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 3ktx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH AXXXXXXYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.641 174.600 0.069 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.240 63.200 0.067 0.000 0.593 2 Q N 1.517 121.342 119.800 0.042 0.000 2.119 2 Q HA 0.087 4.429 4.340 0.004 0.000 0.201 2 Q C 1.806 177.846 176.000 0.067 0.000 0.972 2 Q CA 2.195 58.036 55.803 0.063 0.000 0.847 2 Q CB -0.467 28.277 28.738 0.009 0.000 0.903 2 Q HN 0.761 nan 8.270 nan 0.000 0.433 3 L N -0.389 120.848 121.223 0.023 0.000 2.012 3 L HA -0.169 4.174 4.340 0.004 0.000 0.210 3 L C 2.111 178.997 176.870 0.027 0.000 1.073 3 L CA 1.775 56.619 54.840 0.007 0.000 0.748 3 L CB -0.612 41.443 42.059 -0.007 0.000 0.891 3 L HN 0.331 nan 8.230 nan 0.000 0.431 4 A N -1.160 121.688 122.820 0.046 0.000 1.933 4 A HA -0.323 4.000 4.320 0.004 0.000 0.218 4 A C 2.051 179.682 177.584 0.079 0.000 1.175 4 A CA 1.930 53.998 52.037 0.051 0.000 0.628 4 A CB -0.980 18.052 19.000 0.055 0.000 0.814 4 A HN 0.733 nan 8.150 nan 0.000 0.444 5 H N 0.467 119.546 119.070 0.014 0.000 2.389 5 H HA -0.050 4.508 4.556 0.004 0.000 0.299 5 H C 1.920 177.253 175.328 0.010 0.000 1.081 5 H CA 1.764 57.827 56.048 0.025 0.000 1.345 5 H CB -0.068 29.725 29.762 0.051 0.000 1.393 5 H HN 0.415 nan 8.280 nan 0.000 0.520 6 N N 0.468 119.173 118.700 0.009 0.000 2.149 6 N HA -0.139 4.603 4.740 0.004 0.000 0.188 6 N C 1.994 177.453 175.510 -0.086 0.000 1.019 6 N CA 1.194 54.206 53.050 -0.062 0.000 0.857 6 N CB -0.373 38.088 38.487 -0.044 0.000 0.997 6 N HN 0.414 nan 8.380 nan 0.000 0.426 7 L N 0.484 121.673 121.223 -0.058 0.000 2.187 7 L HA -0.138 4.204 4.340 0.004 0.000 0.213 7 L C 2.055 178.887 176.870 -0.064 0.000 1.100 7 L CA 1.575 56.386 54.840 -0.047 0.000 0.765 7 L CB -0.917 41.128 42.059 -0.024 0.000 0.904 7 L HN 0.342 nan 8.230 nan 0.000 0.437 8 T N -3.431 111.056 114.554 -0.110 0.000 3.086 8 T HA 0.255 4.607 4.350 0.004 0.000 0.250 8 T C 0.636 175.257 174.700 -0.132 0.000 1.074 8 T CA -0.252 61.782 62.100 -0.111 0.000 0.988 8 T CB -0.100 68.691 68.868 -0.129 0.000 0.988 8 T HN 0.033 nan 8.240 nan 0.000 0.530 9 L N 1.671 122.800 121.223 -0.157 0.000 2.421 9 L HA 0.617 4.960 4.340 0.004 0.000 0.263 9 L C 0.339 177.160 176.870 -0.082 0.000 1.122 9 L CA -0.754 54.005 54.840 -0.135 0.000 0.804 9 L CB 1.404 43.382 42.059 -0.136 0.000 1.150 9 L HN 0.158 nan 8.230 nan 0.000 0.457 10 S N 0.870 116.526 115.700 -0.073 0.000 2.571 10 S HA 0.365 4.838 4.470 0.004 0.000 0.284 10 S C 0.515 175.003 174.600 -0.188 0.000 1.128 10 S CA -0.854 57.293 58.200 -0.088 0.000 0.970 10 S CB 1.242 64.459 63.200 0.027 0.000 1.039 10 S HN 0.572 nan 8.310 nan 0.000 0.485 11 I N 1.397 121.716 120.570 -0.418 0.000 3.176 11 I HA 0.155 4.327 4.170 0.004 0.000 0.275 11 I C 0.309 176.074 176.117 -0.586 0.000 1.298 11 I CA 0.954 61.954 61.300 -0.500 0.000 1.445 11 I CB -0.443 37.215 38.000 -0.570 0.000 1.075 11 I HN 0.498 nan 8.210 nan 0.000 0.482 12 F N 0.782 120.741 119.950 0.016 0.000 2.749 12 F HA 0.289 4.817 4.527 0.002 0.000 0.300 12 F C 0.843 176.652 175.800 0.016 0.000 1.103 12 F CA -0.730 57.279 58.000 0.016 0.000 1.342 12 F CB -0.761 38.246 39.000 0.012 0.000 1.098 12 F HN -0.012 nan 8.300 nan 0.000 0.586 13 D N 2.016 122.470 120.400 0.090 0.000 2.400 13 D HA 0.106 4.749 4.640 0.004 0.000 0.238 13 D C -1.978 174.352 176.300 0.050 0.000 1.157 13 D CA -0.939 53.100 54.000 0.065 0.000 0.889 13 D CB 0.185 41.005 40.800 0.033 0.000 1.199 13 D HN -0.014 nan 8.370 nan 0.000 0.436 14 P HA 0.053 nan 4.420 nan 0.000 0.271 14 P C -0.290 177.029 177.300 0.032 0.000 1.216 14 P CA -0.518 62.608 63.100 0.044 0.000 0.776 14 P CB 0.537 32.265 31.700 0.047 0.000 0.881 15 V N 0.116 120.044 119.914 0.024 0.000 3.376 15 V HA 0.470 4.592 4.120 0.004 0.000 0.303 15 V C 0.521 176.619 176.094 0.008 0.000 1.100 15 V CA -0.942 61.361 62.300 0.006 0.000 1.126 15 V CB -0.575 31.245 31.823 -0.005 0.000 1.085 15 V HN 0.696 nan 8.190 nan 0.000 0.480 16 A N 1.996 124.798 122.820 -0.031 0.000 2.492 16 A HA 0.146 4.468 4.320 0.004 0.000 0.236 16 A C 1.139 178.736 177.584 0.020 0.000 1.078 16 A CA 0.363 52.375 52.037 -0.042 0.000 0.773 16 A CB -0.670 18.176 19.000 -0.256 0.000 1.023 16 A HN 1.216 nan 8.150 nan 0.000 0.504 17 N N -0.414 118.370 118.700 0.140 0.000 2.449 17 N HA 0.174 4.916 4.740 0.004 0.000 0.191 17 N C -0.365 175.359 175.510 0.356 0.000 1.161 17 N CA 0.329 53.516 53.050 0.228 0.000 0.863 17 N CB -0.170 38.475 38.487 0.263 0.000 0.980 17 N HN 0.751 nan 8.380 nan 0.000 0.458 18 Y N -2.181 118.157 120.300 0.064 0.000 2.581 18 Y HA 0.472 5.024 4.550 0.003 0.000 0.337 18 Y C -1.288 174.622 175.900 0.017 0.000 1.108 18 Y CA -1.687 56.449 58.100 0.060 0.000 1.033 18 Y CB 1.107 39.540 38.460 -0.046 0.000 1.318 18 Y HN -0.198 nan 8.280 nan 0.000 0.459 19 R N 2.188 122.699 120.500 0.019 0.000 2.295 19 R HA 0.754 5.097 4.340 0.004 0.000 0.324 19 R C -0.142 176.159 176.300 0.001 0.000 0.968 19 R CA 0.142 56.184 56.100 -0.096 0.000 0.837 19 R CB 1.629 31.915 30.300 -0.024 0.000 1.133 19 R HN 1.046 nan 8.270 nan 0.000 0.450 20 A N 4.230 126.996 122.820 -0.090 0.000 1.935 20 A HA 0.200 4.523 4.320 0.004 0.000 0.214 20 A C 0.920 178.504 177.584 -0.000 0.000 1.178 20 A CA 0.894 52.954 52.037 0.039 0.000 0.640 20 A CB -0.165 18.839 19.000 0.006 0.000 0.825 20 A HN 0.770 nan 8.150 nan 0.000 0.447 21 A N 0.307 123.094 122.820 -0.056 0.000 2.386 21 A HA 0.553 4.876 4.320 0.004 0.000 0.248 21 A C 0.185 177.757 177.584 -0.019 0.000 1.082 21 A CA -0.308 51.696 52.037 -0.055 0.000 0.789 21 A CB 0.230 19.172 19.000 -0.096 0.000 1.025 21 A HN 0.356 nan 8.150 nan 0.000 0.490 22 R N 0.557 121.050 120.500 -0.011 0.000 2.562 22 R HA 0.550 4.892 4.340 0.004 0.000 0.298 22 R C -1.275 175.031 176.300 0.010 0.000 0.961 22 R CA -0.429 55.679 56.100 0.013 0.000 0.881 22 R CB 1.343 31.658 30.300 0.026 0.000 1.159 22 R HN 0.672 nan 8.270 nan 0.000 0.450 23 I N 4.015 124.599 120.570 0.023 0.000 2.339 23 I HA 0.386 4.558 4.170 0.004 0.000 0.290 23 I C 0.211 176.357 176.117 0.049 0.000 0.994 23 I CA -0.521 60.794 61.300 0.025 0.000 1.191 23 I CB 1.326 39.340 38.000 0.023 0.000 1.343 23 I HN 0.313 nan 8.210 nan 0.000 0.458 24 I N 5.542 126.148 120.570 0.060 0.000 2.359 24 I HA 0.347 4.520 4.170 0.004 0.000 0.294 24 I C -0.609 175.564 176.117 0.092 0.000 0.987 24 I CA -0.358 61.003 61.300 0.101 0.000 1.225 24 I CB 1.319 39.409 38.000 0.149 0.000 1.366 24 I HN 0.520 nan 8.210 nan 0.000 0.466 25 C N 3.878 123.234 119.300 0.095 0.000 2.379 25 C HA 0.430 4.893 4.460 0.004 0.000 0.323 25 C C 0.520 175.571 174.990 0.102 0.000 1.262 25 C CA -0.564 58.505 59.018 0.085 0.000 1.581 25 C CB 1.265 29.047 27.740 0.069 0.000 2.221 25 C HN 0.685 nan 8.230 nan 0.000 0.497 26 T N 4.990 119.609 114.554 0.108 0.000 2.794 26 T HA 0.325 4.678 4.350 0.004 0.000 0.296 26 T C 0.275 175.046 174.700 0.119 0.000 0.949 26 T CA -0.124 62.051 62.100 0.126 0.000 1.101 26 T CB 0.125 69.073 68.868 0.133 0.000 0.905 26 T HN 0.345 nan 8.240 nan 0.000 0.516 27 I N 3.162 123.814 120.570 0.137 0.000 2.428 27 I HA 0.615 4.787 4.170 0.004 0.000 0.289 27 I C 0.976 177.204 176.117 0.185 0.000 1.019 27 I CA -0.111 61.269 61.300 0.133 0.000 1.351 27 I CB 0.618 38.687 38.000 0.115 0.000 1.412 27 I HN 0.827 nan 8.210 nan 0.000 0.513 28 G N 6.144 115.041 108.800 0.162 0.000 2.753 28 G HA2 0.444 4.407 3.960 0.004 0.000 0.303 28 G HA3 0.444 4.407 3.960 0.004 0.000 0.303 28 G C -2.567 172.438 174.900 0.176 0.000 1.242 28 G CA -0.308 44.922 45.100 0.218 0.000 0.810 28 G HN 0.259 nan 8.290 nan 0.000 0.515 29 P HA -0.067 nan 4.420 nan 0.000 0.216 29 P C 1.990 179.331 177.300 0.068 0.000 1.153 29 P CA 2.146 65.312 63.100 0.110 0.000 0.858 29 P CB 0.027 31.770 31.700 0.072 0.000 0.789 30 S N -1.491 114.242 115.700 0.056 0.000 2.469 30 S HA -0.078 4.395 4.470 0.004 0.000 0.238 30 S C 1.421 176.041 174.600 0.034 0.000 0.998 30 S CA 1.776 59.995 58.200 0.033 0.000 0.957 30 S CB -0.977 62.234 63.200 0.020 0.000 0.764 30 S HN 0.416 nan 8.310 nan 0.000 0.514 31 T N -2.559 112.024 114.554 0.047 0.000 3.130 31 T HA 0.256 4.609 4.350 0.004 0.000 0.288 31 T C 1.085 175.802 174.700 0.028 0.000 0.936 31 T CA -0.367 61.757 62.100 0.039 0.000 0.897 31 T CB -0.076 68.821 68.868 0.048 0.000 1.178 31 T HN 0.178 nan 8.240 nan 0.000 0.543 32 Q N 2.287 122.099 119.800 0.021 0.000 2.369 32 Q HA 0.036 4.379 4.340 0.004 0.000 0.206 32 Q C 1.036 177.016 176.000 -0.034 0.000 0.963 32 Q CA 0.694 56.481 55.803 -0.026 0.000 0.894 32 Q CB 0.032 28.712 28.738 -0.097 0.000 0.965 32 Q HN 0.721 nan 8.270 nan 0.000 0.475 33 S N -1.149 114.543 115.700 -0.014 0.000 2.614 33 S HA 0.053 4.525 4.470 0.004 0.000 0.265 33 S C 1.225 175.820 174.600 -0.009 0.000 1.303 33 S CA -0.170 58.021 58.200 -0.015 0.000 1.000 33 S CB 1.424 64.620 63.200 -0.006 0.000 0.935 33 S HN 0.215 nan 8.310 nan 0.000 0.551 34 V N 0.305 120.213 119.914 -0.010 0.000 2.490 34 V HA -0.108 4.015 4.120 0.004 0.000 0.250 34 V C 2.116 178.211 176.094 0.002 0.000 1.061 34 V CA 2.050 64.347 62.300 -0.005 0.000 1.064 34 V CB -1.035 30.785 31.823 -0.006 0.000 0.670 34 V HN 0.865 nan 8.190 nan 0.000 0.461 35 E N 0.810 121.012 120.200 0.004 0.000 2.107 35 E HA -0.026 4.326 4.350 0.004 0.000 0.191 35 E C 2.383 178.991 176.600 0.012 0.000 0.982 35 E CA 1.537 57.942 56.400 0.008 0.000 0.809 35 E CB -0.500 29.204 29.700 0.008 0.000 0.756 35 E HN 0.755 nan 8.360 nan 0.000 0.459 36 A N 1.100 123.927 122.820 0.012 0.000 1.898 36 A HA -0.093 4.230 4.320 0.004 0.000 0.216 36 A C 2.367 179.963 177.584 0.021 0.000 1.181 36 A CA 0.796 52.844 52.037 0.017 0.000 0.620 36 A CB -0.636 18.375 19.000 0.017 0.000 0.819 36 A HN 0.159 nan 8.150 nan 0.000 0.442 37 L N -0.403 120.830 121.223 0.017 0.000 2.042 37 L HA -0.240 4.102 4.340 0.004 0.000 0.210 37 L C 2.588 179.470 176.870 0.021 0.000 1.076 37 L CA 1.750 56.601 54.840 0.019 0.000 0.749 37 L CB -0.500 41.566 42.059 0.011 0.000 0.893 37 L HN 0.345 nan 8.230 nan 0.000 0.432 38 K N 0.045 120.455 120.400 0.018 0.000 2.032 38 K HA -0.155 4.168 4.320 0.004 0.000 0.209 38 K C 2.159 178.774 176.600 0.025 0.000 1.048 38 K CA 1.489 57.788 56.287 0.020 0.000 0.927 38 K CB -0.610 31.899 32.500 0.016 0.000 0.712 38 K HN 0.441 nan 8.250 nan 0.000 0.441 39 G N 1.577 110.393 108.800 0.026 0.000 2.440 39 G HA2 -0.240 3.723 3.960 0.004 0.000 0.218 39 G HA3 -0.240 3.723 3.960 0.004 0.000 0.218 39 G C 1.435 176.357 174.900 0.037 0.000 1.154 39 G CA 0.503 45.622 45.100 0.031 0.000 0.767 39 G HN 0.051 nan 8.290 nan 0.000 0.552 40 L N 0.727 121.972 121.223 0.037 0.000 2.017 40 L HA 0.086 4.428 4.340 0.004 0.000 0.208 40 L C 2.893 179.788 176.870 0.042 0.000 1.073 40 L CA 1.021 55.886 54.840 0.042 0.000 0.745 40 L CB -0.736 41.348 42.059 0.041 0.000 0.894 40 L HN 0.241 nan 8.230 nan 0.000 0.432 41 I N -1.057 119.535 120.570 0.037 0.000 2.127 41 I HA -0.388 3.784 4.170 0.004 0.000 0.241 41 I C 2.472 178.615 176.117 0.042 0.000 1.075 41 I CA 1.394 62.718 61.300 0.039 0.000 1.334 41 I CB -0.392 37.629 38.000 0.033 0.000 1.040 41 I HN 0.384 nan 8.210 nan 0.000 0.405 42 Q N 0.142 119.965 119.800 0.039 0.000 2.170 42 Q HA -0.146 4.196 4.340 0.004 0.000 0.203 42 Q C 2.343 178.369 176.000 0.043 0.000 0.976 42 Q CA 1.641 57.467 55.803 0.040 0.000 0.858 42 Q CB -0.104 28.654 28.738 0.034 0.000 0.907 42 Q HN 0.455 nan 8.270 nan 0.000 0.433 43 S N -0.960 114.768 115.700 0.045 0.000 2.453 43 S HA 0.019 4.492 4.470 0.004 0.000 0.231 43 S C 1.252 175.883 174.600 0.051 0.000 1.005 43 S CA 0.946 59.176 58.200 0.050 0.000 0.949 43 S CB 0.407 63.639 63.200 0.053 0.000 0.774 43 S HN 0.648 nan 8.310 nan 0.000 0.510 44 G N 0.859 109.689 108.800 0.050 0.000 2.276 44 G HA2 -0.139 3.823 3.960 0.004 0.000 0.177 44 G HA3 -0.139 3.823 3.960 0.004 0.000 0.177 44 G C -0.066 174.862 174.900 0.048 0.000 1.017 44 G CA -0.280 44.850 45.100 0.050 0.000 0.750 44 G HN 0.376 nan 8.290 nan 0.000 0.506 45 M N 1.269 120.898 119.600 0.048 0.000 2.228 45 M HA 0.567 5.049 4.480 0.004 0.000 0.351 45 M C 0.977 177.307 176.300 0.049 0.000 1.233 45 M CA 0.653 55.983 55.300 0.049 0.000 1.129 45 M CB 0.987 33.615 32.600 0.048 0.000 1.604 45 M HN -0.035 nan 8.290 nan 0.000 0.457 46 S N 3.003 118.734 115.700 0.051 0.000 2.524 46 S HA 0.254 4.726 4.470 0.004 0.000 0.222 46 S C -0.344 174.285 174.600 0.047 0.000 1.040 46 S CA -0.373 57.857 58.200 0.050 0.000 0.915 46 S CB 0.634 63.866 63.200 0.053 0.000 0.831 46 S HN 0.629 nan 8.310 nan 0.000 0.492 47 V N 1.562 121.511 119.914 0.058 0.000 2.686 47 V HA 0.774 4.896 4.120 0.004 0.000 0.306 47 V C -0.783 175.347 176.094 0.060 0.000 1.065 47 V CA -1.149 61.188 62.300 0.061 0.000 0.894 47 V CB 1.512 33.402 31.823 0.112 0.000 1.004 47 V HN 0.219 nan 8.190 nan 0.000 0.424 48 A N 4.384 127.223 122.820 0.031 0.000 2.249 48 A HA 0.733 5.056 4.320 0.004 0.000 0.314 48 A C -0.038 177.554 177.584 0.013 0.000 1.290 48 A CA -0.545 51.513 52.037 0.035 0.000 0.893 48 A CB 0.437 19.452 19.000 0.025 0.000 1.165 48 A HN 0.878 nan 8.150 nan 0.000 0.530 49 R N 3.238 123.770 120.500 0.054 0.000 2.297 49 R HA 0.592 4.934 4.340 0.004 0.000 0.308 49 R C -0.835 175.509 176.300 0.074 0.000 1.029 49 R CA -0.292 55.824 56.100 0.025 0.000 0.929 49 R CB 0.577 30.974 30.300 0.161 0.000 1.046 49 R HN 0.745 nan 8.270 nan 0.000 0.461 50 M N 3.840 123.468 119.600 0.047 0.000 2.101 50 M HA 0.191 4.673 4.480 0.004 0.000 0.340 50 M C -0.333 176.075 176.300 0.180 0.000 1.057 50 M CA -0.779 54.617 55.300 0.161 0.000 0.984 50 M CB 1.571 34.285 32.600 0.190 0.000 1.560 50 M HN 0.458 nan 8.290 nan 0.000 0.435 51 N N 2.612 121.452 118.700 0.233 0.000 2.415 51 N HA 0.124 4.866 4.740 0.004 0.000 0.250 51 N C -0.340 175.301 175.510 0.220 0.000 1.127 51 N CA 0.004 53.179 53.050 0.209 0.000 0.945 51 N CB 0.220 38.820 38.487 0.189 0.000 1.196 51 N HN 0.471 nan 8.380 nan 0.000 0.499 52 F N 1.264 121.157 119.950 -0.094 0.000 2.816 52 F HA 0.074 4.603 4.527 0.004 0.000 0.302 52 F C 2.111 177.901 175.800 -0.018 0.000 1.178 52 F CA 0.139 58.102 58.000 -0.060 0.000 1.421 52 F CB -0.194 38.748 39.000 -0.098 0.000 1.114 52 F HN 0.442 nan 8.300 nan 0.000 0.573 53 S N -1.508 114.196 115.700 0.006 0.000 2.442 53 S HA -0.100 4.372 4.470 0.004 0.000 0.236 53 S C 0.251 174.599 174.600 -0.420 0.000 1.007 53 S CA 0.951 59.003 58.200 -0.246 0.000 0.965 53 S CB -0.426 62.516 63.200 -0.430 0.000 0.773 53 S HN 0.459 nan 8.310 nan 0.000 0.504 54 H N -1.481 117.633 119.070 0.073 0.000 2.946 54 H HA 0.591 5.150 4.556 0.004 0.000 0.365 54 H C 0.222 175.510 175.328 -0.067 0.000 1.197 54 H CA -0.348 55.688 56.048 -0.019 0.000 1.131 54 H CB 1.553 31.279 29.762 -0.060 0.000 1.849 54 H HN 0.227 nan 8.280 nan 0.000 0.555 55 G N 0.569 109.297 108.800 -0.120 0.000 2.705 55 G HA2 -0.043 3.919 3.960 0.004 0.000 0.686 55 G HA3 -0.043 3.919 3.960 0.004 0.000 0.686 55 G C -0.218 174.527 174.900 -0.259 0.000 1.285 55 G CA -0.388 44.449 45.100 -0.439 0.000 0.800 55 G HN 0.883 nan 8.290 nan 0.000 0.611 56 S N -0.069 115.500 115.700 -0.219 0.000 2.707 56 S HA 0.570 5.043 4.470 0.004 0.000 0.276 56 S C 1.203 175.766 174.600 -0.063 0.000 1.179 56 S CA 0.260 58.392 58.200 -0.113 0.000 0.992 56 S CB 1.170 64.313 63.200 -0.095 0.000 1.030 56 S HN 0.783 nan 8.310 nan 0.000 0.554 57 H N 0.048 118.954 119.070 -0.274 0.000 2.390 57 H HA -0.156 4.402 4.556 0.004 0.000 0.298 57 H C 2.132 177.336 175.328 -0.207 0.000 1.106 57 H CA 1.794 57.561 56.048 -0.469 0.000 1.297 57 H CB 0.064 29.324 29.762 -0.836 0.000 1.375 57 H HN 0.849 nan 8.280 nan 0.000 0.509 58 E N 0.629 120.838 120.200 0.015 0.000 2.110 58 E HA -0.218 4.134 4.350 0.004 0.000 0.193 58 E C 1.977 178.601 176.600 0.040 0.000 0.988 58 E CA 0.803 57.231 56.400 0.047 0.000 0.804 58 E CB -0.128 29.588 29.700 0.026 0.000 0.745 58 E HN 0.484 nan 8.360 nan 0.000 0.458 59 Y N 0.840 121.051 120.300 -0.149 0.000 2.145 59 Y HA -0.251 4.301 4.550 0.004 0.000 0.286 59 Y C 2.210 177.994 175.900 -0.194 0.000 1.145 59 Y CA 2.210 60.175 58.100 -0.226 0.000 1.148 59 Y CB -0.197 38.021 38.460 -0.403 0.000 0.981 59 Y HN 0.205 nan 8.280 nan 0.000 0.507 60 H N -0.844 118.264 119.070 0.065 0.000 2.462 60 H HA -0.112 4.446 4.556 0.004 0.000 0.292 60 H C 2.061 177.485 175.328 0.161 0.000 1.049 60 H CA 1.477 57.575 56.048 0.084 0.000 1.334 60 H CB -0.278 29.529 29.762 0.076 0.000 1.404 60 H HN 0.384 nan 8.280 nan 0.000 0.544 61 Q N 0.777 120.769 119.800 0.320 0.000 2.124 61 Q HA -0.101 4.242 4.340 0.004 0.000 0.202 61 Q C 2.031 178.079 176.000 0.081 0.000 0.977 61 Q CA 2.029 57.990 55.803 0.264 0.000 0.850 61 Q CB -0.198 28.716 28.738 0.293 0.000 0.901 61 Q HN 0.335 nan 8.270 nan 0.000 0.429 62 T N -0.486 114.053 114.554 -0.024 0.000 2.777 62 T HA -0.121 4.232 4.350 0.004 0.000 0.266 62 T C 1.722 176.360 174.700 -0.103 0.000 1.040 62 T CA 1.619 63.662 62.100 -0.094 0.000 1.141 62 T CB -0.631 68.124 68.868 -0.187 0.000 0.868 62 T HN 0.375 nan 8.240 nan 0.000 0.444 63 T N 2.488 116.960 114.554 -0.137 0.000 2.607 63 T HA -0.081 4.271 4.350 0.004 0.000 0.267 63 T C 1.970 176.671 174.700 0.002 0.000 1.049 63 T CA 1.272 63.338 62.100 -0.057 0.000 1.162 63 T CB -0.570 68.313 68.868 0.024 0.000 0.863 63 T HN 0.311 nan 8.240 nan 0.000 0.424 64 I N 1.552 122.146 120.570 0.040 0.000 2.118 64 I HA -0.270 3.902 4.170 0.004 0.000 0.241 64 I C 2.468 178.580 176.117 -0.008 0.000 1.070 64 I CA 1.274 62.584 61.300 0.017 0.000 1.327 64 I CB -0.465 37.544 38.000 0.016 0.000 1.034 64 I HN 0.220 nan 8.210 nan 0.000 0.405 65 N N 1.006 119.704 118.700 -0.004 0.000 2.084 65 N HA -0.161 4.581 4.740 0.004 0.000 0.190 65 N C 1.562 177.061 175.510 -0.018 0.000 1.030 65 N CA 1.355 54.397 53.050 -0.012 0.000 0.849 65 N CB -0.734 37.750 38.487 -0.006 0.000 1.012 65 N HN 0.354 nan 8.380 nan 0.000 0.423 66 N N 0.472 119.158 118.700 -0.023 0.000 2.244 66 N HA -0.046 4.697 4.740 0.004 0.000 0.183 66 N C 1.814 177.315 175.510 -0.015 0.000 1.016 66 N CA 0.318 53.355 53.050 -0.023 0.000 0.866 66 N CB -0.374 38.092 38.487 -0.034 0.000 0.980 66 N HN 0.044 nan 8.380 nan 0.000 0.430 67 V N 1.277 121.183 119.914 -0.013 0.000 2.307 67 V HA -0.171 3.951 4.120 0.004 0.000 0.245 67 V C 2.253 178.338 176.094 -0.014 0.000 1.045 67 V CA 1.458 63.753 62.300 -0.009 0.000 1.024 67 V CB -0.348 31.471 31.823 -0.007 0.000 0.651 67 V HN 0.242 nan 8.190 nan 0.000 0.449 68 R N -0.443 120.044 120.500 -0.021 0.000 2.091 68 R HA -0.230 4.112 4.340 0.004 0.000 0.238 68 R C 2.432 178.719 176.300 -0.021 0.000 1.136 68 R CA 1.864 57.948 56.100 -0.027 0.000 0.959 68 R CB -0.323 29.956 30.300 -0.034 0.000 0.856 68 R HN 0.576 nan 8.270 nan 0.000 0.437 69 Q N 0.044 119.834 119.800 -0.016 0.000 2.049 69 Q HA -0.081 4.261 4.340 0.004 0.000 0.198 69 Q C 2.136 178.132 176.000 -0.007 0.000 0.971 69 Q CA 1.318 57.114 55.803 -0.012 0.000 0.833 69 Q CB -0.028 28.704 28.738 -0.011 0.000 0.896 69 Q HN 0.366 nan 8.270 nan 0.000 0.434 70 A N 0.824 123.641 122.820 -0.005 0.000 1.908 70 A HA -0.186 4.136 4.320 0.004 0.000 0.218 70 A C 2.201 179.787 177.584 0.003 0.000 1.181 70 A CA 1.896 53.934 52.037 0.001 0.000 0.627 70 A CB -0.813 18.189 19.000 0.004 0.000 0.818 70 A HN 0.526 nan 8.150 nan 0.000 0.445 71 A N -0.424 122.396 122.820 -0.002 0.000 1.897 71 A HA 0.276 4.598 4.320 0.004 0.000 0.215 71 A C 2.490 180.073 177.584 -0.001 0.000 1.181 71 A CA 1.740 53.777 52.037 -0.000 0.000 0.620 71 A CB -0.966 18.029 19.000 -0.009 0.000 0.821 71 A HN 1.063 nan 8.150 nan 0.000 0.443 72 A N -0.222 122.593 122.820 -0.008 0.000 1.940 72 A HA -0.188 4.134 4.320 0.004 0.000 0.219 72 A C 1.915 179.500 177.584 0.001 0.000 1.176 72 A CA 1.786 53.818 52.037 -0.008 0.000 0.631 72 A CB -0.452 18.540 19.000 -0.014 0.000 0.814 72 A HN 0.632 nan 8.150 nan 0.000 0.446 73 E N -0.718 119.484 120.200 0.003 0.000 2.158 73 E HA 0.031 4.383 4.350 0.004 0.000 0.191 73 E C 1.619 178.226 176.600 0.012 0.000 0.982 73 E CA 0.554 56.958 56.400 0.007 0.000 0.823 73 E CB -0.078 29.625 29.700 0.006 0.000 0.766 73 E HN 0.601 nan 8.360 nan 0.000 0.468 74 L N -0.714 120.518 121.223 0.015 0.000 2.509 74 L HA 0.151 4.493 4.340 0.004 0.000 0.222 74 L C 1.092 177.979 176.870 0.028 0.000 1.123 74 L CA 0.323 55.176 54.840 0.022 0.000 0.856 74 L CB 0.253 42.327 42.059 0.024 0.000 0.985 74 L HN 0.266 nan 8.230 nan 0.000 0.456 75 G N 1.125 109.939 108.800 0.024 0.000 2.182 75 G HA2 -0.218 3.744 3.960 0.004 0.000 0.248 75 G HA3 -0.218 3.744 3.960 0.004 0.000 0.248 75 G C 0.034 174.959 174.900 0.042 0.000 1.042 75 G CA 0.312 45.432 45.100 0.032 0.000 0.775 75 G HN 0.271 nan 8.290 nan 0.000 0.501 76 V N -4.038 115.894 119.914 0.031 0.000 3.155 76 V HA 0.874 4.996 4.120 0.004 0.000 0.313 76 V C -0.252 175.847 176.094 0.009 0.000 1.162 76 V CA -1.834 60.487 62.300 0.035 0.000 1.048 76 V CB 2.166 34.017 31.823 0.047 0.000 1.092 76 V HN 0.143 nan 8.190 nan 0.000 0.447 77 N N 1.735 120.438 118.700 0.004 0.000 2.443 77 N HA 0.579 5.321 4.740 0.004 0.000 0.269 77 N C -1.400 174.105 175.510 -0.008 0.000 0.985 77 N CA -0.280 52.757 53.050 -0.022 0.000 0.921 77 N CB 1.848 40.310 38.487 -0.041 0.000 1.195 77 N HN 0.561 nan 8.380 nan 0.000 0.492 78 I N 1.441 122.002 120.570 -0.015 0.000 2.433 78 I HA 0.388 4.560 4.170 0.004 0.000 0.292 78 I C 0.569 176.675 176.117 -0.018 0.000 1.001 78 I CA -1.107 60.191 61.300 -0.004 0.000 1.119 78 I CB 1.200 39.201 38.000 0.002 0.000 1.289 78 I HN 0.377 nan 8.210 nan 0.000 0.438 79 A N 7.451 130.266 122.820 -0.009 0.000 2.340 79 A HA 0.701 5.023 4.320 0.004 0.000 0.268 79 A C -0.193 177.366 177.584 -0.043 0.000 1.100 79 A CA -0.269 51.753 52.037 -0.025 0.000 0.803 79 A CB 0.410 19.407 19.000 -0.005 0.000 1.043 79 A HN 0.639 nan 8.150 nan 0.000 0.488 80 I N 1.439 121.962 120.570 -0.078 0.000 2.389 80 I HA 0.498 4.670 4.170 0.004 0.000 0.288 80 I C 0.343 176.346 176.117 -0.190 0.000 0.999 80 I CA -0.210 61.027 61.300 -0.105 0.000 1.129 80 I CB 1.768 39.714 38.000 -0.091 0.000 1.288 80 I HN 0.700 nan 8.210 nan 0.000 0.444 81 A N 7.316 129.969 122.820 -0.278 0.000 2.330 81 A HA 0.731 5.053 4.320 0.004 0.000 0.327 81 A C -1.025 176.257 177.584 -0.503 0.000 1.155 81 A CA -0.526 51.171 52.037 -0.567 0.000 0.803 81 A CB 1.363 19.665 19.000 -1.164 0.000 1.208 81 A HN 0.761 nan 8.150 nan 0.000 0.477 82 L N 2.609 123.518 121.223 -0.523 0.000 2.277 82 L HA 0.380 4.723 4.340 0.004 0.000 0.284 82 L C -0.988 175.641 176.870 -0.402 0.000 1.028 82 L CA -0.540 54.015 54.840 -0.474 0.000 0.835 82 L CB 0.898 42.621 42.059 -0.561 0.000 1.215 82 L HN 0.723 nan 8.230 nan 0.000 0.425 83 D N 3.972 124.239 120.400 -0.222 0.000 2.359 83 D HA 0.154 4.797 4.640 0.004 0.000 0.230 83 D C -0.081 176.227 176.300 0.014 0.000 1.118 83 D CA -0.142 53.856 54.000 -0.004 0.000 0.844 83 D CB 1.414 42.309 40.800 0.159 0.000 1.059 83 D HN 0.572 nan 8.370 nan 0.000 0.493 84 T N 0.962 115.519 114.554 0.006 0.000 2.898 84 T HA 0.121 4.473 4.350 0.004 0.000 0.301 84 T C 1.352 176.093 174.700 0.068 0.000 1.049 84 T CA -0.521 61.589 62.100 0.017 0.000 1.095 84 T CB 1.927 70.797 68.868 0.005 0.000 0.976 84 T HN 0.414 nan 8.240 nan 0.000 0.539 85 K N 2.070 122.523 120.400 0.088 0.000 2.009 85 K HA 0.103 4.425 4.320 0.004 0.000 0.210 85 K C 1.140 177.760 176.600 0.033 0.000 1.049 85 K CA 1.403 57.718 56.287 0.047 0.000 0.929 85 K CB -1.044 31.487 32.500 0.052 0.000 0.714 85 K HN 1.229 nan 8.250 nan 0.000 0.440 86 G N 0.280 109.111 108.800 0.052 0.000 2.781 86 G HA2 -0.165 3.797 3.960 0.004 0.000 0.683 86 G HA3 -0.165 3.797 3.960 0.004 0.000 0.683 86 G C -2.740 172.189 174.900 0.048 0.000 1.390 86 G CA -0.567 44.572 45.100 0.065 0.000 0.850 86 G HN 0.194 nan 8.290 nan 0.000 0.557 87 P HA 0.402 nan 4.420 nan 0.000 0.269 87 P C -0.106 177.164 177.300 -0.050 0.000 1.209 87 P CA 0.316 63.455 63.100 0.065 0.000 0.776 87 P CB 0.762 32.560 31.700 0.163 0.000 0.876 88 E N 0.845 121.005 120.200 -0.067 0.000 2.408 88 E HA 0.527 4.879 4.350 0.004 0.000 0.275 88 E C -0.816 175.720 176.600 -0.105 0.000 0.935 88 E CA -0.742 55.569 56.400 -0.148 0.000 0.775 88 E CB 1.942 31.586 29.700 -0.093 0.000 1.277 88 E HN 0.301 nan 8.360 nan 0.000 0.455 89 I N 2.299 122.786 120.570 -0.138 0.000 2.389 89 I HA 0.450 4.623 4.170 0.004 0.000 0.288 89 I C -0.282 175.819 176.117 -0.026 0.000 0.999 89 I CA -0.592 60.663 61.300 -0.074 0.000 1.129 89 I CB 1.086 39.022 38.000 -0.108 0.000 1.288 89 I HN 0.233 nan 8.210 nan 0.000 0.444 90 R N 2.918 123.424 120.500 0.010 0.000 2.854 90 R HA 0.540 4.882 4.340 0.004 0.000 0.271 90 R C -0.234 176.100 176.300 0.056 0.000 0.994 90 R CA -0.848 55.279 56.100 0.044 0.000 0.945 90 R CB 2.218 32.549 30.300 0.053 0.000 1.194 90 R HN 0.679 nan 8.270 nan 0.000 0.476 91 T N -1.264 113.360 114.554 0.117 0.000 2.766 91 T HA 0.291 4.643 4.350 0.004 0.000 0.295 91 T C 0.922 175.699 174.700 0.129 0.000 1.024 91 T CA -0.286 61.912 62.100 0.163 0.000 1.018 91 T CB 0.978 69.999 68.868 0.255 0.000 1.002 91 T HN 0.623 nan 8.240 nan 0.000 0.532 92 G N -0.083 108.816 108.800 0.164 0.000 2.494 92 G HA2 0.458 4.421 3.960 0.004 0.000 0.270 92 G HA3 0.458 4.421 3.960 0.004 0.000 0.270 92 G C -0.439 174.376 174.900 -0.142 0.000 1.423 92 G CA -0.883 44.318 45.100 0.167 0.000 1.055 92 G HN 0.872 nan 8.290 nan 0.000 0.536 93 Q N -1.207 118.498 119.800 -0.157 0.000 2.260 93 Q HA 0.509 4.851 4.340 0.004 0.000 0.238 93 Q C -1.389 174.371 176.000 -0.400 0.000 0.948 93 Q CA -0.118 55.575 55.803 -0.185 0.000 0.895 93 Q CB 1.664 30.380 28.738 -0.038 0.000 1.218 93 Q HN 0.359 nan 8.270 nan 0.000 0.470 94 F N -0.407 119.575 119.950 0.054 0.000 2.522 94 F HA 0.318 4.847 4.527 0.004 0.000 0.324 94 F C -0.187 175.636 175.800 0.038 0.000 1.077 94 F CA -1.198 56.832 58.000 0.050 0.000 0.944 94 F CB 1.250 40.248 39.000 -0.003 0.000 1.175 94 F HN 0.168 nan 8.300 nan 0.000 0.468 95 V N 2.503 122.560 119.914 0.238 0.000 2.493 95 V HA 0.299 4.421 4.120 0.004 0.000 0.292 95 V C 0.930 177.097 176.094 0.122 0.000 1.016 95 V CA 1.152 63.536 62.300 0.140 0.000 1.097 95 V CB 0.102 31.996 31.823 0.118 0.000 0.947 95 V HN 1.084 nan 8.190 nan 0.000 0.479 96 G N 3.873 112.722 108.800 0.081 0.000 2.179 96 G HA2 -0.036 3.927 3.960 0.004 0.000 0.260 96 G HA3 -0.036 3.927 3.960 0.004 0.000 0.260 96 G C 1.102 176.034 174.900 0.053 0.000 0.977 96 G CA 0.370 45.502 45.100 0.053 0.000 0.641 96 G HN 2.287 nan 8.290 nan 0.000 0.533 97 G N -0.944 107.915 108.800 0.098 0.000 2.157 97 G HA2 0.138 4.100 3.960 0.004 0.000 0.248 97 G HA3 0.138 4.100 3.960 0.004 0.000 0.248 97 G C -0.060 174.889 174.900 0.081 0.000 0.979 97 G CA 1.259 46.419 45.100 0.100 0.000 0.650 97 G HN 2.143 nan 8.290 nan 0.000 0.529 98 D N -1.127 119.291 120.400 0.029 0.000 2.706 98 D HA 0.702 5.344 4.640 0.004 0.000 0.227 98 D C -0.545 175.548 176.300 -0.345 0.000 1.233 98 D CA 0.556 54.460 54.000 -0.161 0.000 0.768 98 D CB 0.979 41.717 40.800 -0.102 0.000 1.490 98 D HN 1.161 nan 8.370 nan 0.000 0.458 99 A N 2.154 124.610 122.820 -0.607 0.000 2.414 99 A HA 0.560 4.883 4.320 0.004 0.000 0.286 99 A C -1.277 176.061 177.584 -0.409 0.000 1.073 99 A CA -0.677 51.005 52.037 -0.592 0.000 0.727 99 A CB 1.559 19.900 19.000 -1.098 0.000 1.215 99 A HN 0.438 nan 8.150 nan 0.000 0.430 100 V N 4.887 124.660 119.914 -0.235 0.000 2.372 100 V HA 0.257 4.379 4.120 0.004 0.000 0.261 100 V C -0.054 175.968 176.094 -0.121 0.000 1.055 100 V CA 0.015 62.212 62.300 -0.170 0.000 0.930 100 V CB 0.502 32.261 31.823 -0.108 0.000 1.031 100 V HN 0.828 nan 8.190 nan 0.000 0.479 101 M N 4.749 124.276 119.600 -0.121 0.000 2.209 101 M HA 0.545 5.027 4.480 0.004 0.000 0.355 101 M C -0.146 176.147 176.300 -0.013 0.000 1.171 101 M CA -0.111 55.160 55.300 -0.048 0.000 1.069 101 M CB 1.297 33.877 32.600 -0.033 0.000 1.622 101 M HN 0.556 nan 8.290 nan 0.000 0.459 102 E N 1.307 121.512 120.200 0.008 0.000 2.222 102 E HA 0.425 4.778 4.350 0.004 0.000 0.267 102 E C -0.674 175.938 176.600 0.020 0.000 0.884 102 E CA -0.954 55.452 56.400 0.010 0.000 0.764 102 E CB 2.761 32.464 29.700 0.006 0.000 1.169 102 E HN 0.476 nan 8.360 nan 0.000 0.413 103 R N 1.069 121.581 120.500 0.019 0.000 2.537 103 R HA 0.080 4.423 4.340 0.004 0.000 0.281 103 R C 0.871 177.182 176.300 0.019 0.000 0.988 103 R CA 1.756 57.869 56.100 0.022 0.000 1.077 103 R CB -0.165 30.145 30.300 0.018 0.000 0.932 103 R HN 0.809 nan 8.270 nan 0.000 0.409 104 G N 2.189 111.000 108.800 0.019 0.000 2.317 104 G HA2 -0.312 3.651 3.960 0.004 0.000 0.227 104 G HA3 -0.312 3.651 3.960 0.004 0.000 0.227 104 G C 0.246 175.153 174.900 0.011 0.000 1.042 104 G CA -0.022 45.087 45.100 0.014 0.000 0.623 104 G HN 1.012 nan 8.290 nan 0.000 0.509 105 A N 0.416 123.246 122.820 0.016 0.000 2.466 105 A HA 0.583 4.905 4.320 0.004 0.000 0.238 105 A C 0.656 178.240 177.584 0.001 0.000 1.074 105 A CA 1.607 53.656 52.037 0.019 0.000 0.774 105 A CB 0.208 19.227 19.000 0.032 0.000 1.015 105 A HN 0.859 nan 8.150 nan 0.000 0.498 106 T N 0.903 115.453 114.554 -0.006 0.000 2.829 106 T HA 0.535 4.888 4.350 0.004 0.000 0.282 106 T C 0.001 174.664 174.700 -0.063 0.000 0.990 106 T CA 0.118 62.171 62.100 -0.079 0.000 1.028 106 T CB 0.321 69.142 68.868 -0.079 0.000 0.951 106 T HN 1.183 nan 8.240 nan 0.000 0.460 107 C N 1.918 121.112 119.300 -0.177 0.000 3.154 107 C HA 0.858 5.321 4.460 0.004 0.000 0.312 107 C C -1.792 172.955 174.990 -0.406 0.000 1.349 107 C CA -1.288 57.690 59.018 -0.067 0.000 1.518 107 C CB 0.285 28.108 27.740 0.138 0.000 1.934 107 C HN 0.781 nan 8.230 nan 0.000 0.462 108 Y N 0.829 121.077 120.300 -0.086 0.000 2.331 108 Y HA 0.583 5.135 4.550 0.004 0.000 0.334 108 Y C 0.344 176.019 175.900 -0.375 0.000 0.960 108 Y CA -0.770 57.218 58.100 -0.187 0.000 1.130 108 Y CB 1.867 40.227 38.460 -0.168 0.000 1.164 108 Y HN 0.805 nan 8.280 nan 0.000 0.458 109 V N 0.509 120.223 119.914 -0.332 0.000 2.394 109 V HA 0.833 4.955 4.120 0.004 0.000 0.282 109 V C -0.290 175.638 176.094 -0.277 0.000 1.031 109 V CA -0.262 61.729 62.300 -0.516 0.000 0.881 109 V CB 1.327 32.840 31.823 -0.516 0.000 0.982 109 V HN 0.790 nan 8.190 nan 0.000 0.451 110 T N 2.408 116.813 114.554 -0.247 0.000 2.907 110 T HA 0.565 4.917 4.350 0.004 0.000 0.292 110 T C 0.793 175.486 174.700 -0.011 0.000 1.043 110 T CA 0.283 62.313 62.100 -0.117 0.000 1.003 110 T CB 1.938 70.700 68.868 -0.176 0.000 1.084 110 T HN 1.136 nan 8.240 nan 0.000 0.483 111 T N -0.143 114.429 114.554 0.031 0.000 3.105 111 T HA 0.214 4.567 4.350 0.004 0.000 0.253 111 T C 0.346 175.243 174.700 0.329 0.000 1.047 111 T CA -0.343 61.818 62.100 0.102 0.000 0.944 111 T CB -0.159 68.708 68.868 -0.000 0.000 1.016 111 T HN 0.554 nan 8.240 nan 0.000 0.544 112 D N 2.826 123.394 120.400 0.279 0.000 2.371 112 D HA 0.167 4.809 4.640 0.004 0.000 0.256 112 D C -1.585 174.858 176.300 0.239 0.000 1.193 112 D CA -2.380 51.772 54.000 0.253 0.000 0.881 112 D CB 1.653 42.589 40.800 0.226 0.000 1.143 112 D HN 0.017 nan 8.370 nan 0.000 0.473 113 P HA -0.097 nan 4.420 nan 0.000 0.221 113 P C 0.931 178.057 177.300 -0.291 0.000 1.145 113 P CA 1.281 64.219 63.100 -0.270 0.000 0.795 113 P CB 0.111 31.754 31.700 -0.096 0.000 0.775 114 A N -1.479 121.277 122.820 -0.108 0.000 2.019 114 A HA -0.145 4.177 4.320 0.004 0.000 0.219 114 A C 1.628 179.002 177.584 -0.350 0.000 1.164 114 A CA 1.269 53.186 52.037 -0.200 0.000 0.644 114 A CB -1.660 17.239 19.000 -0.169 0.000 0.805 114 A HN 0.169 nan 8.150 nan 0.000 0.449 115 F N -0.663 119.186 119.950 -0.168 0.000 2.765 115 F HA 0.265 4.794 4.527 0.004 0.000 0.302 115 F C 2.346 178.033 175.800 -0.189 0.000 1.111 115 F CA 0.184 58.121 58.000 -0.105 0.000 1.359 115 F CB -0.060 38.956 39.000 0.025 0.000 1.097 115 F HN 0.249 nan 8.300 nan 0.000 0.577 116 A N 0.990 123.579 122.820 -0.384 0.000 1.892 116 A HA -0.279 4.043 4.320 0.004 0.000 0.218 116 A C 1.962 179.464 177.584 -0.137 0.000 1.188 116 A CA 2.428 54.212 52.037 -0.422 0.000 0.631 116 A CB -0.741 17.902 19.000 -0.594 0.000 0.822 116 A HN 0.440 nan 8.150 nan 0.000 0.447 117 D N -0.358 119.958 120.400 -0.140 0.000 2.333 117 D HA -0.037 4.606 4.640 0.004 0.000 0.208 117 D C 0.845 177.110 176.300 -0.058 0.000 0.984 117 D CA 1.134 55.081 54.000 -0.088 0.000 0.873 117 D CB -0.306 40.440 40.800 -0.091 0.000 0.935 117 D HN 0.681 nan 8.370 nan 0.000 0.521 118 K N 0.430 120.798 120.400 -0.053 0.000 3.167 118 K HA 0.526 4.848 4.320 0.004 0.000 0.208 118 K C 0.558 177.245 176.600 0.144 0.000 1.159 118 K CA -0.794 55.497 56.287 0.006 0.000 1.018 118 K CB 0.963 33.415 32.500 -0.079 0.000 0.927 118 K HN -0.024 nan 8.250 nan 0.000 0.476 119 G N 0.873 109.738 108.800 0.108 0.000 2.527 119 G HA2 0.359 4.321 3.960 0.004 0.000 0.248 119 G HA3 0.359 4.321 3.960 0.004 0.000 0.248 119 G C -0.186 174.994 174.900 0.467 0.000 1.231 119 G CA -0.003 45.233 45.100 0.227 0.000 0.838 119 G HN 0.413 nan 8.290 nan 0.000 0.570 120 T N -2.268 112.632 114.554 0.577 0.000 2.804 120 T HA 0.412 4.764 4.350 0.004 0.000 0.290 120 T C 1.321 176.306 174.700 0.475 0.000 1.099 120 T CA -0.240 62.145 62.100 0.474 0.000 1.011 120 T CB 1.634 70.673 68.868 0.285 0.000 1.291 120 T HN 0.582 nan 8.240 nan 0.000 0.523 121 K N 0.166 120.701 120.400 0.224 0.000 2.218 121 K HA -0.155 4.168 4.320 0.004 0.000 0.205 121 K C 0.916 177.689 176.600 0.289 0.000 1.046 121 K CA 1.963 58.351 56.287 0.168 0.000 0.933 121 K CB -0.341 32.188 32.500 0.049 0.000 0.728 121 K HN 0.489 nan 8.250 nan 0.000 0.454 122 D N 0.654 121.226 120.400 0.286 0.000 2.216 122 D HA 0.006 4.649 4.640 0.004 0.000 0.208 122 D C 0.137 176.632 176.300 0.325 0.000 0.960 122 D CA 0.890 55.055 54.000 0.276 0.000 0.861 122 D CB 0.356 41.285 40.800 0.215 0.000 0.985 122 D HN 0.227 nan 8.370 nan 0.000 0.493 123 K N -0.022 120.574 120.400 0.325 0.000 2.550 123 K HA 0.369 4.692 4.320 0.004 0.000 0.252 123 K C -1.758 175.028 176.600 0.310 0.000 0.943 123 K CA -0.639 55.760 56.287 0.185 0.000 0.806 123 K CB 1.368 33.852 32.500 -0.026 0.000 1.289 123 K HN -0.080 nan 8.250 nan 0.000 0.435 124 F N 0.945 120.977 119.950 0.136 0.000 2.686 124 F HA 0.491 5.020 4.527 0.004 0.000 0.311 124 F C -1.960 173.923 175.800 0.137 0.000 1.128 124 F CA -1.299 56.793 58.000 0.153 0.000 0.946 124 F CB 0.621 39.766 39.000 0.242 0.000 1.336 124 F HN 0.401 nan 8.300 nan 0.000 0.457 125 Y N 2.678 123.078 120.300 0.165 0.000 2.310 125 Y HA 0.749 5.301 4.550 0.004 0.000 0.326 125 Y C -0.950 175.036 175.900 0.143 0.000 1.151 125 Y CA -1.617 56.536 58.100 0.089 0.000 1.195 125 Y CB 1.036 39.559 38.460 0.105 0.000 1.210 125 Y HN 0.632 nan 8.280 nan 0.000 0.483 126 I N 5.546 125.810 120.570 -0.510 0.000 2.447 126 I HA 0.158 4.330 4.170 0.004 0.000 0.287 126 I C -0.283 175.358 176.117 -0.793 0.000 1.023 126 I CA -0.731 60.321 61.300 -0.413 0.000 1.083 126 I CB 1.897 39.824 38.000 -0.121 0.000 1.245 126 I HN 0.699 nan 8.210 nan 0.000 0.434 127 D N 4.628 124.658 120.400 -0.618 0.000 2.378 127 D HA -0.198 4.445 4.640 0.004 0.000 0.227 127 D C 0.212 176.488 176.300 -0.041 0.000 1.012 127 D CA 0.359 54.115 54.000 -0.407 0.000 0.905 127 D CB -0.096 40.691 40.800 -0.023 0.000 0.895 127 D HN 0.301 nan 8.370 nan 0.000 0.532 128 Y N 1.833 122.039 120.300 -0.156 0.000 2.504 128 Y HA 0.248 4.800 4.550 0.004 0.000 0.351 128 Y C 1.107 176.987 175.900 -0.033 0.000 0.988 128 Y CA -0.894 57.176 58.100 -0.050 0.000 1.239 128 Y CB 0.482 38.929 38.460 -0.021 0.000 1.128 128 Y HN -0.163 nan 8.280 nan 0.000 0.525 129 Q N 2.788 122.514 119.800 -0.123 0.000 2.226 129 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 129 Q C 0.920 176.716 176.000 -0.340 0.000 0.975 129 Q CA 1.248 56.949 55.803 -0.171 0.000 0.866 129 Q CB 0.170 28.885 28.738 -0.039 0.000 0.915 129 Q HN 0.633 nan 8.270 nan 0.000 0.440 130 N N 0.139 118.401 118.700 -0.731 0.000 2.383 130 N HA -0.033 4.709 4.740 0.004 0.000 0.192 130 N C 1.177 176.292 175.510 -0.659 0.000 1.141 130 N CA 0.061 52.717 53.050 -0.657 0.000 0.851 130 N CB 0.186 38.343 38.487 -0.550 0.000 0.976 130 N HN 0.163 nan 8.380 nan 0.000 0.465 131 L N 0.857 121.677 121.223 -0.672 0.000 2.010 131 L HA -0.252 4.090 4.340 0.004 0.000 0.219 131 L C 1.846 178.681 176.870 -0.059 0.000 1.077 131 L CA 1.856 56.577 54.840 -0.198 0.000 0.773 131 L CB -0.907 41.121 42.059 -0.051 0.000 0.892 131 L HN 0.044 nan 8.230 nan 0.000 0.436 132 S N -0.377 115.298 115.700 -0.042 0.000 2.406 132 S HA -0.134 4.339 4.470 0.004 0.000 0.228 132 S C 1.638 176.330 174.600 0.154 0.000 1.020 132 S CA 1.304 59.566 58.200 0.104 0.000 0.965 132 S CB -0.346 62.941 63.200 0.145 0.000 0.798 132 S HN 0.660 nan 8.310 nan 0.000 0.488 133 K N 0.664 121.075 120.400 0.019 0.000 2.418 133 K HA 0.198 4.520 4.320 0.004 0.000 0.195 133 K C 1.310 177.935 176.600 0.040 0.000 1.035 133 K CA 0.501 56.795 56.287 0.011 0.000 1.003 133 K CB -0.067 32.413 32.500 -0.034 0.000 0.793 133 K HN 0.199 nan 8.250 nan 0.000 0.494 134 V N 1.473 121.420 119.914 0.053 0.000 3.565 134 V HA 0.053 4.176 4.120 0.004 0.000 0.260 134 V C 0.578 176.724 176.094 0.086 0.000 1.231 134 V CA 0.114 62.464 62.300 0.084 0.000 1.100 134 V CB 0.944 32.854 31.823 0.145 0.000 0.807 134 V HN 0.041 nan 8.190 nan 0.000 0.454 135 V N 1.620 121.581 119.914 0.079 0.000 2.617 135 V HA 0.519 4.641 4.120 0.004 0.000 0.298 135 V C 0.085 176.206 176.094 0.046 0.000 1.048 135 V CA -0.755 61.567 62.300 0.037 0.000 0.964 135 V CB 1.606 33.420 31.823 -0.014 0.000 1.004 135 V HN 0.272 nan 8.190 nan 0.000 0.466 136 R N 2.635 123.138 120.500 0.005 0.000 2.832 136 R HA 0.504 4.846 4.340 0.004 0.000 0.271 136 R C -2.805 173.452 176.300 -0.072 0.000 0.996 136 R CA -2.611 53.493 56.100 0.007 0.000 0.977 136 R CB 0.955 31.260 30.300 0.009 0.000 1.168 136 R HN 0.359 nan 8.270 nan 0.000 0.482 137 P HA -0.002 nan 4.420 nan 0.000 0.264 137 P C 0.759 177.990 177.300 -0.115 0.000 1.183 137 P CA 1.167 64.201 63.100 -0.111 0.000 0.763 137 P CB 0.385 32.046 31.700 -0.064 0.000 0.807 138 G N 2.111 110.806 108.800 -0.175 0.000 2.308 138 G HA2 -0.212 3.750 3.960 0.004 0.000 0.221 138 G HA3 -0.212 3.750 3.960 0.004 0.000 0.221 138 G C 0.413 175.118 174.900 -0.325 0.000 1.032 138 G CA -0.437 44.534 45.100 -0.215 0.000 0.623 138 G HN 0.540 nan 8.290 nan 0.000 0.506 139 N N 0.496 119.063 118.700 -0.221 0.000 2.381 139 N HA 0.430 5.173 4.740 0.004 0.000 0.241 139 N C -0.343 174.996 175.510 -0.284 0.000 1.279 139 N CA 0.452 53.402 53.050 -0.167 0.000 0.896 139 N CB 0.148 38.592 38.487 -0.072 0.000 1.118 139 N HN 0.383 nan 8.380 nan 0.000 0.438 140 Y N -0.043 120.235 120.300 -0.037 0.000 2.457 140 Y HA 0.540 5.093 4.550 0.004 0.000 0.333 140 Y C 0.433 176.321 175.900 -0.021 0.000 1.119 140 Y CA -0.648 57.462 58.100 0.017 0.000 1.143 140 Y CB 1.385 39.907 38.460 0.104 0.000 1.230 140 Y HN 0.198 nan 8.280 nan 0.000 0.469 141 I N 2.927 123.653 120.570 0.260 0.000 2.447 141 I HA 0.229 4.401 4.170 0.004 0.000 0.287 141 I C -1.347 175.029 176.117 0.432 0.000 1.023 141 I CA -0.958 60.470 61.300 0.214 0.000 1.083 141 I CB 1.115 39.207 38.000 0.153 0.000 1.245 141 I HN 0.418 nan 8.210 nan 0.000 0.434 142 Y N 6.353 126.721 120.300 0.114 0.000 2.334 142 Y HA 0.631 5.183 4.550 0.004 0.000 0.328 142 Y C 0.199 176.153 175.900 0.089 0.000 1.130 142 Y CA -1.330 56.820 58.100 0.084 0.000 1.163 142 Y CB 1.386 39.876 38.460 0.050 0.000 1.207 142 Y HN 0.326 nan 8.280 nan 0.000 0.471 143 I N 1.664 122.370 120.570 0.226 0.000 2.802 143 I HA 0.196 4.369 4.170 0.004 0.000 0.298 143 I C -0.964 175.225 176.117 0.119 0.000 1.176 143 I CA -1.065 60.342 61.300 0.179 0.000 1.025 143 I CB 2.164 40.290 38.000 0.211 0.000 1.243 143 I HN 0.514 nan 8.210 nan 0.000 0.424 144 D N 4.469 124.937 120.400 0.113 0.000 3.187 144 D HA -0.174 4.468 4.640 0.004 0.000 0.244 144 D C -0.326 175.988 176.300 0.024 0.000 1.114 144 D CA 0.729 54.787 54.000 0.096 0.000 0.920 144 D CB -0.610 40.314 40.800 0.206 0.000 0.970 144 D HN 0.707 nan 8.370 nan 0.000 0.418 145 D N 0.811 121.231 120.400 0.033 0.000 2.692 145 D HA -0.182 4.461 4.640 0.004 0.000 0.233 145 D C 1.356 177.640 176.300 -0.027 0.000 1.172 145 D CA 2.119 56.126 54.000 0.012 0.000 0.636 145 D CB -1.376 39.425 40.800 0.001 0.000 1.028 145 D HN 1.085 nan 8.370 nan 0.000 0.419 146 G N -0.790 108.004 108.800 -0.010 0.000 2.175 146 G HA2 -0.407 3.555 3.960 0.004 0.000 0.265 146 G HA3 -0.407 3.555 3.960 0.004 0.000 0.265 146 G C 1.273 175.987 174.900 -0.310 0.000 0.979 146 G CA 0.661 45.674 45.100 -0.145 0.000 0.663 146 G HN 0.555 nan 8.290 nan 0.000 0.533 147 I N -0.687 119.714 120.570 -0.281 0.000 2.202 147 I HA 0.065 4.237 4.170 0.004 0.000 0.242 147 I C 1.546 177.425 176.117 -0.397 0.000 1.091 147 I CA 0.617 61.654 61.300 -0.439 0.000 1.368 147 I CB -0.131 37.426 38.000 -0.738 0.000 1.058 147 I HN 0.270 nan 8.210 nan 0.000 0.410 148 L N 2.280 123.358 121.223 -0.241 0.000 2.281 148 L HA 0.386 4.729 4.340 0.004 0.000 0.285 148 L C -0.494 176.372 176.870 -0.007 0.000 1.074 148 L CA 0.310 55.142 54.840 -0.014 0.000 0.817 148 L CB 0.249 42.418 42.059 0.184 0.000 1.168 148 L HN -0.014 nan 8.230 nan 0.000 0.434 149 I N 6.494 127.066 120.570 0.003 0.000 2.406 149 I HA 0.339 4.512 4.170 0.004 0.000 0.290 149 I C -0.680 175.560 176.117 0.204 0.000 0.999 149 I CA -0.565 60.797 61.300 0.103 0.000 1.124 149 I CB 1.446 39.444 38.000 -0.003 0.000 1.289 149 I HN 0.490 nan 8.210 nan 0.000 0.441 150 L N 5.893 127.276 121.223 0.266 0.000 2.325 150 L HA 0.510 4.852 4.340 0.004 0.000 0.278 150 L C -0.281 176.685 176.870 0.159 0.000 1.023 150 L CA -0.617 54.332 54.840 0.181 0.000 0.811 150 L CB 1.739 43.885 42.059 0.145 0.000 1.249 150 L HN 0.580 nan 8.230 nan 0.000 0.431 151 Q N 1.472 121.279 119.800 0.012 0.000 2.293 151 Q HA 0.400 4.742 4.340 0.004 0.000 0.261 151 Q C -1.087 174.798 176.000 -0.193 0.000 0.960 151 Q CA -0.719 54.953 55.803 -0.218 0.000 0.882 151 Q CB 2.182 30.703 28.738 -0.361 0.000 1.275 151 Q HN 0.450 nan 8.270 nan 0.000 0.445 152 V N 4.830 124.610 119.914 -0.223 0.000 2.529 152 V HA -0.064 4.059 4.120 0.004 0.000 0.292 152 V C 0.639 176.611 176.094 -0.203 0.000 1.028 152 V CA 0.334 62.510 62.300 -0.207 0.000 1.074 152 V CB 1.180 32.879 31.823 -0.207 0.000 0.958 152 V HN 0.899 nan 8.190 nan 0.000 0.481 153 Q N 2.662 122.351 119.800 -0.186 0.000 2.481 153 Q HA 0.223 4.565 4.340 0.004 0.000 0.219 153 Q C 0.661 176.587 176.000 -0.123 0.000 0.920 153 Q CA 0.866 56.583 55.803 -0.143 0.000 0.915 153 Q CB 0.782 29.444 28.738 -0.128 0.000 1.057 153 Q HN 0.936 nan 8.270 nan 0.000 0.581 154 S N -1.199 114.415 115.700 -0.143 0.000 2.636 154 S HA 0.425 4.898 4.470 0.004 0.000 0.268 154 S C -1.242 173.268 174.600 -0.151 0.000 1.159 154 S CA -0.911 57.230 58.200 -0.099 0.000 0.815 154 S CB 0.812 64.005 63.200 -0.012 0.000 1.130 154 S HN 0.204 nan 8.310 nan 0.000 0.471 155 H N 0.959 120.018 119.070 -0.018 0.000 2.846 155 H HA 0.391 4.949 4.556 0.004 0.000 0.278 155 H C 0.939 176.276 175.328 0.015 0.000 1.117 155 H CA -0.181 55.861 56.048 -0.009 0.000 1.406 155 H CB 1.183 30.936 29.762 -0.014 0.000 1.445 155 H HN 0.780 nan 8.280 nan 0.000 0.469 156 E N 2.378 122.652 120.200 0.125 0.000 2.110 156 E HA -0.120 4.232 4.350 0.004 0.000 0.193 156 E C -0.130 176.520 176.600 0.083 0.000 0.988 156 E CA 1.669 58.145 56.400 0.127 0.000 0.804 156 E CB 0.299 30.121 29.700 0.203 0.000 0.745 156 E HN 0.918 nan 8.360 nan 0.000 0.458 157 D N -3.638 116.814 120.400 0.087 0.000 2.865 157 D HA 0.041 4.684 4.640 0.004 0.000 0.343 157 D C 0.384 176.719 176.300 0.060 0.000 1.372 157 D CA -0.402 53.629 54.000 0.053 0.000 0.862 157 D CB -0.326 40.487 40.800 0.021 0.000 1.425 157 D HN -0.109 nan 8.370 nan 0.000 0.501 158 E N -1.060 119.152 120.200 0.019 0.000 2.171 158 E HA -0.247 4.105 4.350 0.004 0.000 0.197 158 E C 0.987 177.605 176.600 0.029 0.000 0.997 158 E CA 1.610 58.011 56.400 0.001 0.000 0.810 158 E CB 0.091 29.783 29.700 -0.014 0.000 0.738 158 E HN 0.409 nan 8.360 nan 0.000 0.467 159 Q N -0.958 118.862 119.800 0.032 0.000 2.189 159 Q HA 0.133 4.475 4.340 0.004 0.000 0.223 159 Q C -0.787 175.219 176.000 0.011 0.000 0.828 159 Q CA 0.108 55.926 55.803 0.024 0.000 0.967 159 Q CB 1.790 30.546 28.738 0.029 0.000 1.139 159 Q HN -0.014 nan 8.270 nan 0.000 0.497 160 T N 0.662 115.233 114.554 0.028 0.000 2.971 160 T HA 0.528 4.880 4.350 0.004 0.000 0.304 160 T C -0.928 173.789 174.700 0.028 0.000 1.038 160 T CA -0.536 61.567 62.100 0.005 0.000 1.007 160 T CB 1.510 70.374 68.868 -0.007 0.000 1.055 160 T HN 0.004 nan 8.240 nan 0.000 0.451 161 L N 2.082 123.281 121.223 -0.040 0.000 2.346 161 L HA 0.573 4.915 4.340 0.004 0.000 0.276 161 L C 0.321 177.100 176.870 -0.151 0.000 1.006 161 L CA -0.890 53.875 54.840 -0.124 0.000 0.817 161 L CB 1.851 43.786 42.059 -0.207 0.000 1.272 161 L HN 0.621 nan 8.230 nan 0.000 0.421 162 E N 2.193 122.275 120.200 -0.198 0.000 2.259 162 E HA 0.398 4.750 4.350 0.004 0.000 0.281 162 E C -1.544 174.840 176.600 -0.359 0.000 1.027 162 E CA -0.437 55.684 56.400 -0.465 0.000 0.838 162 E CB 1.298 30.825 29.700 -0.289 0.000 1.066 162 E HN 0.624 nan 8.360 nan 0.000 0.401 163 C N 3.129 122.189 119.300 -0.400 0.000 2.626 163 C HA 0.430 4.892 4.460 0.004 0.000 0.310 163 C C -0.169 174.707 174.990 -0.190 0.000 1.191 163 C CA -0.670 58.206 59.018 -0.236 0.000 1.517 163 C CB 1.747 29.386 27.740 -0.168 0.000 2.102 163 C HN 0.736 nan 8.230 nan 0.000 0.479 164 T N 1.848 116.331 114.554 -0.119 0.000 2.889 164 T HA 0.349 4.701 4.350 0.004 0.000 0.291 164 T C -0.029 174.668 174.700 -0.005 0.000 0.995 164 T CA -0.317 61.747 62.100 -0.060 0.000 1.092 164 T CB 0.846 69.689 68.868 -0.042 0.000 0.954 164 T HN 0.447 nan 8.240 nan 0.000 0.506 165 V N 4.152 124.078 119.914 0.019 0.000 2.372 165 V HA 0.117 4.239 4.120 0.004 0.000 0.261 165 V C 1.889 178.015 176.094 0.054 0.000 1.055 165 V CA -0.049 62.283 62.300 0.053 0.000 0.930 165 V CB 0.256 32.111 31.823 0.053 0.000 1.031 165 V HN 1.206 nan 8.190 nan 0.000 0.479 166 T N 1.197 115.799 114.554 0.080 0.000 2.995 166 T HA -0.013 4.339 4.350 0.004 0.000 0.269 166 T C 0.656 175.385 174.700 0.049 0.000 1.091 166 T CA 0.682 62.831 62.100 0.082 0.000 1.128 166 T CB -0.146 68.810 68.868 0.147 0.000 0.891 166 T HN 0.726 nan 8.240 nan 0.000 0.492 167 N N -0.116 118.609 118.700 0.042 0.000 2.484 167 N HA 0.174 4.917 4.740 0.004 0.000 0.269 167 N C -1.864 173.668 175.510 0.037 0.000 1.237 167 N CA -0.670 52.394 53.050 0.023 0.000 0.838 167 N CB 1.626 40.109 38.487 -0.007 0.000 1.593 167 N HN 0.026 nan 8.380 nan 0.000 0.485 168 S N 0.668 116.387 115.700 0.032 0.000 2.505 168 S HA 0.257 4.730 4.470 0.004 0.000 0.276 168 S C -0.632 174.026 174.600 0.097 0.000 1.274 168 S CA 0.023 58.247 58.200 0.041 0.000 1.053 168 S CB -0.458 62.754 63.200 0.020 0.000 0.919 168 S HN 0.738 nan 8.310 nan 0.000 0.490 169 H N 0.861 119.903 119.070 -0.047 0.000 3.129 169 H HA 0.301 4.860 4.556 0.004 0.000 0.342 169 H C -1.082 174.193 175.328 -0.089 0.000 1.092 169 H CA -0.295 55.717 56.048 -0.061 0.000 1.310 169 H CB 0.765 30.492 29.762 -0.058 0.000 1.932 169 H HN 0.476 nan 8.280 nan 0.000 0.507 170 T N 6.363 120.579 114.554 -0.562 0.000 2.780 170 T HA 0.413 4.765 4.350 0.004 0.000 0.294 170 T C 0.442 174.682 174.700 -0.768 0.000 0.949 170 T CA -0.395 61.388 62.100 -0.529 0.000 1.074 170 T CB -0.279 68.388 68.868 -0.334 0.000 0.910 170 T HN 0.476 nan 8.240 nan 0.000 0.501 171 I N 0.682 120.919 120.570 -0.554 0.000 2.562 171 I HA 0.785 4.957 4.170 0.004 0.000 0.301 171 I C 0.407 176.310 176.117 -0.356 0.000 1.003 171 I CA -0.927 60.124 61.300 -0.414 0.000 1.127 171 I CB 1.961 39.771 38.000 -0.317 0.000 1.304 171 I HN 0.589 nan 8.210 nan 0.000 0.446 172 S N 2.413 118.028 115.700 -0.142 0.000 2.748 172 S HA 0.439 4.911 4.470 0.004 0.000 0.299 172 S C -0.333 174.369 174.600 0.171 0.000 1.119 172 S CA -0.746 57.439 58.200 -0.025 0.000 0.997 172 S CB 1.070 64.266 63.200 -0.007 0.000 1.223 172 S HN 0.660 nan 8.310 nan 0.000 0.541 173 D N 0.404 120.937 120.400 0.221 0.000 2.423 173 D HA 0.309 4.951 4.640 0.004 0.000 0.238 173 D C 0.208 176.602 176.300 0.157 0.000 1.142 173 D CA 0.676 54.819 54.000 0.237 0.000 0.884 173 D CB -0.100 40.784 40.800 0.139 0.000 1.199 173 D HN 0.618 nan 8.370 nan 0.000 0.438 174 R N -0.086 120.493 120.500 0.132 0.000 3.422 174 R HA -0.221 4.122 4.340 0.004 0.000 0.267 174 R C -0.476 175.888 176.300 0.106 0.000 1.074 174 R CA 0.452 56.615 56.100 0.104 0.000 0.718 174 R CB -1.103 29.247 30.300 0.083 0.000 1.157 174 R HN 0.241 nan 8.270 nan 0.000 0.440 175 R N -0.343 120.236 120.500 0.132 0.000 2.560 175 R HA 0.470 4.813 4.340 0.004 0.000 0.270 175 R C 0.951 177.309 176.300 0.097 0.000 1.074 175 R CA 0.484 56.651 56.100 0.112 0.000 1.140 175 R CB 0.671 31.044 30.300 0.122 0.000 1.073 175 R HN 0.305 nan 8.270 nan 0.000 0.527 176 G N 0.234 109.078 108.800 0.073 0.000 2.415 176 G HA2 0.437 4.399 3.960 0.004 0.000 0.269 176 G HA3 0.437 4.399 3.960 0.004 0.000 0.269 176 G C -0.921 174.018 174.900 0.065 0.000 1.209 176 G CA -0.266 44.860 45.100 0.043 0.000 0.835 176 G HN 0.475 nan 8.290 nan 0.000 0.534 177 V N 0.641 120.581 119.914 0.044 0.000 2.914 177 V HA 0.753 4.875 4.120 0.004 0.000 0.314 177 V C -0.781 175.337 176.094 0.040 0.000 1.084 177 V CA -1.320 61.030 62.300 0.083 0.000 0.963 177 V CB 2.195 34.091 31.823 0.123 0.000 1.025 177 V HN 0.743 nan 8.190 nan 0.000 0.432 178 N N 3.169 121.921 118.700 0.087 0.000 2.242 178 N HA 0.559 5.301 4.740 0.004 0.000 0.292 178 N C -1.944 173.562 175.510 -0.006 0.000 1.125 178 N CA -0.493 52.580 53.050 0.039 0.000 0.783 178 N CB 2.163 40.698 38.487 0.079 0.000 1.558 178 N HN 0.521 nan 8.380 nan 0.000 0.472 179 L N 3.200 124.416 121.223 -0.011 0.000 2.387 179 L HA 0.386 4.728 4.340 0.004 0.000 0.259 179 L C -1.671 175.168 176.870 -0.053 0.000 1.050 179 L CA -1.897 52.924 54.840 -0.031 0.000 0.922 179 L CB 0.858 42.953 42.059 0.060 0.000 1.280 179 L HN 0.367 nan 8.230 nan 0.000 0.449 180 P HA -0.043 nan 4.420 nan 0.000 0.220 180 P C 1.254 178.404 177.300 -0.250 0.000 1.148 180 P CA 0.805 63.770 63.100 -0.224 0.000 0.803 180 P CB 0.509 31.940 31.700 -0.448 0.000 0.782 181 G N -2.269 106.421 108.800 -0.184 0.000 3.337 181 G HA2 0.171 4.133 3.960 0.004 0.000 0.246 181 G HA3 0.171 4.133 3.960 0.004 0.000 0.246 181 G C -0.164 174.677 174.900 -0.098 0.000 1.131 181 G CA 0.018 45.001 45.100 -0.195 0.000 0.773 181 G HN 0.251 nan 8.290 nan 0.000 0.544 182 C N 0.047 119.371 119.300 0.041 0.000 2.707 182 C HA 0.470 4.932 4.460 0.004 0.000 0.313 182 C C -0.937 174.212 174.990 0.265 0.000 1.209 182 C CA -1.333 57.766 59.018 0.135 0.000 1.635 182 C CB 2.008 29.818 27.740 0.117 0.000 2.206 182 C HN 0.280 nan 8.230 nan 0.000 0.485 183 D N 1.907 122.417 120.400 0.184 0.000 2.338 183 D HA 0.272 4.915 4.640 0.004 0.000 0.255 183 D C -0.060 176.292 176.300 0.087 0.000 1.237 183 D CA 0.207 54.267 54.000 0.100 0.000 0.883 183 D CB 0.794 41.632 40.800 0.064 0.000 1.087 183 D HN 0.238 nan 8.370 nan 0.000 0.485 184 V N 3.470 123.398 119.914 0.023 0.000 2.508 184 V HA 0.046 4.168 4.120 0.004 0.000 0.281 184 V C 1.081 177.171 176.094 -0.006 0.000 1.041 184 V CA -0.139 62.166 62.300 0.009 0.000 1.016 184 V CB 1.182 32.999 31.823 -0.010 0.000 0.984 184 V HN 0.524 nan 8.190 nan 0.000 0.478 185 D N 4.017 124.498 120.400 0.134 0.000 2.462 185 D HA 0.109 4.751 4.640 0.004 0.000 0.221 185 D C 0.354 176.735 176.300 0.134 0.000 1.173 185 D CA -0.383 53.684 54.000 0.111 0.000 0.831 185 D CB 0.023 40.901 40.800 0.130 0.000 1.001 185 D HN 0.412 nan 8.370 nan 0.000 0.499 186 L N 0.719 122.017 121.223 0.124 0.000 2.516 186 L HA 0.111 4.454 4.340 0.004 0.000 0.288 186 L C -1.640 175.277 176.870 0.079 0.000 1.246 186 L CA -1.036 53.881 54.840 0.129 0.000 0.844 186 L CB -0.288 41.834 42.059 0.106 0.000 1.106 186 L HN -0.118 nan 8.230 nan 0.000 0.509 187 P HA -0.019 nan 4.420 nan 0.000 0.270 187 P C 0.027 177.356 177.300 0.048 0.000 1.227 187 P CA -0.045 63.088 63.100 0.056 0.000 0.788 187 P CB 0.595 32.332 31.700 0.062 0.000 0.926 188 A N 1.535 124.371 122.820 0.027 0.000 1.902 188 A HA 0.003 4.325 4.320 0.004 0.000 0.217 188 A C 0.869 178.482 177.584 0.047 0.000 1.181 188 A CA 2.013 54.062 52.037 0.020 0.000 0.623 188 A CB -1.052 17.951 19.000 0.004 0.000 0.818 188 A HN 0.504 nan 8.150 nan 0.000 0.443 189 V N -1.847 118.096 119.914 0.048 0.000 2.680 189 V HA 0.683 4.805 4.120 0.004 0.000 0.309 189 V C -0.023 176.108 176.094 0.060 0.000 1.052 189 V CA -0.434 61.898 62.300 0.053 0.000 0.908 189 V CB 1.278 33.125 31.823 0.039 0.000 1.001 189 V HN 0.586 nan 8.190 nan 0.000 0.431 190 S N 3.623 119.363 115.700 0.066 0.000 2.655 190 S HA 0.667 5.140 4.470 0.004 0.000 0.265 190 S C 1.430 176.068 174.600 0.062 0.000 1.240 190 S CA 0.036 58.276 58.200 0.066 0.000 0.986 190 S CB 1.335 64.574 63.200 0.066 0.000 0.985 190 S HN 1.902 nan 8.310 nan 0.000 0.562 191 A N 0.890 123.746 122.820 0.061 0.000 1.933 191 A HA -0.077 4.246 4.320 0.004 0.000 0.218 191 A C 2.172 179.796 177.584 0.067 0.000 1.175 191 A CA 1.757 53.829 52.037 0.058 0.000 0.628 191 A CB -0.967 18.064 19.000 0.051 0.000 0.814 191 A HN 0.951 nan 8.150 nan 0.000 0.444 192 K N -0.371 120.072 120.400 0.072 0.000 2.057 192 K HA -0.213 4.109 4.320 0.004 0.000 0.207 192 K C 1.315 177.988 176.600 0.121 0.000 1.049 192 K CA 1.704 58.047 56.287 0.093 0.000 0.931 192 K CB -0.281 32.273 32.500 0.090 0.000 0.714 192 K HN 0.348 nan 8.250 nan 0.000 0.440 193 D N 0.748 121.206 120.400 0.096 0.000 2.116 193 D HA -0.182 4.460 4.640 0.004 0.000 0.193 193 D C 2.047 178.390 176.300 0.072 0.000 0.998 193 D CA 1.215 55.261 54.000 0.077 0.000 0.836 193 D CB -0.183 40.649 40.800 0.054 0.000 0.951 193 D HN 0.278 nan 8.370 nan 0.000 0.449 194 R N 0.269 120.811 120.500 0.070 0.000 2.105 194 R HA -0.096 4.246 4.340 0.004 0.000 0.239 194 R C 2.397 178.754 176.300 0.094 0.000 1.135 194 R CA 0.737 56.876 56.100 0.066 0.000 0.967 194 R CB -0.417 29.919 30.300 0.059 0.000 0.861 194 R HN 0.126 nan 8.270 nan 0.000 0.442 195 V N 1.362 121.351 119.914 0.126 0.000 2.379 195 V HA -0.193 3.929 4.120 0.004 0.000 0.245 195 V C 1.481 177.747 176.094 0.287 0.000 1.044 195 V CA 1.827 64.239 62.300 0.187 0.000 1.036 195 V CB -0.332 31.587 31.823 0.159 0.000 0.664 195 V HN 0.252 nan 8.190 nan 0.000 0.453 196 D N 0.080 120.641 120.400 0.268 0.000 2.178 196 D HA -0.082 4.560 4.640 0.004 0.000 0.202 196 D C 2.103 178.419 176.300 0.026 0.000 0.974 196 D CA 1.015 55.151 54.000 0.227 0.000 0.841 196 D CB -0.144 40.787 40.800 0.219 0.000 0.953 196 D HN 0.341 nan 8.370 nan 0.000 0.478 197 L N 0.213 121.442 121.223 0.009 0.000 2.093 197 L HA -0.160 4.182 4.340 0.004 0.000 0.208 197 L C 2.451 179.314 176.870 -0.012 0.000 1.085 197 L CA 0.808 55.620 54.840 -0.046 0.000 0.755 197 L CB -0.237 41.803 42.059 -0.032 0.000 0.904 197 L HN -0.074 nan 8.230 nan 0.000 0.435 198 Q N -0.267 119.568 119.800 0.060 0.000 2.079 198 Q HA -0.209 4.133 4.340 0.004 0.000 0.200 198 Q C 1.985 178.044 176.000 0.099 0.000 0.974 198 Q CA 1.701 57.549 55.803 0.075 0.000 0.840 198 Q CB -0.399 28.401 28.738 0.103 0.000 0.898 198 Q HN 0.431 nan 8.270 nan 0.000 0.430 199 F N -0.351 119.590 119.950 -0.014 0.000 2.134 199 F HA -0.020 4.509 4.527 0.004 0.000 0.299 199 F C 1.842 177.581 175.800 -0.100 0.000 1.097 199 F CA 1.852 59.821 58.000 -0.052 0.000 1.264 199 F CB -0.672 38.201 39.000 -0.212 0.000 1.001 199 F HN 0.116 nan 8.300 nan 0.000 0.479 200 G N 0.037 108.711 108.800 -0.210 0.000 2.422 200 G HA2 -0.194 3.769 3.960 0.004 0.000 0.218 200 G HA3 -0.194 3.769 3.960 0.004 0.000 0.218 200 G C 1.734 176.472 174.900 -0.270 0.000 1.146 200 G CA 1.171 46.069 45.100 -0.336 0.000 0.769 200 G HN 0.353 nan 8.290 nan 0.000 0.547 201 V N 0.772 120.583 119.914 -0.173 0.000 2.295 201 V HA -0.184 3.939 4.120 0.004 0.000 0.246 201 V C 2.646 178.657 176.094 -0.138 0.000 1.049 201 V CA 2.253 64.476 62.300 -0.127 0.000 1.024 201 V CB -0.592 31.189 31.823 -0.070 0.000 0.648 201 V HN 0.459 nan 8.190 nan 0.000 0.447 202 E N -0.277 119.836 120.200 -0.144 0.000 2.110 202 E HA -0.212 4.140 4.350 0.004 0.000 0.193 202 E C 2.029 178.506 176.600 -0.204 0.000 0.988 202 E CA 0.979 57.299 56.400 -0.132 0.000 0.804 202 E CB -0.091 29.563 29.700 -0.077 0.000 0.745 202 E HN 0.504 nan 8.360 nan 0.000 0.458 203 Q N -0.626 118.960 119.800 -0.357 0.000 2.320 203 Q HA 0.098 4.440 4.340 0.004 0.000 0.201 203 Q C 0.702 176.560 176.000 -0.236 0.000 0.910 203 Q CA 0.601 56.192 55.803 -0.353 0.000 0.946 203 Q CB 0.961 29.328 28.738 -0.620 0.000 1.062 203 Q HN 0.376 nan 8.270 nan 0.000 0.503 204 G N 1.374 110.059 108.800 -0.192 0.000 2.246 204 G HA2 -0.271 3.691 3.960 0.004 0.000 0.273 204 G HA3 -0.271 3.691 3.960 0.004 0.000 0.273 204 G C 0.386 175.198 174.900 -0.147 0.000 1.055 204 G CA 0.383 45.397 45.100 -0.143 0.000 0.851 204 G HN 0.361 nan 8.290 nan 0.000 0.500 205 V N -2.913 116.894 119.914 -0.179 0.000 2.963 205 V HA 0.428 4.550 4.120 0.004 0.000 0.306 205 V C 1.191 177.200 176.094 -0.141 0.000 1.077 205 V CA 0.523 62.718 62.300 -0.174 0.000 1.124 205 V CB 1.159 32.849 31.823 -0.223 0.000 0.987 205 V HN 0.172 nan 8.190 nan 0.000 0.487 206 D N 3.071 123.392 120.400 -0.131 0.000 2.249 206 D HA 0.136 4.778 4.640 0.004 0.000 0.205 206 D C 0.677 176.924 176.300 -0.089 0.000 0.962 206 D CA 1.650 55.593 54.000 -0.096 0.000 0.860 206 D CB 0.339 41.093 40.800 -0.076 0.000 0.955 206 D HN 0.838 nan 8.370 nan 0.000 0.505 207 M N -0.971 118.549 119.600 -0.134 0.000 2.643 207 M HA 0.387 4.870 4.480 0.004 0.000 0.276 207 M C -2.043 174.136 176.300 -0.202 0.000 1.200 207 M CA -0.869 54.367 55.300 -0.107 0.000 0.863 207 M CB 2.458 35.045 32.600 -0.022 0.000 1.711 207 M HN -0.415 nan 8.290 nan 0.000 0.492 208 I N 2.561 123.067 120.570 -0.107 0.000 2.404 208 I HA 0.463 4.635 4.170 0.004 0.000 0.293 208 I C -1.193 174.984 176.117 0.101 0.000 0.992 208 I CA -0.657 60.574 61.300 -0.115 0.000 1.149 208 I CB 1.363 39.324 38.000 -0.065 0.000 1.315 208 I HN 0.584 nan 8.210 nan 0.000 0.446 209 F N 4.663 124.580 119.950 -0.055 0.000 2.335 209 F HA 0.478 5.007 4.527 0.004 0.000 0.365 209 F C 0.846 176.631 175.800 -0.025 0.000 1.122 209 F CA -1.504 56.479 58.000 -0.029 0.000 1.151 209 F CB 0.470 39.461 39.000 -0.016 0.000 1.282 209 F HN 0.455 nan 8.300 nan 0.000 0.513 210 A N 2.850 125.765 122.820 0.159 0.000 2.302 210 A HA 0.505 4.827 4.320 0.004 0.000 0.295 210 A C 0.515 178.154 177.584 0.092 0.000 1.235 210 A CA -0.339 51.751 52.037 0.087 0.000 0.876 210 A CB 0.028 19.059 19.000 0.053 0.000 1.133 210 A HN 0.577 nan 8.150 nan 0.000 0.533 211 S N 1.427 117.189 115.700 0.103 0.000 2.572 211 S HA 0.357 4.830 4.470 0.004 0.000 0.279 211 S C 0.246 174.970 174.600 0.207 0.000 1.341 211 S CA 0.136 58.416 58.200 0.133 0.000 1.043 211 S CB -0.148 63.117 63.200 0.109 0.000 0.887 211 S HN 1.267 nan 8.310 nan 0.000 0.516 212 F N 1.048 120.990 119.950 -0.012 0.000 3.074 212 F HA -0.164 4.365 4.527 0.004 0.000 0.287 212 F C -0.452 175.326 175.800 -0.038 0.000 0.932 212 F CA -0.256 57.727 58.000 -0.029 0.000 0.995 212 F CB -1.384 37.597 39.000 -0.032 0.000 0.966 212 F HN 0.396 nan 8.300 nan 0.000 0.721 213 I N 1.558 122.102 120.570 -0.044 0.000 2.471 213 I HA 0.079 4.252 4.170 0.004 0.000 0.286 213 I C 1.441 177.422 176.117 -0.226 0.000 1.079 213 I CA 0.359 61.585 61.300 -0.122 0.000 1.398 213 I CB 1.263 39.230 38.000 -0.054 0.000 1.403 213 I HN 0.305 nan 8.210 nan 0.000 0.530 214 R N 2.884 123.218 120.500 -0.276 0.000 2.369 214 R HA 0.132 4.474 4.340 0.004 0.000 0.210 214 R C -0.010 176.167 176.300 -0.206 0.000 0.881 214 R CA 0.152 56.059 56.100 -0.321 0.000 1.031 214 R CB 0.636 30.659 30.300 -0.461 0.000 1.184 214 R HN 0.809 nan 8.270 nan 0.000 0.581 215 S N -2.118 113.492 115.700 -0.149 0.000 2.588 215 S HA 0.528 5.000 4.470 0.004 0.000 0.269 215 S C 0.414 174.969 174.600 -0.076 0.000 1.157 215 S CA -0.444 57.694 58.200 -0.103 0.000 0.824 215 S CB 1.564 64.708 63.200 -0.093 0.000 1.126 215 S HN -0.007 nan 8.310 nan 0.000 0.464 216 A N 0.783 123.569 122.820 -0.058 0.000 1.933 216 A HA -0.075 4.248 4.320 0.004 0.000 0.218 216 A C 1.929 179.491 177.584 -0.037 0.000 1.175 216 A CA 1.830 53.841 52.037 -0.044 0.000 0.628 216 A CB -1.045 17.933 19.000 -0.037 0.000 0.814 216 A HN 0.962 nan 8.150 nan 0.000 0.444 217 E N -0.010 120.168 120.200 -0.037 0.000 2.153 217 E HA -0.253 4.099 4.350 0.004 0.000 0.194 217 E C 1.948 178.531 176.600 -0.028 0.000 0.988 217 E CA 1.343 57.726 56.400 -0.029 0.000 0.811 217 E CB -0.200 29.484 29.700 -0.026 0.000 0.746 217 E HN 0.790 nan 8.360 nan 0.000 0.466 218 Q N 0.036 119.812 119.800 -0.039 0.000 2.291 218 Q HA -0.099 4.244 4.340 0.004 0.000 0.205 218 Q C 2.264 178.249 176.000 -0.024 0.000 0.970 218 Q CA 1.153 56.935 55.803 -0.034 0.000 0.876 218 Q CB 0.180 28.885 28.738 -0.054 0.000 0.935 218 Q HN 0.210 nan 8.270 nan 0.000 0.455 219 V N 0.326 120.224 119.914 -0.026 0.000 2.307 219 V HA -0.181 3.941 4.120 0.004 0.000 0.245 219 V C 2.267 178.354 176.094 -0.012 0.000 1.045 219 V CA 1.967 64.257 62.300 -0.018 0.000 1.024 219 V CB -1.178 30.634 31.823 -0.019 0.000 0.651 219 V HN 0.503 nan 8.190 nan 0.000 0.449 220 G N -0.136 108.656 108.800 -0.013 0.000 2.450 220 G HA2 -0.246 3.716 3.960 0.004 0.000 0.220 220 G HA3 -0.246 3.716 3.960 0.004 0.000 0.220 220 G C 1.203 176.099 174.900 -0.006 0.000 1.130 220 G CA 1.057 46.151 45.100 -0.010 0.000 0.760 220 G HN 0.516 nan 8.290 nan 0.000 0.557 221 D N 0.293 120.690 120.400 -0.006 0.000 2.117 221 D HA -0.074 4.568 4.640 0.004 0.000 0.198 221 D C 2.768 179.069 176.300 0.002 0.000 0.982 221 D CA 0.594 54.594 54.000 -0.000 0.000 0.828 221 D CB -0.505 40.296 40.800 0.002 0.000 0.967 221 D HN 0.196 nan 8.370 nan 0.000 0.464 222 V N 1.112 121.026 119.914 -0.000 0.000 2.332 222 V HA -0.279 3.843 4.120 0.004 0.000 0.248 222 V C 2.562 178.653 176.094 -0.004 0.000 1.055 222 V CA 1.798 64.098 62.300 0.000 0.000 1.038 222 V CB -0.433 31.391 31.823 0.000 0.000 0.651 222 V HN 0.076 nan 8.190 nan 0.000 0.450 223 R N 0.613 121.110 120.500 -0.005 0.000 2.070 223 R HA -0.171 4.171 4.340 0.004 0.000 0.233 223 R C 2.295 178.592 176.300 -0.005 0.000 1.137 223 R CA 1.826 57.922 56.100 -0.007 0.000 0.945 223 R CB -0.393 29.903 30.300 -0.007 0.000 0.845 223 R HN 0.459 nan 8.270 nan 0.000 0.430 224 K N -0.128 120.271 120.400 -0.002 0.000 2.044 224 K HA -0.165 4.158 4.320 0.004 0.000 0.210 224 K C 2.094 178.696 176.600 0.004 0.000 1.049 224 K CA 1.652 57.940 56.287 0.001 0.000 0.927 224 K CB -0.344 32.158 32.500 0.004 0.000 0.713 224 K HN 0.324 nan 8.250 nan 0.000 0.443 225 A N 1.159 123.982 122.820 0.005 0.000 2.024 225 A HA -0.140 4.182 4.320 0.004 0.000 0.220 225 A C 2.022 179.608 177.584 0.002 0.000 1.164 225 A CA 1.313 53.355 52.037 0.008 0.000 0.643 225 A CB -0.517 18.489 19.000 0.011 0.000 0.806 225 A HN 0.199 nan 8.150 nan 0.000 0.451 226 L N -1.581 119.638 121.223 -0.007 0.000 2.341 226 L HA 0.228 4.570 4.340 0.004 0.000 0.214 226 L C 1.433 178.296 176.870 -0.011 0.000 1.115 226 L CA 0.433 55.263 54.840 -0.017 0.000 0.820 226 L CB -0.693 41.350 42.059 -0.027 0.000 0.944 226 L HN 0.638 nan 8.230 nan 0.000 0.452 227 G N -0.079 108.718 108.800 -0.005 0.000 2.829 227 G HA2 -0.213 3.749 3.960 0.004 0.000 0.628 227 G HA3 -0.213 3.749 3.960 0.004 0.000 0.628 227 G C -2.081 172.816 174.900 -0.005 0.000 1.412 227 G CA -0.375 44.724 45.100 -0.002 0.000 0.864 227 G HN 0.042 nan 8.290 nan 0.000 0.544 228 P HA -0.008 nan 4.420 nan 0.000 0.216 228 P C 1.572 178.868 177.300 -0.007 0.000 1.150 228 P CA 1.640 64.738 63.100 -0.003 0.000 0.837 228 P CB 0.009 31.709 31.700 -0.000 0.000 0.786 229 K N -0.934 119.461 120.400 -0.009 0.000 2.504 229 K HA 0.077 4.400 4.320 0.004 0.000 0.195 229 K C 1.691 178.277 176.600 -0.023 0.000 1.036 229 K CA 0.897 57.176 56.287 -0.014 0.000 0.984 229 K CB -0.457 32.034 32.500 -0.014 0.000 0.788 229 K HN 0.165 nan 8.250 nan 0.000 0.488 230 G N 1.280 110.066 108.800 -0.024 0.000 3.502 230 G HA2 -0.053 3.909 3.960 0.004 0.000 0.267 230 G HA3 -0.053 3.909 3.960 0.004 0.000 0.267 230 G C 0.999 175.884 174.900 -0.026 0.000 1.090 230 G CA -0.455 44.626 45.100 -0.033 0.000 0.795 230 G HN 0.233 nan 8.290 nan 0.000 0.535 231 R N -0.365 120.124 120.500 -0.018 0.000 2.189 231 R HA 0.058 4.401 4.340 0.004 0.000 0.218 231 R C 0.312 176.605 176.300 -0.011 0.000 1.074 231 R CA 1.065 57.158 56.100 -0.012 0.000 0.991 231 R CB 0.006 30.302 30.300 -0.007 0.000 0.883 231 R HN -0.004 nan 8.270 nan 0.000 0.457 232 D N 0.912 121.303 120.400 -0.014 0.000 2.349 232 D HA 0.201 4.843 4.640 0.004 0.000 0.214 232 D C 0.386 176.675 176.300 -0.019 0.000 1.063 232 D CA 0.094 54.087 54.000 -0.012 0.000 0.847 232 D CB 0.301 41.095 40.800 -0.010 0.000 0.933 232 D HN 0.241 nan 8.370 nan 0.000 0.513 233 I N 1.222 121.775 120.570 -0.028 0.000 2.474 233 I HA 0.084 4.256 4.170 0.004 0.000 0.287 233 I C 0.700 176.804 176.117 -0.022 0.000 1.048 233 I CA -0.257 61.020 61.300 -0.038 0.000 1.383 233 I CB 0.838 38.804 38.000 -0.057 0.000 1.412 233 I HN -0.345 nan 8.210 nan 0.000 0.531 234 M N 6.601 126.193 119.600 -0.013 0.000 2.211 234 M HA 0.372 4.854 4.480 0.004 0.000 0.356 234 M C -0.490 175.824 176.300 0.022 0.000 1.216 234 M CA -0.009 55.298 55.300 0.012 0.000 1.134 234 M CB 0.930 33.549 32.600 0.033 0.000 1.564 234 M HN 0.374 nan 8.290 nan 0.000 0.463 235 I N 4.550 125.136 120.570 0.027 0.000 2.328 235 I HA 0.296 4.469 4.170 0.004 0.000 0.287 235 I C -0.595 175.559 176.117 0.062 0.000 1.012 235 I CA -0.571 60.753 61.300 0.040 0.000 1.195 235 I CB 0.785 38.795 38.000 0.017 0.000 1.350 235 I HN 0.462 nan 8.210 nan 0.000 0.464 236 I N 5.836 126.479 120.570 0.121 0.000 2.321 236 I HA 0.223 4.395 4.170 0.004 0.000 0.291 236 I C 0.009 176.161 176.117 0.058 0.000 0.998 236 I CA -0.518 60.838 61.300 0.093 0.000 1.227 236 I CB 1.157 39.245 38.000 0.148 0.000 1.368 236 I HN 0.525 nan 8.210 nan 0.000 0.466 237 C N 6.376 125.680 119.300 0.007 0.000 2.415 237 C HA 0.294 4.757 4.460 0.004 0.000 0.369 237 C C 0.881 175.858 174.990 -0.022 0.000 1.279 237 C CA -0.889 58.129 59.018 -0.001 0.000 1.886 237 C CB -0.297 27.433 27.740 -0.015 0.000 2.468 237 C HN 0.609 nan 8.230 nan 0.000 0.553 238 K N 3.356 123.757 120.400 0.002 0.000 2.276 238 K HA 0.463 4.785 4.320 0.004 0.000 0.285 238 K C -0.422 176.184 176.600 0.011 0.000 1.062 238 K CA -0.159 56.126 56.287 -0.003 0.000 0.918 238 K CB 0.585 33.105 32.500 0.034 0.000 1.055 238 K HN 0.487 nan 8.250 nan 0.000 0.477 239 I N 3.802 124.369 120.570 -0.005 0.000 2.312 239 I HA 0.108 4.280 4.170 0.004 0.000 0.290 239 I C 0.547 176.680 176.117 0.028 0.000 1.008 239 I CA 0.079 61.376 61.300 -0.005 0.000 1.226 239 I CB 1.070 39.056 38.000 -0.023 0.000 1.371 239 I HN 0.784 nan 8.210 nan 0.000 0.468 240 E N 4.494 124.734 120.200 0.066 0.000 2.676 240 E HA 0.097 4.449 4.350 0.004 0.000 0.225 240 E C -0.074 176.611 176.600 0.143 0.000 0.944 240 E CA -0.203 56.272 56.400 0.124 0.000 1.156 240 E CB 0.781 30.604 29.700 0.205 0.000 1.117 240 E HN 0.728 nan 8.360 nan 0.000 0.523 241 N N -0.237 118.508 118.700 0.075 0.000 3.243 241 N HA -0.013 4.729 4.740 0.004 0.000 0.280 241 N C 0.658 176.163 175.510 -0.008 0.000 1.545 241 N CA -0.402 52.694 53.050 0.076 0.000 0.854 241 N CB 0.319 38.879 38.487 0.123 0.000 1.612 241 N HN -0.020 nan 8.380 nan 0.000 0.577 242 H N -1.335 117.737 119.070 0.004 0.000 2.421 242 H HA 0.033 4.591 4.556 0.004 0.000 0.298 242 H C 1.268 176.577 175.328 -0.033 0.000 1.087 242 H CA 1.863 57.903 56.048 -0.013 0.000 1.330 242 H CB -0.095 29.660 29.762 -0.012 0.000 1.388 242 H HN 0.580 nan 8.280 nan 0.000 0.526 243 Q N 0.536 119.917 119.800 -0.698 0.000 2.079 243 Q HA -0.040 4.303 4.340 0.004 0.000 0.200 243 Q C 2.798 178.657 176.000 -0.235 0.000 0.974 243 Q CA 1.106 56.645 55.803 -0.440 0.000 0.840 243 Q CB -0.186 28.250 28.738 -0.503 0.000 0.898 243 Q HN 0.707 nan 8.270 nan 0.000 0.430 244 G N 0.327 108.992 108.800 -0.225 0.000 2.418 244 G HA2 -0.233 3.730 3.960 0.004 0.000 0.217 244 G HA3 -0.233 3.730 3.960 0.004 0.000 0.217 244 G C 1.513 176.364 174.900 -0.082 0.000 1.158 244 G CA 0.963 45.979 45.100 -0.140 0.000 0.771 244 G HN 0.201 nan 8.290 nan 0.000 0.545 245 V N 0.478 120.359 119.914 -0.055 0.000 2.261 245 V HA -0.227 3.895 4.120 0.004 0.000 0.246 245 V C 2.785 178.867 176.094 -0.019 0.000 1.047 245 V CA 2.295 64.583 62.300 -0.020 0.000 1.015 245 V CB -0.558 31.272 31.823 0.011 0.000 0.642 245 V HN 0.391 nan 8.190 nan 0.000 0.446 246 Q N 0.794 120.585 119.800 -0.015 0.000 2.096 246 Q HA -0.169 4.173 4.340 0.004 0.000 0.204 246 Q C 1.719 177.703 176.000 -0.027 0.000 0.982 246 Q CA 1.839 57.638 55.803 -0.008 0.000 0.850 246 Q CB -0.362 28.386 28.738 0.017 0.000 0.901 246 Q HN 0.636 nan 8.270 nan 0.000 0.422 247 N N -0.186 118.484 118.700 -0.049 0.000 2.314 247 N HA -0.009 4.733 4.740 0.004 0.000 0.200 247 N C 1.041 176.522 175.510 -0.048 0.000 1.135 247 N CA 0.061 53.080 53.050 -0.052 0.000 0.835 247 N CB 0.072 38.516 38.487 -0.071 0.000 0.989 247 N HN 0.248 nan 8.380 nan 0.000 0.478 248 I N 1.737 122.282 120.570 -0.042 0.000 2.236 248 I HA -0.302 3.871 4.170 0.004 0.000 0.249 248 I C 1.372 177.468 176.117 -0.034 0.000 1.102 248 I CA 1.663 62.940 61.300 -0.037 0.000 1.365 248 I CB -0.023 37.959 38.000 -0.030 0.000 1.051 248 I HN 0.020 nan 8.210 nan 0.000 0.420 249 D N -0.278 120.104 120.400 -0.031 0.000 2.097 249 D HA -0.149 4.494 4.640 0.004 0.000 0.195 249 D C 2.440 178.721 176.300 -0.031 0.000 0.989 249 D CA 1.859 55.841 54.000 -0.030 0.000 0.827 249 D CB -0.386 40.397 40.800 -0.029 0.000 0.966 249 D HN 0.536 nan 8.370 nan 0.000 0.456 250 S N 0.075 115.755 115.700 -0.033 0.000 2.414 250 S HA -0.012 4.460 4.470 0.004 0.000 0.227 250 S C 2.276 176.856 174.600 -0.034 0.000 1.022 250 S CA 0.144 58.325 58.200 -0.033 0.000 0.958 250 S CB -0.453 62.727 63.200 -0.034 0.000 0.797 250 S HN 0.198 nan 8.310 nan 0.000 0.493 251 I N 1.639 122.186 120.570 -0.039 0.000 2.179 251 I HA -0.144 4.028 4.170 0.004 0.000 0.242 251 I C 2.434 178.532 176.117 -0.032 0.000 1.088 251 I CA 1.367 62.643 61.300 -0.039 0.000 1.357 251 I CB -0.455 37.516 38.000 -0.048 0.000 1.051 251 I HN 0.250 nan 8.210 nan 0.000 0.409 252 I N 0.649 121.200 120.570 -0.031 0.000 2.151 252 I HA -0.353 3.819 4.170 0.004 0.000 0.243 252 I C 2.615 178.717 176.117 -0.025 0.000 1.080 252 I CA 1.690 62.974 61.300 -0.027 0.000 1.339 252 I CB -0.363 37.621 38.000 -0.027 0.000 1.039 252 I HN 0.290 nan 8.210 nan 0.000 0.409 253 E N 0.732 120.916 120.200 -0.026 0.000 2.070 253 E HA -0.263 4.089 4.350 0.004 0.000 0.197 253 E C 1.978 178.565 176.600 -0.022 0.000 1.004 253 E CA 1.557 57.942 56.400 -0.025 0.000 0.805 253 E CB 0.137 29.821 29.700 -0.027 0.000 0.744 253 E HN 0.374 nan 8.360 nan 0.000 0.451 254 E N 0.323 120.510 120.200 -0.022 0.000 2.299 254 E HA -0.016 4.336 4.350 0.004 0.000 0.193 254 E C 1.081 177.673 176.600 -0.015 0.000 0.998 254 E CA 0.559 56.948 56.400 -0.019 0.000 0.851 254 E CB 0.113 29.801 29.700 -0.021 0.000 0.795 254 E HN 0.243 nan 8.360 nan 0.000 0.492 255 S N 0.593 116.284 115.700 -0.015 0.000 2.655 255 S HA 0.174 4.646 4.470 0.004 0.000 0.265 255 S C 0.553 175.150 174.600 -0.004 0.000 1.240 255 S CA -0.576 57.619 58.200 -0.009 0.000 0.986 255 S CB 1.215 64.408 63.200 -0.012 0.000 0.985 255 S HN -0.154 nan 8.310 nan 0.000 0.562 256 D N 0.059 120.462 120.400 0.004 0.000 2.398 256 D HA 0.368 5.010 4.640 0.004 0.000 0.210 256 D C 0.681 176.986 176.300 0.008 0.000 1.094 256 D CA 0.599 54.604 54.000 0.008 0.000 0.839 256 D CB 0.588 41.399 40.800 0.017 0.000 0.963 256 D HN 0.816 nan 8.370 nan 0.000 0.506 257 G N 0.326 109.126 108.800 0.000 0.000 2.321 257 G HA2 0.291 4.253 3.960 0.004 0.000 0.298 257 G HA3 0.291 4.253 3.960 0.004 0.000 0.298 257 G C -1.940 172.942 174.900 -0.029 0.000 1.385 257 G CA -0.759 44.334 45.100 -0.012 0.000 0.856 257 G HN -0.055 nan 8.290 nan 0.000 0.584 258 I N 0.739 121.277 120.570 -0.054 0.000 2.582 258 I HA 0.498 4.670 4.170 0.004 0.000 0.292 258 I C -0.179 175.866 176.117 -0.120 0.000 1.066 258 I CA -0.678 60.580 61.300 -0.070 0.000 1.053 258 I CB 1.976 39.946 38.000 -0.050 0.000 1.241 258 I HN 0.686 nan 8.210 nan 0.000 0.421 259 M N 6.209 125.722 119.600 -0.145 0.000 2.129 259 M HA 0.424 4.907 4.480 0.004 0.000 0.348 259 M C -1.293 174.946 176.300 -0.101 0.000 1.116 259 M CA -0.641 54.551 55.300 -0.179 0.000 1.022 259 M CB 1.330 33.759 32.600 -0.284 0.000 1.599 259 M HN 0.292 nan 8.290 nan 0.000 0.449 260 V N 5.418 125.281 119.914 -0.084 0.000 2.339 260 V HA 0.330 4.452 4.120 0.004 0.000 0.261 260 V C 0.439 176.510 176.094 -0.039 0.000 1.058 260 V CA -0.531 61.742 62.300 -0.046 0.000 0.897 260 V CB 0.327 32.130 31.823 -0.033 0.000 1.052 260 V HN 0.893 nan 8.190 nan 0.000 0.480 261 A N 5.275 128.082 122.820 -0.021 0.000 2.798 261 A HA 0.451 4.773 4.320 0.004 0.000 0.316 261 A C 1.310 178.899 177.584 0.009 0.000 1.506 261 A CA -0.484 51.549 52.037 -0.006 0.000 1.162 261 A CB -0.125 18.882 19.000 0.011 0.000 1.138 261 A HN 0.842 nan 8.150 nan 0.000 0.532 262 R N 1.641 122.144 120.500 0.005 0.000 2.096 262 R HA -0.090 4.252 4.340 0.004 0.000 0.235 262 R C 2.242 178.554 176.300 0.021 0.000 1.127 262 R CA 1.939 58.046 56.100 0.012 0.000 0.968 262 R CB -0.203 30.102 30.300 0.007 0.000 0.861 262 R HN 0.666 nan 8.270 nan 0.000 0.440 263 G N 0.496 109.308 108.800 0.021 0.000 2.394 263 G HA2 -0.220 3.742 3.960 0.004 0.000 0.215 263 G HA3 -0.220 3.742 3.960 0.004 0.000 0.215 263 G C 0.632 175.552 174.900 0.032 0.000 1.165 263 G CA 0.938 46.053 45.100 0.025 0.000 0.784 263 G HN 0.278 nan 8.290 nan 0.000 0.535 264 D N 0.616 121.037 120.400 0.035 0.000 2.097 264 D HA -0.062 4.581 4.640 0.004 0.000 0.197 264 D C 2.460 178.797 176.300 0.062 0.000 0.984 264 D CA 0.437 54.463 54.000 0.044 0.000 0.826 264 D CB -0.203 40.623 40.800 0.043 0.000 0.973 264 D HN 0.258 nan 8.370 nan 0.000 0.460 265 L N 0.719 121.978 121.223 0.059 0.000 2.043 265 L HA -0.116 4.226 4.340 0.004 0.000 0.212 265 L C 2.521 179.432 176.870 0.068 0.000 1.075 265 L CA 1.469 56.348 54.840 0.066 0.000 0.752 265 L CB -0.725 41.362 42.059 0.048 0.000 0.891 265 L HN 0.183 nan 8.230 nan 0.000 0.432 266 G N -1.078 107.753 108.800 0.052 0.000 2.559 266 G HA2 -0.109 3.853 3.960 0.004 0.000 0.216 266 G HA3 -0.109 3.853 3.960 0.004 0.000 0.216 266 G C 1.509 176.446 174.900 0.062 0.000 1.126 266 G CA 0.563 45.691 45.100 0.047 0.000 0.778 266 G HN 0.218 nan 8.290 nan 0.000 0.543 267 V N 0.321 120.284 119.914 0.083 0.000 2.379 267 V HA -0.102 4.020 4.120 0.004 0.000 0.245 267 V C 2.511 178.749 176.094 0.240 0.000 1.044 267 V CA 2.045 64.419 62.300 0.125 0.000 1.036 267 V CB -0.200 31.693 31.823 0.117 0.000 0.664 267 V HN 0.472 nan 8.190 nan 0.000 0.453 268 E N -0.794 119.517 120.200 0.185 0.000 2.307 268 E HA 0.252 4.604 4.350 0.004 0.000 0.195 268 E C 0.267 176.945 176.600 0.130 0.000 0.975 268 E CA 0.234 56.734 56.400 0.168 0.000 0.878 268 E CB 0.547 30.306 29.700 0.099 0.000 0.845 268 E HN 0.468 nan 8.360 nan 0.000 0.488 269 I N 1.991 122.621 120.570 0.100 0.000 2.509 269 I HA 0.263 4.435 4.170 0.004 0.000 0.293 269 I C -2.454 173.692 176.117 0.048 0.000 1.020 269 I CA -2.891 58.446 61.300 0.062 0.000 1.088 269 I CB 1.817 39.852 38.000 0.057 0.000 1.267 269 I HN -0.269 nan 8.210 nan 0.000 0.430 270 P HA -0.041 nan 4.420 nan 0.000 0.264 270 P C 0.376 177.685 177.300 0.015 0.000 1.179 270 P CA 0.138 63.247 63.100 0.015 0.000 0.763 270 P CB 0.729 32.431 31.700 0.005 0.000 0.806 271 A N 4.202 127.028 122.820 0.009 0.000 1.908 271 A HA -0.226 4.096 4.320 0.004 0.000 0.218 271 A C 1.948 179.538 177.584 0.009 0.000 1.181 271 A CA 1.737 53.779 52.037 0.010 0.000 0.627 271 A CB -0.995 18.008 19.000 0.004 0.000 0.818 271 A HN 0.687 nan 8.150 nan 0.000 0.445 272 E N 0.962 121.166 120.200 0.006 0.000 2.118 272 E HA -0.259 4.094 4.350 0.004 0.000 0.195 272 E C 1.643 178.247 176.600 0.008 0.000 0.992 272 E CA 1.744 58.148 56.400 0.006 0.000 0.804 272 E CB -0.534 29.167 29.700 0.003 0.000 0.741 272 E HN 0.676 nan 8.360 nan 0.000 0.458 273 K N 0.612 121.018 120.400 0.009 0.000 2.097 273 K HA -0.016 4.306 4.320 0.004 0.000 0.205 273 K C 2.387 178.996 176.600 0.015 0.000 1.050 273 K CA 1.226 57.520 56.287 0.011 0.000 0.938 273 K CB -0.045 32.463 32.500 0.013 0.000 0.718 273 K HN -0.004 nan 8.250 nan 0.000 0.442 274 V N 1.213 121.137 119.914 0.017 0.000 2.407 274 V HA -0.218 3.904 4.120 0.004 0.000 0.248 274 V C 2.291 178.394 176.094 0.015 0.000 1.055 274 V CA 1.377 63.688 62.300 0.019 0.000 1.049 274 V CB -0.388 31.448 31.823 0.021 0.000 0.662 274 V HN 0.065 nan 8.190 nan 0.000 0.455 275 V N -0.018 119.904 119.914 0.013 0.000 2.278 275 V HA -0.276 3.846 4.120 0.004 0.000 0.251 275 V C 2.388 178.491 176.094 0.014 0.000 1.062 275 V CA 2.273 64.581 62.300 0.014 0.000 1.038 275 V CB -0.583 31.249 31.823 0.014 0.000 0.646 275 V HN 0.438 nan 8.190 nan 0.000 0.447 276 V N -0.100 119.821 119.914 0.011 0.000 2.407 276 V HA -0.137 3.985 4.120 0.004 0.000 0.245 276 V C 2.656 178.755 176.094 0.008 0.000 1.041 276 V CA 1.649 63.954 62.300 0.008 0.000 1.040 276 V CB -1.027 30.799 31.823 0.005 0.000 0.671 276 V HN 0.545 nan 8.190 nan 0.000 0.455 277 A N -0.351 122.475 122.820 0.009 0.000 1.940 277 A HA -0.325 3.997 4.320 0.004 0.000 0.219 277 A C 2.260 179.848 177.584 0.006 0.000 1.176 277 A CA 2.176 54.218 52.037 0.008 0.000 0.631 277 A CB -0.588 18.419 19.000 0.012 0.000 0.814 277 A HN 0.625 nan 8.150 nan 0.000 0.446 278 Q N -0.189 119.616 119.800 0.008 0.000 2.096 278 Q HA -0.256 4.086 4.340 0.004 0.000 0.204 278 Q C 2.006 178.014 176.000 0.013 0.000 0.982 278 Q CA 2.122 57.930 55.803 0.007 0.000 0.850 278 Q CB -0.169 28.575 28.738 0.010 0.000 0.901 278 Q HN 0.678 nan 8.270 nan 0.000 0.422 279 K N 0.013 120.423 120.400 0.016 0.000 2.057 279 K HA -0.116 4.206 4.320 0.004 0.000 0.207 279 K C 2.094 178.701 176.600 0.010 0.000 1.049 279 K CA 1.555 57.854 56.287 0.020 0.000 0.931 279 K CB -0.086 32.422 32.500 0.014 0.000 0.714 279 K HN 0.285 nan 8.250 nan 0.000 0.440 280 I N 0.536 121.108 120.570 0.002 0.000 2.163 280 I HA -0.287 3.885 4.170 0.004 0.000 0.240 280 I C 1.992 178.106 176.117 -0.005 0.000 1.081 280 I CA 0.906 62.203 61.300 -0.005 0.000 1.353 280 I CB -0.211 37.785 38.000 -0.006 0.000 1.054 280 I HN 0.067 nan 8.210 nan 0.000 0.407 281 L N 0.409 121.629 121.223 -0.004 0.000 2.046 281 L HA -0.184 4.159 4.340 0.004 0.000 0.208 281 L C 2.338 179.205 176.870 -0.005 0.000 1.077 281 L CA 1.844 56.678 54.840 -0.009 0.000 0.747 281 L CB -0.597 41.454 42.059 -0.013 0.000 0.896 281 L HN 0.165 nan 8.230 nan 0.000 0.432 282 I N -1.559 119.015 120.570 0.006 0.000 2.179 282 I HA -0.304 3.868 4.170 0.004 0.000 0.242 282 I C 2.399 178.537 176.117 0.033 0.000 1.088 282 I CA 1.199 62.511 61.300 0.020 0.000 1.357 282 I CB -0.291 37.732 38.000 0.039 0.000 1.051 282 I HN 0.160 nan 8.210 nan 0.000 0.409 283 S N 0.442 116.159 115.700 0.029 0.000 2.382 283 S HA -0.185 4.287 4.470 0.004 0.000 0.228 283 S C 1.939 176.539 174.600 -0.001 0.000 1.027 283 S CA 1.268 59.479 58.200 0.018 0.000 0.991 283 S CB -0.182 63.010 63.200 -0.014 0.000 0.823 283 S HN 0.348 nan 8.310 nan 0.000 0.469 284 K N 0.357 120.751 120.400 -0.009 0.000 2.097 284 K HA -0.053 4.269 4.320 0.004 0.000 0.206 284 K C 2.304 178.893 176.600 -0.019 0.000 1.049 284 K CA 1.318 57.593 56.287 -0.019 0.000 0.933 284 K CB -0.349 32.139 32.500 -0.021 0.000 0.717 284 K HN 0.341 nan 8.250 nan 0.000 0.442 285 C N 0.969 120.262 119.300 -0.013 0.000 2.429 285 C HA -0.081 4.382 4.460 0.004 0.000 0.277 285 C C 2.156 177.138 174.990 -0.014 0.000 1.262 285 C CA 0.802 59.811 59.018 -0.015 0.000 1.733 285 C CB -1.250 26.482 27.740 -0.015 0.000 2.010 285 C HN 0.545 nan 8.230 nan 0.000 0.483 286 N N 0.614 119.319 118.700 0.007 0.000 2.104 286 N HA -0.141 4.602 4.740 0.004 0.000 0.190 286 N C 1.530 177.020 175.510 -0.033 0.000 1.024 286 N CA 1.371 54.432 53.050 0.018 0.000 0.853 286 N CB -0.147 38.407 38.487 0.112 0.000 1.008 286 N HN 0.312 nan 8.380 nan 0.000 0.424 287 V N 1.150 121.041 119.914 -0.037 0.000 2.427 287 V HA -0.128 3.994 4.120 0.004 0.000 0.248 287 V C 2.156 178.209 176.094 -0.069 0.000 1.051 287 V CA 1.668 63.928 62.300 -0.067 0.000 1.048 287 V CB -0.679 31.112 31.823 -0.052 0.000 0.666 287 V HN 0.354 nan 8.190 nan 0.000 0.456 288 A N -0.318 122.473 122.820 -0.048 0.000 2.209 288 A HA 0.307 4.629 4.320 0.004 0.000 0.212 288 A C 1.986 179.543 177.584 -0.045 0.000 1.158 288 A CA 1.013 53.025 52.037 -0.042 0.000 0.742 288 A CB -0.729 18.253 19.000 -0.031 0.000 0.790 288 A HN 1.241 nan 8.150 nan 0.000 0.472 289 G N -0.748 108.016 108.800 -0.060 0.000 2.198 289 G HA2 -0.264 3.698 3.960 0.004 0.000 0.260 289 G HA3 -0.264 3.698 3.960 0.004 0.000 0.260 289 G C 0.026 174.912 174.900 -0.024 0.000 1.025 289 G CA 0.721 45.789 45.100 -0.053 0.000 0.769 289 G HN 0.588 nan 8.290 nan 0.000 0.507 290 K N 0.737 121.123 120.400 -0.022 0.000 2.270 290 K HA 0.486 4.808 4.320 0.004 0.000 0.255 290 K C -2.406 174.185 176.600 -0.014 0.000 0.936 290 K CA -2.157 54.122 56.287 -0.014 0.000 0.809 290 K CB 2.583 35.074 32.500 -0.015 0.000 1.131 290 K HN -0.010 nan 8.250 nan 0.000 0.427 291 P HA 0.002 nan 4.420 nan 0.000 0.269 291 P C -0.887 176.394 177.300 -0.031 0.000 1.209 291 P CA -0.305 62.787 63.100 -0.014 0.000 0.776 291 P CB 0.889 32.588 31.700 -0.001 0.000 0.876 292 V N 4.410 124.301 119.914 -0.039 0.000 2.709 292 V HA 0.499 4.621 4.120 0.004 0.000 0.308 292 V C -0.744 175.308 176.094 -0.071 0.000 1.062 292 V CA -0.971 61.297 62.300 -0.054 0.000 0.901 292 V CB 1.586 33.389 31.823 -0.034 0.000 1.003 292 V HN 0.307 nan 8.190 nan 0.000 0.425 293 I N 6.337 126.842 120.570 -0.108 0.000 2.378 293 I HA 0.432 4.604 4.170 0.004 0.000 0.291 293 I C -0.190 175.862 176.117 -0.107 0.000 0.992 293 I CA -0.380 60.842 61.300 -0.130 0.000 1.154 293 I CB 1.605 39.459 38.000 -0.243 0.000 1.315 293 I HN 0.662 nan 8.210 nan 0.000 0.448 294 C N 6.890 126.143 119.300 -0.079 0.000 2.325 294 C HA 0.859 5.321 4.460 0.004 0.000 0.347 294 C C 0.420 175.374 174.990 -0.059 0.000 1.263 294 C CA -0.108 58.874 59.018 -0.059 0.000 1.806 294 C CB -0.958 26.756 27.740 -0.044 0.000 2.405 294 C HN 0.861 nan 8.230 nan 0.000 0.537 295 A N 4.891 127.679 122.820 -0.054 0.000 2.515 295 A HA 0.944 5.267 4.320 0.004 0.000 0.296 295 A C 0.044 177.617 177.584 -0.018 0.000 1.094 295 A CA 0.420 52.431 52.037 -0.043 0.000 0.718 295 A CB 1.015 19.973 19.000 -0.069 0.000 1.307 295 A HN 2.489 nan 8.150 nan 0.000 0.408 296 T N -0.611 113.942 114.554 -0.001 0.000 0.542 296 T HA -0.149 4.204 4.350 0.004 0.000 0.774 296 T C -0.038 174.666 174.700 0.008 0.000 0.992 296 T CA 1.122 63.229 62.100 0.011 0.000 4.076 296 T CB -1.762 67.116 68.868 0.016 0.000 2.303 296 T HN 2.289 nan 8.240 nan 0.000 0.398 297 Q N 1.774 121.582 119.800 0.013 0.000 2.452 297 Q HA -0.220 4.122 4.340 0.004 0.000 0.318 297 Q C 1.042 177.044 176.000 0.004 0.000 1.386 297 Q CA 1.199 57.009 55.803 0.012 0.000 0.872 297 Q CB -1.087 27.659 28.738 0.013 0.000 1.151 297 Q HN 0.769 nan 8.270 nan 0.000 0.417 298 M N -0.753 118.848 119.600 0.001 0.000 2.398 298 M HA 0.076 4.559 4.480 0.004 0.000 0.261 298 M C 1.077 177.370 176.300 -0.012 0.000 1.125 298 M CA 1.182 56.476 55.300 -0.011 0.000 1.183 298 M CB 0.377 32.966 32.600 -0.017 0.000 1.322 298 M HN 0.350 nan 8.290 nan 0.000 0.467 299 L N -0.023 121.199 121.223 -0.002 0.000 3.059 299 L HA 0.201 4.544 4.340 0.004 0.000 0.298 299 L C 1.265 178.145 176.870 0.017 0.000 1.304 299 L CA -0.149 54.696 54.840 0.009 0.000 0.855 299 L CB 0.550 42.619 42.059 0.017 0.000 1.266 299 L HN 0.246 nan 8.230 nan 0.000 0.572 300 E N 0.846 121.053 120.200 0.012 0.000 2.130 300 E HA -0.268 4.084 4.350 0.004 0.000 0.196 300 E C 2.056 178.660 176.600 0.006 0.000 0.998 300 E CA 1.886 58.290 56.400 0.006 0.000 0.806 300 E CB 0.294 30.003 29.700 0.016 0.000 0.738 300 E HN 0.580 nan 8.360 nan 0.000 0.459 301 S N -0.241 115.475 115.700 0.028 0.000 2.474 301 S HA -0.120 4.352 4.470 0.004 0.000 0.235 301 S C 1.796 176.425 174.600 0.048 0.000 0.997 301 S CA 0.704 58.931 58.200 0.046 0.000 0.949 301 S CB -0.120 63.112 63.200 0.052 0.000 0.766 301 S HN 0.319 nan 8.310 nan 0.000 0.517 302 M N 1.565 121.186 119.600 0.036 0.000 2.628 302 M HA 0.079 4.561 4.480 0.004 0.000 0.232 302 M C 1.241 177.573 176.300 0.054 0.000 1.128 302 M CA 0.390 55.721 55.300 0.052 0.000 1.040 302 M CB -0.455 32.181 32.600 0.060 0.000 1.608 302 M HN 0.340 nan 8.290 nan 0.000 0.507 303 T N -0.264 114.239 114.554 -0.085 0.000 2.746 303 T HA -0.153 4.199 4.350 0.004 0.000 0.267 303 T C 0.620 175.030 174.700 -0.483 0.000 1.039 303 T CA 1.606 63.487 62.100 -0.365 0.000 1.142 303 T CB -0.119 68.394 68.868 -0.593 0.000 0.866 303 T HN 0.477 nan 8.240 nan 0.000 0.444 304 Y N 0.435 120.838 120.300 0.172 0.000 2.423 304 Y HA 0.397 4.949 4.550 0.004 0.000 0.257 304 Y C 0.596 176.673 175.900 0.295 0.000 1.087 304 Y CA -1.242 56.970 58.100 0.185 0.000 1.258 304 Y CB -0.078 38.438 38.460 0.093 0.000 1.237 304 Y HN 0.167 nan 8.280 nan 0.000 0.517 305 N N 2.719 121.608 118.700 0.314 0.000 2.430 305 N HA 0.200 4.943 4.740 0.004 0.000 0.298 305 N C -2.203 173.226 175.510 -0.135 0.000 1.130 305 N CA -1.807 51.337 53.050 0.156 0.000 0.894 305 N CB 1.465 39.994 38.487 0.071 0.000 1.209 305 N HN -0.199 nan 8.380 nan 0.000 0.503 306 P HA -0.032 nan 4.420 nan 0.000 0.233 306 P C -0.365 176.661 177.300 -0.457 0.000 1.167 306 P CA 1.020 63.564 63.100 -0.928 0.000 0.770 306 P CB 0.529 31.873 31.700 -0.593 0.000 0.837 307 R N -0.149 120.210 120.500 -0.235 0.000 2.725 307 R HA 0.487 4.829 4.340 0.004 0.000 0.277 307 R C -2.671 173.615 176.300 -0.022 0.000 0.987 307 R CA -2.037 53.983 56.100 -0.133 0.000 0.901 307 R CB 2.259 32.489 30.300 -0.116 0.000 1.207 307 R HN -0.057 nan 8.270 nan 0.000 0.463 308 P HA 0.153 nan 4.420 nan 0.000 0.284 308 P C -0.554 176.791 177.300 0.075 0.000 1.292 308 P CA -0.521 62.632 63.100 0.087 0.000 0.800 308 P CB 0.621 32.404 31.700 0.138 0.000 1.188 309 T N -2.928 111.660 114.554 0.058 0.000 2.828 309 T HA 0.190 4.542 4.350 0.004 0.000 0.290 309 T C 1.352 176.085 174.700 0.055 0.000 1.019 309 T CA -0.469 61.660 62.100 0.049 0.000 1.031 309 T CB 0.606 69.496 68.868 0.036 0.000 1.001 309 T HN 0.348 nan 8.240 nan 0.000 0.531 310 R N 0.528 121.057 120.500 0.048 0.000 2.096 310 R HA -0.072 4.270 4.340 0.004 0.000 0.235 310 R C 2.517 178.837 176.300 0.032 0.000 1.127 310 R CA 1.412 57.540 56.100 0.047 0.000 0.968 310 R CB -1.038 29.286 30.300 0.040 0.000 0.861 310 R HN 0.865 nan 8.270 nan 0.000 0.440 311 A N 0.996 123.832 122.820 0.027 0.000 1.933 311 A HA -0.178 4.144 4.320 0.004 0.000 0.218 311 A C 1.881 179.473 177.584 0.013 0.000 1.175 311 A CA 1.484 53.533 52.037 0.020 0.000 0.628 311 A CB -0.327 18.685 19.000 0.019 0.000 0.814 311 A HN 0.464 nan 8.150 nan 0.000 0.444 312 E N -0.402 119.806 120.200 0.014 0.000 2.072 312 E HA -0.114 4.239 4.350 0.004 0.000 0.191 312 E C 1.975 178.558 176.600 -0.028 0.000 0.985 312 E CA 1.202 57.602 56.400 0.000 0.000 0.801 312 E CB -0.264 29.443 29.700 0.012 0.000 0.750 312 E HN 0.396 nan 8.360 nan 0.000 0.452 313 V N 1.528 121.425 119.914 -0.028 0.000 2.332 313 V HA -0.303 3.819 4.120 0.004 0.000 0.248 313 V C 2.559 178.617 176.094 -0.059 0.000 1.055 313 V CA 2.123 64.372 62.300 -0.085 0.000 1.038 313 V CB -0.731 31.063 31.823 -0.048 0.000 0.651 313 V HN 0.388 nan 8.190 nan 0.000 0.450 314 S N -0.197 115.497 115.700 -0.010 0.000 2.423 314 S HA -0.234 4.238 4.470 0.004 0.000 0.231 314 S C 1.778 176.388 174.600 0.016 0.000 1.014 314 S CA 1.537 59.748 58.200 0.019 0.000 0.965 314 S CB -0.459 62.764 63.200 0.038 0.000 0.785 314 S HN 0.624 nan 8.310 nan 0.000 0.495 315 D N 1.588 121.987 120.400 -0.002 0.000 2.084 315 D HA -0.096 4.546 4.640 0.004 0.000 0.194 315 D C 1.892 178.172 176.300 -0.032 0.000 0.990 315 D CA 1.540 55.537 54.000 -0.006 0.000 0.826 315 D CB -0.511 40.285 40.800 -0.008 0.000 0.971 315 D HN 0.293 nan 8.370 nan 0.000 0.453 316 V N 0.853 120.726 119.914 -0.068 0.000 2.343 316 V HA -0.208 3.914 4.120 0.004 0.000 0.247 316 V C 2.615 178.621 176.094 -0.147 0.000 1.051 316 V CA 1.863 64.099 62.300 -0.107 0.000 1.036 316 V CB -0.995 30.739 31.823 -0.148 0.000 0.654 316 V HN 0.337 nan 8.190 nan 0.000 0.451 317 A N 0.173 122.902 122.820 -0.152 0.000 1.933 317 A HA -0.210 4.112 4.320 0.004 0.000 0.218 317 A C 2.081 179.486 177.584 -0.297 0.000 1.175 317 A CA 1.891 53.765 52.037 -0.272 0.000 0.628 317 A CB -0.602 18.325 19.000 -0.122 0.000 0.814 317 A HN 0.587 nan 8.150 nan 0.000 0.444 318 N N 0.258 118.958 118.700 -0.001 0.000 2.270 318 N HA -0.054 4.689 4.740 0.004 0.000 0.181 318 N C 1.875 177.428 175.510 0.072 0.000 1.016 318 N CA 1.235 54.384 53.050 0.165 0.000 0.870 318 N CB -0.389 38.199 38.487 0.167 0.000 0.979 318 N HN 0.470 nan 8.380 nan 0.000 0.431 319 A N 0.750 123.561 122.820 -0.015 0.000 1.933 319 A HA -0.079 4.244 4.320 0.004 0.000 0.218 319 A C 2.481 180.031 177.584 -0.056 0.000 1.175 319 A CA 1.197 53.219 52.037 -0.025 0.000 0.628 319 A CB -0.617 18.353 19.000 -0.050 0.000 0.814 319 A HN 0.097 nan 8.150 nan 0.000 0.444 320 V N -1.107 118.705 119.914 -0.170 0.000 2.323 320 V HA -0.194 3.928 4.120 0.004 0.000 0.244 320 V C 2.287 178.287 176.094 -0.156 0.000 1.041 320 V CA 1.812 63.971 62.300 -0.236 0.000 1.025 320 V CB -1.059 30.520 31.823 -0.407 0.000 0.656 320 V HN 0.529 nan 8.190 nan 0.000 0.451 321 F N 1.150 121.122 119.950 0.037 0.000 2.161 321 F HA -0.170 4.359 4.527 0.004 0.000 0.300 321 F C 2.219 178.136 175.800 0.194 0.000 1.089 321 F CA 1.503 59.569 58.000 0.109 0.000 1.282 321 F CB -1.331 37.716 39.000 0.078 0.000 1.010 321 F HN 0.253 nan 8.300 nan 0.000 0.485 322 N N -0.899 117.972 118.700 0.285 0.000 2.289 322 N HA -0.016 4.726 4.740 0.004 0.000 0.184 322 N C 1.489 177.182 175.510 0.305 0.000 1.016 322 N CA 0.830 54.017 53.050 0.228 0.000 0.872 322 N CB -0.187 38.373 38.487 0.122 0.000 0.973 322 N HN 0.418 nan 8.380 nan 0.000 0.433 323 G N -0.225 108.724 108.800 0.248 0.000 2.164 323 G HA2 -0.136 3.827 3.960 0.004 0.000 0.154 323 G HA3 -0.136 3.827 3.960 0.004 0.000 0.154 323 G C 0.034 174.946 174.900 0.019 0.000 1.014 323 G CA -0.126 45.080 45.100 0.176 0.000 0.683 323 G HN 0.466 nan 8.290 nan 0.000 0.500 324 A N 0.139 122.955 122.820 -0.007 0.000 2.531 324 A HA 0.509 4.832 4.320 0.004 0.000 0.236 324 A C 1.056 178.604 177.584 -0.061 0.000 1.062 324 A CA 1.283 53.300 52.037 -0.034 0.000 0.760 324 A CB 0.166 19.139 19.000 -0.045 0.000 0.995 324 A HN 0.314 nan 8.150 nan 0.000 0.501 325 D N -0.032 120.339 120.400 -0.050 0.000 2.149 325 D HA 0.053 4.695 4.640 0.004 0.000 0.201 325 D C 0.077 176.351 176.300 -0.044 0.000 0.972 325 D CA 1.402 55.374 54.000 -0.047 0.000 0.835 325 D CB 0.067 40.849 40.800 -0.030 0.000 0.966 325 D HN 0.553 nan 8.370 nan 0.000 0.476 326 C N -0.244 119.028 119.300 -0.047 0.000 2.994 326 C HA 0.725 5.187 4.460 0.004 0.000 0.304 326 C C -0.614 174.345 174.990 -0.052 0.000 1.273 326 C CA -1.145 57.849 59.018 -0.040 0.000 1.537 326 C CB 1.651 29.373 27.740 -0.030 0.000 2.001 326 C HN 0.102 nan 8.230 nan 0.000 0.471 327 V N 0.163 120.052 119.914 -0.042 0.000 2.876 327 V HA 0.790 4.913 4.120 0.004 0.000 0.312 327 V C -0.764 175.317 176.094 -0.021 0.000 1.085 327 V CA -0.618 61.656 62.300 -0.044 0.000 0.945 327 V CB 1.763 33.552 31.823 -0.057 0.000 1.017 327 V HN 1.001 nan 8.190 nan 0.000 0.428 328 M N 4.177 123.766 119.600 -0.018 0.000 2.395 328 M HA 0.713 5.196 4.480 0.004 0.000 0.307 328 M C -2.110 174.202 176.300 0.019 0.000 1.091 328 M CA -0.667 54.638 55.300 0.009 0.000 0.919 328 M CB 2.104 34.704 32.600 -0.001 0.000 1.662 328 M HN 0.777 nan 8.290 nan 0.000 0.440 329 L N 2.943 124.191 121.223 0.040 0.000 2.329 329 L HA 0.538 4.880 4.340 0.004 0.000 0.279 329 L C 0.017 176.923 176.870 0.060 0.000 1.014 329 L CA -0.280 54.584 54.840 0.041 0.000 0.814 329 L CB 2.108 44.192 42.059 0.041 0.000 1.257 329 L HN 0.833 nan 8.230 nan 0.000 0.424 330 S N 1.118 116.849 115.700 0.052 0.000 2.910 330 S HA 0.144 4.617 4.470 0.004 0.000 0.167 330 S C 1.552 176.185 174.600 0.055 0.000 0.681 330 S CA 0.405 58.646 58.200 0.069 0.000 0.828 330 S CB -0.200 63.041 63.200 0.069 0.000 0.739 330 S HN 0.854 nan 8.310 nan 0.000 0.611 331 G N 1.119 109.940 108.800 0.035 0.000 2.484 331 G HA2 -0.092 3.871 3.960 0.004 0.000 0.218 331 G HA3 -0.092 3.871 3.960 0.004 0.000 0.218 331 G C 0.985 175.863 174.900 -0.037 0.000 1.130 331 G CA 0.659 45.764 45.100 0.009 0.000 0.784 331 G HN 0.490 nan 8.290 nan 0.000 0.543 332 E N 0.345 120.528 120.200 -0.029 0.000 2.160 332 E HA -0.111 4.242 4.350 0.004 0.000 0.195 332 E C 2.699 179.297 176.600 -0.004 0.000 0.991 332 E CA 1.853 58.232 56.400 -0.034 0.000 0.810 332 E CB -0.189 29.512 29.700 0.001 0.000 0.742 332 E HN 0.599 nan 8.360 nan 0.000 0.466 333 T N -2.861 111.706 114.554 0.022 0.000 3.018 333 T HA 0.366 4.718 4.350 0.004 0.000 0.246 333 T C 2.031 176.758 174.700 0.045 0.000 1.026 333 T CA 0.232 62.355 62.100 0.038 0.000 1.081 333 T CB -0.043 68.857 68.868 0.054 0.000 0.970 333 T HN 0.134 nan 8.240 nan 0.000 0.475 334 A N 3.324 126.178 122.820 0.056 0.000 1.877 334 A HA -0.009 4.314 4.320 0.004 0.000 0.216 334 A C 2.149 179.769 177.584 0.060 0.000 1.186 334 A CA 1.813 53.898 52.037 0.081 0.000 0.620 334 A CB -0.433 18.629 19.000 0.103 0.000 0.822 334 A HN 0.740 nan 8.150 nan 0.000 0.443 335 K N -1.527 118.890 120.400 0.029 0.000 2.520 335 K HA 0.349 4.672 4.320 0.004 0.000 0.206 335 K C 0.630 177.221 176.600 -0.015 0.000 1.122 335 K CA 0.277 56.581 56.287 0.030 0.000 1.045 335 K CB 0.152 32.684 32.500 0.053 0.000 0.932 335 K HN 0.280 nan 8.250 nan 0.000 0.571 336 G N 1.227 109.981 108.800 -0.076 0.000 2.588 336 G HA2 0.093 4.055 3.960 0.004 0.000 0.281 336 G HA3 0.093 4.055 3.960 0.004 0.000 0.281 336 G C -0.131 174.702 174.900 -0.111 0.000 1.236 336 G CA -0.631 44.362 45.100 -0.179 0.000 0.969 336 G HN 0.176 nan 8.290 nan 0.000 0.504 337 K N -1.457 118.837 120.400 -0.176 0.000 2.356 337 K HA 0.128 4.450 4.320 0.004 0.000 0.195 337 K C -0.211 176.054 176.600 -0.557 0.000 1.037 337 K CA 0.449 56.513 56.287 -0.372 0.000 1.014 337 K CB 0.085 32.285 32.500 -0.499 0.000 0.815 337 K HN 0.486 nan 8.250 nan 0.000 0.507 338 Y N 0.202 120.504 120.300 0.004 0.000 2.577 338 Y HA 0.254 4.806 4.550 0.004 0.000 0.307 338 Y C -2.059 173.848 175.900 0.011 0.000 0.940 338 Y CA -2.181 55.925 58.100 0.011 0.000 1.132 338 Y CB 1.005 39.471 38.460 0.010 0.000 1.184 338 Y HN 0.076 nan 8.280 nan 0.000 0.611 339 P HA -0.186 nan 4.420 nan 0.000 0.215 339 P C 0.831 178.182 177.300 0.085 0.000 1.157 339 P CA 1.669 64.813 63.100 0.073 0.000 0.874 339 P CB 0.592 32.319 31.700 0.045 0.000 0.790 340 N N 0.196 118.947 118.700 0.085 0.000 2.084 340 N HA -0.141 4.602 4.740 0.004 0.000 0.190 340 N C 1.774 177.337 175.510 0.088 0.000 1.030 340 N CA 1.322 54.419 53.050 0.078 0.000 0.849 340 N CB -0.776 37.751 38.487 0.067 0.000 1.012 340 N HN 0.228 nan 8.380 nan 0.000 0.423 341 E N 0.433 120.699 120.200 0.110 0.000 2.106 341 E HA -0.057 4.295 4.350 0.004 0.000 0.192 341 E C 1.963 178.626 176.600 0.106 0.000 0.984 341 E CA 0.237 56.689 56.400 0.087 0.000 0.806 341 E CB -0.395 29.347 29.700 0.070 0.000 0.750 341 E HN 0.060 nan 8.360 nan 0.000 0.458 342 V N 0.062 120.050 119.914 0.123 0.000 2.343 342 V HA -0.227 3.896 4.120 0.004 0.000 0.247 342 V C 1.967 178.130 176.094 0.114 0.000 1.051 342 V CA 1.546 63.924 62.300 0.129 0.000 1.036 342 V CB -0.115 31.771 31.823 0.105 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.158 119.809 119.914 0.089 0.000 2.407 343 V HA -0.301 3.821 4.120 0.004 0.000 0.248 343 V C 2.455 178.596 176.094 0.078 0.000 1.055 343 V CA 2.411 64.753 62.300 0.069 0.000 1.049 343 V CB -0.826 31.033 31.823 0.061 0.000 0.662 343 V HN 0.608 nan 8.190 nan 0.000 0.455 344 Q N -1.412 118.445 119.800 0.096 0.000 2.119 344 Q HA -0.201 4.142 4.340 0.004 0.000 0.201 344 Q C 2.267 178.366 176.000 0.165 0.000 0.972 344 Q CA 1.822 57.687 55.803 0.103 0.000 0.847 344 Q CB -0.249 28.540 28.738 0.084 0.000 0.903 344 Q HN 0.696 nan 8.270 nan 0.000 0.433 345 Y N 0.914 121.214 120.300 0.000 0.000 2.200 345 Y HA -0.178 4.374 4.550 0.004 0.000 0.290 345 Y C 2.133 178.024 175.900 -0.014 0.000 1.137 345 Y CA 1.282 59.377 58.100 -0.010 0.000 1.163 345 Y CB -0.399 38.051 38.460 -0.016 0.000 0.988 345 Y HN 0.079 nan 8.280 nan 0.000 0.518 346 M N -0.343 119.255 119.600 -0.005 0.000 2.082 346 M HA -0.256 4.226 4.480 0.004 0.000 0.258 346 M C 2.281 178.529 176.300 -0.087 0.000 1.069 346 M CA 2.381 57.620 55.300 -0.102 0.000 1.102 346 M CB -0.333 32.242 32.600 -0.041 0.000 1.336 346 M HN 0.272 nan 8.290 nan 0.000 0.404 347 A N 0.256 123.064 122.820 -0.019 0.000 1.908 347 A HA -0.253 4.069 4.320 0.004 0.000 0.218 347 A C 2.171 179.739 177.584 -0.027 0.000 1.181 347 A CA 2.145 54.173 52.037 -0.015 0.000 0.627 347 A CB -0.885 18.128 19.000 0.021 0.000 0.818 347 A HN 0.658 nan 8.150 nan 0.000 0.445 348 R N -0.306 120.200 120.500 0.009 0.000 2.081 348 R HA -0.086 4.256 4.340 0.004 0.000 0.235 348 R C 1.946 178.211 176.300 -0.058 0.000 1.131 348 R CA 1.740 57.853 56.100 0.021 0.000 0.960 348 R CB -0.402 29.989 30.300 0.151 0.000 0.856 348 R HN 0.569 nan 8.270 nan 0.000 0.436 349 I N 0.049 120.518 120.570 -0.168 0.000 2.179 349 I HA -0.358 3.814 4.170 0.004 0.000 0.242 349 I C 2.515 178.517 176.117 -0.192 0.000 1.088 349 I CA 1.033 62.195 61.300 -0.230 0.000 1.357 349 I CB -0.354 37.427 38.000 -0.366 0.000 1.051 349 I HN 0.324 nan 8.210 nan 0.000 0.409 350 C N 0.339 119.532 119.300 -0.179 0.000 2.413 350 C HA -0.185 4.277 4.460 0.004 0.000 0.277 350 C C 2.772 177.656 174.990 -0.177 0.000 1.228 350 C CA 0.612 59.518 59.018 -0.186 0.000 1.731 350 C CB -0.995 26.660 27.740 -0.141 0.000 2.042 350 C HN 0.492 nan 8.230 nan 0.000 0.468 351 L N 1.494 122.640 121.223 -0.128 0.000 2.043 351 L HA -0.163 4.180 4.340 0.004 0.000 0.212 351 L C 2.472 179.278 176.870 -0.106 0.000 1.075 351 L CA 2.411 57.180 54.840 -0.119 0.000 0.752 351 L CB -0.886 41.130 42.059 -0.072 0.000 0.891 351 L HN 0.367 nan 8.230 nan 0.000 0.432 352 E N -0.422 119.726 120.200 -0.086 0.000 2.072 352 E HA -0.151 4.201 4.350 0.004 0.000 0.191 352 E C 2.080 178.650 176.600 -0.050 0.000 0.985 352 E CA 1.517 57.886 56.400 -0.052 0.000 0.801 352 E CB -0.358 29.321 29.700 -0.035 0.000 0.750 352 E HN 0.521 nan 8.360 nan 0.000 0.452 353 A N 0.496 123.225 122.820 -0.153 0.000 1.930 353 A HA -0.203 4.119 4.320 0.004 0.000 0.217 353 A C 2.239 179.709 177.584 -0.189 0.000 1.175 353 A CA 1.650 53.503 52.037 -0.308 0.000 0.627 353 A CB -0.675 17.866 19.000 -0.764 0.000 0.815 353 A HN 0.434 nan 8.150 nan 0.000 0.443 354 Q N -0.040 119.647 119.800 -0.188 0.000 2.124 354 Q HA -0.139 4.203 4.340 0.004 0.000 0.202 354 Q C 2.023 178.006 176.000 -0.028 0.000 0.977 354 Q CA 1.733 57.456 55.803 -0.133 0.000 0.850 354 Q CB -0.143 28.468 28.738 -0.211 0.000 0.901 354 Q HN 0.592 nan 8.270 nan 0.000 0.429 355 S N 0.158 115.846 115.700 -0.021 0.000 2.419 355 S HA -0.098 4.374 4.470 0.004 0.000 0.233 355 S C 1.703 176.386 174.600 0.138 0.000 1.016 355 S CA 0.962 59.183 58.200 0.034 0.000 0.974 355 S CB -0.065 63.140 63.200 0.008 0.000 0.786 355 S HN 0.535 nan 8.310 nan 0.000 0.492 356 A N 0.265 123.207 122.820 0.202 0.000 2.147 356 A HA 0.392 4.715 4.320 0.004 0.000 0.211 356 A C 0.775 178.606 177.584 0.411 0.000 1.160 356 A CA -0.159 52.054 52.037 0.293 0.000 0.781 356 A CB -0.102 19.085 19.000 0.313 0.000 0.842 356 A HN 0.461 nan 8.150 nan 0.000 0.475 357 L N 0.733 122.183 121.223 0.378 0.000 2.331 357 L HA 0.279 4.622 4.340 0.004 0.000 0.278 357 L C -0.338 176.615 176.870 0.138 0.000 1.106 357 L CA -0.627 54.426 54.840 0.355 0.000 0.824 357 L CB 0.581 42.811 42.059 0.286 0.000 1.142 357 L HN 0.183 nan 8.230 nan 0.000 0.443 358 N N 3.215 121.935 118.700 0.033 0.000 2.482 358 N HA 0.051 4.793 4.740 0.004 0.000 0.242 358 N C 0.520 176.120 175.510 0.149 0.000 1.100 358 N CA -0.032 52.892 53.050 -0.209 0.000 0.946 358 N CB 0.918 39.232 38.487 -0.288 0.000 1.227 358 N HN 0.629 nan 8.380 nan 0.000 0.508 359 E N 1.462 121.773 120.200 0.184 0.000 2.153 359 E HA -0.187 4.165 4.350 0.004 0.000 0.194 359 E C 0.845 177.678 176.600 0.388 0.000 0.988 359 E CA 0.967 57.543 56.400 0.293 0.000 0.811 359 E CB -0.218 29.642 29.700 0.267 0.000 0.746 359 E HN 0.645 nan 8.360 nan 0.000 0.466 360 Y N 0.459 120.866 120.300 0.178 0.000 2.207 360 Y HA -0.271 4.283 4.550 0.007 0.000 0.287 360 Y C 1.941 177.885 175.900 0.075 0.000 1.156 360 Y CA 1.145 59.222 58.100 -0.038 0.000 1.182 360 Y CB -0.102 38.232 38.460 -0.209 0.000 0.979 360 Y HN -0.105 nan 8.280 nan 0.000 0.521 361 V N -0.631 119.380 119.914 0.161 0.000 2.343 361 V HA -0.315 3.807 4.120 0.004 0.000 0.247 361 V C 2.042 178.107 176.094 -0.049 0.000 1.051 361 V CA 2.041 64.357 62.300 0.026 0.000 1.036 361 V CB -0.890 30.933 31.823 -0.000 0.000 0.654 361 V HN 0.306 nan 8.190 nan 0.000 0.451 362 F N -0.686 119.262 119.950 -0.003 0.000 2.113 362 F HA -0.084 4.445 4.527 0.003 0.000 0.297 362 F C 2.160 177.952 175.800 -0.013 0.000 1.103 362 F CA 1.798 59.799 58.000 0.002 0.000 1.248 362 F CB -0.821 38.210 39.000 0.052 0.000 0.999 362 F HN 0.180 nan 8.300 nan 0.000 0.475 363 F N 1.212 121.202 119.950 0.066 0.000 2.069 363 F HA -0.279 4.250 4.527 0.003 0.000 0.298 363 F C 2.353 178.067 175.800 -0.142 0.000 1.113 363 F CA 2.123 60.112 58.000 -0.019 0.000 1.214 363 F CB -1.030 37.879 39.000 -0.151 0.000 0.978 363 F HN 0.010 nan 8.300 nan 0.000 0.474 364 N N -0.383 117.906 118.700 -0.686 0.000 2.142 364 N HA -0.172 4.571 4.740 0.004 0.000 0.186 364 N C 1.871 177.145 175.510 -0.392 0.000 1.023 364 N CA 1.524 54.148 53.050 -0.710 0.000 0.852 364 N CB -0.086 38.077 38.487 -0.541 0.000 0.998 364 N HN 0.345 nan 8.380 nan 0.000 0.424 365 S N 0.990 116.531 115.700 -0.266 0.000 2.368 365 S HA -0.048 4.424 4.470 0.004 0.000 0.225 365 S C 2.057 176.553 174.600 -0.173 0.000 1.030 365 S CA 0.734 58.815 58.200 -0.197 0.000 0.999 365 S CB -0.136 62.942 63.200 -0.203 0.000 0.844 365 S HN 0.310 nan 8.310 nan 0.000 0.459 366 I N 1.343 121.817 120.570 -0.159 0.000 2.252 366 I HA -0.152 4.020 4.170 0.004 0.000 0.245 366 I C 2.533 178.608 176.117 -0.071 0.000 1.102 366 I CA 1.071 62.300 61.300 -0.119 0.000 1.385 366 I CB -0.197 37.714 38.000 -0.148 0.000 1.064 366 I HN 0.207 nan 8.210 nan 0.000 0.414 367 K N 1.435 121.752 120.400 -0.137 0.000 2.057 367 K HA -0.206 4.116 4.320 0.004 0.000 0.207 367 K C 2.038 178.570 176.600 -0.113 0.000 1.049 367 K CA 1.487 57.706 56.287 -0.114 0.000 0.931 367 K CB 0.032 32.232 32.500 -0.500 0.000 0.714 367 K HN 0.206 nan 8.250 nan 0.000 0.440 368 K N 0.417 120.723 120.400 -0.158 0.000 2.280 368 K HA -0.117 4.205 4.320 0.004 0.000 0.202 368 K C 1.866 178.429 176.600 -0.063 0.000 1.047 368 K CA 0.964 57.187 56.287 -0.107 0.000 0.942 368 K CB -0.049 32.384 32.500 -0.111 0.000 0.739 368 K HN 0.209 nan 8.250 nan 0.000 0.457 369 L N 1.065 122.256 121.223 -0.054 0.000 2.492 369 L HA -0.051 4.292 4.340 0.004 0.000 0.223 369 L C 0.587 177.464 176.870 0.011 0.000 1.132 369 L CA 0.177 55.002 54.840 -0.026 0.000 0.850 369 L CB -0.128 41.908 42.059 -0.038 0.000 0.966 369 L HN 0.094 nan 8.230 nan 0.000 0.454 370 Q N 0.482 120.297 119.800 0.025 0.000 2.337 370 Q HA 0.026 4.368 4.340 0.004 0.000 0.270 370 Q C -0.268 175.775 176.000 0.071 0.000 1.002 370 Q CA 0.203 56.044 55.803 0.064 0.000 0.888 370 Q CB 0.571 29.355 28.738 0.076 0.000 1.222 370 Q HN 0.291 nan 8.270 nan 0.000 0.400 371 H N 0.985 120.053 119.070 -0.002 0.000 2.548 371 H HA 0.356 4.914 4.556 0.004 0.000 0.331 371 H C -0.816 174.509 175.328 -0.005 0.000 1.093 371 H CA -0.597 55.447 56.048 -0.008 0.000 1.367 371 H CB 0.520 30.276 29.762 -0.010 0.000 1.455 371 H HN 0.318 nan 8.280 nan 0.000 0.519 372 I N 7.046 127.285 120.570 -0.552 0.000 2.331 372 I HA 0.221 4.394 4.170 0.004 0.000 0.292 372 I C -1.932 173.795 176.117 -0.650 0.000 0.998 372 I CA -3.281 57.758 61.300 -0.435 0.000 1.267 372 I CB 0.859 38.736 38.000 -0.205 0.000 1.386 372 I HN 0.710 nan 8.210 nan 0.000 0.476 373 P HA 0.276 nan 4.420 nan 0.000 0.276 373 P C -0.594 176.604 177.300 -0.171 0.000 1.230 373 P CA -0.431 62.546 63.100 -0.205 0.000 0.776 373 P CB 0.671 32.317 31.700 -0.090 0.000 0.888 374 M N 1.304 120.851 119.600 -0.087 0.000 2.228 374 M HA 0.155 4.637 4.480 0.004 0.000 0.326 374 M C 1.230 177.535 176.300 0.009 0.000 1.122 374 M CA -0.204 55.089 55.300 -0.011 0.000 1.161 374 M CB 0.646 33.243 32.600 -0.004 0.000 1.437 374 M HN 0.431 nan 8.290 nan 0.000 0.465 375 S N 1.261 116.976 115.700 0.026 0.000 2.600 375 S HA 0.353 4.825 4.470 0.004 0.000 0.265 375 S C 1.071 175.694 174.600 0.037 0.000 1.325 375 S CA -0.321 57.889 58.200 0.016 0.000 1.002 375 S CB 1.044 64.232 63.200 -0.021 0.000 0.921 375 S HN 0.756 nan 8.310 nan 0.000 0.554 376 A N 1.690 124.551 122.820 0.068 0.000 1.917 376 A HA -0.218 4.105 4.320 0.004 0.000 0.219 376 A C 1.899 179.600 177.584 0.196 0.000 1.182 376 A CA 2.101 54.217 52.037 0.131 0.000 0.633 376 A CB -1.435 17.682 19.000 0.195 0.000 0.819 376 A HN 1.015 nan 8.150 nan 0.000 0.448 377 D N -0.191 120.356 120.400 0.245 0.000 2.084 377 D HA -0.211 4.431 4.640 0.004 0.000 0.194 377 D C 1.687 178.083 176.300 0.159 0.000 0.990 377 D CA 1.697 55.879 54.000 0.303 0.000 0.826 377 D CB -0.891 39.943 40.800 0.058 0.000 0.971 377 D HN 0.481 nan 8.370 nan 0.000 0.453 378 E N 0.849 121.112 120.200 0.104 0.000 2.051 378 E HA -0.076 4.276 4.350 0.004 0.000 0.192 378 E C 2.124 178.743 176.600 0.031 0.000 0.991 378 E CA 1.752 58.222 56.400 0.117 0.000 0.799 378 E CB -0.575 29.192 29.700 0.111 0.000 0.748 378 E HN 0.334 nan 8.360 nan 0.000 0.449 379 A N -0.124 122.709 122.820 0.021 0.000 1.877 379 A HA -0.157 4.165 4.320 0.004 0.000 0.216 379 A C 2.499 180.062 177.584 -0.034 0.000 1.186 379 A CA 1.674 53.699 52.037 -0.020 0.000 0.620 379 A CB -0.806 18.193 19.000 -0.003 0.000 0.822 379 A HN 0.207 nan 8.150 nan 0.000 0.443 380 V N -0.890 119.027 119.914 0.004 0.000 2.358 380 V HA -0.304 3.819 4.120 0.004 0.000 0.246 380 V C 2.676 178.747 176.094 -0.038 0.000 1.047 380 V CA 2.081 64.371 62.300 -0.017 0.000 1.035 380 V CB -0.913 30.911 31.823 0.001 0.000 0.658 380 V HN 0.730 nan 8.190 nan 0.000 0.452 381 C N 0.435 119.728 119.300 -0.013 0.000 2.453 381 C HA -0.112 4.350 4.460 0.004 0.000 0.277 381 C C 3.247 178.141 174.990 -0.159 0.000 1.262 381 C CA 1.270 60.281 59.018 -0.011 0.000 1.718 381 C CB -1.078 26.738 27.740 0.127 0.000 2.031 381 C HN 0.759 nan 8.230 nan 0.000 0.480 382 S N 1.209 116.634 115.700 -0.458 0.000 2.370 382 S HA -0.173 4.299 4.470 0.004 0.000 0.226 382 S C 1.750 176.271 174.600 -0.132 0.000 1.033 382 S CA 2.000 59.803 58.200 -0.662 0.000 1.011 382 S CB -0.745 61.898 63.200 -0.928 0.000 0.852 382 S HN 0.586 nan 8.310 nan 0.000 0.457 383 S N 2.533 118.173 115.700 -0.100 0.000 2.370 383 S HA 0.027 4.500 4.470 0.004 0.000 0.226 383 S C 2.374 176.942 174.600 -0.054 0.000 1.033 383 S CA 1.124 59.303 58.200 -0.035 0.000 1.011 383 S CB -0.944 62.231 63.200 -0.041 0.000 0.852 383 S HN 0.796 nan 8.310 nan 0.000 0.457 384 A N 1.050 123.825 122.820 -0.076 0.000 1.883 384 A HA -0.069 4.253 4.320 0.004 0.000 0.217 384 A C 2.353 179.871 177.584 -0.110 0.000 1.186 384 A CA 1.642 53.629 52.037 -0.083 0.000 0.624 384 A CB -0.924 18.035 19.000 -0.068 0.000 0.822 384 A HN 0.351 nan 8.150 nan 0.000 0.444 385 V N 1.021 120.856 119.914 -0.131 0.000 2.358 385 V HA -0.255 3.867 4.120 0.004 0.000 0.246 385 V C 2.464 178.354 176.094 -0.340 0.000 1.047 385 V CA 2.023 64.185 62.300 -0.230 0.000 1.035 385 V CB -0.971 30.741 31.823 -0.186 0.000 0.658 385 V HN 0.738 nan 8.190 nan 0.000 0.452 386 N N 0.210 118.732 118.700 -0.296 0.000 2.104 386 N HA -0.189 4.553 4.740 0.004 0.000 0.190 386 N C 1.923 177.439 175.510 0.009 0.000 1.024 386 N CA 1.915 54.916 53.050 -0.081 0.000 0.853 386 N CB 0.007 38.604 38.487 0.184 0.000 1.008 386 N HN 0.442 nan 8.380 nan 0.000 0.424 387 S N 0.064 115.739 115.700 -0.043 0.000 2.399 387 S HA -0.059 4.413 4.470 0.004 0.000 0.231 387 S C 2.089 176.641 174.600 -0.081 0.000 1.022 387 S CA 0.565 58.731 58.200 -0.058 0.000 0.983 387 S CB -0.109 63.038 63.200 -0.089 0.000 0.803 387 S HN 0.175 nan 8.310 nan 0.000 0.480 388 V N 0.585 120.419 119.914 -0.133 0.000 2.261 388 V HA -0.204 3.918 4.120 0.004 0.000 0.246 388 V C 1.910 177.893 176.094 -0.185 0.000 1.047 388 V CA 1.726 63.907 62.300 -0.199 0.000 1.015 388 V CB -0.810 30.812 31.823 -0.336 0.000 0.642 388 V HN 0.466 nan 8.190 nan 0.000 0.446 389 Y N 0.632 120.887 120.300 -0.076 0.000 2.165 389 Y HA -0.217 4.334 4.550 0.003 0.000 0.286 389 Y C 2.587 178.490 175.900 0.005 0.000 1.155 389 Y CA 1.891 59.988 58.100 -0.004 0.000 1.164 389 Y CB -0.369 38.138 38.460 0.079 0.000 0.978 389 Y HN 0.335 nan 8.280 nan 0.000 0.513 390 E N -0.966 119.321 120.200 0.145 0.000 2.072 390 E HA -0.146 4.207 4.350 0.004 0.000 0.190 390 E C 2.002 178.632 176.600 0.050 0.000 0.982 390 E CA 1.718 58.171 56.400 0.087 0.000 0.803 390 E CB -0.150 29.586 29.700 0.061 0.000 0.755 390 E HN 0.514 nan 8.360 nan 0.000 0.453 391 T N -1.932 112.633 114.554 0.018 0.000 3.107 391 T HA 0.125 4.478 4.350 0.004 0.000 0.249 391 T C 0.488 175.266 174.700 0.130 0.000 1.096 391 T CA -0.184 61.947 62.100 0.053 0.000 1.012 391 T CB -0.025 68.785 68.868 -0.096 0.000 0.977 391 T HN 0.010 nan 8.240 nan 0.000 0.527 392 K N 0.972 121.412 120.400 0.067 0.000 3.077 392 K HA -0.126 4.196 4.320 0.004 0.000 0.264 392 K C 0.370 177.005 176.600 0.058 0.000 1.008 392 K CA 0.057 56.372 56.287 0.047 0.000 0.740 392 K CB -2.267 30.272 32.500 0.065 0.000 1.273 392 K HN 0.736 nan 8.250 nan 0.000 0.477 393 A N 1.051 123.895 122.820 0.041 0.000 2.466 393 A HA 0.086 4.408 4.320 0.004 0.000 0.238 393 A C 1.107 178.686 177.584 -0.008 0.000 1.074 393 A CA 0.243 52.318 52.037 0.064 0.000 0.774 393 A CB 0.342 19.351 19.000 0.014 0.000 1.015 393 A HN 0.258 nan 8.150 nan 0.000 0.498 394 K N -0.059 120.346 120.400 0.009 0.000 2.358 394 K HA 0.434 4.757 4.320 0.004 0.000 0.200 394 K C 0.146 176.706 176.600 -0.067 0.000 1.030 394 K CA 1.009 57.282 56.287 -0.024 0.000 1.097 394 K CB 0.393 32.902 32.500 0.014 0.000 0.862 394 K HN 0.859 nan 8.250 nan 0.000 0.534 395 A N 0.544 123.331 122.820 -0.055 0.000 2.610 395 A HA 0.735 5.058 4.320 0.004 0.000 0.291 395 A C -1.280 176.268 177.584 -0.061 0.000 1.086 395 A CA -0.724 51.264 52.037 -0.081 0.000 0.677 395 A CB 1.218 20.233 19.000 0.024 0.000 1.278 395 A HN 0.049 nan 8.150 nan 0.000 0.414 396 M N 0.778 120.336 119.600 -0.071 0.000 2.598 396 M HA 0.631 5.113 4.480 0.004 0.000 0.317 396 M C -1.206 175.091 176.300 -0.006 0.000 1.179 396 M CA -0.929 54.345 55.300 -0.043 0.000 0.936 396 M CB 2.187 34.748 32.600 -0.064 0.000 1.713 396 M HN 0.368 nan 8.290 nan 0.000 0.460 397 V N 2.652 122.570 119.914 0.007 0.000 2.525 397 V HA 0.530 4.652 4.120 0.004 0.000 0.299 397 V C -0.887 175.216 176.094 0.014 0.000 1.034 397 V CA -0.709 61.603 62.300 0.020 0.000 0.863 397 V CB 2.159 34.001 31.823 0.032 0.000 0.999 397 V HN 0.638 nan 8.190 nan 0.000 0.423 398 V N 6.111 126.031 119.914 0.011 0.000 2.483 398 V HA 0.476 4.598 4.120 0.004 0.000 0.297 398 V C -0.631 175.473 176.094 0.017 0.000 1.027 398 V CA -0.668 61.642 62.300 0.018 0.000 0.855 398 V CB 1.741 33.575 31.823 0.019 0.000 0.995 398 V HN 0.573 nan 8.190 nan 0.000 0.424 399 L N 4.043 125.282 121.223 0.028 0.000 2.265 399 L HA 0.658 5.001 4.340 0.004 0.000 0.288 399 L C 0.356 177.239 176.870 0.023 0.000 1.058 399 L CA 0.669 55.512 54.840 0.005 0.000 0.809 399 L CB 1.334 43.380 42.059 -0.021 0.000 1.179 399 L HN 0.743 nan 8.230 nan 0.000 0.429 400 S N 2.616 118.332 115.700 0.025 0.000 2.619 400 S HA 0.462 4.934 4.470 0.004 0.000 0.280 400 S C 0.469 175.098 174.600 0.049 0.000 1.150 400 S CA -0.692 57.533 58.200 0.042 0.000 0.978 400 S CB 0.760 63.988 63.200 0.048 0.000 1.041 400 S HN 0.614 nan 8.310 nan 0.000 0.485 401 N N 2.217 120.948 118.700 0.052 0.000 2.220 401 N HA -0.045 4.697 4.740 0.004 0.000 0.182 401 N C 1.806 177.355 175.510 0.065 0.000 1.023 401 N CA 1.934 55.023 53.050 0.064 0.000 0.856 401 N CB -0.472 38.049 38.487 0.056 0.000 0.997 401 N HN 0.826 nan 8.380 nan 0.000 0.429 402 T N -3.270 111.318 114.554 0.057 0.000 3.081 402 T HA 0.304 4.656 4.350 0.004 0.000 0.255 402 T C 1.388 176.115 174.700 0.046 0.000 1.113 402 T CA 0.884 63.013 62.100 0.049 0.000 1.082 402 T CB 0.371 69.267 68.868 0.046 0.000 0.939 402 T HN 0.311 nan 8.240 nan 0.000 0.506 403 G N 1.609 110.439 108.800 0.050 0.000 2.194 403 G HA2 -0.321 3.642 3.960 0.004 0.000 0.236 403 G HA3 -0.321 3.642 3.960 0.004 0.000 0.236 403 G C 0.914 175.844 174.900 0.050 0.000 0.987 403 G CA 0.500 45.627 45.100 0.045 0.000 0.635 403 G HN 0.603 nan 8.290 nan 0.000 0.520 404 R N 1.330 121.865 120.500 0.058 0.000 2.080 404 R HA -0.115 4.227 4.340 0.004 0.000 0.236 404 R C 3.024 179.372 176.300 0.080 0.000 1.137 404 R CA 2.741 58.879 56.100 0.063 0.000 0.943 404 R CB -0.419 29.924 30.300 0.071 0.000 0.846 404 R HN 0.732 nan 8.270 nan 0.000 0.431 405 S N -0.094 115.664 115.700 0.098 0.000 2.399 405 S HA -0.075 4.397 4.470 0.004 0.000 0.231 405 S C 2.117 176.767 174.600 0.083 0.000 1.022 405 S CA 0.920 59.185 58.200 0.107 0.000 0.983 405 S CB -0.202 63.059 63.200 0.103 0.000 0.803 405 S HN 0.473 nan 8.310 nan 0.000 0.480 406 A N 2.309 125.167 122.820 0.063 0.000 1.898 406 A HA 0.062 4.384 4.320 0.004 0.000 0.216 406 A C 2.405 180.021 177.584 0.053 0.000 1.181 406 A CA 1.057 53.124 52.037 0.050 0.000 0.620 406 A CB -0.526 18.495 19.000 0.035 0.000 0.819 406 A HN 0.531 nan 8.150 nan 0.000 0.442 407 R N -1.289 119.241 120.500 0.051 0.000 2.115 407 R HA -0.038 4.304 4.340 0.004 0.000 0.230 407 R C 1.967 178.301 176.300 0.057 0.000 1.111 407 R CA 1.165 57.291 56.100 0.044 0.000 0.976 407 R CB -0.398 29.922 30.300 0.033 0.000 0.870 407 R HN 0.457 nan 8.270 nan 0.000 0.445 408 L N 0.423 121.697 121.223 0.085 0.000 2.109 408 L HA -0.100 4.242 4.340 0.004 0.000 0.207 408 L C 2.012 179.008 176.870 0.210 0.000 1.086 408 L CA 1.372 56.290 54.840 0.130 0.000 0.760 408 L CB -0.091 42.058 42.059 0.151 0.000 0.910 408 L HN -0.108 nan 8.230 nan 0.000 0.437 409 V N -0.410 119.605 119.914 0.167 0.000 2.379 409 V HA -0.223 3.899 4.120 0.004 0.000 0.245 409 V C 2.716 178.909 176.094 0.166 0.000 1.044 409 V CA 1.448 63.857 62.300 0.182 0.000 1.036 409 V CB -1.086 30.794 31.823 0.095 0.000 0.664 409 V HN 0.546 nan 8.190 nan 0.000 0.453 410 A N -0.054 122.823 122.820 0.094 0.000 1.978 410 A HA -0.289 4.033 4.320 0.004 0.000 0.220 410 A C 2.321 179.939 177.584 0.056 0.000 1.170 410 A CA 2.181 54.255 52.037 0.062 0.000 0.636 410 A CB -0.566 18.453 19.000 0.032 0.000 0.810 410 A HN 0.546 nan 8.150 nan 0.000 0.448 411 K N -1.507 118.910 120.400 0.028 0.000 2.113 411 K HA -0.216 4.107 4.320 0.004 0.000 0.208 411 K C 1.249 177.781 176.600 -0.113 0.000 1.047 411 K CA 1.884 58.118 56.287 -0.088 0.000 0.928 411 K CB -0.320 32.056 32.500 -0.207 0.000 0.716 411 K HN 0.558 nan 8.250 nan 0.000 0.446 412 Y N 0.680 121.076 120.300 0.159 0.000 2.490 412 Y HA 0.170 4.722 4.550 0.004 0.000 0.281 412 Y C 0.020 176.102 175.900 0.304 0.000 1.174 412 Y CA 0.122 58.394 58.100 0.287 0.000 1.295 412 Y CB 0.403 39.068 38.460 0.342 0.000 1.062 412 Y HN -0.004 nan 8.280 nan 0.000 0.522 413 R N -0.457 120.199 120.500 0.261 0.000 3.209 413 R HA -0.144 4.198 4.340 0.004 0.000 0.252 413 R C -2.937 173.499 176.300 0.226 0.000 0.958 413 R CA 0.282 56.500 56.100 0.197 0.000 0.651 413 R CB -2.132 28.288 30.300 0.199 0.000 1.142 413 R HN 0.275 nan 8.270 nan 0.000 0.441 414 P HA -0.007 nan 4.420 nan 0.000 0.271 414 P C 0.268 177.510 177.300 -0.096 0.000 1.233 414 P CA -0.076 62.952 63.100 -0.120 0.000 0.789 414 P CB 0.410 31.999 31.700 -0.186 0.000 0.951 415 N N -0.121 118.389 118.700 -0.316 0.000 2.455 415 N HA 0.118 4.860 4.740 0.004 0.000 0.258 415 N C -0.223 175.272 175.510 -0.026 0.000 1.158 415 N CA -0.535 52.485 53.050 -0.050 0.000 0.893 415 N CB -1.261 37.246 38.487 0.033 0.000 1.173 415 N HN 0.461 nan 8.380 nan 0.000 0.503 416 C N -3.183 116.043 119.300 -0.123 0.000 3.241 416 C HA 0.757 5.219 4.460 0.004 0.000 0.312 416 C C -3.018 171.621 174.990 -0.584 0.000 1.350 416 C CA -1.898 56.939 59.018 -0.302 0.000 1.415 416 C CB 1.484 29.067 27.740 -0.263 0.000 1.770 416 C HN 0.036 nan 8.230 nan 0.000 0.466 417 P HA 0.464 nan 4.420 nan 0.000 0.272 417 P C -0.876 176.181 177.300 -0.406 0.000 1.223 417 P CA 0.077 62.601 63.100 -0.960 0.000 0.784 417 P CB 0.338 31.248 31.700 -1.316 0.000 0.923 418 I N 1.180 121.617 120.570 -0.221 0.000 2.378 418 I HA 0.267 4.439 4.170 0.004 0.000 0.291 418 I C -0.534 175.570 176.117 -0.022 0.000 0.992 418 I CA -0.903 60.342 61.300 -0.092 0.000 1.154 418 I CB 1.814 39.786 38.000 -0.048 0.000 1.315 418 I HN -0.072 nan 8.210 nan 0.000 0.448 419 V N 5.769 125.693 119.914 0.017 0.000 2.328 419 V HA 0.194 4.316 4.120 0.004 0.000 0.278 419 V C -0.164 175.917 176.094 -0.022 0.000 1.021 419 V CA -0.604 61.709 62.300 0.022 0.000 0.838 419 V CB 1.450 33.352 31.823 0.130 0.000 0.999 419 V HN 0.871 nan 8.190 nan 0.000 0.447 420 C N 6.973 126.242 119.300 -0.051 0.000 2.347 420 C HA 0.677 5.140 4.460 0.004 0.000 0.353 420 C C 0.155 175.118 174.990 -0.046 0.000 1.273 420 C CA -0.235 58.764 59.018 -0.031 0.000 1.861 420 C CB 0.125 27.859 27.740 -0.011 0.000 2.420 420 C HN 0.686 nan 8.230 nan 0.000 0.542 421 V N 6.972 126.872 119.914 -0.023 0.000 2.350 421 V HA 0.530 4.653 4.120 0.004 0.000 0.276 421 V C 0.534 176.641 176.094 0.020 0.000 1.028 421 V CA 0.077 62.369 62.300 -0.013 0.000 0.860 421 V CB 1.229 33.026 31.823 -0.043 0.000 0.990 421 V HN 1.008 nan 8.190 nan 0.000 0.453 422 T N 1.956 116.558 114.554 0.080 0.000 2.916 422 T HA 0.417 4.769 4.350 0.004 0.000 0.292 422 T C 0.817 175.633 174.700 0.193 0.000 1.055 422 T CA 0.216 62.386 62.100 0.116 0.000 1.009 422 T CB 1.929 70.871 68.868 0.122 0.000 1.118 422 T HN 0.784 nan 8.240 nan 0.000 0.497 423 T N 0.791 115.458 114.554 0.189 0.000 3.163 423 T HA 0.391 4.744 4.350 0.004 0.000 0.252 423 T C 0.409 175.351 174.700 0.403 0.000 1.056 423 T CA -0.363 61.866 62.100 0.216 0.000 0.947 423 T CB -0.261 68.715 68.868 0.181 0.000 1.016 423 T HN 0.518 nan 8.240 nan 0.000 0.554 424 R N 0.283 121.011 120.500 0.381 0.000 2.476 424 R HA 0.529 4.871 4.340 0.004 0.000 0.305 424 R C 0.553 176.926 176.300 0.121 0.000 0.965 424 R CA -0.685 55.575 56.100 0.268 0.000 0.867 424 R CB 1.738 32.114 30.300 0.126 0.000 1.176 424 R HN 0.046 nan 8.270 nan 0.000 0.447 425 L N 1.761 122.854 121.223 -0.216 0.000 2.127 425 L HA -0.255 4.088 4.340 0.004 0.000 0.211 425 L C 2.497 179.267 176.870 -0.166 0.000 1.089 425 L CA 1.671 56.267 54.840 -0.406 0.000 0.757 425 L CB -0.128 41.553 42.059 -0.630 0.000 0.899 425 L HN 0.703 nan 8.230 nan 0.000 0.434 426 Q N -0.788 118.951 119.800 -0.101 0.000 2.230 426 Q HA -0.159 4.183 4.340 0.004 0.000 0.202 426 Q C 1.916 177.899 176.000 -0.028 0.000 0.963 426 Q CA 1.633 57.397 55.803 -0.066 0.000 0.866 426 Q CB 0.148 28.857 28.738 -0.049 0.000 0.931 426 Q HN 0.386 nan 8.270 nan 0.000 0.452 427 T N -0.285 114.270 114.554 0.001 0.000 2.777 427 T HA -0.167 4.185 4.350 0.004 0.000 0.266 427 T C 1.876 176.585 174.700 0.015 0.000 1.040 427 T CA 1.256 63.369 62.100 0.022 0.000 1.141 427 T CB -0.480 68.419 68.868 0.052 0.000 0.868 427 T HN 0.434 nan 8.240 nan 0.000 0.444 428 C N 1.373 120.680 119.300 0.011 0.000 2.398 428 C HA -0.086 4.377 4.460 0.004 0.000 0.276 428 C C 2.894 177.876 174.990 -0.013 0.000 1.222 428 C CA 0.683 59.700 59.018 -0.001 0.000 1.746 428 C CB -1.010 26.719 27.740 -0.017 0.000 2.039 428 C HN 0.538 nan 8.230 nan 0.000 0.470 429 R N 0.026 120.507 120.500 -0.030 0.000 2.073 429 R HA -0.105 4.237 4.340 0.004 0.000 0.229 429 R C 2.329 178.625 176.300 -0.007 0.000 1.120 429 R CA 1.145 57.229 56.100 -0.026 0.000 0.967 429 R CB -0.359 29.913 30.300 -0.047 0.000 0.862 429 R HN 0.655 nan 8.270 nan 0.000 0.436 430 Q N 0.486 120.283 119.800 -0.005 0.000 2.224 430 Q HA -0.062 4.280 4.340 0.004 0.000 0.203 430 Q C 1.950 177.964 176.000 0.023 0.000 0.970 430 Q CA 0.924 56.733 55.803 0.009 0.000 0.865 430 Q CB 0.060 28.802 28.738 0.007 0.000 0.922 430 Q HN 0.335 nan 8.270 nan 0.000 0.445 431 L N 0.773 122.008 121.223 0.020 0.000 2.465 431 L HA -0.104 4.239 4.340 0.004 0.000 0.224 431 L C 1.208 178.095 176.870 0.029 0.000 1.145 431 L CA 0.046 54.900 54.840 0.024 0.000 0.834 431 L CB -0.227 41.844 42.059 0.020 0.000 0.944 431 L HN 0.209 nan 8.230 nan 0.000 0.451 432 N N 0.839 119.557 118.700 0.030 0.000 2.513 432 N HA -0.151 4.591 4.740 0.004 0.000 0.187 432 N C 1.500 177.039 175.510 0.048 0.000 1.056 432 N CA 1.070 54.143 53.050 0.039 0.000 0.907 432 N CB -0.183 38.326 38.487 0.037 0.000 0.954 432 N HN 0.571 nan 8.380 nan 0.000 0.445 433 I N -3.990 116.611 120.570 0.051 0.000 3.928 433 I HA 0.234 4.406 4.170 0.004 0.000 0.335 433 I C -0.314 175.819 176.117 0.027 0.000 1.325 433 I CA -0.051 61.280 61.300 0.051 0.000 1.107 433 I CB 0.084 38.132 38.000 0.080 0.000 1.014 433 I HN -0.293 nan 8.210 nan 0.000 0.400 434 T N 2.959 117.529 114.554 0.025 0.000 2.767 434 T HA 0.349 4.701 4.350 0.004 0.000 0.284 434 T C -0.100 174.610 174.700 0.016 0.000 0.973 434 T CA -0.454 61.656 62.100 0.016 0.000 0.996 434 T CB 1.272 70.152 68.868 0.020 0.000 0.927 434 T HN 0.391 nan 8.240 nan 0.000 0.456 435 Q N 1.815 121.615 119.800 0.001 0.000 2.392 435 Q HA 0.477 4.819 4.340 0.004 0.000 0.262 435 Q C 1.159 177.174 176.000 0.025 0.000 1.003 435 Q CA 0.371 56.175 55.803 0.002 0.000 0.888 435 Q CB -0.149 28.568 28.738 -0.036 0.000 1.260 435 Q HN 0.837 nan 8.270 nan 0.000 0.435 436 G N -0.040 108.796 108.800 0.061 0.000 2.162 436 G HA2 -0.198 3.764 3.960 0.004 0.000 0.260 436 G HA3 -0.198 3.764 3.960 0.004 0.000 0.260 436 G C -0.287 174.640 174.900 0.045 0.000 0.976 436 G CA 0.071 45.230 45.100 0.099 0.000 0.655 436 G HN 0.687 nan 8.290 nan 0.000 0.533 437 V N -0.068 119.873 119.914 0.045 0.000 2.680 437 V HA 0.719 4.841 4.120 0.004 0.000 0.309 437 V C -0.051 176.074 176.094 0.051 0.000 1.052 437 V CA -0.766 61.550 62.300 0.028 0.000 0.908 437 V CB 1.983 33.819 31.823 0.021 0.000 1.001 437 V HN 0.353 nan 8.190 nan 0.000 0.431 438 E N 1.407 121.634 120.200 0.044 0.000 2.266 438 E HA 0.641 4.993 4.350 0.004 0.000 0.268 438 E C -1.241 175.281 176.600 -0.130 0.000 0.879 438 E CA -0.491 55.925 56.400 0.026 0.000 0.762 438 E CB 2.336 32.147 29.700 0.185 0.000 1.199 438 E HN 0.663 nan 8.360 nan 0.000 0.422 439 S N 0.989 116.597 115.700 -0.154 0.000 2.537 439 S HA 0.552 5.025 4.470 0.004 0.000 0.301 439 S C -0.785 173.661 174.600 -0.257 0.000 1.092 439 S CA -0.751 57.350 58.200 -0.165 0.000 1.048 439 S CB 1.607 64.778 63.200 -0.048 0.000 1.053 439 S HN 0.227 nan 8.310 nan 0.000 0.501 440 V N 3.246 123.044 119.914 -0.193 0.000 2.443 440 V HA 0.386 4.509 4.120 0.004 0.000 0.293 440 V C -0.853 175.296 176.094 0.092 0.000 1.021 440 V CA -0.726 61.502 62.300 -0.119 0.000 0.848 440 V CB 1.162 32.884 31.823 -0.168 0.000 0.998 440 V HN 0.845 nan 8.190 nan 0.000 0.424 441 F N 6.169 126.112 119.950 -0.011 0.000 2.456 441 F HA 0.527 5.056 4.527 0.004 0.000 0.358 441 F C -0.652 175.208 175.800 0.100 0.000 1.095 441 F CA -0.991 57.031 58.000 0.037 0.000 1.216 441 F CB 0.650 39.653 39.000 0.005 0.000 1.125 441 F HN 0.424 nan 8.300 nan 0.000 0.549 442 F N 6.747 126.349 119.950 -0.581 0.000 2.445 442 F HA 0.259 4.788 4.527 0.004 0.000 0.348 442 F C -0.537 174.704 175.800 -0.931 0.000 1.125 442 F CA -0.919 56.739 58.000 -0.569 0.000 0.983 442 F CB 0.431 39.285 39.000 -0.244 0.000 1.198 442 F HN 0.394 nan 8.300 nan 0.000 0.436 443 D N 5.157 124.755 120.400 -1.338 0.000 2.422 443 D HA 0.263 4.905 4.640 0.004 0.000 0.227 443 D C 0.912 176.844 176.300 -0.613 0.000 1.190 443 D CA 0.321 53.744 54.000 -0.961 0.000 0.905 443 D CB 1.548 41.974 40.800 -0.623 0.000 1.034 443 D HN 0.709 nan 8.370 nan 0.000 0.507 444 A N 3.992 126.654 122.820 -0.263 0.000 1.969 444 A HA -0.160 4.162 4.320 0.004 0.000 0.218 444 A C 1.739 179.227 177.584 -0.159 0.000 1.169 444 A CA 1.001 53.002 52.037 -0.059 0.000 0.635 444 A CB -0.004 19.119 19.000 0.204 0.000 0.810 444 A HN 0.488 nan 8.150 nan 0.000 0.445 445 D N -0.765 119.565 120.400 -0.117 0.000 2.264 445 D HA -0.099 4.544 4.640 0.004 0.000 0.208 445 D C 1.850 178.068 176.300 -0.136 0.000 0.966 445 D CA 1.361 55.296 54.000 -0.109 0.000 0.864 445 D CB 0.017 40.797 40.800 -0.033 0.000 0.933 445 D HN 0.671 nan 8.370 nan 0.000 0.499 446 K N 0.045 120.336 120.400 -0.181 0.000 2.168 446 K HA 0.092 4.414 4.320 0.004 0.000 0.201 446 K C 1.813 178.278 176.600 -0.225 0.000 1.049 446 K CA 0.337 56.513 56.287 -0.185 0.000 0.974 446 K CB 0.290 32.675 32.500 -0.192 0.000 0.792 446 K HN 0.036 nan 8.250 nan 0.000 0.463 447 L N -0.148 120.881 121.223 -0.323 0.000 2.556 447 L HA 0.371 4.713 4.340 0.004 0.000 0.226 447 L C 0.465 177.232 176.870 -0.172 0.000 1.089 447 L CA 0.022 54.668 54.840 -0.323 0.000 0.864 447 L CB 0.799 42.503 42.059 -0.593 0.000 1.067 447 L HN 0.422 nan 8.230 nan 0.000 0.477 448 G N -0.927 107.791 108.800 -0.138 0.000 2.484 448 G HA2 -0.145 3.817 3.960 0.004 0.000 0.685 448 G HA3 -0.145 3.817 3.960 0.004 0.000 0.685 448 G C -0.221 174.711 174.900 0.054 0.000 1.294 448 G CA -0.774 44.278 45.100 -0.079 0.000 0.879 448 G HN 0.035 nan 8.290 nan 0.000 0.646 449 H N 0.431 119.565 119.070 0.107 0.000 2.545 449 H HA 0.017 4.575 4.556 0.004 0.000 0.282 449 H C 1.686 177.064 175.328 0.083 0.000 1.020 449 H CA 1.709 57.814 56.048 0.095 0.000 1.243 449 H CB 0.062 29.851 29.762 0.046 0.000 1.377 449 H HN 0.867 nan 8.280 nan 0.000 0.581 450 D N 1.260 121.790 120.400 0.216 0.000 2.689 450 D HA -0.169 4.473 4.640 0.004 0.000 0.237 450 D C 1.345 177.645 176.300 -0.000 0.000 1.148 450 D CA 0.763 54.844 54.000 0.135 0.000 0.656 450 D CB -0.580 40.227 40.800 0.011 0.000 1.050 450 D HN 0.580 nan 8.370 nan 0.000 0.426 451 E N -0.866 119.353 120.200 0.032 0.000 2.209 451 E HA -0.154 4.198 4.350 0.004 0.000 0.196 451 E C 2.093 178.642 176.600 -0.085 0.000 0.993 451 E CA 1.549 57.939 56.400 -0.017 0.000 0.819 451 E CB -0.804 28.904 29.700 0.014 0.000 0.745 451 E HN 0.543 nan 8.360 nan 0.000 0.477 452 G N 0.805 109.545 108.800 -0.101 0.000 2.920 452 G HA2 -0.069 3.893 3.960 0.004 0.000 0.208 452 G HA3 -0.069 3.893 3.960 0.004 0.000 0.208 452 G C 0.547 175.305 174.900 -0.236 0.000 1.159 452 G CA 0.199 45.212 45.100 -0.145 0.000 0.784 452 G HN 0.155 nan 8.290 nan 0.000 0.535 453 K N -0.953 119.282 120.400 -0.275 0.000 3.572 453 K HA -0.233 4.089 4.320 0.004 0.000 0.306 453 K C 1.551 177.949 176.600 -0.337 0.000 1.286 453 K CA 1.633 57.700 56.287 -0.367 0.000 1.010 453 K CB -1.179 30.956 32.500 -0.608 0.000 1.268 453 K HN 0.509 nan 8.250 nan 0.000 0.438 454 E N -0.723 119.279 120.200 -0.330 0.000 2.110 454 E HA -0.133 4.219 4.350 0.004 0.000 0.193 454 E C 1.511 177.925 176.600 -0.310 0.000 0.988 454 E CA 1.838 58.047 56.400 -0.317 0.000 0.804 454 E CB -0.298 29.202 29.700 -0.334 0.000 0.745 454 E HN 0.668 nan 8.360 nan 0.000 0.458 455 H N 0.086 119.070 119.070 -0.143 0.000 2.389 455 H HA 0.136 4.695 4.556 0.004 0.000 0.299 455 H C 1.986 177.173 175.328 -0.234 0.000 1.081 455 H CA 1.168 57.159 56.048 -0.095 0.000 1.345 455 H CB 0.070 29.871 29.762 0.064 0.000 1.393 455 H HN -0.024 nan 8.280 nan 0.000 0.520 456 R N 0.208 120.449 120.500 -0.431 0.000 2.075 456 R HA -0.083 4.259 4.340 0.004 0.000 0.232 456 R C 2.246 178.427 176.300 -0.200 0.000 1.126 456 R CA 1.116 56.920 56.100 -0.493 0.000 0.963 456 R CB -0.200 29.722 30.300 -0.630 0.000 0.858 456 R HN 0.145 nan 8.270 nan 0.000 0.435 457 V N 0.973 120.787 119.914 -0.168 0.000 2.295 457 V HA -0.255 3.867 4.120 0.004 0.000 0.246 457 V C 2.435 178.513 176.094 -0.026 0.000 1.049 457 V CA 2.024 64.277 62.300 -0.078 0.000 1.024 457 V CB -0.721 31.056 31.823 -0.076 0.000 0.648 457 V HN 0.412 nan 8.190 nan 0.000 0.447 458 A N 0.030 122.837 122.820 -0.021 0.000 1.908 458 A HA -0.158 4.164 4.320 0.004 0.000 0.218 458 A C 2.434 180.057 177.584 0.066 0.000 1.181 458 A CA 2.189 54.244 52.037 0.030 0.000 0.627 458 A CB -0.840 18.190 19.000 0.050 0.000 0.818 458 A HN 0.593 nan 8.150 nan 0.000 0.445 459 A N -0.538 122.328 122.820 0.077 0.000 1.940 459 A HA 0.087 4.409 4.320 0.004 0.000 0.219 459 A C 2.384 180.039 177.584 0.118 0.000 1.176 459 A CA 2.042 54.151 52.037 0.120 0.000 0.631 459 A CB -1.332 17.768 19.000 0.168 0.000 0.814 459 A HN 0.715 nan 8.150 nan 0.000 0.446 460 G N -0.587 108.257 108.800 0.073 0.000 2.414 460 G HA2 -0.086 3.876 3.960 0.004 0.000 0.215 460 G HA3 -0.086 3.876 3.960 0.004 0.000 0.215 460 G C 1.512 176.502 174.900 0.150 0.000 1.188 460 G CA 1.192 46.352 45.100 0.100 0.000 0.783 460 G HN 0.316 nan 8.290 nan 0.000 0.537 461 V N 1.058 121.032 119.914 0.099 0.000 2.332 461 V HA -0.186 3.937 4.120 0.004 0.000 0.248 461 V C 2.689 178.839 176.094 0.093 0.000 1.055 461 V CA 2.354 64.708 62.300 0.091 0.000 1.038 461 V CB -0.395 31.462 31.823 0.057 0.000 0.651 461 V HN 0.457 nan 8.190 nan 0.000 0.450 462 E N 0.363 120.621 120.200 0.097 0.000 2.058 462 E HA -0.262 4.090 4.350 0.004 0.000 0.194 462 E C 1.936 178.588 176.600 0.087 0.000 0.997 462 E CA 1.781 58.229 56.400 0.080 0.000 0.801 462 E CB -0.581 29.170 29.700 0.086 0.000 0.746 462 E HN 0.520 nan 8.360 nan 0.000 0.450 463 F N 0.719 120.674 119.950 0.007 0.000 2.091 463 F HA -0.242 4.287 4.527 0.004 0.000 0.299 463 F C 2.102 177.868 175.800 -0.057 0.000 1.103 463 F CA 2.141 60.135 58.000 -0.010 0.000 1.228 463 F CB -0.692 38.324 39.000 0.028 0.000 0.984 463 F HN 0.131 nan 8.300 nan 0.000 0.477 464 A N 0.106 123.011 122.820 0.142 0.000 1.908 464 A HA -0.228 4.095 4.320 0.004 0.000 0.218 464 A C 2.196 179.680 177.584 -0.168 0.000 1.181 464 A CA 2.019 54.082 52.037 0.043 0.000 0.627 464 A CB -0.669 18.468 19.000 0.228 0.000 0.818 464 A HN 0.510 nan 8.150 nan 0.000 0.445 465 K N 0.371 120.714 120.400 -0.095 0.000 2.057 465 K HA -0.110 4.212 4.320 0.004 0.000 0.206 465 K C 2.353 178.834 176.600 -0.199 0.000 1.050 465 K CA 1.538 57.758 56.287 -0.112 0.000 0.935 465 K CB -0.264 32.204 32.500 -0.053 0.000 0.715 465 K HN 0.637 nan 8.250 nan 0.000 0.439 466 S N 1.216 116.771 115.700 -0.243 0.000 2.419 466 S HA -0.101 4.372 4.470 0.004 0.000 0.235 466 S C 1.598 175.954 174.600 -0.406 0.000 1.019 466 S CA 0.998 59.030 58.200 -0.280 0.000 0.982 466 S CB -0.077 62.969 63.200 -0.256 0.000 0.789 466 S HN 0.097 nan 8.310 nan 0.000 0.490 467 K N 0.774 120.783 120.400 -0.652 0.000 2.444 467 K HA 0.241 4.564 4.320 0.004 0.000 0.193 467 K C 1.461 177.709 176.600 -0.587 0.000 1.024 467 K CA 0.642 56.452 56.287 -0.796 0.000 1.077 467 K CB -0.353 31.241 32.500 -1.510 0.000 0.833 467 K HN 0.628 nan 8.250 nan 0.000 0.517 468 G N 1.151 109.727 108.800 -0.373 0.000 2.159 468 G HA2 -0.296 3.666 3.960 0.004 0.000 0.256 468 G HA3 -0.296 3.666 3.960 0.004 0.000 0.256 468 G C 0.590 175.480 174.900 -0.018 0.000 0.977 468 G CA 0.261 45.269 45.100 -0.154 0.000 0.652 468 G HN 0.204 nan 8.290 nan 0.000 0.531 469 Y N -0.096 120.167 120.300 -0.061 0.000 2.286 469 Y HA 0.325 4.877 4.550 0.003 0.000 0.293 469 Y C 1.858 177.735 175.900 -0.038 0.000 1.124 469 Y CA 0.658 58.728 58.100 -0.051 0.000 1.178 469 Y CB -0.403 38.009 38.460 -0.080 0.000 1.010 469 Y HN 0.737 nan 8.280 nan 0.000 0.536 470 V N -0.802 119.178 119.914 0.111 0.000 2.962 470 V HA 0.663 4.786 4.120 0.004 0.000 0.313 470 V C -0.718 175.384 176.094 0.014 0.000 1.099 470 V CA -1.128 61.206 62.300 0.057 0.000 0.971 470 V CB 1.940 33.798 31.823 0.058 0.000 1.028 470 V HN 0.230 nan 8.190 nan 0.000 0.430 471 Q N 0.681 120.482 119.800 0.001 0.000 2.683 471 Q HA 0.552 4.895 4.340 0.004 0.000 0.302 471 Q C -0.713 175.273 176.000 -0.023 0.000 1.042 471 Q CA -0.792 55.003 55.803 -0.013 0.000 0.773 471 Q CB 1.667 30.396 28.738 -0.015 0.000 1.508 471 Q HN 0.713 nan 8.270 nan 0.000 0.459 472 T N 0.664 115.203 114.554 -0.025 0.000 2.867 472 T HA 0.244 4.597 4.350 0.004 0.000 0.290 472 T C 1.128 175.794 174.700 -0.056 0.000 1.025 472 T CA 1.366 63.446 62.100 -0.034 0.000 1.146 472 T CB -0.240 68.611 68.868 -0.027 0.000 1.024 472 T HN 1.095 nan 8.240 nan 0.000 0.519 473 G N 2.764 111.517 108.800 -0.079 0.000 2.225 473 G HA2 -0.219 3.743 3.960 0.004 0.000 0.254 473 G HA3 -0.219 3.743 3.960 0.004 0.000 0.254 473 G C -0.073 174.697 174.900 -0.217 0.000 0.988 473 G CA -0.021 44.997 45.100 -0.136 0.000 0.625 473 G HN 0.705 nan 8.290 nan 0.000 0.527 474 D N -0.301 120.010 120.400 -0.149 0.000 2.354 474 D HA 0.558 5.200 4.640 0.004 0.000 0.247 474 D C 0.172 176.389 176.300 -0.138 0.000 1.138 474 D CA -0.054 53.856 54.000 -0.150 0.000 0.958 474 D CB 0.411 41.185 40.800 -0.042 0.000 1.144 474 D HN 0.111 nan 8.370 nan 0.000 0.458 475 Y N -0.117 120.178 120.300 -0.008 0.000 2.320 475 Y HA 0.338 4.890 4.550 0.003 0.000 0.324 475 Y C 0.422 176.310 175.900 -0.019 0.000 1.190 475 Y CA -0.969 57.122 58.100 -0.014 0.000 1.215 475 Y CB 1.353 39.801 38.460 -0.020 0.000 1.221 475 Y HN 0.220 nan 8.280 nan 0.000 0.486 476 C N 3.367 122.773 119.300 0.176 0.000 2.535 476 C HA 0.814 5.277 4.460 0.004 0.000 0.319 476 C C -1.112 173.900 174.990 0.037 0.000 1.171 476 C CA -0.646 58.419 59.018 0.079 0.000 1.394 476 C CB -0.005 27.777 27.740 0.069 0.000 1.990 476 C HN 0.595 nan 8.230 nan 0.000 0.466 477 V N 6.428 126.338 119.914 -0.007 0.000 2.394 477 V HA 0.518 4.640 4.120 0.004 0.000 0.282 477 V C -0.020 176.058 176.094 -0.025 0.000 1.031 477 V CA -0.247 62.031 62.300 -0.038 0.000 0.881 477 V CB 1.513 33.292 31.823 -0.073 0.000 0.982 477 V HN 0.751 nan 8.190 nan 0.000 0.451 478 V N 6.475 126.375 119.914 -0.022 0.000 2.459 478 V HA 0.570 4.692 4.120 0.004 0.000 0.295 478 V C -0.209 175.866 176.094 -0.031 0.000 1.029 478 V CA -0.566 61.735 62.300 0.001 0.000 0.874 478 V CB 1.894 33.741 31.823 0.041 0.000 0.985 478 V HN 0.755 nan 8.190 nan 0.000 0.438 479 I N 5.455 126.014 120.570 -0.018 0.000 2.647 479 I HA 0.836 5.009 4.170 0.004 0.000 0.295 479 I C -1.044 175.072 176.117 -0.002 0.000 1.078 479 I CA -0.238 61.016 61.300 -0.076 0.000 1.048 479 I CB 2.221 40.179 38.000 -0.070 0.000 1.239 479 I HN 1.061 nan 8.210 nan 0.000 0.421 480 H N 4.660 123.691 119.070 -0.066 0.000 2.902 480 H HA 0.907 5.466 4.556 0.004 0.000 0.297 480 H C -1.668 173.589 175.328 -0.119 0.000 1.406 480 H CA -0.431 55.568 56.048 -0.083 0.000 1.134 480 H CB 1.225 30.936 29.762 -0.086 0.000 1.833 480 H HN 0.753 nan 8.280 nan 0.000 0.527 489 A N 1.074 123.621 122.820 -0.455 0.000 2.517 489 A HA 0.446 4.768 4.320 0.004 0.000 0.300 489 A C -1.031 176.393 177.584 -0.267 0.000 1.225 489 A CA -0.065 51.843 52.037 -0.216 0.000 0.883 489 A CB -1.007 18.008 19.000 0.025 0.000 1.459 489 A HN 0.886 nan 8.150 nan 0.000 0.437 490 N N 0.559 119.042 118.700 -0.361 0.000 2.235 490 N HA 0.300 5.043 4.740 0.004 0.000 0.231 490 N C -0.063 175.330 175.510 -0.194 0.000 1.177 490 N CA -0.190 52.722 53.050 -0.230 0.000 0.874 490 N CB 0.632 38.968 38.487 -0.252 0.000 1.097 490 N HN 0.540 nan 8.380 nan 0.000 0.518 491 Q N 0.539 120.177 119.800 -0.270 0.000 2.289 491 Q HA 0.417 4.760 4.340 0.004 0.000 0.270 491 Q C -1.679 174.079 176.000 -0.404 0.000 1.038 491 Q CA -0.520 55.068 55.803 -0.358 0.000 0.812 491 Q CB 2.218 30.649 28.738 -0.512 0.000 1.300 491 Q HN 0.181 nan 8.270 nan 0.000 0.427 492 T N 3.146 117.538 114.554 -0.270 0.000 2.909 492 T HA 0.706 5.059 4.350 0.004 0.000 0.299 492 T C -1.154 173.461 174.700 -0.141 0.000 1.073 492 T CA -0.815 61.171 62.100 -0.190 0.000 0.999 492 T CB 1.298 70.090 68.868 -0.128 0.000 1.098 492 T HN 0.559 nan 8.240 nan 0.000 0.477 493 R N 1.145 121.588 120.500 -0.096 0.000 2.698 493 R HA 0.618 4.961 4.340 0.004 0.000 0.275 493 R C -1.193 175.069 176.300 -0.063 0.000 1.001 493 R CA -0.897 55.167 56.100 -0.060 0.000 0.896 493 R CB 2.096 32.386 30.300 -0.015 0.000 1.218 493 R HN 0.502 nan 8.270 nan 0.000 0.462 494 I N 3.436 123.957 120.570 -0.081 0.000 2.328 494 I HA 0.295 4.468 4.170 0.004 0.000 0.287 494 I C -0.439 175.657 176.117 -0.036 0.000 1.012 494 I CA -0.664 60.568 61.300 -0.113 0.000 1.195 494 I CB 1.429 39.273 38.000 -0.260 0.000 1.350 494 I HN 0.347 nan 8.210 nan 0.000 0.464 495 L N 7.086 128.335 121.223 0.045 0.000 2.295 495 L HA 0.484 4.827 4.340 0.004 0.000 0.285 495 L C -0.784 176.215 176.870 0.215 0.000 1.035 495 L CA -0.826 54.072 54.840 0.097 0.000 0.806 495 L CB 1.521 43.618 42.059 0.064 0.000 1.214 495 L HN 0.462 nan 8.230 nan 0.000 0.426 496 L N 5.988 127.333 121.223 0.203 0.000 2.313 496 L HA 0.284 4.626 4.340 0.004 0.000 0.282 496 L C -0.341 176.566 176.870 0.061 0.000 1.092 496 L CA 0.253 55.182 54.840 0.149 0.000 0.831 496 L CB 1.206 43.324 42.059 0.099 0.000 1.159 496 L HN 0.389 nan 8.230 nan 0.000 0.442 497 V N 5.783 125.714 119.914 0.029 0.000 2.572 497 V HA 0.119 4.241 4.120 0.004 0.000 0.291 497 V C 0.670 176.762 176.094 -0.004 0.000 1.039 497 V CA -0.328 61.981 62.300 0.016 0.000 1.055 497 V CB 0.728 32.558 31.823 0.011 0.000 0.969 497 V HN 0.796 nan 8.190 nan 0.000 0.482 498 E N 0.000 120.202 120.200 0.003 0.000 2.725 498 E HA 0.000 4.352 4.350 0.004 0.000 0.291 498 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 498 E CB 0.000 29.702 29.700 0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440