 348 A HA 0.146 4.466 4.320 0.000 0.000 0.238 348 A C 1.978 179.702 177.584 0.232 0.000 1.225 348 A CA -0.102 52.111 52.037 0.293 0.000 0.978 348 A CB 0.080 19.261 19.000 0.301 0.000 1.142 348 A HN 0.262 nan 8.150 nan 0.000 0.552 349 K N 0.571 121.080 120.400 0.182 0.000 2.063 349 K HA -0.130 4.190 4.320 0.000 0.000 0.208 349 K C 1.936 178.639 176.600 0.171 0.000 1.048 349 K CA 1.897 58.276 56.287 0.152 0.000 0.928 349 K CB -0.541 32.035 32.500 0.127 0.000 0.713 349 K HN 0.324 nan 8.250 nan 0.000 0.442 350 G N 0.391 109.311 108.800 0.199 0.000 2.545 350 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 350 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 350 G C 1.500 176.560 174.900 0.267 0.000 1.218 350 G CA 1.370 46.608 45.100 0.231 0.000 0.787 350 G HN 0.442 nan 8.290 nan 0.000 0.571 351 S N 0.786 116.638 115.700 0.253 0.000 2.383 351 S HA -0.093 4.377 4.470 0.000 0.000 0.229 351 S C 2.270 177.007 174.600 0.228 0.000 1.030 351 S CA 1.246 59.592 58.200 0.243 0.000 1.002 351 S CB -0.263 63.063 63.200 0.211 0.000 0.829 351 S HN 0.411 nan 8.310 nan 0.000 0.467 352 I N 1.333 122.021 120.570 0.195 0.000 2.163 352 I HA -0.145 4.026 4.170 0.000 0.000 0.240 352 I C 2.826 179.019 176.117 0.127 0.000 1.081 352 I CA 1.461 62.858 61.300 0.161 0.000 1.353 352 I CB -0.419 37.667 38.000 0.144 0.000 1.054 352 I HN 0.237 nan 8.210 nan 0.000 0.407 353 E N 0.682 120.957 120.200 0.126 0.000 2.153 353 E HA -0.243 4.107 4.350 0.000 0.000 0.194 353 E C 2.180 178.825 176.600 0.074 0.000 0.988 353 E CA 1.270 57.731 56.400 0.102 0.000 0.811 353 E CB -0.479 29.288 29.700 0.112 0.000 0.746 353 E HN 0.537 nan 8.360 nan 0.000 0.466 354 C N -0.431 118.891 119.300 0.036 0.000 2.462 354 C HA -0.067 4.393 4.460 0.000 0.000 0.278 354 C C 2.585 177.401 174.990 -0.291 0.000 1.253 354 C CA 0.948 59.800 59.018 -0.277 0.000 1.713 354 C CB -1.369 26.023 27.740 -0.580 0.000 2.049 354 C HN 0.604 nan 8.230 nan 0.000 0.477 355 L N 2.662 123.854 121.223 -0.052 0.000 2.021 355 L HA -0.173 4.167 4.340 0.000 0.000 0.215 355 L C 2.197 179.098 176.870 0.050 0.000 1.074 355 L CA 2.482 57.415 54.840 0.156 0.000 0.760 355 L CB -1.317 40.902 42.059 0.267 0.000 0.889 355 L HN 0.433 nan 8.230 nan 0.000 0.433 356 N N -0.167 118.554 118.700 0.034 0.000 2.069 356 N HA -0.214 4.526 4.740 0.000 0.000 0.191 356 N C 1.984 177.486 175.510 -0.014 0.000 1.031 356 N CA 1.966 55.027 53.050 0.019 0.000 0.852 356 N CB -0.611 37.892 38.487 0.025 0.000 1.018 356 N HN 0.396 nan 8.380 nan 0.000 0.423 357 L N 0.595 121.792 121.223 -0.043 0.000 2.127 357 L HA -0.148 4.192 4.340 0.000 0.000 0.211 357 L C 2.245 179.061 176.870 -0.091 0.000 1.089 357 L CA 0.725 55.523 54.840 -0.069 0.000 0.757 357 L CB -0.232 41.774 42.059 -0.089 0.000 0.899 357 L HN -0.008 nan 8.230 nan 0.000 0.434 358 V N -1.212 118.634 119.914 -0.113 0.000 2.323 358 V HA -0.203 3.917 4.120 0.000 0.000 0.244 358 V C 2.288 178.368 176.094 -0.024 0.000 1.041 358 V CA 1.334 63.582 62.300 -0.087 0.000 1.025 358 V CB 0.007 31.788 31.823 -0.070 0.000 0.656 358 V HN 0.199 nan 8.190 nan 0.000 0.451 359 V N 0.337 120.251 119.914 0.001 0.000 2.688 359 V HA -0.275 3.845 4.120 0.000 0.000 0.256 359 V C 2.334 178.425 176.094 -0.005 0.000 1.084 359 V CA 2.231 64.535 62.300 0.007 0.000 1.103 359 V CB -0.660 31.172 31.823 0.016 0.000 0.688 359 V HN 0.722 nan 8.190 nan 0.000 0.480 360 E N 0.630 120.821 120.200 -0.015 0.000 2.122 360 E HA -0.128 4.222 4.350 0.000 0.000 0.190 360 E C 1.998 178.586 176.600 -0.019 0.000 0.977 360 E CA 1.363 57.753 56.400 -0.016 0.000 0.820 360 E CB 0.136 29.823 29.700 -0.020 0.000 0.770 360 E HN 0.535 nan 8.360 nan 0.000 0.462 361 V N 0.128 120.024 119.914 -0.029 0.000 2.809 361 V HA -0.111 4.009 4.120 0.000 0.000 0.256 361 V C 2.145 178.231 176.094 -0.014 0.000 1.080 361 V CA 1.617 63.901 62.300 -0.027 0.000 1.102 361 V CB -0.821 30.977 31.823 -0.041 0.000 0.705 361 V HN 0.188 nan 8.190 nan 0.000 0.475 362 T N 0.081 114.630 114.554 -0.009 0.000 2.777 362 T HA -0.139 4.211 4.350 0.000 0.000 0.266 362 T C 1.948 176.651 174.700 0.004 0.000 1.040 362 T CA 1.613 63.715 62.100 0.002 0.000 1.141 362 T CB -0.263 68.607 68.868 0.003 0.000 0.868 362 T HN 0.319 nan 8.240 nan 0.000 0.444 363 K N 1.353 121.753 120.400 -0.001 0.000 2.147 363 K HA 0.057 4.377 4.320 0.000 0.000 0.205 363 K C 2.096 178.696 176.600 -0.000 0.000 1.049 363 K CA 1.006 57.293 56.287 0.000 0.000 0.936 363 K CB -0.101 32.397 32.500 -0.003 0.000 0.722 363 K HN 0.236 nan 8.250 nan 0.000 0.446 364 K N -1.102 119.296 120.400 -0.003 0.000 2.504 364 K HA 0.027 4.347 4.320 0.000 0.000 0.195 364 K C 0.490 177.091 176.600 0.000 0.000 1.036 364 K CA 0.810 57.095 56.287 -0.004 0.000 0.984 364 K CB 0.284 32.779 32.500 -0.009 0.000 0.788 364 K HN 0.375 nan 8.250 nan 0.000 0.488 365 G N 0.605 109.408 108.800 0.005 0.000 2.135 365 G HA2 -0.187 3.773 3.960 0.000 0.000 0.183 365 G HA3 -0.187 3.773 3.960 0.000 0.000 0.183 365 G C -0.105 174.804 174.900 0.014 0.000 1.004 365 G CA -0.063 45.044 45.100 0.011 0.000 0.677 365 G HN 0.395 nan 8.290 nan 0.000 0.512 366 A N 0.641 123.469 122.820 0.013 0.000 2.306 366 A HA 0.781 5.101 4.320 0.000 0.000 0.314 366 A C 0.554 178.157 177.584 0.033 0.000 1.164 366 A CA -0.663 51.384 52.037 0.016 0.000 0.822 366 A CB 0.574 19.575 19.000 0.002 0.000 1.130 366 A HN 0.667 nan 8.150 nan 0.000 0.496 367 I N 2.804 123.402 120.570 0.047 0.000 2.396 367 I HA 0.245 4.415 4.170 0.000 0.000 0.289 367 I C 0.689 176.845 176.117 0.065 0.000 1.056 367 I CA 0.293 61.645 61.300 0.086 0.000 1.365 367 I CB 0.091 38.148 38.000 0.096 0.000 1.407 367 I HN 0.725 nan 8.210 nan 0.000 0.509 368 T N 5.222 119.809 114.554 0.055 0.000 2.856 368 T HA 0.829 5.180 4.350 0.000 0.000 0.283 368 T C -0.454 174.253 174.700 0.011 0.000 1.008 368 T CA -0.725 61.395 62.100 0.034 0.000 0.997 368 T CB 2.234 71.118 68.868 0.028 0.000 0.992 368 T HN 0.387 nan 8.240 nan 0.000 0.454 369 I N 1.914 122.494 120.570 0.017 0.000 2.619 369 I HA 0.548 4.718 4.170 0.000 0.000 0.292 369 I C -0.967 175.144 176.117 -0.009 0.000 1.100 369 I CA -1.413 59.861 61.300 -0.044 0.000 1.043 369 I CB 2.555 40.495 38.000 -0.101 0.000 1.239 369 I HN 0.420 nan 8.210 nan 0.000 0.420 370 V N 4.016 123.869 119.914 -0.102 0.000 2.495 370 V HA 0.603 4.723 4.120 0.000 0.000 0.298 370 V C 0.609 176.631 176.094 -0.120 0.000 1.031 370 V CA -0.066 62.153 62.300 -0.134 0.000 0.871 370 V CB 1.609 33.292 31.823 -0.233 0.000 0.988 370 V HN 1.052 nan 8.190 nan 0.000 0.432 371 G N 2.771 111.525 108.800 -0.076 0.000 2.884 371 G HA2 0.297 4.257 3.960 0.000 0.000 0.198 371 G HA3 0.297 4.257 3.960 0.000 0.000 0.198 371 G C 0.767 175.644 174.900 -0.039 0.000 1.083 371 G CA 0.455 45.564 45.100 0.016 0.000 0.740 371 G HN 0.965 nan 8.290 nan 0.000 0.690 372 G N 0.264 109.009 108.800 -0.092 0.000 2.484 372 G HA2 0.375 4.335 3.960 0.000 0.000 0.235 372 G HA3 0.375 4.335 3.960 0.000 0.000 0.235 372 G C 1.230 176.066 174.900 -0.107 0.000 1.282 372 G CA 0.424 45.468 45.100 -0.093 0.000 0.857 372 G HN 0.444 nan 8.290 nan 0.000 0.571 373 G N 0.845 109.612 108.800 -0.054 0.000 2.404 373 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 373 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 373 G C 1.342 176.219 174.900 -0.038 0.000 1.174 373 G CA 1.248 46.326 45.100 -0.035 0.000 0.780 373 G HN 0.587 nan 8.290 nan 0.000 0.537 374 D N 0.055 120.447 120.400 -0.013 0.000 2.123 374 D HA -0.081 4.559 4.640 0.000 0.000 0.196 374 D C 2.849 179.071 176.300 -0.128 0.000 0.992 374 D CA 1.642 55.675 54.000 0.055 0.000 0.833 374 D CB -0.153 40.717 40.800 0.115 0.000 0.954 374 D HN 0.303 nan 8.370 nan 0.000 0.455 375 T N -0.246 114.121 114.554 -0.311 0.000 2.737 375 T HA -0.115 4.235 4.350 0.000 0.000 0.265 375 T C 2.028 176.438 174.700 -0.485 0.000 1.038 375 T CA 1.364 63.101 62.100 -0.604 0.000 1.144 375 T CB -0.539 67.870 68.868 -0.764 0.000 0.866 375 T HN 0.182 nan 8.240 nan 0.000 0.434 376 A N 2.135 124.773 122.820 -0.303 0.000 1.873 376 A HA -0.173 4.147 4.320 0.000 0.000 0.218 376 A C 2.628 180.128 177.584 -0.139 0.000 1.193 376 A CA 2.292 54.202 52.037 -0.212 0.000 0.629 376 A CB -1.200 17.719 19.000 -0.135 0.000 0.826 376 A HN 0.480 nan 8.150 nan 0.000 0.447 377 S N 0.018 115.684 115.700 -0.057 0.000 2.365 377 S HA -0.193 4.277 4.470 0.000 0.000 0.225 377 S C 1.864 176.506 174.600 0.070 0.000 1.039 377 S CA 1.384 59.617 58.200 0.055 0.000 1.033 377 S CB -0.595 62.718 63.200 0.189 0.000 0.887 377 S HN 0.509 nan 8.310 nan 0.000 0.447 378 L N 2.081 123.263 121.223 -0.069 0.000 2.079 378 L HA -0.107 4.233 4.340 0.000 0.000 0.210 378 L C 2.130 178.956 176.870 -0.074 0.000 1.081 378 L CA 1.736 56.492 54.840 -0.139 0.000 0.752 378 L CB -0.867 40.787 42.059 -0.675 0.000 0.896 378 L HN 0.237 nan 8.230 nan 0.000 0.433 379 V N -0.295 119.537 119.914 -0.137 0.000 2.427 379 V HA -0.184 3.936 4.120 0.000 0.000 0.248 379 V C 2.639 178.712 176.094 -0.035 0.000 1.051 379 V CA 1.369 63.616 62.300 -0.088 0.000 1.048 379 V CB -0.437 31.304 31.823 -0.136 0.000 0.666 379 V HN 0.396 nan 8.190 nan 0.000 0.456 380 E N 0.005 120.191 120.200 -0.024 0.000 2.047 380 E HA -0.233 4.117 4.350 0.000 0.000 0.191 380 E C 2.268 178.885 176.600 0.028 0.000 0.987 380 E CA 1.395 57.795 56.400 0.000 0.000 0.799 380 E CB -0.194 29.510 29.700 0.007 0.000 0.752 380 E HN 0.682 nan 8.360 nan 0.000 0.449 381 Q N 0.274 120.112 119.800 0.062 0.000 2.096 381 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 381 Q C 1.803 177.839 176.000 0.060 0.000 0.982 381 Q CA 1.248 57.096 55.803 0.076 0.000 0.850 381 Q CB 0.115 28.932 28.738 0.132 0.000 0.901 381 Q HN 0.215 nan 8.270 nan 0.000 0.422 382 Q N 0.334 120.169 119.800 0.058 0.000 2.482 382 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 382 Q C -0.115 175.901 176.000 0.026 0.000 0.961 382 Q CA 0.324 56.155 55.803 0.047 0.000 0.945 382 Q CB -0.154 28.616 28.738 0.052 0.000 1.012 382 Q HN 0.432 nan 8.270 nan 0.000 0.515 383 N N 1.451 120.161 118.700 0.017 0.000 2.642 383 N HA -0.195 4.545 4.740 0.000 0.000 0.269 383 N C -0.778 174.732 175.510 -0.000 0.000 1.073 383 N CA 0.669 53.722 53.050 0.005 0.000 0.748 383 N CB -0.591 37.901 38.487 0.008 0.000 0.894 383 N HN 0.164 nan 8.380 nan 0.000 0.548 384 K N 0.310 120.706 120.400 -0.008 0.000 2.734 384 K HA 0.098 4.419 4.320 0.000 0.000 0.200 384 K C 1.096 177.679 176.600 -0.029 0.000 1.120 384 K CA -0.372 55.909 56.287 -0.010 0.000 1.067 384 K CB 0.508 33.011 32.500 0.005 0.000 0.771 384 K HN 0.237 nan 8.250 nan 0.000 0.481 385 K N 1.956 122.331 120.400 -0.042 0.000 2.020 385 K HA -0.167 4.153 4.320 0.000 0.000 0.212 385 K C 1.159 177.716 176.600 -0.072 0.000 1.050 385 K CA 2.165 58.411 56.287 -0.067 0.000 0.929 385 K CB 0.079 32.539 32.500 -0.066 0.000 0.714 385 K HN 0.185 nan 8.250 nan 0.000 0.443 386 N N 0.178 118.846 118.700 -0.054 0.000 2.389 386 N HA -0.028 4.712 4.740 0.000 0.000 0.237 386 N C -0.156 175.329 175.510 -0.041 0.000 1.148 386 N CA 0.243 53.260 53.050 -0.055 0.000 0.854 386 N CB 0.646 39.107 38.487 -0.044 0.000 1.115 386 N HN 0.296 nan 8.380 nan 0.000 0.492 387 E N -0.241 119.937 120.200 -0.036 0.000 2.473 387 E HA 0.179 4.529 4.350 0.000 0.000 0.204 387 E C -0.032 176.555 176.600 -0.021 0.000 0.994 387 E CA -0.022 56.366 56.400 -0.020 0.000 0.945 387 E CB 0.926 30.621 29.700 -0.009 0.000 0.990 387 E HN 0.302 nan 8.360 nan 0.000 0.493 388 I N 0.824 121.370 120.570 -0.041 0.000 2.493 388 I HA 0.136 4.307 4.170 0.000 0.000 0.298 388 I C 1.595 177.656 176.117 -0.093 0.000 0.998 388 I CA -0.380 60.891 61.300 -0.049 0.000 1.137 388 I CB 1.546 39.508 38.000 -0.062 0.000 1.310 388 I HN -0.209 nan 8.210 nan 0.000 0.445 389 S N 3.144 118.792 115.700 -0.086 0.000 2.365 389 S HA -0.208 4.263 4.470 0.000 0.000 0.225 389 S C 0.410 174.773 174.600 -0.395 0.000 1.039 389 S CA 1.685 59.789 58.200 -0.159 0.000 1.033 389 S CB -0.303 62.878 63.200 -0.032 0.000 0.887 389 S HN 0.792 nan 8.310 nan 0.000 0.447 390 H N -1.181 117.617 119.070 -0.453 0.000 3.137 390 H HA 0.437 4.993 4.556 0.000 0.000 0.336 390 H C -1.828 173.304 175.328 -0.327 0.000 1.055 390 H CA -0.532 55.202 56.048 -0.523 0.000 1.349 390 H CB 0.798 30.073 29.762 -0.811 0.000 1.939 390 H HN -0.098 nan 8.280 nan 0.000 0.487 391 V N 4.815 124.253 119.914 -0.794 0.000 2.288 391 V HA 0.225 4.345 4.120 0.000 0.000 0.266 391 V C 0.518 176.145 176.094 -0.778 0.000 1.048 391 V CA -0.389 61.556 62.300 -0.592 0.000 0.842 391 V CB 0.785 32.407 31.823 -0.334 0.000 1.064 391 V HN 0.871 nan 8.190 nan 0.000 0.472 392 S N 3.511 118.824 115.700 -0.644 0.000 2.555 392 S HA -0.036 4.435 4.470 0.000 0.000 0.293 392 S C 1.580 176.143 174.600 -0.061 0.000 1.248 392 S CA 0.666 58.726 58.200 -0.234 0.000 1.096 392 S CB 0.735 64.097 63.200 0.270 0.000 0.881 392 S HN 0.918 nan 8.310 nan 0.000 0.498 393 T N 4.147 118.695 114.554 -0.010 0.000 2.951 393 T HA 0.109 4.459 4.350 0.000 0.000 0.268 393 T C 1.076 175.855 174.700 0.130 0.000 1.073 393 T CA 0.937 63.064 62.100 0.045 0.000 1.134 393 T CB -0.878 68.029 68.868 0.065 0.000 0.884 393 T HN 0.827 nan 8.240 nan 0.000 0.479 394 G N 0.592 109.556 108.800 0.274 0.000 2.138 394 G HA2 0.367 4.327 3.960 0.000 0.000 0.263 394 G HA3 0.367 4.327 3.960 0.000 0.000 0.263 394 G C 0.969 175.944 174.900 0.125 0.000 1.103 394 G CA 0.039 45.337 45.100 0.330 0.000 1.014 394 G HN 0.461 nan 8.290 nan 0.000 0.418 395 G N 2.886 111.708 108.800 0.037 0.000 2.630 395 G HA2 0.141 4.101 3.960 0.000 0.000 0.195 395 G HA3 0.141 4.101 3.960 0.000 0.000 0.195 395 G C 1.806 176.626 174.900 -0.134 0.000 1.493 395 G CA 0.953 46.043 45.100 -0.018 0.000 0.890 395 G HN 0.918 nan 8.290 nan 0.000 0.475 396 G N 0.649 109.291 108.800 -0.264 0.000 2.432 396 G HA2 0.086 4.046 3.960 0.000 0.000 0.219 396 G HA3 0.086 4.046 3.960 0.000 0.000 0.219 396 G C 2.033 176.454 174.900 -0.799 0.000 1.135 396 G CA 1.704 46.524 45.100 -0.466 0.000 0.767 396 G HN 0.773 nan 8.290 nan 0.000 0.550 397 A N 1.669 123.858 122.820 -1.050 0.000 1.859 397 A HA -0.176 4.144 4.320 0.000 0.000 0.218 397 A C 2.813 180.159 177.584 -0.397 0.000 1.209 397 A CA 3.283 54.843 52.037 -0.796 0.000 0.639 397 A CB -1.152 17.368 19.000 -0.800 0.000 0.835 397 A HN 0.881 nan 8.150 nan 0.000 0.450 398 S N -0.423 115.220 115.700 -0.096 0.000 2.382 398 S HA -0.126 4.344 4.470 0.000 0.000 0.228 398 S C 1.968 176.475 174.600 -0.155 0.000 1.027 398 S CA 1.523 59.688 58.200 -0.059 0.000 0.991 398 S CB -0.684 62.649 63.200 0.223 0.000 0.823 398 S HN 0.462 nan 8.310 nan 0.000 0.469 399 L N 1.118 122.269 121.223 -0.120 0.000 2.156 399 L HA 0.003 4.343 4.340 0.000 0.000 0.208 399 L C 2.808 179.604 176.870 -0.123 0.000 1.095 399 L CA 1.368 56.153 54.840 -0.093 0.000 0.770 399 L CB -0.320 41.696 42.059 -0.072 0.000 0.914 399 L HN 0.310 nan 8.230 nan 0.000 0.439 400 E N -0.340 119.753 120.200 -0.178 0.000 2.072 400 E HA -0.244 4.106 4.350 0.000 0.000 0.191 400 E C 2.065 178.574 176.600 -0.153 0.000 0.985 400 E CA 1.174 57.489 56.400 -0.142 0.000 0.801 400 E CB -0.206 29.410 29.700 -0.139 0.000 0.750 400 E HN 0.344 nan 8.360 nan 0.000 0.452 401 L N 1.299 122.394 121.223 -0.213 0.000 1.970 401 L HA -0.181 4.159 4.340 0.000 0.000 0.212 401 L C 2.286 179.030 176.870 -0.209 0.000 1.071 401 L CA 1.598 56.291 54.840 -0.245 0.000 0.751 401 L CB -0.742 41.089 42.059 -0.380 0.000 0.889 401 L HN 0.074 nan 8.230 nan 0.000 0.432 402 L N -0.602 120.516 121.223 -0.175 0.000 2.261 402 L HA -0.214 4.126 4.340 0.000 0.000 0.216 402 L C 2.152 178.981 176.870 -0.068 0.000 1.114 402 L CA 1.115 55.908 54.840 -0.078 0.000 0.777 402 L CB -0.605 41.455 42.059 0.002 0.000 0.910 402 L HN 0.423 nan 8.230 nan 0.000 0.440 403 E N -0.523 119.630 120.200 -0.079 0.000 2.502 403 E HA 0.014 4.364 4.350 0.000 0.000 0.194 403 E C 1.597 178.152 176.600 -0.074 0.000 1.062 403 E CA 0.475 56.840 56.400 -0.058 0.000 0.867 403 E CB 0.232 29.903 29.700 -0.049 0.000 0.888 403 E HN 0.556 nan 8.360 nan 0.000 0.510 404 G N 1.466 110.195 108.800 -0.119 0.000 2.258 404 G HA2 -0.271 3.689 3.960 0.000 0.000 0.233 404 G HA3 -0.271 3.689 3.960 0.000 0.000 0.233 404 G C 0.327 175.152 174.900 -0.124 0.000 1.006 404 G CA -0.010 45.007 45.100 -0.139 0.000 0.620 404 G HN 0.113 nan 8.290 nan 0.000 0.511 405 K N 2.096 122.438 120.400 -0.097 0.000 2.414 405 K HA 0.443 4.763 4.320 0.000 0.000 0.272 405 K C 0.757 177.303 176.600 -0.090 0.000 0.993 405 K CA 0.309 56.550 56.287 -0.076 0.000 0.964 405 K CB 0.359 32.822 32.500 -0.061 0.000 0.925 405 K HN 0.511 nan 8.250 nan 0.000 0.487 406 E N 1.646 121.807 120.200 -0.065 0.000 2.313 406 E HA 0.137 4.488 4.350 0.000 0.000 0.272 406 E C -0.643 175.912 176.600 -0.074 0.000 1.038 406 E CA -0.779 55.582 56.400 -0.065 0.000 0.863 406 E CB 0.825 30.494 29.700 -0.052 0.000 1.060 406 E HN 0.104 nan 8.360 nan 0.000 0.402 407 L N 4.902 126.078 121.223 -0.079 0.000 2.264 407 L HA 0.175 4.515 4.340 0.000 0.000 0.287 407 L C -1.465 175.358 176.870 -0.078 0.000 1.039 407 L CA -1.810 52.975 54.840 -0.090 0.000 0.829 407 L CB 0.978 42.958 42.059 -0.133 0.000 1.211 407 L HN 0.367 nan 8.230 nan 0.000 0.427 408 P HA -0.159 nan 4.420 nan 0.000 0.217 408 P C 1.379 178.653 177.300 -0.043 0.000 1.148 408 P CA 1.298 64.360 63.100 -0.063 0.000 0.828 408 P CB 0.367 32.028 31.700 -0.065 0.000 0.783 409 G N -0.048 108.719 108.800 -0.055 0.000 2.432 409 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 409 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 409 G C 1.665 176.569 174.900 0.007 0.000 1.135 409 G CA 0.549 45.636 45.100 -0.022 0.000 0.767 409 G HN 0.211 nan 8.290 nan 0.000 0.550 410 V N 0.373 120.281 119.914 -0.009 0.000 2.379 410 V HA 0.008 4.128 4.120 0.000 0.000 0.243 410 V C 2.725 178.833 176.094 0.023 0.000 1.035 410 V CA 0.804 63.123 62.300 0.031 0.000 1.035 410 V CB -0.348 31.505 31.823 0.051 0.000 0.673 410 V HN 0.217 nan 8.190 nan 0.000 0.457 411 L N 0.882 122.094 121.223 -0.019 0.000 2.197 411 L HA -0.179 4.162 4.340 0.000 0.000 0.215 411 L C 2.379 179.243 176.870 -0.010 0.000 1.095 411 L CA 2.195 57.004 54.840 -0.051 0.000 0.764 411 L CB -1.031 40.964 42.059 -0.107 0.000 0.897 411 L HN 0.337 nan 8.230 nan 0.000 0.436 412 A N -1.603 121.225 122.820 0.014 0.000 2.235 412 A HA 0.118 4.438 4.320 0.000 0.000 0.208 412 A C 1.077 178.702 177.584 0.069 0.000 1.172 412 A CA 0.150 52.211 52.037 0.040 0.000 0.786 412 A CB -0.491 18.543 19.000 0.056 0.000 0.804 412 A HN 0.259 nan 8.150 nan 0.000 0.479 413 L N 0.879 122.139 121.223 0.062 0.000 2.379 413 L HA 0.269 4.609 4.340 0.000 0.000 0.269 413 L C 0.446 177.349 176.870 0.054 0.000 1.084 413 L CA -0.683 54.194 54.840 0.061 0.000 0.802 413 L CB 1.569 43.653 42.059 0.042 0.000 1.175 413 L HN 0.204 nan 8.230 nan 0.000 0.448 414 S N 1.155 116.883 115.700 0.047 0.000 2.585 414 S HA 0.203 4.673 4.470 0.000 0.000 0.273 414 S C -0.171 174.457 174.600 0.046 0.000 1.339 414 S CA -0.864 57.361 58.200 0.043 0.000 1.028 414 S CB 0.744 63.963 63.200 0.033 0.000 0.906 414 S HN 0.520 nan 8.310 nan 0.000 0.528 415 N N 0.760 119.491 118.700 0.053 0.000 2.443 415 N HA 0.547 5.287 4.740 0.000 0.000 0.294 415 N C -0.151 175.382 175.510 0.038 0.000 1.289 415 N CA -0.367 52.719 53.050 0.061 0.000 0.966 415 N CB -0.083 38.448 38.487 0.073 0.000 1.122 415 N HN 0.729 nan 8.380 nan 0.000 0.569 416 K N 0.000 120.422 120.400 0.036 0.000 2.780 416 K HA 0.000 4.320 4.320 0.000 0.000 0.191 416 K CA 0.000 56.298 56.287 0.019 0.000 0.838 416 K CB 0.000 32.507 32.500 0.011 0.000 1.064 416 K HN 0.000 nan 8.250 nan 0.000 0.543