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 1phj_1_A DATA FIRST_RESID 35 DATA SEQUENCE KYEYVELAKA SLTSAQPQHF YAVVIDATFP YKTNQERYIC SLKIVDPTLY DATA SEQUENCE LKQXXXXXDA SDYATLVLYA KRFEDLPIIH RAGDIIRVHR ATLRLYNGQR DATA SEQUENCE QFNANVFYSS SWALFSTDKR SVTQEINNQD AVSDTTPFSF SSKHATIEKN DATA SEQUENCE EISILQNLRK WANQYFSSYS VISSDMYTAL NKAQAQKGDF DVVAKILQVH DATA SEQUENCE ELDEYTNELK LKDASGQVFY TLSLKLKFPH VRTGEVVRIR SATYDETSTQ DATA SEQUENCE KKVLILSHYS NIITFIQSSK LAKELRAKIQ DDHSVEVASL KKNVSLNAVV DATA SEQUENCE LTEVDKKHAA LPSTSLQDLF HHADSDKELQ AQDTFRTQFY VTKIEPSDVK DATA SEQUENCE EWVKGYDRKT KKSSSLKXXX XKGDNIFQVQ FLVKDASTQL NNNTYRVLLY DATA SEQUENCE TQDGLGANFF NVKADNLHKN ADARKKLEDS AELLTKFNSY VDAVVERRNG DATA SEQUENCE FYLIKDTK 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 35 K HA 0.000 nan 4.320 nan 0.000 0.191 35 K C 0.000 176.383 176.600 -0.361 0.000 0.988 35 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 35 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 36 Y N 1.167 121.342 120.300 -0.208 0.000 2.409 36 Y HA 0.363 4.915 4.550 0.004 0.000 0.343 36 Y C -0.366 175.328 175.900 -0.343 0.000 0.973 36 Y CA -0.740 57.129 58.100 -0.384 0.000 1.064 36 Y CB 2.240 40.265 38.460 -0.726 0.000 1.207 36 Y HN 0.515 nan 8.280 nan 0.000 0.452 37 E N 2.159 122.298 120.200 -0.100 0.000 2.113 37 E HA 0.337 4.690 4.350 0.005 0.000 0.273 37 E C -1.831 174.719 176.600 -0.083 0.000 0.924 37 E CA -0.512 55.858 56.400 -0.051 0.000 0.764 37 E CB 0.421 30.125 29.700 0.005 0.000 1.104 37 E HN 0.410 nan 8.360 nan 0.000 0.406 38 Y N 2.468 122.913 120.300 0.242 0.000 2.327 38 Y HA 0.395 4.946 4.550 0.003 0.000 0.336 38 Y C 0.186 176.197 175.900 0.184 0.000 1.035 38 Y CA -0.687 57.569 58.100 0.260 0.000 1.165 38 Y CB 1.258 39.892 38.460 0.291 0.000 1.181 38 Y HN 0.265 nan 8.280 nan 0.000 0.494 39 V N 4.073 124.181 119.914 0.323 0.000 2.732 39 V HA 0.363 4.486 4.120 0.005 0.000 0.310 39 V C -0.412 175.799 176.094 0.196 0.000 1.053 39 V CA -0.809 61.619 62.300 0.214 0.000 0.957 39 V CB 1.730 33.657 31.823 0.173 0.000 1.018 39 V HN 0.819 nan 8.190 nan 0.000 0.452 40 E N 4.094 124.357 120.200 0.105 0.000 2.331 40 E HA 0.239 4.592 4.350 0.005 0.000 0.272 40 E C 0.936 177.549 176.600 0.022 0.000 1.036 40 E CA -0.300 56.119 56.400 0.032 0.000 0.864 40 E CB 1.385 31.079 29.700 -0.010 0.000 1.035 40 E HN 0.622 nan 8.360 nan 0.000 0.408 41 L N 1.778 122.963 121.223 -0.062 0.000 2.034 41 L HA -0.331 4.012 4.340 0.005 0.000 0.217 41 L C 2.204 179.121 176.870 0.079 0.000 1.077 41 L CA 1.810 56.633 54.840 -0.029 0.000 0.769 41 L CB -0.619 41.366 42.059 -0.122 0.000 0.890 41 L HN 0.648 nan 8.230 nan 0.000 0.435 42 A N -0.465 122.369 122.820 0.022 0.000 2.066 42 A HA -0.114 4.208 4.320 0.005 0.000 0.218 42 A C 2.133 179.731 177.584 0.023 0.000 1.157 42 A CA 1.104 53.151 52.037 0.017 0.000 0.670 42 A CB -0.181 18.816 19.000 -0.005 0.000 0.804 42 A HN 0.393 nan 8.150 nan 0.000 0.453 43 K N -0.113 120.309 120.400 0.037 0.000 2.367 43 K HA 0.351 4.674 4.320 0.005 0.000 0.194 43 K C 0.620 177.256 176.600 0.058 0.000 1.027 43 K CA 0.271 56.580 56.287 0.038 0.000 1.075 43 K CB 0.202 32.722 32.500 0.034 0.000 0.845 43 K HN 0.382 nan 8.250 nan 0.000 0.529 44 A N 1.723 124.604 122.820 0.101 0.000 2.540 44 A HA 0.041 4.364 4.320 0.005 0.000 0.239 44 A C 0.256 177.869 177.584 0.049 0.000 1.061 44 A CA 0.079 52.197 52.037 0.134 0.000 0.758 44 A CB 0.361 19.542 19.000 0.302 0.000 0.991 44 A HN 0.149 nan 8.150 nan 0.000 0.502 45 S N 1.355 117.077 115.700 0.037 0.000 2.531 45 S HA 0.289 4.762 4.470 0.005 0.000 0.279 45 S C 0.946 175.526 174.600 -0.032 0.000 1.305 45 S CA -0.469 57.732 58.200 0.001 0.000 1.058 45 S CB -0.104 63.098 63.200 0.004 0.000 0.899 45 S HN 0.565 nan 8.310 nan 0.000 0.493 46 L N 4.060 125.257 121.223 -0.044 0.000 2.416 46 L HA 0.060 4.403 4.340 0.005 0.000 0.216 46 L C 2.604 179.450 176.870 -0.040 0.000 1.098 46 L CA 0.884 55.686 54.840 -0.062 0.000 0.840 46 L CB -0.404 41.617 42.059 -0.062 0.000 0.981 46 L HN 0.852 nan 8.230 nan 0.000 0.462 47 T N -4.198 110.340 114.554 -0.027 0.000 2.781 47 T HA -0.086 4.267 4.350 0.005 0.000 0.252 47 T C 1.312 176.003 174.700 -0.015 0.000 1.039 47 T CA 0.513 62.601 62.100 -0.019 0.000 1.147 47 T CB -0.352 68.507 68.868 -0.015 0.000 0.865 47 T HN 0.099 nan 8.240 nan 0.000 0.423 48 S N 1.888 117.581 115.700 -0.012 0.000 2.519 48 S HA 0.468 4.941 4.470 0.005 0.000 0.320 48 S C 0.967 175.562 174.600 -0.008 0.000 1.179 48 S CA -0.284 57.911 58.200 -0.009 0.000 1.173 48 S CB -0.640 62.555 63.200 -0.008 0.000 1.224 48 S HN 0.677 nan 8.310 nan 0.000 0.542 49 A N 5.336 128.153 122.820 -0.006 0.000 2.190 49 A HA 0.148 4.471 4.320 0.005 0.000 0.226 49 A C 0.850 178.439 177.584 0.008 0.000 1.402 49 A CA -0.007 52.029 52.037 -0.001 0.000 1.288 49 A CB -0.235 18.764 19.000 -0.002 0.000 0.833 49 A HN 0.776 nan 8.150 nan 0.000 0.564 50 Q N 0.217 120.020 119.800 0.004 0.000 2.227 50 Q HA 0.327 4.670 4.340 0.005 0.000 0.245 50 Q C -2.583 173.419 176.000 0.004 0.000 0.926 50 Q CA -2.310 53.495 55.803 0.003 0.000 0.895 50 Q CB 0.509 29.240 28.738 -0.011 0.000 1.230 50 Q HN 0.152 nan 8.270 nan 0.000 0.450 51 P HA 0.007 nan 4.420 nan 0.000 0.263 51 P C -0.777 176.427 177.300 -0.160 0.000 1.195 51 P CA 0.551 63.652 63.100 0.001 0.000 0.762 51 P CB 0.488 32.222 31.700 0.056 0.000 0.799 52 Q N 1.862 121.581 119.800 -0.135 0.000 2.399 52 Q HA 0.447 4.790 4.340 0.005 0.000 0.276 52 Q C -0.510 175.333 176.000 -0.261 0.000 1.098 52 Q CA -0.839 54.802 55.803 -0.270 0.000 0.827 52 Q CB 1.959 30.747 28.738 0.083 0.000 1.386 52 Q HN 0.573 nan 8.270 nan 0.000 0.443 53 H N 0.810 119.993 119.070 0.189 0.000 2.679 53 H HA 0.679 5.238 4.556 0.005 0.000 0.367 53 H C -0.880 174.649 175.328 0.335 0.000 1.162 53 H CA -0.638 55.500 56.048 0.150 0.000 1.181 53 H CB 1.332 31.141 29.762 0.079 0.000 1.693 53 H HN 0.619 nan 8.280 nan 0.000 0.538 54 F N -0.848 119.347 119.950 0.409 0.000 2.773 54 F HA 0.547 5.077 4.527 0.006 0.000 0.314 54 F C -2.306 173.535 175.800 0.069 0.000 1.160 54 F CA -1.306 56.863 58.000 0.282 0.000 0.920 54 F CB 1.064 40.062 39.000 -0.003 0.000 1.323 54 F HN 0.278 nan 8.300 nan 0.000 0.457 55 Y N 1.162 121.623 120.300 0.267 0.000 2.393 55 Y HA 0.851 5.403 4.550 0.004 0.000 0.341 55 Y C 0.046 176.046 175.900 0.167 0.000 0.988 55 Y CA -0.338 57.797 58.100 0.057 0.000 1.078 55 Y CB 2.031 40.389 38.460 -0.171 0.000 1.203 55 Y HN 1.083 nan 8.280 nan 0.000 0.453 56 A N 1.729 124.724 122.820 0.291 0.000 2.602 56 A HA 0.783 5.106 4.320 0.005 0.000 0.290 56 A C -1.985 175.719 177.584 0.200 0.000 1.114 56 A CA -0.732 51.414 52.037 0.181 0.000 0.683 56 A CB 1.007 20.078 19.000 0.119 0.000 1.281 56 A HN 0.396 nan 8.150 nan 0.000 0.416 57 V N 1.018 121.062 119.914 0.217 0.000 2.394 57 V HA 0.412 4.535 4.120 0.005 0.000 0.282 57 V C -0.120 176.144 176.094 0.283 0.000 1.031 57 V CA -0.482 62.008 62.300 0.317 0.000 0.881 57 V CB 1.420 33.560 31.823 0.530 0.000 0.982 57 V HN 0.630 nan 8.190 nan 0.000 0.451 58 V N 6.771 126.826 119.914 0.235 0.000 2.461 58 V HA 0.267 4.390 4.120 0.005 0.000 0.275 58 V C 0.938 177.162 176.094 0.217 0.000 1.047 58 V CA 0.129 62.530 62.300 0.168 0.000 0.955 58 V CB 1.170 33.044 31.823 0.085 0.000 0.988 58 V HN 0.889 nan 8.190 nan 0.000 0.471 59 I N -0.025 120.656 120.570 0.186 0.000 4.288 59 I HA 0.586 4.759 4.170 0.005 0.000 0.331 59 I C 0.191 176.336 176.117 0.047 0.000 1.322 59 I CA 0.227 61.650 61.300 0.205 0.000 1.149 59 I CB 0.950 39.084 38.000 0.222 0.000 1.112 59 I HN 0.608 nan 8.210 nan 0.000 0.403 60 D N 1.028 121.424 120.400 -0.007 0.000 2.648 60 D HA 0.763 5.406 4.640 0.005 0.000 0.244 60 D C -1.626 174.651 176.300 -0.039 0.000 1.244 60 D CA 0.013 53.986 54.000 -0.046 0.000 0.772 60 D CB 2.458 43.206 40.800 -0.086 0.000 1.379 60 D HN 0.401 nan 8.370 nan 0.000 0.428 61 A N 0.772 123.578 122.820 -0.024 0.000 2.585 61 A HA 0.591 4.914 4.320 0.005 0.000 0.299 61 A C -0.185 177.419 177.584 0.034 0.000 1.047 61 A CA -0.280 51.746 52.037 -0.017 0.000 0.723 61 A CB 0.527 19.491 19.000 -0.059 0.000 1.275 61 A HN 0.705 nan 8.150 nan 0.000 0.408 62 T N -0.627 113.962 114.554 0.058 0.000 2.754 62 T HA 0.624 4.977 4.350 0.005 0.000 0.286 62 T C 0.136 174.956 174.700 0.199 0.000 0.997 62 T CA -0.164 62.022 62.100 0.144 0.000 0.982 62 T CB 0.371 69.328 68.868 0.148 0.000 1.027 62 T HN 1.032 nan 8.240 nan 0.000 0.529 63 F N 1.733 121.776 119.950 0.154 0.000 2.371 63 F HA 0.480 5.011 4.527 0.005 0.000 0.329 63 F C -2.279 173.652 175.800 0.218 0.000 1.107 63 F CA -2.506 55.592 58.000 0.163 0.000 1.137 63 F CB 0.861 39.987 39.000 0.210 0.000 1.214 63 F HN 0.375 nan 8.300 nan 0.000 0.536 64 P HA 0.061 nan 4.420 nan 0.000 0.266 64 P C -1.800 175.784 177.300 0.474 0.000 1.215 64 P CA 0.625 63.716 63.100 -0.014 0.000 0.763 64 P CB -0.103 31.318 31.700 -0.465 0.000 0.806 65 Y N 1.060 121.526 120.300 0.276 0.000 2.536 65 Y HA 0.649 5.201 4.550 0.004 0.000 0.347 65 Y C -0.227 175.868 175.900 0.325 0.000 1.000 65 Y CA -1.951 56.346 58.100 0.328 0.000 1.051 65 Y CB 1.360 39.846 38.460 0.044 0.000 1.259 65 Y HN 0.076 nan 8.280 nan 0.000 0.468 66 K N 0.335 120.955 120.400 0.367 0.000 2.144 66 K HA 0.363 4.685 4.320 0.005 0.000 0.270 66 K C 0.407 177.063 176.600 0.093 0.000 1.005 66 K CA 0.343 56.585 56.287 -0.074 0.000 0.932 66 K CB 1.089 33.466 32.500 -0.204 0.000 1.021 66 K HN 1.025 nan 8.250 nan 0.000 0.462 67 T N -1.061 113.444 114.554 -0.082 0.000 2.955 67 T HA 0.123 4.476 4.350 0.005 0.000 0.251 67 T C 0.272 174.977 174.700 0.009 0.000 1.002 67 T CA 0.210 62.338 62.100 0.046 0.000 0.970 67 T CB -0.189 68.682 68.868 0.005 0.000 1.091 67 T HN 0.798 nan 8.240 nan 0.000 0.495 68 N N 0.158 118.810 118.700 -0.081 0.000 3.667 68 N HA 0.213 4.956 4.740 0.005 0.000 0.347 68 N C 0.374 175.814 175.510 -0.115 0.000 1.550 68 N CA -0.774 52.235 53.050 -0.068 0.000 0.731 68 N CB 0.245 38.703 38.487 -0.048 0.000 2.741 68 N HN -0.078 nan 8.380 nan 0.000 0.555 69 Q N -0.574 119.175 119.800 -0.085 0.000 2.432 69 Q HA 0.171 4.514 4.340 0.005 0.000 0.205 69 Q C -0.242 175.708 176.000 -0.082 0.000 0.945 69 Q CA 0.898 56.656 55.803 -0.076 0.000 0.924 69 Q CB 0.136 28.850 28.738 -0.040 0.000 1.016 69 Q HN 0.594 nan 8.270 nan 0.000 0.503 70 E N -0.601 119.533 120.200 -0.109 0.000 2.753 70 E HA 0.161 4.514 4.350 0.005 0.000 0.218 70 E C -0.237 176.301 176.600 -0.102 0.000 0.956 70 E CA -0.152 56.202 56.400 -0.076 0.000 1.244 70 E CB 1.044 30.703 29.700 -0.068 0.000 1.114 70 E HN -0.075 nan 8.360 nan 0.000 0.530 71 R N 0.986 121.371 120.500 -0.192 0.000 2.534 71 R HA 0.441 4.784 4.340 0.005 0.000 0.301 71 R C -1.692 174.451 176.300 -0.262 0.000 0.961 71 R CA -0.420 55.598 56.100 -0.136 0.000 0.871 71 R CB 1.046 31.296 30.300 -0.083 0.000 1.170 71 R HN -0.107 nan 8.270 nan 0.000 0.446 72 Y N 4.036 124.328 120.300 -0.015 0.000 2.446 72 Y HA 0.552 5.105 4.550 0.005 0.000 0.345 72 Y C 0.042 175.825 175.900 -0.196 0.000 0.984 72 Y CA -0.702 57.352 58.100 -0.076 0.000 1.058 72 Y CB 2.048 40.520 38.460 0.019 0.000 1.220 72 Y HN 0.357 nan 8.280 nan 0.000 0.455 73 I N 2.154 122.525 120.570 -0.331 0.000 2.769 73 I HA 0.485 4.657 4.170 0.005 0.000 0.298 73 I C -1.343 174.524 176.117 -0.416 0.000 1.128 73 I CA -0.795 60.209 61.300 -0.493 0.000 1.031 73 I CB 2.263 39.853 38.000 -0.682 0.000 1.235 73 I HN 0.593 nan 8.210 nan 0.000 0.423 74 C N 3.988 123.119 119.300 -0.283 0.000 2.446 74 C HA 0.665 5.128 4.460 0.005 0.000 0.329 74 C C -0.230 174.673 174.990 -0.145 0.000 1.166 74 C CA -0.296 58.629 59.018 -0.156 0.000 1.341 74 C CB 0.809 28.396 27.740 -0.255 0.000 1.970 74 C HN 0.815 nan 8.230 nan 0.000 0.452 75 S N 6.688 122.367 115.700 -0.035 0.000 2.451 75 S HA 0.872 5.345 4.470 0.005 0.000 0.301 75 S C -0.716 173.869 174.600 -0.025 0.000 1.116 75 S CA -0.547 57.633 58.200 -0.034 0.000 1.093 75 S CB 0.471 63.677 63.200 0.010 0.000 1.017 75 S HN 0.851 nan 8.310 nan 0.000 0.482 76 L N 1.775 122.986 121.223 -0.021 0.000 2.359 76 L HA 0.718 5.061 4.340 0.005 0.000 0.256 76 L C -0.929 175.951 176.870 0.017 0.000 1.026 76 L CA -1.288 53.542 54.840 -0.018 0.000 0.828 76 L CB 1.832 43.863 42.059 -0.046 0.000 1.406 76 L HN 0.448 nan 8.230 nan 0.000 0.413 77 K N 2.622 123.009 120.400 -0.022 0.000 2.235 77 K HA 0.706 5.029 4.320 0.005 0.000 0.266 77 K C -0.892 175.733 176.600 0.042 0.000 0.980 77 K CA -0.462 55.798 56.287 -0.045 0.000 0.849 77 K CB 2.385 34.651 32.500 -0.390 0.000 1.098 77 K HN 0.631 nan 8.250 nan 0.000 0.445 78 I N -0.951 119.695 120.570 0.127 0.000 2.846 78 I HA 0.705 4.878 4.170 0.005 0.000 0.307 78 I C -0.685 175.526 176.117 0.157 0.000 1.053 78 I CA -1.202 60.173 61.300 0.124 0.000 1.050 78 I CB 1.908 39.939 38.000 0.053 0.000 1.239 78 I HN 0.175 nan 8.210 nan 0.000 0.439 79 V N 2.179 122.186 119.914 0.155 0.000 3.159 79 V HA 0.632 4.755 4.120 0.005 0.000 0.308 79 V C -1.381 174.696 176.094 -0.027 0.000 1.190 79 V CA -0.212 62.167 62.300 0.133 0.000 1.037 79 V CB 2.420 34.408 31.823 0.274 0.000 1.060 79 V HN 1.105 nan 8.190 nan 0.000 0.437 80 D N 1.449 121.706 120.400 -0.237 0.000 2.671 80 D HA 0.371 5.014 4.640 0.005 0.000 0.273 80 D C -2.709 173.036 176.300 -0.925 0.000 1.264 80 D CA -1.443 52.167 54.000 -0.649 0.000 0.788 80 D CB 1.533 42.118 40.800 -0.358 0.000 1.324 80 D HN 0.184 nan 8.370 nan 0.000 0.424 81 P HA -0.106 nan 4.420 nan 0.000 0.221 81 P C 1.073 178.270 177.300 -0.173 0.000 1.141 81 P CA 2.566 65.100 63.100 -0.943 0.000 0.794 81 P CB 0.069 31.268 31.700 -0.833 0.000 0.764 82 T N -5.598 108.885 114.554 -0.118 0.000 3.001 82 T HA 0.229 4.582 4.350 0.005 0.000 0.251 82 T C 0.298 175.023 174.700 0.042 0.000 1.040 82 T CA -0.099 62.007 62.100 0.011 0.000 0.985 82 T CB -0.119 68.729 68.868 -0.033 0.000 1.011 82 T HN -0.085 nan 8.240 nan 0.000 0.509 83 L N 1.839 123.101 121.223 0.064 0.000 2.573 83 L HA 0.489 4.832 4.340 0.005 0.000 0.260 83 L C -0.697 176.242 176.870 0.116 0.000 0.997 83 L CA -1.065 53.789 54.840 0.023 0.000 0.890 83 L CB 1.091 43.150 42.059 -0.001 0.000 1.179 83 L HN 0.349 nan 8.230 nan 0.000 0.439 84 Y N 3.343 123.612 120.300 -0.051 0.000 2.532 84 Y HA 0.629 5.180 4.550 0.002 0.000 0.282 84 Y C -0.984 174.910 175.900 -0.009 0.000 1.013 84 Y CA -0.702 57.367 58.100 -0.052 0.000 1.159 84 Y CB 0.425 38.760 38.460 -0.208 0.000 1.393 84 Y HN 0.275 nan 8.280 nan 0.000 0.580 85 L N 2.306 123.158 121.223 -0.619 0.000 2.431 85 L HA 0.527 4.870 4.340 0.005 0.000 0.266 85 L C -0.687 176.003 176.870 -0.299 0.000 0.978 85 L CA -0.890 53.699 54.840 -0.418 0.000 0.822 85 L CB 2.262 43.961 42.059 -0.599 0.000 1.310 85 L HN 0.075 nan 8.230 nan 0.000 0.409 86 K N 1.931 122.236 120.400 -0.157 0.000 2.155 86 K HA 0.419 4.742 4.320 0.005 0.000 0.237 86 K C -0.340 176.188 176.600 -0.120 0.000 1.040 86 K CA -0.686 55.525 56.287 -0.125 0.000 0.912 86 K CB 0.509 32.962 32.500 -0.077 0.000 1.137 86 K HN 0.560 nan 8.250 nan 0.000 0.498 94 A N 0.697 123.531 122.820 0.024 0.000 2.366 94 A HA 0.553 4.876 4.320 0.005 0.000 0.250 94 A C 0.578 178.195 177.584 0.054 0.000 1.099 94 A CA 0.503 52.571 52.037 0.052 0.000 0.794 94 A CB 0.178 19.210 19.000 0.054 0.000 1.056 94 A HN 0.460 nan 8.150 nan 0.000 0.499 95 S N 0.294 116.065 115.700 0.118 0.000 2.565 95 S HA 0.402 4.875 4.470 0.005 0.000 0.276 95 S C -0.421 174.293 174.600 0.191 0.000 1.326 95 S CA -0.412 57.886 58.200 0.163 0.000 1.045 95 S CB 0.964 64.314 63.200 0.251 0.000 0.918 95 S HN 0.700 nan 8.310 nan 0.000 0.505 96 D N 0.645 121.109 120.400 0.107 0.000 2.272 96 D HA 0.678 5.321 4.640 0.005 0.000 0.247 96 D C -0.833 175.547 176.300 0.134 0.000 0.990 96 D CA -0.302 53.682 54.000 -0.026 0.000 0.931 96 D CB 1.130 41.849 40.800 -0.135 0.000 1.195 96 D HN 0.729 nan 8.370 nan 0.000 0.477 97 Y N -1.336 118.990 120.300 0.043 0.000 2.814 97 Y HA 0.675 5.228 4.550 0.006 0.000 0.348 97 Y C -1.658 174.282 175.900 0.067 0.000 1.245 97 Y CA -1.455 56.685 58.100 0.067 0.000 1.086 97 Y CB 0.289 38.809 38.460 0.101 0.000 1.373 97 Y HN 0.387 nan 8.280 nan 0.000 0.451 98 A N 0.650 123.654 122.820 0.307 0.000 2.322 98 A HA 0.878 5.201 4.320 0.005 0.000 0.327 98 A C -0.417 177.390 177.584 0.372 0.000 1.134 98 A CA -0.305 51.890 52.037 0.263 0.000 0.831 98 A CB 0.981 20.148 19.000 0.279 0.000 1.288 98 A HN 1.261 nan 8.150 nan 0.000 0.472 99 T N -1.169 113.579 114.554 0.323 0.000 2.855 99 T HA 0.610 4.963 4.350 0.005 0.000 0.281 99 T C -0.888 173.975 174.700 0.272 0.000 1.007 99 T CA -0.532 61.734 62.100 0.277 0.000 1.009 99 T CB 1.153 70.166 68.868 0.241 0.000 0.983 99 T HN 0.924 nan 8.240 nan 0.000 0.455 100 L N 3.250 124.589 121.223 0.195 0.000 2.349 100 L HA 0.716 5.059 4.340 0.005 0.000 0.278 100 L C -1.243 175.679 176.870 0.086 0.000 0.996 100 L CA -0.711 54.248 54.840 0.200 0.000 0.825 100 L CB 1.733 43.897 42.059 0.175 0.000 1.243 100 L HN 0.679 nan 8.230 nan 0.000 0.412 101 V N 6.673 126.637 119.914 0.085 0.000 2.350 101 V HA 0.436 4.559 4.120 0.005 0.000 0.285 101 V C -0.129 175.902 176.094 -0.106 0.000 1.014 101 V CA -0.515 61.741 62.300 -0.074 0.000 0.831 101 V CB 1.254 33.034 31.823 -0.071 0.000 1.000 101 V HN 0.586 nan 8.190 nan 0.000 0.433 102 L N 5.556 126.653 121.223 -0.211 0.000 2.282 102 L HA 0.585 4.928 4.340 0.005 0.000 0.288 102 L C -0.940 175.797 176.870 -0.221 0.000 1.033 102 L CA -0.498 54.272 54.840 -0.117 0.000 0.807 102 L CB 0.991 42.968 42.059 -0.137 0.000 1.209 102 L HN 0.494 nan 8.230 nan 0.000 0.423 103 Y N 1.877 122.250 120.300 0.121 0.000 2.409 103 Y HA 0.770 5.322 4.550 0.004 0.000 0.339 103 Y C 0.317 176.450 175.900 0.389 0.000 1.033 103 Y CA -0.557 57.687 58.100 0.240 0.000 1.094 103 Y CB 2.070 40.761 38.460 0.385 0.000 1.210 103 Y HN 0.650 nan 8.280 nan 0.000 0.456 104 A N 1.932 125.061 122.820 0.516 0.000 2.593 104 A HA 0.625 4.948 4.320 0.005 0.000 0.290 104 A C -0.316 177.480 177.584 0.354 0.000 1.126 104 A CA -0.948 51.375 52.037 0.476 0.000 0.695 104 A CB 1.653 20.805 19.000 0.254 0.000 1.290 104 A HN 0.791 nan 8.150 nan 0.000 0.414 105 K N -0.454 120.118 120.400 0.287 0.000 2.358 105 K HA 0.209 4.532 4.320 0.005 0.000 0.200 105 K C -0.280 176.506 176.600 0.311 0.000 1.030 105 K CA 0.452 56.875 56.287 0.226 0.000 1.097 105 K CB 0.445 33.010 32.500 0.107 0.000 0.862 105 K HN 0.538 nan 8.250 nan 0.000 0.534 106 R N -0.298 120.278 120.500 0.127 0.000 2.564 106 R HA 0.137 4.480 4.340 0.005 0.000 0.284 106 R C 0.001 175.972 176.300 -0.548 0.000 1.031 106 R CA -0.434 55.543 56.100 -0.204 0.000 0.904 106 R CB 0.860 31.127 30.300 -0.054 0.000 1.199 106 R HN -0.080 nan 8.270 nan 0.000 0.443 107 F N 2.646 121.816 119.950 -1.301 0.000 2.115 107 F HA -0.253 4.277 4.527 0.005 0.000 0.300 107 F C 1.410 177.000 175.800 -0.350 0.000 1.092 107 F CA 2.055 59.538 58.000 -0.861 0.000 1.245 107 F CB 0.337 38.977 39.000 -0.600 0.000 0.995 107 F HN 0.608 nan 8.300 nan 0.000 0.481 108 E N 0.073 120.134 120.200 -0.232 0.000 2.333 108 E HA -0.157 4.196 4.350 0.005 0.000 0.198 108 E C 1.396 177.893 176.600 -0.171 0.000 1.007 108 E CA 1.197 57.475 56.400 -0.203 0.000 0.845 108 E CB -0.442 29.225 29.700 -0.056 0.000 0.766 108 E HN 0.479 nan 8.360 nan 0.000 0.507 109 D N -0.312 120.013 120.400 -0.124 0.000 2.328 109 D HA 0.066 4.709 4.640 0.005 0.000 0.226 109 D C 0.036 176.462 176.300 0.210 0.000 1.066 109 D CA 0.282 54.300 54.000 0.029 0.000 0.861 109 D CB 0.311 41.147 40.800 0.060 0.000 0.912 109 D HN 0.175 nan 8.370 nan 0.000 0.521 110 L N 1.430 122.628 121.223 -0.042 0.000 2.333 110 L HA 0.389 4.732 4.340 0.005 0.000 0.269 110 L C -2.286 174.299 176.870 -0.476 0.000 1.010 110 L CA -2.097 52.609 54.840 -0.223 0.000 0.818 110 L CB 2.331 44.175 42.059 -0.358 0.000 1.306 110 L HN -0.273 nan 8.230 nan 0.000 0.430 111 P HA 0.201 nan 4.420 nan 0.000 0.281 111 P C -0.837 176.026 177.300 -0.728 0.000 1.252 111 P CA -0.025 62.371 63.100 -1.173 0.000 0.778 111 P CB 1.070 31.765 31.700 -1.674 0.000 0.895 112 I N 4.751 124.976 120.570 -0.575 0.000 2.291 112 I HA 0.213 4.386 4.170 0.005 0.000 0.290 112 I C 0.509 176.354 176.117 -0.453 0.000 1.050 112 I CA -0.741 60.196 61.300 -0.606 0.000 1.245 112 I CB 0.745 38.394 38.000 -0.584 0.000 1.405 112 I HN 0.117 nan 8.210 nan 0.000 0.478 113 I N 7.102 127.458 120.570 -0.357 0.000 2.281 113 I HA 0.105 4.278 4.170 0.005 0.000 0.293 113 I C 1.058 177.104 176.117 -0.119 0.000 1.085 113 I CA -0.052 61.137 61.300 -0.186 0.000 1.257 113 I CB 0.349 38.275 38.000 -0.124 0.000 1.430 113 I HN 0.589 nan 8.210 nan 0.000 0.489 114 H N 5.231 124.259 119.070 -0.070 0.000 2.520 114 H HA 0.225 4.784 4.556 0.005 0.000 0.279 114 H C 0.780 176.059 175.328 -0.080 0.000 0.990 114 H CA 0.421 56.354 56.048 -0.192 0.000 1.288 114 H CB 0.770 30.232 29.762 -0.500 0.000 1.446 114 H HN 0.466 nan 8.280 nan 0.000 0.538 115 R N 0.430 120.954 120.500 0.039 0.000 2.621 115 R HA 0.562 4.905 4.340 0.005 0.000 0.284 115 R C -1.256 174.984 176.300 -0.099 0.000 0.998 115 R CA -0.675 55.402 56.100 -0.038 0.000 0.895 115 R CB 1.673 31.954 30.300 -0.032 0.000 1.195 115 R HN 0.049 nan 8.270 nan 0.000 0.450 116 A N 1.776 124.459 122.820 -0.230 0.000 2.366 116 A HA 0.559 4.882 4.320 0.005 0.000 0.272 116 A C 0.986 178.407 177.584 -0.272 0.000 1.135 116 A CA 0.565 52.495 52.037 -0.179 0.000 0.804 116 A CB 0.658 19.491 19.000 -0.278 0.000 1.064 116 A HN 1.148 nan 8.150 nan 0.000 0.499 117 G N 1.851 110.552 108.800 -0.166 0.000 2.380 117 G HA2 -0.143 3.820 3.960 0.005 0.000 0.197 117 G HA3 -0.143 3.820 3.960 0.005 0.000 0.197 117 G C -0.009 174.853 174.900 -0.064 0.000 1.001 117 G CA 0.110 44.941 45.100 -0.449 0.000 0.668 117 G HN 0.703 nan 8.290 nan 0.000 0.483 118 D N 0.427 120.844 120.400 0.029 0.000 2.371 118 D HA 0.510 5.153 4.640 0.005 0.000 0.242 118 D C 0.639 177.065 176.300 0.211 0.000 1.218 118 D CA 0.312 54.406 54.000 0.156 0.000 0.945 118 D CB 1.107 42.051 40.800 0.240 0.000 1.137 118 D HN 0.297 nan 8.370 nan 0.000 0.464 119 I N 1.148 121.881 120.570 0.271 0.000 2.412 119 I HA 0.363 4.536 4.170 0.005 0.000 0.296 119 I C -0.014 176.254 176.117 0.251 0.000 0.987 119 I CA -0.697 60.763 61.300 0.267 0.000 1.180 119 I CB 1.943 40.114 38.000 0.286 0.000 1.340 119 I HN 0.104 nan 8.210 nan 0.000 0.455 120 I N 6.050 126.719 120.570 0.165 0.000 2.465 120 I HA 0.447 4.620 4.170 0.005 0.000 0.291 120 I C -0.643 175.430 176.117 -0.074 0.000 1.014 120 I CA -0.663 60.681 61.300 0.074 0.000 1.093 120 I CB 1.433 39.444 38.000 0.018 0.000 1.267 120 I HN 0.611 nan 8.210 nan 0.000 0.431 121 R N 6.848 127.218 120.500 -0.216 0.000 2.338 121 R HA 0.686 5.029 4.340 0.005 0.000 0.317 121 R C -1.936 174.050 176.300 -0.524 0.000 0.968 121 R CA -0.500 55.213 56.100 -0.644 0.000 0.849 121 R CB 1.719 31.457 30.300 -0.936 0.000 1.128 121 R HN 0.506 nan 8.270 nan 0.000 0.448 122 V N 4.206 123.701 119.914 -0.700 0.000 2.604 122 V HA 0.365 4.488 4.120 0.005 0.000 0.305 122 V C -0.628 175.266 176.094 -0.333 0.000 1.043 122 V CA -0.740 61.212 62.300 -0.580 0.000 0.888 122 V CB 1.807 33.131 31.823 -0.832 0.000 0.995 122 V HN 0.851 nan 8.190 nan 0.000 0.429 123 H N 3.907 122.888 119.070 -0.148 0.000 2.469 123 H HA 0.567 5.126 4.556 0.004 0.000 0.342 123 H C -0.171 175.259 175.328 0.170 0.000 1.115 123 H CA -0.994 55.055 56.048 0.001 0.000 1.204 123 H CB 1.053 30.671 29.762 -0.240 0.000 1.492 123 H HN 0.560 nan 8.280 nan 0.000 0.499 124 R N 0.988 121.846 120.500 0.597 0.000 3.152 124 R HA -0.154 4.189 4.340 0.005 0.000 0.252 124 R C -1.200 175.222 176.300 0.203 0.000 0.930 124 R CA 0.335 56.626 56.100 0.318 0.000 0.642 124 R CB -1.316 29.114 30.300 0.216 0.000 1.205 124 R HN 0.596 nan 8.270 nan 0.000 0.452 125 A N 0.710 123.657 122.820 0.213 0.000 2.340 125 A HA 0.690 5.013 4.320 0.005 0.000 0.331 125 A C 0.456 178.195 177.584 0.259 0.000 1.140 125 A CA -0.183 52.014 52.037 0.267 0.000 0.801 125 A CB 1.369 20.611 19.000 0.404 0.000 1.234 125 A HN 0.333 nan 8.150 nan 0.000 0.469 126 T N -0.030 114.651 114.554 0.213 0.000 2.794 126 T HA 0.563 4.916 4.350 0.005 0.000 0.280 126 T C -0.557 174.190 174.700 0.078 0.000 0.987 126 T CA -0.507 61.668 62.100 0.125 0.000 0.993 126 T CB 0.853 69.766 68.868 0.075 0.000 0.939 126 T HN 0.840 nan 8.240 nan 0.000 0.449 127 L N 3.945 125.146 121.223 -0.037 0.000 2.295 127 L HA 0.780 5.123 4.340 0.005 0.000 0.285 127 L C 0.010 176.771 176.870 -0.182 0.000 1.035 127 L CA -0.423 54.248 54.840 -0.283 0.000 0.806 127 L CB 1.008 42.756 42.059 -0.518 0.000 1.214 127 L HN 1.018 nan 8.230 nan 0.000 0.426 128 R N 3.548 123.942 120.500 -0.176 0.000 2.781 128 R HA 0.657 5.000 4.340 0.005 0.000 0.269 128 R C -1.905 174.358 176.300 -0.063 0.000 1.025 128 R CA -1.063 54.988 56.100 -0.082 0.000 0.914 128 R CB 0.914 31.204 30.300 -0.016 0.000 1.236 128 R HN 0.469 nan 8.270 nan 0.000 0.465 129 L N 2.216 123.430 121.223 -0.016 0.000 2.264 129 L HA 0.384 4.727 4.340 0.005 0.000 0.289 129 L C -1.252 175.676 176.870 0.097 0.000 1.044 129 L CA -0.393 54.452 54.840 0.009 0.000 0.807 129 L CB 0.773 42.820 42.059 -0.020 0.000 1.192 129 L HN 0.591 nan 8.230 nan 0.000 0.425 130 Y N 5.043 125.327 120.300 -0.027 0.000 2.338 130 Y HA 0.338 4.890 4.550 0.004 0.000 0.328 130 Y C 0.314 176.212 175.900 -0.003 0.000 0.965 130 Y CA -1.085 57.013 58.100 -0.002 0.000 1.208 130 Y CB 0.512 38.985 38.460 0.021 0.000 1.132 130 Y HN 0.721 nan 8.280 nan 0.000 0.469 131 N N 4.566 123.023 118.700 -0.405 0.000 2.699 131 N HA -0.215 4.528 4.740 0.005 0.000 0.256 131 N C 1.062 176.478 175.510 -0.156 0.000 0.993 131 N CA 1.662 54.512 53.050 -0.333 0.000 0.759 131 N CB -1.123 37.071 38.487 -0.489 0.000 0.906 131 N HN 1.309 nan 8.380 nan 0.000 0.541 132 G N -1.372 107.367 108.800 -0.101 0.000 2.212 132 G HA2 -0.346 3.617 3.960 0.005 0.000 0.266 132 G HA3 -0.346 3.617 3.960 0.005 0.000 0.266 132 G C -0.076 174.789 174.900 -0.059 0.000 0.978 132 G CA 0.701 45.758 45.100 -0.072 0.000 0.632 132 G HN 0.544 nan 8.290 nan 0.000 0.537 133 Q N -0.218 119.565 119.800 -0.029 0.000 2.266 133 Q HA 0.496 4.839 4.340 0.005 0.000 0.261 133 Q C 0.093 176.096 176.000 0.005 0.000 0.985 133 Q CA -0.876 54.917 55.803 -0.017 0.000 0.873 133 Q CB 1.285 30.033 28.738 0.017 0.000 1.306 133 Q HN 0.377 nan 8.270 nan 0.000 0.447 134 R N 1.976 122.459 120.500 -0.028 0.000 2.288 134 R HA 0.042 4.385 4.340 0.005 0.000 0.330 134 R C -0.126 176.145 176.300 -0.048 0.000 1.069 134 R CA 0.169 56.217 56.100 -0.087 0.000 0.941 134 R CB 0.429 30.673 30.300 -0.094 0.000 0.998 134 R HN 0.396 nan 8.270 nan 0.000 0.452 135 Q N 4.323 124.064 119.800 -0.100 0.000 2.333 135 Q HA 0.249 4.592 4.340 0.005 0.000 0.268 135 Q C -1.351 174.588 176.000 -0.101 0.000 1.007 135 Q CA -0.628 55.178 55.803 0.004 0.000 0.810 135 Q CB 0.852 29.632 28.738 0.070 0.000 1.264 135 Q HN 0.386 nan 8.270 nan 0.000 0.452 136 F N 2.694 122.704 119.950 0.099 0.000 2.408 136 F HA 0.420 4.949 4.527 0.002 0.000 0.344 136 F C 0.432 176.331 175.800 0.165 0.000 1.112 136 F CA -0.544 57.548 58.000 0.154 0.000 1.096 136 F CB 1.143 40.295 39.000 0.254 0.000 1.129 136 F HN 0.426 nan 8.300 nan 0.000 0.486 137 N N 2.233 121.118 118.700 0.308 0.000 2.342 137 N HA 0.706 5.449 4.740 0.005 0.000 0.293 137 N C -1.274 174.398 175.510 0.271 0.000 1.026 137 N CA -0.539 52.682 53.050 0.285 0.000 0.857 137 N CB 2.236 40.859 38.487 0.228 0.000 1.256 137 N HN 0.634 nan 8.380 nan 0.000 0.484 138 A N 2.176 125.164 122.820 0.280 0.000 2.375 138 A HA 0.407 4.730 4.320 0.005 0.000 0.295 138 A C -0.981 176.717 177.584 0.191 0.000 1.066 138 A CA -0.875 51.283 52.037 0.203 0.000 0.722 138 A CB 0.604 19.709 19.000 0.174 0.000 1.206 138 A HN 0.519 nan 8.150 nan 0.000 0.435 139 N N 2.613 121.329 118.700 0.027 0.000 2.469 139 N HA 0.225 4.968 4.740 0.005 0.000 0.239 139 N C 1.168 176.523 175.510 -0.257 0.000 1.053 139 N CA -0.254 52.633 53.050 -0.271 0.000 0.937 139 N CB 1.549 39.550 38.487 -0.810 0.000 1.163 139 N HN 0.354 nan 8.380 nan 0.000 0.509 140 V N 1.609 121.513 119.914 -0.016 0.000 2.809 140 V HA -0.187 3.936 4.120 0.005 0.000 0.256 140 V C 1.578 177.708 176.094 0.061 0.000 1.080 140 V CA 1.213 63.551 62.300 0.063 0.000 1.102 140 V CB -0.939 31.005 31.823 0.201 0.000 0.705 140 V HN 0.635 nan 8.190 nan 0.000 0.475 141 F N -1.342 118.707 119.950 0.166 0.000 2.699 141 F HA 0.085 4.615 4.527 0.006 0.000 0.298 141 F C 1.764 177.683 175.800 0.199 0.000 1.154 141 F CA 0.627 58.718 58.000 0.152 0.000 1.457 141 F CB -0.694 38.397 39.000 0.151 0.000 1.106 141 F HN 0.208 nan 8.300 nan 0.000 0.585 142 Y N 1.597 121.724 120.300 -0.290 0.000 3.031 142 Y HA 0.237 4.789 4.550 0.004 0.000 0.193 142 Y C 2.068 177.922 175.900 -0.076 0.000 0.940 142 Y CA 0.874 58.880 58.100 -0.156 0.000 1.653 142 Y CB -0.218 38.069 38.460 -0.287 0.000 1.333 142 Y HN -0.019 nan 8.280 nan 0.000 0.451 143 S N -1.129 114.248 115.700 -0.538 0.000 2.728 143 S HA 0.353 4.826 4.470 0.005 0.000 0.257 143 S C 0.193 174.687 174.600 -0.178 0.000 1.060 143 S CA -0.184 57.709 58.200 -0.510 0.000 1.126 143 S CB -0.221 62.513 63.200 -0.776 0.000 1.099 143 S HN 0.158 nan 8.310 nan 0.000 0.617 144 S N 2.682 118.333 115.700 -0.081 0.000 2.603 144 S HA 0.717 5.190 4.470 0.005 0.000 0.268 144 S C 0.138 174.740 174.600 0.003 0.000 1.317 144 S CA -0.141 58.068 58.200 0.014 0.000 1.012 144 S CB 1.223 64.458 63.200 0.059 0.000 0.926 144 S HN 0.815 nan 8.310 nan 0.000 0.539 145 S N 1.069 116.777 115.700 0.014 0.000 2.638 145 S HA 0.828 5.301 4.470 0.005 0.000 0.274 145 S C -1.627 172.925 174.600 -0.079 0.000 1.157 145 S CA -1.093 57.051 58.200 -0.094 0.000 0.826 145 S CB 1.474 64.582 63.200 -0.153 0.000 1.139 145 S HN 0.965 nan 8.310 nan 0.000 0.474 146 W N -0.274 120.909 121.300 -0.196 0.000 3.118 146 W HA 0.828 5.490 4.660 0.004 0.000 0.328 146 W C -1.660 174.713 176.519 -0.243 0.000 1.239 146 W CA -1.119 56.069 57.345 -0.262 0.000 1.176 146 W CB 1.208 30.539 29.460 -0.215 0.000 1.433 146 W HN 1.237 nan 8.180 nan 0.000 0.562 147 A N 2.697 125.560 122.820 0.071 0.000 2.459 147 A HA 0.708 5.031 4.320 0.005 0.000 0.296 147 A C -1.825 175.719 177.584 -0.067 0.000 1.039 147 A CA -0.869 51.104 52.037 -0.107 0.000 0.698 147 A CB 1.466 20.274 19.000 -0.319 0.000 1.261 147 A HN 0.637 nan 8.150 nan 0.000 0.405 148 L N 2.005 123.050 121.223 -0.296 0.000 2.295 148 L HA 0.624 4.967 4.340 0.005 0.000 0.285 148 L C -1.190 175.201 176.870 -0.799 0.000 1.035 148 L CA -0.315 54.228 54.840 -0.495 0.000 0.806 148 L CB 1.102 42.671 42.059 -0.817 0.000 1.214 148 L HN 0.661 nan 8.230 nan 0.000 0.426 149 F N 0.673 120.561 119.950 -0.104 0.000 2.495 149 F HA 0.331 4.862 4.527 0.007 0.000 0.327 149 F C 0.629 176.665 175.800 0.392 0.000 1.103 149 F CA -0.594 57.492 58.000 0.143 0.000 0.949 149 F CB 2.072 41.148 39.000 0.127 0.000 1.142 149 F HN 0.319 nan 8.300 nan 0.000 0.457 150 S N 1.121 117.195 115.700 0.623 0.000 2.528 150 S HA 0.173 4.646 4.470 0.005 0.000 0.277 150 S C 0.877 175.618 174.600 0.236 0.000 1.297 150 S CA -0.328 58.087 58.200 0.360 0.000 1.052 150 S CB 0.783 64.076 63.200 0.154 0.000 0.917 150 S HN 0.747 nan 8.310 nan 0.000 0.492 151 T N 3.913 118.561 114.554 0.157 0.000 2.937 151 T HA 0.058 4.411 4.350 0.005 0.000 0.260 151 T C 0.357 175.093 174.700 0.059 0.000 1.051 151 T CA 0.648 62.812 62.100 0.108 0.000 1.141 151 T CB -0.173 68.736 68.868 0.068 0.000 0.879 151 T HN 0.604 nan 8.240 nan 0.000 0.459 152 D N 0.631 121.046 120.400 0.025 0.000 2.423 152 D HA 0.266 4.909 4.640 0.005 0.000 0.255 152 D C 1.217 177.527 176.300 0.017 0.000 1.174 152 D CA -0.348 53.655 54.000 0.005 0.000 1.008 152 D CB 0.853 41.639 40.800 -0.024 0.000 1.101 152 D HN 0.005 nan 8.370 nan 0.000 0.516 153 K N 0.133 120.539 120.400 0.010 0.000 2.020 153 K HA -0.136 4.187 4.320 0.005 0.000 0.212 153 K C 0.570 177.175 176.600 0.008 0.000 1.050 153 K CA 1.379 57.676 56.287 0.016 0.000 0.929 153 K CB 0.096 32.601 32.500 0.008 0.000 0.714 153 K HN 0.229 nan 8.250 nan 0.000 0.443 154 R N 0.420 120.907 120.500 -0.021 0.000 2.732 154 R HA 0.212 4.555 4.340 0.005 0.000 0.278 154 R C -0.172 176.055 176.300 -0.122 0.000 0.976 154 R CA -0.550 55.520 56.100 -0.050 0.000 0.963 154 R CB 1.903 32.175 30.300 -0.047 0.000 1.150 154 R HN 0.103 nan 8.270 nan 0.000 0.478 155 S N -0.112 115.457 115.700 -0.218 0.000 2.634 155 S HA 0.089 4.562 4.470 0.005 0.000 0.261 155 S C 1.385 175.787 174.600 -0.329 0.000 1.271 155 S CA -0.887 57.016 58.200 -0.494 0.000 0.985 155 S CB 0.966 63.615 63.200 -0.919 0.000 0.968 155 S HN 0.314 nan 8.310 nan 0.000 0.568 156 V N 1.350 121.052 119.914 -0.353 0.000 2.255 156 V HA -0.192 3.931 4.120 0.005 0.000 0.247 156 V C 2.857 178.873 176.094 -0.130 0.000 1.051 156 V CA 2.600 64.794 62.300 -0.175 0.000 1.018 156 V CB -1.698 30.046 31.823 -0.131 0.000 0.641 156 V HN 1.042 nan 8.190 nan 0.000 0.445 157 T N -0.727 113.747 114.554 -0.132 0.000 2.759 157 T HA -0.286 4.066 4.350 0.005 0.000 0.269 157 T C 1.921 176.587 174.700 -0.056 0.000 1.042 157 T CA 1.755 63.820 62.100 -0.060 0.000 1.140 157 T CB -0.274 68.586 68.868 -0.013 0.000 0.864 157 T HN 0.548 nan 8.240 nan 0.000 0.455 158 Q N 0.209 119.957 119.800 -0.086 0.000 2.224 158 Q HA -0.055 4.288 4.340 0.005 0.000 0.203 158 Q C 2.323 178.296 176.000 -0.045 0.000 0.970 158 Q CA 1.003 56.773 55.803 -0.055 0.000 0.865 158 Q CB 0.001 28.702 28.738 -0.061 0.000 0.922 158 Q HN 0.612 nan 8.270 nan 0.000 0.445 159 E N 0.325 120.491 120.200 -0.057 0.000 2.107 159 E HA -0.116 4.237 4.350 0.005 0.000 0.191 159 E C 1.880 178.465 176.600 -0.025 0.000 0.982 159 E CA 0.648 57.026 56.400 -0.038 0.000 0.809 159 E CB 0.077 29.752 29.700 -0.041 0.000 0.756 159 E HN 0.345 nan 8.360 nan 0.000 0.459 160 I N 1.713 122.268 120.570 -0.025 0.000 2.226 160 I HA -0.241 3.932 4.170 0.005 0.000 0.245 160 I C 1.560 177.673 176.117 -0.008 0.000 1.100 160 I CA 0.884 62.177 61.300 -0.013 0.000 1.374 160 I CB -0.169 37.825 38.000 -0.011 0.000 1.057 160 I HN 0.080 nan 8.210 nan 0.000 0.413 161 N N 0.938 119.632 118.700 -0.010 0.000 2.336 161 N HA -0.055 4.688 4.740 0.005 0.000 0.189 161 N C 0.098 175.604 175.510 -0.006 0.000 1.113 161 N CA 0.209 53.255 53.050 -0.005 0.000 0.858 161 N CB -0.210 38.275 38.487 -0.003 0.000 0.970 161 N HN 0.247 nan 8.380 nan 0.000 0.471 162 N N 1.478 120.172 118.700 -0.010 0.000 2.708 162 N HA -0.203 4.540 4.740 0.005 0.000 0.255 162 N C -1.191 174.315 175.510 -0.006 0.000 1.046 162 N CA 0.592 53.636 53.050 -0.009 0.000 0.715 162 N CB -1.101 37.382 38.487 -0.006 0.000 0.895 162 N HN 0.388 nan 8.380 nan 0.000 0.545 163 Q N -0.158 119.638 119.800 -0.007 0.000 2.297 163 Q HA 0.500 4.843 4.340 0.005 0.000 0.268 163 Q C -0.864 175.135 176.000 -0.001 0.000 1.045 163 Q CA -0.968 54.834 55.803 -0.002 0.000 0.861 163 Q CB 1.328 30.066 28.738 -0.000 0.000 1.344 163 Q HN 0.239 nan 8.270 nan 0.000 0.452 164 D N 0.484 120.887 120.400 0.005 0.000 2.229 164 D HA 0.395 5.038 4.640 0.005 0.000 0.249 164 D C -0.785 175.526 176.300 0.018 0.000 1.027 164 D CA -0.295 53.711 54.000 0.010 0.000 0.923 164 D CB 1.553 42.360 40.800 0.012 0.000 1.174 164 D HN 0.608 nan 8.370 nan 0.000 0.443 165 A N 1.609 124.444 122.820 0.025 0.000 2.409 165 A HA 0.187 4.510 4.320 0.005 0.000 0.262 165 A C 1.519 179.130 177.584 0.046 0.000 1.113 165 A CA -0.473 51.590 52.037 0.043 0.000 0.790 165 A CB 0.448 19.482 19.000 0.057 0.000 1.046 165 A HN 0.456 nan 8.150 nan 0.000 0.496 166 V N 2.305 122.250 119.914 0.051 0.000 2.317 166 V HA -0.161 3.962 4.120 0.005 0.000 0.251 166 V C 1.325 177.448 176.094 0.048 0.000 1.065 166 V CA 2.466 64.794 62.300 0.046 0.000 1.049 166 V CB -1.097 30.756 31.823 0.049 0.000 0.651 166 V HN 1.323 nan 8.190 nan 0.000 0.450 167 S N -2.424 113.314 115.700 0.063 0.000 2.597 167 S HA 0.206 4.679 4.470 0.005 0.000 0.274 167 S C -0.466 174.190 174.600 0.092 0.000 1.132 167 S CA -0.393 57.846 58.200 0.066 0.000 0.835 167 S CB 1.260 64.496 63.200 0.059 0.000 1.092 167 S HN 0.199 nan 8.310 nan 0.000 0.457 168 D N 1.246 121.697 120.400 0.086 0.000 2.378 168 D HA 0.065 4.708 4.640 0.005 0.000 0.227 168 D C 1.001 177.390 176.300 0.148 0.000 1.012 168 D CA 0.964 55.029 54.000 0.108 0.000 0.905 168 D CB 0.172 41.016 40.800 0.073 0.000 0.895 168 D HN 0.612 nan 8.370 nan 0.000 0.532 169 T N -0.407 114.237 114.554 0.151 0.000 3.084 169 T HA 0.060 4.412 4.350 0.005 0.000 0.270 169 T C 0.163 175.029 174.700 0.276 0.000 1.008 169 T CA -0.129 62.090 62.100 0.197 0.000 0.900 169 T CB 0.199 69.130 68.868 0.104 0.000 1.084 169 T HN -0.134 nan 8.240 nan 0.000 0.538 170 T N 4.593 119.269 114.554 0.203 0.000 2.799 170 T HA 0.509 4.862 4.350 0.005 0.000 0.286 170 T C -2.768 171.911 174.700 -0.034 0.000 0.973 170 T CA -1.143 61.014 62.100 0.095 0.000 1.035 170 T CB 1.545 70.456 68.868 0.073 0.000 0.932 170 T HN 0.102 nan 8.240 nan 0.000 0.469 171 P HA 0.204 nan 4.420 nan 0.000 0.282 171 P C 0.395 177.565 177.300 -0.216 0.000 1.262 171 P CA -0.658 62.004 63.100 -0.730 0.000 0.773 171 P CB 0.195 31.392 31.700 -0.837 0.000 0.879 172 F N 0.644 120.499 119.950 -0.158 0.000 2.748 172 F HA 0.309 4.839 4.527 0.005 0.000 0.299 172 F C 0.457 176.220 175.800 -0.063 0.000 1.154 172 F CA -0.173 57.792 58.000 -0.059 0.000 1.446 172 F CB -0.047 38.933 39.000 -0.032 0.000 1.112 172 F HN 0.218 nan 8.300 nan 0.000 0.584 173 S N -0.053 115.392 115.700 -0.424 0.000 2.556 173 S HA 0.626 5.099 4.470 0.005 0.000 0.280 173 S C -1.440 172.967 174.600 -0.322 0.000 1.141 173 S CA -0.839 57.157 58.200 -0.338 0.000 0.883 173 S CB 0.658 63.762 63.200 -0.160 0.000 1.103 173 S HN 0.489 nan 8.310 nan 0.000 0.453 174 F N 0.441 120.017 119.950 -0.624 0.000 2.744 174 F HA 0.733 5.263 4.527 0.005 0.000 0.311 174 F C -0.422 174.607 175.800 -1.285 0.000 1.144 174 F CA -0.848 56.458 58.000 -1.157 0.000 0.938 174 F CB 0.613 39.175 39.000 -0.731 0.000 1.292 174 F HN 0.499 nan 8.300 nan 0.000 0.444 175 S N 1.180 116.009 115.700 -1.452 0.000 2.632 175 S HA 0.720 5.193 4.470 0.005 0.000 0.271 175 S C -0.038 174.350 174.600 -0.353 0.000 1.260 175 S CA 0.043 57.704 58.200 -0.898 0.000 1.010 175 S CB 1.083 63.702 63.200 -0.968 0.000 0.965 175 S HN 2.599 nan 8.310 nan 0.000 0.534 176 S N 0.600 116.163 115.700 -0.229 0.000 3.832 176 S HA -0.139 4.334 4.470 0.005 0.000 0.719 176 S C 0.412 174.978 174.600 -0.056 0.000 1.382 176 S CA 0.177 58.314 58.200 -0.105 0.000 1.406 176 S CB -1.042 62.113 63.200 -0.075 0.000 0.425 176 S HN 0.866 nan 8.310 nan 0.000 0.834 177 K N 1.255 121.614 120.400 -0.068 0.000 2.283 177 K HA 0.069 4.391 4.320 0.005 0.000 0.202 177 K C 0.993 177.357 176.600 -0.393 0.000 1.048 177 K CA 1.638 57.791 56.287 -0.224 0.000 0.948 177 K CB -0.482 31.860 32.500 -0.264 0.000 0.742 177 K HN 0.769 nan 8.250 nan 0.000 0.458 178 H N -1.428 117.680 119.070 0.063 0.000 2.894 178 H HA 0.611 5.170 4.556 0.005 0.000 0.368 178 H C -1.012 174.077 175.328 -0.399 0.000 1.181 178 H CA -1.000 54.988 56.048 -0.100 0.000 1.146 178 H CB 2.244 31.943 29.762 -0.104 0.000 1.839 178 H HN -0.042 nan 8.280 nan 0.000 0.557 179 A N 1.268 123.754 122.820 -0.557 0.000 2.437 179 A HA 0.527 4.850 4.320 0.005 0.000 0.293 179 A C -0.830 176.524 177.584 -0.383 0.000 1.038 179 A CA -0.600 51.022 52.037 -0.692 0.000 0.708 179 A CB 1.439 19.567 19.000 -1.453 0.000 1.251 179 A HN 0.549 nan 8.150 nan 0.000 0.409 180 T N 2.522 116.944 114.554 -0.219 0.000 2.807 180 T HA 0.604 4.956 4.350 0.005 0.000 0.279 180 T C -0.582 174.094 174.700 -0.041 0.000 0.993 180 T CA -0.112 61.923 62.100 -0.108 0.000 0.970 180 T CB 1.089 69.921 68.868 -0.059 0.000 0.950 180 T HN 0.680 nan 8.240 nan 0.000 0.441 181 I N 2.634 123.203 120.570 -0.001 0.000 2.418 181 I HA 0.442 4.615 4.170 0.005 0.000 0.287 181 I C -0.394 175.754 176.117 0.052 0.000 1.008 181 I CA -0.662 60.672 61.300 0.057 0.000 1.104 181 I CB 1.045 39.105 38.000 0.100 0.000 1.264 181 I HN 0.418 nan 8.210 nan 0.000 0.438 182 E N 6.186 126.434 120.200 0.078 0.000 2.318 182 E HA 0.116 4.469 4.350 0.005 0.000 0.265 182 E C 0.410 177.036 176.600 0.044 0.000 1.069 182 E CA -0.361 56.080 56.400 0.068 0.000 0.893 182 E CB 1.392 31.155 29.700 0.105 0.000 1.076 182 E HN 0.576 nan 8.360 nan 0.000 0.414 183 K N 2.045 122.464 120.400 0.031 0.000 2.063 183 K HA -0.184 4.139 4.320 0.005 0.000 0.208 183 K C 1.237 177.841 176.600 0.006 0.000 1.048 183 K CA 1.602 57.898 56.287 0.014 0.000 0.928 183 K CB -0.023 32.484 32.500 0.013 0.000 0.713 183 K HN 0.454 nan 8.250 nan 0.000 0.442 184 N N 0.512 119.227 118.700 0.025 0.000 2.453 184 N HA -0.183 4.560 4.740 0.005 0.000 0.183 184 N C 1.029 176.536 175.510 -0.005 0.000 1.041 184 N CA 1.111 54.174 53.050 0.022 0.000 0.900 184 N CB -0.156 38.364 38.487 0.055 0.000 0.961 184 N HN 0.408 nan 8.380 nan 0.000 0.443 185 E N 0.675 120.869 120.200 -0.010 0.000 2.158 185 E HA 0.056 4.409 4.350 0.005 0.000 0.191 185 E C 2.016 178.472 176.600 -0.239 0.000 0.982 185 E CA 0.344 56.672 56.400 -0.121 0.000 0.823 185 E CB -0.014 29.658 29.700 -0.046 0.000 0.766 185 E HN 0.368 nan 8.360 nan 0.000 0.468 186 I N 1.394 121.881 120.570 -0.138 0.000 2.113 186 I HA -0.377 3.796 4.170 0.005 0.000 0.242 186 I C 2.753 178.770 176.117 -0.167 0.000 1.064 186 I CA 1.647 62.864 61.300 -0.137 0.000 1.320 186 I CB -0.715 37.247 38.000 -0.064 0.000 1.028 186 I HN 0.166 nan 8.210 nan 0.000 0.406 187 S N 1.387 117.007 115.700 -0.134 0.000 2.370 187 S HA -0.174 4.299 4.470 0.005 0.000 0.226 187 S C 2.012 176.499 174.600 -0.189 0.000 1.033 187 S CA 1.218 59.345 58.200 -0.122 0.000 1.011 187 S CB -0.867 62.285 63.200 -0.080 0.000 0.852 187 S HN 0.442 nan 8.310 nan 0.000 0.457 188 I N 0.971 121.371 120.570 -0.284 0.000 2.127 188 I HA -0.155 4.018 4.170 0.005 0.000 0.241 188 I C 2.610 178.404 176.117 -0.537 0.000 1.075 188 I CA 1.456 62.501 61.300 -0.426 0.000 1.334 188 I CB -0.554 37.065 38.000 -0.636 0.000 1.040 188 I HN 0.323 nan 8.210 nan 0.000 0.405 189 L N 0.606 121.430 121.223 -0.665 0.000 1.994 189 L HA -0.224 4.119 4.340 0.005 0.000 0.208 189 L C 2.601 179.324 176.870 -0.244 0.000 1.071 189 L CA 1.873 56.380 54.840 -0.555 0.000 0.745 189 L CB -0.798 40.925 42.059 -0.561 0.000 0.892 189 L HN 0.205 nan 8.230 nan 0.000 0.431 190 Q N -0.186 119.508 119.800 -0.177 0.000 2.124 190 Q HA -0.175 4.168 4.340 0.005 0.000 0.202 190 Q C 2.085 178.060 176.000 -0.041 0.000 0.977 190 Q CA 1.531 57.289 55.803 -0.075 0.000 0.850 190 Q CB -0.700 28.004 28.738 -0.057 0.000 0.901 190 Q HN 0.625 nan 8.270 nan 0.000 0.429 191 N N 0.639 119.298 118.700 -0.069 0.000 2.171 191 N HA -0.106 4.637 4.740 0.005 0.000 0.184 191 N C 1.845 177.379 175.510 0.041 0.000 1.021 191 N CA 0.516 53.556 53.050 -0.017 0.000 0.854 191 N CB -0.295 38.163 38.487 -0.049 0.000 0.994 191 N HN 0.128 nan 8.380 nan 0.000 0.426 192 L N 1.876 123.088 121.223 -0.018 0.000 2.083 192 L HA -0.065 4.278 4.340 0.005 0.000 0.209 192 L C 2.284 179.278 176.870 0.206 0.000 1.083 192 L CA 1.440 56.323 54.840 0.072 0.000 0.752 192 L CB -0.338 41.708 42.059 -0.022 0.000 0.899 192 L HN 0.026 nan 8.230 nan 0.000 0.433 193 R N -0.472 120.099 120.500 0.118 0.000 2.070 193 R HA -0.213 4.129 4.340 0.005 0.000 0.233 193 R C 2.397 178.790 176.300 0.154 0.000 1.137 193 R CA 1.896 58.078 56.100 0.137 0.000 0.945 193 R CB -0.356 29.993 30.300 0.082 0.000 0.845 193 R HN 0.342 nan 8.270 nan 0.000 0.430 194 K N -0.264 120.211 120.400 0.125 0.000 2.074 194 K HA -0.240 4.083 4.320 0.005 0.000 0.209 194 K C 1.923 178.614 176.600 0.152 0.000 1.048 194 K CA 1.905 58.259 56.287 0.112 0.000 0.926 194 K CB -0.299 32.255 32.500 0.089 0.000 0.713 194 K HN 0.265 nan 8.250 nan 0.000 0.444 195 W N 0.975 122.297 121.300 0.036 0.000 2.388 195 W HA -0.131 4.533 4.660 0.006 0.000 0.294 195 W C 1.953 178.549 176.519 0.129 0.000 1.212 195 W CA 2.036 59.405 57.345 0.040 0.000 1.271 195 W CB -0.272 29.176 29.460 -0.019 0.000 1.126 195 W HN 0.201 nan 8.180 nan 0.000 0.535 196 A N 0.688 123.730 122.820 0.369 0.000 1.902 196 A HA -0.258 4.065 4.320 0.005 0.000 0.217 196 A C 1.905 179.621 177.584 0.220 0.000 1.181 196 A CA 1.981 54.231 52.037 0.356 0.000 0.623 196 A CB -1.008 18.226 19.000 0.389 0.000 0.818 196 A HN 0.439 nan 8.150 nan 0.000 0.443 197 N N -0.415 118.355 118.700 0.116 0.000 2.188 197 N HA -0.136 4.607 4.740 0.005 0.000 0.184 197 N C 1.933 177.458 175.510 0.024 0.000 1.018 197 N CA 1.439 54.535 53.050 0.076 0.000 0.858 197 N CB -0.351 38.164 38.487 0.046 0.000 0.989 197 N HN 0.667 nan 8.380 nan 0.000 0.426 198 Q N -0.401 119.362 119.800 -0.062 0.000 2.084 198 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 198 Q C 1.792 177.707 176.000 -0.141 0.000 0.978 198 Q CA 1.201 56.932 55.803 -0.119 0.000 0.844 198 Q CB -0.214 28.420 28.738 -0.173 0.000 0.898 198 Q HN 0.390 nan 8.270 nan 0.000 0.426 199 Y N 0.166 120.173 120.300 -0.489 0.000 2.114 199 Y HA -0.237 4.318 4.550 0.008 0.000 0.284 199 Y C 1.636 177.440 175.900 -0.159 0.000 1.143 199 Y CA 1.430 59.237 58.100 -0.488 0.000 1.135 199 Y CB -0.508 37.280 38.460 -1.119 0.000 0.980 199 Y HN 0.040 nan 8.280 nan 0.000 0.499 200 F N 0.085 119.880 119.950 -0.258 0.000 2.365 200 F HA -0.120 4.410 4.527 0.005 0.000 0.300 200 F C 2.774 178.483 175.800 -0.153 0.000 1.090 200 F CA 1.423 59.280 58.000 -0.239 0.000 1.408 200 F CB -0.527 38.421 39.000 -0.087 0.000 1.060 200 F HN 0.225 nan 8.300 nan 0.000 0.534 201 S N -1.500 114.214 115.700 0.024 0.000 2.478 201 S HA -0.057 4.415 4.470 0.005 0.000 0.222 201 S C 1.670 176.207 174.600 -0.105 0.000 1.008 201 S CA 0.804 58.988 58.200 -0.027 0.000 0.928 201 S CB -0.469 62.718 63.200 -0.022 0.000 0.781 201 S HN 0.249 nan 8.310 nan 0.000 0.518 202 S N -1.156 114.439 115.700 -0.174 0.000 2.540 202 S HA 0.434 4.907 4.470 0.005 0.000 0.222 202 S C -0.231 174.044 174.600 -0.542 0.000 1.008 202 S CA -0.694 57.304 58.200 -0.336 0.000 0.939 202 S CB -0.305 62.658 63.200 -0.394 0.000 0.865 202 S HN 0.554 nan 8.310 nan 0.000 0.499 203 Y N 1.185 121.380 120.300 -0.174 0.000 2.576 203 Y HA 0.461 5.013 4.550 0.005 0.000 0.346 203 Y C 1.441 177.181 175.900 -0.267 0.000 1.018 203 Y CA -0.729 57.255 58.100 -0.192 0.000 1.050 203 Y CB 1.858 40.196 38.460 -0.203 0.000 1.280 203 Y HN 0.095 nan 8.280 nan 0.000 0.474 204 S N -0.934 114.773 115.700 0.013 0.000 2.428 204 S HA -0.098 4.375 4.470 0.005 0.000 0.230 204 S C 1.321 175.847 174.600 -0.123 0.000 1.014 204 S CA 0.904 59.078 58.200 -0.044 0.000 0.957 204 S CB -0.270 62.953 63.200 0.037 0.000 0.784 204 S HN 0.740 nan 8.310 nan 0.000 0.499 205 V N 0.309 120.096 119.914 -0.213 0.000 0.558 205 V HA -0.258 3.865 4.120 0.005 0.000 0.092 205 V C 0.511 176.600 176.094 -0.009 0.000 2.022 205 V CA 1.849 63.955 62.300 -0.325 0.000 3.478 205 V CB -1.429 29.895 31.823 -0.832 0.000 0.770 205 V HN 0.604 nan 8.190 nan 0.000 0.801 206 I N 3.234 123.859 120.570 0.090 0.000 2.243 206 I HA 0.296 4.469 4.170 0.005 0.000 0.297 206 I C 0.947 177.216 176.117 0.253 0.000 1.161 206 I CA 0.626 62.044 61.300 0.197 0.000 1.298 206 I CB -0.180 37.980 38.000 0.268 0.000 1.475 206 I HN 0.651 nan 8.210 nan 0.000 0.561 207 S N 3.199 119.035 115.700 0.225 0.000 2.600 207 S HA 0.095 4.567 4.470 0.005 0.000 0.265 207 S C 1.529 176.260 174.600 0.219 0.000 1.325 207 S CA -0.116 58.209 58.200 0.208 0.000 1.002 207 S CB 0.926 64.206 63.200 0.133 0.000 0.921 207 S HN 0.669 nan 8.310 nan 0.000 0.554 208 S N 0.549 116.277 115.700 0.046 0.000 2.420 208 S HA -0.238 4.234 4.470 0.005 0.000 0.237 208 S C 1.300 175.709 174.600 -0.318 0.000 1.023 208 S CA 1.483 59.502 58.200 -0.302 0.000 0.991 208 S CB -0.939 62.148 63.200 -0.188 0.000 0.792 208 S HN 0.891 nan 8.310 nan 0.000 0.488 209 D N 0.829 121.177 120.400 -0.085 0.000 2.363 209 D HA -0.040 4.603 4.640 0.005 0.000 0.220 209 D C 1.508 177.826 176.300 0.031 0.000 0.994 209 D CA 0.402 54.381 54.000 -0.034 0.000 0.890 209 D CB -0.328 40.486 40.800 0.024 0.000 0.906 209 D HN 0.539 nan 8.370 nan 0.000 0.530 210 M N -0.290 119.371 119.600 0.101 0.000 2.431 210 M HA 0.175 4.658 4.480 0.005 0.000 0.237 210 M C -0.583 175.915 176.300 0.331 0.000 1.130 210 M CA -0.147 55.283 55.300 0.217 0.000 1.002 210 M CB 0.048 32.800 32.600 0.253 0.000 1.524 210 M HN 0.052 nan 8.290 nan 0.000 0.482 211 Y N -3.732 116.618 120.300 0.084 0.000 2.713 211 Y HA 0.634 5.187 4.550 0.004 0.000 0.335 211 Y C -1.105 174.837 175.900 0.071 0.000 1.222 211 Y CA -1.420 56.738 58.100 0.097 0.000 1.061 211 Y CB 0.710 39.226 38.460 0.094 0.000 1.314 211 Y HN -0.261 nan 8.280 nan 0.000 0.453 212 T N 1.776 116.448 114.554 0.197 0.000 2.829 212 T HA 0.734 5.087 4.350 0.005 0.000 0.280 212 T C -0.196 174.522 174.700 0.030 0.000 0.999 212 T CA -0.349 61.748 62.100 -0.006 0.000 0.983 212 T CB 1.432 70.218 68.868 -0.137 0.000 0.968 212 T HN 0.961 nan 8.240 nan 0.000 0.446 213 A N 2.802 125.598 122.820 -0.041 0.000 2.520 213 A HA 0.308 4.631 4.320 0.005 0.000 0.245 213 A C 1.495 179.053 177.584 -0.043 0.000 1.072 213 A CA -0.255 51.785 52.037 0.006 0.000 0.761 213 A CB -0.305 18.684 19.000 -0.019 0.000 1.004 213 A HN 1.011 nan 8.150 nan 0.000 0.499 214 L N 1.697 122.928 121.223 0.013 0.000 2.187 214 L HA -0.197 4.145 4.340 0.005 0.000 0.213 214 L C 2.031 178.970 176.870 0.116 0.000 1.100 214 L CA 1.460 56.299 54.840 -0.001 0.000 0.765 214 L CB -0.458 41.664 42.059 0.105 0.000 0.904 214 L HN 0.964 nan 8.230 nan 0.000 0.437 215 N N -0.984 117.772 118.700 0.093 0.000 2.449 215 N HA -0.097 4.646 4.740 0.005 0.000 0.191 215 N C 1.008 176.523 175.510 0.009 0.000 1.161 215 N CA 0.480 53.589 53.050 0.098 0.000 0.863 215 N CB 0.144 38.670 38.487 0.066 0.000 0.980 215 N HN 0.206 nan 8.380 nan 0.000 0.458 216 K N -0.540 119.819 120.400 -0.068 0.000 2.438 216 K HA 0.343 4.666 4.320 0.005 0.000 0.206 216 K C 1.433 177.872 176.600 -0.268 0.000 1.081 216 K CA 0.372 56.574 56.287 -0.142 0.000 1.053 216 K CB 0.491 32.907 32.500 -0.141 0.000 0.908 216 K HN 0.150 nan 8.250 nan 0.000 0.556 217 A N 1.654 124.276 122.820 -0.331 0.000 1.927 217 A HA -0.278 4.045 4.320 0.005 0.000 0.220 217 A C 2.163 179.499 177.584 -0.413 0.000 1.185 217 A CA 2.033 53.707 52.037 -0.604 0.000 0.639 217 A CB -0.483 18.287 19.000 -0.383 0.000 0.820 217 A HN 0.416 nan 8.150 nan 0.000 0.451 218 Q N -0.929 118.605 119.800 -0.444 0.000 2.364 218 Q HA -0.001 4.342 4.340 0.005 0.000 0.209 218 Q C 1.797 177.589 176.000 -0.347 0.000 0.977 218 Q CA 1.072 56.437 55.803 -0.730 0.000 0.885 218 Q CB -0.283 27.927 28.738 -0.881 0.000 0.941 218 Q HN 0.652 nan 8.270 nan 0.000 0.464 219 A N -0.191 122.480 122.820 -0.247 0.000 2.208 219 A HA 0.024 4.347 4.320 0.005 0.000 0.209 219 A C 0.573 178.091 177.584 -0.111 0.000 1.161 219 A CA -0.007 51.938 52.037 -0.153 0.000 0.782 219 A CB 0.153 19.075 19.000 -0.130 0.000 0.816 219 A HN 0.272 nan 8.150 nan 0.000 0.477 220 Q N 0.151 119.873 119.800 -0.129 0.000 2.340 220 Q HA 0.177 4.520 4.340 0.005 0.000 0.249 220 Q C 0.355 176.386 176.000 0.052 0.000 0.957 220 Q CA 0.089 55.873 55.803 -0.033 0.000 0.882 220 Q CB 1.033 29.761 28.738 -0.017 0.000 1.235 220 Q HN 0.394 nan 8.270 nan 0.000 0.439 221 K N 0.461 120.903 120.400 0.071 0.000 2.116 221 K HA 0.002 4.325 4.320 0.005 0.000 0.203 221 K C 1.029 177.700 176.600 0.118 0.000 1.052 221 K CA 1.110 57.444 56.287 0.079 0.000 0.952 221 K CB 0.319 32.855 32.500 0.061 0.000 0.729 221 K HN 0.710 nan 8.250 nan 0.000 0.446 222 G N 0.850 109.743 108.800 0.154 0.000 3.291 222 G HA2 0.055 4.018 3.960 0.005 0.000 0.173 222 G HA3 0.055 4.018 3.960 0.005 0.000 0.173 222 G C -1.256 173.779 174.900 0.225 0.000 1.099 222 G CA -0.399 44.798 45.100 0.162 0.000 0.794 222 G HN 0.200 nan 8.290 nan 0.000 0.651 223 D N -0.218 120.265 120.400 0.139 0.000 2.354 223 D HA 0.517 5.160 4.640 0.005 0.000 0.247 223 D C -0.471 175.905 176.300 0.127 0.000 1.138 223 D CA -0.087 53.922 54.000 0.015 0.000 0.958 223 D CB 1.473 42.261 40.800 -0.021 0.000 1.144 223 D HN 0.356 nan 8.370 nan 0.000 0.458 224 F N -2.204 117.779 119.950 0.056 0.000 2.789 224 F HA 0.528 5.057 4.527 0.004 0.000 0.319 224 F C -1.309 174.523 175.800 0.054 0.000 1.168 224 F CA -1.206 56.824 58.000 0.051 0.000 0.934 224 F CB 0.974 39.995 39.000 0.035 0.000 1.375 224 F HN 0.034 nan 8.300 nan 0.000 0.480 225 D N 0.726 121.321 120.400 0.324 0.000 2.350 225 D HA 0.596 5.239 4.640 0.005 0.000 0.238 225 D C -1.177 175.330 176.300 0.344 0.000 0.989 225 D CA -0.353 53.779 54.000 0.219 0.000 0.921 225 D CB 2.562 43.481 40.800 0.199 0.000 1.297 225 D HN 0.676 nan 8.370 nan 0.000 0.490 226 V N -0.546 119.485 119.914 0.195 0.000 3.007 226 V HA 0.656 4.779 4.120 0.005 0.000 0.311 226 V C -1.688 174.395 176.094 -0.018 0.000 1.120 226 V CA -0.494 61.905 62.300 0.165 0.000 0.980 226 V CB 2.230 34.130 31.823 0.127 0.000 1.033 226 V HN 0.281 nan 8.190 nan 0.000 0.429 227 V N 5.195 125.024 119.914 -0.143 0.000 2.447 227 V HA 0.972 5.095 4.120 0.005 0.000 0.292 227 V C 0.235 176.246 176.094 -0.138 0.000 1.021 227 V CA 0.431 62.568 62.300 -0.272 0.000 0.850 227 V CB 0.761 32.118 31.823 -0.777 0.000 1.005 227 V HN 1.507 nan 8.190 nan 0.000 0.426 228 A N 4.459 127.233 122.820 -0.076 0.000 2.583 228 A HA 0.864 5.187 4.320 0.005 0.000 0.289 228 A C -1.029 176.522 177.584 -0.055 0.000 1.151 228 A CA -0.885 51.120 52.037 -0.053 0.000 0.695 228 A CB 1.930 20.915 19.000 -0.026 0.000 1.290 228 A HN 0.653 nan 8.150 nan 0.000 0.419 229 K N 0.824 121.190 120.400 -0.056 0.000 2.130 229 K HA 0.540 4.863 4.320 0.005 0.000 0.268 229 K C -0.840 175.724 176.600 -0.060 0.000 0.983 229 K CA -0.580 55.672 56.287 -0.059 0.000 0.893 229 K CB 0.578 33.040 32.500 -0.062 0.000 1.066 229 K HN 0.531 nan 8.250 nan 0.000 0.450 230 I N 6.482 127.016 120.570 -0.060 0.000 2.363 230 I HA -0.020 4.152 4.170 0.005 0.000 0.292 230 I C 0.855 176.938 176.117 -0.057 0.000 1.075 230 I CA -0.104 61.158 61.300 -0.062 0.000 1.333 230 I CB 0.692 38.653 38.000 -0.065 0.000 1.415 230 I HN 0.743 nan 8.210 nan 0.000 0.502 231 L N 5.097 126.281 121.223 -0.065 0.000 2.270 231 L HA 0.097 4.440 4.340 0.005 0.000 0.210 231 L C 0.843 177.693 176.870 -0.034 0.000 1.104 231 L CA 1.165 55.968 54.840 -0.062 0.000 0.804 231 L CB -0.357 41.648 42.059 -0.089 0.000 0.937 231 L HN 0.747 nan 8.230 nan 0.000 0.450 232 Q N -1.248 118.538 119.800 -0.024 0.000 2.545 232 Q HA 0.393 4.735 4.340 0.005 0.000 0.273 232 Q C -2.068 173.945 176.000 0.021 0.000 0.975 232 Q CA -0.471 55.335 55.803 0.005 0.000 0.876 232 Q CB 1.929 30.683 28.738 0.026 0.000 1.472 232 Q HN -0.222 nan 8.270 nan 0.000 0.389 233 V N 3.230 123.159 119.914 0.024 0.000 2.326 233 V HA 0.312 4.435 4.120 0.005 0.000 0.281 233 V C -0.989 175.136 176.094 0.052 0.000 1.015 233 V CA -0.578 61.739 62.300 0.029 0.000 0.823 233 V CB 0.947 32.769 31.823 -0.002 0.000 1.009 233 V HN 0.772 nan 8.190 nan 0.000 0.436 234 H N 3.393 122.432 119.070 -0.051 0.000 2.556 234 H HA 0.343 4.902 4.556 0.005 0.000 0.310 234 H C 0.162 175.425 175.328 -0.108 0.000 1.057 234 H CA -0.480 55.496 56.048 -0.121 0.000 1.264 234 H CB 1.119 30.791 29.762 -0.149 0.000 1.404 234 H HN 0.721 nan 8.280 nan 0.000 0.462 235 E N 5.698 125.602 120.200 -0.493 0.000 1.881 235 E HA -0.016 4.337 4.350 0.005 0.000 0.264 235 E C 0.549 176.761 176.600 -0.646 0.000 1.243 235 E CA -0.243 55.911 56.400 -0.410 0.000 0.965 235 E CB 0.141 29.701 29.700 -0.234 0.000 1.055 235 E HN 0.699 nan 8.360 nan 0.000 0.412 236 L N 4.529 125.452 121.223 -0.500 0.000 2.046 236 L HA -0.087 4.256 4.340 0.005 0.000 0.208 236 L C 0.061 176.843 176.870 -0.146 0.000 1.077 236 L CA 2.205 56.850 54.840 -0.325 0.000 0.747 236 L CB -0.059 41.943 42.059 -0.095 0.000 0.896 236 L HN 0.732 nan 8.230 nan 0.000 0.432 237 D N -4.966 115.371 120.400 -0.105 0.000 2.851 237 D HA 0.047 4.690 4.640 0.005 0.000 0.339 237 D C 0.569 176.791 176.300 -0.130 0.000 1.347 237 D CA -0.252 53.708 54.000 -0.067 0.000 0.888 237 D CB 0.034 40.841 40.800 0.011 0.000 1.431 237 D HN -0.034 nan 8.370 nan 0.000 0.509 238 E N -1.294 118.752 120.200 -0.256 0.000 2.147 238 E HA -0.253 4.099 4.350 0.005 0.000 0.199 238 E C 0.385 176.712 176.600 -0.454 0.000 1.005 238 E CA 1.638 57.757 56.400 -0.468 0.000 0.810 238 E CB -0.083 29.131 29.700 -0.811 0.000 0.736 238 E HN 0.583 nan 8.360 nan 0.000 0.460 239 Y N -1.281 119.005 120.300 -0.023 0.000 2.500 239 Y HA 0.327 4.880 4.550 0.005 0.000 0.246 239 Y C 0.034 175.915 175.900 -0.032 0.000 1.146 239 Y CA -0.368 57.715 58.100 -0.028 0.000 1.230 239 Y CB 0.730 39.172 38.460 -0.030 0.000 1.214 239 Y HN -0.204 nan 8.280 nan 0.000 0.526 240 T N 0.926 115.545 114.554 0.108 0.000 2.861 240 T HA 0.381 4.734 4.350 0.005 0.000 0.287 240 T C -0.775 173.925 174.700 -0.000 0.000 1.003 240 T CA -0.887 61.249 62.100 0.060 0.000 0.977 240 T CB 1.840 70.750 68.868 0.070 0.000 0.996 240 T HN -0.051 nan 8.240 nan 0.000 0.448 241 N N 1.916 120.626 118.700 0.016 0.000 2.417 241 N HA 0.355 5.098 4.740 0.005 0.000 0.300 241 N C -0.762 174.769 175.510 0.034 0.000 1.102 241 N CA -0.625 52.424 53.050 -0.002 0.000 0.886 241 N CB 2.076 40.576 38.487 0.022 0.000 1.203 241 N HN 0.731 nan 8.380 nan 0.000 0.496 242 E N 2.181 122.410 120.200 0.048 0.000 2.155 242 E HA 0.258 4.611 4.350 0.005 0.000 0.264 242 E C -1.089 175.598 176.600 0.145 0.000 0.886 242 E CA -0.646 55.827 56.400 0.122 0.000 0.752 242 E CB 0.799 30.604 29.700 0.174 0.000 1.133 242 E HN 0.237 nan 8.360 nan 0.000 0.414 243 L N 4.355 125.651 121.223 0.122 0.000 2.305 243 L HA 0.304 4.646 4.340 0.005 0.000 0.281 243 L C 0.177 177.084 176.870 0.062 0.000 1.085 243 L CA 0.124 55.006 54.840 0.070 0.000 0.813 243 L CB 1.091 43.158 42.059 0.014 0.000 1.157 243 L HN 0.456 nan 8.230 nan 0.000 0.436 244 K N 4.851 125.239 120.400 -0.020 0.000 2.292 244 K HA 0.527 4.850 4.320 0.005 0.000 0.270 244 K C -1.223 175.261 176.600 -0.193 0.000 1.062 244 K CA -0.410 55.731 56.287 -0.243 0.000 0.916 244 K CB 0.387 32.789 32.500 -0.163 0.000 1.166 244 K HN 0.512 nan 8.250 nan 0.000 0.458 245 L N 3.204 124.309 121.223 -0.196 0.000 2.334 245 L HA 0.580 4.923 4.340 0.005 0.000 0.270 245 L C -0.433 176.395 176.870 -0.069 0.000 1.018 245 L CA -0.886 53.900 54.840 -0.091 0.000 0.811 245 L CB 1.627 43.671 42.059 -0.025 0.000 1.271 245 L HN 0.516 nan 8.230 nan 0.000 0.443 246 K N 1.357 121.734 120.400 -0.039 0.000 2.589 246 K HA 0.256 4.579 4.320 0.005 0.000 0.253 246 K C -1.833 174.763 176.600 -0.007 0.000 0.974 246 K CA -0.585 55.693 56.287 -0.015 0.000 0.835 246 K CB 1.577 34.047 32.500 -0.051 0.000 1.272 246 K HN 0.712 nan 8.250 nan 0.000 0.444 247 D N 2.665 123.079 120.400 0.025 0.000 2.564 247 D HA 0.270 4.913 4.640 0.005 0.000 0.273 247 D C 0.926 177.241 176.300 0.025 0.000 1.192 247 D CA -0.282 53.731 54.000 0.022 0.000 1.080 247 D CB 0.655 41.488 40.800 0.056 0.000 1.160 247 D HN 0.401 nan 8.370 nan 0.000 0.607 248 A N -0.433 122.410 122.820 0.038 0.000 2.131 248 A HA -0.113 4.209 4.320 0.005 0.000 0.220 248 A C 1.921 179.525 177.584 0.033 0.000 1.158 248 A CA 2.050 54.107 52.037 0.033 0.000 0.665 248 A CB -1.036 17.995 19.000 0.053 0.000 0.795 248 A HN 0.589 nan 8.150 nan 0.000 0.460 249 S N -2.357 113.370 115.700 0.045 0.000 2.562 249 S HA 0.356 4.829 4.470 0.005 0.000 0.221 249 S C 1.535 176.153 174.600 0.031 0.000 0.975 249 S CA 1.121 59.342 58.200 0.036 0.000 0.918 249 S CB -0.184 63.042 63.200 0.044 0.000 0.772 249 S HN 1.843 nan 8.310 nan 0.000 0.531 250 G N 0.162 108.979 108.800 0.028 0.000 2.241 250 G HA2 -0.232 3.731 3.960 0.005 0.000 0.244 250 G HA3 -0.232 3.731 3.960 0.005 0.000 0.244 250 G C 0.034 174.951 174.900 0.028 0.000 0.998 250 G CA 0.108 45.217 45.100 0.016 0.000 0.621 250 G HN 0.535 nan 8.290 nan 0.000 0.519 251 Q N 0.516 120.356 119.800 0.065 0.000 2.352 251 Q HA 0.522 4.865 4.340 0.005 0.000 0.260 251 Q C 0.225 176.292 176.000 0.112 0.000 0.976 251 Q CA 0.049 55.914 55.803 0.104 0.000 0.881 251 Q CB 1.546 30.403 28.738 0.199 0.000 1.235 251 Q HN 0.325 nan 8.270 nan 0.000 0.419 252 V N 4.313 124.256 119.914 0.047 0.000 2.483 252 V HA 0.519 4.642 4.120 0.005 0.000 0.295 252 V C -0.534 175.527 176.094 -0.056 0.000 1.035 252 V CA -0.404 61.879 62.300 -0.029 0.000 0.896 252 V CB 1.112 32.859 31.823 -0.126 0.000 0.986 252 V HN 0.605 nan 8.190 nan 0.000 0.447 253 F N 2.648 122.489 119.950 -0.182 0.000 2.613 253 F HA 0.687 5.218 4.527 0.005 0.000 0.314 253 F C -0.774 174.861 175.800 -0.275 0.000 1.075 253 F CA -0.669 57.268 58.000 -0.105 0.000 0.945 253 F CB 2.210 41.219 39.000 0.016 0.000 1.310 253 F HN 0.326 nan 8.300 nan 0.000 0.467 254 Y N 0.184 120.607 120.300 0.205 0.000 2.524 254 Y HA 0.668 5.221 4.550 0.005 0.000 0.344 254 Y C 0.072 176.054 175.900 0.137 0.000 1.012 254 Y CA -0.780 57.391 58.100 0.118 0.000 1.068 254 Y CB 2.457 40.945 38.460 0.047 0.000 1.249 254 Y HN 0.481 nan 8.280 nan 0.000 0.468 255 T N 2.514 117.214 114.554 0.243 0.000 2.942 255 T HA 0.478 4.831 4.350 0.005 0.000 0.327 255 T C -1.719 173.053 174.700 0.119 0.000 1.360 255 T CA -0.714 61.476 62.100 0.149 0.000 1.055 255 T CB 0.649 69.570 68.868 0.089 0.000 1.261 255 T HN 0.524 nan 8.240 nan 0.000 0.485 256 L N 3.327 124.604 121.223 0.091 0.000 2.319 256 L HA 0.581 4.924 4.340 0.005 0.000 0.280 256 L C 0.352 177.279 176.870 0.095 0.000 1.099 256 L CA -0.515 54.373 54.840 0.080 0.000 0.828 256 L CB 1.491 43.583 42.059 0.056 0.000 1.150 256 L HN 0.586 nan 8.230 nan 0.000 0.442 257 S N 5.010 120.776 115.700 0.111 0.000 2.733 257 S HA 0.461 4.933 4.470 0.005 0.000 0.307 257 S C -0.380 174.303 174.600 0.139 0.000 1.127 257 S CA -0.735 57.581 58.200 0.194 0.000 1.097 257 S CB 0.414 63.729 63.200 0.192 0.000 1.003 257 S HN 0.464 nan 8.310 nan 0.000 0.477 258 L N 5.381 126.644 121.223 0.067 0.000 2.525 258 L HA 0.120 4.463 4.340 0.005 0.000 0.278 258 L C 1.719 178.599 176.870 0.015 0.000 1.218 258 L CA -0.061 54.776 54.840 -0.004 0.000 0.878 258 L CB 0.380 42.370 42.059 -0.114 0.000 1.127 258 L HN 0.732 nan 8.230 nan 0.000 0.492 259 K N 1.956 122.377 120.400 0.035 0.000 2.026 259 K HA -0.204 4.119 4.320 0.005 0.000 0.208 259 K C 1.759 178.382 176.600 0.038 0.000 1.048 259 K CA 1.153 57.467 56.287 0.044 0.000 0.929 259 K CB -0.128 32.394 32.500 0.036 0.000 0.713 259 K HN 0.455 nan 8.250 nan 0.000 0.439 260 L N 1.899 123.132 121.223 0.016 0.000 2.046 260 L HA -0.177 4.166 4.340 0.005 0.000 0.208 260 L C 2.258 179.129 176.870 0.002 0.000 1.077 260 L CA 1.822 56.673 54.840 0.019 0.000 0.747 260 L CB -0.313 41.751 42.059 0.008 0.000 0.896 260 L HN 0.022 nan 8.230 nan 0.000 0.432 261 K N -1.000 119.304 120.400 -0.161 0.000 2.025 261 K HA -0.103 4.220 4.320 0.005 0.000 0.207 261 K C 0.066 176.489 176.600 -0.296 0.000 1.049 261 K CA 1.328 57.360 56.287 -0.425 0.000 0.933 261 K CB -0.098 31.798 32.500 -1.007 0.000 0.714 261 K HN 0.306 nan 8.250 nan 0.000 0.438 262 F N 1.175 121.214 119.950 0.149 0.000 2.449 262 F HA 0.286 4.816 4.527 0.005 0.000 0.329 262 F C -1.906 173.995 175.800 0.168 0.000 1.245 262 F CA -1.948 56.202 58.000 0.251 0.000 1.193 262 F CB 1.688 40.788 39.000 0.167 0.000 1.425 262 F HN 0.038 nan 8.300 nan 0.000 0.544 263 P HA -0.141 nan 4.420 nan 0.000 0.245 263 P C 0.846 178.214 177.300 0.113 0.000 1.212 263 P CA 1.125 64.303 63.100 0.130 0.000 0.774 263 P CB -0.125 31.619 31.700 0.074 0.000 0.999 264 H N -0.469 118.528 119.070 -0.121 0.000 2.551 264 H HA 0.129 4.688 4.556 0.005 0.000 0.271 264 H C 0.537 175.826 175.328 -0.065 0.000 0.984 264 H CA -0.365 55.605 56.048 -0.131 0.000 1.164 264 H CB -1.454 28.162 29.762 -0.243 0.000 1.437 264 H HN -0.090 nan 8.280 nan 0.000 0.550 265 V N 0.793 120.524 119.914 -0.306 0.000 2.540 265 V HA 0.344 4.467 4.120 0.005 0.000 0.297 265 V C 0.073 176.089 176.094 -0.131 0.000 1.024 265 V CA -0.530 61.602 62.300 -0.280 0.000 1.105 265 V CB 0.613 32.329 31.823 -0.177 0.000 0.938 265 V HN 0.195 nan 8.190 nan 0.000 0.482 266 R N 2.678 123.109 120.500 -0.116 0.000 2.621 266 R HA 0.463 4.806 4.340 0.005 0.000 0.284 266 R C -0.326 175.942 176.300 -0.054 0.000 0.998 266 R CA -0.612 55.450 56.100 -0.063 0.000 0.895 266 R CB 2.002 32.274 30.300 -0.047 0.000 1.195 266 R HN 0.844 nan 8.270 nan 0.000 0.450 267 T N 0.862 115.394 114.554 -0.037 0.000 2.928 267 T HA 0.266 4.618 4.350 0.005 0.000 0.305 267 T C 1.283 175.964 174.700 -0.032 0.000 1.035 267 T CA 1.585 63.666 62.100 -0.032 0.000 1.145 267 T CB 0.600 69.457 68.868 -0.019 0.000 0.963 267 T HN 0.825 nan 8.240 nan 0.000 0.545 268 G N 2.565 111.343 108.800 -0.037 0.000 2.217 268 G HA2 -0.184 3.779 3.960 0.005 0.000 0.246 268 G HA3 -0.184 3.779 3.960 0.005 0.000 0.246 268 G C 0.050 174.927 174.900 -0.038 0.000 0.990 268 G CA -0.346 44.732 45.100 -0.036 0.000 0.627 268 G HN 0.616 nan 8.290 nan 0.000 0.522 269 E N 0.088 120.265 120.200 -0.039 0.000 2.283 269 E HA 0.572 4.925 4.350 0.005 0.000 0.271 269 E C 0.102 176.684 176.600 -0.031 0.000 1.031 269 E CA -0.508 55.873 56.400 -0.030 0.000 0.868 269 E CB 2.049 31.733 29.700 -0.026 0.000 1.094 269 E HN 0.176 nan 8.360 nan 0.000 0.401 270 V N 2.527 122.434 119.914 -0.012 0.000 2.439 270 V HA 0.310 4.433 4.120 0.005 0.000 0.282 270 V C 0.247 176.417 176.094 0.127 0.000 1.039 270 V CA -0.590 61.704 62.300 -0.011 0.000 0.913 270 V CB 1.296 33.049 31.823 -0.117 0.000 0.983 270 V HN 0.469 nan 8.190 nan 0.000 0.460 271 V N 2.840 122.815 119.914 0.102 0.000 3.001 271 V HA 0.741 4.864 4.120 0.005 0.000 0.314 271 V C -0.497 175.683 176.094 0.142 0.000 1.099 271 V CA -1.170 61.214 62.300 0.141 0.000 0.989 271 V CB 2.009 33.803 31.823 -0.049 0.000 1.040 271 V HN 0.895 nan 8.190 nan 0.000 0.434 272 R N 2.872 123.423 120.500 0.085 0.000 2.393 272 R HA 0.641 4.984 4.340 0.005 0.000 0.310 272 R C -1.382 174.883 176.300 -0.059 0.000 0.968 272 R CA -0.771 55.341 56.100 0.020 0.000 0.867 272 R CB 1.448 31.742 30.300 -0.010 0.000 1.124 272 R HN 0.801 nan 8.270 nan 0.000 0.450 273 I N 4.852 125.389 120.570 -0.054 0.000 2.330 273 I HA 0.250 4.423 4.170 0.005 0.000 0.289 273 I C 0.063 176.153 176.117 -0.045 0.000 1.001 273 I CA -0.856 60.393 61.300 -0.085 0.000 1.193 273 I CB 1.077 39.019 38.000 -0.097 0.000 1.345 273 I HN 0.558 nan 8.210 nan 0.000 0.461 274 R N 5.526 126.007 120.500 -0.032 0.000 2.220 274 R HA 0.330 4.673 4.340 0.005 0.000 0.340 274 R C -0.109 176.193 176.300 0.003 0.000 1.076 274 R CA 0.187 56.291 56.100 0.007 0.000 0.920 274 R CB 0.094 30.416 30.300 0.036 0.000 1.062 274 R HN 0.719 nan 8.270 nan 0.000 0.469 275 S N 2.279 117.962 115.700 -0.028 0.000 3.576 275 S HA 0.027 4.500 4.470 0.005 0.000 0.658 275 S C -1.164 173.323 174.600 -0.188 0.000 0.560 275 S CA 0.302 58.464 58.200 -0.063 0.000 1.438 275 S CB -1.321 61.933 63.200 0.090 0.000 0.937 275 S HN 1.138 nan 8.310 nan 0.000 0.998 276 A N 4.194 126.752 122.820 -0.436 0.000 2.515 276 A HA 0.986 5.309 4.320 0.005 0.000 0.296 276 A C -0.007 177.070 177.584 -0.846 0.000 1.094 276 A CA 0.032 51.740 52.037 -0.549 0.000 0.718 276 A CB 1.896 20.570 19.000 -0.543 0.000 1.307 276 A HN 1.829 nan 8.150 nan 0.000 0.408 277 T N -1.656 112.639 114.554 -0.432 0.000 2.900 277 T HA 0.557 4.910 4.350 0.005 0.000 0.295 277 T C -0.815 173.964 174.700 0.132 0.000 1.044 277 T CA -0.430 61.584 62.100 -0.144 0.000 0.995 277 T CB 1.105 69.970 68.868 -0.005 0.000 1.072 277 T HN 0.741 nan 8.240 nan 0.000 0.473 278 Y N 2.188 122.667 120.300 0.298 0.000 2.465 278 Y HA 0.325 4.878 4.550 0.005 0.000 0.331 278 Y C 0.252 176.280 175.900 0.214 0.000 1.102 278 Y CA -0.271 58.015 58.100 0.311 0.000 1.358 278 Y CB 0.584 39.231 38.460 0.312 0.000 1.213 278 Y HN 0.788 nan 8.280 nan 0.000 0.525 279 D N 5.622 125.873 120.400 -0.249 0.000 2.393 279 D HA 0.054 4.697 4.640 0.005 0.000 0.232 279 D C 0.308 176.484 176.300 -0.206 0.000 1.192 279 D CA 0.115 54.027 54.000 -0.147 0.000 0.882 279 D CB 0.608 41.347 40.800 -0.102 0.000 1.038 279 D HN 0.759 nan 8.370 nan 0.000 0.499 280 E N 1.424 121.669 120.200 0.074 0.000 2.482 280 E HA -0.084 4.269 4.350 0.005 0.000 0.196 280 E C 1.397 178.050 176.600 0.088 0.000 1.047 280 E CA 0.697 57.208 56.400 0.185 0.000 0.869 280 E CB 0.247 30.091 29.700 0.240 0.000 0.836 280 E HN 0.604 nan 8.360 nan 0.000 0.520 281 T N -2.544 112.030 114.554 0.034 0.000 3.057 281 T HA 0.078 4.431 4.350 0.005 0.000 0.254 281 T C 1.157 175.859 174.700 0.002 0.000 1.094 281 T CA -0.221 61.893 62.100 0.024 0.000 1.088 281 T CB 0.321 69.200 68.868 0.019 0.000 0.934 281 T HN -0.211 nan 8.240 nan 0.000 0.497 282 S N 2.440 118.123 115.700 -0.028 0.000 2.430 282 S HA 0.324 4.797 4.470 0.005 0.000 0.282 282 S C 1.454 176.037 174.600 -0.029 0.000 1.186 282 S CA -0.007 58.169 58.200 -0.039 0.000 1.060 282 S CB 1.012 64.172 63.200 -0.067 0.000 0.966 282 S HN 0.730 nan 8.310 nan 0.000 0.501 283 T N 1.729 116.275 114.554 -0.013 0.000 2.980 283 T HA -0.003 4.350 4.350 0.005 0.000 0.239 283 T C 1.470 176.163 174.700 -0.011 0.000 1.011 283 T CA 0.028 62.127 62.100 -0.001 0.000 1.171 283 T CB -0.231 68.641 68.868 0.007 0.000 0.873 283 T HN 0.414 nan 8.240 nan 0.000 0.431 284 Q N 2.019 121.807 119.800 -0.019 0.000 2.234 284 Q HA 0.040 4.383 4.340 0.005 0.000 0.206 284 Q C 0.719 176.694 176.000 -0.041 0.000 0.980 284 Q CA 1.222 57.010 55.803 -0.025 0.000 0.869 284 Q CB -0.267 28.455 28.738 -0.026 0.000 0.912 284 Q HN 0.834 nan 8.270 nan 0.000 0.436 285 K N -1.381 118.985 120.400 -0.056 0.000 2.548 285 K HA 0.428 4.751 4.320 0.005 0.000 0.282 285 K C -0.811 175.738 176.600 -0.086 0.000 1.006 285 K CA -1.002 55.251 56.287 -0.056 0.000 0.892 285 K CB 1.325 33.761 32.500 -0.107 0.000 1.499 285 K HN -0.406 nan 8.250 nan 0.000 0.433 286 K N 1.579 121.886 120.400 -0.154 0.000 2.316 286 K HA 0.301 4.624 4.320 0.005 0.000 0.289 286 K C -0.725 175.764 176.600 -0.185 0.000 1.070 286 K CA -0.477 55.519 56.287 -0.485 0.000 0.928 286 K CB 1.206 32.951 32.500 -1.259 0.000 1.039 286 K HN 0.451 nan 8.250 nan 0.000 0.480 287 V N 4.944 124.863 119.914 0.009 0.000 2.604 287 V HA 0.419 4.542 4.120 0.005 0.000 0.305 287 V C 0.064 176.339 176.094 0.301 0.000 1.043 287 V CA -0.969 61.461 62.300 0.216 0.000 0.888 287 V CB 2.037 33.903 31.823 0.071 0.000 0.995 287 V HN 0.550 nan 8.190 nan 0.000 0.429 288 L N 5.126 126.522 121.223 0.288 0.000 2.295 288 L HA 0.596 4.939 4.340 0.005 0.000 0.285 288 L C -0.594 176.299 176.870 0.038 0.000 1.035 288 L CA -0.448 54.460 54.840 0.113 0.000 0.806 288 L CB 1.754 43.830 42.059 0.028 0.000 1.214 288 L HN 0.479 nan 8.230 nan 0.000 0.426 289 I N 4.182 124.743 120.570 -0.015 0.000 2.359 289 I HA 0.387 4.560 4.170 0.005 0.000 0.294 289 I C -0.358 175.711 176.117 -0.080 0.000 0.987 289 I CA -0.443 60.838 61.300 -0.032 0.000 1.225 289 I CB 1.596 39.582 38.000 -0.023 0.000 1.366 289 I HN 0.369 nan 8.210 nan 0.000 0.466 290 L N 4.825 126.007 121.223 -0.068 0.000 2.333 290 L HA 0.578 4.920 4.340 0.005 0.000 0.269 290 L C -0.096 176.687 176.870 -0.144 0.000 1.010 290 L CA -0.515 54.267 54.840 -0.097 0.000 0.818 290 L CB 1.927 43.970 42.059 -0.027 0.000 1.306 290 L HN 0.537 nan 8.230 nan 0.000 0.430 291 S N -2.063 113.474 115.700 -0.271 0.000 2.747 291 S HA 0.220 4.692 4.470 0.005 0.000 0.300 291 S C 0.798 175.191 174.600 -0.344 0.000 1.121 291 S CA -0.577 57.374 58.200 -0.415 0.000 0.995 291 S CB 1.155 63.782 63.200 -0.955 0.000 1.113 291 S HN 0.845 nan 8.310 nan 0.000 0.547 292 H N -0.316 118.502 119.070 -0.420 0.000 2.518 292 H HA -0.112 4.448 4.556 0.005 0.000 0.289 292 H C 1.223 176.526 175.328 -0.041 0.000 1.051 292 H CA 1.722 57.659 56.048 -0.185 0.000 1.280 292 H CB -0.521 29.221 29.762 -0.034 0.000 1.380 292 H HN 0.755 nan 8.280 nan 0.000 0.566 293 Y N -0.288 119.817 120.300 -0.326 0.000 2.462 293 Y HA 0.423 4.976 4.550 0.005 0.000 0.261 293 Y C 0.579 176.452 175.900 -0.046 0.000 1.146 293 Y CA -0.838 57.079 58.100 -0.305 0.000 1.283 293 Y CB -0.308 37.609 38.460 -0.903 0.000 1.090 293 Y HN -0.005 nan 8.280 nan 0.000 0.526 294 S N 2.096 117.775 115.700 -0.036 0.000 2.573 294 S HA 0.110 4.583 4.470 0.005 0.000 0.277 294 S C -0.208 174.547 174.600 0.259 0.000 1.346 294 S CA -0.274 57.972 58.200 0.078 0.000 1.034 294 S CB 0.334 63.518 63.200 -0.027 0.000 0.879 294 S HN 0.536 nan 8.310 nan 0.000 0.528 295 N N 0.504 119.325 118.700 0.202 0.000 2.264 295 N HA 0.444 5.187 4.740 0.005 0.000 0.288 295 N C -1.691 173.752 175.510 -0.112 0.000 1.094 295 N CA -0.513 52.692 53.050 0.257 0.000 0.817 295 N CB 1.014 39.685 38.487 0.308 0.000 1.604 295 N HN 0.498 nan 8.380 nan 0.000 0.473 296 I N 3.442 123.726 120.570 -0.477 0.000 2.355 296 I HA 0.442 4.615 4.170 0.005 0.000 0.288 296 I C -0.452 175.618 176.117 -0.078 0.000 0.999 296 I CA -0.563 60.438 61.300 -0.499 0.000 1.163 296 I CB 1.004 38.392 38.000 -1.020 0.000 1.316 296 I HN 0.372 nan 8.210 nan 0.000 0.454 297 I N 5.518 126.057 120.570 -0.053 0.000 2.433 297 I HA 0.338 4.511 4.170 0.005 0.000 0.292 297 I C 0.630 176.678 176.117 -0.116 0.000 1.001 297 I CA -0.385 60.910 61.300 -0.009 0.000 1.119 297 I CB 2.234 40.158 38.000 -0.126 0.000 1.289 297 I HN 0.553 nan 8.210 nan 0.000 0.438 298 T N 1.503 116.047 114.554 -0.016 0.000 2.849 298 T HA 0.629 4.982 4.350 0.005 0.000 0.276 298 T C -0.463 174.123 174.700 -0.189 0.000 0.971 298 T CA -0.445 61.664 62.100 0.014 0.000 0.949 298 T CB 0.929 69.867 68.868 0.117 0.000 1.093 298 T HN 0.140 nan 8.240 nan 0.000 0.545 299 F N 0.097 120.040 119.950 -0.012 0.000 2.546 299 F HA 0.536 5.066 4.527 0.004 0.000 0.320 299 F C 0.639 176.372 175.800 -0.112 0.000 1.076 299 F CA -1.866 56.102 58.000 -0.052 0.000 0.928 299 F CB 1.180 40.181 39.000 0.003 0.000 1.189 299 F HN 0.656 nan 8.300 nan 0.000 0.465 300 I N -0.359 120.164 120.570 -0.078 0.000 2.892 300 I HA 0.089 4.262 4.170 0.005 0.000 0.287 300 I C 1.103 177.198 176.117 -0.037 0.000 1.205 300 I CA -0.400 60.827 61.300 -0.122 0.000 1.409 300 I CB 0.387 38.221 38.000 -0.277 0.000 1.367 300 I HN 0.730 nan 8.210 nan 0.000 0.597 301 Q N 2.503 122.287 119.800 -0.026 0.000 2.197 301 Q HA -0.225 4.118 4.340 0.005 0.000 0.211 301 Q C 2.148 178.147 176.000 -0.001 0.000 0.993 301 Q CA 2.471 58.269 55.803 -0.008 0.000 0.883 301 Q CB -0.151 28.580 28.738 -0.012 0.000 0.916 301 Q HN 0.985 nan 8.270 nan 0.000 0.418 302 S N -0.639 115.060 115.700 -0.000 0.000 2.561 302 S HA 0.013 4.486 4.470 0.005 0.000 0.225 302 S C 0.909 175.549 174.600 0.067 0.000 0.977 302 S CA -0.011 58.204 58.200 0.025 0.000 0.926 302 S CB 0.196 63.418 63.200 0.036 0.000 0.769 302 S HN 0.151 nan 8.310 nan 0.000 0.533 303 S N 1.940 117.700 115.700 0.100 0.000 2.629 303 S HA 0.059 4.532 4.470 0.005 0.000 0.302 303 S C 1.125 175.732 174.600 0.011 0.000 1.244 303 S CA -0.277 58.022 58.200 0.165 0.000 1.098 303 S CB 0.461 63.780 63.200 0.198 0.000 0.858 303 S HN 0.631 nan 8.310 nan 0.000 0.502 304 K N 4.023 124.418 120.400 -0.010 0.000 2.057 304 K HA -0.107 4.216 4.320 0.005 0.000 0.206 304 K C 1.892 178.425 176.600 -0.110 0.000 1.050 304 K CA 1.216 57.464 56.287 -0.065 0.000 0.935 304 K CB -0.219 32.234 32.500 -0.079 0.000 0.715 304 K HN 0.646 nan 8.250 nan 0.000 0.439 305 L N 1.297 122.428 121.223 -0.154 0.000 1.994 305 L HA -0.087 4.256 4.340 0.005 0.000 0.208 305 L C 2.259 178.933 176.870 -0.326 0.000 1.071 305 L CA 2.217 56.918 54.840 -0.233 0.000 0.745 305 L CB -0.909 40.973 42.059 -0.295 0.000 0.892 305 L HN 0.215 nan 8.230 nan 0.000 0.431 306 A N -0.582 121.960 122.820 -0.463 0.000 1.902 306 A HA -0.277 4.046 4.320 0.005 0.000 0.217 306 A C 2.464 179.926 177.584 -0.203 0.000 1.181 306 A CA 2.047 53.832 52.037 -0.419 0.000 0.623 306 A CB -0.669 18.100 19.000 -0.386 0.000 0.818 306 A HN 0.537 nan 8.150 nan 0.000 0.443 307 K N -0.223 120.091 120.400 -0.143 0.000 2.026 307 K HA -0.197 4.126 4.320 0.005 0.000 0.208 307 K C 1.939 178.486 176.600 -0.088 0.000 1.048 307 K CA 1.811 58.044 56.287 -0.091 0.000 0.929 307 K CB -0.187 32.272 32.500 -0.067 0.000 0.713 307 K HN 0.630 nan 8.250 nan 0.000 0.439 308 E N 0.107 120.248 120.200 -0.097 0.000 2.106 308 E HA -0.171 4.182 4.350 0.005 0.000 0.192 308 E C 1.912 178.464 176.600 -0.080 0.000 0.984 308 E CA 0.774 57.127 56.400 -0.079 0.000 0.806 308 E CB 0.041 29.698 29.700 -0.073 0.000 0.750 308 E HN 0.140 nan 8.360 nan 0.000 0.458 309 L N 0.795 121.953 121.223 -0.109 0.000 2.141 309 L HA -0.092 4.251 4.340 0.005 0.000 0.209 309 L C 2.195 179.014 176.870 -0.085 0.000 1.094 309 L CA 1.437 56.217 54.840 -0.101 0.000 0.763 309 L CB -0.478 41.496 42.059 -0.142 0.000 0.908 309 L HN -0.006 nan 8.230 nan 0.000 0.437 310 R N -1.203 119.243 120.500 -0.089 0.000 2.081 310 R HA -0.138 4.205 4.340 0.005 0.000 0.235 310 R C 2.157 178.424 176.300 -0.056 0.000 1.131 310 R CA 1.417 57.475 56.100 -0.069 0.000 0.960 310 R CB -0.209 30.052 30.300 -0.064 0.000 0.856 310 R HN 0.396 nan 8.270 nan 0.000 0.436 311 A N 0.774 123.562 122.820 -0.054 0.000 1.874 311 A HA -0.135 4.188 4.320 0.005 0.000 0.214 311 A C 1.987 179.546 177.584 -0.042 0.000 1.189 311 A CA 1.193 53.203 52.037 -0.044 0.000 0.615 311 A CB -0.297 18.679 19.000 -0.041 0.000 0.830 311 A HN 0.216 nan 8.150 nan 0.000 0.443 312 K N -0.342 120.032 120.400 -0.043 0.000 2.097 312 K HA 0.006 4.329 4.320 0.005 0.000 0.205 312 K C -0.011 176.567 176.600 -0.037 0.000 1.050 312 K CA 0.674 56.940 56.287 -0.037 0.000 0.938 312 K CB -0.219 32.261 32.500 -0.034 0.000 0.718 312 K HN 0.482 nan 8.250 nan 0.000 0.442 313 I N 3.018 123.562 120.570 -0.044 0.000 2.337 313 I HA 0.060 4.233 4.170 0.005 0.000 0.291 313 I C -0.161 175.924 176.117 -0.054 0.000 1.046 313 I CA -0.469 60.804 61.300 -0.046 0.000 1.324 313 I CB 1.167 39.138 38.000 -0.049 0.000 1.409 313 I HN 0.208 nan 8.210 nan 0.000 0.494 314 Q N 4.225 123.990 119.800 -0.058 0.000 2.257 314 Q HA 0.276 4.619 4.340 0.005 0.000 0.262 314 Q C -0.646 175.290 176.000 -0.107 0.000 0.997 314 Q CA -0.868 54.893 55.803 -0.071 0.000 0.873 314 Q CB 1.773 30.475 28.738 -0.059 0.000 1.312 314 Q HN 0.426 nan 8.270 nan 0.000 0.450 315 D N 1.716 122.034 120.400 -0.138 0.000 2.583 315 D HA -0.096 4.547 4.640 0.005 0.000 0.232 315 D C -0.678 175.420 176.300 -0.337 0.000 1.128 315 D CA 0.818 54.674 54.000 -0.239 0.000 0.859 315 D CB 0.575 41.210 40.800 -0.274 0.000 1.169 315 D HN 0.337 nan 8.370 nan 0.000 0.481 316 D N 2.261 122.452 120.400 -0.348 0.000 2.256 316 D HA 0.150 4.793 4.640 0.005 0.000 0.246 316 D C -0.366 175.740 176.300 -0.323 0.000 1.042 316 D CA -0.436 53.400 54.000 -0.274 0.000 0.841 316 D CB 0.605 41.326 40.800 -0.131 0.000 1.223 316 D HN 0.526 nan 8.370 nan 0.000 0.470 317 H N 0.787 119.850 119.070 -0.011 0.000 2.916 317 H HA 0.079 4.638 4.556 0.005 0.000 0.262 317 H C 1.736 177.063 175.328 -0.001 0.000 1.178 317 H CA 0.128 56.173 56.048 -0.006 0.000 1.090 317 H CB 0.996 30.752 29.762 -0.011 0.000 1.657 317 H HN 0.383 nan 8.280 nan 0.000 0.601 318 S N 0.017 115.767 115.700 0.084 0.000 2.355 318 S HA -0.139 4.334 4.470 0.005 0.000 0.222 318 S C 2.069 176.701 174.600 0.052 0.000 1.031 318 S CA 1.178 59.411 58.200 0.054 0.000 0.993 318 S CB -0.737 62.479 63.200 0.025 0.000 0.859 318 S HN 0.155 nan 8.310 nan 0.000 0.453 319 V N 1.943 121.890 119.914 0.055 0.000 2.720 319 V HA -0.115 4.008 4.120 0.005 0.000 0.256 319 V C 2.423 178.563 176.094 0.076 0.000 1.082 319 V CA 1.980 64.321 62.300 0.068 0.000 1.101 319 V CB -0.956 30.933 31.823 0.111 0.000 0.693 319 V HN 0.467 nan 8.190 nan 0.000 0.479 320 E N -0.317 119.936 120.200 0.089 0.000 2.179 320 E HA -0.023 4.330 4.350 0.005 0.000 0.236 320 E C 1.986 178.611 176.600 0.042 0.000 0.843 320 E CA 1.106 57.547 56.400 0.069 0.000 1.245 320 E CB -0.537 29.216 29.700 0.088 0.000 1.113 320 E HN 0.008 nan 8.360 nan 0.000 0.548 321 V N 1.182 121.118 119.914 0.038 0.000 2.473 321 V HA -0.450 3.673 4.120 0.005 0.000 0.224 321 V C 2.102 178.206 176.094 0.016 0.000 1.070 321 V CA 2.586 64.900 62.300 0.022 0.000 1.074 321 V CB -1.430 30.410 31.823 0.029 0.000 1.007 321 V HN 0.636 nan 8.190 nan 0.000 0.474 322 A N -0.292 122.539 122.820 0.020 0.000 2.148 322 A HA -0.260 4.063 4.320 0.005 0.000 0.222 322 A C 2.334 179.924 177.584 0.010 0.000 1.161 322 A CA 2.885 54.931 52.037 0.014 0.000 0.662 322 A CB -0.612 18.397 19.000 0.015 0.000 0.799 322 A HN 1.076 nan 8.150 nan 0.000 0.466 323 S N -0.917 114.787 115.700 0.007 0.000 2.458 323 S HA 0.130 4.603 4.470 0.005 0.000 0.223 323 S C 1.592 176.192 174.600 0.001 0.000 1.019 323 S CA 0.498 58.698 58.200 0.001 0.000 0.937 323 S CB -0.439 62.755 63.200 -0.010 0.000 0.788 323 S HN 0.418 nan 8.310 nan 0.000 0.511 324 L N 0.828 122.050 121.223 -0.001 0.000 2.642 324 L HA 0.068 4.411 4.340 0.005 0.000 0.236 324 L C 1.488 178.361 176.870 0.005 0.000 1.169 324 L CA 1.086 55.925 54.840 -0.001 0.000 0.851 324 L CB -0.473 41.584 42.059 -0.004 0.000 0.968 324 L HN 0.479 nan 8.230 nan 0.000 0.453 325 K N -1.226 119.178 120.400 0.007 0.000 2.374 325 K HA 0.144 4.467 4.320 0.005 0.000 0.202 325 K C 0.285 176.890 176.600 0.010 0.000 1.040 325 K CA -0.218 56.074 56.287 0.008 0.000 1.085 325 K CB 0.821 33.325 32.500 0.008 0.000 0.873 325 K HN -0.034 nan 8.250 nan 0.000 0.539 326 K N 0.934 121.341 120.400 0.011 0.000 2.156 326 K HA 0.241 4.564 4.320 0.005 0.000 0.250 326 K C 0.200 176.812 176.600 0.021 0.000 0.955 326 K CA -0.300 55.996 56.287 0.015 0.000 0.855 326 K CB 1.309 33.818 32.500 0.015 0.000 1.101 326 K HN -0.005 nan 8.250 nan 0.000 0.434 327 N N -0.488 118.225 118.700 0.021 0.000 2.409 327 N HA -0.030 4.713 4.740 0.005 0.000 0.179 327 N C -0.374 175.161 175.510 0.042 0.000 1.032 327 N CA 0.316 53.381 53.050 0.026 0.000 0.898 327 N CB 0.463 38.960 38.487 0.017 0.000 0.971 327 N HN 0.068 nan 8.380 nan 0.000 0.441 328 V N 0.190 120.132 119.914 0.047 0.000 2.612 328 V HA 0.214 4.337 4.120 0.005 0.000 0.301 328 V C -0.880 175.267 176.094 0.088 0.000 1.059 328 V CA -0.876 61.475 62.300 0.084 0.000 0.886 328 V CB 1.755 33.606 31.823 0.046 0.000 1.007 328 V HN -0.118 nan 8.190 nan 0.000 0.426 329 S N 4.890 120.668 115.700 0.130 0.000 2.520 329 S HA 0.494 4.967 4.470 0.005 0.000 0.324 329 S C 0.755 175.409 174.600 0.090 0.000 1.069 329 S CA -0.626 57.611 58.200 0.061 0.000 1.121 329 S CB 0.710 63.906 63.200 -0.008 0.000 0.971 329 S HN 0.669 nan 8.310 nan 0.000 0.463 330 L N 3.666 124.924 121.223 0.059 0.000 2.551 330 L HA 0.077 4.420 4.340 0.005 0.000 0.228 330 L C 0.050 176.871 176.870 -0.081 0.000 1.153 330 L CA 0.503 55.377 54.840 0.056 0.000 0.851 330 L CB -0.481 41.585 42.059 0.012 0.000 0.959 330 L HN 0.585 nan 8.230 nan 0.000 0.451 331 N N 0.327 118.944 118.700 -0.139 0.000 2.438 331 N HA 0.403 5.146 4.740 0.005 0.000 0.282 331 N C -0.033 175.340 175.510 -0.228 0.000 1.037 331 N CA -0.204 52.687 53.050 -0.265 0.000 0.942 331 N CB 1.367 39.730 38.487 -0.207 0.000 1.136 331 N HN 0.019 nan 8.380 nan 0.000 0.481 332 A N 1.609 124.247 122.820 -0.303 0.000 2.407 332 A HA 0.399 4.722 4.320 0.005 0.000 0.248 332 A C -0.328 177.152 177.584 -0.174 0.000 1.082 332 A CA -0.226 51.623 52.037 -0.312 0.000 0.785 332 A CB 0.346 18.884 19.000 -0.770 0.000 1.020 332 A HN 0.484 nan 8.150 nan 0.000 0.489 333 V N 3.550 123.415 119.914 -0.081 0.000 2.447 333 V HA 0.229 4.352 4.120 0.005 0.000 0.292 333 V C -0.384 175.708 176.094 -0.003 0.000 1.021 333 V CA -0.484 61.788 62.300 -0.047 0.000 0.850 333 V CB 1.589 33.374 31.823 -0.063 0.000 1.005 333 V HN 0.629 nan 8.190 nan 0.000 0.426 334 V N 6.961 126.858 119.914 -0.029 0.000 2.356 334 V HA 0.206 4.328 4.120 0.005 0.000 0.258 334 V C 1.204 177.253 176.094 -0.075 0.000 1.065 334 V CA 0.043 62.327 62.300 -0.027 0.000 0.935 334 V CB 0.926 32.728 31.823 -0.035 0.000 1.061 334 V HN 0.771 nan 8.190 nan 0.000 0.484 335 L N 3.512 124.685 121.223 -0.084 0.000 2.156 335 L HA 0.024 4.367 4.340 0.005 0.000 0.208 335 L C 1.450 178.219 176.870 -0.168 0.000 1.095 335 L CA 0.994 55.761 54.840 -0.123 0.000 0.770 335 L CB -0.382 41.614 42.059 -0.105 0.000 0.914 335 L HN 0.815 nan 8.230 nan 0.000 0.439 336 T N -2.357 112.100 114.554 -0.162 0.000 2.950 336 T HA 0.495 4.848 4.350 0.005 0.000 0.288 336 T C -0.546 174.079 174.700 -0.125 0.000 1.035 336 T CA -0.787 61.200 62.100 -0.189 0.000 1.028 336 T CB 2.552 71.305 68.868 -0.192 0.000 1.109 336 T HN 0.181 nan 8.240 nan 0.000 0.514 337 E N 1.189 121.321 120.200 -0.114 0.000 2.256 337 E HA 0.556 4.908 4.350 0.005 0.000 0.268 337 E C -1.403 175.179 176.600 -0.029 0.000 0.877 337 E CA -1.000 55.365 56.400 -0.059 0.000 0.757 337 E CB 2.104 31.772 29.700 -0.053 0.000 1.183 337 E HN 0.509 nan 8.360 nan 0.000 0.418 338 V N 3.219 123.137 119.914 0.007 0.000 2.785 338 V HA 0.059 4.182 4.120 0.005 0.000 0.300 338 V C 0.536 176.672 176.094 0.071 0.000 1.062 338 V CA -0.440 61.893 62.300 0.055 0.000 1.029 338 V CB 1.461 33.329 31.823 0.075 0.000 1.024 338 V HN 0.852 nan 8.190 nan 0.000 0.477 339 D N 2.759 123.230 120.400 0.118 0.000 2.488 339 D HA -0.043 4.600 4.640 0.005 0.000 0.238 339 D C 1.296 177.606 176.300 0.016 0.000 1.138 339 D CA 0.053 54.091 54.000 0.063 0.000 0.873 339 D CB 0.942 41.784 40.800 0.070 0.000 1.183 339 D HN 0.725 nan 8.370 nan 0.000 0.458 340 K N 3.986 124.375 120.400 -0.017 0.000 2.107 340 K HA -0.282 4.041 4.320 0.005 0.000 0.211 340 K C 1.698 178.259 176.600 -0.065 0.000 1.049 340 K CA 1.944 58.213 56.287 -0.029 0.000 0.927 340 K CB -0.374 32.107 32.500 -0.031 0.000 0.714 340 K HN 0.453 nan 8.250 nan 0.000 0.452 341 K N -0.087 120.221 120.400 -0.153 0.000 2.442 341 K HA -0.142 4.181 4.320 0.005 0.000 0.198 341 K C 1.062 177.507 176.600 -0.259 0.000 1.044 341 K CA 1.425 57.573 56.287 -0.233 0.000 0.948 341 K CB -0.148 32.155 32.500 -0.328 0.000 0.762 341 K HN 0.399 nan 8.250 nan 0.000 0.472 342 H N -0.181 118.888 119.070 -0.001 0.000 2.740 342 H HA 0.292 4.851 4.556 0.005 0.000 0.265 342 H C 1.977 177.303 175.328 -0.003 0.000 0.978 342 H CA 0.451 56.498 56.048 -0.001 0.000 1.198 342 H CB 0.446 30.213 29.762 0.007 0.000 1.467 342 H HN 0.340 nan 8.280 nan 0.000 0.511 343 A N 1.316 124.189 122.820 0.088 0.000 2.054 343 A HA -0.207 4.116 4.320 0.005 0.000 0.223 343 A C 2.408 180.015 177.584 0.038 0.000 1.169 343 A CA 1.926 53.992 52.037 0.049 0.000 0.655 343 A CB -0.504 18.508 19.000 0.020 0.000 0.812 343 A HN 0.403 nan 8.150 nan 0.000 0.462 344 A N -1.780 121.063 122.820 0.038 0.000 2.195 344 A HA 0.464 4.787 4.320 0.005 0.000 0.210 344 A C 0.776 178.379 177.584 0.031 0.000 1.165 344 A CA -0.079 51.973 52.037 0.025 0.000 0.806 344 A CB -0.226 18.781 19.000 0.013 0.000 0.847 344 A HN 0.521 nan 8.150 nan 0.000 0.482 345 L N 2.539 123.796 121.223 0.056 0.000 2.455 345 L HA 0.273 4.616 4.340 0.005 0.000 0.272 345 L C -1.958 174.927 176.870 0.025 0.000 1.174 345 L CA -1.544 53.322 54.840 0.044 0.000 0.869 345 L CB 0.248 42.345 42.059 0.063 0.000 1.130 345 L HN 0.111 nan 8.230 nan 0.000 0.474 346 P HA 0.157 nan 4.420 nan 0.000 0.274 346 P C -0.992 176.325 177.300 0.028 0.000 1.231 346 P CA -0.440 62.670 63.100 0.017 0.000 0.790 346 P CB 0.923 32.631 31.700 0.014 0.000 0.951 347 S N 0.274 115.990 115.700 0.027 0.000 2.616 347 S HA 0.473 4.946 4.470 0.005 0.000 0.277 347 S C 0.019 174.648 174.600 0.049 0.000 1.234 347 S CA -0.264 57.958 58.200 0.035 0.000 1.028 347 S CB 0.605 63.815 63.200 0.017 0.000 0.988 347 S HN 0.453 nan 8.310 nan 0.000 0.522 348 T N 2.056 116.643 114.554 0.056 0.000 2.812 348 T HA 0.421 4.774 4.350 0.005 0.000 0.282 348 T C 0.277 174.968 174.700 -0.016 0.000 0.990 348 T CA -0.716 61.409 62.100 0.041 0.000 0.960 348 T CB 1.305 70.228 68.868 0.093 0.000 0.948 348 T HN 0.696 nan 8.240 nan 0.000 0.438 349 S N 2.938 118.631 115.700 -0.012 0.000 2.580 349 S HA 0.152 4.625 4.470 0.005 0.000 0.266 349 S C 1.354 175.919 174.600 -0.059 0.000 1.354 349 S CA -0.539 57.648 58.200 -0.022 0.000 1.008 349 S CB 0.248 63.442 63.200 -0.009 0.000 0.898 349 S HN 0.416 nan 8.310 nan 0.000 0.555 350 L N 1.247 122.422 121.223 -0.080 0.000 2.093 350 L HA -0.008 4.335 4.340 0.005 0.000 0.208 350 L C 2.893 179.685 176.870 -0.129 0.000 1.085 350 L CA 1.821 56.564 54.840 -0.161 0.000 0.755 350 L CB -1.363 40.467 42.059 -0.382 0.000 0.904 350 L HN 0.921 nan 8.230 nan 0.000 0.435 351 Q N -0.087 119.677 119.800 -0.059 0.000 2.030 351 Q HA -0.226 4.117 4.340 0.005 0.000 0.204 351 Q C 1.807 177.888 176.000 0.135 0.000 0.986 351 Q CA 2.171 58.017 55.803 0.073 0.000 0.843 351 Q CB -0.213 28.558 28.738 0.056 0.000 0.904 351 Q HN 0.459 nan 8.270 nan 0.000 0.420 352 D N -0.687 119.794 120.400 0.134 0.000 2.117 352 D HA -0.117 4.526 4.640 0.005 0.000 0.198 352 D C 1.758 178.050 176.300 -0.013 0.000 0.982 352 D CA 0.633 54.736 54.000 0.172 0.000 0.828 352 D CB -0.172 40.686 40.800 0.096 0.000 0.967 352 D HN 0.203 nan 8.370 nan 0.000 0.464 353 L N -0.423 120.702 121.223 -0.165 0.000 2.046 353 L HA -0.111 4.232 4.340 0.005 0.000 0.208 353 L C 1.825 178.455 176.870 -0.401 0.000 1.077 353 L CA 1.563 56.135 54.840 -0.447 0.000 0.747 353 L CB -0.568 41.092 42.059 -0.665 0.000 0.896 353 L HN -0.006 nan 8.230 nan 0.000 0.432 354 F N -3.102 116.705 119.950 -0.238 0.000 2.717 354 F HA 0.116 4.646 4.527 0.005 0.000 0.297 354 F C 2.208 177.769 175.800 -0.398 0.000 1.113 354 F CA 0.206 58.057 58.000 -0.248 0.000 1.319 354 F CB -0.013 38.825 39.000 -0.270 0.000 1.097 354 F HN 0.151 nan 8.300 nan 0.000 0.595 355 H N -2.386 116.643 119.070 -0.068 0.000 2.885 355 H HA 0.245 4.804 4.556 0.005 0.000 0.260 355 H C 0.946 176.000 175.328 -0.456 0.000 0.985 355 H CA 0.710 56.587 56.048 -0.284 0.000 1.210 355 H CB 0.490 29.981 29.762 -0.453 0.000 1.466 355 H HN 0.283 nan 8.280 nan 0.000 0.493 356 H N -0.848 118.278 119.070 0.093 0.000 3.440 356 H HA 0.320 4.878 4.556 0.005 0.000 0.259 356 H C 1.996 177.329 175.328 0.008 0.000 1.120 356 H CA 0.579 56.655 56.048 0.047 0.000 1.191 356 H CB 0.489 30.277 29.762 0.043 0.000 1.537 356 H HN 0.195 nan 8.280 nan 0.000 0.547 357 A N 0.920 123.772 122.820 0.053 0.000 2.139 357 A HA -0.156 4.167 4.320 0.005 0.000 0.221 357 A C 1.340 178.933 177.584 0.015 0.000 1.159 357 A CA 1.700 53.744 52.037 0.012 0.000 0.662 357 A CB -0.134 18.815 19.000 -0.085 0.000 0.796 357 A HN 0.143 nan 8.150 nan 0.000 0.463 358 D N -1.482 118.918 120.400 0.001 0.000 2.402 358 D HA 0.116 4.759 4.640 0.005 0.000 0.216 358 D C 1.358 177.671 176.300 0.021 0.000 1.128 358 D CA 0.973 54.968 54.000 -0.009 0.000 0.833 358 D CB 0.503 41.276 40.800 -0.045 0.000 0.971 358 D HN 0.592 nan 8.370 nan 0.000 0.503 359 S N -1.367 114.366 115.700 0.055 0.000 2.918 359 S HA 0.002 4.475 4.470 0.005 0.000 0.264 359 S C 0.483 175.118 174.600 0.058 0.000 1.078 359 S CA -0.422 57.815 58.200 0.061 0.000 0.918 359 S CB 0.736 63.991 63.200 0.093 0.000 0.882 359 S HN -0.008 nan 8.310 nan 0.000 0.466 360 D N 2.673 123.117 120.400 0.075 0.000 2.371 360 D HA 0.231 4.873 4.640 0.005 0.000 0.256 360 D C 1.092 177.421 176.300 0.048 0.000 1.193 360 D CA -0.050 53.980 54.000 0.050 0.000 0.881 360 D CB 1.087 41.919 40.800 0.053 0.000 1.143 360 D HN 0.289 nan 8.370 nan 0.000 0.473 361 K N 3.230 123.648 120.400 0.030 0.000 2.059 361 K HA -0.249 4.074 4.320 0.005 0.000 0.212 361 K C 1.204 177.824 176.600 0.034 0.000 1.050 361 K CA 1.358 57.661 56.287 0.027 0.000 0.927 361 K CB 0.107 32.617 32.500 0.015 0.000 0.714 361 K HN 0.503 nan 8.250 nan 0.000 0.447 362 E N 0.813 121.035 120.200 0.036 0.000 2.051 362 E HA -0.184 4.169 4.350 0.005 0.000 0.192 362 E C 2.195 178.840 176.600 0.075 0.000 0.991 362 E CA 1.215 57.639 56.400 0.040 0.000 0.799 362 E CB -0.246 29.474 29.700 0.034 0.000 0.748 362 E HN 0.424 nan 8.360 nan 0.000 0.449 363 L N 0.760 122.057 121.223 0.124 0.000 2.201 363 L HA -0.163 4.180 4.340 0.005 0.000 0.212 363 L C 2.549 179.562 176.870 0.237 0.000 1.105 363 L CA 0.866 55.854 54.840 0.247 0.000 0.775 363 L CB -0.353 41.838 42.059 0.220 0.000 0.913 363 L HN 0.093 nan 8.230 nan 0.000 0.440 364 Q N 0.030 119.906 119.800 0.126 0.000 2.167 364 Q HA -0.101 4.241 4.340 0.005 0.000 0.202 364 Q C 2.177 178.216 176.000 0.065 0.000 0.970 364 Q CA 1.362 57.220 55.803 0.090 0.000 0.855 364 Q CB -0.149 28.619 28.738 0.049 0.000 0.911 364 Q HN 0.543 nan 8.270 nan 0.000 0.438 365 A N 0.240 123.083 122.820 0.039 0.000 2.238 365 A HA -0.011 4.312 4.320 0.005 0.000 0.208 365 A C 0.561 178.121 177.584 -0.039 0.000 1.177 365 A CA 0.148 52.186 52.037 0.001 0.000 0.804 365 A CB 0.095 19.091 19.000 -0.007 0.000 0.823 365 A HN 0.225 nan 8.150 nan 0.000 0.482 366 Q N -0.282 119.486 119.800 -0.053 0.000 2.342 366 Q HA 0.390 4.733 4.340 0.005 0.000 0.267 366 Q C -0.570 175.315 176.000 -0.192 0.000 1.038 366 Q CA -0.114 55.535 55.803 -0.257 0.000 0.832 366 Q CB 1.412 29.800 28.738 -0.584 0.000 1.323 366 Q HN 0.470 nan 8.270 nan 0.000 0.448 367 D N -0.299 119.976 120.400 -0.209 0.000 2.500 367 D HA 0.103 4.746 4.640 0.005 0.000 0.218 367 D C -0.546 175.770 176.300 0.028 0.000 1.140 367 D CA 0.042 54.057 54.000 0.024 0.000 0.830 367 D CB 0.871 41.683 40.800 0.020 0.000 1.055 367 D HN 0.237 nan 8.370 nan 0.000 0.512 368 T N 0.447 114.833 114.554 -0.280 0.000 2.847 368 T HA 0.532 4.885 4.350 0.005 0.000 0.291 368 T C -1.227 173.232 174.700 -0.400 0.000 0.998 368 T CA -0.500 61.504 62.100 -0.160 0.000 0.967 368 T CB 0.790 69.586 68.868 -0.120 0.000 0.954 368 T HN -0.053 nan 8.240 nan 0.000 0.441 369 F N 1.099 121.019 119.950 -0.051 0.000 2.654 369 F HA 0.734 5.264 4.527 0.005 0.000 0.334 369 F C 0.360 176.093 175.800 -0.112 0.000 1.078 369 F CA -1.495 56.456 58.000 -0.082 0.000 0.986 369 F CB 1.591 40.525 39.000 -0.110 0.000 1.362 369 F HN 0.253 nan 8.300 nan 0.000 0.498 370 R N 0.094 120.668 120.500 0.123 0.000 2.686 370 R HA 0.737 5.080 4.340 0.005 0.000 0.286 370 R C -1.316 175.014 176.300 0.050 0.000 0.969 370 R CA -0.230 55.892 56.100 0.037 0.000 0.898 370 R CB 2.095 32.397 30.300 0.003 0.000 1.183 370 R HN 0.853 nan 8.270 nan 0.000 0.456 371 T N 1.668 116.244 114.554 0.036 0.000 2.769 371 T HA 0.399 4.752 4.350 0.005 0.000 0.306 371 T C -1.791 172.921 174.700 0.020 0.000 1.400 371 T CA -0.573 61.555 62.100 0.047 0.000 1.007 371 T CB 1.802 70.710 68.868 0.067 0.000 1.392 371 T HN 0.551 nan 8.240 nan 0.000 0.500 372 Q N 0.811 120.634 119.800 0.038 0.000 2.413 372 Q HA 0.884 5.227 4.340 0.005 0.000 0.276 372 Q C -1.169 174.898 176.000 0.111 0.000 1.099 372 Q CA -0.555 55.215 55.803 -0.054 0.000 0.814 372 Q CB 2.121 30.848 28.738 -0.018 0.000 1.379 372 Q HN 0.665 nan 8.270 nan 0.000 0.436 373 F N -1.872 118.164 119.950 0.143 0.000 3.031 373 F HA 0.619 5.149 4.527 0.005 0.000 0.326 373 F C -2.068 173.861 175.800 0.215 0.000 1.143 373 F CA -1.696 56.386 58.000 0.137 0.000 0.871 373 F CB 0.585 39.558 39.000 -0.045 0.000 1.377 373 F HN 0.495 nan 8.300 nan 0.000 0.462 374 Y N -0.267 120.273 120.300 0.401 0.000 2.462 374 Y HA 0.829 5.382 4.550 0.005 0.000 0.346 374 Y C -1.399 174.590 175.900 0.149 0.000 0.976 374 Y CA -1.963 56.172 58.100 0.058 0.000 1.044 374 Y CB 1.360 39.614 38.460 -0.343 0.000 1.230 374 Y HN 0.570 nan 8.280 nan 0.000 0.455 375 V N 3.250 123.267 119.914 0.172 0.000 2.461 375 V HA 0.120 4.243 4.120 0.005 0.000 0.275 375 V C 0.985 177.148 176.094 0.116 0.000 1.047 375 V CA 0.516 62.849 62.300 0.055 0.000 0.955 375 V CB 1.006 32.791 31.823 -0.063 0.000 0.988 375 V HN 1.126 nan 8.190 nan 0.000 0.471 376 T N 1.564 116.158 114.554 0.067 0.000 3.010 376 T HA 0.157 4.510 4.350 0.005 0.000 0.252 376 T C 0.536 175.299 174.700 0.104 0.000 1.047 376 T CA 0.321 62.486 62.100 0.109 0.000 1.140 376 T CB 0.288 69.187 68.868 0.052 0.000 0.885 376 T HN 0.534 nan 8.240 nan 0.000 0.464 377 K N -0.019 120.441 120.400 0.100 0.000 2.562 377 K HA 0.574 4.896 4.320 0.005 0.000 0.267 377 K C -2.123 174.586 176.600 0.183 0.000 0.938 377 K CA -0.955 55.409 56.287 0.128 0.000 0.840 377 K CB 2.005 34.556 32.500 0.084 0.000 1.390 377 K HN 0.222 nan 8.250 nan 0.000 0.428 378 I N 2.881 123.592 120.570 0.235 0.000 2.406 378 I HA 0.322 4.495 4.170 0.005 0.000 0.290 378 I C -0.534 175.689 176.117 0.176 0.000 0.999 378 I CA -0.706 60.750 61.300 0.259 0.000 1.124 378 I CB 1.943 40.193 38.000 0.417 0.000 1.289 378 I HN 0.540 nan 8.210 nan 0.000 0.441 379 E N 7.384 127.605 120.200 0.034 0.000 2.212 379 E HA 0.420 4.773 4.350 0.005 0.000 0.268 379 E C -2.492 174.087 176.600 -0.035 0.000 0.902 379 E CA -1.941 54.485 56.400 0.044 0.000 0.779 379 E CB 2.094 31.800 29.700 0.011 0.000 1.172 379 E HN 0.313 nan 8.360 nan 0.000 0.409 380 P HA 0.017 nan 4.420 nan 0.000 0.274 380 P C 0.160 177.627 177.300 0.279 0.000 1.231 380 P CA -0.076 63.124 63.100 0.167 0.000 0.790 380 P CB 1.167 32.960 31.700 0.156 0.000 0.951 381 S N 0.235 116.044 115.700 0.182 0.000 2.365 381 S HA -0.174 4.299 4.470 0.005 0.000 0.225 381 S C 0.911 175.595 174.600 0.140 0.000 1.039 381 S CA 1.371 59.672 58.200 0.168 0.000 1.033 381 S CB -0.841 62.418 63.200 0.097 0.000 0.887 381 S HN 0.641 nan 8.310 nan 0.000 0.447 382 D N 1.543 121.997 120.400 0.090 0.000 2.346 382 D HA 0.144 4.787 4.640 0.005 0.000 0.260 382 D C 0.959 177.183 176.300 -0.126 0.000 1.252 382 D CA -0.069 53.925 54.000 -0.010 0.000 0.895 382 D CB 0.937 41.742 40.800 0.008 0.000 1.097 382 D HN -0.061 nan 8.370 nan 0.000 0.489 383 V N 4.937 124.610 119.914 -0.402 0.000 2.546 383 V HA -0.259 3.864 4.120 0.005 0.000 0.254 383 V C 2.332 178.003 176.094 -0.706 0.000 1.076 383 V CA 1.617 63.276 62.300 -1.069 0.000 1.087 383 V CB -0.416 30.782 31.823 -1.041 0.000 0.674 383 V HN 0.577 nan 8.190 nan 0.000 0.470 384 K N -0.263 119.885 120.400 -0.421 0.000 2.209 384 K HA -0.127 4.196 4.320 0.005 0.000 0.204 384 K C 1.762 178.152 176.600 -0.350 0.000 1.048 384 K CA 0.956 56.960 56.287 -0.472 0.000 0.940 384 K CB -0.039 32.143 32.500 -0.531 0.000 0.729 384 K HN 0.419 nan 8.250 nan 0.000 0.451 385 E N -0.829 119.322 120.200 -0.081 0.000 2.465 385 E HA -0.062 4.291 4.350 0.005 0.000 0.191 385 E C 0.947 177.671 176.600 0.206 0.000 1.053 385 E CA 0.164 56.619 56.400 0.091 0.000 0.869 385 E CB 0.117 29.893 29.700 0.128 0.000 0.977 385 E HN 0.345 nan 8.360 nan 0.000 0.483 386 W N 0.949 122.213 121.300 -0.061 0.000 2.363 386 W HA -0.072 4.591 4.660 0.005 0.000 0.296 386 W C 0.854 177.355 176.519 -0.030 0.000 1.212 386 W CA 0.430 57.775 57.345 0.000 0.000 1.260 386 W CB -0.350 29.141 29.460 0.051 0.000 1.131 386 W HN -0.264 nan 8.180 nan 0.000 0.530 387 V N 2.639 122.593 119.914 0.067 0.000 2.370 387 V HA 0.233 4.356 4.120 0.005 0.000 0.279 387 V C 0.305 176.357 176.094 -0.070 0.000 1.029 387 V CA -0.885 61.316 62.300 -0.166 0.000 0.870 387 V CB 1.008 32.612 31.823 -0.366 0.000 0.984 387 V HN -0.233 nan 8.190 nan 0.000 0.451 388 K N 2.715 123.074 120.400 -0.070 0.000 2.295 388 K HA 0.623 4.946 4.320 0.005 0.000 0.239 388 K C 0.199 176.794 176.600 -0.009 0.000 0.991 388 K CA -0.584 55.690 56.287 -0.022 0.000 0.845 388 K CB 2.315 34.796 32.500 -0.032 0.000 1.197 388 K HN 0.751 nan 8.250 nan 0.000 0.441 389 G N 0.571 109.383 108.800 0.020 0.000 2.372 389 G HA2 0.298 4.261 3.960 0.005 0.000 0.283 389 G HA3 0.298 4.261 3.960 0.005 0.000 0.283 389 G C -1.435 173.528 174.900 0.104 0.000 1.177 389 G CA 0.004 45.128 45.100 0.040 0.000 0.842 389 G HN 0.422 nan 8.290 nan 0.000 0.503 390 Y N 1.710 121.985 120.300 -0.040 0.000 2.376 390 Y HA 0.409 4.962 4.550 0.005 0.000 0.340 390 Y C -0.800 175.087 175.900 -0.022 0.000 0.965 390 Y CA -1.628 56.451 58.100 -0.036 0.000 1.078 390 Y CB 2.267 40.705 38.460 -0.036 0.000 1.193 390 Y HN 0.450 nan 8.280 nan 0.000 0.452 391 D N 6.246 126.315 120.400 -0.551 0.000 2.443 391 D HA 0.193 4.836 4.640 0.005 0.000 0.221 391 D C 0.697 176.512 176.300 -0.809 0.000 1.097 391 D CA -0.164 53.543 54.000 -0.488 0.000 0.865 391 D CB 0.842 41.484 40.800 -0.264 0.000 1.034 391 D HN 0.751 nan 8.370 nan 0.000 0.511 392 R N 2.828 122.940 120.500 -0.646 0.000 2.139 392 R HA -0.164 4.179 4.340 0.005 0.000 0.243 392 R C 1.434 177.591 176.300 -0.239 0.000 1.145 392 R CA 1.077 56.918 56.100 -0.432 0.000 0.976 392 R CB 0.107 30.332 30.300 -0.124 0.000 0.866 392 R HN 0.452 nan 8.270 nan 0.000 0.449 393 K N -0.668 119.615 120.400 -0.195 0.000 2.098 393 K HA -0.030 4.293 4.320 0.005 0.000 0.203 393 K C 1.964 178.504 176.600 -0.099 0.000 1.051 393 K CA 1.314 57.536 56.287 -0.109 0.000 0.957 393 K CB -0.049 32.403 32.500 -0.081 0.000 0.738 393 K HN -0.008 nan 8.250 nan 0.000 0.447 394 T N 0.169 114.643 114.554 -0.133 0.000 3.107 394 T HA 0.017 4.370 4.350 0.005 0.000 0.249 394 T C -0.198 174.458 174.700 -0.074 0.000 1.096 394 T CA 0.079 62.127 62.100 -0.087 0.000 1.012 394 T CB -0.017 68.804 68.868 -0.078 0.000 0.977 394 T HN 0.041 nan 8.240 nan 0.000 0.527 395 K N 1.390 121.711 120.400 -0.131 0.000 3.071 395 K HA -0.131 4.192 4.320 0.005 0.000 0.265 395 K C -0.492 176.163 176.600 0.091 0.000 1.060 395 K CA 0.855 57.149 56.287 0.011 0.000 0.767 395 K CB -1.909 30.647 32.500 0.093 0.000 1.241 395 K HN 0.544 nan 8.250 nan 0.000 0.486 396 K N 0.233 120.619 120.400 -0.023 0.000 2.385 396 K HA 0.502 4.825 4.320 0.005 0.000 0.248 396 K C 0.156 176.810 176.600 0.091 0.000 0.955 396 K CA -0.652 55.664 56.287 0.047 0.000 0.816 396 K CB 2.046 34.543 32.500 -0.006 0.000 1.250 396 K HN 0.196 nan 8.250 nan 0.000 0.434 397 S N -0.298 115.466 115.700 0.107 0.000 2.638 397 S HA 0.755 5.228 4.470 0.005 0.000 0.302 397 S C -0.628 173.990 174.600 0.029 0.000 1.096 397 S CA -0.707 57.552 58.200 0.099 0.000 0.953 397 S CB 1.646 64.882 63.200 0.061 0.000 1.107 397 S HN 0.605 nan 8.310 nan 0.000 0.503 398 S N -0.028 115.683 115.700 0.020 0.000 2.596 398 S HA 0.658 5.131 4.470 0.005 0.000 0.270 398 S C -0.421 174.183 174.600 0.008 0.000 1.155 398 S CA -0.869 57.334 58.200 0.005 0.000 0.827 398 S CB 1.052 64.249 63.200 -0.006 0.000 1.130 398 S HN 0.944 nan 8.310 nan 0.000 0.467 399 S N 0.029 115.732 115.700 0.004 0.000 2.558 399 S HA 0.138 4.611 4.470 0.005 0.000 0.287 399 S C 0.337 174.938 174.600 0.001 0.000 1.321 399 S CA -0.516 57.694 58.200 0.018 0.000 1.048 399 S CB -0.434 62.757 63.200 -0.015 0.000 0.844 399 S HN 0.608 nan 8.310 nan 0.000 0.512 400 L N 4.368 125.628 121.223 0.062 0.000 2.650 400 L HA 0.146 4.489 4.340 0.005 0.000 0.239 400 L C 0.465 177.278 176.870 -0.094 0.000 1.412 400 L CA 0.194 55.066 54.840 0.053 0.000 1.219 400 L CB -0.704 41.470 42.059 0.192 0.000 1.534 400 L HN 0.606 nan 8.230 nan 0.000 0.430 407 G N 1.967 110.763 108.800 -0.006 0.000 2.336 407 G HA2 0.101 4.064 3.960 0.005 0.000 0.286 407 G HA3 0.101 4.064 3.960 0.005 0.000 0.286 407 G C -1.947 172.960 174.900 0.012 0.000 1.269 407 G CA -0.768 44.332 45.100 -0.000 0.000 0.873 407 G HN 0.388 nan 8.290 nan 0.000 0.494 408 D N 0.781 121.201 120.400 0.034 0.000 2.264 408 D HA 0.462 5.105 4.640 0.005 0.000 0.250 408 D C -0.116 176.223 176.300 0.064 0.000 1.113 408 D CA -0.295 53.736 54.000 0.052 0.000 0.871 408 D CB 0.652 41.508 40.800 0.092 0.000 1.167 408 D HN 0.242 nan 8.370 nan 0.000 0.447 409 N N 2.686 121.402 118.700 0.026 0.000 2.488 409 N HA 0.385 5.127 4.740 0.005 0.000 0.274 409 N C -0.105 175.383 175.510 -0.036 0.000 1.111 409 N CA -0.081 52.958 53.050 -0.018 0.000 0.974 409 N CB 0.771 39.225 38.487 -0.056 0.000 1.089 409 N HN 0.455 nan 8.380 nan 0.000 0.465 410 I N -2.611 117.907 120.570 -0.086 0.000 3.102 410 I HA 0.566 4.739 4.170 0.005 0.000 0.310 410 I C -1.280 174.739 176.117 -0.163 0.000 1.246 410 I CA -1.067 60.177 61.300 -0.093 0.000 0.979 410 I CB 1.574 39.517 38.000 -0.094 0.000 1.267 410 I HN 0.063 nan 8.210 nan 0.000 0.451 411 F N 1.569 121.512 119.950 -0.011 0.000 2.394 411 F HA 0.477 5.007 4.527 0.005 0.000 0.340 411 F C 0.514 176.224 175.800 -0.151 0.000 1.105 411 F CA 0.060 58.059 58.000 -0.001 0.000 1.124 411 F CB 1.521 40.588 39.000 0.112 0.000 1.145 411 F HN 0.536 nan 8.300 nan 0.000 0.505 412 Q N 3.762 123.546 119.800 -0.026 0.000 3.300 412 Q HA 0.387 4.730 4.340 0.005 0.000 0.271 412 Q C -1.900 173.976 176.000 -0.207 0.000 0.926 412 Q CA -0.208 55.357 55.803 -0.397 0.000 0.788 412 Q CB 1.114 29.504 28.738 -0.580 0.000 1.385 412 Q HN 0.506 nan 8.270 nan 0.000 0.424 413 V N 1.987 121.813 119.914 -0.147 0.000 2.532 413 V HA 0.385 4.508 4.120 0.005 0.000 0.295 413 V C -0.357 175.486 176.094 -0.419 0.000 1.041 413 V CA -0.514 61.519 62.300 -0.446 0.000 0.926 413 V CB 1.798 33.115 31.823 -0.843 0.000 0.992 413 V HN 0.563 nan 8.190 nan 0.000 0.457 414 Q N 3.633 123.165 119.800 -0.446 0.000 2.339 414 Q HA 0.491 4.834 4.340 0.005 0.000 0.268 414 Q C -1.600 174.210 176.000 -0.317 0.000 1.027 414 Q CA -0.385 55.216 55.803 -0.336 0.000 0.759 414 Q CB 1.106 29.756 28.738 -0.146 0.000 1.244 414 Q HN 0.665 nan 8.270 nan 0.000 0.464 415 F N 2.784 122.634 119.950 -0.167 0.000 2.384 415 F HA 0.326 4.856 4.527 0.005 0.000 0.338 415 F C -0.157 175.541 175.800 -0.171 0.000 1.103 415 F CA -1.023 56.883 58.000 -0.156 0.000 1.157 415 F CB 0.922 39.822 39.000 -0.166 0.000 1.167 415 F HN 0.358 nan 8.300 nan 0.000 0.529 416 L N 4.745 126.012 121.223 0.074 0.000 2.276 416 L HA 0.459 4.801 4.340 0.005 0.000 0.286 416 L C -0.099 176.697 176.870 -0.123 0.000 1.024 416 L CA -0.609 54.196 54.840 -0.057 0.000 0.826 416 L CB 1.003 43.038 42.059 -0.039 0.000 1.211 416 L HN 0.420 nan 8.230 nan 0.000 0.422 417 V N 1.712 121.474 119.914 -0.253 0.000 3.166 417 V HA 0.836 4.959 4.120 0.005 0.000 0.317 417 V C -0.489 175.414 176.094 -0.319 0.000 1.136 417 V CA -0.769 61.309 62.300 -0.371 0.000 1.035 417 V CB 2.312 33.646 31.823 -0.814 0.000 1.110 417 V HN 0.739 nan 8.190 nan 0.000 0.450 418 K N 0.136 120.250 120.400 -0.476 0.000 2.597 418 K HA 0.539 4.862 4.320 0.005 0.000 0.282 418 K C -2.187 174.138 176.600 -0.459 0.000 0.975 418 K CA -0.229 55.800 56.287 -0.430 0.000 0.867 418 K CB 2.165 34.365 32.500 -0.499 0.000 1.465 418 K HN 1.197 nan 8.250 nan 0.000 0.417 419 D N 0.405 120.740 120.400 -0.110 0.000 2.752 419 D HA 0.332 4.975 4.640 0.005 0.000 0.313 419 D C 0.463 176.866 176.300 0.171 0.000 1.225 419 D CA -0.176 53.901 54.000 0.130 0.000 0.976 419 D CB 0.604 41.467 40.800 0.106 0.000 1.443 419 D HN 0.438 nan 8.370 nan 0.000 0.515 420 A N 0.147 123.057 122.820 0.150 0.000 1.940 420 A HA -0.138 4.185 4.320 0.005 0.000 0.219 420 A C 2.008 179.598 177.584 0.010 0.000 1.176 420 A CA 3.042 55.120 52.037 0.069 0.000 0.631 420 A CB -1.228 17.763 19.000 -0.015 0.000 0.814 420 A HN 0.753 nan 8.150 nan 0.000 0.446 421 S N -0.888 114.806 115.700 -0.009 0.000 2.474 421 S HA -0.074 4.399 4.470 0.005 0.000 0.235 421 S C 1.361 175.947 174.600 -0.023 0.000 0.997 421 S CA 1.659 59.839 58.200 -0.033 0.000 0.949 421 S CB -0.723 62.458 63.200 -0.032 0.000 0.766 421 S HN 0.861 nan 8.310 nan 0.000 0.517 422 T N -2.425 112.132 114.554 0.004 0.000 3.170 422 T HA 0.303 4.656 4.350 0.005 0.000 0.288 422 T C 1.333 176.082 174.700 0.083 0.000 0.992 422 T CA 0.032 62.157 62.100 0.043 0.000 0.909 422 T CB 0.060 68.973 68.868 0.075 0.000 1.133 422 T HN 0.372 nan 8.240 nan 0.000 0.530 423 Q N 1.101 120.954 119.800 0.089 0.000 2.156 423 Q HA -0.133 4.210 4.340 0.005 0.000 0.211 423 Q C 1.676 177.739 176.000 0.105 0.000 0.995 423 Q CA 1.769 57.653 55.803 0.135 0.000 0.877 423 Q CB -0.344 28.471 28.738 0.128 0.000 0.920 423 Q HN 0.656 nan 8.270 nan 0.000 0.416 424 L N 1.028 122.290 121.223 0.064 0.000 2.375 424 L HA 0.018 4.361 4.340 0.005 0.000 0.215 424 L C 0.921 177.815 176.870 0.040 0.000 1.108 424 L CA -0.058 54.812 54.840 0.050 0.000 0.830 424 L CB -0.469 41.610 42.059 0.033 0.000 0.959 424 L HN 0.314 nan 8.230 nan 0.000 0.457 425 N N -0.656 118.069 118.700 0.042 0.000 2.317 425 N HA -0.123 4.620 4.740 0.005 0.000 0.245 425 N C 0.274 175.798 175.510 0.025 0.000 1.294 425 N CA -0.159 52.909 53.050 0.030 0.000 0.924 425 N CB 0.034 38.542 38.487 0.036 0.000 1.186 425 N HN -0.042 nan 8.380 nan 0.000 0.495 426 N N -0.512 118.190 118.700 0.003 0.000 2.346 426 N HA 0.024 4.766 4.740 0.005 0.000 0.225 426 N C -0.974 174.497 175.510 -0.065 0.000 1.144 426 N CA -0.271 52.768 53.050 -0.019 0.000 0.837 426 N CB -0.278 38.198 38.487 -0.018 0.000 1.069 426 N HN 0.433 nan 8.380 nan 0.000 0.487 427 N N -0.535 118.109 118.700 -0.093 0.000 2.471 427 N HA 0.291 5.034 4.740 0.005 0.000 0.288 427 N C -0.854 174.443 175.510 -0.356 0.000 1.220 427 N CA -0.138 52.742 53.050 -0.284 0.000 0.893 427 N CB 1.855 40.074 38.487 -0.446 0.000 1.256 427 N HN -0.111 nan 8.380 nan 0.000 0.534 428 T N 0.055 114.249 114.554 -0.601 0.000 2.933 428 T HA 0.594 4.947 4.350 0.005 0.000 0.305 428 T C -1.741 172.490 174.700 -0.780 0.000 1.092 428 T CA -0.428 61.400 62.100 -0.455 0.000 1.008 428 T CB 0.283 69.009 68.868 -0.237 0.000 1.102 428 T HN 0.260 nan 8.240 nan 0.000 0.469 429 Y N 1.681 121.705 120.300 -0.460 0.000 2.468 429 Y HA 0.620 5.173 4.550 0.005 0.000 0.342 429 Y C 0.830 176.459 175.900 -0.452 0.000 1.021 429 Y CA -1.224 56.466 58.100 -0.684 0.000 1.079 429 Y CB 1.223 38.788 38.460 -1.491 0.000 1.226 429 Y HN 0.355 nan 8.280 nan 0.000 0.460 430 R N 1.616 122.048 120.500 -0.113 0.000 2.234 430 R HA 0.581 4.924 4.340 0.005 0.000 0.324 430 R C -1.363 175.032 176.300 0.158 0.000 1.054 430 R CA -0.541 55.570 56.100 0.018 0.000 0.912 430 R CB 0.890 31.219 30.300 0.047 0.000 1.030 430 R HN 0.405 nan 8.270 nan 0.000 0.455 431 V N 5.921 125.851 119.914 0.027 0.000 2.531 431 V HA 0.371 4.494 4.120 0.005 0.000 0.301 431 V C -0.134 175.919 176.094 -0.069 0.000 1.034 431 V CA -0.786 61.544 62.300 0.048 0.000 0.865 431 V CB 1.848 33.632 31.823 -0.066 0.000 0.995 431 V HN 0.583 nan 8.190 nan 0.000 0.424 432 L N 4.800 125.929 121.223 -0.156 0.000 2.344 432 L HA 0.620 4.963 4.340 0.005 0.000 0.272 432 L C -0.542 176.168 176.870 -0.267 0.000 1.035 432 L CA -0.717 53.908 54.840 -0.358 0.000 0.807 432 L CB 1.572 43.176 42.059 -0.759 0.000 1.237 432 L HN 0.458 nan 8.230 nan 0.000 0.442 433 L N 2.548 123.629 121.223 -0.237 0.000 2.556 433 L HA 0.389 4.732 4.340 0.005 0.000 0.243 433 L C -1.353 175.609 176.870 0.153 0.000 1.331 433 L CA -0.012 54.722 54.840 -0.177 0.000 0.927 433 L CB 0.010 41.785 42.059 -0.473 0.000 1.219 433 L HN 0.261 nan 8.230 nan 0.000 0.490 434 Y N 0.793 121.010 120.300 -0.139 0.000 2.417 434 Y HA 0.341 4.894 4.550 0.005 0.000 0.336 434 Y C 1.571 177.432 175.900 -0.065 0.000 0.961 434 Y CA -0.943 57.093 58.100 -0.107 0.000 1.215 434 Y CB 1.080 39.457 38.460 -0.138 0.000 1.120 434 Y HN 0.522 nan 8.280 nan 0.000 0.499 435 T N -2.078 112.541 114.554 0.108 0.000 3.144 435 T HA -0.070 4.283 4.350 0.005 0.000 0.249 435 T C 1.502 176.214 174.700 0.021 0.000 1.089 435 T CA -0.094 62.065 62.100 0.098 0.000 0.989 435 T CB 0.162 69.157 68.868 0.211 0.000 0.992 435 T HN 0.512 nan 8.240 nan 0.000 0.540 436 Q N 2.019 121.751 119.800 -0.113 0.000 2.248 436 Q HA -0.189 4.154 4.340 0.005 0.000 0.208 436 Q C 0.461 176.427 176.000 -0.058 0.000 0.984 436 Q CA 1.681 57.354 55.803 -0.217 0.000 0.875 436 Q CB -0.589 27.683 28.738 -0.776 0.000 0.910 436 Q HN 0.507 nan 8.270 nan 0.000 0.433 437 D N -0.498 119.893 120.400 -0.015 0.000 2.395 437 D HA 0.251 4.893 4.640 0.005 0.000 0.213 437 D C 0.859 177.190 176.300 0.052 0.000 1.110 437 D CA 0.716 54.737 54.000 0.034 0.000 0.835 437 D CB 0.971 41.793 40.800 0.037 0.000 0.965 437 D HN 0.478 nan 8.370 nan 0.000 0.505 438 G N 0.907 109.743 108.800 0.060 0.000 2.279 438 G HA2 -0.244 3.719 3.960 0.005 0.000 0.223 438 G HA3 -0.244 3.719 3.960 0.005 0.000 0.223 438 G C 0.371 175.319 174.900 0.081 0.000 1.015 438 G CA -0.361 44.784 45.100 0.075 0.000 0.621 438 G HN 0.309 nan 8.290 nan 0.000 0.506 439 L N 1.590 122.856 121.223 0.072 0.000 2.562 439 L HA 0.391 4.734 4.340 0.005 0.000 0.271 439 L C 1.768 178.683 176.870 0.075 0.000 1.167 439 L CA 1.145 56.028 54.840 0.072 0.000 0.917 439 L CB -0.102 41.993 42.059 0.061 0.000 1.187 439 L HN 1.283 nan 8.230 nan 0.000 0.482 440 G N 2.551 111.403 108.800 0.085 0.000 2.143 440 G HA2 -0.337 3.626 3.960 0.005 0.000 0.248 440 G HA3 -0.337 3.626 3.960 0.005 0.000 0.248 440 G C 1.050 176.013 174.900 0.106 0.000 0.991 440 G CA 0.481 45.633 45.100 0.086 0.000 0.689 440 G HN 0.867 nan 8.290 nan 0.000 0.522 441 A N 0.095 122.996 122.820 0.136 0.000 1.978 441 A HA -0.052 4.270 4.320 0.005 0.000 0.220 441 A C 1.891 179.602 177.584 0.212 0.000 1.170 441 A CA 2.002 54.158 52.037 0.198 0.000 0.636 441 A CB -0.220 18.881 19.000 0.168 0.000 0.810 441 A HN 0.499 nan 8.150 nan 0.000 0.448 442 N N -1.624 117.165 118.700 0.148 0.000 2.238 442 N HA 0.124 4.867 4.740 0.005 0.000 0.222 442 N C 0.682 176.229 175.510 0.062 0.000 1.133 442 N CA -0.168 52.957 53.050 0.126 0.000 0.854 442 N CB -0.076 38.465 38.487 0.090 0.000 1.041 442 N HN 0.481 nan 8.380 nan 0.000 0.510 443 F N 0.960 120.820 119.950 -0.148 0.000 2.091 443 F HA -0.168 4.362 4.527 0.005 0.000 0.299 443 F C 1.233 176.825 175.800 -0.346 0.000 1.103 443 F CA 1.720 59.526 58.000 -0.322 0.000 1.228 443 F CB -0.156 38.499 39.000 -0.576 0.000 0.984 443 F HN -0.047 nan 8.300 nan 0.000 0.477 444 F N 0.165 120.131 119.950 0.026 0.000 2.797 444 F HA 0.112 4.642 4.527 0.005 0.000 0.302 444 F C 0.854 176.661 175.800 0.012 0.000 1.130 444 F CA 0.309 58.315 58.000 0.011 0.000 1.387 444 F CB -0.403 38.655 39.000 0.097 0.000 1.107 444 F HN -0.030 nan 8.300 nan 0.000 0.577 445 N N 0.442 119.231 118.700 0.148 0.000 2.747 445 N HA -0.164 4.579 4.740 0.005 0.000 0.249 445 N C -1.191 174.426 175.510 0.178 0.000 1.107 445 N CA 0.555 53.675 53.050 0.117 0.000 0.707 445 N CB -1.558 36.963 38.487 0.057 0.000 1.054 445 N HN 0.084 nan 8.380 nan 0.000 0.555 446 V N 0.350 120.429 119.914 0.276 0.000 2.559 446 V HA 0.176 4.299 4.120 0.005 0.000 0.289 446 V C 0.441 176.773 176.094 0.397 0.000 1.036 446 V CA -1.013 61.465 62.300 0.298 0.000 0.887 446 V CB 2.203 34.225 31.823 0.332 0.000 1.022 446 V HN 0.119 nan 8.190 nan 0.000 0.442 447 K N 3.255 123.815 120.400 0.267 0.000 2.436 447 K HA 0.526 4.849 4.320 0.005 0.000 0.275 447 K C 0.653 177.376 176.600 0.206 0.000 0.999 447 K CA 0.148 56.588 56.287 0.255 0.000 0.980 447 K CB 0.891 33.478 32.500 0.146 0.000 0.919 447 K HN 0.895 nan 8.250 nan 0.000 0.484 448 A N 3.357 126.254 122.820 0.129 0.000 2.561 448 A HA 0.028 4.351 4.320 0.005 0.000 0.234 448 A C -0.163 177.338 177.584 -0.139 0.000 1.055 448 A CA 0.478 52.363 52.037 -0.253 0.000 0.756 448 A CB 0.157 18.974 19.000 -0.305 0.000 0.986 448 A HN 0.867 nan 8.150 nan 0.000 0.505 449 D N 0.119 120.404 120.400 -0.192 0.000 2.683 449 D HA 0.087 4.730 4.640 0.005 0.000 0.246 449 D C -1.030 175.207 176.300 -0.104 0.000 1.238 449 D CA -0.556 53.386 54.000 -0.096 0.000 0.759 449 D CB 0.884 41.658 40.800 -0.042 0.000 1.349 449 D HN 0.454 nan 8.370 nan 0.000 0.426 450 N N 2.526 121.197 118.700 -0.050 0.000 2.423 450 N HA 0.008 4.751 4.740 0.005 0.000 0.275 450 N C 1.041 176.523 175.510 -0.046 0.000 1.283 450 N CA 0.245 53.288 53.050 -0.011 0.000 0.932 450 N CB 0.252 38.759 38.487 0.034 0.000 1.185 450 N HN 0.445 nan 8.380 nan 0.000 0.483 451 L N 3.229 124.371 121.223 -0.135 0.000 2.551 451 L HA -0.068 4.275 4.340 0.005 0.000 0.228 451 L C 1.593 178.312 176.870 -0.251 0.000 1.153 451 L CA 0.470 55.180 54.840 -0.218 0.000 0.851 451 L CB -0.358 41.519 42.059 -0.303 0.000 0.959 451 L HN 0.579 nan 8.230 nan 0.000 0.451 452 H N 0.020 119.053 119.070 -0.060 0.000 2.512 452 H HA 0.025 4.584 4.556 0.005 0.000 0.279 452 H C 1.593 176.896 175.328 -0.042 0.000 0.999 452 H CA 0.861 56.878 56.048 -0.051 0.000 1.283 452 H CB 0.557 30.293 29.762 -0.042 0.000 1.421 452 H HN 0.390 nan 8.280 nan 0.000 0.554 453 K N 0.081 120.517 120.400 0.060 0.000 2.344 453 K HA 0.020 4.343 4.320 0.005 0.000 0.200 453 K C 0.759 177.358 176.600 -0.002 0.000 1.132 453 K CA -0.159 56.144 56.287 0.027 0.000 0.935 453 K CB 0.661 33.177 32.500 0.027 0.000 1.089 453 K HN -0.102 nan 8.250 nan 0.000 0.496 454 N N 1.675 120.365 118.700 -0.017 0.000 2.508 454 N HA 0.113 4.856 4.740 0.005 0.000 0.253 454 N C 0.374 175.862 175.510 -0.036 0.000 1.145 454 N CA -0.053 52.984 53.050 -0.022 0.000 0.973 454 N CB 1.060 39.534 38.487 -0.021 0.000 1.305 454 N HN 0.187 nan 8.380 nan 0.000 0.506 455 A N 3.362 126.164 122.820 -0.030 0.000 1.908 455 A HA -0.178 4.145 4.320 0.005 0.000 0.218 455 A C 1.687 179.248 177.584 -0.038 0.000 1.181 455 A CA 1.478 53.492 52.037 -0.038 0.000 0.627 455 A CB -0.225 18.759 19.000 -0.027 0.000 0.818 455 A HN 0.669 nan 8.150 nan 0.000 0.445 456 D N 0.008 120.394 120.400 -0.022 0.000 2.123 456 D HA -0.112 4.531 4.640 0.005 0.000 0.196 456 D C 2.254 178.546 176.300 -0.014 0.000 0.992 456 D CA 1.574 55.566 54.000 -0.014 0.000 0.833 456 D CB -0.296 40.503 40.800 -0.001 0.000 0.954 456 D HN 0.472 nan 8.370 nan 0.000 0.455 457 A N 1.293 124.104 122.820 -0.015 0.000 1.898 457 A HA -0.174 4.149 4.320 0.005 0.000 0.216 457 A C 2.202 179.756 177.584 -0.050 0.000 1.181 457 A CA 1.420 53.453 52.037 -0.006 0.000 0.620 457 A CB -0.520 18.479 19.000 -0.002 0.000 0.819 457 A HN 0.105 nan 8.150 nan 0.000 0.442 458 R N -0.324 120.120 120.500 -0.093 0.000 2.091 458 R HA -0.212 4.131 4.340 0.005 0.000 0.238 458 R C 2.150 178.358 176.300 -0.154 0.000 1.136 458 R CA 2.044 58.048 56.100 -0.160 0.000 0.959 458 R CB -0.182 30.018 30.300 -0.167 0.000 0.856 458 R HN 0.347 nan 8.270 nan 0.000 0.437 459 K N 1.050 121.392 120.400 -0.096 0.000 2.057 459 K HA -0.129 4.194 4.320 0.005 0.000 0.206 459 K C 1.891 178.455 176.600 -0.060 0.000 1.050 459 K CA 1.782 58.023 56.287 -0.076 0.000 0.935 459 K CB -0.116 32.356 32.500 -0.046 0.000 0.715 459 K HN 0.083 nan 8.250 nan 0.000 0.439 460 K N -0.063 120.317 120.400 -0.034 0.000 2.097 460 K HA -0.031 4.292 4.320 0.005 0.000 0.205 460 K C 1.970 178.567 176.600 -0.004 0.000 1.050 460 K CA 1.283 57.572 56.287 0.003 0.000 0.938 460 K CB -0.059 32.465 32.500 0.039 0.000 0.718 460 K HN 0.143 nan 8.250 nan 0.000 0.442 461 L N 0.396 121.573 121.223 -0.078 0.000 2.156 461 L HA -0.133 4.210 4.340 0.005 0.000 0.208 461 L C 2.108 178.820 176.870 -0.263 0.000 1.095 461 L CA 1.098 55.829 54.840 -0.182 0.000 0.770 461 L CB -0.240 41.628 42.059 -0.318 0.000 0.914 461 L HN 0.228 nan 8.230 nan 0.000 0.439 462 E N 0.096 120.144 120.200 -0.255 0.000 2.047 462 E HA -0.208 4.145 4.350 0.005 0.000 0.191 462 E C 1.713 178.272 176.600 -0.069 0.000 0.987 462 E CA 1.234 57.501 56.400 -0.222 0.000 0.799 462 E CB 0.009 29.601 29.700 -0.180 0.000 0.752 462 E HN 0.433 nan 8.360 nan 0.000 0.449 463 D N 0.303 120.685 120.400 -0.029 0.000 2.104 463 D HA -0.115 4.528 4.640 0.005 0.000 0.194 463 D C 2.088 178.434 176.300 0.077 0.000 0.994 463 D CA 0.990 55.003 54.000 0.020 0.000 0.830 463 D CB -0.312 40.500 40.800 0.020 0.000 0.959 463 D HN -0.034 nan 8.370 nan 0.000 0.452 464 S N 0.450 116.226 115.700 0.126 0.000 2.383 464 S HA -0.150 4.323 4.470 0.005 0.000 0.229 464 S C 2.091 176.881 174.600 0.315 0.000 1.030 464 S CA 1.096 59.443 58.200 0.245 0.000 1.002 464 S CB -0.201 63.244 63.200 0.409 0.000 0.829 464 S HN 0.381 nan 8.310 nan 0.000 0.467 465 A N 1.456 124.470 122.820 0.323 0.000 1.902 465 A HA -0.150 4.173 4.320 0.005 0.000 0.217 465 A C 2.016 179.743 177.584 0.239 0.000 1.181 465 A CA 1.439 53.721 52.037 0.408 0.000 0.623 465 A CB -0.496 18.693 19.000 0.316 0.000 0.818 465 A HN 0.537 nan 8.150 nan 0.000 0.443 466 E N -0.900 119.385 120.200 0.141 0.000 2.106 466 E HA -0.148 4.205 4.350 0.005 0.000 0.192 466 E C 1.867 178.518 176.600 0.086 0.000 0.984 466 E CA 0.949 57.407 56.400 0.096 0.000 0.806 466 E CB -0.182 29.552 29.700 0.057 0.000 0.750 466 E HN 0.440 nan 8.360 nan 0.000 0.458 467 L N 0.611 121.887 121.223 0.088 0.000 2.027 467 L HA -0.165 4.178 4.340 0.005 0.000 0.206 467 L C 2.178 179.074 176.870 0.044 0.000 1.074 467 L CA 1.426 56.298 54.840 0.054 0.000 0.745 467 L CB -0.379 41.710 42.059 0.051 0.000 0.898 467 L HN 0.141 nan 8.230 nan 0.000 0.433 468 L N -1.163 120.116 121.223 0.093 0.000 2.131 468 L HA -0.193 4.150 4.340 0.005 0.000 0.210 468 L C 2.111 179.007 176.870 0.043 0.000 1.092 468 L CA 1.720 56.595 54.840 0.057 0.000 0.759 468 L CB -0.876 41.248 42.059 0.108 0.000 0.903 468 L HN 0.467 nan 8.230 nan 0.000 0.435 469 T N -3.866 110.742 114.554 0.090 0.000 3.086 469 T HA 0.018 4.371 4.350 0.005 0.000 0.250 469 T C 0.746 175.487 174.700 0.069 0.000 1.074 469 T CA -0.298 61.859 62.100 0.095 0.000 0.988 469 T CB 0.035 68.982 68.868 0.131 0.000 0.988 469 T HN 0.071 nan 8.240 nan 0.000 0.530 470 K N 1.081 121.502 120.400 0.035 0.000 2.270 470 K HA 0.281 4.604 4.320 0.005 0.000 0.276 470 K C -0.244 176.346 176.600 -0.017 0.000 1.023 470 K CA -0.906 55.399 56.287 0.030 0.000 0.955 470 K CB 0.278 32.787 32.500 0.014 0.000 0.975 470 K HN 0.198 nan 8.250 nan 0.000 0.471 471 F N 4.506 124.401 119.950 -0.091 0.000 2.628 471 F HA -0.065 4.465 4.527 0.005 0.000 0.362 471 F C 0.820 176.512 175.800 -0.181 0.000 1.148 471 F CA 0.921 58.828 58.000 -0.154 0.000 1.352 471 F CB 0.036 38.971 39.000 -0.108 0.000 1.081 471 F HN 0.939 nan 8.300 nan 0.000 0.605 472 N N 1.853 119.624 118.700 -1.548 0.000 2.828 472 N HA -0.244 4.499 4.740 0.005 0.000 0.248 472 N C -0.677 174.458 175.510 -0.625 0.000 1.044 472 N CA 1.088 53.446 53.050 -1.152 0.000 0.851 472 N CB -1.303 36.563 38.487 -1.035 0.000 1.136 472 N HN 0.474 nan 8.380 nan 0.000 0.572 473 S N -0.302 114.993 115.700 -0.676 0.000 2.508 473 S HA 0.657 5.130 4.470 0.005 0.000 0.284 473 S C -0.687 173.537 174.600 -0.627 0.000 1.192 473 S CA -0.268 57.695 58.200 -0.395 0.000 1.070 473 S CB 0.860 63.928 63.200 -0.219 0.000 1.004 473 S HN 0.234 nan 8.310 nan 0.000 0.493 474 Y N 0.600 120.831 120.300 -0.115 0.000 2.609 474 Y HA 0.611 5.164 4.550 0.005 0.000 0.342 474 Y C -0.352 175.432 175.900 -0.192 0.000 1.058 474 Y CA -0.983 57.061 58.100 -0.093 0.000 1.055 474 Y CB 1.352 39.773 38.460 -0.065 0.000 1.292 474 Y HN 0.268 nan 8.280 nan 0.000 0.476 475 V N 1.403 121.188 119.914 -0.215 0.000 2.540 475 V HA 0.325 4.447 4.120 0.005 0.000 0.302 475 V C -1.257 174.549 176.094 -0.480 0.000 1.035 475 V CA -0.750 61.297 62.300 -0.421 0.000 0.873 475 V CB 1.815 33.223 31.823 -0.692 0.000 0.992 475 V HN 0.707 nan 8.190 nan 0.000 0.428 476 D N 3.612 123.858 120.400 -0.256 0.000 2.392 476 D HA 0.722 5.365 4.640 0.005 0.000 0.228 476 D C -0.337 175.892 176.300 -0.119 0.000 1.074 476 D CA 0.061 53.959 54.000 -0.171 0.000 0.838 476 D CB 1.563 42.311 40.800 -0.087 0.000 1.067 476 D HN 0.817 nan 8.370 nan 0.000 0.511 477 A N 2.735 125.495 122.820 -0.101 0.000 2.566 477 A HA 0.700 5.023 4.320 0.005 0.000 0.292 477 A C -1.284 176.316 177.584 0.028 0.000 1.112 477 A CA -0.669 51.374 52.037 0.010 0.000 0.707 477 A CB 1.643 20.696 19.000 0.088 0.000 1.302 477 A HN 0.305 nan 8.150 nan 0.000 0.409 478 V N 1.026 120.952 119.914 0.022 0.000 2.483 478 V HA 0.645 4.768 4.120 0.005 0.000 0.295 478 V C -0.126 175.986 176.094 0.029 0.000 1.035 478 V CA -0.245 62.028 62.300 -0.045 0.000 0.896 478 V CB 1.407 33.089 31.823 -0.237 0.000 0.986 478 V HN 1.201 nan 8.190 nan 0.000 0.447 479 V N 1.760 121.715 119.914 0.069 0.000 3.001 479 V HA 0.752 4.875 4.120 0.005 0.000 0.314 479 V C -0.716 175.505 176.094 0.212 0.000 1.099 479 V CA -0.783 61.603 62.300 0.143 0.000 0.989 479 V CB 2.036 33.950 31.823 0.151 0.000 1.040 479 V HN 0.900 nan 8.190 nan 0.000 0.434 480 E N 1.917 122.241 120.200 0.206 0.000 2.210 480 E HA 0.441 4.794 4.350 0.005 0.000 0.266 480 E C -0.727 175.984 176.600 0.185 0.000 0.883 480 E CA -0.915 55.598 56.400 0.188 0.000 0.761 480 E CB 1.919 31.678 29.700 0.097 0.000 1.156 480 E HN 0.789 nan 8.360 nan 0.000 0.412 481 R N 4.427 125.036 120.500 0.182 0.000 2.267 481 R HA 0.265 4.608 4.340 0.005 0.000 0.319 481 R C -0.688 175.562 176.300 -0.084 0.000 1.067 481 R CA -0.055 56.006 56.100 -0.065 0.000 0.936 481 R CB 0.480 30.759 30.300 -0.036 0.000 1.006 481 R HN 0.509 nan 8.270 nan 0.000 0.452 482 R N 3.461 123.882 120.500 -0.132 0.000 2.538 482 R HA 0.088 4.431 4.340 0.005 0.000 0.292 482 R C -0.520 175.731 176.300 -0.082 0.000 1.008 482 R CA -0.940 55.120 56.100 -0.067 0.000 0.896 482 R CB 1.413 31.708 30.300 -0.009 0.000 1.187 482 R HN 0.760 nan 8.270 nan 0.000 0.440 483 N N 1.733 120.380 118.700 -0.089 0.000 2.702 483 N HA -0.242 4.501 4.740 0.005 0.000 0.255 483 N C 0.539 175.876 175.510 -0.289 0.000 0.983 483 N CA 1.680 54.666 53.050 -0.107 0.000 0.768 483 N CB -0.899 37.591 38.487 0.005 0.000 0.918 483 N HN 1.069 nan 8.380 nan 0.000 0.540 484 G N -2.206 106.339 108.800 -0.424 0.000 2.159 484 G HA2 -0.288 3.675 3.960 0.005 0.000 0.256 484 G HA3 -0.288 3.675 3.960 0.005 0.000 0.256 484 G C 0.069 174.350 174.900 -1.031 0.000 0.977 484 G CA 0.485 45.157 45.100 -0.713 0.000 0.652 484 G HN 0.486 nan 8.290 nan 0.000 0.531 485 F N -1.190 118.508 119.950 -0.420 0.000 2.593 485 F HA 0.724 5.254 4.527 0.005 0.000 0.320 485 F C 0.021 175.494 175.800 -0.544 0.000 1.060 485 F CA -1.478 56.266 58.000 -0.427 0.000 0.940 485 F CB 1.438 40.278 39.000 -0.267 0.000 1.268 485 F HN -0.034 nan 8.300 nan 0.000 0.475 486 Y N 2.597 122.911 120.300 0.023 0.000 2.331 486 Y HA 0.577 5.130 4.550 0.005 0.000 0.338 486 Y C -0.439 175.434 175.900 -0.046 0.000 0.992 486 Y CA -0.828 57.244 58.100 -0.048 0.000 1.121 486 Y CB 1.171 39.563 38.460 -0.113 0.000 1.184 486 Y HN 0.157 nan 8.280 nan 0.000 0.469 487 L N 4.930 126.216 121.223 0.105 0.000 2.322 487 L HA 0.444 4.787 4.340 0.005 0.000 0.281 487 L C -0.421 176.483 176.870 0.056 0.000 1.014 487 L CA -1.029 53.822 54.840 0.017 0.000 0.815 487 L CB 1.417 43.468 42.059 -0.013 0.000 1.247 487 L HN 0.512 nan 8.230 nan 0.000 0.421 488 I N 3.572 124.152 120.570 0.016 0.000 2.588 488 I HA 0.150 4.323 4.170 0.005 0.000 0.283 488 I C 0.243 176.388 176.117 0.047 0.000 1.119 488 I CA 0.293 61.614 61.300 0.034 0.000 1.419 488 I CB 0.774 38.740 38.000 -0.058 0.000 1.394 488 I HN 0.716 nan 8.210 nan 0.000 0.562 489 K N 3.493 123.940 120.400 0.079 0.000 2.568 489 K HA 0.357 4.680 4.320 0.005 0.000 0.273 489 K C -0.956 175.712 176.600 0.114 0.000 0.951 489 K CA -0.687 55.655 56.287 0.092 0.000 0.854 489 K CB 1.756 34.306 32.500 0.083 0.000 1.424 489 K HN 0.347 nan 8.250 nan 0.000 0.427 490 D N 0.079 120.558 120.400 0.132 0.000 2.751 490 D HA -0.134 4.509 4.640 0.005 0.000 0.233 490 D C -1.033 175.348 176.300 0.134 0.000 1.149 490 D CA 1.644 55.735 54.000 0.152 0.000 0.682 490 D CB -1.311 39.649 40.800 0.266 0.000 1.068 490 D HN 0.697 nan 8.370 nan 0.000 0.429 491 T N -0.557 114.076 114.554 0.131 0.000 2.912 491 T HA 0.624 4.977 4.350 0.005 0.000 0.299 491 T C 0.215 174.929 174.700 0.022 0.000 1.052 491 T CA -0.925 61.242 62.100 0.112 0.000 0.996 491 T CB 3.077 72.070 68.868 0.209 0.000 1.070 491 T HN 0.340 nan 8.240 nan 0.000 0.465 492 K N 0.000 120.271 120.400 -0.216 0.000 2.780 492 K HA 0.000 4.323 4.320 0.005 0.000 0.191 492 K CA 0.000 56.010 56.287 -0.462 0.000 0.838 492 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 492 K HN 0.000 nan 8.250 nan 0.000 0.543