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 2wk7_1_B DATA FIRST_RESID 4 DATA SEQUENCE PQLPDFIQNK IDHYIENYFD INKNGKHLVL GKQASPDDII LQSNDYLALA DATA SEQUENCE NHPLIKARLA KSLLEXXXXX XMSASFLQND YDKPMIEKRL AKFTGFDECL DATA SEQUENCE LSQSGWNANV GLLQTICQPN TNVYIDFFAH MSLWEGARYA NAQAHPFMHN DATA SEQUENCE NCDHLRMLIQ RHGPGIIVVD SIYSTLGTIA PLAELVNISK EFGCALLVDE DATA SEQUENCE SHSLGTHGPN GAGLLAELGL TREVHFMTAS LAKTFAYRAG AIWCNNEVNR DATA SEQUENCE CVPFISYPAI FSSTLLPYEA AGLETTLEII ESADNRRQHL DRMARKLRIG DATA SEQUENCE LSQLGLTIRS ESQIIGLETG DERNTEKVRD YLESNGVFGS VFCRPATSKN DATA SEQUENCE KNIIRLSLNS DVNDEQIAKI IEVCSDAVNY GDFYFRL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.284 177.300 -0.027 0.000 1.155 4 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 4 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 5 Q N 1.563 121.348 119.800 -0.026 0.000 2.379 5 Q HA 0.221 4.562 4.340 0.001 0.000 0.320 5 Q C 0.137 176.103 176.000 -0.056 0.000 1.153 5 Q CA 0.344 56.126 55.803 -0.035 0.000 0.993 5 Q CB 0.253 28.975 28.738 -0.027 0.000 1.265 5 Q HN 0.484 nan 8.270 nan 0.000 0.423 6 L N 2.336 123.513 121.223 -0.077 0.000 2.417 6 L HA 0.416 4.756 4.340 0.001 0.000 0.268 6 L C -1.775 174.997 176.870 -0.163 0.000 1.158 6 L CA -1.737 53.023 54.840 -0.134 0.000 0.819 6 L CB 0.825 42.792 42.059 -0.153 0.000 1.112 6 L HN 0.692 nan 8.230 nan 0.000 0.458 7 P HA 0.126 nan 4.420 nan 0.000 0.272 7 P C -0.012 177.094 177.300 -0.322 0.000 1.223 7 P CA -0.310 62.632 63.100 -0.262 0.000 0.784 7 P CB 0.564 32.038 31.700 -0.376 0.000 0.923 8 D N 0.541 120.865 120.400 -0.127 0.000 2.149 8 D HA -0.160 4.481 4.640 0.001 0.000 0.198 8 D C 1.565 177.826 176.300 -0.067 0.000 0.990 8 D CA 1.369 55.332 54.000 -0.063 0.000 0.839 8 D CB -0.670 40.145 40.800 0.026 0.000 0.948 8 D HN 0.544 nan 8.370 nan 0.000 0.460 9 F N -0.202 119.744 119.950 -0.007 0.000 2.269 9 F HA 0.001 4.528 4.527 0.001 0.000 0.301 9 F C 1.931 177.724 175.800 -0.011 0.000 1.082 9 F CA 0.693 58.687 58.000 -0.011 0.000 1.360 9 F CB -0.586 38.406 39.000 -0.012 0.000 1.041 9 F HN -0.063 nan 8.300 nan 0.000 0.512 10 I N -0.090 120.109 120.570 -0.618 0.000 2.385 10 I HA -0.110 4.061 4.170 0.001 0.000 0.244 10 I C 2.562 178.570 176.117 -0.181 0.000 1.089 10 I CA 0.814 61.908 61.300 -0.345 0.000 1.410 10 I CB -0.600 37.124 38.000 -0.459 0.000 1.117 10 I HN 0.124 nan 8.210 nan 0.000 0.429 11 Q N 1.590 121.271 119.800 -0.198 0.000 2.112 11 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 11 Q C 1.914 177.891 176.000 -0.038 0.000 0.987 11 Q CA 2.041 57.785 55.803 -0.098 0.000 0.858 11 Q CB -0.170 28.513 28.738 -0.091 0.000 0.905 11 Q HN 0.348 nan 8.270 nan 0.000 0.420 12 N N 0.200 118.882 118.700 -0.029 0.000 2.061 12 N HA -0.204 4.536 4.740 0.001 0.000 0.193 12 N C 1.404 176.939 175.510 0.042 0.000 1.030 12 N CA 1.727 54.784 53.050 0.011 0.000 0.856 12 N CB -0.393 38.102 38.487 0.013 0.000 1.023 12 N HN 0.417 nan 8.380 nan 0.000 0.424 13 K N 0.672 121.091 120.400 0.031 0.000 2.026 13 K HA -0.065 4.256 4.320 0.001 0.000 0.208 13 K C 1.759 178.412 176.600 0.089 0.000 1.048 13 K CA 1.028 57.352 56.287 0.062 0.000 0.929 13 K CB -0.088 32.431 32.500 0.032 0.000 0.713 13 K HN -0.030 nan 8.250 nan 0.000 0.439 14 I N 2.521 123.112 120.570 0.034 0.000 2.264 14 I HA -0.256 3.915 4.170 0.001 0.000 0.248 14 I C 1.633 177.798 176.117 0.081 0.000 1.111 14 I CA 1.493 62.817 61.300 0.040 0.000 1.382 14 I CB -1.242 36.757 38.000 -0.001 0.000 1.060 14 I HN 0.302 nan 8.210 nan 0.000 0.418 15 D N -0.466 119.978 120.400 0.073 0.000 2.097 15 D HA -0.204 4.436 4.640 0.001 0.000 0.197 15 D C 2.158 178.509 176.300 0.085 0.000 0.984 15 D CA 1.379 55.419 54.000 0.068 0.000 0.826 15 D CB -0.493 40.343 40.800 0.061 0.000 0.973 15 D HN 0.402 nan 8.370 nan 0.000 0.460 16 H N -0.665 118.424 119.070 0.032 0.000 2.352 16 H HA -0.179 4.378 4.556 0.001 0.000 0.299 16 H C 1.967 177.332 175.328 0.061 0.000 1.097 16 H CA 1.736 57.809 56.048 0.041 0.000 1.311 16 H CB -0.347 29.448 29.762 0.055 0.000 1.377 16 H HN 0.155 nan 8.280 nan 0.000 0.504 17 Y N 0.470 120.770 120.300 0.001 0.000 2.070 17 Y HA -0.227 4.323 4.550 0.001 0.000 0.279 17 Y C 2.476 178.234 175.900 -0.237 0.000 1.134 17 Y CA 2.069 60.098 58.100 -0.118 0.000 1.113 17 Y CB -0.723 37.581 38.460 -0.260 0.000 0.981 17 Y HN 0.227 nan 8.280 nan 0.000 0.487 18 I N 0.466 120.887 120.570 -0.248 0.000 2.181 18 I HA -0.420 3.750 4.170 0.001 0.000 0.247 18 I C 2.368 178.294 176.117 -0.317 0.000 1.081 18 I CA 2.038 63.084 61.300 -0.423 0.000 1.340 18 I CB -0.414 37.553 38.000 -0.055 0.000 1.036 18 I HN 0.451 nan 8.210 nan 0.000 0.417 19 E N 0.319 120.399 120.200 -0.200 0.000 2.047 19 E HA -0.174 4.176 4.350 0.001 0.000 0.191 19 E C 1.472 177.928 176.600 -0.240 0.000 0.987 19 E CA 1.067 57.366 56.400 -0.167 0.000 0.799 19 E CB -0.083 29.530 29.700 -0.144 0.000 0.752 19 E HN 0.504 nan 8.360 nan 0.000 0.449 20 N N -0.743 117.760 118.700 -0.328 0.000 2.336 20 N HA -0.006 4.735 4.740 0.001 0.000 0.189 20 N C 0.408 175.573 175.510 -0.575 0.000 1.113 20 N CA 0.593 53.394 53.050 -0.414 0.000 0.858 20 N CB 0.430 38.625 38.487 -0.488 0.000 0.970 20 N HN 0.243 nan 8.380 nan 0.000 0.471 21 Y N -1.934 117.996 120.300 -0.618 0.000 2.494 21 Y HA 0.256 4.807 4.550 0.001 0.000 0.271 21 Y C 1.042 176.791 175.900 -0.251 0.000 1.113 21 Y CA -0.195 57.535 58.100 -0.617 0.000 1.240 21 Y CB 0.291 38.087 38.460 -1.108 0.000 1.268 21 Y HN -0.145 nan 8.280 nan 0.000 0.510 22 F N -0.124 119.755 119.950 -0.117 0.000 2.479 22 F HA 0.108 4.636 4.527 0.001 0.000 0.280 22 F C 1.794 177.548 175.800 -0.076 0.000 0.982 22 F CA 0.092 58.053 58.000 -0.065 0.000 1.276 22 F CB -1.012 37.983 39.000 -0.008 0.000 1.137 22 F HN -0.156 nan 8.300 nan 0.000 0.660 23 D N 1.482 121.949 120.400 0.112 0.000 2.149 23 D HA -0.134 4.507 4.640 0.001 0.000 0.198 23 D C 2.436 178.731 176.300 -0.009 0.000 0.990 23 D CA 1.384 55.409 54.000 0.041 0.000 0.839 23 D CB -0.389 40.415 40.800 0.007 0.000 0.948 23 D HN 0.258 nan 8.370 nan 0.000 0.460 24 I N -0.555 119.981 120.570 -0.056 0.000 2.567 24 I HA -0.085 4.085 4.170 0.001 0.000 0.257 24 I C 0.085 176.166 176.117 -0.059 0.000 1.184 24 I CA 0.771 62.025 61.300 -0.076 0.000 1.451 24 I CB -0.925 36.996 38.000 -0.131 0.000 1.089 24 I HN -0.233 nan 8.210 nan 0.000 0.441 25 N N 2.966 121.640 118.700 -0.043 0.000 2.525 25 N HA 0.074 4.814 4.740 0.001 0.000 0.271 25 N C 0.917 176.415 175.510 -0.018 0.000 1.194 25 N CA -0.298 52.730 53.050 -0.037 0.000 0.964 25 N CB 0.808 39.275 38.487 -0.033 0.000 1.126 25 N HN 0.087 nan 8.380 nan 0.000 0.452 26 K N 1.119 121.507 120.400 -0.020 0.000 2.360 26 K HA -0.133 4.188 4.320 0.001 0.000 0.201 26 K C 0.797 177.393 176.600 -0.005 0.000 1.046 26 K CA 1.041 57.322 56.287 -0.010 0.000 0.940 26 K CB -0.326 32.169 32.500 -0.007 0.000 0.748 26 K HN 0.644 nan 8.250 nan 0.000 0.465 27 N N -1.268 117.428 118.700 -0.007 0.000 2.203 27 N HA 0.077 4.817 4.740 0.001 0.000 0.207 27 N C 0.858 176.365 175.510 -0.006 0.000 1.130 27 N CA 0.548 53.594 53.050 -0.006 0.000 0.861 27 N CB 0.409 38.891 38.487 -0.008 0.000 1.005 27 N HN 0.091 nan 8.380 nan 0.000 0.507 28 G N -0.256 108.548 108.800 0.006 0.000 2.166 28 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 28 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 28 G C -0.151 174.756 174.900 0.012 0.000 0.986 28 G CA 0.807 45.923 45.100 0.025 0.000 0.683 28 G HN 0.530 nan 8.290 nan 0.000 0.527 29 K N -0.837 119.552 120.400 -0.018 0.000 2.313 29 K HA 0.478 4.799 4.320 0.001 0.000 0.235 29 K C 0.056 176.663 176.600 0.011 0.000 1.035 29 K CA -1.086 55.135 56.287 -0.111 0.000 0.868 29 K CB 1.106 33.546 32.500 -0.099 0.000 1.232 29 K HN 0.212 nan 8.250 nan 0.000 0.459 30 H N 1.467 120.467 119.070 -0.116 0.000 2.815 30 H HA -0.030 4.526 4.556 0.001 0.000 0.350 30 H C 0.997 176.364 175.328 0.065 0.000 1.080 30 H CA 0.223 56.355 56.048 0.140 0.000 1.433 30 H CB 1.088 30.947 29.762 0.161 0.000 1.432 30 H HN 0.467 nan 8.280 nan 0.000 0.592 31 L N 5.995 127.108 121.223 -0.183 0.000 2.137 31 L HA -0.230 4.111 4.340 0.001 0.000 0.213 31 L C 2.480 179.423 176.870 0.121 0.000 1.085 31 L CA 2.030 56.842 54.840 -0.047 0.000 0.760 31 L CB -0.715 41.260 42.059 -0.141 0.000 0.893 31 L HN 0.644 nan 8.230 nan 0.000 0.434 32 V N -3.144 116.986 119.914 0.360 0.000 2.970 32 V HA -0.022 4.099 4.120 0.001 0.000 0.260 32 V C 1.118 177.272 176.094 0.101 0.000 1.100 32 V CA 0.487 62.896 62.300 0.183 0.000 1.122 32 V CB -0.988 30.897 31.823 0.104 0.000 0.721 32 V HN 0.205 nan 8.190 nan 0.000 0.483 33 L N 1.561 122.846 121.223 0.103 0.000 2.264 33 L HA 0.784 5.124 4.340 0.001 0.000 0.289 33 L C 0.783 177.679 176.870 0.043 0.000 1.044 33 L CA 0.283 55.151 54.840 0.047 0.000 0.807 33 L CB 0.948 43.011 42.059 0.007 0.000 1.192 33 L HN 0.295 nan 8.230 nan 0.000 0.425 34 G N 2.735 111.571 108.800 0.060 0.000 3.234 34 G HA2 0.321 4.282 3.960 0.001 0.000 0.159 34 G HA3 0.321 4.282 3.960 0.001 0.000 0.159 34 G C -0.739 174.211 174.900 0.083 0.000 1.175 34 G CA -0.548 44.589 45.100 0.062 0.000 0.900 34 G HN 0.411 nan 8.290 nan 0.000 0.621 35 K N -0.077 120.401 120.400 0.130 0.000 2.187 35 K HA 0.199 4.519 4.320 0.001 0.000 0.247 35 K C -0.061 176.645 176.600 0.177 0.000 1.019 35 K CA -0.050 56.328 56.287 0.152 0.000 0.893 35 K CB 0.600 33.217 32.500 0.195 0.000 1.025 35 K HN 0.441 nan 8.250 nan 0.000 0.500 36 Q N 0.817 120.672 119.800 0.091 0.000 2.256 36 Q HA 0.331 4.672 4.340 0.001 0.000 0.254 36 Q C -1.271 174.678 176.000 -0.086 0.000 0.916 36 Q CA -0.644 55.153 55.803 -0.010 0.000 0.932 36 Q CB 1.472 30.194 28.738 -0.026 0.000 1.207 36 Q HN 0.619 nan 8.270 nan 0.000 0.426 37 A N 3.130 125.724 122.820 -0.376 0.000 2.340 37 A HA 0.490 4.811 4.320 0.001 0.000 0.268 37 A C -0.259 177.158 177.584 -0.278 0.000 1.100 37 A CA -0.420 51.228 52.037 -0.647 0.000 0.803 37 A CB 0.971 19.213 19.000 -1.263 0.000 1.043 37 A HN 0.817 nan 8.150 nan 0.000 0.488 38 S N 1.618 117.221 115.700 -0.162 0.000 2.681 38 S HA 0.393 4.863 4.470 0.001 0.000 0.270 38 S C -1.691 172.858 174.600 -0.085 0.000 1.209 38 S CA -0.742 57.410 58.200 -0.080 0.000 0.988 38 S CB 0.423 63.613 63.200 -0.017 0.000 1.006 38 S HN 0.616 nan 8.310 nan 0.000 0.558 39 P HA 0.057 nan 4.420 nan 0.000 0.229 39 P C 0.177 177.466 177.300 -0.020 0.000 1.160 39 P CA 0.758 63.834 63.100 -0.039 0.000 0.777 39 P CB 0.118 31.801 31.700 -0.027 0.000 0.814 40 D N -1.149 119.246 120.400 -0.008 0.000 2.183 40 D HA -0.035 4.605 4.640 0.001 0.000 0.205 40 D C 0.390 176.709 176.300 0.032 0.000 0.962 40 D CA 0.742 54.749 54.000 0.012 0.000 0.849 40 D CB -0.512 40.297 40.800 0.016 0.000 0.978 40 D HN 0.111 nan 8.370 nan 0.000 0.488 41 D N 0.320 120.746 120.400 0.044 0.000 2.419 41 D HA 0.009 4.649 4.640 0.001 0.000 0.236 41 D C 0.510 176.871 176.300 0.101 0.000 1.165 41 D CA 0.248 54.319 54.000 0.119 0.000 0.882 41 D CB 0.903 41.827 40.800 0.207 0.000 1.201 41 D HN 0.097 nan 8.370 nan 0.000 0.443 42 I N 2.020 122.690 120.570 0.167 0.000 2.312 42 I HA 0.170 4.340 4.170 0.001 0.000 0.291 42 I C 0.270 176.504 176.117 0.196 0.000 1.031 42 I CA -0.285 61.099 61.300 0.140 0.000 1.293 42 I CB 0.419 38.489 38.000 0.116 0.000 1.403 42 I HN 0.026 nan 8.210 nan 0.000 0.484 43 I N 7.667 128.307 120.570 0.117 0.000 2.336 43 I HA 0.281 4.451 4.170 0.001 0.000 0.292 43 I C -0.134 176.054 176.117 0.117 0.000 0.991 43 I CA -0.382 60.987 61.300 0.114 0.000 1.227 43 I CB 1.197 39.202 38.000 0.008 0.000 1.366 43 I HN 0.463 nan 8.210 nan 0.000 0.466 44 L N 6.855 128.167 121.223 0.149 0.000 2.783 44 L HA 0.343 4.684 4.340 0.001 0.000 0.265 44 L C 0.528 177.486 176.870 0.146 0.000 1.398 44 L CA 0.133 55.054 54.840 0.135 0.000 0.802 44 L CB 0.331 42.466 42.059 0.127 0.000 1.126 44 L HN 0.687 nan 8.230 nan 0.000 0.529 45 Q N -0.948 118.928 119.800 0.127 0.000 2.532 45 Q HA 0.163 4.503 4.340 0.001 0.000 0.247 45 Q C 0.962 177.024 176.000 0.103 0.000 0.872 45 Q CA -0.091 55.791 55.803 0.131 0.000 0.963 45 Q CB 0.871 29.676 28.738 0.111 0.000 1.159 45 Q HN 0.414 nan 8.270 nan 0.000 0.598 46 S N 1.189 116.924 115.700 0.058 0.000 2.558 46 S HA 0.002 4.473 4.470 0.001 0.000 0.287 46 S C 0.695 175.252 174.600 -0.072 0.000 1.321 46 S CA -0.089 58.114 58.200 0.004 0.000 1.048 46 S CB 0.298 63.494 63.200 -0.007 0.000 0.844 46 S HN 0.253 nan 8.310 nan 0.000 0.512 47 N N 2.055 120.652 118.700 -0.171 0.000 2.336 47 N HA 0.024 4.764 4.740 0.001 0.000 0.189 47 N C -0.433 174.615 175.510 -0.770 0.000 1.113 47 N CA 0.076 52.797 53.050 -0.547 0.000 0.858 47 N CB -0.070 38.263 38.487 -0.257 0.000 0.970 47 N HN 0.635 nan 8.380 nan 0.000 0.471 48 D N 0.365 120.575 120.400 -0.316 0.000 2.489 48 D HA -0.041 4.600 4.640 0.001 0.000 0.237 48 D C 0.566 176.824 176.300 -0.070 0.000 1.212 48 D CA -0.186 53.723 54.000 -0.151 0.000 1.058 48 D CB -0.126 40.652 40.800 -0.037 0.000 1.098 48 D HN 0.048 nan 8.370 nan 0.000 0.509 49 Y N 1.776 122.136 120.300 0.100 0.000 2.314 49 Y HA 0.041 4.591 4.550 0.001 0.000 0.293 49 Y C 1.793 177.737 175.900 0.074 0.000 1.129 49 Y CA 0.609 58.766 58.100 0.095 0.000 1.201 49 Y CB -0.042 38.487 38.460 0.115 0.000 0.999 49 Y HN 0.391 nan 8.280 nan 0.000 0.541 50 L N -0.316 121.021 121.223 0.190 0.000 2.685 50 L HA 0.349 4.690 4.340 0.001 0.000 0.233 50 L C 0.968 177.896 176.870 0.096 0.000 1.173 50 L CA 0.190 55.103 54.840 0.123 0.000 0.961 50 L CB -0.599 41.505 42.059 0.075 0.000 1.217 50 L HN 0.180 nan 8.230 nan 0.000 0.478 51 A N 0.545 123.420 122.820 0.092 0.000 2.687 51 A HA -0.203 4.117 4.320 0.001 0.000 0.299 51 A C 0.905 178.539 177.584 0.083 0.000 1.497 51 A CA 0.766 52.849 52.037 0.076 0.000 0.751 51 A CB -1.956 17.088 19.000 0.074 0.000 1.048 51 A HN 0.483 nan 8.150 nan 0.000 0.464 52 L N -1.580 119.692 121.223 0.082 0.000 2.640 52 L HA 0.204 4.545 4.340 0.001 0.000 0.230 52 L C 2.451 179.390 176.870 0.115 0.000 1.123 52 L CA 0.621 55.529 54.840 0.112 0.000 0.900 52 L CB -0.219 41.868 42.059 0.046 0.000 1.146 52 L HN 0.666 nan 8.230 nan 0.000 0.484 53 A N 0.568 123.437 122.820 0.082 0.000 2.019 53 A HA -0.205 4.115 4.320 0.001 0.000 0.219 53 A C 1.963 179.596 177.584 0.080 0.000 1.164 53 A CA 1.873 53.954 52.037 0.075 0.000 0.644 53 A CB -0.359 18.669 19.000 0.046 0.000 0.805 53 A HN 0.408 nan 8.150 nan 0.000 0.449 54 N N -1.133 117.612 118.700 0.075 0.000 2.254 54 N HA -0.029 4.712 4.740 0.001 0.000 0.190 54 N C 0.307 175.863 175.510 0.077 0.000 1.107 54 N CA -0.206 52.879 53.050 0.057 0.000 0.869 54 N CB -0.367 38.133 38.487 0.021 0.000 0.983 54 N HN 0.475 nan 8.380 nan 0.000 0.487 55 H N 1.773 120.855 119.070 0.020 0.000 3.237 55 H HA -0.057 4.500 4.556 0.001 0.000 0.263 55 H C -1.481 173.857 175.328 0.016 0.000 0.854 55 H CA -0.520 55.537 56.048 0.015 0.000 1.416 55 H CB 0.891 30.659 29.762 0.011 0.000 1.432 55 H HN 0.171 nan 8.280 nan 0.000 0.529 56 P HA -0.247 nan 4.420 nan 0.000 0.217 56 P C 1.933 179.323 177.300 0.150 0.000 1.162 56 P CA 1.427 64.552 63.100 0.043 0.000 0.901 56 P CB 0.168 31.834 31.700 -0.057 0.000 0.793 57 L N -1.671 119.736 121.223 0.306 0.000 2.017 57 L HA -0.177 4.163 4.340 0.001 0.000 0.208 57 L C 2.550 179.497 176.870 0.128 0.000 1.073 57 L CA 1.499 56.460 54.840 0.203 0.000 0.745 57 L CB -0.882 41.296 42.059 0.198 0.000 0.894 57 L HN -0.042 nan 8.230 nan 0.000 0.432 58 I N -0.189 120.469 120.570 0.147 0.000 2.179 58 I HA -0.291 3.880 4.170 0.001 0.000 0.242 58 I C 2.623 178.793 176.117 0.088 0.000 1.088 58 I CA 1.402 62.738 61.300 0.060 0.000 1.357 58 I CB -0.379 37.645 38.000 0.038 0.000 1.051 58 I HN 0.265 nan 8.210 nan 0.000 0.409 59 K N 1.092 121.558 120.400 0.110 0.000 2.032 59 K HA -0.185 4.135 4.320 0.001 0.000 0.209 59 K C 2.297 178.938 176.600 0.068 0.000 1.048 59 K CA 1.671 58.011 56.287 0.089 0.000 0.927 59 K CB -0.350 32.195 32.500 0.076 0.000 0.712 59 K HN 0.313 nan 8.250 nan 0.000 0.441 60 A N 1.836 124.693 122.820 0.062 0.000 1.883 60 A HA -0.232 4.088 4.320 0.001 0.000 0.217 60 A C 2.164 179.770 177.584 0.037 0.000 1.186 60 A CA 1.903 53.965 52.037 0.043 0.000 0.624 60 A CB -0.510 18.516 19.000 0.043 0.000 0.822 60 A HN 0.177 nan 8.150 nan 0.000 0.444 61 R N -0.024 120.501 120.500 0.042 0.000 2.091 61 R HA -0.056 4.285 4.340 0.001 0.000 0.238 61 R C 1.926 178.254 176.300 0.048 0.000 1.136 61 R CA 1.730 57.851 56.100 0.034 0.000 0.959 61 R CB -0.807 29.506 30.300 0.022 0.000 0.856 61 R HN 0.542 nan 8.270 nan 0.000 0.437 62 L N -0.539 120.726 121.223 0.069 0.000 2.005 62 L HA -0.087 4.254 4.340 0.001 0.000 0.207 62 L C 2.456 179.351 176.870 0.041 0.000 1.072 62 L CA 1.428 56.334 54.840 0.109 0.000 0.744 62 L CB -0.752 41.405 42.059 0.164 0.000 0.895 62 L HN 0.383 nan 8.230 nan 0.000 0.433 63 A N 0.131 122.962 122.820 0.019 0.000 1.892 63 A HA -0.303 4.017 4.320 0.001 0.000 0.218 63 A C 2.375 179.932 177.584 -0.044 0.000 1.188 63 A CA 2.274 54.295 52.037 -0.026 0.000 0.631 63 A CB -0.610 18.386 19.000 -0.008 0.000 0.822 63 A HN 0.369 nan 8.150 nan 0.000 0.447 64 K N -0.552 119.839 120.400 -0.015 0.000 2.103 64 K HA -0.118 4.202 4.320 0.001 0.000 0.207 64 K C 2.086 178.672 176.600 -0.022 0.000 1.048 64 K CA 1.683 57.962 56.287 -0.015 0.000 0.930 64 K CB -0.194 32.307 32.500 0.002 0.000 0.716 64 K HN 0.411 nan 8.250 nan 0.000 0.444 65 S N 0.831 116.525 115.700 -0.010 0.000 2.414 65 S HA -0.058 4.413 4.470 0.001 0.000 0.227 65 S C 1.686 176.239 174.600 -0.078 0.000 1.022 65 S CA 0.955 59.165 58.200 0.016 0.000 0.958 65 S CB -0.093 63.174 63.200 0.112 0.000 0.797 65 S HN 0.437 nan 8.310 nan 0.000 0.493 66 L N -0.233 120.826 121.223 -0.275 0.000 2.209 66 L HA 0.299 4.639 4.340 0.001 0.000 0.207 66 L C 0.134 176.841 176.870 -0.272 0.000 1.094 66 L CA 0.710 55.200 54.840 -0.583 0.000 0.790 66 L CB -0.758 40.742 42.059 -0.932 0.000 0.932 66 L HN 0.005 nan 8.230 nan 0.000 0.447 67 L N 2.949 124.075 121.223 -0.161 0.000 2.462 67 L HA 0.288 4.629 4.340 0.001 0.000 0.272 67 L C 0.524 177.357 176.870 -0.062 0.000 1.166 67 L CA 0.481 55.266 54.840 -0.092 0.000 0.880 67 L CB -0.930 41.092 42.059 -0.062 0.000 1.142 67 L HN 0.783 nan 8.230 nan 0.000 0.473 76 S N -0.079 115.708 115.700 0.145 0.000 2.584 76 S HA 0.588 5.059 4.470 0.001 0.000 0.270 76 S C 0.910 175.520 174.600 0.016 0.000 1.346 76 S CA 0.250 58.489 58.200 0.065 0.000 1.018 76 S CB 1.188 64.400 63.200 0.020 0.000 0.899 76 S HN 0.866 nan 8.310 nan 0.000 0.542 77 A N 3.019 125.778 122.820 -0.102 0.000 2.123 77 A HA 0.129 4.450 4.320 0.001 0.000 0.214 77 A C 2.204 179.642 177.584 -0.243 0.000 1.152 77 A CA 1.085 53.038 52.037 -0.139 0.000 0.728 77 A CB -0.774 18.133 19.000 -0.155 0.000 0.814 77 A HN 0.794 nan 8.150 nan 0.000 0.464 78 S N 0.052 115.514 115.700 -0.397 0.000 2.368 78 S HA -0.106 4.365 4.470 0.001 0.000 0.225 78 S C 1.163 175.544 174.600 -0.365 0.000 1.030 78 S CA 1.214 59.067 58.200 -0.579 0.000 0.999 78 S CB -0.542 62.230 63.200 -0.713 0.000 0.844 78 S HN 0.580 nan 8.310 nan 0.000 0.459 79 F N 1.271 121.190 119.950 -0.051 0.000 2.771 79 F HA 0.217 4.744 4.527 0.001 0.000 0.299 79 F C 0.873 176.659 175.800 -0.022 0.000 1.177 79 F CA 0.340 58.339 58.000 -0.002 0.000 1.450 79 F CB -0.602 38.399 39.000 0.000 0.000 1.114 79 F HN 0.094 nan 8.300 nan 0.000 0.587 80 L N -0.179 121.071 121.223 0.046 0.000 3.209 80 L HA 0.289 4.630 4.340 0.001 0.000 0.279 80 L C 0.812 177.627 176.870 -0.091 0.000 1.301 80 L CA -0.070 54.763 54.840 -0.011 0.000 1.004 80 L CB 0.073 42.127 42.059 -0.009 0.000 1.402 80 L HN -0.095 nan 8.230 nan 0.000 0.577 81 Q N 0.064 119.810 119.800 -0.089 0.000 2.188 81 Q HA 0.277 4.617 4.340 0.001 0.000 0.212 81 Q C 0.037 175.978 176.000 -0.098 0.000 0.846 81 Q CA -0.029 55.716 55.803 -0.098 0.000 0.989 81 Q CB 0.422 29.100 28.738 -0.101 0.000 1.114 81 Q HN 0.468 nan 8.270 nan 0.000 0.488 82 N N 1.267 119.828 118.700 -0.232 0.000 2.354 82 N HA -0.025 4.715 4.740 0.001 0.000 0.246 82 N C 0.570 175.829 175.510 -0.418 0.000 1.285 82 N CA 0.065 52.835 53.050 -0.467 0.000 0.925 82 N CB 0.786 38.563 38.487 -1.182 0.000 1.174 82 N HN -0.006 nan 8.380 nan 0.000 0.478 83 D N 0.269 120.459 120.400 -0.349 0.000 2.117 83 D HA -0.174 4.467 4.640 0.001 0.000 0.197 83 D C 1.699 177.941 176.300 -0.096 0.000 0.987 83 D CA 1.651 55.572 54.000 -0.131 0.000 0.829 83 D CB -0.341 40.465 40.800 0.011 0.000 0.961 83 D HN 0.685 nan 8.370 nan 0.000 0.460 84 Y N -0.099 120.214 120.300 0.022 0.000 2.571 84 Y HA 0.141 4.691 4.550 0.001 0.000 0.294 84 Y C 1.209 177.119 175.900 0.016 0.000 1.141 84 Y CA 0.391 58.501 58.100 0.018 0.000 1.308 84 Y CB -0.274 38.198 38.460 0.019 0.000 1.002 84 Y HN -0.203 nan 8.280 nan 0.000 0.551 85 D N 0.441 120.746 120.400 -0.158 0.000 2.349 85 D HA 0.081 4.722 4.640 0.001 0.000 0.214 85 D C -0.139 176.125 176.300 -0.061 0.000 1.063 85 D CA 0.311 54.271 54.000 -0.067 0.000 0.847 85 D CB 0.210 40.937 40.800 -0.122 0.000 0.933 85 D HN 0.373 nan 8.370 nan 0.000 0.513 86 K N 1.798 122.155 120.400 -0.072 0.000 2.213 86 K HA 0.384 4.704 4.320 0.001 0.000 0.270 86 K C -2.467 174.108 176.600 -0.042 0.000 1.002 86 K CA -1.592 54.655 56.287 -0.067 0.000 0.868 86 K CB 1.640 34.093 32.500 -0.079 0.000 1.093 86 K HN -0.151 nan 8.250 nan 0.000 0.454 87 P HA 0.091 nan 4.420 nan 0.000 0.271 87 P C 0.731 178.010 177.300 -0.035 0.000 1.218 87 P CA -0.440 62.635 63.100 -0.042 0.000 0.780 87 P CB 0.586 32.247 31.700 -0.065 0.000 0.901 88 M N 1.560 121.148 119.600 -0.020 0.000 2.195 88 M HA -0.150 4.330 4.480 0.001 0.000 0.260 88 M C 1.721 178.010 176.300 -0.018 0.000 1.066 88 M CA 1.554 56.848 55.300 -0.010 0.000 1.089 88 M CB -0.860 31.739 32.600 -0.001 0.000 1.377 88 M HN 0.414 nan 8.290 nan 0.000 0.411 89 I N 0.950 121.496 120.570 -0.040 0.000 2.335 89 I HA -0.267 3.904 4.170 0.001 0.000 0.251 89 I C 1.921 178.005 176.117 -0.055 0.000 1.129 89 I CA 1.773 63.041 61.300 -0.052 0.000 1.402 89 I CB -0.347 37.599 38.000 -0.090 0.000 1.069 89 I HN 0.341 nan 8.210 nan 0.000 0.424 90 E N 0.069 120.224 120.200 -0.075 0.000 2.047 90 E HA -0.229 4.122 4.350 0.001 0.000 0.191 90 E C 2.203 178.791 176.600 -0.020 0.000 0.987 90 E CA 1.172 57.515 56.400 -0.095 0.000 0.799 90 E CB -0.183 29.446 29.700 -0.118 0.000 0.752 90 E HN 0.466 nan 8.360 nan 0.000 0.449 91 K N 0.567 120.971 120.400 0.007 0.000 2.103 91 K HA -0.121 4.200 4.320 0.001 0.000 0.207 91 K C 2.198 178.854 176.600 0.093 0.000 1.048 91 K CA 0.933 57.250 56.287 0.049 0.000 0.930 91 K CB -0.019 32.504 32.500 0.039 0.000 0.716 91 K HN 0.053 nan 8.250 nan 0.000 0.444 92 R N 0.574 121.123 120.500 0.082 0.000 2.075 92 R HA -0.050 4.290 4.340 0.001 0.000 0.232 92 R C 2.437 178.872 176.300 0.226 0.000 1.126 92 R CA 0.891 57.061 56.100 0.117 0.000 0.963 92 R CB -0.436 29.899 30.300 0.059 0.000 0.858 92 R HN 0.194 nan 8.270 nan 0.000 0.435 93 L N 0.421 121.782 121.223 0.230 0.000 2.017 93 L HA -0.164 4.177 4.340 0.001 0.000 0.208 93 L C 2.754 180.028 176.870 0.673 0.000 1.073 93 L CA 1.310 56.429 54.840 0.465 0.000 0.745 93 L CB -0.648 41.592 42.059 0.301 0.000 0.894 93 L HN 0.213 nan 8.230 nan 0.000 0.432 94 A N 0.140 123.237 122.820 0.462 0.000 1.865 94 A HA -0.291 4.029 4.320 0.001 0.000 0.217 94 A C 2.380 180.178 177.584 0.357 0.000 1.191 94 A CA 2.196 54.525 52.037 0.486 0.000 0.623 94 A CB -0.555 18.619 19.000 0.290 0.000 0.826 94 A HN 0.347 nan 8.150 nan 0.000 0.444 95 K N -1.531 119.033 120.400 0.273 0.000 2.032 95 K HA -0.213 4.107 4.320 0.001 0.000 0.209 95 K C 1.845 178.598 176.600 0.255 0.000 1.048 95 K CA 1.870 58.286 56.287 0.214 0.000 0.927 95 K CB -0.412 32.194 32.500 0.176 0.000 0.712 95 K HN 0.364 nan 8.250 nan 0.000 0.441 96 F N 1.571 121.613 119.950 0.153 0.000 2.120 96 F HA -0.226 4.301 4.527 0.001 0.000 0.300 96 F C 2.102 177.964 175.800 0.102 0.000 1.095 96 F CA 2.006 60.088 58.000 0.136 0.000 1.249 96 F CB -0.741 38.370 39.000 0.186 0.000 0.995 96 F HN 0.011 nan 8.300 nan 0.000 0.480 97 T N -1.000 113.529 114.554 -0.042 0.000 3.037 97 T HA 0.272 4.623 4.350 0.001 0.000 0.252 97 T C 1.433 176.107 174.700 -0.042 0.000 1.073 97 T CA 0.925 62.866 62.100 -0.265 0.000 1.091 97 T CB -0.316 68.289 68.868 -0.439 0.000 0.935 97 T HN 0.601 nan 8.240 nan 0.000 0.488 98 G N 0.690 109.524 108.800 0.058 0.000 2.195 98 G HA2 -0.203 3.757 3.960 0.001 0.000 0.246 98 G HA3 -0.203 3.757 3.960 0.001 0.000 0.246 98 G C 0.101 174.999 174.900 -0.003 0.000 0.984 98 G CA -0.290 44.813 45.100 0.005 0.000 0.633 98 G HN 0.461 nan 8.290 nan 0.000 0.525 99 F N 1.432 121.387 119.950 0.009 0.000 2.406 99 F HA 0.431 4.958 4.527 0.001 0.000 0.327 99 F C 1.652 177.526 175.800 0.123 0.000 1.153 99 F CA 0.139 58.185 58.000 0.077 0.000 1.218 99 F CB 0.588 39.693 39.000 0.174 0.000 1.215 99 F HN -0.085 nan 8.300 nan 0.000 0.570 100 D N 0.171 120.726 120.400 0.260 0.000 2.123 100 D HA -0.053 4.588 4.640 0.001 0.000 0.200 100 D C 0.192 176.601 176.300 0.182 0.000 0.976 100 D CA 1.452 55.549 54.000 0.162 0.000 0.831 100 D CB 0.173 41.030 40.800 0.095 0.000 0.974 100 D HN 0.422 nan 8.370 nan 0.000 0.469 101 E N -0.725 119.609 120.200 0.223 0.000 2.340 101 E HA 0.374 4.724 4.350 0.001 0.000 0.273 101 E C -1.034 175.616 176.600 0.083 0.000 0.891 101 E CA -0.617 55.862 56.400 0.132 0.000 0.757 101 E CB 2.697 32.451 29.700 0.091 0.000 1.231 101 E HN -0.007 nan 8.360 nan 0.000 0.439 102 C N 2.536 121.787 119.300 -0.082 0.000 2.547 102 C HA 0.720 5.181 4.460 0.001 0.000 0.313 102 C C -1.517 173.273 174.990 -0.333 0.000 1.191 102 C CA -0.600 58.185 59.018 -0.389 0.000 1.474 102 C CB 0.355 27.710 27.740 -0.641 0.000 2.081 102 C HN 0.666 nan 8.230 nan 0.000 0.476 103 L N 6.671 127.662 121.223 -0.387 0.000 2.349 103 L HA 0.618 4.959 4.340 0.001 0.000 0.278 103 L C -0.728 175.947 176.870 -0.324 0.000 0.996 103 L CA -0.363 54.308 54.840 -0.282 0.000 0.825 103 L CB 1.449 43.391 42.059 -0.196 0.000 1.243 103 L HN 0.735 nan 8.230 nan 0.000 0.412 104 L N 3.550 124.612 121.223 -0.269 0.000 2.456 104 L HA 0.345 4.686 4.340 0.001 0.000 0.272 104 L C 0.490 177.254 176.870 -0.177 0.000 1.189 104 L CA 0.324 55.023 54.840 -0.235 0.000 0.846 104 L CB 1.273 43.219 42.059 -0.188 0.000 1.111 104 L HN 0.806 nan 8.230 nan 0.000 0.475 105 S N 0.799 116.413 115.700 -0.144 0.000 2.671 105 S HA 0.291 4.762 4.470 0.001 0.000 0.299 105 S C 0.283 174.858 174.600 -0.041 0.000 1.116 105 S CA -0.629 57.520 58.200 -0.085 0.000 0.912 105 S CB 1.904 65.064 63.200 -0.066 0.000 1.130 105 S HN 0.628 nan 8.310 nan 0.000 0.501 106 Q N 0.832 120.627 119.800 -0.007 0.000 2.364 106 Q HA 0.161 4.502 4.340 0.001 0.000 0.207 106 Q C 0.328 176.349 176.000 0.035 0.000 0.970 106 Q CA 0.732 56.544 55.803 0.014 0.000 0.888 106 Q CB 0.033 28.784 28.738 0.023 0.000 0.951 106 Q HN 0.671 nan 8.270 nan 0.000 0.469 107 S N -3.868 111.864 115.700 0.053 0.000 2.595 107 S HA 0.506 4.976 4.470 0.001 0.000 0.270 107 S C 0.767 175.418 174.600 0.086 0.000 1.145 107 S CA -0.648 57.599 58.200 0.079 0.000 0.825 107 S CB 0.572 63.845 63.200 0.122 0.000 1.107 107 S HN 0.075 nan 8.310 nan 0.000 0.461 108 G N 0.772 109.620 108.800 0.079 0.000 2.446 108 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 108 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 108 G C 1.199 176.153 174.900 0.091 0.000 1.168 108 G CA 1.108 46.235 45.100 0.044 0.000 0.771 108 G HN 0.757 nan 8.290 nan 0.000 0.551 109 W N 1.986 123.291 121.300 0.007 0.000 2.315 109 W HA -0.178 4.483 4.660 0.001 0.000 0.323 109 W C 2.050 178.608 176.519 0.065 0.000 1.233 109 W CA 1.814 59.205 57.345 0.076 0.000 1.267 109 W CB -0.664 28.870 29.460 0.123 0.000 1.160 109 W HN 0.199 nan 8.180 nan 0.000 0.474 110 N N 0.762 119.691 118.700 0.382 0.000 2.149 110 N HA -0.153 4.588 4.740 0.001 0.000 0.188 110 N C 1.918 177.457 175.510 0.048 0.000 1.019 110 N CA 2.381 55.570 53.050 0.232 0.000 0.857 110 N CB -1.089 37.519 38.487 0.202 0.000 0.997 110 N HN 0.232 nan 8.380 nan 0.000 0.426 111 A N 1.273 124.100 122.820 0.011 0.000 1.858 111 A HA -0.164 4.156 4.320 0.001 0.000 0.216 111 A C 2.070 179.601 177.584 -0.090 0.000 1.190 111 A CA 1.501 53.507 52.037 -0.051 0.000 0.617 111 A CB -0.569 18.398 19.000 -0.055 0.000 0.827 111 A HN 0.238 nan 8.150 nan 0.000 0.443 112 N N 0.272 118.902 118.700 -0.116 0.000 2.025 112 N HA -0.140 4.601 4.740 0.001 0.000 0.194 112 N C 1.795 177.178 175.510 -0.211 0.000 1.044 112 N CA 1.775 54.722 53.050 -0.172 0.000 0.851 112 N CB -0.978 37.388 38.487 -0.202 0.000 1.036 112 N HN 0.219 nan 8.380 nan 0.000 0.422 113 V N 1.018 120.773 119.914 -0.265 0.000 2.278 113 V HA -0.250 3.870 4.120 0.001 0.000 0.251 113 V C 2.399 178.444 176.094 -0.081 0.000 1.062 113 V CA 2.217 64.408 62.300 -0.181 0.000 1.038 113 V CB -1.361 30.416 31.823 -0.078 0.000 0.646 113 V HN 0.427 nan 8.190 nan 0.000 0.447 114 G N -0.633 108.130 108.800 -0.062 0.000 2.404 114 G HA2 -0.207 3.753 3.960 0.001 0.000 0.215 114 G HA3 -0.207 3.753 3.960 0.001 0.000 0.215 114 G C 1.541 176.375 174.900 -0.110 0.000 1.174 114 G CA 0.972 46.038 45.100 -0.056 0.000 0.780 114 G HN 0.428 nan 8.290 nan 0.000 0.537 115 L N 0.614 121.747 121.223 -0.151 0.000 1.989 115 L HA 0.043 4.383 4.340 0.001 0.000 0.211 115 L C 2.725 179.449 176.870 -0.243 0.000 1.071 115 L CA 1.494 56.199 54.840 -0.226 0.000 0.749 115 L CB -0.586 41.310 42.059 -0.271 0.000 0.890 115 L HN 0.202 nan 8.230 nan 0.000 0.431 116 L N -0.808 120.287 121.223 -0.214 0.000 2.083 116 L HA -0.245 4.095 4.340 0.001 0.000 0.209 116 L C 2.676 179.451 176.870 -0.158 0.000 1.083 116 L CA 1.762 56.482 54.840 -0.201 0.000 0.752 116 L CB -0.540 41.398 42.059 -0.202 0.000 0.899 116 L HN 0.532 nan 8.230 nan 0.000 0.433 117 Q N -0.646 119.075 119.800 -0.131 0.000 2.167 117 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 117 Q C 1.903 177.838 176.000 -0.109 0.000 0.970 117 Q CA 1.890 57.624 55.803 -0.115 0.000 0.855 117 Q CB 0.085 28.752 28.738 -0.119 0.000 0.911 117 Q HN 0.388 nan 8.270 nan 0.000 0.438 118 T N 1.801 116.289 114.554 -0.110 0.000 2.732 118 T HA -0.084 4.266 4.350 0.001 0.000 0.261 118 T C 1.797 176.447 174.700 -0.083 0.000 1.040 118 T CA 1.527 63.577 62.100 -0.084 0.000 1.145 118 T CB -0.219 68.597 68.868 -0.087 0.000 0.866 118 T HN 0.588 nan 8.240 nan 0.000 0.427 119 I N -0.834 119.657 120.570 -0.131 0.000 3.059 119 I HA 0.206 4.377 4.170 0.001 0.000 0.270 119 I C 0.638 176.707 176.117 -0.080 0.000 1.238 119 I CA -0.101 61.135 61.300 -0.107 0.000 1.478 119 I CB -0.533 37.349 38.000 -0.197 0.000 1.097 119 I HN 0.118 nan 8.210 nan 0.000 0.455 120 C N 1.750 120.991 119.300 -0.097 0.000 2.443 120 C HA 0.529 4.990 4.460 0.001 0.000 0.369 120 C C 0.263 175.215 174.990 -0.063 0.000 1.241 120 C CA -0.180 58.787 59.018 -0.085 0.000 2.413 120 C CB 1.076 28.752 27.740 -0.108 0.000 2.451 120 C HN 0.504 nan 8.230 nan 0.000 0.595 121 Q N 0.633 120.400 119.800 -0.056 0.000 2.484 121 Q HA 0.286 4.627 4.340 0.001 0.000 0.285 121 Q C -2.223 173.748 176.000 -0.049 0.000 1.097 121 Q CA -1.471 54.306 55.803 -0.042 0.000 0.802 121 Q CB 1.377 30.100 28.738 -0.026 0.000 1.444 121 Q HN 0.316 nan 8.270 nan 0.000 0.429 122 P HA -0.089 nan 4.420 nan 0.000 0.240 122 P C -0.242 177.031 177.300 -0.045 0.000 1.186 122 P CA 1.211 64.288 63.100 -0.038 0.000 0.755 122 P CB 0.225 31.911 31.700 -0.023 0.000 0.870 123 N N -3.823 114.847 118.700 -0.050 0.000 2.036 123 N HA 0.022 4.762 4.740 0.001 0.000 0.228 123 N C -0.099 175.361 175.510 -0.082 0.000 1.368 123 N CA 0.193 53.206 53.050 -0.063 0.000 0.846 123 N CB 0.092 38.558 38.487 -0.035 0.000 1.145 123 N HN -0.030 nan 8.380 nan 0.000 0.502 124 T N 2.680 117.189 114.554 -0.076 0.000 2.872 124 T HA -0.066 4.285 4.350 0.001 0.000 0.292 124 T C 0.482 175.097 174.700 -0.141 0.000 1.036 124 T CA 0.548 62.601 62.100 -0.079 0.000 1.136 124 T CB 0.194 69.018 68.868 -0.073 0.000 1.052 124 T HN 0.052 nan 8.240 nan 0.000 0.512 125 N N 2.804 121.429 118.700 -0.124 0.000 2.431 125 N HA 0.193 4.933 4.740 0.001 0.000 0.265 125 N C -0.665 174.611 175.510 -0.390 0.000 1.184 125 N CA -0.030 52.865 53.050 -0.258 0.000 0.943 125 N CB 0.729 39.124 38.487 -0.152 0.000 1.080 125 N HN 0.281 nan 8.380 nan 0.000 0.477 126 V N 4.383 123.999 119.914 -0.497 0.000 2.378 126 V HA 0.252 4.372 4.120 0.001 0.000 0.288 126 V C -0.791 175.050 176.094 -0.421 0.000 1.016 126 V CA -0.758 61.307 62.300 -0.392 0.000 0.840 126 V CB 0.366 32.013 31.823 -0.293 0.000 0.994 126 V HN 0.412 nan 8.190 nan 0.000 0.431 127 Y N 5.407 125.716 120.300 0.015 0.000 2.518 127 Y HA 0.592 5.142 4.550 0.001 0.000 0.344 127 Y C 0.110 176.107 175.900 0.161 0.000 0.982 127 Y CA -0.461 57.703 58.100 0.107 0.000 1.234 127 Y CB 1.118 39.606 38.460 0.046 0.000 1.114 127 Y HN 0.552 nan 8.280 nan 0.000 0.515 128 I N 3.272 123.910 120.570 0.113 0.000 2.433 128 I HA 0.276 4.446 4.170 0.001 0.000 0.292 128 I C -0.370 175.446 176.117 -0.502 0.000 1.001 128 I CA -0.825 60.363 61.300 -0.187 0.000 1.119 128 I CB 1.092 38.681 38.000 -0.684 0.000 1.289 128 I HN 0.513 nan 8.210 nan 0.000 0.438 129 D N 5.489 125.528 120.400 -0.602 0.000 2.455 129 D HA -0.074 4.567 4.640 0.001 0.000 0.241 129 D C 1.039 177.206 176.300 -0.221 0.000 1.138 129 D CA 0.223 53.623 54.000 -0.999 0.000 0.877 129 D CB 0.774 41.441 40.800 -0.221 0.000 1.187 129 D HN 0.400 nan 8.370 nan 0.000 0.451 130 F N 2.621 122.330 119.950 -0.402 0.000 2.147 130 F HA -0.223 4.304 4.527 0.001 0.000 0.301 130 F C 1.775 177.486 175.800 -0.150 0.000 1.084 130 F CA 0.962 58.818 58.000 -0.240 0.000 1.268 130 F CB -0.623 37.961 39.000 -0.693 0.000 1.009 130 F HN 0.378 nan 8.300 nan 0.000 0.486 131 F N -0.574 119.547 119.950 0.284 0.000 2.664 131 F HA 0.446 4.973 4.527 0.001 0.000 0.303 131 F C 1.289 177.394 175.800 0.508 0.000 1.092 131 F CA -0.646 57.471 58.000 0.194 0.000 1.305 131 F CB -1.292 37.545 39.000 -0.271 0.000 1.054 131 F HN -0.200 nan 8.300 nan 0.000 0.565 132 A N 0.290 123.556 122.820 0.743 0.000 2.561 132 A HA -0.107 4.213 4.320 0.001 0.000 0.234 132 A C 0.657 178.601 177.584 0.599 0.000 1.055 132 A CA -0.056 52.348 52.037 0.611 0.000 0.756 132 A CB -0.444 18.727 19.000 0.285 0.000 0.986 132 A HN 0.438 nan 8.150 nan 0.000 0.505 133 H N 2.253 121.541 119.070 0.362 0.000 3.115 133 H HA -0.073 4.483 4.556 0.001 0.000 0.324 133 H C 1.266 176.817 175.328 0.373 0.000 1.007 133 H CA 1.130 57.375 56.048 0.328 0.000 1.385 133 H CB 0.380 30.277 29.762 0.224 0.000 1.351 133 H HN 0.799 nan 8.280 nan 0.000 0.592 134 M N 4.149 123.613 119.600 -0.226 0.000 2.260 134 M HA -0.224 4.256 4.480 0.001 0.000 0.261 134 M C 2.267 178.550 176.300 -0.028 0.000 1.066 134 M CA 2.104 57.390 55.300 -0.023 0.000 1.082 134 M CB -0.361 32.200 32.600 -0.065 0.000 1.388 134 M HN 0.634 nan 8.290 nan 0.000 0.419 135 S N -0.534 115.102 115.700 -0.106 0.000 2.402 135 S HA -0.106 4.364 4.470 0.001 0.000 0.229 135 S C 1.873 176.235 174.600 -0.396 0.000 1.021 135 S CA 1.298 59.124 58.200 -0.622 0.000 0.974 135 S CB -1.046 61.897 63.200 -0.428 0.000 0.800 135 S HN 0.635 nan 8.310 nan 0.000 0.484 136 L N -0.759 120.406 121.223 -0.097 0.000 2.056 136 L HA -0.013 4.327 4.340 0.001 0.000 0.207 136 L C 2.662 179.395 176.870 -0.229 0.000 1.078 136 L CA 1.382 56.121 54.840 -0.169 0.000 0.749 136 L CB -0.664 41.325 42.059 -0.116 0.000 0.901 136 L HN 0.328 nan 8.230 nan 0.000 0.433 137 W N 0.735 121.925 121.300 -0.183 0.000 2.304 137 W HA -0.209 4.451 4.660 0.001 0.000 0.328 137 W C 2.746 179.088 176.519 -0.296 0.000 1.242 137 W CA 1.112 58.347 57.345 -0.183 0.000 1.243 137 W CB -0.494 28.893 29.460 -0.122 0.000 1.170 137 W HN 0.035 nan 8.180 nan 0.000 0.460 138 E N -0.101 120.018 120.200 -0.134 0.000 2.130 138 E HA -0.189 4.161 4.350 0.001 0.000 0.196 138 E C 2.278 178.336 176.600 -0.903 0.000 0.998 138 E CA 1.537 57.612 56.400 -0.541 0.000 0.806 138 E CB -1.175 28.217 29.700 -0.513 0.000 0.738 138 E HN 0.414 nan 8.360 nan 0.000 0.459 139 G N 1.733 110.154 108.800 -0.632 0.000 2.586 139 G HA2 -0.321 3.639 3.960 0.001 0.000 0.218 139 G HA3 -0.321 3.639 3.960 0.001 0.000 0.218 139 G C 1.781 176.480 174.900 -0.335 0.000 1.216 139 G CA 1.995 46.819 45.100 -0.460 0.000 0.786 139 G HN 0.433 nan 8.290 nan 0.000 0.583 140 A N 0.139 122.792 122.820 -0.279 0.000 1.940 140 A HA -0.052 4.269 4.320 0.001 0.000 0.219 140 A C 2.371 179.857 177.584 -0.162 0.000 1.176 140 A CA 1.953 53.861 52.037 -0.214 0.000 0.631 140 A CB -0.469 18.387 19.000 -0.240 0.000 0.814 140 A HN 0.391 nan 8.150 nan 0.000 0.446 141 R N -1.689 118.706 120.500 -0.175 0.000 2.081 141 R HA -0.165 4.176 4.340 0.001 0.000 0.235 141 R C 1.841 178.169 176.300 0.046 0.000 1.131 141 R CA 1.780 57.835 56.100 -0.075 0.000 0.960 141 R CB -0.354 29.908 30.300 -0.063 0.000 0.856 141 R HN 0.599 nan 8.270 nan 0.000 0.436 142 Y N -0.343 119.938 120.300 -0.031 0.000 2.293 142 Y HA -0.007 4.543 4.550 0.001 0.000 0.291 142 Y C 2.165 178.020 175.900 -0.075 0.000 1.137 142 Y CA 0.570 58.648 58.100 -0.037 0.000 1.202 142 Y CB -0.735 37.705 38.460 -0.034 0.000 0.990 142 Y HN 0.147 nan 8.280 nan 0.000 0.537 143 A N -0.326 122.521 122.820 0.045 0.000 2.238 143 A HA 0.001 4.322 4.320 0.001 0.000 0.208 143 A C 0.801 178.363 177.584 -0.036 0.000 1.177 143 A CA 0.551 52.569 52.037 -0.030 0.000 0.804 143 A CB -1.169 17.785 19.000 -0.076 0.000 0.823 143 A HN 0.611 nan 8.150 nan 0.000 0.482 144 N N -1.726 116.963 118.700 -0.018 0.000 2.721 144 N HA -0.182 4.558 4.740 0.001 0.000 0.249 144 N C 0.245 175.714 175.510 -0.068 0.000 1.072 144 N CA 0.142 53.174 53.050 -0.030 0.000 0.710 144 N CB -1.153 37.324 38.487 -0.016 0.000 0.993 144 N HN 0.733 nan 8.380 nan 0.000 0.547 145 A N 0.144 122.903 122.820 -0.100 0.000 2.310 145 A HA 0.363 4.683 4.320 0.001 0.000 0.260 145 A C 0.640 178.111 177.584 -0.189 0.000 1.112 145 A CA 0.099 52.050 52.037 -0.143 0.000 0.804 145 A CB 0.408 19.306 19.000 -0.171 0.000 1.081 145 A HN 0.282 nan 8.150 nan 0.000 0.499 146 Q N 0.319 119.961 119.800 -0.264 0.000 2.421 146 Q HA 0.534 4.874 4.340 0.001 0.000 0.242 146 Q C -0.276 175.342 176.000 -0.638 0.000 1.024 146 Q CA 0.238 55.797 55.803 -0.406 0.000 0.891 146 Q CB 0.577 29.070 28.738 -0.407 0.000 1.222 146 Q HN 0.867 nan 8.270 nan 0.000 0.483 147 A N 5.062 127.595 122.820 -0.478 0.000 2.451 147 A HA 0.299 4.620 4.320 0.001 0.000 0.266 147 A C -0.869 176.396 177.584 -0.532 0.000 1.119 147 A CA -0.197 51.585 52.037 -0.425 0.000 0.786 147 A CB 0.129 19.025 19.000 -0.172 0.000 1.061 147 A HN 0.769 nan 8.150 nan 0.000 0.503 148 H N 3.566 122.502 119.070 -0.224 0.000 2.725 148 H HA 0.311 4.867 4.556 0.001 0.000 0.283 148 H C -2.746 172.611 175.328 0.048 0.000 1.110 148 H CA -2.213 53.781 56.048 -0.091 0.000 1.289 148 H CB 0.819 30.495 29.762 -0.144 0.000 1.400 148 H HN 0.412 nan 8.280 nan 0.000 0.493 149 P HA 0.062 nan 4.420 nan 0.000 0.276 149 P C -0.425 177.025 177.300 0.251 0.000 1.235 149 P CA -0.123 63.213 63.100 0.393 0.000 0.772 149 P CB 0.189 32.381 31.700 0.821 0.000 0.871 150 F N 0.833 120.651 119.950 -0.221 0.000 2.551 150 F HA 0.641 5.168 4.527 0.001 0.000 0.316 150 F C -0.233 174.919 175.800 -1.081 0.000 1.089 150 F CA -1.855 55.828 58.000 -0.528 0.000 0.915 150 F CB 0.833 39.620 39.000 -0.356 0.000 1.186 150 F HN 0.065 nan 8.300 nan 0.000 0.456 151 M N 3.088 122.282 119.600 -0.677 0.000 2.245 151 M HA 0.020 4.501 4.480 0.001 0.000 0.335 151 M C 0.038 176.171 176.300 -0.279 0.000 1.155 151 M CA 0.202 55.012 55.300 -0.817 0.000 1.055 151 M CB -0.134 32.343 32.600 -0.204 0.000 1.670 151 M HN 0.743 nan 8.290 nan 0.000 0.447 152 H N 4.772 123.672 119.070 -0.284 0.000 3.243 152 H HA -0.089 4.467 4.556 0.001 0.000 0.267 152 H C 0.187 175.529 175.328 0.023 0.000 0.875 152 H CA 1.216 57.188 56.048 -0.126 0.000 1.413 152 H CB -0.211 29.636 29.762 0.143 0.000 1.459 152 H HN 0.651 nan 8.280 nan 0.000 0.536 153 N N 1.986 120.584 118.700 -0.170 0.000 2.708 153 N HA -0.288 4.452 4.740 0.001 0.000 0.251 153 N C -0.744 174.789 175.510 0.038 0.000 1.123 153 N CA 1.033 54.036 53.050 -0.079 0.000 0.739 153 N CB -1.259 37.029 38.487 -0.332 0.000 1.113 153 N HN 0.655 nan 8.380 nan 0.000 0.561 154 N N 0.566 119.355 118.700 0.148 0.000 2.500 154 N HA 0.214 4.954 4.740 0.001 0.000 0.236 154 N C 0.844 176.349 175.510 -0.010 0.000 1.022 154 N CA -0.387 52.711 53.050 0.081 0.000 0.935 154 N CB 0.127 38.675 38.487 0.103 0.000 1.147 154 N HN 0.135 nan 8.380 nan 0.000 0.512 155 C N 1.937 121.190 119.300 -0.078 0.000 2.446 155 C HA 0.004 4.464 4.460 0.001 0.000 0.279 155 C C 1.890 176.788 174.990 -0.154 0.000 1.366 155 C CA 0.086 58.999 59.018 -0.176 0.000 1.763 155 C CB -0.411 27.254 27.740 -0.125 0.000 1.929 155 C HN 0.657 nan 8.230 nan 0.000 0.509 156 D N -0.237 120.124 120.400 -0.067 0.000 2.097 156 D HA -0.138 4.503 4.640 0.001 0.000 0.195 156 D C 1.898 178.191 176.300 -0.012 0.000 0.989 156 D CA 1.218 55.195 54.000 -0.039 0.000 0.827 156 D CB -0.649 40.147 40.800 -0.006 0.000 0.966 156 D HN 0.641 nan 8.370 nan 0.000 0.456 157 H N -0.317 118.691 119.070 -0.102 0.000 2.352 157 H HA -0.140 4.416 4.556 0.001 0.000 0.299 157 H C 2.145 177.373 175.328 -0.167 0.000 1.097 157 H CA 0.726 56.724 56.048 -0.083 0.000 1.311 157 H CB -0.020 29.725 29.762 -0.029 0.000 1.377 157 H HN 0.018 nan 8.280 nan 0.000 0.504 158 L N 1.554 122.592 121.223 -0.308 0.000 2.012 158 L HA -0.194 4.146 4.340 0.001 0.000 0.210 158 L C 2.531 179.049 176.870 -0.586 0.000 1.073 158 L CA 1.561 56.030 54.840 -0.619 0.000 0.748 158 L CB -0.701 40.823 42.059 -0.891 0.000 0.891 158 L HN 0.176 nan 8.230 nan 0.000 0.431 159 R N -1.609 118.621 120.500 -0.451 0.000 2.080 159 R HA -0.223 4.117 4.340 0.001 0.000 0.236 159 R C 2.199 178.259 176.300 -0.401 0.000 1.137 159 R CA 1.850 57.660 56.100 -0.484 0.000 0.943 159 R CB -0.556 29.617 30.300 -0.211 0.000 0.846 159 R HN 0.315 nan 8.270 nan 0.000 0.431 160 M N 1.069 120.535 119.600 -0.224 0.000 2.163 160 M HA -0.218 4.262 4.480 0.001 0.000 0.258 160 M C 2.033 178.195 176.300 -0.231 0.000 1.071 160 M CA 1.803 57.013 55.300 -0.151 0.000 1.093 160 M CB -0.603 31.978 32.600 -0.032 0.000 1.285 160 M HN 0.107 nan 8.290 nan 0.000 0.420 161 L N -0.821 120.246 121.223 -0.260 0.000 2.043 161 L HA -0.277 4.063 4.340 0.001 0.000 0.212 161 L C 2.373 179.099 176.870 -0.241 0.000 1.075 161 L CA 1.512 56.235 54.840 -0.194 0.000 0.752 161 L CB -0.792 41.209 42.059 -0.095 0.000 0.891 161 L HN 0.413 nan 8.230 nan 0.000 0.432 162 I N -0.931 119.267 120.570 -0.620 0.000 2.163 162 I HA -0.294 3.876 4.170 0.001 0.000 0.240 162 I C 2.697 178.611 176.117 -0.338 0.000 1.081 162 I CA 1.117 61.958 61.300 -0.766 0.000 1.353 162 I CB -0.334 36.908 38.000 -1.263 0.000 1.054 162 I HN 0.288 nan 8.210 nan 0.000 0.407 163 Q N 1.524 121.127 119.800 -0.328 0.000 2.096 163 Q HA -0.282 4.058 4.340 0.001 0.000 0.208 163 Q C 2.249 178.191 176.000 -0.096 0.000 0.993 163 Q CA 2.045 57.824 55.803 -0.039 0.000 0.862 163 Q CB -0.354 28.385 28.738 0.002 0.000 0.915 163 Q HN 0.287 nan 8.270 nan 0.000 0.416 164 R N -1.550 118.813 120.500 -0.229 0.000 2.070 164 R HA -0.151 4.189 4.340 0.001 0.000 0.233 164 R C 1.784 177.863 176.300 -0.367 0.000 1.137 164 R CA 1.768 57.644 56.100 -0.372 0.000 0.945 164 R CB -0.179 29.739 30.300 -0.636 0.000 0.845 164 R HN 0.510 nan 8.270 nan 0.000 0.430 165 H N -1.469 117.579 119.070 -0.037 0.000 2.595 165 H HA 0.296 4.852 4.556 0.001 0.000 0.265 165 H C 0.854 176.241 175.328 0.099 0.000 0.953 165 H CA 0.890 56.939 56.048 0.003 0.000 1.197 165 H CB 1.069 30.732 29.762 -0.165 0.000 1.438 165 H HN 0.479 nan 8.280 nan 0.000 0.531 166 G N 1.206 110.132 108.800 0.210 0.000 2.479 166 G HA2 -0.137 3.823 3.960 0.001 0.000 0.686 166 G HA3 -0.137 3.823 3.960 0.001 0.000 0.686 166 G C -2.947 172.099 174.900 0.244 0.000 1.295 166 G CA -1.151 44.062 45.100 0.188 0.000 0.922 166 G HN -0.059 nan 8.290 nan 0.000 0.582 167 P HA 0.523 nan 4.420 nan 0.000 0.270 167 P C 0.873 178.315 177.300 0.236 0.000 1.227 167 P CA 1.170 64.387 63.100 0.195 0.000 0.788 167 P CB 1.008 32.786 31.700 0.129 0.000 0.926 168 G N -0.522 108.419 108.800 0.235 0.000 2.392 168 G HA2 0.384 4.344 3.960 0.001 0.000 0.260 168 G HA3 0.384 4.344 3.960 0.001 0.000 0.260 168 G C -1.797 173.197 174.900 0.156 0.000 1.226 168 G CA -0.690 44.519 45.100 0.182 0.000 0.913 168 G HN 0.388 nan 8.290 nan 0.000 0.483 169 I N 1.379 122.015 120.570 0.109 0.000 2.355 169 I HA 0.431 4.601 4.170 0.001 0.000 0.288 169 I C -0.290 175.919 176.117 0.152 0.000 0.999 169 I CA -0.538 60.815 61.300 0.089 0.000 1.163 169 I CB 1.642 39.650 38.000 0.013 0.000 1.316 169 I HN 0.221 nan 8.210 nan 0.000 0.454 170 I N 6.725 127.397 120.570 0.170 0.000 2.342 170 I HA 0.313 4.483 4.170 0.001 0.000 0.291 170 I C -0.369 175.838 176.117 0.151 0.000 1.010 170 I CA -0.664 60.747 61.300 0.185 0.000 1.308 170 I CB 1.348 39.410 38.000 0.104 0.000 1.400 170 I HN 0.231 nan 8.210 nan 0.000 0.488 171 V N 7.500 127.508 119.914 0.157 0.000 2.407 171 V HA 0.519 4.640 4.120 0.001 0.000 0.291 171 V C -0.153 176.032 176.094 0.151 0.000 1.018 171 V CA -0.535 61.822 62.300 0.094 0.000 0.842 171 V CB 1.879 33.683 31.823 -0.033 0.000 0.996 171 V HN 0.571 nan 8.190 nan 0.000 0.426 172 V N 0.952 120.951 119.914 0.140 0.000 3.049 172 V HA 0.721 4.841 4.120 0.001 0.000 0.309 172 V C -0.987 175.112 176.094 0.009 0.000 1.148 172 V CA -0.970 61.432 62.300 0.170 0.000 0.990 172 V CB 2.398 34.383 31.823 0.270 0.000 1.039 172 V HN 0.598 nan 8.190 nan 0.000 0.430 173 D N 2.231 122.513 120.400 -0.197 0.000 2.345 173 D HA 0.364 5.004 4.640 0.001 0.000 0.247 173 D C 1.360 177.390 176.300 -0.449 0.000 1.108 173 D CA 0.648 54.381 54.000 -0.444 0.000 0.894 173 D CB 2.036 42.342 40.800 -0.824 0.000 1.203 173 D HN 0.896 nan 8.370 nan 0.000 0.430 174 S N 2.054 117.616 115.700 -0.229 0.000 2.345 174 S HA -0.022 4.448 4.470 0.001 0.000 0.219 174 S C 1.009 175.519 174.600 -0.150 0.000 1.031 174 S CA 0.438 58.553 58.200 -0.141 0.000 0.984 174 S CB 0.051 63.185 63.200 -0.110 0.000 0.874 174 S HN 0.470 nan 8.310 nan 0.000 0.451 175 I N 1.547 122.029 120.570 -0.147 0.000 2.389 175 I HA 0.364 4.534 4.170 0.001 0.000 0.288 175 I C -1.170 174.926 176.117 -0.035 0.000 0.999 175 I CA -0.887 60.381 61.300 -0.053 0.000 1.129 175 I CB 1.303 39.277 38.000 -0.044 0.000 1.288 175 I HN 0.159 nan 8.210 nan 0.000 0.444 176 Y N 3.898 124.269 120.300 0.119 0.000 2.377 176 Y HA -0.012 4.538 4.550 0.001 0.000 0.330 176 Y C 1.864 177.738 175.900 -0.043 0.000 1.108 176 Y CA 0.114 58.291 58.100 0.128 0.000 1.308 176 Y CB 1.163 39.736 38.460 0.189 0.000 1.216 176 Y HN 0.679 nan 8.280 nan 0.000 0.518 177 S N -0.609 115.152 115.700 0.102 0.000 2.402 177 S HA -0.182 4.289 4.470 0.001 0.000 0.229 177 S C 1.733 176.156 174.600 -0.295 0.000 1.021 177 S CA 1.403 59.498 58.200 -0.175 0.000 0.974 177 S CB -0.702 62.635 63.200 0.229 0.000 0.800 177 S HN 0.842 nan 8.310 nan 0.000 0.484 178 T N -0.577 113.821 114.554 -0.260 0.000 3.035 178 T HA 0.323 4.673 4.350 0.001 0.000 0.259 178 T C 1.610 176.107 174.700 -0.339 0.000 1.078 178 T CA 0.263 62.078 62.100 -0.475 0.000 1.132 178 T CB -0.332 68.285 68.868 -0.418 0.000 0.900 178 T HN 0.358 nan 8.240 nan 0.000 0.480 179 L N -0.055 121.029 121.223 -0.231 0.000 2.642 179 L HA 0.432 4.772 4.340 0.001 0.000 0.233 179 L C 2.084 178.913 176.870 -0.068 0.000 1.077 179 L CA 0.438 55.172 54.840 -0.177 0.000 0.879 179 L CB -0.019 41.892 42.059 -0.246 0.000 1.151 179 L HN 0.543 nan 8.230 nan 0.000 0.495 180 G N 1.241 110.023 108.800 -0.029 0.000 2.155 180 G HA2 -0.309 3.651 3.960 0.001 0.000 0.257 180 G HA3 -0.309 3.651 3.960 0.001 0.000 0.257 180 G C 0.475 175.420 174.900 0.075 0.000 0.983 180 G CA 0.583 45.680 45.100 -0.005 0.000 0.676 180 G HN 0.393 nan 8.290 nan 0.000 0.528 181 T N -1.002 113.651 114.554 0.165 0.000 2.802 181 T HA 0.615 4.965 4.350 0.001 0.000 0.305 181 T C 0.550 175.417 174.700 0.280 0.000 1.053 181 T CA -0.186 62.050 62.100 0.227 0.000 1.058 181 T CB 1.886 70.960 68.868 0.342 0.000 0.988 181 T HN 0.486 nan 8.240 nan 0.000 0.539 182 I N 0.994 121.685 120.570 0.202 0.000 2.406 182 I HA 0.495 4.665 4.170 0.001 0.000 0.290 182 I C 0.677 176.908 176.117 0.189 0.000 0.999 182 I CA -1.393 60.005 61.300 0.163 0.000 1.124 182 I CB 1.609 39.650 38.000 0.068 0.000 1.289 182 I HN 0.907 nan 8.210 nan 0.000 0.441 183 A N 7.726 130.693 122.820 0.245 0.000 2.498 183 A HA 0.315 4.636 4.320 0.001 0.000 0.239 183 A C -2.188 175.460 177.584 0.108 0.000 1.068 183 A CA -0.795 51.385 52.037 0.237 0.000 0.766 183 A CB -0.518 18.624 19.000 0.238 0.000 1.003 183 A HN 0.501 nan 8.150 nan 0.000 0.497 184 P HA 0.173 nan 4.420 nan 0.000 0.226 184 P C 0.733 178.053 177.300 0.033 0.000 1.783 184 P CA -0.093 63.031 63.100 0.039 0.000 0.980 184 P CB -0.095 31.616 31.700 0.018 0.000 1.967 185 L N 0.494 121.739 121.223 0.037 0.000 2.013 185 L HA -0.276 4.064 4.340 0.001 0.000 0.212 185 L C 2.473 179.352 176.870 0.015 0.000 1.073 185 L CA 2.018 56.876 54.840 0.030 0.000 0.753 185 L CB -1.142 40.929 42.059 0.021 0.000 0.890 185 L HN 0.174 nan 8.230 nan 0.000 0.432 186 A N -0.452 122.372 122.820 0.006 0.000 1.883 186 A HA -0.285 4.035 4.320 0.001 0.000 0.217 186 A C 2.302 179.883 177.584 -0.004 0.000 1.186 186 A CA 2.124 54.159 52.037 -0.003 0.000 0.624 186 A CB -0.568 18.429 19.000 -0.005 0.000 0.822 186 A HN 0.499 nan 8.150 nan 0.000 0.444 187 E N -0.553 119.644 120.200 -0.005 0.000 2.152 187 E HA -0.058 4.292 4.350 0.001 0.000 0.192 187 E C 1.883 178.471 176.600 -0.019 0.000 0.983 187 E CA 0.541 56.934 56.400 -0.013 0.000 0.818 187 E CB -0.110 29.578 29.700 -0.019 0.000 0.758 187 E HN 0.648 nan 8.360 nan 0.000 0.467 188 L N 0.059 121.274 121.223 -0.014 0.000 2.156 188 L HA -0.124 4.217 4.340 0.001 0.000 0.208 188 L C 2.384 179.257 176.870 0.006 0.000 1.095 188 L CA 0.355 55.182 54.840 -0.020 0.000 0.770 188 L CB -0.078 41.987 42.059 0.009 0.000 0.914 188 L HN 0.054 nan 8.230 nan 0.000 0.439 189 V N 0.116 120.038 119.914 0.014 0.000 2.427 189 V HA -0.234 3.886 4.120 0.001 0.000 0.248 189 V C 2.188 178.292 176.094 0.017 0.000 1.051 189 V CA 1.582 63.894 62.300 0.019 0.000 1.048 189 V CB -0.508 31.315 31.823 -0.000 0.000 0.666 189 V HN 0.495 nan 8.190 nan 0.000 0.456 190 N N 0.216 118.921 118.700 0.008 0.000 2.120 190 N HA -0.063 4.677 4.740 0.001 0.000 0.188 190 N C 1.784 177.317 175.510 0.040 0.000 1.024 190 N CA 1.487 54.544 53.050 0.011 0.000 0.852 190 N CB -0.301 38.187 38.487 0.001 0.000 1.003 190 N HN 0.390 nan 8.380 nan 0.000 0.424 191 I N 1.002 121.598 120.570 0.042 0.000 2.286 191 I HA -0.240 3.930 4.170 0.001 0.000 0.248 191 I C 2.196 178.403 176.117 0.150 0.000 1.115 191 I CA 1.170 62.527 61.300 0.095 0.000 1.392 191 I CB -0.301 37.671 38.000 -0.047 0.000 1.065 191 I HN 0.201 nan 8.210 nan 0.000 0.418 192 S N 0.228 115.977 115.700 0.081 0.000 2.436 192 S HA -0.090 4.381 4.470 0.001 0.000 0.228 192 S C 1.903 176.576 174.600 0.120 0.000 1.014 192 S CA 0.378 58.640 58.200 0.103 0.000 0.950 192 S CB -0.132 63.133 63.200 0.108 0.000 0.784 192 S HN 0.350 nan 8.310 nan 0.000 0.504 193 K N 1.336 121.787 120.400 0.085 0.000 1.985 193 K HA -0.112 4.208 4.320 0.001 0.000 0.210 193 K C 2.352 178.963 176.600 0.018 0.000 1.047 193 K CA 1.644 57.960 56.287 0.048 0.000 0.932 193 K CB -0.299 32.209 32.500 0.012 0.000 0.716 193 K HN 0.585 nan 8.250 nan 0.000 0.439 194 E N 0.246 120.447 120.200 0.002 0.000 2.065 194 E HA -0.208 4.143 4.350 0.001 0.000 0.201 194 E C 0.980 177.429 176.600 -0.251 0.000 1.016 194 E CA 1.564 57.877 56.400 -0.146 0.000 0.818 194 E CB -0.054 29.534 29.700 -0.187 0.000 0.749 194 E HN 0.234 nan 8.360 nan 0.000 0.453 195 F N 0.018 119.935 119.950 -0.056 0.000 2.645 195 F HA 0.331 4.859 4.527 0.001 0.000 0.300 195 F C 1.042 176.824 175.800 -0.030 0.000 1.115 195 F CA 0.333 58.297 58.000 -0.060 0.000 1.355 195 F CB 0.712 39.646 39.000 -0.110 0.000 1.026 195 F HN 0.153 nan 8.300 nan 0.000 0.536 196 G N 1.176 110.035 108.800 0.099 0.000 2.386 196 G HA2 -0.289 3.671 3.960 0.001 0.000 0.295 196 G HA3 -0.289 3.671 3.960 0.001 0.000 0.295 196 G C -0.231 174.722 174.900 0.090 0.000 0.979 196 G CA 0.034 45.182 45.100 0.080 0.000 1.193 196 G HN 0.409 nan 8.290 nan 0.000 0.508 197 C N -0.038 119.317 119.300 0.091 0.000 2.562 197 C HA 0.932 5.393 4.460 0.001 0.000 0.332 197 C C 0.907 175.861 174.990 -0.059 0.000 1.201 197 C CA 0.012 59.061 59.018 0.052 0.000 1.803 197 C CB 1.648 29.431 27.740 0.072 0.000 2.328 197 C HN 1.255 nan 8.230 nan 0.000 0.500 198 A N 1.523 124.238 122.820 -0.175 0.000 2.310 198 A HA 0.699 5.019 4.320 0.001 0.000 0.299 198 A C -0.941 176.619 177.584 -0.041 0.000 1.147 198 A CA -0.254 51.477 52.037 -0.509 0.000 0.818 198 A CB 0.417 19.162 19.000 -0.425 0.000 1.096 198 A HN 0.785 nan 8.150 nan 0.000 0.495 199 L N 2.685 124.009 121.223 0.168 0.000 2.272 199 L HA 0.547 4.887 4.340 0.001 0.000 0.289 199 L C -0.677 176.380 176.870 0.313 0.000 1.032 199 L CA -0.260 54.723 54.840 0.239 0.000 0.810 199 L CB 1.154 43.355 42.059 0.236 0.000 1.205 199 L HN 0.681 nan 8.230 nan 0.000 0.422 200 L N 6.277 127.651 121.223 0.252 0.000 2.298 200 L HA 0.632 4.972 4.340 0.001 0.000 0.284 200 L C -1.354 175.604 176.870 0.147 0.000 1.013 200 L CA -0.592 54.397 54.840 0.248 0.000 0.824 200 L CB 1.573 43.721 42.059 0.148 0.000 1.221 200 L HN 0.399 nan 8.230 nan 0.000 0.418 201 V N 4.048 124.040 119.914 0.130 0.000 2.409 201 V HA 0.261 4.381 4.120 0.001 0.000 0.291 201 V C -0.398 175.699 176.094 0.005 0.000 1.020 201 V CA -0.672 61.663 62.300 0.059 0.000 0.848 201 V CB 1.687 33.543 31.823 0.055 0.000 0.990 201 V HN 0.627 nan 8.190 nan 0.000 0.430 202 D N 4.013 124.401 120.400 -0.020 0.000 2.411 202 D HA 0.155 4.796 4.640 0.001 0.000 0.225 202 D C 0.615 176.870 176.300 -0.074 0.000 1.156 202 D CA -0.114 53.861 54.000 -0.042 0.000 0.874 202 D CB 1.066 41.844 40.800 -0.035 0.000 1.034 202 D HN 0.609 nan 8.370 nan 0.000 0.502 203 E N 1.993 122.142 120.200 -0.085 0.000 2.335 203 E HA 0.025 4.376 4.350 0.001 0.000 0.191 203 E C 1.300 177.861 176.600 -0.065 0.000 1.077 203 E CA -0.142 56.201 56.400 -0.095 0.000 1.010 203 E CB 0.384 29.998 29.700 -0.145 0.000 1.141 203 E HN 0.375 nan 8.360 nan 0.000 0.452 204 S N 0.595 116.232 115.700 -0.105 0.000 2.389 204 S HA -0.188 4.282 4.470 0.001 0.000 0.231 204 S C 1.372 175.860 174.600 -0.186 0.000 1.052 204 S CA 1.207 59.287 58.200 -0.200 0.000 1.053 204 S CB -0.147 62.793 63.200 -0.433 0.000 0.886 204 S HN 0.517 nan 8.310 nan 0.000 0.456 205 H N -0.539 118.588 119.070 0.096 0.000 2.586 205 H HA 0.308 4.865 4.556 0.001 0.000 0.273 205 H C 1.785 177.118 175.328 0.008 0.000 0.997 205 H CA 0.874 56.994 56.048 0.121 0.000 1.177 205 H CB 0.260 30.065 29.762 0.072 0.000 1.471 205 H HN 0.499 nan 8.280 nan 0.000 0.538 206 S N -0.517 115.213 115.700 0.050 0.000 2.539 206 S HA 0.122 4.593 4.470 0.001 0.000 0.226 206 S C 0.828 175.506 174.600 0.130 0.000 1.054 206 S CA -0.364 57.804 58.200 -0.054 0.000 0.910 206 S CB 0.394 63.431 63.200 -0.272 0.000 0.818 206 S HN 0.090 nan 8.310 nan 0.000 0.490 207 L N 2.731 124.027 121.223 0.121 0.000 2.462 207 L HA 0.408 4.748 4.340 0.001 0.000 0.272 207 L C 1.435 178.483 176.870 0.296 0.000 1.166 207 L CA 1.393 56.343 54.840 0.183 0.000 0.880 207 L CB 0.413 42.584 42.059 0.186 0.000 1.142 207 L HN 0.666 nan 8.230 nan 0.000 0.473 208 G N 2.426 111.402 108.800 0.294 0.000 2.383 208 G HA2 -0.397 3.563 3.960 0.001 0.000 0.229 208 G HA3 -0.397 3.563 3.960 0.001 0.000 0.229 208 G C 0.867 175.860 174.900 0.154 0.000 1.089 208 G CA 0.682 45.906 45.100 0.206 0.000 0.640 208 G HN 0.677 nan 8.290 nan 0.000 0.510 209 T N -2.146 112.523 114.554 0.192 0.000 3.044 209 T HA 0.412 4.763 4.350 0.001 0.000 0.255 209 T C 0.936 175.622 174.700 -0.023 0.000 1.073 209 T CA 1.457 63.621 62.100 0.107 0.000 1.125 209 T CB 0.186 69.128 68.868 0.124 0.000 0.908 209 T HN 0.642 nan 8.240 nan 0.000 0.480 210 H N 0.044 119.131 119.070 0.029 0.000 2.771 210 H HA 0.678 5.234 4.556 0.001 0.000 0.367 210 H C 0.767 176.096 175.328 0.002 0.000 1.172 210 H CA 0.078 56.131 56.048 0.008 0.000 1.186 210 H CB 1.325 31.083 29.762 -0.006 0.000 1.790 210 H HN 0.533 nan 8.280 nan 0.000 0.556 211 G N 0.546 109.414 108.800 0.113 0.000 2.757 211 G HA2 -0.153 3.807 3.960 0.001 0.000 0.638 211 G HA3 -0.153 3.807 3.960 0.001 0.000 0.638 211 G C -2.665 172.252 174.900 0.028 0.000 1.344 211 G CA -0.930 44.195 45.100 0.041 0.000 0.855 211 G HN 0.638 nan 8.290 nan 0.000 0.537 212 P HA 0.265 nan 4.420 nan 0.000 0.275 212 P C 0.226 177.569 177.300 0.072 0.000 1.276 212 P CA 0.165 63.281 63.100 0.026 0.000 0.782 212 P CB 0.242 31.945 31.700 0.005 0.000 0.851 213 N N 3.459 122.220 118.700 0.101 0.000 2.753 213 N HA -0.199 4.541 4.740 0.001 0.000 0.251 213 N C 1.020 176.688 175.510 0.263 0.000 1.097 213 N CA 1.928 55.081 53.050 0.172 0.000 0.786 213 N CB -1.873 36.756 38.487 0.236 0.000 1.137 213 N HN 0.788 nan 8.380 nan 0.000 0.566 214 G N -1.683 107.224 108.800 0.179 0.000 2.157 214 G HA2 -0.205 3.755 3.960 0.001 0.000 0.248 214 G HA3 -0.205 3.755 3.960 0.001 0.000 0.248 214 G C 0.957 175.970 174.900 0.189 0.000 0.979 214 G CA 0.839 46.067 45.100 0.213 0.000 0.650 214 G HN 1.203 nan 8.290 nan 0.000 0.529 215 A N -0.210 122.561 122.820 -0.082 0.000 2.259 215 A HA 0.528 4.848 4.320 0.001 0.000 0.212 215 A C 2.282 179.659 177.584 -0.345 0.000 1.178 215 A CA 2.083 53.739 52.037 -0.635 0.000 0.734 215 A CB -0.502 18.087 19.000 -0.683 0.000 0.774 215 A HN 2.714 nan 8.150 nan 0.000 0.481 216 G N -2.455 106.282 108.800 -0.106 0.000 2.566 216 G HA2 -0.108 3.853 3.960 0.001 0.000 0.599 216 G HA3 -0.108 3.853 3.960 0.001 0.000 0.599 216 G C 0.366 175.243 174.900 -0.038 0.000 1.292 216 G CA -0.253 44.810 45.100 -0.061 0.000 0.922 216 G HN 0.345 nan 8.290 nan 0.000 0.514 217 L N 0.104 121.290 121.223 -0.062 0.000 2.095 217 L HA 0.143 4.484 4.340 0.001 0.000 0.204 217 L C 3.111 179.956 176.870 -0.042 0.000 1.080 217 L CA 1.057 55.867 54.840 -0.051 0.000 0.759 217 L CB -0.483 41.513 42.059 -0.106 0.000 0.914 217 L HN 0.575 nan 8.230 nan 0.000 0.439 218 L N -0.256 120.939 121.223 -0.047 0.000 2.043 218 L HA -0.281 4.059 4.340 0.001 0.000 0.212 218 L C 2.848 179.689 176.870 -0.049 0.000 1.075 218 L CA 1.442 56.266 54.840 -0.027 0.000 0.752 218 L CB -0.809 41.267 42.059 0.029 0.000 0.891 218 L HN 0.288 nan 8.230 nan 0.000 0.432 219 A N -0.396 122.381 122.820 -0.072 0.000 1.902 219 A HA -0.264 4.057 4.320 0.001 0.000 0.217 219 A C 2.270 179.821 177.584 -0.055 0.000 1.181 219 A CA 1.922 53.907 52.037 -0.087 0.000 0.623 219 A CB -0.503 18.416 19.000 -0.135 0.000 0.818 219 A HN 0.483 nan 8.150 nan 0.000 0.443 220 E N -0.249 119.931 120.200 -0.032 0.000 2.072 220 E HA -0.096 4.254 4.350 0.001 0.000 0.191 220 E C 1.737 178.330 176.600 -0.011 0.000 0.985 220 E CA 0.922 57.318 56.400 -0.007 0.000 0.801 220 E CB -0.150 29.568 29.700 0.029 0.000 0.750 220 E HN 0.630 nan 8.360 nan 0.000 0.452 221 L N -0.681 120.533 121.223 -0.016 0.000 2.492 221 L HA 0.146 4.486 4.340 0.001 0.000 0.223 221 L C 1.329 178.182 176.870 -0.029 0.000 1.132 221 L CA 0.464 55.294 54.840 -0.017 0.000 0.850 221 L CB -0.030 42.021 42.059 -0.014 0.000 0.966 221 L HN 0.392 nan 8.230 nan 0.000 0.454 222 G N 0.660 109.435 108.800 -0.041 0.000 2.182 222 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 222 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 222 G C 0.421 175.280 174.900 -0.068 0.000 1.042 222 G CA 0.085 45.152 45.100 -0.054 0.000 0.775 222 G HN 0.342 nan 8.290 nan 0.000 0.501 223 L N -0.089 121.091 121.223 -0.071 0.000 2.766 223 L HA 0.148 4.489 4.340 0.001 0.000 0.242 223 L C 2.523 179.317 176.870 -0.127 0.000 1.136 223 L CA 0.653 55.445 54.840 -0.080 0.000 0.933 223 L CB -0.049 41.983 42.059 -0.045 0.000 1.241 223 L HN 0.228 nan 8.230 nan 0.000 0.522 224 T N -0.349 114.104 114.554 -0.168 0.000 2.665 224 T HA -0.201 4.150 4.350 0.001 0.000 0.268 224 T C 1.979 176.398 174.700 -0.469 0.000 1.035 224 T CA 1.234 63.136 62.100 -0.329 0.000 1.151 224 T CB -0.155 68.510 68.868 -0.339 0.000 0.862 224 T HN 0.148 nan 8.240 nan 0.000 0.438 225 R N 1.310 121.613 120.500 -0.328 0.000 2.285 225 R HA -0.004 4.336 4.340 0.001 0.000 0.213 225 R C 1.995 178.128 176.300 -0.278 0.000 1.068 225 R CA 0.667 56.583 56.100 -0.306 0.000 1.004 225 R CB -0.306 29.869 30.300 -0.209 0.000 0.873 225 R HN 0.647 nan 8.270 nan 0.000 0.467 226 E N -0.291 119.765 120.200 -0.239 0.000 2.415 226 E HA 0.067 4.417 4.350 0.001 0.000 0.197 226 E C 0.268 176.715 176.600 -0.255 0.000 1.007 226 E CA 0.068 56.342 56.400 -0.211 0.000 0.890 226 E CB 0.439 30.066 29.700 -0.123 0.000 0.891 226 E HN -0.073 nan 8.360 nan 0.000 0.496 227 V N 2.518 122.294 119.914 -0.229 0.000 2.407 227 V HA 0.076 4.197 4.120 0.001 0.000 0.278 227 V C 0.887 176.896 176.094 -0.142 0.000 1.037 227 V CA -0.372 61.875 62.300 -0.088 0.000 0.900 227 V CB 1.081 32.977 31.823 0.122 0.000 0.983 227 V HN 0.083 nan 8.190 nan 0.000 0.459 228 H N 3.568 122.572 119.070 -0.111 0.000 2.326 228 H HA 0.126 4.683 4.556 0.001 0.000 0.301 228 H C -0.113 174.894 175.328 -0.537 0.000 1.081 228 H CA 1.776 57.546 56.048 -0.464 0.000 1.334 228 H CB -0.030 29.319 29.762 -0.689 0.000 1.385 228 H HN 0.542 nan 8.280 nan 0.000 0.504 229 F N -0.527 119.657 119.950 0.390 0.000 2.578 229 F HA 0.409 4.936 4.527 0.001 0.000 0.311 229 F C -0.400 175.431 175.800 0.052 0.000 1.094 229 F CA -0.999 57.135 58.000 0.223 0.000 0.923 229 F CB 2.211 41.291 39.000 0.134 0.000 1.230 229 F HN -0.095 nan 8.300 nan 0.000 0.450 230 M N 3.225 122.825 119.600 0.001 0.000 2.326 230 M HA 0.583 5.063 4.480 0.001 0.000 0.292 230 M C -1.394 174.953 176.300 0.077 0.000 1.081 230 M CA -0.169 55.019 55.300 -0.188 0.000 0.919 230 M CB 2.249 34.330 32.600 -0.867 0.000 1.634 230 M HN 0.803 nan 8.290 nan 0.000 0.451 231 T N 1.317 115.922 114.554 0.085 0.000 2.907 231 T HA 1.014 5.364 4.350 0.001 0.000 0.290 231 T C -0.905 173.896 174.700 0.167 0.000 1.066 231 T CA -0.679 61.530 62.100 0.182 0.000 1.012 231 T CB 2.080 70.978 68.868 0.050 0.000 1.184 231 T HN 1.045 nan 8.240 nan 0.000 0.522 232 A N 0.688 123.634 122.820 0.210 0.000 2.582 232 A HA 0.703 5.024 4.320 0.001 0.000 0.297 232 A C -0.240 177.390 177.584 0.077 0.000 1.059 232 A CA -0.572 51.542 52.037 0.129 0.000 0.705 232 A CB 1.098 20.223 19.000 0.208 0.000 1.279 232 A HN 1.326 nan 8.150 nan 0.000 0.404 233 S N 0.740 116.446 115.700 0.010 0.000 2.565 233 S HA 0.500 4.971 4.470 0.001 0.000 0.276 233 S C 0.472 175.117 174.600 0.076 0.000 1.326 233 S CA -0.406 57.806 58.200 0.020 0.000 1.045 233 S CB 0.128 63.316 63.200 -0.019 0.000 0.918 233 S HN 0.697 nan 8.310 nan 0.000 0.505 234 L N 3.504 124.779 121.223 0.087 0.000 2.700 234 L HA 0.307 4.647 4.340 0.001 0.000 0.234 234 L C 1.783 178.784 176.870 0.218 0.000 1.156 234 L CA 0.052 54.985 54.840 0.156 0.000 0.946 234 L CB -0.252 41.849 42.059 0.071 0.000 1.216 234 L HN 0.827 nan 8.230 nan 0.000 0.493 235 A N -0.620 122.278 122.820 0.131 0.000 2.337 235 A HA 0.120 4.440 4.320 0.001 0.000 0.227 235 A C 1.463 179.088 177.584 0.068 0.000 1.259 235 A CA 0.173 52.265 52.037 0.092 0.000 0.870 235 A CB -0.084 18.943 19.000 0.045 0.000 0.927 235 A HN 0.058 nan 8.150 nan 0.000 0.497 236 K N -0.956 119.504 120.400 0.100 0.000 3.216 236 K HA 0.186 4.507 4.320 0.001 0.000 0.207 236 K C 1.592 178.228 176.600 0.061 0.000 1.115 236 K CA 1.262 57.563 56.287 0.024 0.000 1.370 236 K CB -1.353 31.212 32.500 0.108 0.000 1.892 236 K HN 0.101 nan 8.250 nan 0.000 0.473 237 T N 1.602 116.275 114.554 0.197 0.000 2.857 237 T HA 0.013 4.363 4.350 0.001 0.000 0.266 237 T C 1.714 176.435 174.700 0.035 0.000 1.048 237 T CA 1.026 63.209 62.100 0.138 0.000 1.139 237 T CB -0.285 68.681 68.868 0.162 0.000 0.874 237 T HN 0.069 nan 8.240 nan 0.000 0.455 238 F N 1.504 121.523 119.950 0.116 0.000 2.699 238 F HA 0.333 4.860 4.527 0.001 0.000 0.298 238 F C 1.615 177.489 175.800 0.124 0.000 1.154 238 F CA 0.039 58.102 58.000 0.105 0.000 1.457 238 F CB -0.597 38.473 39.000 0.118 0.000 1.106 238 F HN 0.139 nan 8.300 nan 0.000 0.585 239 A N -0.106 122.852 122.820 0.231 0.000 2.511 239 A HA -0.288 4.033 4.320 0.001 0.000 0.297 239 A C -0.445 177.289 177.584 0.250 0.000 1.476 239 A CA 0.951 53.087 52.037 0.165 0.000 0.757 239 A CB -2.525 16.541 19.000 0.110 0.000 1.072 239 A HN 0.512 nan 8.150 nan 0.000 0.413 240 Y N -2.003 118.360 120.300 0.105 0.000 2.519 240 Y HA 0.532 5.082 4.550 0.001 0.000 0.336 240 Y C 0.209 176.138 175.900 0.049 0.000 1.089 240 Y CA -0.808 57.337 58.100 0.075 0.000 1.025 240 Y CB 1.156 39.668 38.460 0.087 0.000 1.318 240 Y HN 0.397 nan 8.280 nan 0.000 0.452 241 R N 3.753 123.973 120.500 -0.466 0.000 2.853 241 R HA 0.607 4.948 4.340 0.001 0.000 0.238 241 R C -1.172 175.116 176.300 -0.021 0.000 1.538 241 R CA 0.660 56.629 56.100 -0.219 0.000 1.166 241 R CB -0.785 29.340 30.300 -0.291 0.000 1.201 241 R HN 0.665 nan 8.270 nan 0.000 0.606 242 A N 1.274 124.153 122.820 0.099 0.000 2.557 242 A HA 0.770 5.091 4.320 0.001 0.000 0.292 242 A C -0.976 176.633 177.584 0.042 0.000 1.139 242 A CA -0.425 51.668 52.037 0.093 0.000 0.665 242 A CB 1.349 20.441 19.000 0.152 0.000 1.285 242 A HN 0.581 nan 8.150 nan 0.000 0.433 243 G N -1.775 107.019 108.800 -0.010 0.000 2.733 243 G HA2 0.922 4.883 3.960 0.001 0.000 0.288 243 G HA3 0.922 4.883 3.960 0.001 0.000 0.288 243 G C -0.774 174.035 174.900 -0.151 0.000 1.373 243 G CA -0.004 45.070 45.100 -0.044 0.000 0.895 243 G HN 2.145 nan 8.290 nan 0.000 0.479 244 A N -0.564 122.133 122.820 -0.206 0.000 2.589 244 A HA 0.744 5.065 4.320 0.001 0.000 0.296 244 A C -1.452 175.871 177.584 -0.435 0.000 1.062 244 A CA -0.505 51.243 52.037 -0.481 0.000 0.686 244 A CB 1.195 19.659 19.000 -0.893 0.000 1.282 244 A HN 0.719 nan 8.150 nan 0.000 0.404 245 I N 1.938 122.208 120.570 -0.501 0.000 2.439 245 I HA 0.333 4.504 4.170 0.001 0.000 0.285 245 I C -0.876 175.075 176.117 -0.276 0.000 1.021 245 I CA -0.276 60.888 61.300 -0.228 0.000 1.091 245 I CB 1.351 39.267 38.000 -0.140 0.000 1.242 245 I HN 0.626 nan 8.210 nan 0.000 0.439 246 W N 5.039 126.244 121.300 -0.158 0.000 2.469 246 W HA 0.489 5.149 4.660 0.001 0.000 0.320 246 W C -0.608 175.905 176.519 -0.010 0.000 1.086 246 W CA -0.502 56.743 57.345 -0.166 0.000 1.211 246 W CB 2.045 31.209 29.460 -0.493 0.000 1.298 246 W HN 0.354 nan 8.180 nan 0.000 0.525 247 C N 2.372 121.906 119.300 0.389 0.000 2.563 247 C HA 0.236 4.696 4.460 0.001 0.000 0.314 247 C C 0.772 176.015 174.990 0.420 0.000 1.199 247 C CA -0.751 58.526 59.018 0.431 0.000 1.564 247 C CB 1.310 29.265 27.740 0.359 0.000 2.173 247 C HN 0.529 nan 8.230 nan 0.000 0.485 248 N N 3.160 122.036 118.700 0.293 0.000 2.758 248 N HA 0.174 4.915 4.740 0.001 0.000 0.293 248 N C -0.158 175.350 175.510 -0.005 0.000 1.273 248 N CA 0.176 53.259 53.050 0.056 0.000 1.022 248 N CB -0.321 38.066 38.487 -0.166 0.000 1.334 248 N HN 0.952 nan 8.380 nan 0.000 0.519 249 N N -2.277 116.464 118.700 0.070 0.000 3.428 249 N HA 0.044 4.784 4.740 0.001 0.000 0.332 249 N C -0.019 175.559 175.510 0.113 0.000 1.452 249 N CA -0.555 52.536 53.050 0.068 0.000 0.865 249 N CB 0.764 39.282 38.487 0.051 0.000 1.871 249 N HN -0.202 nan 8.380 nan 0.000 0.474 250 E N -0.435 119.833 120.200 0.113 0.000 2.442 250 E HA 0.091 4.441 4.350 0.001 0.000 0.195 250 E C 1.027 177.703 176.600 0.127 0.000 1.030 250 E CA 0.214 56.676 56.400 0.104 0.000 0.869 250 E CB 0.078 29.826 29.700 0.081 0.000 0.857 250 E HN 0.358 nan 8.360 nan 0.000 0.505 251 V N 2.157 122.183 119.914 0.187 0.000 2.363 251 V HA -0.337 3.783 4.120 0.001 0.000 0.254 251 V C 1.858 178.018 176.094 0.111 0.000 1.074 251 V CA 1.813 64.220 62.300 0.179 0.000 1.069 251 V CB -0.538 31.462 31.823 0.295 0.000 0.659 251 V HN 0.317 nan 8.190 nan 0.000 0.455 252 N N -0.072 118.695 118.700 0.112 0.000 2.348 252 N HA -0.152 4.588 4.740 0.001 0.000 0.185 252 N C 1.841 177.371 175.510 0.034 0.000 1.019 252 N CA 0.978 54.056 53.050 0.047 0.000 0.880 252 N CB -0.339 38.169 38.487 0.035 0.000 0.965 252 N HN 0.470 nan 8.380 nan 0.000 0.437 253 R N -0.877 119.665 120.500 0.070 0.000 2.189 253 R HA 0.100 4.441 4.340 0.001 0.000 0.223 253 R C 1.863 178.265 176.300 0.169 0.000 1.092 253 R CA 0.742 56.902 56.100 0.099 0.000 0.989 253 R CB -0.325 30.032 30.300 0.094 0.000 0.876 253 R HN 0.276 nan 8.270 nan 0.000 0.457 254 C N -1.542 117.837 119.300 0.131 0.000 2.609 254 C HA 0.203 4.664 4.460 0.001 0.000 0.305 254 C C 2.397 177.451 174.990 0.107 0.000 1.319 254 C CA -0.349 58.774 59.018 0.175 0.000 1.793 254 C CB -0.161 27.644 27.740 0.109 0.000 2.260 254 C HN 0.203 nan 8.230 nan 0.000 0.535 255 V N 2.640 122.560 119.914 0.009 0.000 2.324 255 V HA -0.183 3.937 4.120 0.001 0.000 0.250 255 V C -0.332 175.682 176.094 -0.133 0.000 1.060 255 V CA 2.378 64.645 62.300 -0.056 0.000 1.042 255 V CB -1.838 29.935 31.823 -0.082 0.000 0.650 255 V HN 0.371 nan 8.190 nan 0.000 0.450 256 P HA -0.097 nan 4.420 nan 0.000 0.222 256 P C 1.121 178.029 177.300 -0.653 0.000 1.147 256 P CA 1.471 64.252 63.100 -0.531 0.000 0.790 256 P CB -0.102 31.119 31.700 -0.798 0.000 0.780 257 F N -2.860 117.032 119.950 -0.096 0.000 2.704 257 F HA 0.271 4.798 4.527 0.001 0.000 0.304 257 F C 1.902 177.670 175.800 -0.053 0.000 1.094 257 F CA 0.205 58.142 58.000 -0.106 0.000 1.275 257 F CB -0.274 38.670 39.000 -0.093 0.000 1.073 257 F HN -0.169 nan 8.300 nan 0.000 0.586 258 I N -1.770 118.854 120.570 0.090 0.000 3.136 258 I HA 0.012 4.182 4.170 0.001 0.000 0.262 258 I C 1.238 177.406 176.117 0.086 0.000 1.132 258 I CA 0.118 61.471 61.300 0.088 0.000 1.450 258 I CB -0.119 37.910 38.000 0.049 0.000 1.315 258 I HN -0.100 nan 8.210 nan 0.000 0.460 259 S N 0.807 116.526 115.700 0.033 0.000 2.546 259 S HA -0.061 4.409 4.470 0.001 0.000 0.290 259 S C 1.114 175.852 174.600 0.231 0.000 1.262 259 S CA -0.099 58.136 58.200 0.058 0.000 1.083 259 S CB 0.170 63.373 63.200 0.004 0.000 0.859 259 S HN 0.161 nan 8.310 nan 0.000 0.495 260 Y N 5.349 125.725 120.300 0.127 0.000 2.097 260 Y HA 0.032 4.582 4.550 0.001 0.000 0.282 260 Y C -0.452 175.578 175.900 0.217 0.000 1.152 260 Y CA 0.911 59.174 58.100 0.273 0.000 1.136 260 Y CB -2.283 36.320 38.460 0.239 0.000 0.975 260 Y HN 0.592 nan 8.280 nan 0.000 0.498 261 P HA -0.166 nan 4.420 nan 0.000 0.216 261 P C 1.420 178.779 177.300 0.099 0.000 1.150 261 P CA 2.416 65.635 63.100 0.199 0.000 0.843 261 P CB -0.117 31.696 31.700 0.187 0.000 0.787 262 A N -1.308 121.540 122.820 0.045 0.000 1.930 262 A HA -0.089 4.231 4.320 0.001 0.000 0.215 262 A C 2.149 179.643 177.584 -0.151 0.000 1.176 262 A CA 1.099 53.094 52.037 -0.071 0.000 0.632 262 A CB -1.331 17.594 19.000 -0.124 0.000 0.819 262 A HN 0.096 nan 8.150 nan 0.000 0.445 263 I N -1.973 118.498 120.570 -0.165 0.000 2.162 263 I HA -0.125 4.045 4.170 0.001 0.000 0.238 263 I C 1.156 176.982 176.117 -0.486 0.000 1.076 263 I CA 1.128 62.165 61.300 -0.439 0.000 1.353 263 I CB -0.231 37.352 38.000 -0.695 0.000 1.063 263 I HN 0.272 nan 8.210 nan 0.000 0.408 264 F N 0.197 120.109 119.950 -0.064 0.000 2.660 264 F HA 0.283 4.810 4.527 0.001 0.000 0.297 264 F C 0.647 176.429 175.800 -0.031 0.000 1.132 264 F CA -0.047 57.912 58.000 -0.067 0.000 1.372 264 F CB 0.128 39.050 39.000 -0.131 0.000 1.003 264 F HN -0.148 nan 8.300 nan 0.000 0.524 265 S N -0.163 115.591 115.700 0.090 0.000 2.546 265 S HA 0.456 4.926 4.470 0.001 0.000 0.272 265 S C -0.251 174.364 174.600 0.026 0.000 1.140 265 S CA -0.792 57.450 58.200 0.070 0.000 0.920 265 S CB 0.926 64.177 63.200 0.085 0.000 1.083 265 S HN 0.174 nan 8.310 nan 0.000 0.476 266 S N 2.773 118.490 115.700 0.027 0.000 2.593 266 S HA 0.491 4.961 4.470 0.001 0.000 0.269 266 S C 0.440 175.039 174.600 -0.002 0.000 1.334 266 S CA -0.181 58.029 58.200 0.017 0.000 1.015 266 S CB 1.123 64.339 63.200 0.026 0.000 0.912 266 S HN 0.780 nan 8.310 nan 0.000 0.541 267 T N 1.425 115.972 114.554 -0.012 0.000 2.862 267 T HA 0.476 4.826 4.350 0.001 0.000 0.276 267 T C 0.244 174.922 174.700 -0.036 0.000 0.974 267 T CA -0.986 61.094 62.100 -0.033 0.000 0.966 267 T CB -0.065 68.772 68.868 -0.052 0.000 1.072 267 T HN 0.589 nan 8.240 nan 0.000 0.538 268 L N 2.201 123.393 121.223 -0.052 0.000 2.482 268 L HA 0.242 4.582 4.340 0.001 0.000 0.273 268 L C -0.169 176.640 176.870 -0.102 0.000 1.228 268 L CA -0.791 54.005 54.840 -0.074 0.000 0.827 268 L CB -0.108 41.907 42.059 -0.074 0.000 1.099 268 L HN 0.457 nan 8.230 nan 0.000 0.494 269 L N 2.111 123.228 121.223 -0.176 0.000 2.416 269 L HA 0.332 4.673 4.340 0.001 0.000 0.262 269 L C -1.493 175.260 176.870 -0.196 0.000 1.093 269 L CA -1.362 53.380 54.840 -0.163 0.000 0.801 269 L CB -0.217 41.745 42.059 -0.160 0.000 1.191 269 L HN 0.309 nan 8.230 nan 0.000 0.459 270 P HA -0.150 nan 4.420 nan 0.000 0.222 270 P C 1.130 178.422 177.300 -0.014 0.000 1.147 270 P CA 1.080 64.159 63.100 -0.034 0.000 0.790 270 P CB -0.068 31.649 31.700 0.029 0.000 0.780 271 Y N -0.077 120.222 120.300 -0.003 0.000 2.337 271 Y HA 0.065 4.616 4.550 0.001 0.000 0.293 271 Y C 1.817 177.698 175.900 -0.031 0.000 1.123 271 Y CA 0.602 58.698 58.100 -0.008 0.000 1.201 271 Y CB -1.492 36.975 38.460 0.011 0.000 1.011 271 Y HN -0.063 nan 8.280 nan 0.000 0.545 272 E N 1.287 121.126 120.200 -0.601 0.000 2.085 272 E HA -0.194 4.157 4.350 0.001 0.000 0.194 272 E C 2.402 178.787 176.600 -0.358 0.000 0.994 272 E CA 1.244 57.388 56.400 -0.426 0.000 0.801 272 E CB -0.299 29.207 29.700 -0.324 0.000 0.743 272 E HN 0.640 nan 8.360 nan 0.000 0.453 273 A N 1.315 123.989 122.820 -0.242 0.000 2.015 273 A HA 0.017 4.337 4.320 0.001 0.000 0.219 273 A C 2.322 179.825 177.584 -0.135 0.000 1.163 273 A CA 1.344 53.269 52.037 -0.187 0.000 0.646 273 A CB -0.336 18.584 19.000 -0.132 0.000 0.806 273 A HN 0.274 nan 8.150 nan 0.000 0.448 274 A N -0.536 122.234 122.820 -0.084 0.000 1.970 274 A HA 0.242 4.562 4.320 0.001 0.000 0.216 274 A C 2.292 179.844 177.584 -0.054 0.000 1.170 274 A CA 1.490 53.504 52.037 -0.038 0.000 0.645 274 A CB -1.063 17.948 19.000 0.019 0.000 0.816 274 A HN 0.633 nan 8.150 nan 0.000 0.447 275 G N -0.284 108.462 108.800 -0.091 0.000 2.422 275 G HA2 -0.082 3.879 3.960 0.001 0.000 0.218 275 G HA3 -0.082 3.879 3.960 0.001 0.000 0.218 275 G C 1.294 176.104 174.900 -0.150 0.000 1.140 275 G CA 0.917 45.952 45.100 -0.109 0.000 0.775 275 G HN 0.326 nan 8.290 nan 0.000 0.545 276 L N 1.001 122.095 121.223 -0.216 0.000 2.141 276 L HA 0.020 4.361 4.340 0.001 0.000 0.209 276 L C 2.696 179.553 176.870 -0.023 0.000 1.094 276 L CA 1.282 56.052 54.840 -0.117 0.000 0.763 276 L CB -1.138 40.820 42.059 -0.167 0.000 0.908 276 L HN 0.412 nan 8.230 nan 0.000 0.437 277 E N -1.209 118.960 120.200 -0.051 0.000 2.077 277 E HA -0.177 4.173 4.350 0.001 0.000 0.193 277 E C 1.963 178.539 176.600 -0.040 0.000 0.989 277 E CA 1.666 58.045 56.400 -0.034 0.000 0.800 277 E CB -0.183 29.497 29.700 -0.032 0.000 0.746 277 E HN 0.445 nan 8.360 nan 0.000 0.452 278 T N 0.840 115.365 114.554 -0.047 0.000 2.708 278 T HA -0.143 4.208 4.350 0.001 0.000 0.266 278 T C 2.078 176.715 174.700 -0.105 0.000 1.037 278 T CA 1.790 63.850 62.100 -0.067 0.000 1.146 278 T CB -0.511 68.324 68.868 -0.055 0.000 0.865 278 T HN 0.203 nan 8.240 nan 0.000 0.435 279 T N 2.790 117.296 114.554 -0.081 0.000 2.665 279 T HA -0.110 4.240 4.350 0.001 0.000 0.268 279 T C 1.890 176.487 174.700 -0.171 0.000 1.035 279 T CA 1.061 63.093 62.100 -0.114 0.000 1.151 279 T CB -0.633 68.243 68.868 0.013 0.000 0.862 279 T HN 0.100 nan 8.240 nan 0.000 0.438 280 L N 1.420 122.617 121.223 -0.044 0.000 2.013 280 L HA -0.156 4.184 4.340 0.001 0.000 0.212 280 L C 2.292 179.028 176.870 -0.223 0.000 1.073 280 L CA 1.845 56.611 54.840 -0.123 0.000 0.753 280 L CB -0.804 41.217 42.059 -0.063 0.000 0.890 280 L HN 0.311 nan 8.230 nan 0.000 0.432 281 E N -0.531 119.580 120.200 -0.148 0.000 2.031 281 E HA -0.225 4.125 4.350 0.001 0.000 0.193 281 E C 2.249 178.770 176.600 -0.131 0.000 0.994 281 E CA 1.787 58.115 56.400 -0.120 0.000 0.800 281 E CB -0.278 29.374 29.700 -0.080 0.000 0.752 281 E HN 0.555 nan 8.360 nan 0.000 0.447 282 I N 1.006 121.474 120.570 -0.170 0.000 2.335 282 I HA -0.281 3.890 4.170 0.001 0.000 0.251 282 I C 2.289 178.308 176.117 -0.163 0.000 1.129 282 I CA 0.977 62.163 61.300 -0.190 0.000 1.402 282 I CB -0.236 37.544 38.000 -0.368 0.000 1.069 282 I HN 0.151 nan 8.210 nan 0.000 0.424 283 I N 0.562 120.999 120.570 -0.222 0.000 2.202 283 I HA -0.246 3.925 4.170 0.001 0.000 0.242 283 I C 2.353 178.409 176.117 -0.101 0.000 1.091 283 I CA 1.401 62.572 61.300 -0.214 0.000 1.368 283 I CB -0.356 37.391 38.000 -0.421 0.000 1.058 283 I HN 0.208 nan 8.210 nan 0.000 0.410 284 E N 0.415 120.548 120.200 -0.112 0.000 2.219 284 E HA -0.184 4.166 4.350 0.001 0.000 0.198 284 E C 1.777 178.391 176.600 0.023 0.000 0.998 284 E CA 1.426 57.824 56.400 -0.002 0.000 0.818 284 E CB -0.030 29.657 29.700 -0.023 0.000 0.741 284 E HN 0.373 nan 8.360 nan 0.000 0.477 285 S N -0.199 115.497 115.700 -0.007 0.000 2.540 285 S HA 0.221 4.691 4.470 0.001 0.000 0.218 285 S C 1.040 175.649 174.600 0.015 0.000 0.977 285 S CA 0.034 58.239 58.200 0.009 0.000 0.918 285 S CB 1.062 64.264 63.200 0.002 0.000 0.806 285 S HN 0.230 nan 8.310 nan 0.000 0.496 286 A N 1.572 124.398 122.820 0.011 0.000 2.728 286 A HA 0.182 4.502 4.320 0.001 0.000 0.258 286 A C 0.983 178.584 177.584 0.029 0.000 1.454 286 A CA -0.215 51.834 52.037 0.020 0.000 1.146 286 A CB -0.383 18.625 19.000 0.013 0.000 0.985 286 A HN 0.141 nan 8.150 nan 0.000 0.603 287 D N 1.424 121.841 120.400 0.029 0.000 2.149 287 D HA -0.209 4.432 4.640 0.001 0.000 0.198 287 D C 1.687 178.005 176.300 0.029 0.000 0.990 287 D CA 1.819 55.836 54.000 0.028 0.000 0.839 287 D CB -0.135 40.681 40.800 0.027 0.000 0.948 287 D HN 0.793 nan 8.370 nan 0.000 0.460 288 N N 1.265 119.983 118.700 0.030 0.000 2.018 288 N HA -0.200 4.540 4.740 0.001 0.000 0.196 288 N C 1.706 177.250 175.510 0.057 0.000 1.043 288 N CA 1.199 54.270 53.050 0.034 0.000 0.856 288 N CB -0.593 37.906 38.487 0.020 0.000 1.042 288 N HN 0.136 nan 8.380 nan 0.000 0.423 289 R N 0.003 120.536 120.500 0.055 0.000 2.075 289 R HA 0.127 4.468 4.340 0.001 0.000 0.232 289 R C 2.437 178.789 176.300 0.088 0.000 1.126 289 R CA 1.000 57.151 56.100 0.084 0.000 0.963 289 R CB -0.223 30.121 30.300 0.073 0.000 0.858 289 R HN 0.294 nan 8.270 nan 0.000 0.435 290 R N 0.681 121.209 120.500 0.047 0.000 2.083 290 R HA -0.195 4.145 4.340 0.001 0.000 0.237 290 R C 2.493 178.787 176.300 -0.009 0.000 1.137 290 R CA 1.695 57.798 56.100 0.005 0.000 0.951 290 R CB -0.318 29.974 30.300 -0.013 0.000 0.851 290 R HN 0.347 nan 8.270 nan 0.000 0.434 291 Q N 0.219 120.031 119.800 0.019 0.000 2.084 291 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 291 Q C 1.956 177.977 176.000 0.034 0.000 0.978 291 Q CA 1.982 57.794 55.803 0.015 0.000 0.844 291 Q CB -0.180 28.576 28.738 0.030 0.000 0.898 291 Q HN 0.464 nan 8.270 nan 0.000 0.426 292 H N 0.423 119.487 119.070 -0.010 0.000 2.321 292 H HA -0.141 4.415 4.556 0.001 0.000 0.300 292 H C 1.999 177.325 175.328 -0.003 0.000 1.087 292 H CA 1.788 57.835 56.048 -0.002 0.000 1.319 292 H CB -0.303 29.463 29.762 0.007 0.000 1.379 292 H HN 0.298 nan 8.280 nan 0.000 0.501 293 L N 0.755 121.955 121.223 -0.037 0.000 2.012 293 L HA -0.148 4.193 4.340 0.001 0.000 0.210 293 L C 2.019 178.809 176.870 -0.132 0.000 1.073 293 L CA 2.543 57.331 54.840 -0.086 0.000 0.748 293 L CB -1.113 40.951 42.059 0.008 0.000 0.891 293 L HN 0.489 nan 8.230 nan 0.000 0.431 294 D N -0.965 119.368 120.400 -0.112 0.000 2.123 294 D HA -0.280 4.360 4.640 0.001 0.000 0.196 294 D C 2.379 178.616 176.300 -0.105 0.000 0.992 294 D CA 1.544 55.476 54.000 -0.113 0.000 0.833 294 D CB -0.151 40.583 40.800 -0.109 0.000 0.954 294 D HN 0.341 nan 8.370 nan 0.000 0.455 295 R N -0.669 119.758 120.500 -0.122 0.000 2.080 295 R HA -0.157 4.183 4.340 0.001 0.000 0.236 295 R C 2.216 178.432 176.300 -0.141 0.000 1.137 295 R CA 1.612 57.642 56.100 -0.117 0.000 0.943 295 R CB -0.127 30.106 30.300 -0.112 0.000 0.846 295 R HN 0.233 nan 8.270 nan 0.000 0.431 296 M N 0.271 119.731 119.600 -0.232 0.000 2.080 296 M HA -0.123 4.357 4.480 0.001 0.000 0.260 296 M C 2.491 178.732 176.300 -0.098 0.000 1.068 296 M CA 1.831 57.019 55.300 -0.186 0.000 1.109 296 M CB -1.215 31.236 32.600 -0.248 0.000 1.342 296 M HN 0.328 nan 8.290 nan 0.000 0.405 297 A N 0.095 122.862 122.820 -0.089 0.000 1.883 297 A HA -0.225 4.096 4.320 0.001 0.000 0.217 297 A C 2.386 179.944 177.584 -0.044 0.000 1.186 297 A CA 2.173 54.177 52.037 -0.055 0.000 0.624 297 A CB -0.807 18.161 19.000 -0.054 0.000 0.822 297 A HN 0.490 nan 8.150 nan 0.000 0.444 298 R N -0.343 120.128 120.500 -0.048 0.000 2.070 298 R HA -0.179 4.161 4.340 0.001 0.000 0.233 298 R C 2.302 178.584 176.300 -0.031 0.000 1.137 298 R CA 2.016 58.096 56.100 -0.034 0.000 0.945 298 R CB -0.303 29.977 30.300 -0.033 0.000 0.845 298 R HN 0.525 nan 8.270 nan 0.000 0.430 299 K N 0.348 120.725 120.400 -0.038 0.000 2.044 299 K HA -0.182 4.138 4.320 0.001 0.000 0.210 299 K C 2.115 178.701 176.600 -0.024 0.000 1.049 299 K CA 1.715 57.984 56.287 -0.029 0.000 0.927 299 K CB -0.208 32.271 32.500 -0.034 0.000 0.713 299 K HN 0.235 nan 8.250 nan 0.000 0.443 300 L N 0.353 121.559 121.223 -0.028 0.000 2.056 300 L HA -0.179 4.161 4.340 0.001 0.000 0.207 300 L C 2.543 179.396 176.870 -0.028 0.000 1.078 300 L CA 1.302 56.128 54.840 -0.024 0.000 0.749 300 L CB -0.237 41.809 42.059 -0.021 0.000 0.901 300 L HN 0.269 nan 8.230 nan 0.000 0.433 301 R N -0.111 120.373 120.500 -0.027 0.000 2.080 301 R HA -0.195 4.145 4.340 0.001 0.000 0.236 301 R C 2.197 178.483 176.300 -0.024 0.000 1.137 301 R CA 1.791 57.875 56.100 -0.026 0.000 0.943 301 R CB -0.341 29.947 30.300 -0.020 0.000 0.846 301 R HN 0.369 nan 8.270 nan 0.000 0.431 302 I N -0.452 120.107 120.570 -0.019 0.000 2.163 302 I HA -0.207 3.963 4.170 0.001 0.000 0.243 302 I C 2.479 178.586 176.117 -0.017 0.000 1.085 302 I CA 1.578 62.869 61.300 -0.015 0.000 1.347 302 I CB -0.761 37.232 38.000 -0.011 0.000 1.044 302 I HN 0.362 nan 8.210 nan 0.000 0.408 303 G N 0.947 109.736 108.800 -0.018 0.000 2.422 303 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 303 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 303 G C 1.712 176.595 174.900 -0.029 0.000 1.140 303 G CA 0.391 45.480 45.100 -0.017 0.000 0.775 303 G HN 0.279 nan 8.290 nan 0.000 0.545 304 L N 0.428 121.624 121.223 -0.044 0.000 2.209 304 L HA 0.050 4.390 4.340 0.001 0.000 0.207 304 L C 3.071 179.900 176.870 -0.068 0.000 1.094 304 L CA 0.585 55.380 54.840 -0.075 0.000 0.790 304 L CB -0.176 41.821 42.059 -0.102 0.000 0.932 304 L HN 0.130 nan 8.230 nan 0.000 0.447 305 S N 0.321 115.995 115.700 -0.044 0.000 2.356 305 S HA -0.240 4.231 4.470 0.001 0.000 0.223 305 S C 1.871 176.460 174.600 -0.019 0.000 1.032 305 S CA 1.593 59.776 58.200 -0.030 0.000 1.005 305 S CB -0.350 62.839 63.200 -0.018 0.000 0.867 305 S HN 0.558 nan 8.310 nan 0.000 0.449 306 Q N 0.466 120.257 119.800 -0.015 0.000 2.439 306 Q HA -0.065 4.276 4.340 0.001 0.000 0.211 306 Q C 1.484 177.481 176.000 -0.004 0.000 0.978 306 Q CA 0.911 56.710 55.803 -0.006 0.000 0.897 306 Q CB -0.328 28.408 28.738 -0.003 0.000 0.956 306 Q HN 0.333 nan 8.270 nan 0.000 0.483 307 L N -0.216 120.998 121.223 -0.014 0.000 2.270 307 L HA 0.203 4.544 4.340 0.001 0.000 0.210 307 L C 1.669 178.541 176.870 0.004 0.000 1.104 307 L CA 1.898 56.733 54.840 -0.008 0.000 0.804 307 L CB -0.098 41.942 42.059 -0.032 0.000 0.937 307 L HN 0.564 nan 8.230 nan 0.000 0.450 308 G N -1.935 106.864 108.800 -0.003 0.000 2.260 308 G HA2 -0.176 3.784 3.960 0.001 0.000 0.179 308 G HA3 -0.176 3.784 3.960 0.001 0.000 0.179 308 G C 0.011 174.924 174.900 0.022 0.000 1.002 308 G CA -0.317 44.795 45.100 0.019 0.000 0.677 308 G HN 0.104 nan 8.290 nan 0.000 0.486 309 L N 2.858 124.065 121.223 -0.027 0.000 2.416 309 L HA 0.431 4.771 4.340 0.001 0.000 0.272 309 L C 1.119 177.977 176.870 -0.020 0.000 1.161 309 L CA 0.498 55.310 54.840 -0.048 0.000 0.845 309 L CB 0.701 42.623 42.059 -0.228 0.000 1.119 309 L HN 0.137 nan 8.230 nan 0.000 0.464 310 T N 4.763 119.328 114.554 0.019 0.000 2.829 310 T HA 0.222 4.573 4.350 0.001 0.000 0.293 310 T C 0.281 174.973 174.700 -0.013 0.000 0.970 310 T CA 0.206 62.315 62.100 0.015 0.000 1.168 310 T CB -0.009 68.882 68.868 0.038 0.000 0.911 310 T HN 0.209 nan 8.240 nan 0.000 0.535 311 I N 4.268 124.827 120.570 -0.017 0.000 2.668 311 I HA 0.250 4.421 4.170 0.001 0.000 0.276 311 I C 1.251 177.361 176.117 -0.012 0.000 1.139 311 I CA -0.382 60.901 61.300 -0.029 0.000 1.133 311 I CB 0.801 38.777 38.000 -0.041 0.000 1.327 311 I HN 0.644 nan 8.210 nan 0.000 0.520 312 R N 1.091 121.587 120.500 -0.008 0.000 2.152 312 R HA -0.060 4.280 4.340 0.001 0.000 0.232 312 R C 1.243 177.555 176.300 0.019 0.000 1.117 312 R CA 0.474 56.582 56.100 0.013 0.000 0.981 312 R CB 0.091 30.402 30.300 0.019 0.000 0.870 312 R HN 0.504 nan 8.270 nan 0.000 0.451 313 S N 0.993 116.693 115.700 0.000 0.000 2.571 313 S HA -0.128 4.342 4.470 0.001 0.000 0.298 313 S C 0.442 175.053 174.600 0.019 0.000 1.280 313 S CA 0.418 58.621 58.200 0.006 0.000 1.052 313 S CB 0.420 63.610 63.200 -0.017 0.000 0.799 313 S HN 0.305 nan 8.310 nan 0.000 0.501 314 E N 1.634 121.854 120.200 0.033 0.000 2.758 314 E HA 0.204 4.554 4.350 0.001 0.000 0.215 314 E C -0.144 176.485 176.600 0.049 0.000 0.985 314 E CA -0.237 56.186 56.400 0.038 0.000 1.102 314 E CB 0.812 30.543 29.700 0.051 0.000 1.042 314 E HN 0.659 nan 8.360 nan 0.000 0.480 315 S N -0.167 115.552 115.700 0.031 0.000 2.903 315 S HA 0.094 4.564 4.470 0.001 0.000 0.314 315 S C 0.743 175.332 174.600 -0.018 0.000 1.177 315 S CA -0.810 57.414 58.200 0.039 0.000 0.859 315 S CB 0.795 64.021 63.200 0.043 0.000 1.265 315 S HN 0.020 nan 8.310 nan 0.000 0.584 316 Q N 0.237 120.000 119.800 -0.061 0.000 2.482 316 Q HA 0.195 4.536 4.340 0.001 0.000 0.209 316 Q C 0.008 175.967 176.000 -0.068 0.000 0.961 316 Q CA 0.596 56.345 55.803 -0.089 0.000 0.945 316 Q CB -0.599 28.047 28.738 -0.152 0.000 1.012 316 Q HN 0.738 nan 8.270 nan 0.000 0.515 317 I N 1.804 122.323 120.570 -0.085 0.000 2.315 317 I HA 0.257 4.427 4.170 0.001 0.000 0.291 317 I C -0.693 175.393 176.117 -0.053 0.000 1.006 317 I CA -0.956 60.308 61.300 -0.059 0.000 1.265 317 I CB 1.003 38.928 38.000 -0.125 0.000 1.387 317 I HN -0.067 nan 8.210 nan 0.000 0.475 318 I N 5.606 126.154 120.570 -0.037 0.000 2.389 318 I HA 0.402 4.572 4.170 0.001 0.000 0.288 318 I C 0.551 176.635 176.117 -0.055 0.000 0.999 318 I CA -0.230 61.045 61.300 -0.042 0.000 1.129 318 I CB 1.800 39.783 38.000 -0.029 0.000 1.288 318 I HN 0.537 nan 8.210 nan 0.000 0.444 319 G N 7.180 115.937 108.800 -0.072 0.000 2.428 319 G HA2 0.559 4.519 3.960 0.001 0.000 0.320 319 G HA3 0.559 4.519 3.960 0.001 0.000 0.320 319 G C -0.401 174.472 174.900 -0.045 0.000 1.098 319 G CA -0.518 44.535 45.100 -0.079 0.000 0.984 319 G HN 0.492 nan 8.290 nan 0.000 0.444 320 L N 2.714 123.930 121.223 -0.012 0.000 2.325 320 L HA 0.212 4.552 4.340 0.001 0.000 0.284 320 L C 0.345 177.282 176.870 0.110 0.000 1.089 320 L CA -0.231 54.625 54.840 0.026 0.000 0.836 320 L CB 0.576 42.671 42.059 0.060 0.000 1.184 320 L HN 0.515 nan 8.230 nan 0.000 0.444 321 E N 2.363 122.637 120.200 0.123 0.000 2.070 321 E HA 0.063 4.414 4.350 0.001 0.000 0.282 321 E C 0.530 177.256 176.600 0.209 0.000 1.104 321 E CA -0.105 56.372 56.400 0.129 0.000 0.876 321 E CB 0.574 30.331 29.700 0.096 0.000 1.055 321 E HN 0.597 nan 8.360 nan 0.000 0.401 322 T N 0.416 115.037 114.554 0.110 0.000 3.214 322 T HA 0.348 4.698 4.350 0.001 0.000 0.264 322 T C 1.052 175.704 174.700 -0.079 0.000 1.012 322 T CA -0.084 61.998 62.100 -0.031 0.000 0.901 322 T CB 0.308 69.100 68.868 -0.126 0.000 1.070 322 T HN 0.601 nan 8.240 nan 0.000 0.561 323 G N 2.947 111.801 108.800 0.091 0.000 2.611 323 G HA2 -0.319 3.641 3.960 0.001 0.000 0.301 323 G HA3 -0.319 3.641 3.960 0.001 0.000 0.301 323 G C -0.226 174.710 174.900 0.061 0.000 1.233 323 G CA 0.371 45.566 45.100 0.157 0.000 0.993 323 G HN 0.984 nan 8.290 nan 0.000 0.553 324 D N 0.186 120.629 120.400 0.072 0.000 2.398 324 D HA 0.476 5.116 4.640 0.001 0.000 0.247 324 D C 1.361 177.638 176.300 -0.038 0.000 1.227 324 D CA 0.319 54.332 54.000 0.021 0.000 0.980 324 D CB 0.480 41.304 40.800 0.040 0.000 1.106 324 D HN 0.605 nan 8.370 nan 0.000 0.493 325 E N -0.710 119.458 120.200 -0.053 0.000 2.051 325 E HA -0.193 4.157 4.350 0.001 0.000 0.192 325 E C 2.068 178.613 176.600 -0.091 0.000 0.991 325 E CA 0.769 57.120 56.400 -0.081 0.000 0.799 325 E CB 0.023 29.654 29.700 -0.114 0.000 0.748 325 E HN 0.316 nan 8.360 nan 0.000 0.449 326 R N 0.876 121.329 120.500 -0.078 0.000 2.094 326 R HA -0.162 4.178 4.340 0.001 0.000 0.239 326 R C 2.067 178.311 176.300 -0.093 0.000 1.137 326 R CA 1.471 57.529 56.100 -0.070 0.000 0.943 326 R CB -1.248 29.027 30.300 -0.042 0.000 0.850 326 R HN 0.197 nan 8.270 nan 0.000 0.433 327 N N -0.015 118.611 118.700 -0.123 0.000 2.104 327 N HA -0.135 4.606 4.740 0.001 0.000 0.190 327 N C 1.444 176.780 175.510 -0.290 0.000 1.024 327 N CA 2.156 55.057 53.050 -0.249 0.000 0.853 327 N CB -0.188 38.005 38.487 -0.491 0.000 1.008 327 N HN 0.135 nan 8.380 nan 0.000 0.424 328 T N -0.000 114.421 114.554 -0.221 0.000 2.720 328 T HA -0.183 4.167 4.350 0.001 0.000 0.268 328 T C 1.564 176.153 174.700 -0.185 0.000 1.037 328 T CA 1.434 63.416 62.100 -0.195 0.000 1.144 328 T CB -0.375 68.430 68.868 -0.104 0.000 0.864 328 T HN 0.425 nan 8.240 nan 0.000 0.444 329 E N 0.964 121.079 120.200 -0.141 0.000 2.058 329 E HA -0.204 4.147 4.350 0.001 0.000 0.194 329 E C 2.156 178.672 176.600 -0.139 0.000 0.997 329 E CA 1.254 57.586 56.400 -0.114 0.000 0.801 329 E CB -0.001 29.650 29.700 -0.081 0.000 0.746 329 E HN 0.417 nan 8.360 nan 0.000 0.450 330 K N 0.030 120.343 120.400 -0.145 0.000 2.032 330 K HA -0.148 4.172 4.320 0.001 0.000 0.209 330 K C 2.235 178.599 176.600 -0.393 0.000 1.048 330 K CA 1.574 57.793 56.287 -0.113 0.000 0.927 330 K CB -0.210 32.316 32.500 0.044 0.000 0.712 330 K HN 0.052 nan 8.250 nan 0.000 0.441 331 V N 1.579 121.045 119.914 -0.746 0.000 2.252 331 V HA -0.312 3.808 4.120 0.001 0.000 0.249 331 V C 2.492 178.294 176.094 -0.487 0.000 1.056 331 V CA 2.168 63.817 62.300 -1.086 0.000 1.022 331 V CB -0.574 30.732 31.823 -0.862 0.000 0.641 331 V HN 0.365 nan 8.190 nan 0.000 0.445 332 R N -0.033 120.292 120.500 -0.291 0.000 2.081 332 R HA -0.196 4.145 4.340 0.001 0.000 0.235 332 R C 2.009 178.201 176.300 -0.180 0.000 1.131 332 R CA 2.122 58.114 56.100 -0.181 0.000 0.960 332 R CB -0.403 29.828 30.300 -0.115 0.000 0.856 332 R HN 0.510 nan 8.270 nan 0.000 0.436 333 D N -0.447 119.864 120.400 -0.149 0.000 2.117 333 D HA -0.190 4.451 4.640 0.001 0.000 0.198 333 D C 1.564 177.794 176.300 -0.116 0.000 0.982 333 D CA 1.158 55.091 54.000 -0.111 0.000 0.828 333 D CB -0.431 40.338 40.800 -0.052 0.000 0.967 333 D HN 0.291 nan 8.370 nan 0.000 0.464 334 Y N 1.069 121.244 120.300 -0.207 0.000 2.097 334 Y HA -0.241 4.309 4.550 0.001 0.000 0.282 334 Y C 2.059 177.847 175.900 -0.186 0.000 1.152 334 Y CA 1.244 59.239 58.100 -0.174 0.000 1.136 334 Y CB -0.301 38.094 38.460 -0.108 0.000 0.975 334 Y HN -0.120 nan 8.280 nan 0.000 0.498 335 L N 0.842 122.017 121.223 -0.081 0.000 2.012 335 L HA -0.230 4.110 4.340 0.001 0.000 0.210 335 L C 2.341 178.981 176.870 -0.383 0.000 1.073 335 L CA 1.938 56.683 54.840 -0.158 0.000 0.748 335 L CB -1.264 40.733 42.059 -0.103 0.000 0.891 335 L HN 0.349 nan 8.230 nan 0.000 0.431 336 E N -1.323 118.580 120.200 -0.495 0.000 2.106 336 E HA -0.154 4.196 4.350 0.001 0.000 0.192 336 E C 2.184 178.525 176.600 -0.432 0.000 0.984 336 E CA 1.244 57.168 56.400 -0.793 0.000 0.806 336 E CB -0.089 29.172 29.700 -0.733 0.000 0.750 336 E HN 0.343 nan 8.360 nan 0.000 0.458 337 S N 0.959 116.470 115.700 -0.315 0.000 2.469 337 S HA -0.041 4.429 4.470 0.001 0.000 0.238 337 S C 1.137 175.584 174.600 -0.256 0.000 0.998 337 S CA 0.588 58.648 58.200 -0.233 0.000 0.957 337 S CB -0.023 63.037 63.200 -0.234 0.000 0.764 337 S HN 0.237 nan 8.310 nan 0.000 0.514 338 N N 0.423 118.916 118.700 -0.346 0.000 2.238 338 N HA 0.201 4.941 4.740 0.001 0.000 0.222 338 N C 0.797 176.221 175.510 -0.143 0.000 1.133 338 N CA 0.516 53.402 53.050 -0.273 0.000 0.854 338 N CB 0.914 39.157 38.487 -0.406 0.000 1.041 338 N HN 0.404 nan 8.380 nan 0.000 0.510 339 G N 0.375 109.113 108.800 -0.104 0.000 2.160 339 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 339 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 339 G C -0.360 174.582 174.900 0.071 0.000 1.022 339 G CA 0.021 45.158 45.100 0.063 0.000 0.741 339 G HN 0.180 nan 8.290 nan 0.000 0.508 340 V N 0.165 120.007 119.914 -0.121 0.000 2.407 340 V HA 0.670 4.791 4.120 0.001 0.000 0.291 340 V C -0.449 175.516 176.094 -0.216 0.000 1.018 340 V CA -0.742 61.529 62.300 -0.048 0.000 0.842 340 V CB 1.402 33.204 31.823 -0.036 0.000 0.996 340 V HN 0.248 nan 8.190 nan 0.000 0.426 341 F N 3.305 123.266 119.950 0.019 0.000 2.366 341 F HA 0.723 5.250 4.527 0.001 0.000 0.366 341 F C 0.951 176.778 175.800 0.045 0.000 1.096 341 F CA -0.299 57.715 58.000 0.024 0.000 1.060 341 F CB 1.746 40.756 39.000 0.017 0.000 1.282 341 F HN 0.600 nan 8.300 nan 0.000 0.450 342 G N 0.858 109.745 108.800 0.146 0.000 2.671 342 G HA2 0.598 4.558 3.960 0.001 0.000 0.275 342 G HA3 0.598 4.558 3.960 0.001 0.000 0.275 342 G C -1.015 173.990 174.900 0.175 0.000 1.368 342 G CA -0.752 44.438 45.100 0.149 0.000 1.044 342 G HN 0.428 nan 8.290 nan 0.000 0.543 343 S N -0.916 114.912 115.700 0.213 0.000 2.473 343 S HA 0.453 4.923 4.470 0.001 0.000 0.307 343 S C -0.279 174.483 174.600 0.270 0.000 1.094 343 S CA -0.482 57.852 58.200 0.224 0.000 1.070 343 S CB 1.831 65.198 63.200 0.278 0.000 1.019 343 S HN 0.466 nan 8.310 nan 0.000 0.480 344 V N 3.873 123.871 119.914 0.141 0.000 2.521 344 V HA 0.239 4.360 4.120 0.001 0.000 0.286 344 V C -0.775 175.389 176.094 0.116 0.000 1.034 344 V CA 0.143 62.531 62.300 0.146 0.000 1.045 344 V CB -0.491 31.378 31.823 0.077 0.000 0.974 344 V HN 0.709 nan 8.190 nan 0.000 0.480 345 F N 4.947 124.933 119.950 0.060 0.000 2.388 345 F HA 0.608 5.135 4.527 0.001 0.000 0.358 345 F C 0.566 176.405 175.800 0.064 0.000 1.122 345 F CA -0.555 57.487 58.000 0.069 0.000 1.056 345 F CB 1.202 40.234 39.000 0.053 0.000 1.155 345 F HN 0.712 nan 8.300 nan 0.000 0.461 346 C N 2.311 121.714 119.300 0.172 0.000 3.235 346 C HA 0.787 5.247 4.460 0.001 0.000 0.351 346 C C 0.017 175.096 174.990 0.149 0.000 1.520 346 C CA -1.568 57.535 59.018 0.141 0.000 1.474 346 C CB 1.668 29.477 27.740 0.115 0.000 2.019 346 C HN 0.926 nan 8.230 nan 0.000 0.446 347 R N 0.698 121.278 120.500 0.134 0.000 2.638 347 R HA 0.246 4.587 4.340 0.001 0.000 0.268 347 R C -2.080 174.338 176.300 0.197 0.000 1.006 347 R CA 0.057 56.242 56.100 0.143 0.000 1.088 347 R CB -0.472 29.911 30.300 0.138 0.000 0.950 347 R HN 0.639 nan 8.270 nan 0.000 0.419 348 P HA 0.171 nan 4.420 nan 0.000 0.261 348 P C 0.377 177.710 177.300 0.055 0.000 1.352 348 P CA 0.281 63.432 63.100 0.084 0.000 0.891 348 P CB 0.740 32.476 31.700 0.061 0.000 1.383 349 A N 0.014 122.893 122.820 0.099 0.000 1.968 349 A HA 0.042 4.362 4.320 0.001 0.000 0.217 349 A C 1.382 179.044 177.584 0.130 0.000 1.169 349 A CA 1.713 53.832 52.037 0.137 0.000 0.638 349 A CB -1.000 18.156 19.000 0.260 0.000 0.812 349 A HN 0.366 nan 8.150 nan 0.000 0.446 350 T N -3.247 111.380 114.554 0.122 0.000 2.762 350 T HA 0.581 4.931 4.350 0.001 0.000 0.272 350 T C 0.122 174.855 174.700 0.055 0.000 0.982 350 T CA 0.011 62.171 62.100 0.100 0.000 1.013 350 T CB 1.126 70.060 68.868 0.110 0.000 1.309 350 T HN 0.369 nan 8.240 nan 0.000 0.572 351 S N 0.002 115.728 115.700 0.045 0.000 2.672 351 S HA 0.300 4.771 4.470 0.001 0.000 0.276 351 S C 1.376 175.991 174.600 0.026 0.000 1.207 351 S CA -0.927 57.283 58.200 0.017 0.000 1.002 351 S CB 1.183 64.379 63.200 -0.006 0.000 0.998 351 S HN 0.996 nan 8.310 nan 0.000 0.542 352 K N 1.160 121.566 120.400 0.010 0.000 2.113 352 K HA -0.164 4.156 4.320 0.001 0.000 0.208 352 K C 0.499 177.100 176.600 0.002 0.000 1.047 352 K CA 1.554 57.838 56.287 -0.004 0.000 0.928 352 K CB -0.539 31.943 32.500 -0.030 0.000 0.716 352 K HN 0.472 nan 8.250 nan 0.000 0.446 353 N N 0.873 119.582 118.700 0.014 0.000 2.270 353 N HA 0.054 4.794 4.740 0.001 0.000 0.198 353 N C -0.379 175.162 175.510 0.051 0.000 1.117 353 N CA 0.330 53.398 53.050 0.030 0.000 0.845 353 N CB 0.715 39.219 38.487 0.028 0.000 0.980 353 N HN 0.288 nan 8.380 nan 0.000 0.486 354 K N 1.095 121.524 120.400 0.049 0.000 3.253 354 K HA 0.231 4.551 4.320 0.001 0.000 0.174 354 K C -0.582 176.049 176.600 0.052 0.000 1.071 354 K CA -0.399 55.923 56.287 0.058 0.000 0.836 354 K CB 0.692 33.232 32.500 0.066 0.000 0.922 354 K HN 0.052 nan 8.250 nan 0.000 0.565 355 N N 1.476 120.206 118.700 0.050 0.000 2.444 355 N HA 0.282 5.023 4.740 0.001 0.000 0.255 355 N C -0.143 175.403 175.510 0.060 0.000 1.255 355 N CA 0.314 53.401 53.050 0.062 0.000 0.933 355 N CB 1.255 39.768 38.487 0.044 0.000 1.143 355 N HN 0.180 nan 8.380 nan 0.000 0.453 356 I N 1.259 121.884 120.570 0.092 0.000 2.647 356 I HA 0.368 4.539 4.170 0.001 0.000 0.295 356 I C -0.243 175.950 176.117 0.128 0.000 1.078 356 I CA -0.670 60.671 61.300 0.068 0.000 1.048 356 I CB 2.138 40.129 38.000 -0.016 0.000 1.239 356 I HN 0.227 nan 8.210 nan 0.000 0.421 357 I N 5.614 126.244 120.570 0.099 0.000 2.307 357 I HA 0.346 4.517 4.170 0.001 0.000 0.289 357 I C 0.156 176.331 176.117 0.097 0.000 1.021 357 I CA -0.437 60.936 61.300 0.121 0.000 1.224 357 I CB 1.022 39.073 38.000 0.085 0.000 1.376 357 I HN 0.498 nan 8.210 nan 0.000 0.470 358 R N 6.130 126.716 120.500 0.144 0.000 2.349 358 R HA 0.464 4.805 4.340 0.001 0.000 0.299 358 R C -1.367 174.992 176.300 0.097 0.000 1.027 358 R CA -0.722 55.410 56.100 0.054 0.000 0.958 358 R CB 0.931 31.190 30.300 -0.067 0.000 1.047 358 R HN 0.378 nan 8.270 nan 0.000 0.468 359 L N 3.199 124.455 121.223 0.056 0.000 2.277 359 L HA 0.298 4.639 4.340 0.001 0.000 0.284 359 L C -0.447 176.478 176.870 0.091 0.000 1.028 359 L CA 0.177 55.063 54.840 0.076 0.000 0.835 359 L CB 1.497 43.583 42.059 0.045 0.000 1.215 359 L HN 0.578 nan 8.230 nan 0.000 0.425 360 S N 4.767 120.552 115.700 0.142 0.000 2.411 360 S HA 0.543 5.014 4.470 0.001 0.000 0.294 360 S C 0.117 174.838 174.600 0.201 0.000 1.115 360 S CA -0.460 57.868 58.200 0.213 0.000 1.071 360 S CB 0.258 63.609 63.200 0.250 0.000 0.967 360 S HN 0.347 nan 8.310 nan 0.000 0.488 361 L N 4.271 125.609 121.223 0.190 0.000 2.375 361 L HA 0.478 4.819 4.340 0.001 0.000 0.271 361 L C 0.296 177.310 176.870 0.239 0.000 1.107 361 L CA -0.610 54.323 54.840 0.154 0.000 0.806 361 L CB 0.761 42.863 42.059 0.072 0.000 1.146 361 L HN 0.678 nan 8.230 nan 0.000 0.447 362 N N -1.666 117.145 118.700 0.185 0.000 2.455 362 N HA 0.229 4.970 4.740 0.001 0.000 0.278 362 N C 0.261 175.871 175.510 0.167 0.000 1.291 362 N CA -0.512 52.659 53.050 0.202 0.000 0.780 362 N CB 1.337 39.927 38.487 0.171 0.000 1.520 362 N HN 0.420 nan 8.380 nan 0.000 0.486 363 S N -1.270 114.535 115.700 0.176 0.000 2.465 363 S HA -0.157 4.314 4.470 0.001 0.000 0.241 363 S C 0.526 175.253 174.600 0.213 0.000 1.000 363 S CA 0.988 59.320 58.200 0.220 0.000 0.964 363 S CB -0.443 62.857 63.200 0.167 0.000 0.763 363 S HN 0.614 nan 8.310 nan 0.000 0.512 364 D N 1.217 121.701 120.400 0.140 0.000 2.363 364 D HA 0.140 4.781 4.640 0.001 0.000 0.220 364 D C 0.075 176.448 176.300 0.122 0.000 0.994 364 D CA 0.119 54.177 54.000 0.096 0.000 0.890 364 D CB -0.045 40.793 40.800 0.064 0.000 0.906 364 D HN 0.276 nan 8.370 nan 0.000 0.530 365 V N 2.147 122.164 119.914 0.171 0.000 2.555 365 V HA 0.067 4.187 4.120 0.001 0.000 0.286 365 V C 0.692 176.913 176.094 0.210 0.000 1.044 365 V CA -0.710 61.680 62.300 0.150 0.000 1.026 365 V CB 0.933 32.819 31.823 0.106 0.000 0.981 365 V HN 0.048 nan 8.190 nan 0.000 0.480 366 N N 3.183 121.966 118.700 0.137 0.000 2.483 366 N HA 0.128 4.868 4.740 0.001 0.000 0.269 366 N C 0.709 176.280 175.510 0.100 0.000 1.209 366 N CA -0.281 52.847 53.050 0.130 0.000 0.969 366 N CB 1.099 39.633 38.487 0.077 0.000 1.173 366 N HN 0.637 nan 8.380 nan 0.000 0.475 367 D N 0.536 120.996 120.400 0.101 0.000 2.149 367 D HA -0.177 4.464 4.640 0.001 0.000 0.198 367 D C 1.492 177.819 176.300 0.044 0.000 0.990 367 D CA 1.172 55.208 54.000 0.059 0.000 0.839 367 D CB 0.259 41.095 40.800 0.059 0.000 0.948 367 D HN 0.672 nan 8.370 nan 0.000 0.460 368 E N 0.442 120.671 120.200 0.047 0.000 2.077 368 E HA -0.242 4.109 4.350 0.001 0.000 0.193 368 E C 1.845 178.468 176.600 0.038 0.000 0.989 368 E CA 0.959 57.381 56.400 0.038 0.000 0.800 368 E CB 0.093 29.814 29.700 0.035 0.000 0.746 368 E HN 0.356 nan 8.360 nan 0.000 0.452 369 Q N -0.124 119.704 119.800 0.045 0.000 2.172 369 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 369 Q C 2.207 178.232 176.000 0.040 0.000 0.964 369 Q CA 0.754 56.585 55.803 0.046 0.000 0.855 369 Q CB 0.107 28.879 28.738 0.056 0.000 0.918 369 Q HN 0.379 nan 8.270 nan 0.000 0.444 370 I N 0.725 121.316 120.570 0.034 0.000 2.252 370 I HA -0.200 3.970 4.170 0.001 0.000 0.245 370 I C 2.293 178.422 176.117 0.020 0.000 1.102 370 I CA 1.221 62.534 61.300 0.021 0.000 1.385 370 I CB -1.326 36.678 38.000 0.007 0.000 1.064 370 I HN 0.119 nan 8.210 nan 0.000 0.414 371 A N 0.616 123.450 122.820 0.022 0.000 1.969 371 A HA -0.234 4.086 4.320 0.001 0.000 0.218 371 A C 2.322 179.921 177.584 0.026 0.000 1.169 371 A CA 1.818 53.868 52.037 0.022 0.000 0.635 371 A CB -0.395 18.618 19.000 0.022 0.000 0.810 371 A HN 0.304 nan 8.150 nan 0.000 0.445 372 K N 0.382 120.800 120.400 0.029 0.000 2.062 372 K HA 0.023 4.344 4.320 0.001 0.000 0.205 372 K C 1.566 178.187 176.600 0.035 0.000 1.051 372 K CA 1.474 57.780 56.287 0.032 0.000 0.941 372 K CB -0.531 31.989 32.500 0.032 0.000 0.719 372 K HN 0.471 nan 8.250 nan 0.000 0.440 373 I N 0.616 121.206 120.570 0.033 0.000 2.127 373 I HA -0.301 3.870 4.170 0.001 0.000 0.241 373 I C 2.132 178.267 176.117 0.031 0.000 1.075 373 I CA 1.483 62.803 61.300 0.033 0.000 1.334 373 I CB -0.364 37.652 38.000 0.028 0.000 1.040 373 I HN 0.111 nan 8.210 nan 0.000 0.405 374 I N 0.453 121.035 120.570 0.020 0.000 2.163 374 I HA -0.313 3.858 4.170 0.001 0.000 0.243 374 I C 2.666 178.804 176.117 0.034 0.000 1.085 374 I CA 1.628 62.936 61.300 0.014 0.000 1.347 374 I CB -0.597 37.407 38.000 0.007 0.000 1.044 374 I HN 0.322 nan 8.210 nan 0.000 0.408 375 E N 1.323 121.548 120.200 0.042 0.000 2.023 375 E HA -0.223 4.128 4.350 0.001 0.000 0.196 375 E C 2.344 178.998 176.600 0.090 0.000 1.003 375 E CA 2.160 58.594 56.400 0.057 0.000 0.809 375 E CB 0.012 29.741 29.700 0.047 0.000 0.755 375 E HN 0.270 nan 8.360 nan 0.000 0.449 376 V N 0.822 120.792 119.914 0.094 0.000 2.324 376 V HA -0.376 3.744 4.120 0.001 0.000 0.250 376 V C 2.620 178.870 176.094 0.259 0.000 1.060 376 V CA 1.885 64.276 62.300 0.152 0.000 1.042 376 V CB -0.632 31.244 31.823 0.088 0.000 0.650 376 V HN 0.552 nan 8.190 nan 0.000 0.450 377 C N -0.679 118.721 119.300 0.166 0.000 2.446 377 C HA -0.124 4.336 4.460 0.001 0.000 0.277 377 C C 3.290 178.361 174.990 0.136 0.000 1.275 377 C CA 1.318 60.425 59.018 0.149 0.000 1.727 377 C CB -0.904 26.835 27.740 -0.001 0.000 2.010 377 C HN 0.699 nan 8.230 nan 0.000 0.486 378 S N 1.327 117.084 115.700 0.095 0.000 2.368 378 S HA -0.244 4.227 4.470 0.001 0.000 0.226 378 S C 1.445 176.114 174.600 0.115 0.000 1.044 378 S CA 2.450 60.701 58.200 0.085 0.000 1.062 378 S CB -0.503 62.736 63.200 0.065 0.000 0.931 378 S HN 0.582 nan 8.310 nan 0.000 0.440 379 D N 1.317 121.809 120.400 0.153 0.000 2.178 379 D HA 0.054 4.694 4.640 0.001 0.000 0.201 379 D C 2.237 178.622 176.300 0.141 0.000 0.980 379 D CA 1.187 55.294 54.000 0.178 0.000 0.842 379 D CB -0.738 40.204 40.800 0.237 0.000 0.948 379 D HN 0.533 nan 8.370 nan 0.000 0.472 380 A N 0.638 123.527 122.820 0.115 0.000 1.877 380 A HA -0.140 4.181 4.320 0.001 0.000 0.216 380 A C 2.494 180.075 177.584 -0.005 0.000 1.186 380 A CA 1.054 52.972 52.037 -0.199 0.000 0.620 380 A CB -0.839 18.235 19.000 0.124 0.000 0.822 380 A HN 0.144 nan 8.150 nan 0.000 0.443 381 V N 0.996 121.016 119.914 0.178 0.000 2.469 381 V HA -0.265 3.855 4.120 0.001 0.000 0.251 381 V C 2.102 178.218 176.094 0.037 0.000 1.064 381 V CA 2.270 64.673 62.300 0.172 0.000 1.066 381 V CB -0.810 31.110 31.823 0.160 0.000 0.667 381 V HN 0.604 nan 8.190 nan 0.000 0.461 382 N N -1.717 116.998 118.700 0.025 0.000 2.387 382 N HA -0.052 4.688 4.740 0.001 0.000 0.176 382 N C 1.564 177.052 175.510 -0.036 0.000 1.022 382 N CA 0.782 53.834 53.050 0.003 0.000 0.883 382 N CB -0.457 38.053 38.487 0.038 0.000 1.019 382 N HN 0.494 nan 8.380 nan 0.000 0.435 383 Y N 1.423 121.610 120.300 -0.189 0.000 1.888 383 Y HA -0.286 4.264 4.550 0.001 0.000 0.236 383 Y C 1.512 177.236 175.900 -0.293 0.000 1.145 383 Y CA 2.558 60.514 58.100 -0.241 0.000 1.055 383 Y CB -0.701 37.526 38.460 -0.388 0.000 0.893 383 Y HN 0.312 nan 8.280 nan 0.000 0.506 384 G N -0.962 107.562 108.800 -0.460 0.000 2.186 384 G HA2 -0.209 3.752 3.960 0.001 0.000 0.130 384 G HA3 -0.209 3.752 3.960 0.001 0.000 0.130 384 G C 0.324 174.943 174.900 -0.469 0.000 1.031 384 G CA 0.365 45.193 45.100 -0.452 0.000 0.697 384 G HN 0.508 nan 8.290 nan 0.000 0.494 385 D N -0.576 119.478 120.400 -0.577 0.000 2.379 385 D HA 0.405 5.045 4.640 0.001 0.000 0.208 385 D C 0.729 176.946 176.300 -0.138 0.000 1.065 385 D CA 0.973 54.831 54.000 -0.236 0.000 0.848 385 D CB 0.224 41.148 40.800 0.207 0.000 0.949 385 D HN 0.602 nan 8.370 nan 0.000 0.509 386 F N -1.594 118.298 119.950 -0.097 0.000 3.052 386 F HA 0.472 5.000 4.527 0.001 0.000 0.323 386 F C -1.349 174.326 175.800 -0.209 0.000 1.178 386 F CA -1.760 56.099 58.000 -0.233 0.000 0.892 386 F CB 0.400 39.164 39.000 -0.393 0.000 1.416 386 F HN -0.210 nan 8.300 nan 0.000 0.488 387 Y N -0.738 119.586 120.300 0.040 0.000 2.662 387 Y HA 0.882 5.432 4.550 0.001 0.000 0.335 387 Y C -1.990 173.794 175.900 -0.193 0.000 1.066 387 Y CA -2.542 55.532 58.100 -0.043 0.000 1.116 387 Y CB 1.277 39.733 38.460 -0.007 0.000 1.308 387 Y HN 0.507 nan 8.280 nan 0.000 0.502 388 F N 0.677 120.846 119.950 0.365 0.000 2.546 388 F HA 0.703 5.230 4.527 0.001 0.000 0.320 388 F C 0.397 176.373 175.800 0.294 0.000 1.076 388 F CA -1.054 57.095 58.000 0.248 0.000 0.928 388 F CB 2.207 41.292 39.000 0.143 0.000 1.189 388 F HN 0.452 nan 8.300 nan 0.000 0.465 389 R N 0.994 121.758 120.500 0.441 0.000 2.523 389 R HA 0.976 5.317 4.340 0.001 0.000 0.229 389 R C -0.620 175.790 176.300 0.182 0.000 1.265 389 R CA -0.571 55.688 56.100 0.264 0.000 1.081 389 R CB 0.235 30.661 30.300 0.211 0.000 1.540 389 R HN 0.578 nan 8.270 nan 0.000 0.560 390 L N 0.000 121.293 121.223 0.117 0.000 2.949 390 L HA 0.000 4.340 4.340 0.001 0.000 0.249 390 L CA 0.000 nan 54.840 nan 0.000 0.813 390 L CB 0.000 nan 42.059 nan 0.000 0.961 390 L HN 0.000 nan 8.230 nan 0.000 0.502