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 1qc5_1_A DATA FIRST_RESID 30 DATA SEQUENCE STQLDIVIVL DGSNSIYPWD SVTAFLNDLL ERMDIGPKQT QVGIVQYGEN DATA SEQUENCE VTHEFNLNKY SSTEEVLVAA KKIVQRGGRQ TMTALGTDTA RKEAFTEARG DATA SEQUENCE ARRGVKKVMV IVTDGESHDN HRLKKVIQDC EDENIQRFSI AILGSYNRGN DATA SEQUENCE LSTEKFVEEI KSIASEPTEK HFFNVSDEIA LVTIVKTLGE RI 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.614 174.600 0.023 0.000 1.055 30 S CA 0.000 58.211 58.200 0.019 0.000 1.107 30 S CB 0.000 63.210 63.200 0.016 0.000 0.593 31 T N 0.983 115.552 114.554 0.025 0.000 2.785 31 T HA 0.452 4.796 4.350 -0.010 0.000 0.341 31 T C -0.736 173.983 174.700 0.032 0.000 1.093 31 T CA -0.015 62.103 62.100 0.030 0.000 1.103 31 T CB 0.011 68.896 68.868 0.028 0.000 1.011 31 T HN 0.517 nan 8.240 nan 0.000 0.549 32 Q N 0.103 119.927 119.800 0.040 0.000 2.844 32 Q HA 0.452 4.786 4.340 -0.010 0.000 0.230 32 Q C -1.991 174.044 176.000 0.059 0.000 1.005 32 Q CA -0.587 55.244 55.803 0.045 0.000 1.020 32 Q CB 1.607 30.371 28.738 0.043 0.000 1.920 32 Q HN 0.701 nan 8.270 nan 0.000 0.488 33 L N 2.119 123.384 121.223 0.070 0.000 2.526 33 L HA 0.484 4.818 4.340 -0.010 0.000 0.263 33 L C -1.520 175.424 176.870 0.122 0.000 0.943 33 L CA -0.153 54.744 54.840 0.094 0.000 0.859 33 L CB 2.046 44.155 42.059 0.084 0.000 1.313 33 L HN 0.424 nan 8.230 nan 0.000 0.406 34 D N 5.047 125.553 120.400 0.177 0.000 2.427 34 D HA 0.531 5.165 4.640 -0.010 0.000 0.226 34 D C -0.492 176.007 176.300 0.332 0.000 1.076 34 D CA 0.196 54.343 54.000 0.244 0.000 0.849 34 D CB 1.423 42.425 40.800 0.337 0.000 1.052 34 D HN 0.283 nan 8.370 nan 0.000 0.515 35 I N 1.909 122.602 120.570 0.205 0.000 2.406 35 I HA 0.339 4.503 4.170 -0.010 0.000 0.290 35 I C -0.349 175.806 176.117 0.063 0.000 0.999 35 I CA -1.030 60.386 61.300 0.195 0.000 1.124 35 I CB 2.097 40.170 38.000 0.122 0.000 1.289 35 I HN -0.118 nan 8.210 nan 0.000 0.441 36 V N 7.300 127.250 119.914 0.061 0.000 2.378 36 V HA 0.431 4.545 4.120 -0.010 0.000 0.288 36 V C 0.086 176.191 176.094 0.018 0.000 1.016 36 V CA -0.466 61.761 62.300 -0.122 0.000 0.840 36 V CB 1.946 33.495 31.823 -0.457 0.000 0.994 36 V HN 0.487 nan 8.190 nan 0.000 0.431 37 I N 5.168 125.728 120.570 -0.017 0.000 2.342 37 I HA 0.365 4.529 4.170 -0.010 0.000 0.291 37 I C -0.340 175.804 176.117 0.045 0.000 1.010 37 I CA -0.592 60.736 61.300 0.046 0.000 1.308 37 I CB 1.672 39.694 38.000 0.036 0.000 1.400 37 I HN 0.256 nan 8.210 nan 0.000 0.488 38 V N 7.900 127.886 119.914 0.119 0.000 2.311 38 V HA 0.343 4.457 4.120 -0.010 0.000 0.275 38 V C 0.077 176.320 176.094 0.249 0.000 1.022 38 V CA -0.457 61.948 62.300 0.175 0.000 0.830 38 V CB 1.042 32.975 31.823 0.183 0.000 1.012 38 V HN 0.476 nan 8.190 nan 0.000 0.452 39 L N 3.956 125.298 121.223 0.197 0.000 2.282 39 L HA 0.509 4.843 4.340 -0.010 0.000 0.288 39 L C 0.072 176.848 176.870 -0.157 0.000 1.033 39 L CA -0.533 54.375 54.840 0.114 0.000 0.807 39 L CB 1.514 43.666 42.059 0.156 0.000 1.209 39 L HN 0.510 nan 8.230 nan 0.000 0.423 40 D N 2.628 122.851 120.400 -0.295 0.000 2.339 40 D HA 0.112 4.746 4.640 -0.010 0.000 0.256 40 D C 0.885 177.053 176.300 -0.220 0.000 1.214 40 D CA -0.102 53.453 54.000 -0.741 0.000 0.877 40 D CB 1.913 42.547 40.800 -0.276 0.000 1.111 40 D HN 0.664 nan 8.370 nan 0.000 0.478 41 G N 2.687 111.317 108.800 -0.284 0.000 3.284 41 G HA2 -0.017 3.937 3.960 -0.010 0.000 0.236 41 G HA3 -0.017 3.937 3.960 -0.010 0.000 0.236 41 G C 0.709 175.523 174.900 -0.144 0.000 1.158 41 G CA -0.184 44.819 45.100 -0.162 0.000 0.774 41 G HN 0.522 nan 8.290 nan 0.000 0.545 42 S N 0.290 115.945 115.700 -0.075 0.000 2.561 42 S HA -0.058 4.406 4.470 -0.010 0.000 0.294 42 S C 1.666 176.272 174.600 0.011 0.000 1.294 42 S CA -0.273 57.915 58.200 -0.019 0.000 1.055 42 S CB 0.320 63.538 63.200 0.031 0.000 0.819 42 S HN 0.400 nan 8.310 nan 0.000 0.503 43 N N 2.542 121.240 118.700 -0.004 0.000 2.381 43 N HA -0.102 4.632 4.740 -0.010 0.000 0.182 43 N C 1.914 177.460 175.510 0.060 0.000 1.025 43 N CA 1.312 54.367 53.050 0.009 0.000 0.888 43 N CB -0.458 38.017 38.487 -0.020 0.000 0.965 43 N HN 0.791 nan 8.380 nan 0.000 0.438 44 S N 0.574 116.313 115.700 0.065 0.000 2.442 44 S HA -0.019 4.445 4.470 -0.010 0.000 0.236 44 S C 1.025 175.711 174.600 0.143 0.000 1.007 44 S CA 0.232 58.481 58.200 0.082 0.000 0.965 44 S CB -0.353 62.894 63.200 0.079 0.000 0.773 44 S HN 0.176 nan 8.310 nan 0.000 0.504 45 I N 1.892 122.569 120.570 0.178 0.000 2.452 45 I HA 0.328 4.492 4.170 -0.010 0.000 0.287 45 I C -0.540 175.781 176.117 0.340 0.000 1.079 45 I CA -0.237 61.202 61.300 0.233 0.000 1.387 45 I CB 0.282 38.441 38.000 0.265 0.000 1.404 45 I HN 0.281 nan 8.210 nan 0.000 0.522 46 Y N 9.288 129.661 120.300 0.120 0.000 2.480 46 Y HA 0.437 4.981 4.550 -0.010 0.000 0.329 46 Y C -2.745 173.200 175.900 0.074 0.000 1.127 46 Y CA -1.872 56.296 58.100 0.113 0.000 1.037 46 Y CB 2.290 40.799 38.460 0.082 0.000 1.320 46 Y HN 0.333 nan 8.280 nan 0.000 0.446 47 P HA 0.016 nan 4.420 nan 0.000 0.281 47 P C 0.495 177.731 177.300 -0.107 0.000 1.249 47 P CA -0.259 62.442 63.100 -0.666 0.000 0.810 47 P CB 1.314 32.589 31.700 -0.708 0.000 1.008 48 W N 2.084 123.293 121.300 -0.153 0.000 2.392 48 W HA -0.143 4.514 4.660 -0.005 0.000 0.279 48 W C 0.552 177.038 176.519 -0.055 0.000 1.225 48 W CA 1.148 58.462 57.345 -0.053 0.000 1.233 48 W CB -0.119 29.336 29.460 -0.009 0.000 1.122 48 W HN 0.347 nan 8.180 nan 0.000 0.561 49 D N -0.121 120.253 120.400 -0.044 0.000 2.228 49 D HA -0.164 4.470 4.640 -0.010 0.000 0.203 49 D C 2.237 178.431 176.300 -0.178 0.000 0.988 49 D CA 1.512 55.447 54.000 -0.108 0.000 0.864 49 D CB -0.510 40.248 40.800 -0.071 0.000 0.928 49 D HN 0.045 nan 8.370 nan 0.000 0.469 50 S N -0.400 115.186 115.700 -0.190 0.000 2.402 50 S HA -0.073 4.391 4.470 -0.010 0.000 0.229 50 S C 2.230 176.701 174.600 -0.215 0.000 1.021 50 S CA 0.325 58.424 58.200 -0.168 0.000 0.974 50 S CB 0.111 63.226 63.200 -0.141 0.000 0.800 50 S HN 0.111 nan 8.310 nan 0.000 0.484 51 V N 2.088 121.752 119.914 -0.416 0.000 2.346 51 V HA -0.131 3.983 4.120 -0.010 0.000 0.244 51 V C 2.805 178.692 176.094 -0.345 0.000 1.037 51 V CA 1.992 63.993 62.300 -0.498 0.000 1.029 51 V CB -1.412 29.747 31.823 -1.107 0.000 0.663 51 V HN 0.700 nan 8.190 nan 0.000 0.454 52 T N -0.775 113.504 114.554 -0.459 0.000 2.833 52 T HA -0.112 4.232 4.350 -0.010 0.000 0.269 52 T C 1.904 176.527 174.700 -0.130 0.000 1.054 52 T CA 1.381 63.340 62.100 -0.234 0.000 1.135 52 T CB -0.442 68.330 68.868 -0.160 0.000 0.869 52 T HN 0.442 nan 8.240 nan 0.000 0.466 53 A N 1.086 123.837 122.820 -0.115 0.000 1.930 53 A HA 0.126 4.440 4.320 -0.010 0.000 0.217 53 A C 1.997 179.551 177.584 -0.050 0.000 1.175 53 A CA 1.302 53.295 52.037 -0.073 0.000 0.627 53 A CB -1.050 17.913 19.000 -0.062 0.000 0.815 53 A HN 0.529 nan 8.150 nan 0.000 0.443 54 F N 0.831 120.676 119.950 -0.174 0.000 2.102 54 F HA -0.140 4.380 4.527 -0.010 0.000 0.298 54 F C 1.844 177.557 175.800 -0.146 0.000 1.105 54 F CA 1.674 59.575 58.000 -0.165 0.000 1.239 54 F CB -0.414 38.471 39.000 -0.192 0.000 0.991 54 F HN 0.141 nan 8.300 nan 0.000 0.474 55 L N 0.469 121.519 121.223 -0.289 0.000 2.012 55 L HA -0.292 4.042 4.340 -0.010 0.000 0.210 55 L C 2.631 179.330 176.870 -0.285 0.000 1.073 55 L CA 1.880 56.516 54.840 -0.341 0.000 0.748 55 L CB -1.139 40.848 42.059 -0.119 0.000 0.891 55 L HN 0.358 nan 8.230 nan 0.000 0.431 56 N N 0.337 118.925 118.700 -0.188 0.000 2.043 56 N HA -0.230 4.504 4.740 -0.010 0.000 0.193 56 N C 1.382 176.788 175.510 -0.174 0.000 1.037 56 N CA 2.173 55.134 53.050 -0.149 0.000 0.851 56 N CB -0.080 38.343 38.487 -0.107 0.000 1.027 56 N HN 0.278 nan 8.380 nan 0.000 0.422 57 D N 0.618 120.902 120.400 -0.192 0.000 2.178 57 D HA -0.115 4.519 4.640 -0.010 0.000 0.201 57 D C 1.880 178.040 176.300 -0.234 0.000 0.980 57 D CA 0.390 54.283 54.000 -0.178 0.000 0.842 57 D CB -0.237 40.479 40.800 -0.138 0.000 0.948 57 D HN 0.287 nan 8.370 nan 0.000 0.472 58 L N 0.001 120.996 121.223 -0.379 0.000 2.068 58 L HA 0.040 4.374 4.340 -0.010 0.000 0.204 58 L C 1.955 178.665 176.870 -0.266 0.000 1.076 58 L CA 1.217 55.815 54.840 -0.402 0.000 0.753 58 L CB -0.277 41.353 42.059 -0.716 0.000 0.910 58 L HN -0.028 nan 8.230 nan 0.000 0.439 59 L N -0.117 120.962 121.223 -0.239 0.000 2.156 59 L HA -0.129 4.205 4.340 -0.010 0.000 0.208 59 L C 2.443 179.246 176.870 -0.111 0.000 1.095 59 L CA 1.265 56.018 54.840 -0.145 0.000 0.770 59 L CB -0.730 41.264 42.059 -0.109 0.000 0.914 59 L HN 0.466 nan 8.230 nan 0.000 0.439 60 E N 0.620 120.749 120.200 -0.118 0.000 2.409 60 E HA -0.197 4.147 4.350 -0.010 0.000 0.198 60 E C 1.632 178.184 176.600 -0.080 0.000 1.024 60 E CA 0.652 56.996 56.400 -0.092 0.000 0.861 60 E CB -0.106 29.540 29.700 -0.090 0.000 0.788 60 E HN 0.472 nan 8.360 nan 0.000 0.521 61 R N 0.240 120.686 120.500 -0.090 0.000 2.356 61 R HA 0.289 4.623 4.340 -0.010 0.000 0.234 61 R C 0.178 176.440 176.300 -0.063 0.000 0.929 61 R CA 0.023 56.078 56.100 -0.075 0.000 1.084 61 R CB 0.148 30.396 30.300 -0.086 0.000 1.105 61 R HN 0.228 nan 8.270 nan 0.000 0.515 62 M N 0.218 119.782 119.600 -0.060 0.000 2.578 62 M HA 0.247 4.721 4.480 -0.010 0.000 0.321 62 M C -1.031 175.252 176.300 -0.027 0.000 1.182 62 M CA -0.721 54.554 55.300 -0.041 0.000 0.965 62 M CB 2.093 34.670 32.600 -0.039 0.000 1.694 62 M HN -0.137 nan 8.290 nan 0.000 0.461 63 D N 2.596 122.988 120.400 -0.014 0.000 2.456 63 D HA 0.411 5.045 4.640 -0.010 0.000 0.219 63 D C -0.716 175.586 176.300 0.004 0.000 1.126 63 D CA 0.007 54.002 54.000 -0.007 0.000 0.890 63 D CB 0.439 41.236 40.800 -0.003 0.000 1.025 63 D HN 0.347 nan 8.370 nan 0.000 0.511 64 I N 2.358 122.931 120.570 0.004 0.000 2.342 64 I HA 0.625 4.788 4.170 -0.010 0.000 0.291 64 I C 0.970 177.102 176.117 0.025 0.000 1.010 64 I CA -0.116 61.196 61.300 0.021 0.000 1.308 64 I CB 1.332 39.345 38.000 0.022 0.000 1.400 64 I HN 0.421 nan 8.210 nan 0.000 0.488 65 G N 6.553 115.374 108.800 0.035 0.000 2.368 65 G HA2 0.228 4.182 3.960 -0.010 0.000 0.293 65 G HA3 0.228 4.182 3.960 -0.010 0.000 0.293 65 G C -2.678 172.245 174.900 0.037 0.000 1.467 65 G CA -0.515 44.605 45.100 0.033 0.000 0.804 65 G HN 0.302 nan 8.290 nan 0.000 0.535 66 P HA -0.055 nan 4.420 nan 0.000 0.220 66 P C 0.792 178.111 177.300 0.031 0.000 1.148 66 P CA 1.132 64.251 63.100 0.032 0.000 0.803 66 P CB 0.326 32.040 31.700 0.023 0.000 0.782 67 K N -1.088 119.328 120.400 0.027 0.000 2.399 67 K HA 0.186 4.500 4.320 -0.010 0.000 0.204 67 K C 1.293 177.909 176.600 0.027 0.000 1.023 67 K CA 0.002 56.304 56.287 0.025 0.000 1.127 67 K CB 0.723 33.234 32.500 0.019 0.000 0.856 67 K HN 0.268 nan 8.250 nan 0.000 0.514 68 Q N -0.566 119.252 119.800 0.031 0.000 3.024 68 Q HA 0.230 4.564 4.340 -0.010 0.000 0.262 68 Q C -0.456 175.569 176.000 0.041 0.000 1.077 68 Q CA -0.578 55.244 55.803 0.031 0.000 0.549 68 Q CB 0.794 29.545 28.738 0.023 0.000 4.587 68 Q HN -0.094 nan 8.270 nan 0.000 0.284 69 T N 1.823 116.401 114.554 0.040 0.000 2.882 69 T HA 0.353 4.697 4.350 -0.010 0.000 0.287 69 T C -0.748 173.990 174.700 0.064 0.000 0.992 69 T CA -0.303 61.828 62.100 0.052 0.000 1.076 69 T CB 0.923 69.815 68.868 0.040 0.000 0.961 69 T HN 0.173 nan 8.240 nan 0.000 0.490 70 Q N 1.391 121.241 119.800 0.083 0.000 2.365 70 Q HA 0.678 5.012 4.340 -0.010 0.000 0.269 70 Q C -1.292 174.777 176.000 0.114 0.000 1.061 70 Q CA -0.909 54.954 55.803 0.099 0.000 0.816 70 Q CB 2.631 31.425 28.738 0.093 0.000 1.325 70 Q HN 0.373 nan 8.270 nan 0.000 0.446 71 V N 0.667 120.678 119.914 0.161 0.000 2.656 71 V HA 0.793 4.907 4.120 -0.010 0.000 0.307 71 V C -0.074 176.164 176.094 0.241 0.000 1.051 71 V CA -0.683 61.724 62.300 0.178 0.000 0.893 71 V CB 1.953 33.905 31.823 0.215 0.000 0.999 71 V HN 0.875 nan 8.190 nan 0.000 0.426 72 G N 3.636 112.437 108.800 0.002 0.000 2.524 72 G HA2 0.828 4.782 3.960 -0.010 0.000 0.310 72 G HA3 0.828 4.782 3.960 -0.010 0.000 0.310 72 G C -1.392 173.254 174.900 -0.422 0.000 1.279 72 G CA -0.570 44.413 45.100 -0.195 0.000 0.974 72 G HN 0.581 nan 8.290 nan 0.000 0.484 73 I N 1.169 121.280 120.570 -0.765 0.000 2.533 73 I HA 0.446 4.610 4.170 -0.010 0.000 0.290 73 I C -0.313 175.601 176.117 -0.339 0.000 1.056 73 I CA -1.196 59.785 61.300 -0.532 0.000 1.057 73 I CB 2.320 39.943 38.000 -0.628 0.000 1.240 73 I HN 0.408 nan 8.210 nan 0.000 0.423 74 V N 2.748 122.546 119.914 -0.194 0.000 2.680 74 V HA 0.643 4.757 4.120 -0.010 0.000 0.309 74 V C -0.829 175.255 176.094 -0.017 0.000 1.052 74 V CA -0.594 61.607 62.300 -0.165 0.000 0.908 74 V CB 1.746 33.419 31.823 -0.249 0.000 1.001 74 V HN 0.890 nan 8.190 nan 0.000 0.431 75 Q N 2.788 122.595 119.800 0.012 0.000 2.353 75 Q HA 0.665 4.999 4.340 -0.010 0.000 0.268 75 Q C -1.871 174.186 176.000 0.094 0.000 1.045 75 Q CA -0.815 55.024 55.803 0.060 0.000 0.811 75 Q CB 2.493 31.258 28.738 0.046 0.000 1.305 75 Q HN 1.009 nan 8.270 nan 0.000 0.447 76 Y N 0.737 121.048 120.300 0.017 0.000 2.545 76 Y HA 0.896 5.436 4.550 -0.017 0.000 0.348 76 Y C -0.190 175.723 175.900 0.022 0.000 1.002 76 Y CA -0.289 57.816 58.100 0.008 0.000 1.039 76 Y CB 1.648 40.113 38.460 0.008 0.000 1.271 76 Y HN 0.592 nan 8.280 nan 0.000 0.467 77 G N 1.430 110.298 108.800 0.114 0.000 2.861 77 G HA2 0.188 4.142 3.960 -0.010 0.000 0.160 77 G HA3 0.188 4.142 3.960 -0.010 0.000 0.160 77 G C -0.107 174.867 174.900 0.123 0.000 1.570 77 G CA 0.036 45.159 45.100 0.038 0.000 0.925 77 G HN 0.524 nan 8.290 nan 0.000 0.754 78 E N 1.140 121.371 120.200 0.052 0.000 2.102 78 E HA 0.163 4.507 4.350 -0.010 0.000 0.190 78 E C 0.877 177.511 176.600 0.056 0.000 0.971 78 E CA 1.073 57.492 56.400 0.031 0.000 0.821 78 E CB -0.265 29.432 29.700 -0.004 0.000 0.777 78 E HN 0.588 nan 8.360 nan 0.000 0.460 79 N N -0.679 118.056 118.700 0.059 0.000 3.091 79 N HA 0.543 5.277 4.740 -0.010 0.000 0.329 79 N C -1.181 174.380 175.510 0.084 0.000 1.430 79 N CA -1.060 52.026 53.050 0.059 0.000 0.755 79 N CB 1.178 39.687 38.487 0.037 0.000 1.626 79 N HN -0.138 nan 8.380 nan 0.000 0.614 80 V N -0.874 119.077 119.914 0.063 0.000 2.680 80 V HA 0.702 4.816 4.120 -0.010 0.000 0.309 80 V C -0.652 175.459 176.094 0.027 0.000 1.052 80 V CA -0.537 61.795 62.300 0.053 0.000 0.908 80 V CB 1.568 33.397 31.823 0.010 0.000 1.001 80 V HN 0.850 nan 8.190 nan 0.000 0.431 81 T N 1.970 116.525 114.554 0.000 0.000 2.886 81 T HA 0.460 4.804 4.350 -0.010 0.000 0.292 81 T C -0.948 173.726 174.700 -0.042 0.000 1.012 81 T CA -0.540 61.574 62.100 0.024 0.000 0.982 81 T CB 1.037 69.928 68.868 0.039 0.000 1.018 81 T HN 0.710 nan 8.240 nan 0.000 0.451 82 H N 2.356 121.431 119.070 0.008 0.000 2.782 82 H HA 0.248 4.797 4.556 -0.011 0.000 0.285 82 H C 1.205 176.530 175.328 -0.004 0.000 1.093 82 H CA -0.352 55.682 56.048 -0.023 0.000 1.410 82 H CB 0.866 30.615 29.762 -0.023 0.000 1.439 82 H HN 0.492 nan 8.280 nan 0.000 0.469 83 E N 3.125 123.342 120.200 0.030 0.000 2.072 83 E HA -0.068 4.276 4.350 -0.010 0.000 0.191 83 E C -0.099 176.658 176.600 0.263 0.000 0.985 83 E CA 0.961 57.423 56.400 0.104 0.000 0.801 83 E CB 0.180 29.912 29.700 0.052 0.000 0.750 83 E HN 0.571 nan 8.360 nan 0.000 0.452 84 F N -1.427 118.603 119.950 0.134 0.000 2.708 84 F HA 0.438 4.960 4.527 -0.009 0.000 0.309 84 F C -0.741 175.100 175.800 0.068 0.000 1.120 84 F CA -1.542 56.515 58.000 0.095 0.000 0.978 84 F CB 0.444 39.542 39.000 0.163 0.000 1.283 84 F HN -0.384 nan 8.300 nan 0.000 0.439 85 N N 2.077 120.911 118.700 0.223 0.000 2.424 85 N HA 0.337 5.071 4.740 -0.010 0.000 0.257 85 N C 1.137 176.744 175.510 0.161 0.000 1.250 85 N CA -0.559 52.553 53.050 0.104 0.000 0.946 85 N CB 1.154 39.648 38.487 0.011 0.000 1.175 85 N HN 0.885 nan 8.380 nan 0.000 0.477 86 L N 0.434 121.694 121.223 0.061 0.000 2.081 86 L HA -0.232 4.102 4.340 -0.010 0.000 0.212 86 L C 1.183 178.106 176.870 0.089 0.000 1.080 86 L CA 1.382 56.266 54.840 0.073 0.000 0.754 86 L CB -0.361 41.707 42.059 0.014 0.000 0.893 86 L HN 0.622 nan 8.230 nan 0.000 0.433 87 N N -1.116 117.609 118.700 0.042 0.000 2.273 87 N HA -0.053 4.680 4.740 -0.010 0.000 0.231 87 N C 1.131 176.610 175.510 -0.051 0.000 1.134 87 N CA -0.026 53.032 53.050 0.013 0.000 0.856 87 N CB 0.215 38.704 38.487 0.003 0.000 1.068 87 N HN -0.001 nan 8.380 nan 0.000 0.510 88 K N 0.308 120.653 120.400 -0.091 0.000 2.057 88 K HA 0.027 4.340 4.320 -0.010 0.000 0.206 88 K C -0.617 175.630 176.600 -0.588 0.000 1.050 88 K CA 1.188 57.260 56.287 -0.359 0.000 0.935 88 K CB -0.133 32.104 32.500 -0.439 0.000 0.715 88 K HN 0.343 nan 8.250 nan 0.000 0.439 89 Y N -0.435 119.832 120.300 -0.054 0.000 2.446 89 Y HA 0.232 4.775 4.550 -0.011 0.000 0.345 89 Y C 0.704 176.577 175.900 -0.045 0.000 0.984 89 Y CA -0.553 57.490 58.100 -0.095 0.000 1.058 89 Y CB 2.328 40.664 38.460 -0.206 0.000 1.220 89 Y HN 0.039 nan 8.280 nan 0.000 0.455 90 S N -0.812 114.956 115.700 0.113 0.000 2.593 90 S HA 0.272 4.736 4.470 -0.010 0.000 0.236 90 S C -0.095 174.533 174.600 0.046 0.000 0.991 90 S CA -0.052 58.185 58.200 0.062 0.000 0.963 90 S CB -0.153 63.068 63.200 0.035 0.000 0.865 90 S HN 0.532 nan 8.310 nan 0.000 0.488 91 S N -0.597 115.129 115.700 0.044 0.000 2.541 91 S HA 0.481 4.945 4.470 -0.010 0.000 0.271 91 S C 0.537 175.121 174.600 -0.028 0.000 1.133 91 S CA -0.372 57.830 58.200 0.004 0.000 0.876 91 S CB 1.134 64.329 63.200 -0.007 0.000 1.105 91 S HN -0.018 nan 8.310 nan 0.000 0.470 92 T N 1.568 116.101 114.554 -0.035 0.000 2.720 92 T HA -0.144 4.200 4.350 -0.010 0.000 0.268 92 T C 1.570 176.213 174.700 -0.096 0.000 1.037 92 T CA 1.986 64.051 62.100 -0.057 0.000 1.144 92 T CB -0.594 68.246 68.868 -0.048 0.000 0.864 92 T HN 0.848 nan 8.240 nan 0.000 0.444 93 E N 1.078 121.227 120.200 -0.086 0.000 2.070 93 E HA -0.234 4.110 4.350 -0.010 0.000 0.197 93 E C 2.063 178.563 176.600 -0.166 0.000 1.004 93 E CA 1.489 57.827 56.400 -0.103 0.000 0.805 93 E CB -0.039 29.617 29.700 -0.073 0.000 0.744 93 E HN 0.625 nan 8.360 nan 0.000 0.451 94 E N -0.005 120.081 120.200 -0.191 0.000 2.047 94 E HA -0.155 4.189 4.350 -0.010 0.000 0.191 94 E C 2.320 178.511 176.600 -0.682 0.000 0.987 94 E CA 1.317 57.505 56.400 -0.354 0.000 0.799 94 E CB 0.003 29.579 29.700 -0.206 0.000 0.752 94 E HN 0.168 nan 8.360 nan 0.000 0.449 95 V N 1.933 121.523 119.914 -0.539 0.000 2.332 95 V HA -0.266 3.848 4.120 -0.010 0.000 0.248 95 V C 2.371 178.239 176.094 -0.377 0.000 1.055 95 V CA 1.529 63.498 62.300 -0.553 0.000 1.038 95 V CB -0.505 31.198 31.823 -0.199 0.000 0.651 95 V HN 0.261 nan 8.190 nan 0.000 0.450 96 L N -0.510 120.564 121.223 -0.248 0.000 2.083 96 L HA -0.153 4.181 4.340 -0.010 0.000 0.209 96 L C 2.451 179.215 176.870 -0.176 0.000 1.083 96 L CA 1.127 55.866 54.840 -0.168 0.000 0.752 96 L CB -0.615 41.366 42.059 -0.130 0.000 0.899 96 L HN 0.218 nan 8.230 nan 0.000 0.433 97 V N -0.071 119.703 119.914 -0.233 0.000 2.358 97 V HA -0.258 3.856 4.120 -0.010 0.000 0.246 97 V C 2.704 178.676 176.094 -0.203 0.000 1.047 97 V CA 1.772 63.955 62.300 -0.195 0.000 1.035 97 V CB -0.834 30.866 31.823 -0.204 0.000 0.658 97 V HN 0.471 nan 8.190 nan 0.000 0.452 98 A N 0.062 122.662 122.820 -0.367 0.000 1.898 98 A HA -0.033 4.281 4.320 -0.010 0.000 0.216 98 A C 2.456 180.024 177.584 -0.026 0.000 1.181 98 A CA 1.814 53.681 52.037 -0.283 0.000 0.620 98 A CB -0.829 17.738 19.000 -0.723 0.000 0.819 98 A HN 0.544 nan 8.150 nan 0.000 0.442 99 A N 0.127 122.937 122.820 -0.016 0.000 1.917 99 A HA -0.233 4.081 4.320 -0.010 0.000 0.219 99 A C 2.081 179.710 177.584 0.076 0.000 1.182 99 A CA 2.004 54.109 52.037 0.113 0.000 0.633 99 A CB -0.499 18.529 19.000 0.047 0.000 0.819 99 A HN 0.558 nan 8.150 nan 0.000 0.448 100 K N -0.368 120.042 120.400 0.015 0.000 2.283 100 K HA -0.085 4.229 4.320 -0.010 0.000 0.202 100 K C 1.671 178.313 176.600 0.071 0.000 1.048 100 K CA 1.339 57.641 56.287 0.024 0.000 0.948 100 K CB -0.096 32.397 32.500 -0.011 0.000 0.742 100 K HN 0.483 nan 8.250 nan 0.000 0.458 101 K N 0.663 121.108 120.400 0.076 0.000 2.432 101 K HA 0.077 4.391 4.320 -0.010 0.000 0.196 101 K C 0.445 177.137 176.600 0.153 0.000 1.038 101 K CA 0.218 56.563 56.287 0.096 0.000 0.986 101 K CB 0.083 32.627 32.500 0.074 0.000 0.782 101 K HN 0.096 nan 8.250 nan 0.000 0.485 102 I N 3.226 123.922 120.570 0.211 0.000 2.664 102 I HA -0.074 4.090 4.170 -0.010 0.000 0.284 102 I C 0.411 176.741 176.117 0.355 0.000 1.154 102 I CA -0.257 61.209 61.300 0.277 0.000 1.402 102 I CB 0.133 38.331 38.000 0.330 0.000 1.395 102 I HN -0.126 nan 8.210 nan 0.000 0.545 103 V N 3.814 123.819 119.914 0.151 0.000 2.716 103 V HA 0.351 4.465 4.120 -0.010 0.000 0.304 103 V C 0.014 175.830 176.094 -0.464 0.000 1.053 103 V CA -0.927 61.336 62.300 -0.062 0.000 0.984 103 V CB 1.578 33.357 31.823 -0.074 0.000 1.021 103 V HN 0.832 nan 8.190 nan 0.000 0.467 104 Q N 2.061 121.190 119.800 -1.119 0.000 2.286 104 Q HA 0.274 4.608 4.340 -0.010 0.000 0.267 104 Q C 0.751 176.360 176.000 -0.652 0.000 1.028 104 Q CA -0.014 54.887 55.803 -1.502 0.000 0.901 104 Q CB 0.779 28.569 28.738 -1.581 0.000 1.183 104 Q HN 0.797 nan 8.270 nan 0.000 0.392 105 R N 3.044 123.253 120.500 -0.484 0.000 2.246 105 R HA 0.125 4.459 4.340 -0.010 0.000 0.199 105 R C 1.052 177.229 176.300 -0.206 0.000 0.984 105 R CA 0.473 56.420 56.100 -0.255 0.000 1.015 105 R CB 0.074 30.277 30.300 -0.162 0.000 0.930 105 R HN 1.023 nan 8.270 nan 0.000 0.475 106 G N 0.374 109.027 108.800 -0.245 0.000 2.575 106 G HA2 -0.050 3.904 3.960 -0.010 0.000 0.267 106 G HA3 -0.050 3.904 3.960 -0.010 0.000 0.267 106 G C 0.087 174.925 174.900 -0.103 0.000 1.264 106 G CA -0.474 44.534 45.100 -0.154 0.000 0.935 106 G HN 0.737 nan 8.290 nan 0.000 0.568 107 G N -2.644 106.113 108.800 -0.071 0.000 2.348 107 G HA2 0.517 4.471 3.960 -0.010 0.000 0.606 107 G HA3 0.517 4.471 3.960 -0.010 0.000 0.606 107 G C 0.159 175.032 174.900 -0.045 0.000 1.466 107 G CA 0.414 45.483 45.100 -0.053 0.000 0.950 107 G HN 1.613 nan 8.290 nan 0.000 0.657 108 R N 0.553 121.018 120.500 -0.058 0.000 2.052 108 R HA 0.190 4.524 4.340 -0.010 0.000 0.224 108 R C 1.431 177.654 176.300 -0.128 0.000 1.165 108 R CA 1.117 57.173 56.100 -0.073 0.000 0.939 108 R CB -0.753 29.498 30.300 -0.083 0.000 0.834 108 R HN 0.654 nan 8.270 nan 0.000 0.435 109 Q N 0.594 120.254 119.800 -0.233 0.000 2.306 109 Q HA 0.294 4.628 4.340 -0.010 0.000 0.241 109 Q C -0.708 175.240 176.000 -0.085 0.000 0.948 109 Q CA -0.004 55.495 55.803 -0.506 0.000 0.886 109 Q CB 1.561 29.980 28.738 -0.532 0.000 1.227 109 Q HN 0.172 nan 8.270 nan 0.000 0.457 110 T N 2.985 117.667 114.554 0.213 0.000 2.821 110 T HA 0.320 4.664 4.350 -0.010 0.000 0.307 110 T C -0.258 174.671 174.700 0.380 0.000 1.034 110 T CA -0.495 61.826 62.100 0.368 0.000 0.953 110 T CB 0.285 69.388 68.868 0.391 0.000 0.968 110 T HN 0.299 nan 8.240 nan 0.000 0.462 111 M N 3.303 123.095 119.600 0.321 0.000 3.307 111 M HA 0.209 4.683 4.480 -0.010 0.000 0.222 111 M C 1.403 177.645 176.300 -0.097 0.000 1.243 111 M CA -0.345 55.039 55.300 0.140 0.000 1.270 111 M CB -0.495 32.160 32.600 0.090 0.000 1.187 111 M HN 0.421 nan 8.290 nan 0.000 0.598 112 T N 1.129 115.629 114.554 -0.090 0.000 2.746 112 T HA -0.126 4.218 4.350 -0.010 0.000 0.267 112 T C 1.952 176.431 174.700 -0.368 0.000 1.039 112 T CA 1.992 63.836 62.100 -0.425 0.000 1.142 112 T CB 0.220 69.072 68.868 -0.026 0.000 0.866 112 T HN 0.669 nan 8.240 nan 0.000 0.444 113 A N 1.330 124.037 122.820 -0.189 0.000 1.883 113 A HA -0.041 4.272 4.320 -0.010 0.000 0.217 113 A C 2.252 179.736 177.584 -0.167 0.000 1.186 113 A CA 1.471 53.414 52.037 -0.157 0.000 0.624 113 A CB -0.851 18.061 19.000 -0.147 0.000 0.822 113 A HN 0.430 nan 8.150 nan 0.000 0.444 114 L N 0.098 121.222 121.223 -0.165 0.000 2.046 114 L HA -0.030 4.304 4.340 -0.010 0.000 0.208 114 L C 2.374 179.140 176.870 -0.174 0.000 1.077 114 L CA 2.434 57.200 54.840 -0.124 0.000 0.747 114 L CB -1.038 40.980 42.059 -0.068 0.000 0.896 114 L HN 0.293 nan 8.230 nan 0.000 0.432 115 G N -1.843 106.735 108.800 -0.370 0.000 2.421 115 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.216 115 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.216 115 G C 1.451 176.213 174.900 -0.230 0.000 1.171 115 G CA 1.180 46.038 45.100 -0.404 0.000 0.775 115 G HN 0.430 nan 8.290 nan 0.000 0.543 116 T N 0.428 114.843 114.554 -0.232 0.000 2.708 116 T HA -0.099 4.245 4.350 -0.010 0.000 0.266 116 T C 2.043 176.725 174.700 -0.031 0.000 1.037 116 T CA 1.598 63.646 62.100 -0.086 0.000 1.146 116 T CB -0.307 68.518 68.868 -0.073 0.000 0.865 116 T HN 0.298 nan 8.240 nan 0.000 0.435 117 D N 0.498 120.866 120.400 -0.053 0.000 2.117 117 D HA -0.082 4.552 4.640 -0.010 0.000 0.197 117 D C 2.203 178.509 176.300 0.011 0.000 0.987 117 D CA 1.203 55.193 54.000 -0.016 0.000 0.829 117 D CB -0.237 40.545 40.800 -0.030 0.000 0.961 117 D HN 0.273 nan 8.370 nan 0.000 0.460 118 T N -0.432 114.115 114.554 -0.011 0.000 2.821 118 T HA -0.075 4.269 4.350 -0.010 0.000 0.267 118 T C 1.925 176.646 174.700 0.036 0.000 1.046 118 T CA 1.333 63.440 62.100 0.013 0.000 1.139 118 T CB -0.432 68.422 68.868 -0.023 0.000 0.871 118 T HN 0.239 nan 8.240 nan 0.000 0.454 119 A N 1.800 124.627 122.820 0.010 0.000 1.902 119 A HA -0.125 4.189 4.320 -0.010 0.000 0.217 119 A C 2.300 180.002 177.584 0.197 0.000 1.181 119 A CA 1.774 53.836 52.037 0.040 0.000 0.623 119 A CB -0.578 18.450 19.000 0.046 0.000 0.818 119 A HN 0.430 nan 8.150 nan 0.000 0.443 120 R N -0.348 120.278 120.500 0.210 0.000 2.070 120 R HA -0.109 4.225 4.340 -0.010 0.000 0.233 120 R C 2.173 178.594 176.300 0.202 0.000 1.137 120 R CA 1.853 58.104 56.100 0.251 0.000 0.945 120 R CB -0.287 30.082 30.300 0.115 0.000 0.845 120 R HN 0.452 nan 8.270 nan 0.000 0.430 121 K N -0.436 120.042 120.400 0.129 0.000 2.155 121 K HA -0.099 4.215 4.320 -0.010 0.000 0.203 121 K C 1.625 178.293 176.600 0.113 0.000 1.052 121 K CA 1.562 57.911 56.287 0.102 0.000 0.948 121 K CB 0.241 32.783 32.500 0.071 0.000 0.728 121 K HN 0.371 nan 8.250 nan 0.000 0.448 122 E N -0.859 119.428 120.200 0.144 0.000 2.279 122 E HA 0.081 4.425 4.350 -0.010 0.000 0.199 122 E C 1.912 178.607 176.600 0.159 0.000 0.893 122 E CA 0.363 56.855 56.400 0.153 0.000 0.978 122 E CB 0.022 29.867 29.700 0.243 0.000 0.964 122 E HN 0.133 nan 8.360 nan 0.000 0.486 123 A N 1.444 124.393 122.820 0.214 0.000 1.883 123 A HA -0.124 4.190 4.320 -0.010 0.000 0.217 123 A C 1.272 178.782 177.584 -0.124 0.000 1.186 123 A CA 1.151 53.204 52.037 0.027 0.000 0.624 123 A CB -0.767 18.134 19.000 -0.166 0.000 0.822 123 A HN 0.191 nan 8.150 nan 0.000 0.444 124 F N 1.458 121.454 119.950 0.076 0.000 2.833 124 F HA 0.205 4.725 4.527 -0.011 0.000 0.327 124 F C 0.989 176.814 175.800 0.041 0.000 1.184 124 F CA 0.320 58.352 58.000 0.054 0.000 1.328 124 F CB -0.080 38.947 39.000 0.045 0.000 1.440 124 F HN 0.185 nan 8.300 nan 0.000 0.569 125 T N -4.523 110.120 114.554 0.149 0.000 2.908 125 T HA 0.221 4.565 4.350 -0.010 0.000 0.290 125 T C 0.947 175.688 174.700 0.069 0.000 1.034 125 T CA -0.796 61.364 62.100 0.100 0.000 1.010 125 T CB 2.062 70.966 68.868 0.061 0.000 1.068 125 T HN 0.363 nan 8.240 nan 0.000 0.481 126 E N 1.105 121.339 120.200 0.057 0.000 2.118 126 E HA -0.176 4.168 4.350 -0.010 0.000 0.195 126 E C 2.177 178.789 176.600 0.021 0.000 0.992 126 E CA 1.314 57.739 56.400 0.041 0.000 0.804 126 E CB -0.485 29.235 29.700 0.034 0.000 0.741 126 E HN 0.815 nan 8.360 nan 0.000 0.458 127 A N 1.126 123.952 122.820 0.010 0.000 1.978 127 A HA -0.153 4.161 4.320 -0.010 0.000 0.220 127 A C 2.068 179.639 177.584 -0.022 0.000 1.170 127 A CA 1.438 53.470 52.037 -0.008 0.000 0.636 127 A CB -0.336 18.654 19.000 -0.016 0.000 0.810 127 A HN 0.193 nan 8.150 nan 0.000 0.448 128 R N -1.975 118.511 120.500 -0.023 0.000 2.334 128 R HA 0.268 4.602 4.340 -0.010 0.000 0.216 128 R C 1.116 177.408 176.300 -0.013 0.000 0.905 128 R CA 0.555 56.631 56.100 -0.040 0.000 1.064 128 R CB 0.246 30.503 30.300 -0.071 0.000 1.046 128 R HN 0.649 nan 8.270 nan 0.000 0.508 129 G N 0.059 108.863 108.800 0.007 0.000 2.229 129 G HA2 -0.216 3.737 3.960 -0.010 0.000 0.189 129 G HA3 -0.216 3.737 3.960 -0.010 0.000 0.189 129 G C 0.232 175.161 174.900 0.050 0.000 1.000 129 G CA -0.260 44.853 45.100 0.023 0.000 0.663 129 G HN 0.414 nan 8.290 nan 0.000 0.493 130 A N 0.539 123.402 122.820 0.071 0.000 2.531 130 A HA 0.635 4.949 4.320 -0.010 0.000 0.236 130 A C 0.661 178.302 177.584 0.095 0.000 1.062 130 A CA 0.611 52.723 52.037 0.125 0.000 0.760 130 A CB 0.148 19.262 19.000 0.189 0.000 0.995 130 A HN 0.530 nan 8.150 nan 0.000 0.501 131 R N 0.675 121.235 120.500 0.101 0.000 2.445 131 R HA 0.376 4.710 4.340 -0.010 0.000 0.308 131 R C -0.107 176.230 176.300 0.063 0.000 0.961 131 R CA -1.015 55.128 56.100 0.071 0.000 0.862 131 R CB 1.334 31.672 30.300 0.064 0.000 1.144 131 R HN 0.764 nan 8.270 nan 0.000 0.447 132 R N 1.286 121.814 120.500 0.046 0.000 2.502 132 R HA 0.031 4.365 4.340 -0.010 0.000 0.292 132 R C 0.873 177.192 176.300 0.032 0.000 0.998 132 R CA 1.717 57.839 56.100 0.036 0.000 1.056 132 R CB -0.214 30.103 30.300 0.027 0.000 0.939 132 R HN 0.876 nan 8.270 nan 0.000 0.411 133 G N 2.153 110.969 108.800 0.026 0.000 2.234 133 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.260 133 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.260 133 G C -0.109 174.808 174.900 0.027 0.000 0.987 133 G CA 0.198 45.311 45.100 0.021 0.000 0.625 133 G HN 0.607 nan 8.290 nan 0.000 0.532 134 V N 1.663 121.600 119.914 0.040 0.000 2.649 134 V HA 0.358 4.472 4.120 -0.010 0.000 0.292 134 V C 1.155 177.276 176.094 0.046 0.000 1.055 134 V CA -0.148 62.182 62.300 0.050 0.000 1.023 134 V CB 1.640 33.506 31.823 0.072 0.000 0.992 134 V HN 0.458 nan 8.190 nan 0.000 0.480 135 K N 3.965 124.393 120.400 0.048 0.000 2.448 135 K HA 0.132 4.446 4.320 -0.010 0.000 0.278 135 K C -0.245 176.386 176.600 0.052 0.000 1.009 135 K CA 0.017 56.327 56.287 0.039 0.000 0.995 135 K CB 0.325 32.859 32.500 0.056 0.000 0.917 135 K HN 0.589 nan 8.250 nan 0.000 0.481 136 K N 2.829 123.216 120.400 -0.022 0.000 2.185 136 K HA 0.358 4.672 4.320 -0.010 0.000 0.269 136 K C -1.211 175.380 176.600 -0.015 0.000 0.987 136 K CA -0.865 55.359 56.287 -0.105 0.000 0.865 136 K CB 2.002 34.181 32.500 -0.535 0.000 1.090 136 K HN 0.221 nan 8.250 nan 0.000 0.450 137 V N 4.166 124.197 119.914 0.195 0.000 2.577 137 V HA 0.384 4.498 4.120 -0.010 0.000 0.303 137 V C -0.700 175.643 176.094 0.414 0.000 1.042 137 V CA -0.800 61.670 62.300 0.284 0.000 0.872 137 V CB 1.781 33.787 31.823 0.305 0.000 0.998 137 V HN 0.803 nan 8.190 nan 0.000 0.423 138 M N 5.073 124.888 119.600 0.358 0.000 2.383 138 M HA 0.722 5.196 4.480 -0.010 0.000 0.325 138 M C -1.741 174.761 176.300 0.336 0.000 1.092 138 M CA -0.582 54.932 55.300 0.357 0.000 0.961 138 M CB 1.881 34.668 32.600 0.312 0.000 1.672 138 M HN 0.453 nan 8.290 nan 0.000 0.438 139 V N 6.147 126.226 119.914 0.275 0.000 2.376 139 V HA 0.441 4.555 4.120 -0.010 0.000 0.287 139 V C -0.790 175.435 176.094 0.217 0.000 1.015 139 V CA -0.616 61.845 62.300 0.268 0.000 0.834 139 V CB 1.488 33.430 31.823 0.199 0.000 1.001 139 V HN 0.702 nan 8.190 nan 0.000 0.428 140 I N 5.670 126.370 120.570 0.218 0.000 2.354 140 I HA 0.501 4.665 4.170 -0.010 0.000 0.292 140 I C -0.174 176.041 176.117 0.164 0.000 0.989 140 I CA -0.344 61.076 61.300 0.200 0.000 1.188 140 I CB 1.874 39.988 38.000 0.189 0.000 1.342 140 I HN 0.268 nan 8.210 nan 0.000 0.457 141 V N 5.094 125.099 119.914 0.150 0.000 2.444 141 V HA 0.719 4.833 4.120 -0.010 0.000 0.294 141 V C -0.064 176.105 176.094 0.123 0.000 1.022 141 V CA -0.310 62.025 62.300 0.058 0.000 0.850 141 V CB 1.623 33.413 31.823 -0.056 0.000 0.992 141 V HN 0.839 nan 8.190 nan 0.000 0.426 142 T N 1.924 116.568 114.554 0.151 0.000 2.843 142 T HA 0.483 4.826 4.350 -0.010 0.000 0.302 142 T C -1.294 173.566 174.700 0.267 0.000 1.232 142 T CA -0.359 61.872 62.100 0.218 0.000 1.009 142 T CB 2.003 71.071 68.868 0.333 0.000 1.254 142 T HN 0.849 nan 8.240 nan 0.000 0.504 143 D N 0.593 121.124 120.400 0.218 0.000 2.819 143 D HA 0.451 5.085 4.640 -0.010 0.000 0.326 143 D C 0.229 176.376 176.300 -0.255 0.000 1.408 143 D CA -0.262 53.822 54.000 0.140 0.000 0.811 143 D CB 0.209 41.070 40.800 0.101 0.000 1.148 143 D HN 0.917 nan 8.370 nan 0.000 0.457 144 G N -0.258 108.279 108.800 -0.439 0.000 2.387 144 G HA2 0.274 4.228 3.960 -0.010 0.000 0.294 144 G HA3 0.274 4.228 3.960 -0.010 0.000 0.294 144 G C -1.361 173.419 174.900 -0.200 0.000 1.509 144 G CA -0.931 43.729 45.100 -0.734 0.000 0.806 144 G HN 0.031 nan 8.290 nan 0.000 0.546 145 E N 0.323 120.446 120.200 -0.128 0.000 2.398 145 E HA 0.396 4.740 4.350 -0.010 0.000 0.263 145 E C 0.694 177.331 176.600 0.060 0.000 1.046 145 E CA 0.057 56.528 56.400 0.118 0.000 0.908 145 E CB 0.898 30.673 29.700 0.125 0.000 0.963 145 E HN 0.576 nan 8.360 nan 0.000 0.431 146 S N 1.372 117.127 115.700 0.092 0.000 2.562 146 S HA 0.144 4.608 4.470 -0.010 0.000 0.275 146 S C 0.281 174.897 174.600 0.026 0.000 1.281 146 S CA -0.644 57.620 58.200 0.106 0.000 1.045 146 S CB 0.867 64.131 63.200 0.107 0.000 0.962 146 S HN 0.498 nan 8.310 nan 0.000 0.503 147 H N 0.792 119.918 119.070 0.093 0.000 2.495 147 H HA 0.045 4.609 4.556 0.012 0.000 0.287 147 H C 0.617 176.010 175.328 0.107 0.000 1.033 147 H CA 1.557 57.661 56.048 0.094 0.000 1.307 147 H CB -0.032 29.780 29.762 0.085 0.000 1.401 147 H HN 0.790 nan 8.280 nan 0.000 0.555 148 D N -0.036 120.453 120.400 0.148 0.000 2.738 148 D HA -0.042 4.592 4.640 -0.010 0.000 0.246 148 D C 0.632 176.823 176.300 -0.181 0.000 1.270 148 D CA -0.298 53.689 54.000 -0.023 0.000 0.833 148 D CB -0.726 40.028 40.800 -0.076 0.000 1.040 148 D HN 0.308 nan 8.370 nan 0.000 0.487 149 N N 1.032 119.721 118.700 -0.018 0.000 2.443 149 N HA -0.274 4.460 4.740 -0.010 0.000 0.184 149 N C 1.568 177.050 175.510 -0.046 0.000 1.037 149 N CA 1.222 54.258 53.050 -0.024 0.000 0.896 149 N CB -1.053 37.456 38.487 0.036 0.000 0.959 149 N HN 0.536 nan 8.380 nan 0.000 0.442 150 H N -0.193 118.889 119.070 0.019 0.000 2.521 150 H HA 0.164 4.711 4.556 -0.016 0.000 0.286 150 H C 1.105 176.438 175.328 0.008 0.000 1.034 150 H CA 0.580 56.636 56.048 0.012 0.000 1.278 150 H CB -0.155 29.616 29.762 0.015 0.000 1.386 150 H HN 0.250 nan 8.280 nan 0.000 0.567 151 R N 0.335 120.547 120.500 -0.479 0.000 2.246 151 R HA 0.169 4.503 4.340 -0.010 0.000 0.199 151 R C 2.525 178.747 176.300 -0.131 0.000 0.984 151 R CA 0.093 56.033 56.100 -0.266 0.000 1.015 151 R CB 0.213 30.321 30.300 -0.320 0.000 0.930 151 R HN 0.248 nan 8.270 nan 0.000 0.475 152 L N 1.144 122.298 121.223 -0.115 0.000 2.013 152 L HA -0.280 4.054 4.340 -0.010 0.000 0.212 152 L C 2.614 179.455 176.870 -0.048 0.000 1.073 152 L CA 1.658 56.457 54.840 -0.070 0.000 0.753 152 L CB -0.524 41.505 42.059 -0.050 0.000 0.890 152 L HN 0.175 nan 8.230 nan 0.000 0.432 153 K N 0.558 120.937 120.400 -0.035 0.000 2.020 153 K HA -0.300 4.013 4.320 -0.010 0.000 0.212 153 K C 2.256 178.840 176.600 -0.027 0.000 1.050 153 K CA 2.171 58.442 56.287 -0.026 0.000 0.929 153 K CB -0.026 32.467 32.500 -0.012 0.000 0.714 153 K HN -0.025 nan 8.250 nan 0.000 0.443 154 K N 0.531 120.916 120.400 -0.024 0.000 2.025 154 K HA -0.070 4.244 4.320 -0.010 0.000 0.207 154 K C 1.819 178.402 176.600 -0.027 0.000 1.049 154 K CA 1.530 57.804 56.287 -0.020 0.000 0.933 154 K CB -0.445 32.048 32.500 -0.011 0.000 0.714 154 K HN 0.057 nan 8.250 nan 0.000 0.438 155 V N 1.399 121.291 119.914 -0.037 0.000 2.287 155 V HA -0.257 3.857 4.120 -0.010 0.000 0.248 155 V C 2.321 178.395 176.094 -0.034 0.000 1.053 155 V CA 1.692 63.969 62.300 -0.037 0.000 1.027 155 V CB -0.489 31.302 31.823 -0.053 0.000 0.646 155 V HN 0.299 nan 8.190 nan 0.000 0.447 156 I N -0.153 120.394 120.570 -0.039 0.000 2.226 156 I HA -0.223 3.941 4.170 -0.010 0.000 0.245 156 I C 2.523 178.613 176.117 -0.045 0.000 1.100 156 I CA 1.680 62.955 61.300 -0.042 0.000 1.374 156 I CB -1.224 36.748 38.000 -0.046 0.000 1.057 156 I HN 0.393 nan 8.210 nan 0.000 0.413 157 Q N 1.225 121.001 119.800 -0.040 0.000 2.124 157 Q HA -0.202 4.132 4.340 -0.010 0.000 0.202 157 Q C 1.719 177.696 176.000 -0.038 0.000 0.977 157 Q CA 1.725 57.505 55.803 -0.039 0.000 0.850 157 Q CB -0.175 28.544 28.738 -0.032 0.000 0.901 157 Q HN 0.378 nan 8.270 nan 0.000 0.429 158 D N -1.073 119.309 120.400 -0.031 0.000 2.144 158 D HA -0.134 4.500 4.640 -0.010 0.000 0.199 158 D C 1.803 178.081 176.300 -0.036 0.000 0.984 158 D CA 1.241 55.225 54.000 -0.027 0.000 0.834 158 D CB -0.419 40.371 40.800 -0.016 0.000 0.955 158 D HN 0.328 nan 8.370 nan 0.000 0.465 159 C N 0.438 119.714 119.300 -0.041 0.000 2.446 159 C HA -0.086 4.368 4.460 -0.010 0.000 0.277 159 C C 2.617 177.559 174.990 -0.079 0.000 1.275 159 C CA 0.443 59.426 59.018 -0.058 0.000 1.727 159 C CB -0.630 27.082 27.740 -0.047 0.000 2.010 159 C HN 0.327 nan 8.230 nan 0.000 0.486 160 E N 1.579 121.736 120.200 -0.071 0.000 2.077 160 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 160 E C 1.517 178.076 176.600 -0.069 0.000 0.989 160 E CA 1.612 57.965 56.400 -0.078 0.000 0.800 160 E CB -0.398 29.259 29.700 -0.073 0.000 0.746 160 E HN 0.510 nan 8.360 nan 0.000 0.452 161 D N 0.279 120.646 120.400 -0.055 0.000 2.219 161 D HA -0.116 4.518 4.640 -0.010 0.000 0.205 161 D C 0.740 177.009 176.300 -0.051 0.000 0.970 161 D CA 0.838 54.810 54.000 -0.046 0.000 0.851 161 D CB -0.065 40.715 40.800 -0.034 0.000 0.943 161 D HN 0.408 nan 8.370 nan 0.000 0.488 162 E N 0.094 120.255 120.200 -0.066 0.000 2.419 162 E HA 0.079 4.423 4.350 -0.010 0.000 0.190 162 E C -0.513 176.019 176.600 -0.114 0.000 1.040 162 E CA -0.237 56.115 56.400 -0.080 0.000 0.900 162 E CB -0.218 29.433 29.700 -0.081 0.000 1.054 162 E HN 0.176 nan 8.360 nan 0.000 0.462 163 N N 0.918 119.558 118.700 -0.100 0.000 2.716 163 N HA -0.203 4.531 4.740 -0.010 0.000 0.250 163 N C -0.914 174.511 175.510 -0.142 0.000 1.033 163 N CA 0.471 53.459 53.050 -0.104 0.000 0.727 163 N CB -1.080 37.361 38.487 -0.077 0.000 0.950 163 N HN 0.284 nan 8.380 nan 0.000 0.541 164 I N 0.740 121.206 120.570 -0.173 0.000 2.301 164 I HA 0.048 4.212 4.170 -0.010 0.000 0.292 164 I C 0.895 176.937 176.117 -0.125 0.000 1.046 164 I CA -0.392 60.779 61.300 -0.214 0.000 1.282 164 I CB 1.003 38.838 38.000 -0.275 0.000 1.409 164 I HN 0.247 nan 8.210 nan 0.000 0.484 165 Q N 7.580 127.334 119.800 -0.076 0.000 2.313 165 Q HA 0.237 4.571 4.340 -0.010 0.000 0.266 165 Q C -0.803 175.172 176.000 -0.041 0.000 0.989 165 Q CA -0.151 55.602 55.803 -0.082 0.000 0.890 165 Q CB 0.705 29.464 28.738 0.034 0.000 1.200 165 Q HN 0.555 nan 8.270 nan 0.000 0.396 166 R N 3.689 124.088 120.500 -0.169 0.000 2.437 166 R HA 0.407 4.741 4.340 -0.010 0.000 0.310 166 R C -1.273 174.964 176.300 -0.106 0.000 0.955 166 R CA -0.466 55.610 56.100 -0.040 0.000 0.851 166 R CB 1.243 31.526 30.300 -0.028 0.000 1.161 166 R HN 0.455 nan 8.270 nan 0.000 0.446 167 F N 1.330 121.419 119.950 0.232 0.000 2.426 167 F HA 0.322 4.842 4.527 -0.011 0.000 0.348 167 F C 0.504 176.446 175.800 0.236 0.000 1.124 167 F CA -0.533 57.644 58.000 0.295 0.000 1.008 167 F CB 2.019 41.175 39.000 0.260 0.000 1.139 167 F HN 0.439 nan 8.300 nan 0.000 0.452 168 S N 3.887 119.832 115.700 0.407 0.000 2.472 168 S HA 0.841 5.305 4.470 -0.010 0.000 0.303 168 S C -0.866 173.909 174.600 0.291 0.000 1.099 168 S CA -0.714 57.680 58.200 0.322 0.000 1.077 168 S CB 1.448 64.826 63.200 0.298 0.000 1.031 168 S HN 0.499 nan 8.310 nan 0.000 0.487 169 I N 2.157 122.814 120.570 0.146 0.000 2.418 169 I HA 0.562 4.726 4.170 -0.010 0.000 0.287 169 I C -0.092 176.019 176.117 -0.009 0.000 1.008 169 I CA -0.834 60.457 61.300 -0.015 0.000 1.104 169 I CB 1.788 39.695 38.000 -0.155 0.000 1.264 169 I HN 0.887 nan 8.210 nan 0.000 0.438 170 A N 7.988 130.758 122.820 -0.083 0.000 2.258 170 A HA 0.717 5.031 4.320 -0.010 0.000 0.316 170 A C -0.424 177.146 177.584 -0.024 0.000 1.279 170 A CA -0.407 51.583 52.037 -0.079 0.000 0.876 170 A CB 0.243 19.099 19.000 -0.241 0.000 1.170 170 A HN 0.698 nan 8.150 nan 0.000 0.520 171 I N 4.021 124.665 120.570 0.123 0.000 2.297 171 I HA 0.129 4.293 4.170 -0.010 0.000 0.291 171 I C 0.504 176.766 176.117 0.242 0.000 1.033 171 I CA -0.140 61.225 61.300 0.107 0.000 1.253 171 I CB 1.259 39.294 38.000 0.057 0.000 1.396 171 I HN 0.649 nan 8.210 nan 0.000 0.476 172 L N 5.883 127.223 121.223 0.196 0.000 2.612 172 L HA 0.137 4.471 4.340 -0.010 0.000 0.230 172 L C 2.199 179.178 176.870 0.181 0.000 1.140 172 L CA 0.165 55.148 54.840 0.238 0.000 0.896 172 L CB -0.651 41.526 42.059 0.196 0.000 1.065 172 L HN 0.826 nan 8.230 nan 0.000 0.447 173 G N 1.419 110.302 108.800 0.138 0.000 2.587 173 G HA2 -0.367 3.587 3.960 -0.010 0.000 0.217 173 G HA3 -0.367 3.587 3.960 -0.010 0.000 0.217 173 G C 1.795 176.779 174.900 0.140 0.000 1.240 173 G CA 1.351 46.523 45.100 0.121 0.000 0.794 173 G HN 0.498 nan 8.290 nan 0.000 0.580 174 S N -0.387 115.404 115.700 0.152 0.000 2.383 174 S HA -0.172 4.292 4.470 -0.010 0.000 0.229 174 S C 2.220 176.925 174.600 0.175 0.000 1.030 174 S CA 1.687 59.974 58.200 0.146 0.000 1.002 174 S CB -0.654 62.630 63.200 0.139 0.000 0.829 174 S HN 0.362 nan 8.310 nan 0.000 0.467 175 Y N 3.010 123.299 120.300 -0.018 0.000 2.145 175 Y HA -0.014 4.529 4.550 -0.013 0.000 0.286 175 Y C 2.668 178.578 175.900 0.017 0.000 1.145 175 Y CA 1.111 59.195 58.100 -0.026 0.000 1.148 175 Y CB -0.794 37.644 38.460 -0.036 0.000 0.981 175 Y HN 0.283 nan 8.280 nan 0.000 0.507 176 N N -0.026 118.802 118.700 0.215 0.000 2.120 176 N HA -0.143 4.591 4.740 -0.010 0.000 0.188 176 N C 1.852 177.411 175.510 0.083 0.000 1.024 176 N CA 1.224 54.354 53.050 0.134 0.000 0.852 176 N CB -0.375 38.184 38.487 0.121 0.000 1.003 176 N HN 0.363 nan 8.380 nan 0.000 0.424 177 R N -0.144 120.403 120.500 0.078 0.000 2.148 177 R HA 0.006 4.340 4.340 -0.010 0.000 0.227 177 R C 1.673 177.986 176.300 0.022 0.000 1.103 177 R CA 1.079 57.209 56.100 0.049 0.000 0.983 177 R CB -0.209 30.123 30.300 0.054 0.000 0.874 177 R HN 0.174 nan 8.270 nan 0.000 0.451 178 G N 0.145 108.950 108.800 0.008 0.000 3.284 178 G HA2 -0.044 3.910 3.960 -0.010 0.000 0.236 178 G HA3 -0.044 3.910 3.960 -0.010 0.000 0.236 178 G C -0.132 174.743 174.900 -0.042 0.000 1.158 178 G CA -0.416 44.663 45.100 -0.036 0.000 0.774 178 G HN 0.231 nan 8.290 nan 0.000 0.545 179 N N -0.476 118.220 118.700 -0.006 0.000 2.735 179 N HA -0.136 4.598 4.740 -0.010 0.000 0.248 179 N C -0.171 175.329 175.510 -0.016 0.000 1.083 179 N CA 0.639 53.689 53.050 0.001 0.000 0.703 179 N CB -1.365 37.118 38.487 -0.005 0.000 1.005 179 N HN 0.350 nan 8.380 nan 0.000 0.550 180 L N 0.410 121.613 121.223 -0.033 0.000 2.307 180 L HA 0.288 4.622 4.340 -0.010 0.000 0.282 180 L C 1.147 178.070 176.870 0.088 0.000 1.051 180 L CA -0.438 54.355 54.840 -0.077 0.000 0.804 180 L CB 1.671 43.487 42.059 -0.404 0.000 1.197 180 L HN 0.057 nan 8.230 nan 0.000 0.431 181 S N 0.667 116.420 115.700 0.089 0.000 2.552 181 S HA 0.018 4.482 4.470 -0.010 0.000 0.289 181 S C 1.079 175.850 174.600 0.286 0.000 1.304 181 S CA -0.028 58.261 58.200 0.148 0.000 1.063 181 S CB 0.529 63.790 63.200 0.102 0.000 0.848 181 S HN 0.782 nan 8.310 nan 0.000 0.499 182 T N 1.469 116.186 114.554 0.273 0.000 3.069 182 T HA 0.268 4.612 4.350 -0.010 0.000 0.252 182 T C 1.111 175.945 174.700 0.222 0.000 1.053 182 T CA -0.136 62.162 62.100 0.330 0.000 0.964 182 T CB -0.033 69.013 68.868 0.297 0.000 1.005 182 T HN 0.570 nan 8.240 nan 0.000 0.532 183 E N 2.591 122.883 120.200 0.153 0.000 2.021 183 E HA -0.098 4.246 4.350 -0.010 0.000 0.200 183 E C 2.112 178.756 176.600 0.074 0.000 1.015 183 E CA 1.539 57.991 56.400 0.087 0.000 0.824 183 E CB -0.171 29.568 29.700 0.066 0.000 0.762 183 E HN 0.517 nan 8.360 nan 0.000 0.454 184 K N -0.548 119.917 120.400 0.109 0.000 2.097 184 K HA -0.137 4.177 4.320 -0.010 0.000 0.206 184 K C 2.084 178.762 176.600 0.131 0.000 1.049 184 K CA 1.018 57.362 56.287 0.095 0.000 0.933 184 K CB -0.304 32.260 32.500 0.106 0.000 0.717 184 K HN 0.089 nan 8.250 nan 0.000 0.442 185 F N 1.865 121.815 119.950 -0.001 0.000 2.069 185 F HA -0.219 4.303 4.527 -0.008 0.000 0.298 185 F C 1.921 177.675 175.800 -0.076 0.000 1.113 185 F CA 1.157 59.112 58.000 -0.076 0.000 1.214 185 F CB -0.688 38.158 39.000 -0.255 0.000 0.978 185 F HN -0.289 nan 8.300 nan 0.000 0.474 186 V N 0.673 120.450 119.914 -0.229 0.000 2.343 186 V HA -0.255 3.859 4.120 -0.010 0.000 0.247 186 V C 2.554 178.414 176.094 -0.390 0.000 1.051 186 V CA 2.159 64.244 62.300 -0.358 0.000 1.036 186 V CB -0.662 31.072 31.823 -0.149 0.000 0.654 186 V HN 0.278 nan 8.190 nan 0.000 0.451 187 E N -0.146 119.922 120.200 -0.220 0.000 2.077 187 E HA -0.251 4.093 4.350 -0.010 0.000 0.193 187 E C 2.224 178.702 176.600 -0.203 0.000 0.989 187 E CA 1.500 57.775 56.400 -0.208 0.000 0.800 187 E CB -0.146 29.493 29.700 -0.103 0.000 0.746 187 E HN 0.761 nan 8.360 nan 0.000 0.452 188 E N 0.237 120.360 120.200 -0.128 0.000 2.051 188 E HA -0.165 4.179 4.350 -0.010 0.000 0.192 188 E C 1.984 178.511 176.600 -0.121 0.000 0.991 188 E CA 0.832 57.187 56.400 -0.075 0.000 0.799 188 E CB 0.074 29.793 29.700 0.032 0.000 0.748 188 E HN 0.077 nan 8.360 nan 0.000 0.449 189 I N 1.421 121.871 120.570 -0.199 0.000 2.394 189 I HA -0.202 3.962 4.170 -0.010 0.000 0.251 189 I C 2.178 178.154 176.117 -0.234 0.000 1.136 189 I CA 1.282 62.497 61.300 -0.142 0.000 1.425 189 I CB -0.971 36.963 38.000 -0.109 0.000 1.079 189 I HN 0.114 nan 8.210 nan 0.000 0.425 190 K N 1.011 121.049 120.400 -0.603 0.000 2.097 190 K HA -0.130 4.184 4.320 -0.010 0.000 0.206 190 K C 2.216 178.652 176.600 -0.274 0.000 1.049 190 K CA 1.719 57.598 56.287 -0.679 0.000 0.933 190 K CB -0.145 31.874 32.500 -0.801 0.000 0.717 190 K HN 0.403 nan 8.250 nan 0.000 0.442 191 S N 0.858 116.433 115.700 -0.207 0.000 2.442 191 S HA -0.105 4.359 4.470 -0.010 0.000 0.236 191 S C 1.863 176.412 174.600 -0.085 0.000 1.007 191 S CA 0.867 58.992 58.200 -0.125 0.000 0.965 191 S CB -0.433 62.709 63.200 -0.097 0.000 0.773 191 S HN 0.214 nan 8.310 nan 0.000 0.504 192 I N 1.690 122.223 120.570 -0.061 0.000 2.584 192 I HA 0.124 4.288 4.170 -0.010 0.000 0.255 192 I C 1.651 177.757 176.117 -0.018 0.000 1.145 192 I CA 0.313 61.600 61.300 -0.022 0.000 1.462 192 I CB -0.564 37.450 38.000 0.024 0.000 1.102 192 I HN 0.337 nan 8.210 nan 0.000 0.433 193 A N 0.745 123.565 122.820 0.001 0.000 2.445 193 A HA 0.262 4.576 4.320 -0.010 0.000 0.242 193 A C 0.562 178.061 177.584 -0.142 0.000 1.075 193 A CA 0.009 52.047 52.037 0.002 0.000 0.777 193 A CB 0.136 19.221 19.000 0.142 0.000 1.013 193 A HN 0.210 nan 8.150 nan 0.000 0.493 194 S N 0.697 116.188 115.700 -0.348 0.000 2.593 194 S HA 0.183 4.647 4.470 -0.010 0.000 0.269 194 S C 0.238 174.512 174.600 -0.542 0.000 1.334 194 S CA -0.330 57.534 58.200 -0.560 0.000 1.015 194 S CB 0.356 63.009 63.200 -0.911 0.000 0.912 194 S HN 0.711 nan 8.310 nan 0.000 0.541 195 E N 2.429 122.418 120.200 -0.352 0.000 2.313 195 E HA 0.262 4.606 4.350 -0.010 0.000 0.272 195 E C -2.233 174.318 176.600 -0.083 0.000 1.038 195 E CA -1.855 54.453 56.400 -0.154 0.000 0.863 195 E CB 0.271 29.911 29.700 -0.100 0.000 1.060 195 E HN 0.372 nan 8.360 nan 0.000 0.402 196 P HA 0.019 nan 4.420 nan 0.000 0.276 196 P C 0.278 177.667 177.300 0.148 0.000 1.235 196 P CA -0.098 63.050 63.100 0.079 0.000 0.772 196 P CB 1.144 32.883 31.700 0.065 0.000 0.871 197 T N 2.084 116.672 114.554 0.056 0.000 2.653 197 T HA -0.211 4.133 4.350 -0.010 0.000 0.268 197 T C 1.638 176.400 174.700 0.103 0.000 1.035 197 T CA 1.971 64.111 62.100 0.066 0.000 1.154 197 T CB -0.433 68.426 68.868 -0.014 0.000 0.862 197 T HN 0.626 nan 8.240 nan 0.000 0.441 198 E N 1.526 121.754 120.200 0.048 0.000 2.187 198 E HA -0.238 4.106 4.350 -0.010 0.000 0.199 198 E C 1.771 178.320 176.600 -0.085 0.000 1.004 198 E CA 1.169 57.569 56.400 0.001 0.000 0.813 198 E CB -0.254 29.436 29.700 -0.016 0.000 0.736 198 E HN 0.361 nan 8.360 nan 0.000 0.468 199 K N 0.014 120.381 120.400 -0.056 0.000 2.262 199 K HA 0.038 4.352 4.320 -0.010 0.000 0.200 199 K C 1.447 177.914 176.600 -0.222 0.000 1.049 199 K CA 0.767 56.954 56.287 -0.167 0.000 0.979 199 K CB -0.040 32.360 32.500 -0.167 0.000 0.773 199 K HN 0.384 nan 8.250 nan 0.000 0.474 200 H N -1.728 117.341 119.070 -0.002 0.000 2.648 200 H HA 0.151 4.700 4.556 -0.010 0.000 0.265 200 H C -0.409 175.075 175.328 0.260 0.000 0.961 200 H CA -0.267 55.800 56.048 0.032 0.000 1.185 200 H CB 0.243 29.828 29.762 -0.295 0.000 1.449 200 H HN -0.051 nan 8.280 nan 0.000 0.523 201 F N 0.891 120.869 119.950 0.047 0.000 2.443 201 F HA 0.450 4.971 4.527 -0.011 0.000 0.335 201 F C -1.545 174.183 175.800 -0.119 0.000 1.104 201 F CA -1.745 56.289 58.000 0.057 0.000 1.013 201 F CB 0.630 39.616 39.000 -0.024 0.000 1.136 201 F HN -0.211 nan 8.300 nan 0.000 0.470 202 F N 4.947 124.301 119.950 -0.993 0.000 2.507 202 F HA 0.291 4.812 4.527 -0.011 0.000 0.328 202 F C -0.112 175.009 175.800 -1.132 0.000 1.136 202 F CA -0.986 56.525 58.000 -0.814 0.000 0.930 202 F CB 1.215 39.997 39.000 -0.362 0.000 1.166 202 F HN 0.429 nan 8.300 nan 0.000 0.436 203 N N 3.505 121.783 118.700 -0.703 0.000 2.437 203 N HA 0.285 5.019 4.740 -0.010 0.000 0.243 203 N C -1.436 173.985 175.510 -0.149 0.000 1.041 203 N CA 0.003 52.831 53.050 -0.370 0.000 0.940 203 N CB 1.079 39.507 38.487 -0.099 0.000 1.133 203 N HN 0.335 nan 8.380 nan 0.000 0.506 204 V N 3.612 123.458 119.914 -0.113 0.000 2.347 204 V HA 0.099 4.213 4.120 -0.010 0.000 0.280 204 V C 1.739 177.825 176.094 -0.014 0.000 1.021 204 V CA -0.486 61.777 62.300 -0.062 0.000 0.847 204 V CB 0.940 32.702 31.823 -0.103 0.000 0.990 204 V HN 0.808 nan 8.190 nan 0.000 0.444 205 S N 3.247 118.948 115.700 0.002 0.000 2.365 205 S HA -0.132 4.332 4.470 -0.010 0.000 0.225 205 S C 0.526 175.150 174.600 0.040 0.000 1.039 205 S CA 1.434 59.651 58.200 0.029 0.000 1.033 205 S CB -0.258 62.958 63.200 0.026 0.000 0.887 205 S HN 0.927 nan 8.310 nan 0.000 0.447 206 D N -1.099 119.313 120.400 0.019 0.000 2.639 206 D HA 0.255 4.889 4.640 -0.010 0.000 0.271 206 D C -0.207 176.088 176.300 -0.007 0.000 1.254 206 D CA -0.619 53.397 54.000 0.026 0.000 0.810 206 D CB 0.931 41.754 40.800 0.037 0.000 1.351 206 D HN -0.032 nan 8.370 nan 0.000 0.427 207 E N 0.075 120.274 120.200 -0.001 0.000 2.086 207 E HA -0.153 4.191 4.350 -0.010 0.000 0.200 207 E C 1.812 178.375 176.600 -0.061 0.000 1.012 207 E CA 1.362 57.738 56.400 -0.040 0.000 0.812 207 E CB -0.099 29.591 29.700 -0.017 0.000 0.743 207 E HN 0.438 nan 8.360 nan 0.000 0.453 208 I N 0.321 120.868 120.570 -0.037 0.000 2.567 208 I HA -0.162 4.002 4.170 -0.010 0.000 0.257 208 I C 1.876 177.972 176.117 -0.035 0.000 1.184 208 I CA 1.074 62.352 61.300 -0.038 0.000 1.451 208 I CB -1.074 36.913 38.000 -0.021 0.000 1.089 208 I HN 0.061 nan 8.210 nan 0.000 0.441 209 A N -0.096 122.702 122.820 -0.036 0.000 2.218 209 A HA -0.007 4.307 4.320 -0.010 0.000 0.209 209 A C 2.116 179.666 177.584 -0.057 0.000 1.168 209 A CA 0.085 52.102 52.037 -0.033 0.000 0.804 209 A CB -0.310 18.677 19.000 -0.022 0.000 0.834 209 A HN 0.294 nan 8.150 nan 0.000 0.482 210 L N 0.737 121.902 121.223 -0.097 0.000 2.012 210 L HA -0.171 4.163 4.340 -0.010 0.000 0.210 210 L C 2.541 179.381 176.870 -0.050 0.000 1.073 210 L CA 2.583 57.317 54.840 -0.177 0.000 0.748 210 L CB -0.524 41.362 42.059 -0.288 0.000 0.891 210 L HN 0.401 nan 8.230 nan 0.000 0.431 211 V N -4.832 115.097 119.914 0.026 0.000 2.867 211 V HA -0.196 3.918 4.120 -0.010 0.000 0.260 211 V C 2.141 178.260 176.094 0.043 0.000 1.099 211 V CA 1.938 64.290 62.300 0.086 0.000 1.122 211 V CB -1.805 30.035 31.823 0.028 0.000 0.708 211 V HN 0.488 nan 8.190 nan 0.000 0.490 212 T N 2.279 116.840 114.554 0.012 0.000 2.881 212 T HA 0.020 4.363 4.350 -0.010 0.000 0.270 212 T C 1.620 176.332 174.700 0.019 0.000 1.068 212 T CA 2.070 64.175 62.100 0.009 0.000 1.131 212 T CB -0.442 68.427 68.868 0.003 0.000 0.871 212 T HN 0.867 nan 8.240 nan 0.000 0.479 213 I N -1.300 119.276 120.570 0.009 0.000 3.793 213 I HA 0.180 4.344 4.170 -0.010 0.000 0.315 213 I C 1.800 177.890 176.117 -0.045 0.000 1.275 213 I CA 0.065 61.361 61.300 -0.007 0.000 1.214 213 I CB -0.327 37.587 38.000 -0.143 0.000 1.018 213 I HN -0.087 nan 8.210 nan 0.000 0.439 214 V N 2.023 121.936 119.914 -0.002 0.000 2.287 214 V HA -0.319 3.795 4.120 -0.010 0.000 0.248 214 V C 2.766 178.811 176.094 -0.081 0.000 1.053 214 V CA 2.550 64.812 62.300 -0.062 0.000 1.027 214 V CB -0.864 30.908 31.823 -0.084 0.000 0.646 214 V HN 0.572 nan 8.190 nan 0.000 0.447 215 K N -0.234 120.142 120.400 -0.041 0.000 1.991 215 K HA -0.221 4.093 4.320 -0.010 0.000 0.212 215 K C 2.205 178.797 176.600 -0.014 0.000 1.049 215 K CA 2.259 58.528 56.287 -0.030 0.000 0.932 215 K CB -0.417 32.077 32.500 -0.011 0.000 0.717 215 K HN 0.517 nan 8.250 nan 0.000 0.441 216 T N 2.098 116.672 114.554 0.033 0.000 2.708 216 T HA -0.163 4.181 4.350 -0.010 0.000 0.266 216 T C 1.746 176.498 174.700 0.087 0.000 1.037 216 T CA 1.346 63.504 62.100 0.096 0.000 1.146 216 T CB -0.281 68.719 68.868 0.220 0.000 0.865 216 T HN 0.200 nan 8.240 nan 0.000 0.435 217 L N 1.617 122.829 121.223 -0.020 0.000 2.042 217 L HA 0.050 4.384 4.340 -0.010 0.000 0.210 217 L C 2.560 179.287 176.870 -0.240 0.000 1.076 217 L CA 2.148 56.860 54.840 -0.213 0.000 0.749 217 L CB -1.222 40.547 42.059 -0.483 0.000 0.893 217 L HN 0.295 nan 8.230 nan 0.000 0.432 218 G N -1.155 107.540 108.800 -0.176 0.000 2.442 218 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.219 218 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.219 218 G C 1.392 176.232 174.900 -0.100 0.000 1.141 218 G CA 0.830 45.839 45.100 -0.153 0.000 0.763 218 G HN 0.595 nan 8.290 nan 0.000 0.554 219 E N -0.092 120.074 120.200 -0.056 0.000 2.274 219 E HA 0.001 4.345 4.350 -0.010 0.000 0.194 219 E C 2.565 179.164 176.600 -0.003 0.000 0.996 219 E CA 0.299 56.687 56.400 -0.020 0.000 0.840 219 E CB 0.023 29.724 29.700 0.002 0.000 0.772 219 E HN 0.385 nan 8.360 nan 0.000 0.491 220 R N 0.117 120.607 120.500 -0.016 0.000 2.206 220 R HA 0.191 4.525 4.340 -0.010 0.000 0.198 220 R C 1.205 177.546 176.300 0.069 0.000 0.986 220 R CA -0.063 56.067 56.100 0.051 0.000 1.029 220 R CB 0.301 30.688 30.300 0.146 0.000 0.966 220 R HN 0.062 nan 8.270 nan 0.000 0.487 221 I N 0.000 120.479 120.570 -0.152 0.000 2.984 221 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 221 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 221 I CB 0.000 37.852 38.000 -0.247 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494