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 1t9k_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLKTKTXEWS GNSLKLLDQR KLPFIEEYVE CKTHEEVAHA IKEXIVRGAP DATA SEQUENCE AIGVAAAFGY VLGLRDYKTG SLTDWXKQVK ETLARTRPTA VNLFWALNRX DATA SEQUENCE EKVFFENADR ENLFEILENE ALKXAYEDIE VNKAIGKNGA QLIKDGSTIL DATA SEQUENCE THCNAGALAT VDYGTALGVI RAAVESGKRI RVFADETRPY LQGARLTAWE DATA SEQUENCE LXKDGIEVYV ITDNXAGWLX KRGLIDAVVV GADRIALNGD TANKIGTYSL DATA SEQUENCE AVLAKRNNIP FYVAAPVSTI DPTIRSGEEI PIEERRPEEV THCGGNRIAP DATA SEQUENCE EGVKVLNPAF DVTENTLITA IITEKGVIRP PFEENIKKIL E 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.819 176.600 0.366 0.000 0.988 2 K CA 0.000 56.467 56.287 0.300 0.000 0.838 2 K CB 0.000 32.748 32.500 0.414 0.000 1.064 3 L N 1.580 122.980 121.223 0.294 0.000 2.562 3 L HA 0.491 4.831 4.340 -0.000 0.000 0.266 3 L C -2.246 174.721 176.870 0.161 0.000 0.949 3 L CA -0.248 54.762 54.840 0.284 0.000 0.879 3 L CB 1.866 44.126 42.059 0.335 0.000 1.278 3 L HN -0.015 nan 8.230 nan 0.000 0.404 4 K N 2.897 123.373 120.400 0.126 0.000 2.705 4 K HA 0.740 5.060 4.320 -0.000 0.000 0.238 4 K C -1.058 175.594 176.600 0.087 0.000 0.996 4 K CA 0.134 56.462 56.287 0.069 0.000 1.007 4 K CB 1.116 33.634 32.500 0.031 0.000 1.206 4 K HN 0.763 nan 8.250 nan 0.000 0.488 5 T N -0.603 114.017 114.554 0.111 0.000 2.888 5 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 5 T C 0.648 175.459 174.700 0.184 0.000 1.063 5 T CA -0.821 61.363 62.100 0.141 0.000 1.010 5 T CB 1.263 70.228 68.868 0.161 0.000 1.214 5 T HN 0.192 nan 8.240 nan 0.000 0.533 6 K N 0.610 121.139 120.400 0.216 0.000 2.147 6 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 6 K C 1.129 177.922 176.600 0.321 0.000 1.049 6 K CA 0.940 57.407 56.287 0.301 0.000 0.936 6 K CB -0.729 31.950 32.500 0.297 0.000 0.722 6 K HN 0.716 nan 8.250 nan 0.000 0.446 10 W N 6.361 127.541 121.300 -0.202 0.000 2.291 10 W HA 0.275 4.935 4.660 -0.000 0.000 0.312 10 W C 0.162 176.603 176.519 -0.129 0.000 1.061 10 W CA -0.231 56.934 57.345 -0.299 0.000 1.296 10 W CB 1.544 30.668 29.460 -0.559 0.000 1.223 10 W HN 0.637 nan 8.180 nan 0.000 0.421 11 S N 3.119 118.409 115.700 -0.684 0.000 2.575 11 S HA 0.208 4.678 4.470 -0.000 0.000 0.215 11 S C 1.353 175.547 174.600 -0.676 0.000 0.966 11 S CA 0.515 58.402 58.200 -0.522 0.000 0.911 11 S CB 0.284 63.268 63.200 -0.359 0.000 0.780 11 S HN 1.144 nan 8.310 nan 0.000 0.514 12 G N 2.659 110.609 108.800 -1.416 0.000 2.199 12 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 12 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 12 G C 0.691 175.308 174.900 -0.472 0.000 0.982 12 G CA 0.421 45.089 45.100 -0.719 0.000 0.632 12 G HN 0.734 nan 8.290 nan 0.000 0.529 13 N N -0.798 117.471 118.700 -0.718 0.000 2.149 13 N HA 0.185 4.925 4.740 -0.000 0.000 0.229 13 N C 0.493 175.818 175.510 -0.307 0.000 1.284 13 N CA 1.215 54.072 53.050 -0.323 0.000 0.864 13 N CB 0.528 38.882 38.487 -0.222 0.000 1.169 13 N HN 1.198 nan 8.380 nan 0.000 0.478 14 S N 0.315 115.689 115.700 -0.543 0.000 2.541 14 S HA 0.586 5.056 4.470 -0.000 0.000 0.271 14 S C -1.260 173.209 174.600 -0.218 0.000 1.133 14 S CA -0.907 57.155 58.200 -0.230 0.000 0.876 14 S CB 2.227 65.356 63.200 -0.119 0.000 1.105 14 S HN 0.136 nan 8.310 nan 0.000 0.470 15 L N 2.192 123.496 121.223 0.134 0.000 2.264 15 L HA 0.602 4.942 4.340 -0.000 0.000 0.289 15 L C -0.656 176.282 176.870 0.112 0.000 1.044 15 L CA -0.055 54.915 54.840 0.218 0.000 0.807 15 L CB 0.629 42.873 42.059 0.309 0.000 1.192 15 L HN 0.650 nan 8.230 nan 0.000 0.425 16 K N 6.774 127.221 120.400 0.077 0.000 2.213 16 K HA 0.509 4.829 4.320 -0.000 0.000 0.270 16 K C -1.161 175.565 176.600 0.209 0.000 1.002 16 K CA -0.312 56.037 56.287 0.104 0.000 0.868 16 K CB 1.520 34.014 32.500 -0.010 0.000 1.093 16 K HN 0.609 nan 8.250 nan 0.000 0.454 17 L N 3.375 124.757 121.223 0.265 0.000 2.362 17 L HA 0.362 4.702 4.340 -0.000 0.000 0.275 17 L C -0.292 176.691 176.870 0.190 0.000 0.998 17 L CA -1.331 53.653 54.840 0.239 0.000 0.820 17 L CB 1.607 43.746 42.059 0.133 0.000 1.270 17 L HN 0.320 nan 8.230 nan 0.000 0.415 18 L N 2.974 124.224 121.223 0.045 0.000 2.418 18 L HA 0.129 4.469 4.340 -0.000 0.000 0.274 18 L C 0.299 177.006 176.870 -0.272 0.000 1.135 18 L CA 0.307 54.854 54.840 -0.487 0.000 0.870 18 L CB 0.275 42.112 42.059 -0.370 0.000 1.154 18 L HN 0.450 nan 8.230 nan 0.000 0.462 19 D N 4.302 124.519 120.400 -0.304 0.000 2.385 19 D HA -0.029 4.611 4.640 -0.000 0.000 0.260 19 D C 0.634 176.813 176.300 -0.202 0.000 1.326 19 D CA 0.411 54.305 54.000 -0.177 0.000 1.023 19 D CB 0.488 41.200 40.800 -0.147 0.000 1.083 19 D HN 0.676 nan 8.370 nan 0.000 0.517 20 Q N 2.075 121.793 119.800 -0.138 0.000 2.515 20 Q HA -0.089 4.251 4.340 -0.000 0.000 0.214 20 Q C 1.351 177.269 176.000 -0.137 0.000 0.971 20 Q CA 0.389 56.107 55.803 -0.142 0.000 0.952 20 Q CB 0.241 28.957 28.738 -0.037 0.000 0.999 20 Q HN 0.523 nan 8.270 nan 0.000 0.524 21 R N -1.183 119.250 120.500 -0.112 0.000 2.397 21 R HA 0.157 4.497 4.340 -0.000 0.000 0.241 21 R C 0.987 177.157 176.300 -0.217 0.000 0.914 21 R CA 0.020 56.025 56.100 -0.159 0.000 1.071 21 R CB 0.342 30.660 30.300 0.030 0.000 1.116 21 R HN -0.052 nan 8.270 nan 0.000 0.524 22 K N 0.611 120.879 120.400 -0.220 0.000 2.373 22 K HA 0.286 4.606 4.320 -0.000 0.000 0.200 22 K C 0.238 176.669 176.600 -0.282 0.000 1.054 22 K CA -0.241 55.925 56.287 -0.202 0.000 1.065 22 K CB 0.642 33.055 32.500 -0.146 0.000 0.886 22 K HN 0.042 nan 8.250 nan 0.000 0.546 23 L N 2.541 123.523 121.223 -0.401 0.000 2.476 23 L HA 0.058 4.398 4.340 -0.000 0.000 0.264 23 L C -1.434 175.089 176.870 -0.577 0.000 1.224 23 L CA -0.965 53.530 54.840 -0.575 0.000 0.821 23 L CB 0.434 42.041 42.059 -0.753 0.000 1.101 23 L HN -0.043 nan 8.230 nan 0.000 0.488 24 P HA 0.075 nan 4.420 nan 0.000 0.268 24 P C 0.492 177.451 177.300 -0.568 0.000 1.329 24 P CA 0.345 62.945 63.100 -0.834 0.000 0.899 24 P CB 0.330 31.644 31.700 -0.643 0.000 1.378 25 F N -0.065 119.803 119.950 -0.138 0.000 2.731 25 F HA 0.338 4.865 4.527 0.000 0.000 0.298 25 F C 1.301 177.061 175.800 -0.068 0.000 1.106 25 F CA -0.278 57.685 58.000 -0.061 0.000 1.329 25 F CB 0.081 39.055 39.000 -0.044 0.000 1.100 25 F HN -0.220 nan 8.300 nan 0.000 0.592 26 I N 0.398 120.965 120.570 -0.005 0.000 2.465 26 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 26 I C -0.532 175.507 176.117 -0.130 0.000 1.014 26 I CA -0.457 60.823 61.300 -0.033 0.000 1.093 26 I CB 2.118 40.096 38.000 -0.036 0.000 1.267 26 I HN -0.090 nan 8.210 nan 0.000 0.431 27 E N 6.861 127.014 120.200 -0.079 0.000 2.916 27 E HA 0.197 4.547 4.350 -0.000 0.000 0.217 27 E C -0.997 175.545 176.600 -0.096 0.000 1.100 27 E CA -0.336 55.989 56.400 -0.125 0.000 0.891 27 E CB 0.959 30.657 29.700 -0.002 0.000 1.311 27 E HN 0.585 nan 8.360 nan 0.000 0.421 28 E N 0.805 120.907 120.200 -0.164 0.000 2.281 28 E HA 0.431 4.781 4.350 -0.000 0.000 0.262 28 E C -0.948 175.518 176.600 -0.224 0.000 0.933 28 E CA -0.952 55.403 56.400 -0.076 0.000 0.809 28 E CB 1.522 31.213 29.700 -0.015 0.000 1.242 28 E HN 0.113 nan 8.360 nan 0.000 0.418 29 Y N 0.179 120.481 120.300 0.004 0.000 2.377 29 Y HA 0.351 4.901 4.550 -0.000 0.000 0.339 29 Y C -0.303 175.604 175.900 0.013 0.000 1.011 29 Y CA -0.993 57.113 58.100 0.009 0.000 1.093 29 Y CB 2.187 40.657 38.460 0.016 0.000 1.201 29 Y HN 0.268 nan 8.280 nan 0.000 0.455 30 V N 3.326 123.323 119.914 0.139 0.000 2.407 30 V HA 0.187 4.307 4.120 -0.000 0.000 0.278 30 V C -0.127 176.040 176.094 0.122 0.000 1.037 30 V CA -0.873 61.489 62.300 0.103 0.000 0.900 30 V CB 1.294 33.162 31.823 0.075 0.000 0.983 30 V HN 0.728 nan 8.190 nan 0.000 0.459 31 E N 3.538 123.794 120.200 0.094 0.000 2.249 31 E HA 0.366 4.716 4.350 -0.000 0.000 0.280 31 E C -1.320 175.326 176.600 0.078 0.000 1.016 31 E CA -0.519 55.927 56.400 0.076 0.000 0.830 31 E CB 1.074 30.799 29.700 0.042 0.000 1.081 31 E HN 0.749 nan 8.360 nan 0.000 0.395 32 C N 5.149 124.504 119.300 0.092 0.000 2.293 32 C HA 0.320 4.780 4.460 -0.000 0.000 0.323 32 C C 0.892 175.951 174.990 0.116 0.000 1.240 32 C CA -0.665 58.419 59.018 0.109 0.000 1.497 32 C CB 0.370 28.195 27.740 0.141 0.000 2.171 32 C HN 0.856 nan 8.230 nan 0.000 0.465 33 K N 0.737 121.194 120.400 0.094 0.000 2.334 33 K HA 0.077 4.397 4.320 -0.000 0.000 0.195 33 K C 1.039 177.727 176.600 0.146 0.000 1.045 33 K CA 0.571 56.918 56.287 0.099 0.000 1.004 33 K CB 0.373 32.907 32.500 0.056 0.000 0.837 33 K HN 0.831 nan 8.250 nan 0.000 0.510 34 T N -2.185 112.453 114.554 0.140 0.000 2.910 34 T HA 0.139 4.489 4.350 -0.000 0.000 0.287 34 T C 1.074 175.880 174.700 0.176 0.000 1.050 34 T CA -0.858 61.347 62.100 0.176 0.000 1.011 34 T CB 1.256 70.197 68.868 0.121 0.000 1.195 34 T HN 0.174 nan 8.240 nan 0.000 0.540 35 H N -0.044 119.097 119.070 0.118 0.000 2.462 35 H HA 0.127 4.683 4.556 -0.000 0.000 0.292 35 H C 1.204 176.568 175.328 0.061 0.000 1.049 35 H CA 1.442 57.536 56.048 0.078 0.000 1.334 35 H CB -0.159 29.610 29.762 0.013 0.000 1.404 35 H HN 0.805 nan 8.280 nan 0.000 0.544 36 E N 0.984 120.794 120.200 -0.649 0.000 2.152 36 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 36 E C 1.966 178.497 176.600 -0.114 0.000 0.983 36 E CA 0.778 56.919 56.400 -0.433 0.000 0.818 36 E CB 0.122 29.593 29.700 -0.383 0.000 0.758 36 E HN 0.685 nan 8.360 nan 0.000 0.467 37 E N 0.461 120.634 120.200 -0.046 0.000 2.150 37 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 37 E C 2.142 178.808 176.600 0.110 0.000 0.985 37 E CA 0.716 57.144 56.400 0.046 0.000 0.814 37 E CB 0.168 29.896 29.700 0.048 0.000 0.752 37 E HN 0.051 nan 8.360 nan 0.000 0.466 38 V N 1.261 121.230 119.914 0.091 0.000 2.379 38 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 38 V C 2.313 178.452 176.094 0.074 0.000 1.044 38 V CA 1.704 64.067 62.300 0.105 0.000 1.036 38 V CB -0.546 31.357 31.823 0.134 0.000 0.664 38 V HN 0.299 nan 8.190 nan 0.000 0.453 39 A N -0.339 122.513 122.820 0.052 0.000 1.908 39 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 39 A C 2.092 179.704 177.584 0.047 0.000 1.181 39 A CA 2.514 54.570 52.037 0.032 0.000 0.627 39 A CB -0.860 18.146 19.000 0.010 0.000 0.818 39 A HN 0.772 nan 8.150 nan 0.000 0.445 40 H N -0.092 118.965 119.070 -0.022 0.000 2.321 40 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 40 H C 2.141 177.466 175.328 -0.004 0.000 1.087 40 H CA 1.921 57.960 56.048 -0.015 0.000 1.319 40 H CB -0.337 29.415 29.762 -0.017 0.000 1.379 40 H HN 0.370 nan 8.280 nan 0.000 0.501 41 A N 0.652 123.463 122.820 -0.016 0.000 1.978 41 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 41 A C 2.537 180.064 177.584 -0.093 0.000 1.170 41 A CA 1.695 53.692 52.037 -0.066 0.000 0.636 41 A CB -0.808 18.217 19.000 0.042 0.000 0.810 41 A HN 0.549 nan 8.150 nan 0.000 0.448 42 I N -0.644 119.890 120.570 -0.060 0.000 2.193 42 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 42 I C 2.436 178.498 176.117 -0.092 0.000 1.084 42 I CA 1.540 62.806 61.300 -0.058 0.000 1.365 42 I CB -0.331 37.646 38.000 -0.038 0.000 1.064 42 I HN 0.278 nan 8.210 nan 0.000 0.410 43 K N 0.397 120.735 120.400 -0.104 0.000 2.057 43 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 43 K C 0.926 177.433 176.600 -0.154 0.000 1.049 43 K CA 0.835 57.059 56.287 -0.104 0.000 0.931 43 K CB -0.134 32.323 32.500 -0.072 0.000 0.714 43 K HN 0.253 nan 8.250 nan 0.000 0.440 47 V N 2.868 122.782 119.914 0.001 0.000 2.680 47 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 47 V C -1.390 174.709 176.094 0.008 0.000 1.052 47 V CA -0.103 62.209 62.300 0.021 0.000 0.908 47 V CB 1.813 33.662 31.823 0.044 0.000 1.001 47 V HN 0.452 nan 8.190 nan 0.000 0.431 48 R N 3.515 124.030 120.500 0.024 0.000 2.733 48 R HA 0.913 5.253 4.340 -0.000 0.000 0.272 48 R C -0.321 176.003 176.300 0.039 0.000 1.029 48 R CA -0.462 55.645 56.100 0.013 0.000 0.888 48 R CB 0.711 30.997 30.300 -0.025 0.000 1.251 48 R HN 2.081 nan 8.270 nan 0.000 0.464 49 G N -0.476 108.351 108.800 0.044 0.000 3.448 49 G HA2 0.417 4.377 3.960 -0.000 0.000 0.685 49 G HA3 0.417 4.377 3.960 -0.000 0.000 0.685 49 G C 0.571 175.493 174.900 0.036 0.000 1.151 49 G CA -0.006 45.126 45.100 0.055 0.000 1.023 49 G HN 1.211 nan 8.290 nan 0.000 0.499 50 A N 4.382 127.219 122.820 0.029 0.000 1.883 50 A HA -0.117 4.203 4.320 -0.000 0.000 0.222 50 A C 0.752 178.327 177.584 -0.016 0.000 1.339 50 A CA 3.100 55.132 52.037 -0.010 0.000 0.692 50 A CB -1.458 17.523 19.000 -0.032 0.000 0.845 50 A HN 0.647 nan 8.150 nan 0.000 0.467 51 P HA -0.176 nan 4.420 nan 0.000 0.213 51 P C 1.833 179.149 177.300 0.027 0.000 1.170 51 P CA 2.291 65.384 63.100 -0.012 0.000 0.902 51 P CB -0.272 31.424 31.700 -0.007 0.000 0.789 52 A N -0.893 121.954 122.820 0.045 0.000 1.948 52 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 52 A C 2.251 179.869 177.584 0.057 0.000 1.177 52 A CA 1.681 53.760 52.037 0.069 0.000 0.636 52 A CB -1.747 17.299 19.000 0.076 0.000 0.815 52 A HN 0.133 nan 8.150 nan 0.000 0.449 53 I N -0.589 119.997 120.570 0.028 0.000 2.226 53 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 53 I C 2.713 178.824 176.117 -0.010 0.000 1.100 53 I CA 1.082 62.384 61.300 0.003 0.000 1.374 53 I CB -0.684 37.300 38.000 -0.026 0.000 1.057 53 I HN 0.415 nan 8.210 nan 0.000 0.413 54 G N 0.637 109.435 108.800 -0.004 0.000 2.459 54 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 54 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 54 G C 1.695 176.597 174.900 0.003 0.000 1.183 54 G CA 1.020 46.124 45.100 0.007 0.000 0.776 54 G HN 0.238 nan 8.290 nan 0.000 0.552 55 V N 1.708 121.643 119.914 0.034 0.000 2.295 55 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 55 V C 3.359 179.488 176.094 0.058 0.000 1.049 55 V CA 2.006 64.311 62.300 0.008 0.000 1.024 55 V CB -1.049 30.822 31.823 0.081 0.000 0.648 55 V HN 0.482 nan 8.190 nan 0.000 0.447 56 A N 0.127 123.023 122.820 0.126 0.000 1.948 56 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 56 A C 2.396 180.053 177.584 0.122 0.000 1.177 56 A CA 2.350 54.494 52.037 0.178 0.000 0.636 56 A CB -0.762 18.311 19.000 0.122 0.000 0.815 56 A HN 0.606 nan 8.150 nan 0.000 0.449 57 A N -0.447 122.390 122.820 0.028 0.000 1.929 57 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 57 A C 2.466 180.023 177.584 -0.046 0.000 1.176 57 A CA 1.758 53.788 52.037 -0.012 0.000 0.628 57 A CB -0.881 18.070 19.000 -0.081 0.000 0.816 57 A HN 1.041 nan 8.150 nan 0.000 0.444 58 A N -1.111 121.623 122.820 -0.143 0.000 1.933 58 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 58 A C 1.874 179.273 177.584 -0.308 0.000 1.175 58 A CA 1.478 53.344 52.037 -0.284 0.000 0.628 58 A CB -0.689 18.049 19.000 -0.436 0.000 0.814 58 A HN 0.441 nan 8.150 nan 0.000 0.444 59 F N 0.332 120.167 119.950 -0.191 0.000 2.259 59 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 59 F C 2.558 178.307 175.800 -0.085 0.000 1.088 59 F CA 0.678 58.500 58.000 -0.297 0.000 1.358 59 F CB -0.809 37.979 39.000 -0.354 0.000 1.040 59 F HN 0.271 nan 8.300 nan 0.000 0.505 60 G N -1.454 107.447 108.800 0.168 0.000 2.422 60 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 60 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 60 G C 1.615 176.606 174.900 0.152 0.000 1.146 60 G CA 0.686 45.895 45.100 0.183 0.000 0.769 60 G HN 0.364 nan 8.290 nan 0.000 0.547 61 Y N 1.626 121.882 120.300 -0.073 0.000 2.181 61 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 61 Y C 2.925 178.740 175.900 -0.142 0.000 1.146 61 Y CA 1.790 59.796 58.100 -0.157 0.000 1.164 61 Y CB -0.368 37.954 38.460 -0.230 0.000 0.982 61 Y HN 0.124 nan 8.280 nan 0.000 0.515 62 V N -1.264 118.595 119.914 -0.092 0.000 2.358 62 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 62 V C 2.114 178.215 176.094 0.011 0.000 1.047 62 V CA 1.995 64.174 62.300 -0.201 0.000 1.035 62 V CB -1.078 30.523 31.823 -0.371 0.000 0.658 62 V HN 0.427 nan 8.190 nan 0.000 0.452 63 L N 1.196 122.531 121.223 0.187 0.000 2.131 63 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 63 L C 2.832 179.853 176.870 0.252 0.000 1.092 63 L CA 1.569 56.616 54.840 0.345 0.000 0.759 63 L CB -1.165 41.111 42.059 0.363 0.000 0.903 63 L HN 0.533 nan 8.230 nan 0.000 0.435 64 G N 0.045 108.882 108.800 0.062 0.000 2.421 64 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 64 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 64 G C 1.544 176.476 174.900 0.054 0.000 1.171 64 G CA 0.359 45.383 45.100 -0.126 0.000 0.775 64 G HN 0.231 nan 8.290 nan 0.000 0.543 65 L N 0.747 121.932 121.223 -0.063 0.000 2.127 65 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 65 L C 2.513 179.544 176.870 0.268 0.000 1.089 65 L CA 2.027 56.900 54.840 0.055 0.000 0.757 65 L CB -0.549 41.492 42.059 -0.030 0.000 0.899 65 L HN 0.300 nan 8.230 nan 0.000 0.434 66 R N -0.633 120.067 120.500 0.333 0.000 2.299 66 R HA -0.060 4.280 4.340 -0.000 0.000 0.197 66 R C 1.372 177.816 176.300 0.241 0.000 0.971 66 R CA 0.672 56.951 56.100 0.299 0.000 1.030 66 R CB 0.135 30.639 30.300 0.340 0.000 0.932 66 R HN 0.367 nan 8.270 nan 0.000 0.477 67 D N -0.582 120.013 120.400 0.326 0.000 2.346 67 D HA -0.111 4.529 4.640 -0.000 0.000 0.206 67 D C -0.080 176.302 176.300 0.135 0.000 1.001 67 D CA 0.185 54.377 54.000 0.320 0.000 0.871 67 D CB -0.048 41.085 40.800 0.556 0.000 0.943 67 D HN 0.142 nan 8.370 nan 0.000 0.518 68 Y N 2.108 122.399 120.300 -0.016 0.000 2.890 68 Y HA -0.154 4.396 4.550 -0.000 0.000 0.341 68 Y C 1.197 176.803 175.900 -0.490 0.000 1.269 68 Y CA 0.707 58.403 58.100 -0.674 0.000 1.517 68 Y CB 0.631 38.875 38.460 -0.361 0.000 1.314 68 Y HN -0.329 nan 8.280 nan 0.000 0.622 69 K N 1.941 121.322 120.400 -1.698 0.000 2.868 69 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 69 K C -0.135 175.766 176.600 -1.166 0.000 1.543 69 K CA 1.118 56.745 56.287 -1.099 0.000 1.212 69 K CB 0.211 32.324 32.500 -0.644 0.000 1.840 69 K HN 0.772 nan 8.250 nan 0.000 0.571 70 T N -1.993 111.890 114.554 -1.119 0.000 2.778 70 T HA 0.667 5.017 4.350 -0.000 0.000 0.293 70 T C 0.432 174.976 174.700 -0.260 0.000 1.144 70 T CA -0.171 61.605 62.100 -0.541 0.000 1.010 70 T CB 2.183 70.880 68.868 -0.286 0.000 1.325 70 T HN 0.444 nan 8.240 nan 0.000 0.515 71 G N 0.675 109.470 108.800 -0.008 0.000 2.741 71 G HA2 0.036 3.996 3.960 -0.000 0.000 0.222 71 G HA3 0.036 3.996 3.960 -0.000 0.000 0.222 71 G C 0.004 175.054 174.900 0.250 0.000 1.364 71 G CA -0.198 44.968 45.100 0.110 0.000 0.866 71 G HN 1.745 nan 8.290 nan 0.000 0.555 72 S N -0.802 115.024 115.700 0.212 0.000 2.537 72 S HA 0.262 4.732 4.470 -0.000 0.000 0.286 72 S C 1.651 176.392 174.600 0.236 0.000 1.299 72 S CA 0.418 58.734 58.200 0.194 0.000 1.067 72 S CB 0.840 64.137 63.200 0.161 0.000 0.864 72 S HN 1.810 nan 8.310 nan 0.000 0.494 73 L N 6.014 127.281 121.223 0.074 0.000 2.083 73 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 73 L C 2.313 179.278 176.870 0.159 0.000 1.083 73 L CA 2.180 56.961 54.840 -0.099 0.000 0.752 73 L CB -1.304 40.624 42.059 -0.218 0.000 0.899 73 L HN 0.826 nan 8.230 nan 0.000 0.433 74 T N -0.371 114.340 114.554 0.261 0.000 2.701 74 T HA -0.147 4.203 4.350 -0.000 0.000 0.263 74 T C 1.479 176.331 174.700 0.254 0.000 1.040 74 T CA 1.556 63.873 62.100 0.362 0.000 1.147 74 T CB -0.298 68.772 68.868 0.338 0.000 0.865 74 T HN 0.410 nan 8.240 nan 0.000 0.426 75 D N -0.055 120.482 120.400 0.228 0.000 2.182 75 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 75 D C 0.929 177.356 176.300 0.212 0.000 0.986 75 D CA 0.446 54.566 54.000 0.200 0.000 0.847 75 D CB -0.182 40.734 40.800 0.193 0.000 0.942 75 D HN 0.495 nan 8.370 nan 0.000 0.467 79 Q N 1.222 120.914 119.800 -0.179 0.000 2.187 79 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 79 Q C 1.504 177.297 176.000 -0.346 0.000 0.957 79 Q CA 1.489 57.156 55.803 -0.228 0.000 0.857 79 Q CB 0.341 28.931 28.738 -0.248 0.000 0.929 79 Q HN 0.229 nan 8.270 nan 0.000 0.453 80 V N 1.464 121.027 119.914 -0.584 0.000 2.358 80 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 80 V C 2.414 178.405 176.094 -0.171 0.000 1.047 80 V CA 2.079 64.019 62.300 -0.600 0.000 1.035 80 V CB -0.611 30.660 31.823 -0.921 0.000 0.658 80 V HN 0.377 nan 8.190 nan 0.000 0.452 81 K N 0.190 120.545 120.400 -0.075 0.000 2.026 81 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 81 K C 2.210 178.806 176.600 -0.006 0.000 1.048 81 K CA 2.032 58.322 56.287 0.006 0.000 0.929 81 K CB -0.128 32.362 32.500 -0.017 0.000 0.713 81 K HN 0.388 nan 8.250 nan 0.000 0.439 82 E N 0.419 120.610 120.200 -0.016 0.000 2.049 82 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 82 E C 1.748 178.363 176.600 0.025 0.000 1.007 82 E CA 2.346 58.754 56.400 0.014 0.000 0.809 82 E CB -0.607 29.093 29.700 0.000 0.000 0.749 82 E HN 0.316 nan 8.360 nan 0.000 0.450 83 T N 0.659 115.223 114.554 0.015 0.000 2.684 83 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 83 T C 1.582 176.307 174.700 0.042 0.000 1.036 83 T CA 1.374 63.499 62.100 0.042 0.000 1.148 83 T CB -0.266 68.657 68.868 0.091 0.000 0.863 83 T HN 0.052 nan 8.240 nan 0.000 0.436 84 L N 0.901 122.153 121.223 0.048 0.000 2.141 84 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 84 L C 2.717 179.560 176.870 -0.045 0.000 1.094 84 L CA 1.189 56.038 54.840 0.014 0.000 0.763 84 L CB -1.286 40.787 42.059 0.024 0.000 0.908 84 L HN 0.236 nan 8.230 nan 0.000 0.437 85 A N -0.658 122.152 122.820 -0.017 0.000 1.968 85 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 85 A C 2.016 179.659 177.584 0.099 0.000 1.169 85 A CA 0.823 52.867 52.037 0.011 0.000 0.638 85 A CB -0.346 18.771 19.000 0.195 0.000 0.812 85 A HN 0.363 nan 8.150 nan 0.000 0.446 86 R N 0.487 121.037 120.500 0.083 0.000 2.541 86 R HA 0.052 4.392 4.340 -0.000 0.000 0.245 86 R C 1.302 177.633 176.300 0.051 0.000 1.154 86 R CA 0.761 56.913 56.100 0.087 0.000 1.179 86 R CB -0.391 29.949 30.300 0.067 0.000 1.189 86 R HN 0.756 nan 8.270 nan 0.000 0.526 87 T N -1.902 112.664 114.554 0.019 0.000 2.837 87 T HA 0.076 4.426 4.350 -0.000 0.000 0.248 87 T C 0.946 175.653 174.700 0.011 0.000 1.033 87 T CA 0.300 62.400 62.100 0.001 0.000 1.150 87 T CB 0.283 69.132 68.868 -0.032 0.000 0.865 87 T HN 0.118 nan 8.240 nan 0.000 0.425 88 R N 1.447 121.952 120.500 0.008 0.000 2.533 88 R HA 0.359 4.699 4.340 -0.000 0.000 0.288 88 R C -2.163 174.191 176.300 0.089 0.000 1.039 88 R CA -1.872 54.254 56.100 0.043 0.000 0.909 88 R CB 2.397 32.714 30.300 0.028 0.000 1.195 88 R HN 0.163 nan 8.270 nan 0.000 0.438 89 P HA -0.148 nan 4.420 nan 0.000 0.210 89 P C 0.841 178.217 177.300 0.127 0.000 1.192 89 P CA 1.399 64.606 63.100 0.180 0.000 0.913 89 P CB 0.087 31.847 31.700 0.100 0.000 0.774 90 T N 1.447 115.968 114.554 -0.055 0.000 2.481 90 T HA -0.201 4.149 4.350 -0.000 0.000 0.252 90 T C 1.282 175.842 174.700 -0.233 0.000 1.242 90 T CA 1.832 63.758 62.100 -0.291 0.000 1.170 90 T CB -1.530 66.774 68.868 -0.940 0.000 0.860 90 T HN 0.430 nan 8.240 nan 0.000 0.422 91 A N 0.983 123.631 122.820 -0.288 0.000 2.580 91 A HA 0.200 4.520 4.320 -0.000 0.000 0.244 91 A C 1.528 179.119 177.584 0.011 0.000 1.045 91 A CA 0.084 52.027 52.037 -0.156 0.000 0.761 91 A CB 0.071 18.999 19.000 -0.121 0.000 0.962 91 A HN 0.368 nan 8.150 nan 0.000 0.512 92 V N 2.991 122.923 119.914 0.031 0.000 3.052 92 V HA -0.101 4.019 4.120 -0.000 0.000 0.254 92 V C 1.855 178.044 176.094 0.158 0.000 1.100 92 V CA 2.008 64.413 62.300 0.175 0.000 1.112 92 V CB -0.806 31.065 31.823 0.081 0.000 0.738 92 V HN 0.961 nan 8.190 nan 0.000 0.469 93 N N 0.482 119.196 118.700 0.023 0.000 2.192 93 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 93 N C 1.545 177.102 175.510 0.078 0.000 1.013 93 N CA 1.743 54.820 53.050 0.045 0.000 0.863 93 N CB -0.504 37.955 38.487 -0.047 0.000 0.990 93 N HN 0.470 nan 8.380 nan 0.000 0.430 94 L N -0.046 121.104 121.223 -0.122 0.000 1.990 94 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 94 L C 1.486 178.113 176.870 -0.405 0.000 1.072 94 L CA 1.780 56.402 54.840 -0.364 0.000 0.755 94 L CB -0.732 40.893 42.059 -0.724 0.000 0.889 94 L HN 0.121 nan 8.230 nan 0.000 0.432 95 F N -2.522 117.445 119.950 0.028 0.000 2.234 95 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 95 F C 2.209 178.018 175.800 0.015 0.000 1.089 95 F CA 1.226 59.224 58.000 -0.003 0.000 1.343 95 F CB -1.092 37.906 39.000 -0.003 0.000 1.040 95 F HN 0.252 nan 8.300 nan 0.000 0.498 96 W N 1.650 122.977 121.300 0.046 0.000 2.335 96 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 96 W C 2.417 178.880 176.519 -0.093 0.000 1.213 96 W CA 2.379 59.712 57.345 -0.020 0.000 1.274 96 W CB -0.519 28.925 29.460 -0.026 0.000 1.148 96 W HN -0.027 nan 8.180 nan 0.000 0.498 97 A N 0.310 123.151 122.820 0.034 0.000 1.873 97 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 97 A C 2.115 179.470 177.584 -0.382 0.000 1.186 97 A CA 1.804 53.689 52.037 -0.253 0.000 0.616 97 A CB -1.165 17.813 19.000 -0.037 0.000 0.823 97 A HN 0.397 nan 8.150 nan 0.000 0.442 98 L N -0.366 120.679 121.223 -0.296 0.000 2.131 98 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 98 L C 2.289 178.888 176.870 -0.451 0.000 1.092 98 L CA 1.531 56.137 54.840 -0.391 0.000 0.759 98 L CB -0.619 41.285 42.059 -0.259 0.000 0.903 98 L HN 0.536 nan 8.230 nan 0.000 0.435 99 N N -0.955 117.546 118.700 -0.330 0.000 2.250 99 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 99 N C 0.956 176.227 175.510 -0.399 0.000 1.017 99 N CA 0.076 52.941 53.050 -0.309 0.000 0.866 99 N CB 0.229 38.603 38.487 -0.188 0.000 0.985 99 N HN 0.234 nan 8.380 nan 0.000 0.429 103 K N 1.280 121.523 120.400 -0.262 0.000 2.074 103 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 103 K C 1.855 178.426 176.600 -0.048 0.000 1.048 103 K CA 1.810 58.044 56.287 -0.087 0.000 0.926 103 K CB 0.035 32.477 32.500 -0.096 0.000 0.713 103 K HN 0.094 nan 8.250 nan 0.000 0.444 104 V N 1.057 120.916 119.914 -0.093 0.000 2.343 104 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 104 V C 2.061 178.169 176.094 0.023 0.000 1.051 104 V CA 1.907 64.179 62.300 -0.046 0.000 1.036 104 V CB -0.636 31.141 31.823 -0.076 0.000 0.654 104 V HN 0.376 nan 8.190 nan 0.000 0.451 105 F N 0.371 120.291 119.950 -0.051 0.000 2.134 105 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 105 F C 2.078 177.944 175.800 0.110 0.000 1.097 105 F CA 1.389 59.398 58.000 0.015 0.000 1.264 105 F CB -0.559 38.467 39.000 0.043 0.000 1.001 105 F HN 0.131 nan 8.300 nan 0.000 0.479 106 F N 0.813 120.561 119.950 -0.337 0.000 2.216 106 F HA -0.158 4.369 4.527 0.000 0.000 0.300 106 F C 2.128 177.737 175.800 -0.317 0.000 1.085 106 F CA 0.999 58.755 58.000 -0.407 0.000 1.326 106 F CB -0.275 38.639 39.000 -0.142 0.000 1.027 106 F HN 0.051 nan 8.300 nan 0.000 0.497 107 E N -0.221 119.972 120.200 -0.012 0.000 2.502 107 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 107 E C -0.054 176.499 176.600 -0.078 0.000 1.062 107 E CA 0.387 56.760 56.400 -0.044 0.000 0.867 107 E CB -0.086 29.599 29.700 -0.024 0.000 0.888 107 E HN 0.464 nan 8.360 nan 0.000 0.510 108 N N -0.891 117.732 118.700 -0.128 0.000 2.301 108 N HA 0.154 4.894 4.740 -0.000 0.000 0.247 108 N C 0.532 175.957 175.510 -0.141 0.000 1.347 108 N CA 0.205 53.197 53.050 -0.097 0.000 0.844 108 N CB 0.982 39.448 38.487 -0.034 0.000 1.332 108 N HN 0.017 nan 8.380 nan 0.000 0.494 109 A N 0.596 123.230 122.820 -0.310 0.000 1.948 109 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 109 A C 1.522 179.057 177.584 -0.082 0.000 1.177 109 A CA 1.681 53.521 52.037 -0.328 0.000 0.636 109 A CB -0.197 18.524 19.000 -0.465 0.000 0.815 109 A HN 0.196 nan 8.150 nan 0.000 0.449 110 D N -0.655 119.701 120.400 -0.073 0.000 2.323 110 D HA -0.011 4.629 4.640 -0.000 0.000 0.209 110 D C 0.615 176.912 176.300 -0.006 0.000 0.973 110 D CA 0.151 54.134 54.000 -0.029 0.000 0.874 110 D CB -0.163 40.617 40.800 -0.033 0.000 0.930 110 D HN 0.156 nan 8.370 nan 0.000 0.521 111 R N 1.384 121.881 120.500 -0.004 0.000 2.817 111 R HA -0.014 4.326 4.340 -0.000 0.000 0.264 111 R C 1.354 177.674 176.300 0.034 0.000 1.009 111 R CA 0.219 56.328 56.100 0.015 0.000 1.133 111 R CB 0.293 30.605 30.300 0.019 0.000 1.013 111 R HN 0.077 nan 8.270 nan 0.000 0.453 112 E N 0.936 121.159 120.200 0.038 0.000 2.385 112 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 112 E C -0.166 176.475 176.600 0.068 0.000 1.013 112 E CA 0.635 57.063 56.400 0.047 0.000 0.866 112 E CB 0.139 29.861 29.700 0.037 0.000 0.832 112 E HN 0.470 nan 8.360 nan 0.000 0.500 113 N N 0.606 119.355 118.700 0.080 0.000 2.644 113 N HA 0.062 4.802 4.740 -0.000 0.000 0.313 113 N C 0.685 176.280 175.510 0.141 0.000 1.863 113 N CA -0.091 53.028 53.050 0.115 0.000 0.918 113 N CB 0.799 39.349 38.487 0.105 0.000 1.320 113 N HN -0.108 nan 8.380 nan 0.000 0.490 114 L N 0.250 121.557 121.223 0.140 0.000 2.021 114 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 114 L C 1.706 178.670 176.870 0.156 0.000 1.074 114 L CA 1.784 56.711 54.840 0.144 0.000 0.760 114 L CB -0.640 41.517 42.059 0.164 0.000 0.889 114 L HN 0.389 nan 8.230 nan 0.000 0.433 115 F N 0.482 120.480 119.950 0.079 0.000 2.065 115 F HA -0.313 4.214 4.527 -0.000 0.000 0.298 115 F C 2.310 178.175 175.800 0.107 0.000 1.112 115 F CA 2.190 60.247 58.000 0.095 0.000 1.212 115 F CB -0.181 38.884 39.000 0.108 0.000 0.975 115 F HN 0.190 nan 8.300 nan 0.000 0.476 116 E N 0.632 121.024 120.200 0.320 0.000 2.058 116 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 116 E C 2.259 178.892 176.600 0.055 0.000 0.997 116 E CA 1.946 58.472 56.400 0.211 0.000 0.801 116 E CB -0.424 29.402 29.700 0.211 0.000 0.746 116 E HN 0.504 nan 8.360 nan 0.000 0.450 117 I N 0.453 121.051 120.570 0.047 0.000 2.127 117 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 117 I C 2.227 178.311 176.117 -0.055 0.000 1.075 117 I CA 1.160 62.463 61.300 0.006 0.000 1.334 117 I CB -0.352 37.663 38.000 0.025 0.000 1.040 117 I HN 0.119 nan 8.210 nan 0.000 0.405 118 L N 0.229 121.405 121.223 -0.079 0.000 2.046 118 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 118 L C 2.671 179.387 176.870 -0.258 0.000 1.077 118 L CA 1.406 56.164 54.840 -0.136 0.000 0.747 118 L CB -0.674 41.312 42.059 -0.122 0.000 0.896 118 L HN 0.343 nan 8.230 nan 0.000 0.432 119 E N 0.485 120.502 120.200 -0.305 0.000 2.085 119 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 119 E C 1.828 178.292 176.600 -0.226 0.000 0.994 119 E CA 1.325 57.545 56.400 -0.301 0.000 0.801 119 E CB 0.082 29.696 29.700 -0.144 0.000 0.743 119 E HN 0.482 nan 8.360 nan 0.000 0.453 120 N N 0.752 119.371 118.700 -0.134 0.000 2.166 120 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 120 N C 1.680 177.066 175.510 -0.206 0.000 1.019 120 N CA 0.759 53.738 53.050 -0.118 0.000 0.856 120 N CB -0.223 38.235 38.487 -0.047 0.000 0.993 120 N HN 0.220 nan 8.380 nan 0.000 0.426 121 E N 1.087 121.150 120.200 -0.229 0.000 2.047 121 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 121 E C 1.859 178.227 176.600 -0.387 0.000 0.987 121 E CA 0.770 57.012 56.400 -0.263 0.000 0.799 121 E CB -0.219 29.338 29.700 -0.239 0.000 0.752 121 E HN 0.286 nan 8.360 nan 0.000 0.449 122 A N 0.888 123.376 122.820 -0.553 0.000 1.902 122 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 122 A C 2.217 179.313 177.584 -0.813 0.000 1.181 122 A CA 1.111 52.615 52.037 -0.889 0.000 0.623 122 A CB -0.557 17.504 19.000 -1.566 0.000 0.818 122 A HN 0.214 nan 8.150 nan 0.000 0.443 123 L N -0.253 120.597 121.223 -0.621 0.000 2.141 123 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 123 L C 1.475 177.856 176.870 -0.816 0.000 1.094 123 L CA 1.511 56.021 54.840 -0.549 0.000 0.763 123 L CB -0.603 41.234 42.059 -0.370 0.000 0.908 123 L HN 0.427 nan 8.230 nan 0.000 0.437 127 Y N 1.684 122.017 120.300 0.055 0.000 2.263 127 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 127 Y C 2.181 178.099 175.900 0.032 0.000 1.130 127 Y CA 1.095 59.223 58.100 0.046 0.000 1.179 127 Y CB -0.634 37.849 38.460 0.039 0.000 0.998 127 Y HN 0.511 nan 8.280 nan 0.000 0.532 128 E N -0.088 120.221 120.200 0.182 0.000 2.204 128 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 128 E C 1.511 178.164 176.600 0.089 0.000 0.989 128 E CA 1.186 57.654 56.400 0.114 0.000 0.824 128 E CB -0.137 29.622 29.700 0.097 0.000 0.756 128 E HN 0.437 nan 8.360 nan 0.000 0.477 129 D N 1.017 121.477 120.400 0.100 0.000 2.097 129 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 129 D C 1.859 178.203 176.300 0.072 0.000 0.989 129 D CA 1.032 55.078 54.000 0.076 0.000 0.827 129 D CB 0.008 40.863 40.800 0.092 0.000 0.966 129 D HN 0.073 nan 8.370 nan 0.000 0.456 130 I N 0.466 121.092 120.570 0.093 0.000 2.226 130 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 130 I C 2.170 178.279 176.117 -0.014 0.000 1.100 130 I CA 0.899 62.236 61.300 0.060 0.000 1.374 130 I CB -0.304 37.738 38.000 0.069 0.000 1.057 130 I HN 0.083 nan 8.210 nan 0.000 0.413 131 E N 0.586 120.787 120.200 0.001 0.000 2.072 131 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 131 E C 2.416 178.995 176.600 -0.036 0.000 0.985 131 E CA 0.983 57.363 56.400 -0.033 0.000 0.801 131 E CB -0.419 29.281 29.700 -0.000 0.000 0.750 131 E HN 0.310 nan 8.360 nan 0.000 0.452 132 V N 1.975 121.885 119.914 -0.007 0.000 2.626 132 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 132 V C 1.785 177.878 176.094 -0.003 0.000 1.067 132 V CA 1.548 63.841 62.300 -0.011 0.000 1.081 132 V CB -0.654 31.160 31.823 -0.015 0.000 0.686 132 V HN 0.273 nan 8.190 nan 0.000 0.468 133 N N -0.039 118.669 118.700 0.014 0.000 2.148 133 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 133 N C 1.858 177.402 175.510 0.057 0.000 1.031 133 N CA 0.893 53.999 53.050 0.093 0.000 0.848 133 N CB -0.120 38.476 38.487 0.182 0.000 1.005 133 N HN 0.408 nan 8.380 nan 0.000 0.427 134 K N 0.872 121.110 120.400 -0.271 0.000 2.152 134 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 134 K C 2.005 178.505 176.600 -0.166 0.000 1.048 134 K CA 1.098 57.037 56.287 -0.580 0.000 0.933 134 K CB -0.055 32.083 32.500 -0.604 0.000 0.721 134 K HN 0.176 nan 8.250 nan 0.000 0.447 135 A N 1.675 124.442 122.820 -0.088 0.000 1.835 135 A HA -0.094 4.226 4.320 -0.000 0.000 0.213 135 A C 2.086 179.670 177.584 0.001 0.000 1.210 135 A CA 0.826 52.840 52.037 -0.038 0.000 0.605 135 A CB -0.614 18.366 19.000 -0.034 0.000 0.860 135 A HN 0.280 nan 8.150 nan 0.000 0.447 136 I N -0.070 120.507 120.570 0.012 0.000 2.399 136 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 136 I C 1.934 178.079 176.117 0.046 0.000 1.146 136 I CA 1.467 62.778 61.300 0.018 0.000 1.412 136 I CB -0.123 37.886 38.000 0.016 0.000 1.076 136 I HN 0.346 nan 8.210 nan 0.000 0.432 137 G N -0.302 108.567 108.800 0.116 0.000 2.985 137 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.209 137 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.209 137 G C 1.467 176.441 174.900 0.123 0.000 1.165 137 G CA -0.041 45.158 45.100 0.166 0.000 0.776 137 G HN 0.347 nan 8.290 nan 0.000 0.541 138 K N -0.027 120.416 120.400 0.072 0.000 2.391 138 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 138 K C 0.849 177.451 176.600 0.003 0.000 1.087 138 K CA -0.215 56.096 56.287 0.039 0.000 1.012 138 K CB 0.455 32.968 32.500 0.023 0.000 0.925 138 K HN -0.017 nan 8.250 nan 0.000 0.547 139 N N 0.497 119.193 118.700 -0.007 0.000 2.322 139 N HA 0.054 4.794 4.740 -0.000 0.000 0.216 139 N C 0.698 176.174 175.510 -0.058 0.000 1.144 139 N CA 0.300 53.332 53.050 -0.030 0.000 0.830 139 N CB 1.287 39.758 38.487 -0.028 0.000 1.034 139 N HN 0.299 nan 8.380 nan 0.000 0.484 140 G N -0.583 108.187 108.800 -0.051 0.000 2.633 140 G HA2 0.113 4.073 3.960 -0.000 0.000 0.198 140 G HA3 0.113 4.073 3.960 -0.000 0.000 0.198 140 G C 0.916 175.773 174.900 -0.071 0.000 1.198 140 G CA 0.239 45.283 45.100 -0.093 0.000 0.685 140 G HN 0.234 nan 8.290 nan 0.000 0.868 141 A N 0.582 123.386 122.820 -0.026 0.000 2.142 141 A HA 0.241 4.561 4.320 -0.000 0.000 0.208 141 A C 1.759 179.332 177.584 -0.019 0.000 1.344 141 A CA 1.002 53.032 52.037 -0.012 0.000 1.045 141 A CB -0.412 18.595 19.000 0.012 0.000 0.784 141 A HN 0.498 nan 8.150 nan 0.000 0.509 142 Q N -1.503 118.273 119.800 -0.041 0.000 2.511 142 Q HA 0.167 4.507 4.340 -0.000 0.000 0.236 142 Q C 0.633 176.609 176.000 -0.040 0.000 0.893 142 Q CA 0.154 55.934 55.803 -0.038 0.000 0.947 142 Q CB -0.016 28.694 28.738 -0.047 0.000 1.110 142 Q HN 0.521 nan 8.270 nan 0.000 0.591 143 L N 0.958 122.134 121.223 -0.078 0.000 2.650 143 L HA 0.119 4.459 4.340 -0.000 0.000 0.235 143 L C 0.235 177.132 176.870 0.044 0.000 1.149 143 L CA 0.979 55.785 54.840 -0.055 0.000 0.887 143 L CB -0.145 41.758 42.059 -0.260 0.000 1.021 143 L HN 0.138 nan 8.230 nan 0.000 0.441 144 I N 0.117 120.700 120.570 0.022 0.000 2.355 144 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 144 I C 0.024 176.149 176.117 0.013 0.000 0.999 144 I CA -0.654 60.667 61.300 0.035 0.000 1.163 144 I CB 1.055 39.069 38.000 0.023 0.000 1.316 144 I HN 0.032 nan 8.210 nan 0.000 0.454 145 K N 4.716 125.123 120.400 0.011 0.000 2.276 145 K HA 0.125 4.445 4.320 -0.000 0.000 0.283 145 K C -0.099 176.495 176.600 -0.011 0.000 1.044 145 K CA -0.714 55.572 56.287 -0.001 0.000 0.944 145 K CB 0.836 33.335 32.500 -0.002 0.000 1.012 145 K HN 0.479 nan 8.250 nan 0.000 0.472 146 D N 2.101 122.495 120.400 -0.011 0.000 2.554 146 D HA -0.097 4.543 4.640 -0.000 0.000 0.251 146 D C 0.793 177.081 176.300 -0.021 0.000 1.213 146 D CA 1.667 55.659 54.000 -0.014 0.000 0.900 146 D CB 0.221 41.016 40.800 -0.010 0.000 1.135 146 D HN 0.851 nan 8.370 nan 0.000 0.522 147 G N 2.576 111.360 108.800 -0.027 0.000 2.163 147 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.213 147 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.213 147 G C 0.369 175.233 174.900 -0.059 0.000 0.991 147 G CA 0.398 45.475 45.100 -0.037 0.000 0.653 147 G HN 0.847 nan 8.290 nan 0.000 0.518 148 S N -0.693 114.968 115.700 -0.064 0.000 2.713 148 S HA 0.825 5.295 4.470 -0.000 0.000 0.277 148 S C -0.082 174.430 174.600 -0.146 0.000 1.168 148 S CA 0.172 58.316 58.200 -0.094 0.000 0.994 148 S CB 2.121 65.280 63.200 -0.068 0.000 1.054 148 S HN 0.571 nan 8.310 nan 0.000 0.555 149 T N 1.038 115.465 114.554 -0.210 0.000 2.812 149 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 149 T C -0.622 173.914 174.700 -0.274 0.000 0.990 149 T CA -0.409 61.483 62.100 -0.347 0.000 0.960 149 T CB 0.451 68.939 68.868 -0.634 0.000 0.948 149 T HN 0.550 nan 8.240 nan 0.000 0.438 150 I N 3.032 123.474 120.570 -0.213 0.000 2.569 150 I HA 0.464 4.634 4.170 -0.000 0.000 0.296 150 I C -0.911 175.177 176.117 -0.048 0.000 1.028 150 I CA -1.204 60.035 61.300 -0.102 0.000 1.082 150 I CB 2.147 40.128 38.000 -0.033 0.000 1.264 150 I HN 0.364 nan 8.210 nan 0.000 0.429 151 L N 5.791 127.027 121.223 0.020 0.000 2.289 151 L HA 0.534 4.874 4.340 -0.000 0.000 0.285 151 L C -0.198 176.743 176.870 0.119 0.000 1.049 151 L CA 0.520 55.430 54.840 0.116 0.000 0.804 151 L CB 1.349 43.495 42.059 0.145 0.000 1.195 151 L HN 0.616 nan 8.230 nan 0.000 0.428 152 T N 2.493 117.137 114.554 0.150 0.000 2.940 152 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 152 T C -1.301 173.534 174.700 0.224 0.000 1.045 152 T CA -0.509 61.678 62.100 0.144 0.000 1.018 152 T CB 1.356 70.286 68.868 0.103 0.000 1.151 152 T HN 0.635 nan 8.240 nan 0.000 0.529 153 H N -1.321 117.797 119.070 0.081 0.000 2.865 153 H HA 0.529 5.085 4.556 -0.000 0.000 0.362 153 H C 0.177 175.552 175.328 0.078 0.000 1.114 153 H CA -0.049 56.053 56.048 0.089 0.000 1.208 153 H CB 1.040 30.869 29.762 0.113 0.000 1.727 153 H HN 1.050 nan 8.280 nan 0.000 0.534 154 C N 3.772 122.875 119.300 -0.327 0.000 0.168 154 C HA -0.266 4.194 4.460 -0.000 0.000 0.017 154 C C -0.101 174.869 174.990 -0.033 0.000 0.171 154 C CA 1.140 60.057 59.018 -0.167 0.000 0.499 154 C CB -1.546 26.157 27.740 -0.061 0.000 3.212 154 C HN 1.099 nan 8.230 nan 0.000 1.118 155 N N 0.324 119.033 118.700 0.015 0.000 2.675 155 N HA 0.602 5.342 4.740 -0.000 0.000 0.254 155 N C -0.515 175.024 175.510 0.049 0.000 1.224 155 N CA 0.533 53.605 53.050 0.038 0.000 0.777 155 N CB 1.031 39.547 38.487 0.047 0.000 1.256 155 N HN 1.138 nan 8.380 nan 0.000 0.531 156 A N 1.699 124.546 122.820 0.045 0.000 3.163 156 A HA 0.590 4.910 4.320 -0.000 0.000 0.283 156 A C 0.815 178.418 177.584 0.031 0.000 1.412 156 A CA -0.096 51.966 52.037 0.041 0.000 1.053 156 A CB -0.553 18.468 19.000 0.035 0.000 1.082 156 A HN 0.586 nan 8.150 nan 0.000 0.639 157 G N -1.297 107.527 108.800 0.040 0.000 2.990 157 G HA2 0.479 4.439 3.960 -0.000 0.000 0.208 157 G HA3 0.479 4.439 3.960 -0.000 0.000 0.208 157 G C 1.163 176.095 174.900 0.053 0.000 1.334 157 G CA 0.183 45.300 45.100 0.028 0.000 1.024 157 G HN 0.582 nan 8.290 nan 0.000 0.574 158 A N -0.929 121.925 122.820 0.056 0.000 2.024 158 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 158 A C 2.265 179.923 177.584 0.124 0.000 1.164 158 A CA 1.228 53.324 52.037 0.098 0.000 0.643 158 A CB -0.489 18.571 19.000 0.100 0.000 0.806 158 A HN 0.389 nan 8.150 nan 0.000 0.451 159 L N -1.537 119.761 121.223 0.125 0.000 2.478 159 L HA 0.026 4.366 4.340 -0.000 0.000 0.223 159 L C 2.342 179.266 176.870 0.090 0.000 1.140 159 L CA 0.630 55.541 54.840 0.117 0.000 0.842 159 L CB -0.137 41.990 42.059 0.112 0.000 0.953 159 L HN 0.403 nan 8.230 nan 0.000 0.452 160 A N -0.710 122.160 122.820 0.082 0.000 2.387 160 A HA 0.254 4.574 4.320 -0.000 0.000 0.234 160 A C 0.858 178.482 177.584 0.067 0.000 1.253 160 A CA 0.507 52.585 52.037 0.069 0.000 0.894 160 A CB -0.261 18.776 19.000 0.061 0.000 0.963 160 A HN 0.369 nan 8.150 nan 0.000 0.508 161 T N -5.872 108.733 114.554 0.084 0.000 2.654 161 T HA 0.404 4.754 4.350 -0.000 0.000 0.289 161 T C 0.763 175.533 174.700 0.116 0.000 1.062 161 T CA 0.242 62.396 62.100 0.089 0.000 1.041 161 T CB 0.781 69.703 68.868 0.091 0.000 1.417 161 T HN -0.038 nan 8.240 nan 0.000 0.510 162 V N 0.437 120.427 119.914 0.127 0.000 2.453 162 V HA 0.195 4.315 4.120 -0.000 0.000 0.247 162 V C 0.610 176.800 176.094 0.160 0.000 1.048 162 V CA 2.050 64.442 62.300 0.154 0.000 1.049 162 V CB -0.868 31.056 31.823 0.169 0.000 0.672 162 V HN 1.049 nan 8.190 nan 0.000 0.457 163 D N -5.471 115.025 120.400 0.161 0.000 2.728 163 D HA 0.283 4.923 4.640 -0.000 0.000 0.249 163 D C -0.291 176.161 176.300 0.253 0.000 1.225 163 D CA -0.359 53.750 54.000 0.183 0.000 0.748 163 D CB 0.643 41.545 40.800 0.170 0.000 1.326 163 D HN -0.060 nan 8.370 nan 0.000 0.426 164 Y N 1.434 121.767 120.300 0.056 0.000 2.738 164 Y HA -0.248 4.302 4.550 -0.000 0.000 0.479 164 Y C 0.685 176.609 175.900 0.039 0.000 1.177 164 Y CA 3.636 61.760 58.100 0.039 0.000 2.776 164 Y CB -1.472 37.007 38.460 0.030 0.000 1.037 164 Y HN 1.551 nan 8.280 nan 0.000 0.572 165 G N -1.722 107.180 108.800 0.170 0.000 2.541 165 G HA2 0.295 4.255 3.960 -0.000 0.000 0.686 165 G HA3 0.295 4.255 3.960 -0.000 0.000 0.686 165 G C 0.304 175.256 174.900 0.087 0.000 1.286 165 G CA 0.300 45.441 45.100 0.069 0.000 0.894 165 G HN 1.149 nan 8.290 nan 0.000 0.575 166 T N -1.703 112.878 114.554 0.045 0.000 3.538 166 T HA 0.569 4.919 4.350 -0.000 0.000 0.204 166 T C 2.677 177.386 174.700 0.014 0.000 0.870 166 T CA 2.236 64.359 62.100 0.037 0.000 1.727 166 T CB -0.785 68.092 68.868 0.016 0.000 1.685 166 T HN 2.115 nan 8.240 nan 0.000 0.454 167 A N 1.379 124.201 122.820 0.004 0.000 1.892 167 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 167 A C 2.497 180.072 177.584 -0.016 0.000 1.188 167 A CA 1.690 53.725 52.037 -0.003 0.000 0.631 167 A CB -1.369 17.632 19.000 0.002 0.000 0.822 167 A HN 0.610 nan 8.150 nan 0.000 0.447 168 L N -0.759 120.447 121.223 -0.027 0.000 2.465 168 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 168 L C 2.580 179.356 176.870 -0.157 0.000 1.145 168 L CA 0.673 55.474 54.840 -0.065 0.000 0.834 168 L CB -0.763 41.265 42.059 -0.050 0.000 0.944 168 L HN 0.532 nan 8.230 nan 0.000 0.451 169 G N -0.114 108.598 108.800 -0.146 0.000 2.403 169 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 169 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 169 G C 1.586 176.403 174.900 -0.139 0.000 1.154 169 G CA 0.565 45.498 45.100 -0.279 0.000 0.784 169 G HN 0.155 nan 8.290 nan 0.000 0.538 170 V N 1.345 121.236 119.914 -0.038 0.000 2.223 170 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 170 V C 2.712 178.787 176.094 -0.032 0.000 1.045 170 V CA 1.579 63.875 62.300 -0.007 0.000 1.000 170 V CB -0.540 31.280 31.823 -0.005 0.000 0.635 170 V HN 0.259 nan 8.190 nan 0.000 0.445 171 I N -0.020 120.521 120.570 -0.048 0.000 2.300 171 I HA -0.262 3.908 4.170 -0.000 0.000 0.252 171 I C 2.547 178.622 176.117 -0.070 0.000 1.119 171 I CA 1.621 62.892 61.300 -0.047 0.000 1.384 171 I CB -0.714 37.261 38.000 -0.043 0.000 1.062 171 I HN 0.232 nan 8.210 nan 0.000 0.426 172 R N -0.202 120.213 120.500 -0.142 0.000 2.092 172 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 172 R C 2.329 178.607 176.300 -0.038 0.000 1.119 172 R CA 1.274 57.270 56.100 -0.173 0.000 0.970 172 R CB -0.481 29.524 30.300 -0.492 0.000 0.864 172 R HN 0.390 nan 8.270 nan 0.000 0.440 173 A N 1.139 123.975 122.820 0.025 0.000 1.897 173 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 173 A C 2.349 179.958 177.584 0.042 0.000 1.181 173 A CA 1.398 53.493 52.037 0.096 0.000 0.620 173 A CB -0.614 18.457 19.000 0.120 0.000 0.821 173 A HN 0.358 nan 8.150 nan 0.000 0.443 174 A N -0.361 122.469 122.820 0.015 0.000 1.883 174 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 174 A C 2.227 179.813 177.584 0.004 0.000 1.186 174 A CA 1.982 54.022 52.037 0.005 0.000 0.624 174 A CB -0.975 18.023 19.000 -0.004 0.000 0.822 174 A HN 0.411 nan 8.150 nan 0.000 0.444 175 V N -0.078 119.835 119.914 -0.002 0.000 2.358 175 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 175 V C 2.343 178.442 176.094 0.008 0.000 1.047 175 V CA 2.227 64.526 62.300 -0.002 0.000 1.035 175 V CB -0.936 30.879 31.823 -0.012 0.000 0.658 175 V HN 0.638 nan 8.190 nan 0.000 0.452 176 E N 0.097 120.309 120.200 0.020 0.000 2.153 176 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 176 E C 2.379 178.994 176.600 0.025 0.000 0.988 176 E CA 1.429 57.848 56.400 0.032 0.000 0.811 176 E CB -0.206 29.532 29.700 0.064 0.000 0.746 176 E HN 0.573 nan 8.360 nan 0.000 0.466 177 S N -1.301 114.412 115.700 0.022 0.000 2.338 177 S HA -0.043 4.427 4.470 -0.000 0.000 0.218 177 S C 1.605 176.210 174.600 0.009 0.000 1.032 177 S CA 1.772 59.981 58.200 0.015 0.000 0.999 177 S CB 0.100 63.308 63.200 0.013 0.000 0.905 177 S HN 0.397 nan 8.310 nan 0.000 0.439 178 G N 0.125 108.928 108.800 0.006 0.000 3.617 178 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 178 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 178 G C -0.554 174.346 174.900 -0.000 0.000 0.967 178 G CA -0.395 44.707 45.100 0.003 0.000 0.878 178 G HN 0.451 nan 8.290 nan 0.000 0.439 179 K N 2.638 123.037 120.400 -0.001 0.000 2.320 179 K HA 0.133 4.453 4.320 -0.000 0.000 0.269 179 K C 0.265 176.860 176.600 -0.008 0.000 1.182 179 K CA 0.219 56.503 56.287 -0.005 0.000 1.190 179 K CB 0.176 32.672 32.500 -0.006 0.000 0.850 179 K HN 0.334 nan 8.250 nan 0.000 0.467 180 R N 3.748 124.243 120.500 -0.008 0.000 2.484 180 R HA 0.181 4.521 4.340 -0.000 0.000 0.293 180 R C 0.533 176.823 176.300 -0.017 0.000 1.023 180 R CA 0.252 56.347 56.100 -0.009 0.000 1.037 180 R CB -0.187 30.110 30.300 -0.006 0.000 0.951 180 R HN 0.613 nan 8.270 nan 0.000 0.418 181 I N -1.325 119.234 120.570 -0.017 0.000 3.093 181 I HA 0.580 4.750 4.170 -0.000 0.000 0.308 181 I C -0.921 175.182 176.117 -0.024 0.000 1.303 181 I CA -1.677 59.602 61.300 -0.034 0.000 0.975 181 I CB 2.457 40.434 38.000 -0.039 0.000 1.286 181 I HN 0.584 nan 8.210 nan 0.000 0.459 182 R N 1.996 122.462 120.500 -0.057 0.000 2.795 182 R HA 0.897 5.237 4.340 -0.000 0.000 0.275 182 R C -2.013 174.243 176.300 -0.075 0.000 0.981 182 R CA -0.867 55.222 56.100 -0.018 0.000 0.917 182 R CB 2.286 32.578 30.300 -0.012 0.000 1.202 182 R HN 0.491 nan 8.270 nan 0.000 0.469 183 V N 1.971 121.919 119.914 0.058 0.000 2.715 183 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 183 V C -1.015 175.291 176.094 0.354 0.000 1.054 183 V CA -0.772 61.573 62.300 0.076 0.000 0.928 183 V CB 1.783 33.661 31.823 0.091 0.000 1.007 183 V HN 0.569 nan 8.190 nan 0.000 0.437 184 F N 2.501 122.495 119.950 0.073 0.000 2.403 184 F HA 0.755 5.282 4.527 -0.000 0.000 0.355 184 F C 0.432 176.287 175.800 0.092 0.000 1.119 184 F CA -1.510 56.547 58.000 0.095 0.000 1.007 184 F CB 1.436 40.469 39.000 0.054 0.000 1.194 184 F HN 0.553 nan 8.300 nan 0.000 0.443 185 A N 3.087 126.068 122.820 0.268 0.000 2.271 185 A HA 0.548 4.868 4.320 -0.000 0.000 0.317 185 A C -0.519 177.146 177.584 0.135 0.000 1.245 185 A CA -0.745 51.395 52.037 0.173 0.000 0.857 185 A CB 0.315 19.389 19.000 0.124 0.000 1.175 185 A HN 0.535 nan 8.150 nan 0.000 0.512 186 D N 2.165 122.658 120.400 0.156 0.000 2.450 186 D HA 0.102 4.742 4.640 -0.000 0.000 0.247 186 D C 1.570 177.902 176.300 0.053 0.000 1.162 186 D CA 0.466 54.556 54.000 0.149 0.000 0.879 186 D CB 0.895 41.889 40.800 0.323 0.000 1.163 186 D HN 0.738 nan 8.370 nan 0.000 0.472 187 E N 0.694 120.918 120.200 0.040 0.000 2.219 187 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 187 E C -0.198 176.382 176.600 -0.034 0.000 0.998 187 E CA 0.614 57.015 56.400 0.002 0.000 0.818 187 E CB -0.416 29.287 29.700 0.006 0.000 0.741 187 E HN 0.373 nan 8.360 nan 0.000 0.477 188 T N 1.530 116.061 114.554 -0.038 0.000 2.553 188 T HA -0.176 4.174 4.350 -0.000 0.000 0.502 188 T C -0.257 174.419 174.700 -0.040 0.000 0.809 188 T CA 0.488 62.521 62.100 -0.112 0.000 2.657 188 T CB -0.777 67.904 68.868 -0.311 0.000 1.692 188 T HN 0.302 nan 8.240 nan 0.000 0.515 189 R N 3.291 123.799 120.500 0.013 0.000 2.543 189 R HA 0.332 4.672 4.340 -0.000 0.000 0.268 189 R C -1.054 175.263 176.300 0.028 0.000 1.067 189 R CA -1.832 54.282 56.100 0.024 0.000 1.142 189 R CB 0.513 30.832 30.300 0.032 0.000 1.110 189 R HN 0.315 nan 8.270 nan 0.000 0.549 190 P HA -0.083 nan 4.420 nan 0.000 0.230 190 P C 0.870 178.225 177.300 0.091 0.000 1.168 190 P CA 0.880 64.012 63.100 0.053 0.000 0.793 190 P CB 0.128 31.858 31.700 0.050 0.000 0.851 191 Y N 1.298 121.561 120.300 -0.062 0.000 2.373 191 Y HA 0.070 4.620 4.550 0.000 0.000 0.293 191 Y C 1.446 177.302 175.900 -0.073 0.000 1.129 191 Y CA 0.507 58.565 58.100 -0.070 0.000 1.226 191 Y CB -0.561 37.846 38.460 -0.087 0.000 1.000 191 Y HN -0.259 nan 8.280 nan 0.000 0.549 192 L N 0.191 121.403 121.223 -0.019 0.000 3.730 192 L HA -0.410 3.930 4.340 -0.000 0.000 0.410 192 L C 1.080 177.874 176.870 -0.126 0.000 1.234 192 L CA 0.476 55.260 54.840 -0.094 0.000 0.911 192 L CB -1.516 40.464 42.059 -0.131 0.000 1.942 192 L HN 0.236 nan 8.230 nan 0.000 0.860 193 Q N -0.195 119.575 119.800 -0.051 0.000 2.181 193 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 193 Q C 2.125 178.098 176.000 -0.045 0.000 0.980 193 Q CA 1.954 57.739 55.803 -0.030 0.000 0.862 193 Q CB -0.117 28.660 28.738 0.063 0.000 0.905 193 Q HN 0.733 nan 8.270 nan 0.000 0.429 194 G N 0.299 109.066 108.800 -0.055 0.000 2.414 194 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.215 194 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.215 194 G C 1.437 176.330 174.900 -0.011 0.000 1.188 194 G CA 0.755 45.839 45.100 -0.027 0.000 0.783 194 G HN 0.446 nan 8.290 nan 0.000 0.537 195 A N 0.292 123.092 122.820 -0.034 0.000 1.970 195 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 195 A C 2.441 179.980 177.584 -0.075 0.000 1.170 195 A CA 1.253 53.269 52.037 -0.035 0.000 0.645 195 A CB -0.170 18.806 19.000 -0.039 0.000 0.816 195 A HN 0.349 nan 8.150 nan 0.000 0.447 196 R N -1.001 119.418 120.500 -0.135 0.000 2.140 196 R HA 0.255 4.595 4.340 -0.000 0.000 0.213 196 R C 1.572 177.766 176.300 -0.178 0.000 1.059 196 R CA 0.873 56.836 56.100 -0.229 0.000 1.000 196 R CB -0.128 29.976 30.300 -0.327 0.000 0.910 196 R HN 0.452 nan 8.270 nan 0.000 0.455 197 L N -1.227 119.946 121.223 -0.083 0.000 2.546 197 L HA 0.147 4.487 4.340 -0.000 0.000 0.182 197 L C 2.113 179.068 176.870 0.142 0.000 1.167 197 L CA 0.435 55.280 54.840 0.009 0.000 0.845 197 L CB -0.829 41.221 42.059 -0.015 0.000 1.134 197 L HN -0.031 nan 8.230 nan 0.000 0.500 198 T N 1.003 115.606 114.554 0.081 0.000 2.597 198 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 198 T C 1.950 176.708 174.700 0.096 0.000 1.053 198 T CA 2.065 64.215 62.100 0.083 0.000 1.165 198 T CB -0.403 68.497 68.868 0.053 0.000 0.863 198 T HN 0.426 nan 8.240 nan 0.000 0.427 199 A N 0.223 123.096 122.820 0.089 0.000 1.908 199 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 199 A C 2.057 179.702 177.584 0.101 0.000 1.181 199 A CA 1.936 54.022 52.037 0.082 0.000 0.627 199 A CB -1.264 17.774 19.000 0.064 0.000 0.818 199 A HN 0.740 nan 8.150 nan 0.000 0.445 200 W N 1.496 122.761 121.300 -0.059 0.000 2.333 200 W HA -0.263 4.397 4.660 -0.000 0.000 0.316 200 W C 2.289 178.786 176.519 -0.037 0.000 1.215 200 W CA 2.306 59.613 57.345 -0.063 0.000 1.278 200 W CB -0.212 29.186 29.460 -0.103 0.000 1.154 200 W HN 0.592 nan 8.180 nan 0.000 0.486 201 E N -0.096 120.169 120.200 0.108 0.000 2.274 201 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 201 E C 0.934 177.422 176.600 -0.187 0.000 0.996 201 E CA 0.446 56.742 56.400 -0.174 0.000 0.840 201 E CB -0.469 29.310 29.700 0.130 0.000 0.772 201 E HN 0.133 nan 8.360 nan 0.000 0.491 205 D N 0.948 121.250 120.400 -0.164 0.000 2.355 205 D HA 0.043 4.683 4.640 -0.000 0.000 0.218 205 D C 0.978 177.235 176.300 -0.072 0.000 1.004 205 D CA 1.488 55.427 54.000 -0.103 0.000 0.880 205 D CB 0.727 41.469 40.800 -0.096 0.000 0.911 205 D HN 0.528 nan 8.370 nan 0.000 0.528 206 G N 1.336 110.090 108.800 -0.076 0.000 2.142 206 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 206 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 206 G C 0.233 175.115 174.900 -0.030 0.000 1.015 206 G CA -0.304 44.768 45.100 -0.047 0.000 0.716 206 G HN 0.309 nan 8.290 nan 0.000 0.508 207 I N 0.188 120.738 120.570 -0.034 0.000 2.499 207 I HA 0.390 4.560 4.170 -0.000 0.000 0.296 207 I C 0.675 176.802 176.117 0.017 0.000 0.992 207 I CA -0.876 60.417 61.300 -0.011 0.000 1.297 207 I CB 1.448 39.435 38.000 -0.021 0.000 1.410 207 I HN 0.165 nan 8.210 nan 0.000 0.507 208 E N 5.611 125.839 120.200 0.047 0.000 2.257 208 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 208 E C -1.207 175.494 176.600 0.168 0.000 1.049 208 E CA -0.296 56.169 56.400 0.107 0.000 0.876 208 E CB 0.666 30.442 29.700 0.126 0.000 1.035 208 E HN 0.369 nan 8.360 nan 0.000 0.419 209 V N 2.384 122.414 119.914 0.194 0.000 2.888 209 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 209 V C -1.361 174.906 176.094 0.288 0.000 1.114 209 V CA -1.015 61.444 62.300 0.265 0.000 0.940 209 V CB 1.279 33.186 31.823 0.140 0.000 1.021 209 V HN 0.529 nan 8.190 nan 0.000 0.426 210 Y N 1.991 122.419 120.300 0.214 0.000 2.350 210 Y HA 0.740 5.290 4.550 -0.000 0.000 0.338 210 Y C 0.099 176.010 175.900 0.018 0.000 0.961 210 Y CA -0.962 57.189 58.100 0.085 0.000 1.100 210 Y CB 2.303 40.750 38.460 -0.023 0.000 1.179 210 Y HN 0.641 nan 8.280 nan 0.000 0.454 211 V N 5.846 125.802 119.914 0.070 0.000 2.509 211 V HA 0.524 4.644 4.120 -0.000 0.000 0.284 211 V C 0.123 176.216 176.094 -0.002 0.000 1.047 211 V CA -0.620 61.706 62.300 0.044 0.000 0.952 211 V CB 1.118 32.955 31.823 0.023 0.000 0.988 211 V HN 0.665 nan 8.190 nan 0.000 0.469 212 I N 0.911 121.484 120.570 0.006 0.000 2.969 212 I HA 0.758 4.928 4.170 -0.000 0.000 0.307 212 I C 0.121 176.255 176.117 0.028 0.000 1.149 212 I CA -0.689 60.605 61.300 -0.010 0.000 1.008 212 I CB 2.529 40.501 38.000 -0.047 0.000 1.232 212 I HN 0.628 nan 8.210 nan 0.000 0.435 213 T N -1.249 113.322 114.554 0.029 0.000 2.899 213 T HA 0.189 4.539 4.350 -0.000 0.000 0.295 213 T C 0.553 175.293 174.700 0.067 0.000 1.033 213 T CA -0.355 61.770 62.100 0.041 0.000 1.084 213 T CB 0.967 69.853 68.868 0.029 0.000 0.979 213 T HN 0.638 nan 8.240 nan 0.000 0.532 214 D N 0.878 121.328 120.400 0.084 0.000 2.265 214 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 214 D C 0.926 177.275 176.300 0.081 0.000 0.977 214 D CA 0.739 54.808 54.000 0.115 0.000 0.871 214 D CB -0.215 40.671 40.800 0.144 0.000 0.925 214 D HN 0.476 nan 8.370 nan 0.000 0.485 218 G N -0.565 108.289 108.800 0.090 0.000 2.459 218 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 218 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 218 G C 1.482 176.466 174.900 0.141 0.000 1.183 218 G CA 1.470 46.619 45.100 0.083 0.000 0.776 218 G HN 0.697 nan 8.290 nan 0.000 0.552 219 W N 1.111 122.409 121.300 -0.003 0.000 2.311 219 W HA -0.013 4.647 4.660 -0.000 0.000 0.326 219 W C 1.125 177.653 176.519 0.014 0.000 1.239 219 W CA 0.498 57.844 57.345 0.002 0.000 1.258 219 W CB -0.623 28.836 29.460 -0.001 0.000 1.165 219 W HN 0.014 nan 8.180 nan 0.000 0.466 223 R N 1.829 122.022 120.500 -0.512 0.000 2.343 223 R HA 0.072 4.412 4.340 -0.000 0.000 0.202 223 R C -0.079 176.066 176.300 -0.258 0.000 1.023 223 R CA 1.074 56.883 56.100 -0.485 0.000 1.084 223 R CB -0.639 29.237 30.300 -0.707 0.000 0.956 223 R HN 0.503 nan 8.270 nan 0.000 0.478 224 G N 1.361 110.043 108.800 -0.196 0.000 2.342 224 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.267 224 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.267 224 G C 0.282 175.118 174.900 -0.108 0.000 0.922 224 G CA 0.268 45.292 45.100 -0.128 0.000 1.342 224 G HN 0.454 nan 8.290 nan 0.000 0.430 225 L N 0.220 121.388 121.223 -0.091 0.000 3.467 225 L HA 0.385 4.725 4.340 -0.000 0.000 0.315 225 L C 0.763 177.567 176.870 -0.110 0.000 1.184 225 L CA -0.139 54.661 54.840 -0.066 0.000 1.124 225 L CB 0.465 42.543 42.059 0.032 0.000 1.585 225 L HN 0.363 nan 8.230 nan 0.000 0.617 226 I N 0.682 121.201 120.570 -0.084 0.000 2.405 226 I HA 0.178 4.348 4.170 -0.000 0.000 0.280 226 I C 0.292 176.355 176.117 -0.090 0.000 1.027 226 I CA -0.321 60.923 61.300 -0.094 0.000 1.161 226 I CB 1.471 39.462 38.000 -0.015 0.000 1.300 226 I HN 0.021 nan 8.210 nan 0.000 0.463 227 D N 4.824 125.159 120.400 -0.108 0.000 2.117 227 D HA 0.037 4.677 4.640 -0.000 0.000 0.198 227 D C 0.752 177.005 176.300 -0.079 0.000 0.982 227 D CA 1.028 54.979 54.000 -0.083 0.000 0.828 227 D CB 0.528 41.283 40.800 -0.075 0.000 0.967 227 D HN 0.594 nan 8.370 nan 0.000 0.464 228 A N -0.285 122.486 122.820 -0.080 0.000 2.612 228 A HA 0.534 4.854 4.320 -0.000 0.000 0.293 228 A C -1.204 176.340 177.584 -0.067 0.000 1.075 228 A CA -0.629 51.339 52.037 -0.115 0.000 0.680 228 A CB 1.569 20.495 19.000 -0.123 0.000 1.279 228 A HN -0.103 nan 8.150 nan 0.000 0.411 229 V N 0.259 120.124 119.914 -0.083 0.000 2.581 229 V HA 0.696 4.816 4.120 -0.000 0.000 0.303 229 V C -0.628 175.411 176.094 -0.092 0.000 1.041 229 V CA -0.539 61.752 62.300 -0.015 0.000 0.907 229 V CB 1.672 33.585 31.823 0.149 0.000 0.994 229 V HN 0.780 nan 8.190 nan 0.000 0.442 230 V N 4.812 124.696 119.914 -0.050 0.000 2.498 230 V HA 0.471 4.591 4.120 -0.000 0.000 0.283 230 V C -0.122 175.938 176.094 -0.056 0.000 1.015 230 V CA -0.393 61.879 62.300 -0.046 0.000 0.867 230 V CB 1.468 33.310 31.823 0.033 0.000 1.025 230 V HN 0.790 nan 8.190 nan 0.000 0.441 231 V N 2.454 122.284 119.914 -0.140 0.000 3.352 231 V HA 1.122 5.242 4.120 -0.000 0.000 0.299 231 V C 0.482 176.553 176.094 -0.037 0.000 1.228 231 V CA 0.154 62.422 62.300 -0.053 0.000 1.017 231 V CB 1.660 33.457 31.823 -0.043 0.000 1.237 231 V HN 0.785 nan 8.190 nan 0.000 0.472 232 G N -1.432 107.375 108.800 0.012 0.000 3.262 232 G HA2 0.963 4.923 3.960 -0.000 0.000 0.229 232 G HA3 0.963 4.923 3.960 -0.000 0.000 0.229 232 G C -0.730 174.184 174.900 0.023 0.000 1.280 232 G CA -0.378 44.728 45.100 0.011 0.000 0.951 232 G HN 1.758 nan 8.290 nan 0.000 0.589 233 A N -1.927 120.903 122.820 0.018 0.000 2.581 233 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 233 A C -0.664 176.916 177.584 -0.006 0.000 1.119 233 A CA -0.235 51.811 52.037 0.015 0.000 0.670 233 A CB 1.116 20.102 19.000 -0.025 0.000 1.280 233 A HN 0.428 nan 8.150 nan 0.000 0.425 234 D N -0.842 119.533 120.400 -0.043 0.000 2.457 234 D HA 0.178 4.818 4.640 -0.000 0.000 0.254 234 D C 0.076 176.300 176.300 -0.128 0.000 1.097 234 D CA 0.419 54.350 54.000 -0.115 0.000 0.870 234 D CB 0.901 41.538 40.800 -0.271 0.000 1.253 234 D HN 0.468 nan 8.370 nan 0.000 0.500 235 R N 1.308 121.743 120.500 -0.108 0.000 2.983 235 R HA 0.257 4.597 4.340 -0.000 0.000 0.290 235 R C -1.806 174.447 176.300 -0.078 0.000 1.327 235 R CA -0.248 55.797 56.100 -0.092 0.000 1.062 235 R CB 0.400 30.642 30.300 -0.095 0.000 1.307 235 R HN -0.140 nan 8.270 nan 0.000 0.389 236 I N 4.311 124.830 120.570 -0.085 0.000 2.297 236 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 236 I C 0.885 176.949 176.117 -0.088 0.000 1.033 236 I CA -0.524 60.720 61.300 -0.093 0.000 1.253 236 I CB 1.542 39.468 38.000 -0.124 0.000 1.396 236 I HN 0.615 nan 8.210 nan 0.000 0.476 237 A N 6.381 129.157 122.820 -0.073 0.000 2.346 237 A HA 0.363 4.683 4.320 -0.000 0.000 0.252 237 A C 1.247 178.794 177.584 -0.062 0.000 1.089 237 A CA -0.290 51.713 52.037 -0.057 0.000 0.797 237 A CB 0.434 19.410 19.000 -0.041 0.000 1.047 237 A HN 0.859 nan 8.150 nan 0.000 0.494 238 L N 0.810 122.010 121.223 -0.038 0.000 2.042 238 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 238 L C 2.590 179.454 176.870 -0.010 0.000 1.076 238 L CA 1.692 56.518 54.840 -0.023 0.000 0.749 238 L CB -0.628 41.429 42.059 -0.004 0.000 0.893 238 L HN 0.954 nan 8.230 nan 0.000 0.432 239 N N 0.341 119.039 118.700 -0.004 0.000 2.091 239 N HA -0.226 4.514 4.740 -0.000 0.000 0.193 239 N C 1.465 176.988 175.510 0.023 0.000 1.021 239 N CA 2.366 55.428 53.050 0.020 0.000 0.862 239 N CB 0.057 38.551 38.487 0.012 0.000 1.018 239 N HN 0.495 nan 8.380 nan 0.000 0.429 240 G N -0.627 108.142 108.800 -0.051 0.000 2.480 240 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.193 240 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.193 240 G C -0.718 174.119 174.900 -0.106 0.000 1.004 240 G CA 0.137 45.146 45.100 -0.153 0.000 0.696 240 G HN 0.429 nan 8.290 nan 0.000 0.478 241 D N 2.588 122.969 120.400 -0.031 0.000 2.389 241 D HA 0.238 4.878 4.640 -0.000 0.000 0.278 241 D C 0.628 176.916 176.300 -0.019 0.000 1.398 241 D CA 1.290 55.288 54.000 -0.004 0.000 1.090 241 D CB 0.756 41.556 40.800 0.000 0.000 1.108 241 D HN 0.295 nan 8.370 nan 0.000 0.532 242 T N 0.296 114.846 114.554 -0.007 0.000 2.761 242 T HA 0.433 4.783 4.350 -0.000 0.000 0.296 242 T C -0.034 174.692 174.700 0.044 0.000 0.934 242 T CA -0.739 61.356 62.100 -0.007 0.000 1.091 242 T CB 0.653 69.512 68.868 -0.016 0.000 0.896 242 T HN 0.312 nan 8.240 nan 0.000 0.515 243 A N 4.948 127.779 122.820 0.019 0.000 2.304 243 A HA 0.755 5.075 4.320 -0.000 0.000 0.301 243 A C 0.221 177.864 177.584 0.100 0.000 1.132 243 A CA -0.656 51.413 52.037 0.052 0.000 0.819 243 A CB 0.637 19.624 19.000 -0.023 0.000 1.094 243 A HN 0.928 nan 8.150 nan 0.000 0.492 244 N N -0.508 118.327 118.700 0.227 0.000 3.308 244 N HA 0.240 4.980 4.740 -0.000 0.000 0.276 244 N C -1.167 174.626 175.510 0.472 0.000 1.533 244 N CA -0.666 52.578 53.050 0.324 0.000 0.878 244 N CB 0.925 39.555 38.487 0.239 0.000 1.566 244 N HN 0.640 nan 8.380 nan 0.000 0.546 245 K N 0.819 121.450 120.400 0.386 0.000 2.527 245 K HA 0.150 4.470 4.320 -0.000 0.000 0.278 245 K C -0.158 176.577 176.600 0.225 0.000 0.981 245 K CA -0.230 56.162 56.287 0.175 0.000 1.009 245 K CB -0.063 32.498 32.500 0.100 0.000 0.895 245 K HN 0.422 nan 8.250 nan 0.000 0.493 246 I N 2.196 122.824 120.570 0.097 0.000 2.919 246 I HA 0.061 4.231 4.170 -0.000 0.000 0.303 246 I C 1.369 177.627 176.117 0.235 0.000 1.221 246 I CA 0.925 62.310 61.300 0.141 0.000 1.444 246 I CB -0.453 37.588 38.000 0.068 0.000 1.331 246 I HN 0.800 nan 8.210 nan 0.000 0.572 247 G N 2.390 111.262 108.800 0.120 0.000 2.201 247 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.212 247 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.212 247 G C 0.821 175.574 174.900 -0.244 0.000 0.994 247 G CA 0.271 45.330 45.100 -0.068 0.000 0.644 247 G HN 0.717 nan 8.290 nan 0.000 0.508 248 T N -0.178 114.362 114.554 -0.024 0.000 2.852 248 T HA 0.017 4.367 4.350 -0.000 0.000 0.256 248 T C 1.795 176.546 174.700 0.085 0.000 1.038 248 T CA 1.697 63.850 62.100 0.088 0.000 1.141 248 T CB -0.208 68.810 68.868 0.251 0.000 0.869 248 T HN 0.524 nan 8.240 nan 0.000 0.439 249 Y N 2.297 122.599 120.300 0.004 0.000 2.274 249 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 249 Y C 2.377 178.219 175.900 -0.096 0.000 1.145 249 Y CA 0.961 59.041 58.100 -0.034 0.000 1.203 249 Y CB -0.519 37.942 38.460 0.001 0.000 0.984 249 Y HN 0.094 nan 8.280 nan 0.000 0.533 250 S N 0.315 115.834 115.700 -0.301 0.000 2.362 250 S HA -0.048 4.422 4.470 -0.000 0.000 0.221 250 S C 1.992 176.394 174.600 -0.330 0.000 1.032 250 S CA 1.103 59.075 58.200 -0.381 0.000 0.973 250 S CB -0.504 62.587 63.200 -0.181 0.000 0.849 250 S HN 0.461 nan 8.310 nan 0.000 0.465 251 L N 1.140 122.206 121.223 -0.262 0.000 2.265 251 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 251 L C 2.515 179.097 176.870 -0.481 0.000 1.117 251 L CA 0.888 55.587 54.840 -0.233 0.000 0.782 251 L CB -0.625 41.386 42.059 -0.081 0.000 0.914 251 L HN 0.328 nan 8.230 nan 0.000 0.441 252 A N -0.229 122.176 122.820 -0.692 0.000 1.844 252 A HA -0.079 4.241 4.320 -0.000 0.000 0.212 252 A C 2.006 179.247 177.584 -0.572 0.000 1.221 252 A CA 0.867 52.284 52.037 -1.033 0.000 0.607 252 A CB -0.760 17.761 19.000 -0.799 0.000 0.878 252 A HN 0.113 nan 8.150 nan 0.000 0.451 253 V N 0.544 120.172 119.914 -0.477 0.000 3.284 253 V HA -0.118 4.002 4.120 -0.000 0.000 0.273 253 V C 1.759 177.688 176.094 -0.275 0.000 1.178 253 V CA 1.114 63.197 62.300 -0.361 0.000 1.177 253 V CB -0.538 30.999 31.823 -0.477 0.000 0.793 253 V HN 0.500 nan 8.190 nan 0.000 0.536 254 L N -0.840 120.214 121.223 -0.282 0.000 2.878 254 L HA 0.402 4.742 4.340 -0.000 0.000 0.253 254 L C 2.208 178.982 176.870 -0.161 0.000 1.135 254 L CA 1.245 55.974 54.840 -0.185 0.000 0.943 254 L CB -0.080 41.884 42.059 -0.159 0.000 1.307 254 L HN 0.329 nan 8.230 nan 0.000 0.545 255 A N -0.293 122.392 122.820 -0.226 0.000 2.067 255 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 255 A C 2.230 179.745 177.584 -0.116 0.000 1.156 255 A CA 1.121 53.060 52.037 -0.164 0.000 0.683 255 A CB -0.074 18.789 19.000 -0.227 0.000 0.808 255 A HN 0.307 nan 8.150 nan 0.000 0.455 256 K N -0.325 119.999 120.400 -0.127 0.000 2.044 256 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 256 K C 2.206 178.766 176.600 -0.066 0.000 1.049 256 K CA 1.036 57.273 56.287 -0.083 0.000 0.945 256 K CB -0.165 32.288 32.500 -0.078 0.000 0.724 256 K HN 0.209 nan 8.250 nan 0.000 0.440 257 R N 1.605 122.062 120.500 -0.071 0.000 2.190 257 R HA -0.175 4.165 4.340 -0.000 0.000 0.255 257 R C 0.633 176.905 176.300 -0.047 0.000 1.143 257 R CA 2.353 58.421 56.100 -0.053 0.000 0.965 257 R CB -0.487 29.782 30.300 -0.052 0.000 0.889 257 R HN 0.359 nan 8.270 nan 0.000 0.448 258 N N 0.347 119.015 118.700 -0.053 0.000 2.273 258 N HA 0.020 4.760 4.740 -0.000 0.000 0.231 258 N C -0.697 174.783 175.510 -0.051 0.000 1.134 258 N CA 0.268 53.286 53.050 -0.053 0.000 0.856 258 N CB 0.102 38.552 38.487 -0.062 0.000 1.068 258 N HN 0.290 nan 8.380 nan 0.000 0.510 259 N N 0.922 119.593 118.700 -0.048 0.000 2.641 259 N HA -0.201 4.539 4.740 -0.000 0.000 0.267 259 N C -1.607 173.873 175.510 -0.051 0.000 1.087 259 N CA 0.368 53.392 53.050 -0.044 0.000 0.731 259 N CB -1.107 37.359 38.487 -0.035 0.000 0.886 259 N HN 0.198 nan 8.380 nan 0.000 0.547 260 I N 1.791 122.328 120.570 -0.055 0.000 2.474 260 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 260 I C -1.945 174.121 176.117 -0.085 0.000 1.005 260 I CA -2.142 59.118 61.300 -0.065 0.000 1.113 260 I CB 1.692 39.665 38.000 -0.045 0.000 1.289 260 I HN 0.136 nan 8.210 nan 0.000 0.436 261 P HA 0.088 nan 4.420 nan 0.000 0.270 261 P C -0.774 176.276 177.300 -0.416 0.000 1.242 261 P CA 0.042 62.897 63.100 -0.408 0.000 0.768 261 P CB 0.055 31.333 31.700 -0.703 0.000 0.820 262 F N 5.460 125.194 119.950 -0.360 0.000 2.395 262 F HA 0.315 4.842 4.527 -0.000 0.000 0.347 262 F C -0.618 175.149 175.800 -0.056 0.000 1.157 262 F CA -0.968 56.919 58.000 -0.188 0.000 1.272 262 F CB -0.300 38.659 39.000 -0.068 0.000 1.607 262 F HN 0.217 nan 8.300 nan 0.000 0.571 263 Y N 2.524 122.722 120.300 -0.171 0.000 2.319 263 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 263 Y C 0.090 175.803 175.900 -0.313 0.000 1.133 263 Y CA -1.207 56.798 58.100 -0.159 0.000 1.265 263 Y CB 0.674 39.084 38.460 -0.083 0.000 1.218 263 Y HN 0.036 nan 8.280 nan 0.000 0.508 264 V N 3.679 123.566 119.914 -0.046 0.000 2.284 264 V HA 0.536 4.656 4.120 -0.000 0.000 0.274 264 V C 0.056 176.118 176.094 -0.053 0.000 1.023 264 V CA -1.183 61.045 62.300 -0.120 0.000 0.808 264 V CB 0.559 32.318 31.823 -0.107 0.000 1.035 264 V HN 0.906 nan 8.190 nan 0.000 0.445 265 A N 4.242 127.035 122.820 -0.045 0.000 2.354 265 A HA 0.841 5.161 4.320 -0.000 0.000 0.281 265 A C 0.379 177.941 177.584 -0.037 0.000 1.174 265 A CA 0.318 52.336 52.037 -0.033 0.000 0.828 265 A CB 0.359 19.348 19.000 -0.019 0.000 1.099 265 A HN 1.520 nan 8.150 nan 0.000 0.516 266 A N 4.904 127.696 122.820 -0.047 0.000 2.518 266 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 266 A C -3.034 174.500 177.584 -0.083 0.000 1.052 266 A CA -1.123 50.877 52.037 -0.062 0.000 0.824 266 A CB 0.963 19.921 19.000 -0.071 0.000 1.325 266 A HN 0.627 nan 8.150 nan 0.000 0.394 267 P HA 0.075 nan 4.420 nan 0.000 0.270 267 P C 1.092 178.288 177.300 -0.173 0.000 1.221 267 P CA 0.025 63.049 63.100 -0.125 0.000 0.788 267 P CB 0.622 32.235 31.700 -0.145 0.000 0.904 268 V N 1.134 120.945 119.914 -0.172 0.000 2.594 268 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 268 V C 2.708 178.614 176.094 -0.314 0.000 1.069 268 V CA 2.591 64.782 62.300 -0.182 0.000 1.082 268 V CB -1.760 29.993 31.823 -0.117 0.000 0.680 268 V HN 0.732 nan 8.190 nan 0.000 0.469 269 S N -0.440 114.939 115.700 -0.534 0.000 2.419 269 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 269 S C 1.789 176.001 174.600 -0.647 0.000 1.016 269 S CA 1.716 59.292 58.200 -1.040 0.000 0.974 269 S CB -0.712 61.439 63.200 -1.748 0.000 0.786 269 S HN 0.567 nan 8.310 nan 0.000 0.492 270 T N 1.598 115.919 114.554 -0.387 0.000 3.072 270 T HA 0.275 4.625 4.350 -0.000 0.000 0.266 270 T C 0.641 175.237 174.700 -0.172 0.000 1.127 270 T CA 0.226 62.185 62.100 -0.235 0.000 1.107 270 T CB -0.380 68.386 68.868 -0.170 0.000 0.910 270 T HN 0.516 nan 8.240 nan 0.000 0.513 271 I N 2.259 122.723 120.570 -0.177 0.000 2.371 271 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 271 I C -0.392 175.672 176.117 -0.088 0.000 1.028 271 I CA -0.675 60.551 61.300 -0.122 0.000 1.345 271 I CB 0.647 38.581 38.000 -0.110 0.000 1.407 271 I HN -0.051 nan 8.210 nan 0.000 0.501 272 D N 9.614 129.977 120.400 -0.061 0.000 2.256 272 D HA 0.250 4.890 4.640 -0.000 0.000 0.250 272 D C -2.033 174.255 176.300 -0.019 0.000 1.093 272 D CA -1.892 52.091 54.000 -0.027 0.000 0.882 272 D CB 2.028 42.810 40.800 -0.031 0.000 1.185 272 D HN 0.363 nan 8.370 nan 0.000 0.437 273 P HA 0.039 nan 4.420 nan 0.000 0.268 273 P C 0.970 178.270 177.300 0.001 0.000 1.248 273 P CA 0.292 63.396 63.100 0.006 0.000 0.851 273 P CB 0.318 32.033 31.700 0.026 0.000 1.238 274 T N -1.440 113.111 114.554 -0.005 0.000 3.113 274 T HA 0.169 4.519 4.350 -0.000 0.000 0.256 274 T C 1.029 175.715 174.700 -0.024 0.000 1.131 274 T CA -0.034 62.056 62.100 -0.016 0.000 1.074 274 T CB -0.827 68.024 68.868 -0.028 0.000 0.944 274 T HN 0.180 nan 8.240 nan 0.000 0.516 275 I N -1.356 119.199 120.570 -0.024 0.000 2.686 275 I HA 0.634 4.804 4.170 -0.000 0.000 0.295 275 I C -0.548 175.557 176.117 -0.020 0.000 1.114 275 I CA -1.682 59.602 61.300 -0.026 0.000 1.038 275 I CB 2.438 40.416 38.000 -0.037 0.000 1.238 275 I HN -0.025 nan 8.210 nan 0.000 0.420 276 R N 3.140 123.631 120.500 -0.014 0.000 2.782 276 R HA 0.584 4.924 4.340 -0.000 0.000 0.293 276 R C -0.779 175.518 176.300 -0.005 0.000 1.333 276 R CA -0.397 55.699 56.100 -0.007 0.000 1.479 276 R CB 0.702 31.002 30.300 0.001 0.000 1.306 276 R HN 0.679 nan 8.270 nan 0.000 0.654 277 S N -0.498 115.195 115.700 -0.012 0.000 2.388 277 S HA 0.213 4.683 4.470 -0.000 0.000 0.279 277 S C 0.845 175.434 174.600 -0.018 0.000 0.987 277 S CA -0.090 58.103 58.200 -0.011 0.000 0.993 277 S CB 0.824 64.017 63.200 -0.012 0.000 1.207 277 S HN 0.522 nan 8.310 nan 0.000 0.425 278 G N 2.677 111.468 108.800 -0.016 0.000 2.507 278 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.221 278 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.221 278 G C 0.872 175.755 174.900 -0.028 0.000 1.119 278 G CA 1.176 46.264 45.100 -0.021 0.000 0.751 278 G HN 0.803 nan 8.290 nan 0.000 0.574 279 E N 0.314 120.498 120.200 -0.026 0.000 2.510 279 E HA -0.065 4.285 4.350 -0.000 0.000 0.202 279 E C 1.886 178.469 176.600 -0.029 0.000 1.072 279 E CA 0.491 56.874 56.400 -0.029 0.000 0.883 279 E CB 0.001 29.686 29.700 -0.026 0.000 0.818 279 E HN 0.632 nan 8.360 nan 0.000 0.548 280 E N 0.270 120.451 120.200 -0.031 0.000 2.447 280 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 280 E C 0.249 176.822 176.600 -0.045 0.000 1.028 280 E CA -0.086 56.292 56.400 -0.036 0.000 0.876 280 E CB 0.389 30.067 29.700 -0.036 0.000 0.885 280 E HN 0.236 nan 8.360 nan 0.000 0.500 281 I N 3.597 124.140 120.570 -0.044 0.000 2.436 281 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 281 I C -2.196 173.894 176.117 -0.045 0.000 1.083 281 I CA -1.925 59.343 61.300 -0.053 0.000 1.372 281 I CB 0.149 38.117 38.000 -0.053 0.000 1.408 281 I HN -0.278 nan 8.210 nan 0.000 0.516 282 P HA 0.141 nan 4.420 nan 0.000 0.267 282 P C -0.686 176.609 177.300 -0.008 0.000 1.205 282 P CA -0.008 63.075 63.100 -0.028 0.000 0.765 282 P CB 0.484 32.163 31.700 -0.036 0.000 0.828 283 I N 2.653 123.246 120.570 0.037 0.000 2.330 283 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 283 I C 0.792 176.999 176.117 0.150 0.000 1.001 283 I CA -0.735 60.633 61.300 0.114 0.000 1.193 283 I CB 0.877 38.941 38.000 0.108 0.000 1.345 283 I HN 0.437 nan 8.210 nan 0.000 0.461 284 E N 5.544 125.901 120.200 0.261 0.000 2.324 284 E HA 0.112 4.462 4.350 -0.000 0.000 0.271 284 E C -0.796 175.889 176.600 0.141 0.000 1.028 284 E CA -0.136 56.393 56.400 0.215 0.000 0.890 284 E CB 0.758 30.646 29.700 0.314 0.000 1.004 284 E HN 0.427 nan 8.360 nan 0.000 0.431 285 E N 3.850 124.097 120.200 0.078 0.000 2.102 285 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 285 E C -0.777 175.837 176.600 0.022 0.000 0.894 285 E CA -0.374 56.050 56.400 0.039 0.000 0.746 285 E CB 1.029 30.749 29.700 0.034 0.000 1.129 285 E HN 0.384 nan 8.360 nan 0.000 0.416 286 R N 1.572 122.071 120.500 -0.002 0.000 2.541 286 R HA 0.408 4.748 4.340 -0.000 0.000 0.263 286 R C 0.236 176.533 176.300 -0.004 0.000 1.112 286 R CA -0.872 55.220 56.100 -0.013 0.000 1.170 286 R CB 0.575 30.845 30.300 -0.050 0.000 1.167 286 R HN 0.508 nan 8.270 nan 0.000 0.582 287 R N 0.578 121.076 120.500 -0.002 0.000 2.697 287 R HA -0.005 4.335 4.340 -0.000 0.000 0.265 287 R C -2.063 174.249 176.300 0.020 0.000 1.009 287 R CA -0.994 55.112 56.100 0.010 0.000 1.099 287 R CB -0.257 30.048 30.300 0.009 0.000 0.965 287 R HN 0.279 nan 8.270 nan 0.000 0.428 288 P HA -0.186 nan 4.420 nan 0.000 0.215 288 P C 0.642 177.986 177.300 0.074 0.000 1.157 288 P CA 1.259 64.385 63.100 0.044 0.000 0.868 288 P CB 0.115 31.840 31.700 0.042 0.000 0.788 289 E N -0.073 120.180 120.200 0.090 0.000 2.164 289 E HA -0.266 4.084 4.350 -0.000 0.000 0.206 289 E C 1.878 178.574 176.600 0.159 0.000 1.032 289 E CA 1.629 58.120 56.400 0.152 0.000 0.832 289 E CB -0.747 28.969 29.700 0.026 0.000 0.742 289 E HN 0.429 nan 8.360 nan 0.000 0.460 290 E N -0.627 119.625 120.200 0.086 0.000 2.097 290 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 290 E C 1.976 178.631 176.600 0.092 0.000 1.000 290 E CA 1.474 57.926 56.400 0.085 0.000 0.804 290 E CB 0.053 29.785 29.700 0.052 0.000 0.740 290 E HN 0.135 nan 8.360 nan 0.000 0.454 291 V N 0.605 120.563 119.914 0.074 0.000 2.379 291 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 291 V C 2.585 178.706 176.094 0.045 0.000 1.035 291 V CA 1.893 64.224 62.300 0.052 0.000 1.035 291 V CB -0.605 31.238 31.823 0.032 0.000 0.673 291 V HN 0.462 nan 8.190 nan 0.000 0.457 292 T N -2.232 112.352 114.554 0.050 0.000 3.007 292 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 292 T C 0.774 175.388 174.700 -0.143 0.000 1.107 292 T CA 0.927 63.005 62.100 -0.036 0.000 1.118 292 T CB -0.403 68.438 68.868 -0.045 0.000 0.889 292 T HN 0.546 nan 8.240 nan 0.000 0.506 293 H N -1.188 117.887 119.070 0.009 0.000 2.710 293 H HA 0.550 5.106 4.556 -0.000 0.000 0.361 293 H C -0.937 174.394 175.328 0.004 0.000 1.175 293 H CA -1.008 55.044 56.048 0.006 0.000 1.206 293 H CB 1.815 31.581 29.762 0.008 0.000 1.750 293 H HN 0.141 nan 8.280 nan 0.000 0.553 294 C N 2.390 121.768 119.300 0.131 0.000 3.188 294 C HA 0.494 4.954 4.460 -0.000 0.000 0.230 294 C C 1.197 176.217 174.990 0.051 0.000 1.239 294 C CA 0.724 59.780 59.018 0.063 0.000 1.494 294 C CB -1.747 26.012 27.740 0.032 0.000 1.798 294 C HN 1.098 nan 8.230 nan 0.000 0.458 295 G N 2.588 111.410 108.800 0.036 0.000 4.240 295 G HA2 0.013 3.973 3.960 -0.000 0.000 0.254 295 G HA3 0.013 3.973 3.960 -0.000 0.000 0.254 295 G C 0.808 175.709 174.900 0.002 0.000 1.712 295 G CA 0.210 45.308 45.100 -0.004 0.000 1.374 295 G HN 1.452 nan 8.290 nan 0.000 0.631 296 G N 0.298 109.122 108.800 0.041 0.000 3.941 296 G HA2 0.329 4.289 3.960 -0.000 0.000 0.222 296 G HA3 0.329 4.289 3.960 -0.000 0.000 0.222 296 G C -0.099 174.887 174.900 0.145 0.000 1.118 296 G CA 0.530 45.642 45.100 0.019 0.000 0.880 296 G HN 0.599 nan 8.290 nan 0.000 0.546 297 N N 1.376 120.193 118.700 0.195 0.000 2.419 297 N HA 0.289 5.029 4.740 -0.000 0.000 0.277 297 N C -0.512 175.102 175.510 0.174 0.000 1.006 297 N CA -0.524 52.637 53.050 0.184 0.000 0.923 297 N CB 2.253 40.785 38.487 0.074 0.000 1.140 297 N HN 0.132 nan 8.380 nan 0.000 0.488 298 R N 2.325 122.815 120.500 -0.017 0.000 2.543 298 R HA 0.141 4.481 4.340 -0.000 0.000 0.277 298 R C 1.179 177.352 176.300 -0.213 0.000 1.074 298 R CA 0.083 55.866 56.100 -0.529 0.000 1.076 298 R CB 0.416 30.414 30.300 -0.503 0.000 0.993 298 R HN 0.728 nan 8.270 nan 0.000 0.459 299 I N 0.035 120.485 120.570 -0.200 0.000 4.433 299 I HA 0.388 4.558 4.170 -0.000 0.000 0.322 299 I C 0.404 176.469 176.117 -0.086 0.000 1.284 299 I CA -0.371 60.871 61.300 -0.097 0.000 1.269 299 I CB 0.401 38.369 38.000 -0.054 0.000 1.219 299 I HN 0.389 nan 8.210 nan 0.000 0.436 300 A N 2.198 124.953 122.820 -0.108 0.000 2.264 300 A HA 0.700 5.020 4.320 -0.000 0.000 0.304 300 A C -2.473 175.067 177.584 -0.074 0.000 1.100 300 A CA -1.346 50.647 52.037 -0.073 0.000 0.839 300 A CB -0.553 18.411 19.000 -0.060 0.000 1.121 300 A HN 0.058 nan 8.150 nan 0.000 0.496 301 P HA 0.127 nan 4.420 nan 0.000 0.265 301 P C -0.390 176.886 177.300 -0.039 0.000 1.193 301 P CA 0.129 63.206 63.100 -0.038 0.000 0.765 301 P CB 0.358 32.043 31.700 -0.025 0.000 0.823 302 E N 2.715 122.894 120.200 -0.034 0.000 2.480 302 E HA 0.216 4.566 4.350 -0.000 0.000 0.258 302 E C 1.357 177.949 176.600 -0.013 0.000 0.984 302 E CA 1.595 57.980 56.400 -0.025 0.000 0.930 302 E CB -0.804 28.886 29.700 -0.015 0.000 0.936 302 E HN 0.698 nan 8.360 nan 0.000 0.466 303 G N 2.697 111.493 108.800 -0.006 0.000 2.157 303 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 303 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 303 G C 0.330 175.229 174.900 -0.001 0.000 0.979 303 G CA 0.098 45.198 45.100 0.001 0.000 0.650 303 G HN 0.673 nan 8.290 nan 0.000 0.529 304 V N 0.014 119.924 119.914 -0.007 0.000 3.319 304 V HA 0.622 4.742 4.120 -0.000 0.000 0.303 304 V C 0.605 176.699 176.094 0.000 0.000 1.094 304 V CA 0.092 62.388 62.300 -0.006 0.000 1.106 304 V CB 1.185 32.999 31.823 -0.015 0.000 1.099 304 V HN 0.299 nan 8.190 nan 0.000 0.476 305 K N 2.638 123.039 120.400 0.002 0.000 2.259 305 K HA 0.698 5.018 4.320 -0.000 0.000 0.252 305 K C -1.081 175.524 176.600 0.007 0.000 0.936 305 K CA -0.538 55.753 56.287 0.007 0.000 0.810 305 K CB 2.040 34.544 32.500 0.007 0.000 1.143 305 K HN 0.682 nan 8.250 nan 0.000 0.427 306 V N -0.567 119.354 119.914 0.011 0.000 3.156 306 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 306 V C -1.299 174.803 176.094 0.014 0.000 1.234 306 V CA -1.190 61.117 62.300 0.012 0.000 1.065 306 V CB 1.650 33.482 31.823 0.014 0.000 1.088 306 V HN 0.610 nan 8.190 nan 0.000 0.451 307 L N 1.333 122.565 121.223 0.014 0.000 2.365 307 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 307 L C -0.796 176.082 176.870 0.013 0.000 1.000 307 L CA -0.386 54.463 54.840 0.014 0.000 0.819 307 L CB 1.908 43.977 42.059 0.016 0.000 1.284 307 L HN 0.832 nan 8.230 nan 0.000 0.418 308 N N 3.227 121.932 118.700 0.010 0.000 2.733 308 N HA 0.287 5.027 4.740 -0.000 0.000 0.271 308 N C -2.751 172.753 175.510 -0.011 0.000 1.720 308 N CA -1.363 51.687 53.050 -0.001 0.000 0.803 308 N CB 1.302 39.788 38.487 -0.001 0.000 1.208 308 N HN 0.219 nan 8.380 nan 0.000 0.498 309 P HA 0.227 nan 4.420 nan 0.000 0.285 309 P C -0.075 177.178 177.300 -0.078 0.000 1.259 309 P CA -0.270 62.830 63.100 -0.001 0.000 0.794 309 P CB 1.928 33.644 31.700 0.026 0.000 0.940 310 A N 3.081 125.802 122.820 -0.164 0.000 2.238 310 A HA 0.326 4.646 4.320 -0.000 0.000 0.210 310 A C 0.118 177.094 177.584 -1.014 0.000 1.179 310 A CA 0.542 52.231 52.037 -0.580 0.000 0.827 310 A CB -0.464 18.094 19.000 -0.736 0.000 0.856 310 A HN 0.513 nan 8.150 nan 0.000 0.488 311 F N -0.949 119.026 119.950 0.041 0.000 2.645 311 F HA 0.509 5.036 4.527 0.000 0.000 0.310 311 F C -1.017 174.814 175.800 0.052 0.000 1.102 311 F CA -1.368 56.665 58.000 0.055 0.000 0.952 311 F CB 1.643 40.667 39.000 0.040 0.000 1.326 311 F HN 0.156 nan 8.300 nan 0.000 0.456 312 D N -0.779 119.781 120.400 0.267 0.000 2.581 312 D HA 0.651 5.291 4.640 -0.000 0.000 0.232 312 D C -1.668 174.719 176.300 0.145 0.000 1.143 312 D CA -0.724 53.371 54.000 0.159 0.000 0.881 312 D CB 1.945 42.853 40.800 0.180 0.000 1.500 312 D HN 0.286 nan 8.370 nan 0.000 0.458 313 V N 0.948 120.889 119.914 0.044 0.000 2.384 313 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 313 V C 0.381 176.519 176.094 0.074 0.000 1.020 313 V CA -0.542 61.784 62.300 0.044 0.000 0.850 313 V CB 1.104 32.919 31.823 -0.012 0.000 0.987 313 V HN 0.753 nan 8.190 nan 0.000 0.436 314 T N 3.841 118.490 114.554 0.158 0.000 2.770 314 T HA 0.498 4.848 4.350 -0.000 0.000 0.281 314 T C -0.340 174.446 174.700 0.142 0.000 0.981 314 T CA -0.453 61.775 62.100 0.213 0.000 0.955 314 T CB 0.981 69.997 68.868 0.247 0.000 1.060 314 T HN 0.680 nan 8.240 nan 0.000 0.531 315 E N 1.210 121.499 120.200 0.148 0.000 2.266 315 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 315 E C 1.084 177.775 176.600 0.151 0.000 0.879 315 E CA -0.731 55.741 56.400 0.120 0.000 0.762 315 E CB 0.998 30.763 29.700 0.108 0.000 1.199 315 E HN 0.592 nan 8.360 nan 0.000 0.422 316 N N 1.653 120.453 118.700 0.167 0.000 2.091 316 N HA -0.299 4.441 4.740 -0.000 0.000 0.193 316 N C 1.489 177.176 175.510 0.295 0.000 1.021 316 N CA 2.290 55.520 53.050 0.300 0.000 0.862 316 N CB -0.548 38.222 38.487 0.473 0.000 1.018 316 N HN 0.488 nan 8.380 nan 0.000 0.429 317 T N 0.883 115.549 114.554 0.186 0.000 2.759 317 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 317 T C 1.939 176.699 174.700 0.099 0.000 1.042 317 T CA 1.008 63.180 62.100 0.119 0.000 1.140 317 T CB -0.264 68.650 68.868 0.077 0.000 0.864 317 T HN 0.313 nan 8.240 nan 0.000 0.455 318 L N 1.124 122.403 121.223 0.094 0.000 2.552 318 L HA 0.344 4.684 4.340 -0.000 0.000 0.227 318 L C 1.013 177.924 176.870 0.069 0.000 1.146 318 L CA 0.088 54.943 54.840 0.024 0.000 0.858 318 L CB -0.547 41.501 42.059 -0.019 0.000 0.969 318 L HN 0.476 nan 8.230 nan 0.000 0.451 319 I N -5.311 115.396 120.570 0.228 0.000 2.569 319 I HA 0.397 4.567 4.170 -0.000 0.000 0.296 319 I C 0.675 176.994 176.117 0.337 0.000 1.028 319 I CA -0.610 60.931 61.300 0.402 0.000 1.082 319 I CB 1.795 40.071 38.000 0.461 0.000 1.264 319 I HN -0.225 nan 8.210 nan 0.000 0.429 320 T N 3.930 118.672 114.554 0.313 0.000 2.845 320 T HA 0.173 4.523 4.350 -0.000 0.000 0.224 320 T C 0.864 175.766 174.700 0.336 0.000 1.102 320 T CA 1.263 63.519 62.100 0.259 0.000 1.937 320 T CB -0.168 68.834 68.868 0.223 0.000 1.225 320 T HN 0.826 nan 8.240 nan 0.000 0.383 321 A N 0.031 123.092 122.820 0.402 0.000 2.452 321 A HA 0.782 5.102 4.320 -0.000 0.000 0.285 321 A C -0.838 176.933 177.584 0.312 0.000 1.209 321 A CA -0.717 51.534 52.037 0.358 0.000 0.940 321 A CB 0.579 19.700 19.000 0.202 0.000 1.440 321 A HN 0.563 nan 8.150 nan 0.000 0.480 322 I N 0.846 121.542 120.570 0.211 0.000 2.540 322 I HA 0.224 4.394 4.170 -0.000 0.000 0.280 322 I C -0.890 175.239 176.117 0.020 0.000 1.083 322 I CA -0.060 61.285 61.300 0.076 0.000 1.080 322 I CB 1.307 39.297 38.000 -0.017 0.000 1.205 322 I HN 0.480 nan 8.210 nan 0.000 0.459 323 I N 4.785 125.343 120.570 -0.021 0.000 2.836 323 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 323 I C 0.436 176.532 176.117 -0.035 0.000 1.174 323 I CA 0.660 61.933 61.300 -0.044 0.000 1.405 323 I CB 0.625 38.589 38.000 -0.060 0.000 1.385 323 I HN 0.517 nan 8.210 nan 0.000 0.594 324 T N 2.197 116.732 114.554 -0.032 0.000 2.821 324 T HA 0.107 4.457 4.350 -0.000 0.000 0.306 324 T C 0.669 175.354 174.700 -0.026 0.000 1.313 324 T CA -0.672 61.409 62.100 -0.032 0.000 1.012 324 T CB 1.789 70.639 68.868 -0.029 0.000 1.298 324 T HN 0.734 nan 8.240 nan 0.000 0.502 325 E N 0.913 121.096 120.200 -0.028 0.000 2.347 325 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 325 E C 0.221 176.810 176.600 -0.018 0.000 1.008 325 E CA 1.012 57.399 56.400 -0.022 0.000 0.852 325 E CB 0.104 29.789 29.700 -0.025 0.000 0.783 325 E HN 0.477 nan 8.360 nan 0.000 0.505 326 K N 0.992 121.382 120.400 -0.018 0.000 3.082 326 K HA 0.390 4.710 4.320 -0.000 0.000 0.203 326 K C -0.120 176.475 176.600 -0.009 0.000 1.177 326 K CA 0.200 56.480 56.287 -0.012 0.000 1.041 326 K CB 1.081 33.576 32.500 -0.008 0.000 1.312 326 K HN 0.276 nan 8.250 nan 0.000 0.526 327 G N -0.104 108.688 108.800 -0.013 0.000 2.610 327 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.304 327 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.304 327 G C -0.948 173.944 174.900 -0.013 0.000 1.309 327 G CA -0.992 44.100 45.100 -0.013 0.000 0.906 327 G HN 0.076 nan 8.290 nan 0.000 0.521 328 V N 0.156 120.064 119.914 -0.009 0.000 2.715 328 V HA 0.787 4.907 4.120 -0.000 0.000 0.310 328 V C 0.255 176.377 176.094 0.046 0.000 1.054 328 V CA -0.592 61.708 62.300 -0.000 0.000 0.928 328 V CB 1.584 33.385 31.823 -0.037 0.000 1.007 328 V HN 0.784 nan 8.190 nan 0.000 0.437 329 I N 3.297 123.935 120.570 0.113 0.000 3.023 329 I HA 0.774 4.944 4.170 -0.000 0.000 0.312 329 I C 0.032 176.301 176.117 0.254 0.000 1.056 329 I CA -0.571 60.855 61.300 0.210 0.000 1.033 329 I CB 1.769 39.958 38.000 0.316 0.000 1.233 329 I HN 0.497 nan 8.210 nan 0.000 0.462 330 R N 1.384 121.932 120.500 0.081 0.000 2.734 330 R HA 0.484 4.824 4.340 -0.000 0.000 0.271 330 R C -2.877 172.826 176.300 -0.995 0.000 1.021 330 R CA -1.741 54.112 56.100 -0.412 0.000 0.893 330 R CB 1.032 31.214 30.300 -0.197 0.000 1.244 330 R HN 0.219 nan 8.270 nan 0.000 0.464 331 P HA 0.108 nan 4.420 nan 0.000 0.272 331 P C -1.738 175.357 177.300 -0.341 0.000 1.254 331 P CA -0.812 61.756 63.100 -0.888 0.000 0.795 331 P CB 0.083 31.451 31.700 -0.554 0.000 1.022 332 P HA -0.072 nan 4.420 nan 0.000 0.234 332 P C 0.293 177.633 177.300 0.066 0.000 1.162 332 P CA 0.845 63.907 63.100 -0.064 0.000 0.759 332 P CB -0.495 31.198 31.700 -0.011 0.000 0.813 333 F N -1.438 118.523 119.950 0.018 0.000 2.570 333 F HA -0.434 4.093 4.527 -0.000 0.000 0.686 333 F C 1.888 177.696 175.800 0.012 0.000 0.486 333 F CA 1.675 59.685 58.000 0.017 0.000 0.694 333 F CB -1.349 37.665 39.000 0.024 0.000 1.595 333 F HN 0.040 nan 8.300 nan 0.000 0.263 334 E N 1.813 122.152 120.200 0.232 0.000 2.492 334 E HA -0.220 4.130 4.350 -0.000 0.000 0.204 334 E C 0.236 176.888 176.600 0.086 0.000 1.073 334 E CA 1.466 57.937 56.400 0.119 0.000 0.887 334 E CB -0.327 29.426 29.700 0.088 0.000 0.813 334 E HN 0.654 nan 8.360 nan 0.000 0.562 335 E N -1.210 119.047 120.200 0.095 0.000 3.554 335 E HA 0.196 4.546 4.350 -0.000 0.000 0.286 335 E C -0.321 176.315 176.600 0.060 0.000 1.173 335 E CA -0.275 56.161 56.400 0.061 0.000 1.117 335 E CB -0.309 29.415 29.700 0.039 0.000 1.323 335 E HN 0.140 nan 8.360 nan 0.000 0.394 336 N N 0.578 119.329 118.700 0.085 0.000 1.861 336 N HA -0.007 4.733 4.740 -0.000 0.000 0.237 336 N C 0.227 175.800 175.510 0.106 0.000 1.457 336 N CA 0.170 53.269 53.050 0.081 0.000 0.707 336 N CB 0.339 38.870 38.487 0.074 0.000 1.074 336 N HN 0.242 nan 8.380 nan 0.000 0.595 337 I N 1.858 122.497 120.570 0.115 0.000 2.628 337 I HA 0.136 4.306 4.170 -0.000 0.000 0.255 337 I C 2.108 178.251 176.117 0.044 0.000 1.119 337 I CA 1.130 62.480 61.300 0.083 0.000 1.448 337 I CB -0.017 38.021 38.000 0.064 0.000 1.133 337 I HN 0.024 nan 8.210 nan 0.000 0.438 338 K N 1.434 121.860 120.400 0.042 0.000 2.147 338 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 338 K C 2.070 178.686 176.600 0.026 0.000 1.049 338 K CA 1.748 58.053 56.287 0.029 0.000 0.936 338 K CB -0.510 32.006 32.500 0.028 0.000 0.722 338 K HN 0.237 nan 8.250 nan 0.000 0.446 339 K N 0.183 120.601 120.400 0.031 0.000 2.360 339 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 339 K C 1.509 178.121 176.600 0.021 0.000 1.046 339 K CA 1.335 57.637 56.287 0.025 0.000 0.940 339 K CB -0.051 32.465 32.500 0.026 0.000 0.748 339 K HN 0.296 nan 8.250 nan 0.000 0.465 340 I N 0.620 121.203 120.570 0.023 0.000 3.035 340 I HA -0.085 4.085 4.170 -0.000 0.000 0.271 340 I C 0.580 176.706 176.117 0.015 0.000 1.190 340 I CA 0.187 61.497 61.300 0.016 0.000 1.472 340 I CB 0.223 38.231 38.000 0.013 0.000 1.116 340 I HN 0.025 nan 8.210 nan 0.000 0.443 341 L N 3.087 124.320 121.223 0.017 0.000 2.672 341 L HA 0.082 4.422 4.340 -0.000 0.000 0.238 341 L C 0.444 177.326 176.870 0.020 0.000 1.392 341 L CA -0.299 54.552 54.840 0.020 0.000 1.238 341 L CB -1.219 40.852 42.059 0.020 0.000 1.548 341 L HN 0.257 nan 8.230 nan 0.000 0.423 342 E N 0.000 120.211 120.200 0.019 0.000 2.725 342 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 342 E CA 0.000 56.410 56.400 0.016 0.000 0.976 342 E CB 0.000 29.708 29.700 0.014 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440