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 3fhj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQX XXXXTIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQXXX XXXXXXXVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYXXXFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSX XXXXXXXXXX XXXXXPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N 0.883 121.365 120.400 0.137 0.000 2.237 2 K HA 0.544 4.868 4.320 0.007 0.000 0.270 2 K C -0.769 175.984 176.600 0.254 0.000 1.015 2 K CA -0.038 56.387 56.287 0.231 0.000 0.949 2 K CB 1.310 34.027 32.500 0.362 0.000 0.976 2 K HN 0.577 nan 8.250 nan 0.000 0.472 3 T N 3.475 118.141 114.554 0.187 0.000 2.795 3 T HA 0.428 4.783 4.350 0.007 0.000 0.282 3 T C -0.052 174.727 174.700 0.132 0.000 0.980 3 T CA -0.507 61.706 62.100 0.188 0.000 1.012 3 T CB 0.367 69.363 68.868 0.212 0.000 0.936 3 T HN 0.317 nan 8.240 nan 0.000 0.457 4 I N 3.147 123.769 120.570 0.086 0.000 2.474 4 I HA 0.529 4.703 4.170 0.007 0.000 0.294 4 I C -1.013 175.100 176.117 -0.007 0.000 1.005 4 I CA -0.935 60.340 61.300 -0.043 0.000 1.113 4 I CB 1.762 39.615 38.000 -0.245 0.000 1.289 4 I HN 0.526 nan 8.210 nan 0.000 0.436 5 F N 4.861 124.725 119.950 -0.143 0.000 2.518 5 F HA 0.537 5.068 4.527 0.008 0.000 0.323 5 F C -0.343 175.354 175.800 -0.171 0.000 1.129 5 F CA -0.305 57.614 58.000 -0.135 0.000 0.920 5 F CB 1.814 40.782 39.000 -0.054 0.000 1.160 5 F HN 0.329 nan 8.300 nan 0.000 0.440 6 S N 3.951 119.231 115.700 -0.700 0.000 2.707 6 S HA 0.674 5.148 4.470 0.007 0.000 0.303 6 S C -0.434 173.904 174.600 -0.437 0.000 1.132 6 S CA -0.409 57.564 58.200 -0.377 0.000 1.046 6 S CB 0.800 63.819 63.200 -0.301 0.000 1.004 6 S HN 1.053 nan 8.310 nan 0.000 0.483 7 G N 4.849 113.578 108.800 -0.117 0.000 2.319 7 G HA2 0.550 4.514 3.960 0.007 0.000 0.308 7 G HA3 0.550 4.514 3.960 0.007 0.000 0.308 7 G C -0.350 174.501 174.900 -0.082 0.000 1.117 7 G CA -0.499 44.561 45.100 -0.067 0.000 0.903 7 G HN 0.696 nan 8.290 nan 0.000 0.436 8 I N 1.954 122.429 120.570 -0.157 0.000 2.378 8 I HA 0.303 4.477 4.170 0.007 0.000 0.291 8 I C 0.245 176.282 176.117 -0.133 0.000 0.992 8 I CA -0.843 60.373 61.300 -0.139 0.000 1.154 8 I CB 1.329 39.170 38.000 -0.265 0.000 1.315 8 I HN 0.371 nan 8.210 nan 0.000 0.448 16 I N -0.417 120.170 120.570 0.028 0.000 2.916 16 I HA 0.291 4.465 4.170 0.007 0.000 0.267 16 I C 1.888 178.053 176.117 0.080 0.000 1.263 16 I CA 1.269 62.594 61.300 0.041 0.000 1.471 16 I CB -0.707 37.296 38.000 0.005 0.000 1.089 16 I HN 0.727 nan 8.210 nan 0.000 0.468 17 G N 1.472 110.304 108.800 0.055 0.000 2.453 17 G HA2 -0.108 3.856 3.960 0.007 0.000 0.215 17 G HA3 -0.108 3.856 3.960 0.007 0.000 0.215 17 G C 1.201 176.113 174.900 0.021 0.000 1.147 17 G CA 0.536 45.658 45.100 0.037 0.000 0.802 17 G HN 0.450 nan 8.290 nan 0.000 0.535 18 N N -0.473 118.243 118.700 0.026 0.000 2.207 18 N HA -0.058 4.686 4.740 0.007 0.000 0.182 18 N C 1.728 177.235 175.510 -0.006 0.000 1.020 18 N CA 0.605 53.662 53.050 0.011 0.000 0.858 18 N CB -0.405 38.098 38.487 0.027 0.000 0.991 18 N HN 0.324 nan 8.380 nan 0.000 0.427 19 Y N 1.358 121.602 120.300 -0.094 0.000 2.193 19 Y HA -0.125 4.430 4.550 0.007 0.000 0.285 19 Y C 1.532 177.353 175.900 -0.132 0.000 1.166 19 Y CA 1.476 59.500 58.100 -0.126 0.000 1.181 19 Y CB -0.152 38.244 38.460 -0.106 0.000 0.976 19 Y HN 0.065 nan 8.280 nan 0.000 0.520 20 I N -0.899 119.644 120.570 -0.046 0.000 3.419 20 I HA 0.003 4.177 4.170 0.007 0.000 0.286 20 I C 2.316 178.346 176.117 -0.146 0.000 1.268 20 I CA 0.688 61.923 61.300 -0.109 0.000 1.414 20 I CB -0.435 37.565 38.000 -0.000 0.000 1.074 20 I HN 0.283 nan 8.210 nan 0.000 0.457 21 G N 0.529 109.248 108.800 -0.135 0.000 2.508 21 G HA2 0.094 4.058 3.960 0.007 0.000 0.212 21 G HA3 0.094 4.058 3.960 0.007 0.000 0.212 21 G C 1.516 176.286 174.900 -0.216 0.000 1.206 21 G CA 0.892 45.917 45.100 -0.125 0.000 0.822 21 G HN 0.397 nan 8.290 nan 0.000 0.550 22 A N -1.129 121.523 122.820 -0.280 0.000 2.141 22 A HA 0.520 4.844 4.320 0.007 0.000 0.201 22 A C 1.948 178.880 177.584 -1.086 0.000 1.344 22 A CA 0.692 52.426 52.037 -0.504 0.000 0.971 22 A CB -0.050 18.901 19.000 -0.082 0.000 1.035 22 A HN 0.361 nan 8.150 nan 0.000 0.480 23 L N 0.452 121.317 121.223 -0.597 0.000 2.145 23 L HA 0.235 4.580 4.340 0.007 0.000 0.201 23 L C 2.131 178.655 176.870 -0.576 0.000 1.075 23 L CA 2.100 56.669 54.840 -0.452 0.000 0.773 23 L CB -0.562 41.357 42.059 -0.234 0.000 0.936 23 L HN 0.428 nan 8.230 nan 0.000 0.451 24 R N -0.789 119.232 120.500 -0.798 0.000 2.307 24 R HA -0.036 4.309 4.340 0.007 0.000 0.199 24 R C 1.215 177.194 176.300 -0.535 0.000 1.000 24 R CA 0.863 56.367 56.100 -0.992 0.000 1.023 24 R CB -0.023 29.157 30.300 -1.867 0.000 0.908 24 R HN 0.541 nan 8.270 nan 0.000 0.473 25 Q N -0.473 119.021 119.800 -0.510 0.000 2.391 25 Q HA 0.010 4.355 4.340 0.007 0.000 0.211 25 Q C 1.666 177.583 176.000 -0.138 0.000 0.908 25 Q CA 0.541 56.153 55.803 -0.318 0.000 0.920 25 Q CB -0.157 28.378 28.738 -0.338 0.000 1.056 25 Q HN 0.408 nan 8.270 nan 0.000 0.523 26 F N 1.217 121.119 119.950 -0.081 0.000 2.234 26 F HA -0.134 4.397 4.527 0.007 0.000 0.299 26 F C 2.193 177.973 175.800 -0.032 0.000 1.087 26 F CA 0.331 58.334 58.000 0.004 0.000 1.340 26 F CB -0.049 39.018 39.000 0.112 0.000 1.031 26 F HN -0.161 nan 8.300 nan 0.000 0.500 27 V N -0.170 119.778 119.914 0.057 0.000 2.982 27 V HA -0.235 3.889 4.120 0.007 0.000 0.265 27 V C 1.830 177.903 176.094 -0.036 0.000 1.122 27 V CA 1.614 63.903 62.300 -0.018 0.000 1.143 27 V CB -0.548 31.252 31.823 -0.039 0.000 0.726 27 V HN 0.384 nan 8.190 nan 0.000 0.507 28 E N -0.467 119.739 120.200 0.009 0.000 2.207 28 E HA 0.141 4.495 4.350 0.007 0.000 0.197 28 E C 2.041 178.673 176.600 0.054 0.000 0.914 28 E CA 0.170 56.594 56.400 0.040 0.000 0.914 28 E CB 0.028 29.773 29.700 0.076 0.000 0.893 28 E HN 0.458 nan 8.360 nan 0.000 0.479 29 L N 2.369 123.680 121.223 0.147 0.000 2.447 29 L HA -0.183 4.161 4.340 0.007 0.000 0.225 29 L C 2.585 179.600 176.870 0.243 0.000 1.148 29 L CA 0.932 55.938 54.840 0.277 0.000 0.808 29 L CB -0.544 41.716 42.059 0.335 0.000 0.928 29 L HN 0.196 nan 8.230 nan 0.000 0.448 30 Q N -1.058 118.767 119.800 0.043 0.000 2.500 30 Q HA -0.177 4.168 4.340 0.007 0.000 0.213 30 Q C 1.343 177.296 176.000 -0.079 0.000 0.974 30 Q CA 1.083 56.871 55.803 -0.024 0.000 0.918 30 Q CB -0.117 28.581 28.738 -0.066 0.000 0.980 30 Q HN 0.562 nan 8.270 nan 0.000 0.505 31 H N 0.376 119.515 119.070 0.115 0.000 2.582 31 H HA 0.192 4.753 4.556 0.007 0.000 0.269 31 H C 1.064 176.398 175.328 0.011 0.000 0.962 31 H CA 0.677 56.759 56.048 0.057 0.000 1.230 31 H CB 0.560 30.350 29.762 0.047 0.000 1.445 31 H HN 0.483 nan 8.280 nan 0.000 0.528 32 E N 0.021 120.276 120.200 0.091 0.000 2.102 32 E HA 0.026 4.380 4.350 0.007 0.000 0.190 32 E C -0.177 176.242 176.600 -0.302 0.000 0.971 32 E CA 0.432 56.735 56.400 -0.161 0.000 0.821 32 E CB 0.436 29.942 29.700 -0.324 0.000 0.777 32 E HN 0.268 nan 8.360 nan 0.000 0.460 33 Y N 0.157 120.480 120.300 0.038 0.000 2.596 33 Y HA 0.237 4.791 4.550 0.007 0.000 0.326 33 Y C 0.434 176.325 175.900 -0.015 0.000 1.167 33 Y CA -1.011 57.099 58.100 0.016 0.000 1.246 33 Y CB 0.592 39.057 38.460 0.008 0.000 1.347 33 Y HN -0.192 nan 8.280 nan 0.000 0.515 34 N N 1.174 119.972 118.700 0.163 0.000 2.645 34 N HA 0.256 5.000 4.740 0.007 0.000 0.233 34 N C -1.538 173.943 175.510 -0.047 0.000 1.058 34 N CA -0.224 52.845 53.050 0.032 0.000 0.942 34 N CB 0.124 38.658 38.487 0.078 0.000 1.210 34 N HN 0.494 nan 8.380 nan 0.000 0.512 35 C N 3.055 122.246 119.300 -0.183 0.000 2.463 35 C HA 0.375 4.839 4.460 0.007 0.000 0.380 35 C C -0.324 174.274 174.990 -0.653 0.000 1.264 35 C CA -0.445 58.326 59.018 -0.412 0.000 2.161 35 C CB -0.824 26.636 27.740 -0.467 0.000 2.515 35 C HN 0.560 nan 8.230 nan 0.000 0.565 36 Y N 0.939 120.803 120.300 -0.727 0.000 2.331 36 Y HA 0.516 5.071 4.550 0.008 0.000 0.334 36 Y C -0.321 174.966 175.900 -1.022 0.000 0.960 36 Y CA -0.492 57.234 58.100 -0.625 0.000 1.130 36 Y CB 0.930 39.132 38.460 -0.431 0.000 1.164 36 Y HN 0.585 nan 8.280 nan 0.000 0.458 37 F N 2.961 122.780 119.950 -0.218 0.000 2.359 37 F HA 0.377 4.908 4.527 0.007 0.000 0.369 37 F C -0.159 175.308 175.800 -0.555 0.000 1.084 37 F CA -0.808 56.960 58.000 -0.387 0.000 1.096 37 F CB 0.866 39.715 39.000 -0.252 0.000 1.335 37 F HN 0.384 nan 8.300 nan 0.000 0.457 38 C N 6.223 125.117 119.300 -0.676 0.000 2.285 38 C HA 0.583 5.047 4.460 0.007 0.000 0.335 38 C C 0.445 175.096 174.990 -0.565 0.000 1.267 38 C CA -0.820 57.644 59.018 -0.924 0.000 1.762 38 C CB -0.791 26.486 27.740 -0.773 0.000 2.365 38 C HN 0.726 nan 8.230 nan 0.000 0.527 39 I N 7.571 127.814 120.570 -0.545 0.000 2.311 39 I HA 0.080 4.255 4.170 0.007 0.000 0.297 39 I C 0.786 176.748 176.117 -0.258 0.000 1.131 39 I CA -0.036 61.055 61.300 -0.347 0.000 1.289 39 I CB 0.642 38.465 38.000 -0.296 0.000 1.446 39 I HN 0.651 nan 8.210 nan 0.000 0.524 40 V N 3.028 122.846 119.914 -0.160 0.000 2.070 40 V HA 0.020 4.144 4.120 0.007 0.000 0.239 40 V C 1.166 177.244 176.094 -0.027 0.000 1.472 40 V CA -0.278 62.002 62.300 -0.034 0.000 1.453 40 V CB -0.714 31.190 31.823 0.136 0.000 1.503 40 V HN 0.764 nan 8.190 nan 0.000 0.501 41 D N 2.011 122.363 120.400 -0.080 0.000 2.269 41 D HA -0.209 4.435 4.640 0.007 0.000 0.208 41 D C 1.656 177.920 176.300 -0.060 0.000 0.963 41 D CA 1.119 55.077 54.000 -0.070 0.000 0.864 41 D CB 0.012 40.761 40.800 -0.084 0.000 0.936 41 D HN 0.640 nan 8.370 nan 0.000 0.505 42 Q N -0.810 118.944 119.800 -0.076 0.000 2.297 42 Q HA -0.070 4.274 4.340 0.007 0.000 0.204 42 Q C 1.557 177.479 176.000 -0.129 0.000 0.962 42 Q CA 0.819 56.557 55.803 -0.108 0.000 0.879 42 Q CB -0.102 28.555 28.738 -0.136 0.000 0.947 42 Q HN 0.558 nan 8.270 nan 0.000 0.462 43 H N -0.674 118.362 119.070 -0.056 0.000 2.448 43 H HA 0.087 4.647 4.556 0.007 0.000 0.292 43 H C 1.963 177.223 175.328 -0.114 0.000 1.035 43 H CA 0.803 56.801 56.048 -0.083 0.000 1.349 43 H CB 0.273 29.979 29.762 -0.093 0.000 1.425 43 H HN 0.267 nan 8.280 nan 0.000 0.539 44 A N 1.193 124.027 122.820 0.023 0.000 1.972 44 A HA -0.140 4.185 4.320 0.007 0.000 0.219 44 A C 2.096 179.659 177.584 -0.035 0.000 1.169 44 A CA 1.517 53.541 52.037 -0.022 0.000 0.635 44 A CB -0.893 18.087 19.000 -0.033 0.000 0.810 44 A HN 0.601 nan 8.150 nan 0.000 0.446 45 I N -1.605 118.936 120.570 -0.048 0.000 3.444 45 I HA -0.024 4.151 4.170 0.007 0.000 0.287 45 I C 1.713 177.801 176.117 -0.049 0.000 1.302 45 I CA 1.289 62.549 61.300 -0.066 0.000 1.368 45 I CB -0.817 37.131 38.000 -0.086 0.000 1.048 45 I HN 0.233 nan 8.210 nan 0.000 0.487 46 T N -0.583 113.953 114.554 -0.031 0.000 3.072 46 T HA 0.101 4.456 4.350 0.007 0.000 0.266 46 T C 0.772 175.479 174.700 0.013 0.000 1.127 46 T CA 0.548 62.644 62.100 -0.007 0.000 1.107 46 T CB -0.756 68.095 68.868 -0.028 0.000 0.910 46 T HN 0.407 nan 8.240 nan 0.000 0.513 47 V N -4.425 115.496 119.914 0.012 0.000 3.102 47 V HA 0.561 4.686 4.120 0.007 0.000 0.312 47 V C -0.335 175.817 176.094 0.096 0.000 1.135 47 V CA -2.251 60.091 62.300 0.071 0.000 1.022 47 V CB 1.459 33.320 31.823 0.064 0.000 1.056 47 V HN 0.378 nan 8.190 nan 0.000 0.436 48 W N 2.352 123.651 121.300 -0.002 0.000 2.343 48 W HA 0.254 4.918 4.660 0.006 0.000 0.337 48 W C -0.609 175.910 176.519 -0.001 0.000 1.320 48 W CA 0.839 58.185 57.345 0.001 0.000 1.290 48 W CB 0.631 30.094 29.460 0.005 0.000 1.206 48 W HN 0.754 nan 8.180 nan 0.000 0.565 49 Q N 3.596 123.299 119.800 -0.161 0.000 2.340 49 Q HA 0.075 4.419 4.340 0.007 0.000 0.276 49 Q C -1.458 174.509 176.000 -0.055 0.000 1.048 49 Q CA -0.762 55.025 55.803 -0.026 0.000 0.832 49 Q CB 2.294 30.991 28.738 -0.068 0.000 1.373 49 Q HN 0.474 nan 8.270 nan 0.000 0.409 50 D N 2.385 122.831 120.400 0.077 0.000 2.347 50 D HA 0.247 4.891 4.640 0.007 0.000 0.235 50 D C -1.675 174.654 176.300 0.049 0.000 1.149 50 D CA -1.823 52.232 54.000 0.092 0.000 0.850 50 D CB 1.383 42.274 40.800 0.151 0.000 1.061 50 D HN 0.036 nan 8.370 nan 0.000 0.487 51 P HA -0.277 nan 4.420 nan 0.000 0.219 51 P C 1.113 178.437 177.300 0.039 0.000 1.158 51 P CA 1.290 64.394 63.100 0.007 0.000 0.895 51 P CB -0.052 31.653 31.700 0.008 0.000 0.792 52 H N -0.504 118.566 119.070 0.001 0.000 2.353 52 H HA -0.110 4.450 4.556 0.007 0.000 0.300 52 H C 1.813 177.147 175.328 0.010 0.000 1.090 52 H CA 1.419 57.471 56.048 0.007 0.000 1.327 52 H CB -0.020 29.752 29.762 0.015 0.000 1.383 52 H HN 0.028 nan 8.280 nan 0.000 0.508 53 E N 0.784 121.035 120.200 0.085 0.000 2.051 53 E HA -0.132 4.223 4.350 0.007 0.000 0.192 53 E C 2.503 179.082 176.600 -0.035 0.000 0.991 53 E CA 0.495 56.916 56.400 0.035 0.000 0.799 53 E CB -0.543 29.209 29.700 0.088 0.000 0.748 53 E HN 0.333 nan 8.360 nan 0.000 0.449 54 L N 1.326 122.534 121.223 -0.026 0.000 1.989 54 L HA -0.197 4.148 4.340 0.007 0.000 0.211 54 L C 2.461 179.287 176.870 -0.074 0.000 1.071 54 L CA 1.862 56.676 54.840 -0.045 0.000 0.749 54 L CB -0.555 41.477 42.059 -0.045 0.000 0.890 54 L HN -0.052 nan 8.230 nan 0.000 0.431 55 R N -0.950 119.493 120.500 -0.095 0.000 2.091 55 R HA -0.207 4.137 4.340 0.007 0.000 0.238 55 R C 2.367 178.587 176.300 -0.133 0.000 1.136 55 R CA 1.593 57.626 56.100 -0.112 0.000 0.959 55 R CB -0.444 29.782 30.300 -0.122 0.000 0.856 55 R HN 0.439 nan 8.270 nan 0.000 0.437 56 Q N 0.093 119.781 119.800 -0.186 0.000 2.046 56 Q HA -0.043 4.301 4.340 0.007 0.000 0.200 56 Q C 1.523 177.479 176.000 -0.075 0.000 0.975 56 Q CA 1.743 57.452 55.803 -0.157 0.000 0.836 56 Q CB -0.290 28.326 28.738 -0.203 0.000 0.896 56 Q HN 0.319 nan 8.270 nan 0.000 0.428 57 N N -0.176 118.489 118.700 -0.059 0.000 2.223 57 N HA -0.109 4.636 4.740 0.007 0.000 0.185 57 N C 1.694 177.177 175.510 -0.045 0.000 1.016 57 N CA 1.008 54.038 53.050 -0.033 0.000 0.863 57 N CB -0.179 38.291 38.487 -0.029 0.000 0.983 57 N HN 0.327 nan 8.380 nan 0.000 0.429 58 I N 0.721 121.252 120.570 -0.066 0.000 2.179 58 I HA -0.228 3.946 4.170 0.007 0.000 0.242 58 I C 2.498 178.570 176.117 -0.076 0.000 1.088 58 I CA 0.971 62.222 61.300 -0.081 0.000 1.357 58 I CB -0.100 37.849 38.000 -0.085 0.000 1.051 58 I HN 0.078 nan 8.210 nan 0.000 0.409 59 R N 0.493 120.954 120.500 -0.064 0.000 2.070 59 R HA -0.126 4.218 4.340 0.007 0.000 0.233 59 R C 2.526 178.807 176.300 -0.033 0.000 1.137 59 R CA 1.404 57.469 56.100 -0.058 0.000 0.945 59 R CB -0.246 30.019 30.300 -0.058 0.000 0.845 59 R HN 0.337 nan 8.270 nan 0.000 0.430 60 R N 0.428 120.934 120.500 0.010 0.000 2.094 60 R HA -0.197 4.148 4.340 0.007 0.000 0.239 60 R C 2.338 178.720 176.300 0.138 0.000 1.137 60 R CA 1.495 57.669 56.100 0.124 0.000 0.943 60 R CB -0.763 29.624 30.300 0.146 0.000 0.850 60 R HN 0.125 nan 8.270 nan 0.000 0.433 61 L N 1.027 122.274 121.223 0.041 0.000 2.013 61 L HA -0.197 4.148 4.340 0.007 0.000 0.212 61 L C 2.344 179.204 176.870 -0.017 0.000 1.073 61 L CA 2.097 56.943 54.840 0.010 0.000 0.753 61 L CB -0.895 41.111 42.059 -0.088 0.000 0.890 61 L HN 0.215 nan 8.230 nan 0.000 0.432 62 A N -0.734 122.033 122.820 -0.087 0.000 1.865 62 A HA -0.146 4.178 4.320 0.007 0.000 0.217 62 A C 2.461 179.961 177.584 -0.140 0.000 1.191 62 A CA 2.196 54.147 52.037 -0.143 0.000 0.623 62 A CB -1.272 17.634 19.000 -0.156 0.000 0.826 62 A HN 0.579 nan 8.150 nan 0.000 0.444 63 A N -0.488 122.280 122.820 -0.087 0.000 1.883 63 A HA -0.089 4.235 4.320 0.007 0.000 0.217 63 A C 2.221 179.853 177.584 0.080 0.000 1.186 63 A CA 1.588 53.575 52.037 -0.084 0.000 0.624 63 A CB -0.667 18.267 19.000 -0.111 0.000 0.822 63 A HN 0.481 nan 8.150 nan 0.000 0.444 64 L N -2.252 119.128 121.223 0.260 0.000 2.042 64 L HA -0.226 4.118 4.340 0.007 0.000 0.210 64 L C 2.577 179.516 176.870 0.115 0.000 1.076 64 L CA 1.547 56.540 54.840 0.255 0.000 0.749 64 L CB -0.471 41.690 42.059 0.171 0.000 0.893 64 L HN 0.482 nan 8.230 nan 0.000 0.432 65 Y N -0.407 119.825 120.300 -0.113 0.000 2.293 65 Y HA -0.211 4.343 4.550 0.007 0.000 0.291 65 Y C 2.297 178.049 175.900 -0.246 0.000 1.137 65 Y CA 1.207 59.184 58.100 -0.205 0.000 1.202 65 Y CB -0.203 38.080 38.460 -0.295 0.000 0.990 65 Y HN 0.083 nan 8.280 nan 0.000 0.537 66 L N -1.549 119.549 121.223 -0.208 0.000 2.072 66 L HA -0.139 4.205 4.340 0.007 0.000 0.205 66 L C 2.605 179.436 176.870 -0.065 0.000 1.079 66 L CA 0.985 55.583 54.840 -0.403 0.000 0.752 66 L CB -0.747 40.526 42.059 -1.312 0.000 0.906 66 L HN 0.138 nan 8.230 nan 0.000 0.436 67 A N -0.664 122.202 122.820 0.077 0.000 1.972 67 A HA -0.146 4.178 4.320 0.007 0.000 0.219 67 A C 2.285 179.966 177.584 0.161 0.000 1.169 67 A CA 1.505 53.728 52.037 0.310 0.000 0.635 67 A CB -0.689 18.532 19.000 0.368 0.000 0.810 67 A HN 0.215 nan 8.150 nan 0.000 0.446 68 V N -1.450 118.496 119.914 0.053 0.000 2.809 68 V HA 0.168 4.292 4.120 0.007 0.000 0.256 68 V C 1.843 177.960 176.094 0.039 0.000 1.080 68 V CA 1.778 64.095 62.300 0.027 0.000 1.102 68 V CB 0.068 31.866 31.823 -0.041 0.000 0.705 68 V HN 1.004 nan 8.190 nan 0.000 0.475 69 G N -0.875 107.938 108.800 0.023 0.000 2.370 69 G HA2 -0.120 3.845 3.960 0.007 0.000 0.174 69 G HA3 -0.120 3.845 3.960 0.007 0.000 0.174 69 G C 0.025 174.919 174.900 -0.009 0.000 1.002 69 G CA -0.411 44.713 45.100 0.039 0.000 0.730 69 G HN 0.210 nan 8.290 nan 0.000 0.497 70 I N 2.505 123.015 120.570 -0.099 0.000 2.664 70 I HA 0.142 4.316 4.170 0.007 0.000 0.284 70 I C 0.027 176.113 176.117 -0.051 0.000 1.154 70 I CA -0.098 61.112 61.300 -0.150 0.000 1.402 70 I CB 0.499 38.305 38.000 -0.323 0.000 1.395 70 I HN 0.089 nan 8.210 nan 0.000 0.545 71 D N 10.616 131.021 120.400 0.007 0.000 2.365 71 D HA 0.186 4.830 4.640 0.007 0.000 0.237 71 D C -1.352 174.979 176.300 0.053 0.000 1.190 71 D CA -2.108 51.931 54.000 0.066 0.000 0.867 71 D CB 1.352 42.225 40.800 0.121 0.000 1.050 71 D HN 0.271 nan 8.370 nan 0.000 0.491 72 P HA -0.131 nan 4.420 nan 0.000 0.225 72 P C 0.980 178.306 177.300 0.042 0.000 1.148 72 P CA 1.022 64.138 63.100 0.027 0.000 0.779 72 P CB 0.041 31.751 31.700 0.017 0.000 0.780 73 T N -5.120 109.472 114.554 0.063 0.000 3.051 73 T HA 0.066 4.420 4.350 0.007 0.000 0.255 73 T C 1.942 176.672 174.700 0.051 0.000 1.085 73 T CA 0.442 62.576 62.100 0.056 0.000 1.109 73 T CB -0.151 68.759 68.868 0.070 0.000 0.921 73 T HN -0.056 nan 8.240 nan 0.000 0.488 74 Q N 1.343 121.184 119.800 0.067 0.000 2.287 74 Q HA 0.577 4.921 4.340 0.007 0.000 0.201 74 Q C 0.891 176.901 176.000 0.017 0.000 0.946 74 Q CA 0.791 56.637 55.803 0.071 0.000 0.868 74 Q CB 0.225 29.040 28.738 0.128 0.000 0.967 74 Q HN 0.706 nan 8.270 nan 0.000 0.516 75 A N -0.774 122.067 122.820 0.034 0.000 2.288 75 A HA 0.708 5.033 4.320 0.007 0.000 0.328 75 A C -0.759 176.803 177.584 -0.036 0.000 1.123 75 A CA -0.494 51.553 52.037 0.016 0.000 0.861 75 A CB 1.222 20.401 19.000 0.299 0.000 1.272 75 A HN 0.124 nan 8.150 nan 0.000 0.490 76 T N 1.553 116.017 114.554 -0.150 0.000 2.821 76 T HA 0.454 4.808 4.350 0.007 0.000 0.307 76 T C -0.800 174.002 174.700 0.170 0.000 1.034 76 T CA 0.004 62.041 62.100 -0.105 0.000 0.953 76 T CB 0.240 68.865 68.868 -0.405 0.000 0.968 76 T HN 0.474 nan 8.240 nan 0.000 0.462 77 L N 6.467 127.804 121.223 0.190 0.000 2.280 77 L HA 0.796 5.141 4.340 0.007 0.000 0.287 77 L C -1.106 175.907 176.870 0.238 0.000 1.023 77 L CA -0.554 54.394 54.840 0.180 0.000 0.819 77 L CB -0.041 42.032 42.059 0.024 0.000 1.212 77 L HN 0.599 nan 8.230 nan 0.000 0.420 78 F N 3.500 123.418 119.950 -0.054 0.000 2.711 78 F HA 0.687 5.218 4.527 0.007 0.000 0.313 78 F C -1.342 174.416 175.800 -0.069 0.000 1.141 78 F CA -1.595 56.380 58.000 -0.043 0.000 0.941 78 F CB 0.788 39.794 39.000 0.010 0.000 1.349 78 F HN 0.163 nan 8.300 nan 0.000 0.464 79 I N 2.543 123.075 120.570 -0.063 0.000 2.315 79 I HA 0.223 4.397 4.170 0.007 0.000 0.291 79 I C 1.333 177.368 176.117 -0.137 0.000 1.006 79 I CA -0.377 60.816 61.300 -0.177 0.000 1.265 79 I CB 1.594 39.546 38.000 -0.080 0.000 1.387 79 I HN 0.886 nan 8.210 nan 0.000 0.475 80 Q N 3.870 123.483 119.800 -0.312 0.000 2.047 80 Q HA -0.307 4.037 4.340 0.007 0.000 0.211 80 Q C 2.122 178.036 176.000 -0.143 0.000 1.005 80 Q CA 3.078 58.696 55.803 -0.309 0.000 0.866 80 Q CB 0.033 28.599 28.738 -0.286 0.000 0.938 80 Q HN 0.893 nan 8.270 nan 0.000 0.414 81 S N -0.263 115.385 115.700 -0.087 0.000 2.440 81 S HA -0.172 4.302 4.470 0.007 0.000 0.238 81 S C 1.294 175.904 174.600 0.016 0.000 1.010 81 S CA 1.435 59.614 58.200 -0.034 0.000 0.972 81 S CB -0.318 62.857 63.200 -0.042 0.000 0.774 81 S HN 0.467 nan 8.310 nan 0.000 0.501 82 E N 0.563 120.790 120.200 0.045 0.000 2.511 82 E HA 0.094 4.448 4.350 0.007 0.000 0.196 82 E C -0.513 176.159 176.600 0.121 0.000 1.066 82 E CA 0.241 56.688 56.400 0.079 0.000 0.871 82 E CB 0.155 29.909 29.700 0.090 0.000 0.863 82 E HN 0.381 nan 8.360 nan 0.000 0.520 83 V N 2.371 122.383 119.914 0.163 0.000 2.289 83 V HA 0.104 4.228 4.120 0.007 0.000 0.272 83 V C -1.915 174.313 176.094 0.223 0.000 1.026 83 V CA -1.238 61.198 62.300 0.225 0.000 0.807 83 V CB 1.366 33.425 31.823 0.394 0.000 1.044 83 V HN -0.075 nan 8.190 nan 0.000 0.443 84 P HA -0.187 nan 4.420 nan 0.000 0.218 84 P C 1.683 179.046 177.300 0.105 0.000 1.146 84 P CA 1.580 64.737 63.100 0.095 0.000 0.813 84 P CB 0.333 32.063 31.700 0.050 0.000 0.778 85 A N -0.803 122.081 122.820 0.107 0.000 1.986 85 A HA -0.277 4.047 4.320 0.007 0.000 0.220 85 A C 1.883 179.468 177.584 0.001 0.000 1.171 85 A CA 1.865 53.912 52.037 0.018 0.000 0.640 85 A CB -1.670 17.290 19.000 -0.067 0.000 0.811 85 A HN 0.242 nan 8.150 nan 0.000 0.451 86 H N -0.423 118.660 119.070 0.022 0.000 2.353 86 H HA 0.039 4.599 4.556 0.007 0.000 0.300 86 H C 2.442 177.774 175.328 0.008 0.000 1.090 86 H CA 1.788 57.850 56.048 0.024 0.000 1.327 86 H CB -0.231 29.583 29.762 0.087 0.000 1.383 86 H HN 0.523 nan 8.280 nan 0.000 0.508 87 A N 0.513 123.418 122.820 0.141 0.000 1.929 87 A HA -0.173 4.152 4.320 0.007 0.000 0.216 87 A C 2.147 179.786 177.584 0.091 0.000 1.176 87 A CA 1.369 53.457 52.037 0.085 0.000 0.628 87 A CB -0.302 18.729 19.000 0.051 0.000 0.816 87 A HN 0.460 nan 8.150 nan 0.000 0.444 88 Q N -0.477 119.364 119.800 0.069 0.000 2.016 88 Q HA -0.070 4.274 4.340 0.007 0.000 0.200 88 Q C 2.429 178.480 176.000 0.085 0.000 0.978 88 Q CA 1.447 57.297 55.803 0.078 0.000 0.833 88 Q CB -0.383 28.375 28.738 0.034 0.000 0.895 88 Q HN 0.648 nan 8.270 nan 0.000 0.427 89 A N 1.096 123.918 122.820 0.005 0.000 1.930 89 A HA -0.076 4.248 4.320 0.007 0.000 0.217 89 A C 2.294 179.856 177.584 -0.036 0.000 1.175 89 A CA 1.450 53.459 52.037 -0.048 0.000 0.627 89 A CB -0.732 18.186 19.000 -0.136 0.000 0.815 89 A HN 0.390 nan 8.150 nan 0.000 0.443 90 A N -1.075 121.749 122.820 0.006 0.000 1.933 90 A HA -0.191 4.133 4.320 0.007 0.000 0.218 90 A C 2.101 179.724 177.584 0.065 0.000 1.175 90 A CA 1.353 53.400 52.037 0.016 0.000 0.628 90 A CB -0.863 18.165 19.000 0.047 0.000 0.814 90 A HN 0.890 nan 8.150 nan 0.000 0.444 91 W N 0.119 121.395 121.300 -0.040 0.000 2.381 91 W HA -0.147 4.514 4.660 0.002 0.000 0.301 91 W C 1.964 178.471 176.519 -0.021 0.000 1.205 91 W CA 1.631 58.960 57.345 -0.027 0.000 1.285 91 W CB -0.278 29.170 29.460 -0.019 0.000 1.133 91 W HN 0.321 nan 8.180 nan 0.000 0.521 92 M N 0.641 120.169 119.600 -0.119 0.000 2.159 92 M HA -0.250 4.234 4.480 0.007 0.000 0.263 92 M C 2.186 178.359 176.300 -0.212 0.000 1.063 92 M CA 1.549 56.733 55.300 -0.193 0.000 1.110 92 M CB -0.624 31.964 32.600 -0.020 0.000 1.374 92 M HN -0.008 nan 8.290 nan 0.000 0.411 93 L N -0.785 120.328 121.223 -0.183 0.000 2.217 93 L HA -0.170 4.175 4.340 0.007 0.000 0.211 93 L C 2.364 179.097 176.870 -0.228 0.000 1.107 93 L CA 0.948 55.675 54.840 -0.189 0.000 0.783 93 L CB -0.486 41.450 42.059 -0.206 0.000 0.919 93 L HN 0.385 nan 8.230 nan 0.000 0.442 94 Q N -0.972 118.659 119.800 -0.282 0.000 2.291 94 Q HA -0.176 4.169 4.340 0.007 0.000 0.205 94 Q C 2.254 178.019 176.000 -0.392 0.000 0.970 94 Q CA 1.149 56.771 55.803 -0.303 0.000 0.876 94 Q CB 0.021 28.584 28.738 -0.291 0.000 0.935 94 Q HN 0.567 nan 8.270 nan 0.000 0.455 95 C N -0.394 118.610 119.300 -0.493 0.000 2.514 95 C HA 0.049 4.513 4.460 0.007 0.000 0.271 95 C C 2.200 177.055 174.990 -0.225 0.000 1.399 95 C CA -0.004 58.772 59.018 -0.404 0.000 1.765 95 C CB -0.696 26.766 27.740 -0.463 0.000 1.893 95 C HN 0.624 nan 8.230 nan 0.000 0.531 96 I N -2.618 117.825 120.570 -0.211 0.000 4.070 96 I HA 0.277 4.451 4.170 0.007 0.000 0.328 96 I C 0.614 176.503 176.117 -0.380 0.000 1.298 96 I CA 0.327 61.504 61.300 -0.205 0.000 1.173 96 I CB -0.031 37.922 38.000 -0.077 0.000 1.051 96 I HN -0.024 nan 8.210 nan 0.000 0.409 97 V N 1.730 121.449 119.914 -0.325 0.000 2.785 97 V HA 0.289 4.413 4.120 0.007 0.000 0.300 97 V C -0.695 175.226 176.094 -0.289 0.000 1.062 97 V CA -0.266 61.823 62.300 -0.351 0.000 1.029 97 V CB 0.995 32.693 31.823 -0.207 0.000 1.024 97 V HN 0.201 nan 8.190 nan 0.000 0.477 98 Y N 5.246 125.514 120.300 -0.054 0.000 2.334 98 Y HA 0.442 4.996 4.550 0.007 0.000 0.328 98 Y C 1.296 177.172 175.900 -0.040 0.000 1.130 98 Y CA -1.223 56.851 58.100 -0.044 0.000 1.163 98 Y CB 0.917 39.356 38.460 -0.035 0.000 1.207 98 Y HN 0.473 nan 8.280 nan 0.000 0.471 99 I N 1.040 121.694 120.570 0.140 0.000 2.194 99 I HA -0.269 3.905 4.170 0.007 0.000 0.246 99 I C 2.180 178.331 176.117 0.058 0.000 1.093 99 I CA 1.795 63.135 61.300 0.067 0.000 1.355 99 I CB -1.091 36.939 38.000 0.049 0.000 1.046 99 I HN 0.895 nan 8.210 nan 0.000 0.413 100 G N 1.114 109.955 108.800 0.069 0.000 2.446 100 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 100 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 100 G C 1.524 176.452 174.900 0.047 0.000 1.168 100 G CA 0.719 45.845 45.100 0.043 0.000 0.771 100 G HN 0.491 nan 8.290 nan 0.000 0.551 101 E N 0.105 120.351 120.200 0.077 0.000 2.085 101 E HA -0.071 4.283 4.350 0.007 0.000 0.194 101 E C 2.576 179.182 176.600 0.010 0.000 0.994 101 E CA 0.646 57.073 56.400 0.045 0.000 0.801 101 E CB -0.213 29.515 29.700 0.047 0.000 0.743 101 E HN 0.403 nan 8.360 nan 0.000 0.453 102 L N 0.757 121.983 121.223 0.004 0.000 2.056 102 L HA -0.159 4.185 4.340 0.007 0.000 0.207 102 L C 2.353 179.220 176.870 -0.005 0.000 1.078 102 L CA 1.149 55.977 54.840 -0.020 0.000 0.749 102 L CB -0.304 41.740 42.059 -0.025 0.000 0.901 102 L HN 0.116 nan 8.230 nan 0.000 0.433 103 E N 0.003 120.210 120.200 0.011 0.000 2.106 103 E HA -0.183 4.171 4.350 0.007 0.000 0.192 103 E C 2.251 178.859 176.600 0.012 0.000 0.984 103 E CA 0.757 57.166 56.400 0.016 0.000 0.806 103 E CB 0.044 29.755 29.700 0.019 0.000 0.750 103 E HN 0.372 nan 8.360 nan 0.000 0.458 104 R N -0.009 120.495 120.500 0.008 0.000 2.241 104 R HA -0.044 4.300 4.340 0.007 0.000 0.224 104 R C 0.593 176.889 176.300 -0.006 0.000 1.101 104 R CA 0.149 56.250 56.100 0.002 0.000 0.995 104 R CB -0.240 30.061 30.300 0.002 0.000 0.870 104 R HN 0.119 nan 8.270 nan 0.000 0.463 105 M N 0.412 120.007 119.600 -0.008 0.000 2.245 105 M HA -0.096 4.388 4.480 0.007 0.000 0.335 105 M C 1.280 177.577 176.300 -0.005 0.000 1.155 105 M CA 0.898 56.186 55.300 -0.020 0.000 1.055 105 M CB 0.976 33.574 32.600 -0.003 0.000 1.670 105 M HN -0.038 nan 8.290 nan 0.000 0.447 106 T N 1.704 116.242 114.554 -0.027 0.000 2.588 106 T HA -0.108 4.247 4.350 0.007 0.000 0.261 106 T C 0.559 175.277 174.700 0.030 0.000 1.069 106 T CA 0.896 62.991 62.100 -0.008 0.000 1.172 106 T CB -0.142 68.708 68.868 -0.030 0.000 0.863 106 T HN 0.644 nan 8.240 nan 0.000 0.408 119 S N 3.702 119.453 115.700 0.085 0.000 2.544 119 S HA 0.376 4.851 4.470 0.007 0.000 0.290 119 S C 1.653 176.303 174.600 0.083 0.000 1.276 119 S CA 0.440 58.686 58.200 0.077 0.000 1.075 119 S CB 1.526 64.769 63.200 0.071 0.000 0.849 119 S HN 2.000 nan 8.310 nan 0.000 0.494 120 A N 4.601 127.465 122.820 0.074 0.000 2.093 120 A HA -0.012 4.312 4.320 0.007 0.000 0.222 120 A C 2.215 179.860 177.584 0.103 0.000 1.162 120 A CA 1.904 53.990 52.037 0.081 0.000 0.655 120 A CB -1.624 17.418 19.000 0.071 0.000 0.805 120 A HN 1.278 nan 8.150 nan 0.000 0.461 121 G N -0.701 108.160 108.800 0.102 0.000 2.432 121 G HA2 -0.114 3.851 3.960 0.007 0.000 0.219 121 G HA3 -0.114 3.851 3.960 0.007 0.000 0.219 121 G C 1.221 176.262 174.900 0.235 0.000 1.135 121 G CA 0.918 46.097 45.100 0.132 0.000 0.767 121 G HN 0.380 nan 8.290 nan 0.000 0.550 122 L N -0.199 121.149 121.223 0.209 0.000 2.362 122 L HA 0.171 4.515 4.340 0.007 0.000 0.219 122 L C 2.406 179.489 176.870 0.355 0.000 1.134 122 L CA 1.050 56.067 54.840 0.296 0.000 0.807 122 L CB -0.334 41.832 42.059 0.178 0.000 0.927 122 L HN 0.346 nan 8.230 nan 0.000 0.447 123 L N -1.561 119.783 121.223 0.201 0.000 2.537 123 L HA 0.064 4.408 4.340 0.007 0.000 0.224 123 L C 1.910 178.788 176.870 0.013 0.000 1.065 123 L CA 0.957 55.852 54.840 0.091 0.000 0.860 123 L CB -0.029 42.073 42.059 0.071 0.000 1.086 123 L HN 0.239 nan 8.230 nan 0.000 0.482 124 T N -3.378 111.216 114.554 0.067 0.000 3.105 124 T HA 0.012 4.366 4.350 0.007 0.000 0.253 124 T C 1.551 176.275 174.700 0.040 0.000 1.047 124 T CA 0.367 62.486 62.100 0.031 0.000 0.944 124 T CB -0.645 68.265 68.868 0.070 0.000 1.016 124 T HN 0.516 nan 8.240 nan 0.000 0.544 125 Y N 1.240 121.571 120.300 0.053 0.000 2.373 125 Y HA 0.325 4.879 4.550 0.007 0.000 0.293 125 Y C -1.245 174.708 175.900 0.088 0.000 1.129 125 Y CA -0.491 57.656 58.100 0.078 0.000 1.226 125 Y CB -1.640 36.916 38.460 0.159 0.000 1.000 125 Y HN 0.169 nan 8.280 nan 0.000 0.549 126 P HA -0.084 nan 4.420 nan 0.000 0.215 126 P C -1.237 175.982 177.300 -0.136 0.000 1.153 126 P CA 2.173 65.035 63.100 -0.397 0.000 0.853 126 P CB -1.050 30.430 31.700 -0.366 0.000 0.788 127 P HA -0.108 nan 4.420 nan 0.000 0.220 127 P C 1.550 178.821 177.300 -0.049 0.000 1.148 127 P CA 0.799 63.843 63.100 -0.092 0.000 0.803 127 P CB -0.362 31.284 31.700 -0.090 0.000 0.782 128 L N -1.174 120.063 121.223 0.024 0.000 2.131 128 L HA 0.027 4.371 4.340 0.007 0.000 0.206 128 L C 2.248 179.208 176.870 0.149 0.000 1.087 128 L CA 1.666 56.535 54.840 0.049 0.000 0.767 128 L CB -1.089 40.943 42.059 -0.045 0.000 0.917 128 L HN -0.118 nan 8.230 nan 0.000 0.441 129 M N -0.915 118.835 119.600 0.251 0.000 2.175 129 M HA -0.119 4.365 4.480 0.007 0.000 0.264 129 M C 2.076 178.376 176.300 -0.000 0.000 1.063 129 M CA 1.835 57.246 55.300 0.184 0.000 1.119 129 M CB -0.139 32.475 32.600 0.023 0.000 1.377 129 M HN 0.306 nan 8.290 nan 0.000 0.415 130 A N 0.355 123.136 122.820 -0.065 0.000 1.930 130 A HA -0.003 4.322 4.320 0.007 0.000 0.217 130 A C 2.318 179.769 177.584 -0.221 0.000 1.175 130 A CA 1.748 53.692 52.037 -0.155 0.000 0.627 130 A CB -1.134 17.755 19.000 -0.186 0.000 0.815 130 A HN 0.666 nan 8.150 nan 0.000 0.443 131 A N 0.194 122.904 122.820 -0.183 0.000 1.898 131 A HA -0.162 4.162 4.320 0.007 0.000 0.216 131 A C 1.732 179.135 177.584 -0.301 0.000 1.181 131 A CA 1.829 53.726 52.037 -0.232 0.000 0.620 131 A CB -0.610 18.297 19.000 -0.156 0.000 0.819 131 A HN 0.449 nan 8.150 nan 0.000 0.442 132 D N 0.249 120.551 120.400 -0.164 0.000 2.116 132 D HA -0.173 4.471 4.640 0.007 0.000 0.193 132 D C 1.814 177.616 176.300 -0.830 0.000 0.998 132 D CA 1.569 55.447 54.000 -0.203 0.000 0.836 132 D CB -0.348 40.509 40.800 0.096 0.000 0.951 132 D HN 0.567 nan 8.370 nan 0.000 0.449 133 I N 0.281 120.464 120.570 -0.644 0.000 2.130 133 I HA -0.183 3.991 4.170 0.007 0.000 0.234 133 I C 2.488 178.393 176.117 -0.353 0.000 1.067 133 I CA 0.533 61.483 61.300 -0.584 0.000 1.339 133 I CB -0.331 37.505 38.000 -0.274 0.000 1.073 133 I HN -0.075 nan 8.210 nan 0.000 0.405 134 L N 0.522 121.585 121.223 -0.267 0.000 2.129 134 L HA -0.259 4.085 4.340 0.007 0.000 0.212 134 L C 2.593 179.410 176.870 -0.088 0.000 1.087 134 L CA 1.257 56.031 54.840 -0.110 0.000 0.757 134 L CB -0.697 41.184 42.059 -0.298 0.000 0.896 134 L HN 0.342 nan 8.230 nan 0.000 0.434 135 L N -1.179 119.836 121.223 -0.346 0.000 2.129 135 L HA -0.248 4.097 4.340 0.007 0.000 0.212 135 L C 1.504 177.904 176.870 -0.785 0.000 1.087 135 L CA 1.529 55.992 54.840 -0.629 0.000 0.757 135 L CB -0.288 41.161 42.059 -1.016 0.000 0.896 135 L HN 0.310 nan 8.230 nan 0.000 0.434 136 Y N -1.490 118.625 120.300 -0.310 0.000 2.607 136 Y HA 0.180 4.734 4.550 0.007 0.000 0.266 136 Y C 0.723 176.524 175.900 -0.165 0.000 1.178 136 Y CA -0.604 57.311 58.100 -0.308 0.000 1.226 136 Y CB -0.544 37.549 38.460 -0.612 0.000 1.144 136 Y HN 0.128 nan 8.280 nan 0.000 0.528 137 N N 0.159 118.833 118.700 -0.043 0.000 2.708 137 N HA -0.207 4.538 4.740 0.007 0.000 0.249 137 N C 0.144 175.683 175.510 0.048 0.000 1.097 137 N CA 1.096 54.148 53.050 0.002 0.000 0.710 137 N CB -0.828 37.653 38.487 -0.010 0.000 1.032 137 N HN 0.463 nan 8.380 nan 0.000 0.551 138 T N -2.831 111.753 114.554 0.050 0.000 2.937 138 T HA 0.006 4.361 4.350 0.007 0.000 0.316 138 T C 0.793 175.532 174.700 0.065 0.000 1.079 138 T CA 0.242 62.392 62.100 0.083 0.000 1.131 138 T CB 0.784 69.715 68.868 0.106 0.000 1.000 138 T HN 0.112 nan 8.240 nan 0.000 0.549 139 D N 1.941 122.386 120.400 0.076 0.000 2.379 139 D HA 0.251 4.895 4.640 0.007 0.000 0.218 139 D C 0.494 176.822 176.300 0.046 0.000 1.006 139 D CA 0.279 54.317 54.000 0.064 0.000 0.893 139 D CB 0.765 41.615 40.800 0.083 0.000 1.019 139 D HN 0.498 nan 8.370 nan 0.000 0.503 140 I N 1.284 121.875 120.570 0.035 0.000 2.647 140 I HA 0.206 4.380 4.170 0.007 0.000 0.295 140 I C -1.570 174.555 176.117 0.013 0.000 1.078 140 I CA -0.746 60.559 61.300 0.007 0.000 1.048 140 I CB 2.878 40.851 38.000 -0.046 0.000 1.239 140 I HN -0.383 nan 8.210 nan 0.000 0.421 141 V N 7.874 127.805 119.914 0.027 0.000 2.409 141 V HA 0.338 4.462 4.120 0.007 0.000 0.290 141 V C -2.308 173.820 176.094 0.057 0.000 1.017 141 V CA -1.390 60.941 62.300 0.052 0.000 0.841 141 V CB 1.555 33.426 31.823 0.080 0.000 1.003 141 V HN 0.547 nan 8.190 nan 0.000 0.426 142 P HA 0.190 nan 4.420 nan 0.000 0.263 142 P C -0.516 176.873 177.300 0.150 0.000 1.601 142 P CA 0.255 63.445 63.100 0.151 0.000 1.161 142 P CB 0.631 32.529 31.700 0.330 0.000 1.730 143 V N 0.686 120.662 119.914 0.104 0.000 3.040 143 V HA 0.913 5.037 4.120 0.007 0.000 0.312 143 V C 0.462 176.596 176.094 0.067 0.000 1.115 143 V CA -0.943 61.412 62.300 0.091 0.000 0.998 143 V CB 1.636 33.513 31.823 0.089 0.000 1.042 143 V HN 0.386 nan 8.190 nan 0.000 0.433 144 G N 0.180 109.015 108.800 0.058 0.000 2.508 144 G HA2 0.379 4.343 3.960 0.007 0.000 0.278 144 G HA3 0.379 4.343 3.960 0.007 0.000 0.278 144 G C 0.348 175.267 174.900 0.032 0.000 1.389 144 G CA -0.131 44.992 45.100 0.039 0.000 1.050 144 G HN 0.813 nan 8.290 nan 0.000 0.522 145 E N 0.351 120.562 120.200 0.020 0.000 2.274 145 E HA -0.107 4.247 4.350 0.007 0.000 0.194 145 E C 2.058 178.659 176.600 0.002 0.000 0.996 145 E CA 0.956 57.361 56.400 0.009 0.000 0.840 145 E CB -0.003 29.699 29.700 0.004 0.000 0.772 145 E HN 0.631 nan 8.360 nan 0.000 0.491 146 D N 0.471 120.877 120.400 0.010 0.000 2.309 146 D HA -0.175 4.470 4.640 0.007 0.000 0.212 146 D C 1.243 177.543 176.300 0.001 0.000 0.968 146 D CA 0.723 54.726 54.000 0.005 0.000 0.882 146 D CB -0.074 40.741 40.800 0.024 0.000 0.918 146 D HN 0.131 nan 8.370 nan 0.000 0.503 147 Q N 0.108 119.929 119.800 0.035 0.000 2.247 147 Q HA 0.097 4.441 4.340 0.007 0.000 0.211 147 Q C 1.807 177.828 176.000 0.035 0.000 0.861 147 Q CA -0.124 55.728 55.803 0.083 0.000 0.949 147 Q CB 0.753 29.577 28.738 0.144 0.000 1.115 147 Q HN 0.431 nan 8.270 nan 0.000 0.507 148 K N 1.572 121.968 120.400 -0.006 0.000 2.020 148 K HA -0.254 4.071 4.320 0.007 0.000 0.212 148 K C 1.871 178.454 176.600 -0.029 0.000 1.050 148 K CA 1.707 57.989 56.287 -0.009 0.000 0.929 148 K CB 0.147 32.637 32.500 -0.016 0.000 0.714 148 K HN 0.133 nan 8.250 nan 0.000 0.443 149 Q N -0.622 119.122 119.800 -0.094 0.000 2.096 149 Q HA -0.205 4.139 4.340 0.007 0.000 0.204 149 Q C 2.118 178.077 176.000 -0.069 0.000 0.982 149 Q CA 1.596 57.330 55.803 -0.115 0.000 0.850 149 Q CB -0.012 28.611 28.738 -0.193 0.000 0.901 149 Q HN 0.494 nan 8.270 nan 0.000 0.422 150 H N -0.053 119.011 119.070 -0.009 0.000 2.321 150 H HA -0.127 4.433 4.556 0.006 0.000 0.300 150 H C 2.072 177.384 175.328 -0.027 0.000 1.087 150 H CA 1.316 57.352 56.048 -0.020 0.000 1.319 150 H CB -0.123 29.646 29.762 0.010 0.000 1.379 150 H HN 0.275 nan 8.280 nan 0.000 0.501 151 I N 1.292 121.929 120.570 0.112 0.000 2.286 151 I HA -0.192 3.982 4.170 0.007 0.000 0.248 151 I C 2.146 178.272 176.117 0.016 0.000 1.115 151 I CA 1.039 62.369 61.300 0.050 0.000 1.392 151 I CB -0.904 37.122 38.000 0.044 0.000 1.065 151 I HN 0.315 nan 8.210 nan 0.000 0.418 152 E N 0.408 120.615 120.200 0.011 0.000 2.110 152 E HA -0.234 4.120 4.350 0.007 0.000 0.193 152 E C 2.223 178.814 176.600 -0.015 0.000 0.988 152 E CA 0.949 57.346 56.400 -0.005 0.000 0.804 152 E CB -0.251 29.443 29.700 -0.009 0.000 0.745 152 E HN 0.294 nan 8.360 nan 0.000 0.458 153 L N 1.175 122.392 121.223 -0.010 0.000 2.056 153 L HA -0.133 4.211 4.340 0.007 0.000 0.207 153 L C 2.615 179.445 176.870 -0.065 0.000 1.078 153 L CA 2.194 57.016 54.840 -0.030 0.000 0.749 153 L CB -0.812 41.239 42.059 -0.013 0.000 0.901 153 L HN 0.092 nan 8.230 nan 0.000 0.433 154 T N -1.656 112.860 114.554 -0.063 0.000 2.915 154 T HA -0.178 4.176 4.350 0.007 0.000 0.269 154 T C 2.057 176.684 174.700 -0.122 0.000 1.071 154 T CA 1.368 63.398 62.100 -0.117 0.000 1.132 154 T CB -0.174 68.627 68.868 -0.111 0.000 0.878 154 T HN 0.427 nan 8.240 nan 0.000 0.479 155 R N 0.437 120.895 120.500 -0.071 0.000 2.073 155 R HA 0.018 4.362 4.340 0.007 0.000 0.229 155 R C 2.302 178.570 176.300 -0.052 0.000 1.120 155 R CA 1.557 57.626 56.100 -0.052 0.000 0.967 155 R CB -0.173 30.113 30.300 -0.023 0.000 0.862 155 R HN 0.421 nan 8.270 nan 0.000 0.436 156 D N 0.811 121.180 120.400 -0.053 0.000 2.117 156 D HA -0.125 4.520 4.640 0.007 0.000 0.198 156 D C 1.957 178.213 176.300 -0.073 0.000 0.982 156 D CA 1.034 55.005 54.000 -0.048 0.000 0.828 156 D CB -0.069 40.706 40.800 -0.042 0.000 0.967 156 D HN 0.166 nan 8.370 nan 0.000 0.464 157 L N 0.617 121.769 121.223 -0.118 0.000 2.093 157 L HA -0.109 4.235 4.340 0.007 0.000 0.208 157 L C 2.514 179.285 176.870 -0.165 0.000 1.085 157 L CA 0.942 55.687 54.840 -0.158 0.000 0.755 157 L CB -0.334 41.593 42.059 -0.220 0.000 0.904 157 L HN -0.027 nan 8.230 nan 0.000 0.435 158 A N -0.134 122.561 122.820 -0.208 0.000 1.877 158 A HA -0.255 4.069 4.320 0.007 0.000 0.216 158 A C 2.165 179.774 177.584 0.042 0.000 1.186 158 A CA 1.872 53.792 52.037 -0.195 0.000 0.620 158 A CB -0.449 18.465 19.000 -0.143 0.000 0.822 158 A HN 0.360 nan 8.150 nan 0.000 0.443 159 E N -0.554 119.661 120.200 0.024 0.000 2.051 159 E HA -0.185 4.169 4.350 0.007 0.000 0.192 159 E C 2.246 178.888 176.600 0.071 0.000 0.991 159 E CA 1.403 57.837 56.400 0.056 0.000 0.799 159 E CB -0.147 29.567 29.700 0.023 0.000 0.748 159 E HN 0.553 nan 8.360 nan 0.000 0.449 160 R N -0.759 119.765 120.500 0.040 0.000 2.083 160 R HA -0.183 4.161 4.340 0.007 0.000 0.237 160 R C 2.234 178.588 176.300 0.090 0.000 1.137 160 R CA 1.707 57.822 56.100 0.026 0.000 0.951 160 R CB -0.460 29.820 30.300 -0.034 0.000 0.851 160 R HN 0.269 nan 8.270 nan 0.000 0.434 161 F N 1.456 121.430 119.950 0.039 0.000 2.113 161 F HA -0.198 4.333 4.527 0.006 0.000 0.297 161 F C 1.967 177.918 175.800 0.251 0.000 1.103 161 F CA 1.583 59.705 58.000 0.204 0.000 1.248 161 F CB -0.186 38.933 39.000 0.199 0.000 0.999 161 F HN 0.098 nan 8.300 nan 0.000 0.475 162 N N 0.858 119.847 118.700 0.482 0.000 2.069 162 N HA -0.183 4.561 4.740 0.007 0.000 0.191 162 N C 1.722 177.316 175.510 0.141 0.000 1.031 162 N CA 1.575 54.825 53.050 0.333 0.000 0.852 162 N CB -0.417 38.220 38.487 0.250 0.000 1.018 162 N HN 0.345 nan 8.380 nan 0.000 0.423 163 K N 0.471 120.916 120.400 0.074 0.000 2.097 163 K HA -0.051 4.273 4.320 0.007 0.000 0.206 163 K C 2.110 178.661 176.600 -0.082 0.000 1.049 163 K CA 0.624 56.910 56.287 -0.001 0.000 0.933 163 K CB 0.049 32.544 32.500 -0.009 0.000 0.717 163 K HN 0.136 nan 8.250 nan 0.000 0.442 164 R N 0.091 120.493 120.500 -0.163 0.000 2.055 164 R HA -0.018 4.327 4.340 0.007 0.000 0.226 164 R C 0.470 176.452 176.300 -0.529 0.000 1.135 164 R CA 1.219 57.069 56.100 -0.416 0.000 0.959 164 R CB 0.139 30.058 30.300 -0.634 0.000 0.854 164 R HN 0.065 nan 8.270 nan 0.000 0.431 170 T N 2.853 117.497 114.554 0.149 0.000 2.749 170 T HA 0.531 4.885 4.350 0.007 0.000 0.287 170 T C -0.285 174.457 174.700 0.070 0.000 0.970 170 T CA -0.392 61.757 62.100 0.083 0.000 0.980 170 T CB 0.617 69.517 68.868 0.053 0.000 0.924 170 T HN 0.249 nan 8.240 nan 0.000 0.456 171 I N 7.247 127.851 120.570 0.056 0.000 2.574 171 I HA 0.148 4.322 4.170 0.007 0.000 0.291 171 I C -1.546 174.586 176.117 0.024 0.000 1.131 171 I CA -1.954 59.365 61.300 0.031 0.000 1.352 171 I CB -0.555 37.463 38.000 0.030 0.000 1.431 171 I HN 0.378 nan 8.210 nan 0.000 0.543 172 P HA 0.249 nan 4.420 nan 0.000 0.274 172 P C -0.610 176.700 177.300 0.017 0.000 1.237 172 P CA -0.484 62.625 63.100 0.015 0.000 0.793 172 P CB 1.024 32.725 31.700 0.001 0.000 0.977 173 E N -0.111 120.103 120.200 0.023 0.000 2.266 173 E HA 0.564 4.918 4.350 0.007 0.000 0.268 173 E C -0.775 175.841 176.600 0.026 0.000 0.879 173 E CA -1.155 55.259 56.400 0.023 0.000 0.762 173 E CB 2.278 31.994 29.700 0.026 0.000 1.199 173 E HN 0.469 nan 8.360 nan 0.000 0.422 174 A N 3.642 126.478 122.820 0.028 0.000 2.362 174 A HA 0.566 4.890 4.320 0.007 0.000 0.276 174 A C -0.006 177.596 177.584 0.031 0.000 1.153 174 A CA -0.050 52.008 52.037 0.034 0.000 0.813 174 A CB 0.063 19.084 19.000 0.036 0.000 1.081 174 A HN 0.765 nan 8.150 nan 0.000 0.507 175 R N 0.806 121.327 120.500 0.035 0.000 2.789 175 R HA 0.660 5.004 4.340 0.007 0.000 0.279 175 R C -2.133 174.195 176.300 0.047 0.000 1.010 175 R CA -0.888 55.231 56.100 0.033 0.000 0.855 175 R CB 0.615 30.930 30.300 0.024 0.000 1.312 175 R HN 0.406 nan 8.270 nan 0.000 0.479 176 I N 0.349 120.943 120.570 0.040 0.000 2.478 176 I HA 0.382 4.556 4.170 0.007 0.000 0.287 176 I C -2.456 173.675 176.117 0.024 0.000 1.042 176 I CA -2.265 59.066 61.300 0.052 0.000 1.067 176 I CB 2.074 40.092 38.000 0.030 0.000 1.233 176 I HN 0.450 nan 8.210 nan 0.000 0.431 177 P HA 0.024 nan 4.420 nan 0.000 0.260 177 P C -0.167 177.132 177.300 -0.001 0.000 1.207 177 P CA -0.068 63.045 63.100 0.022 0.000 0.780 177 P CB 0.274 31.987 31.700 0.022 0.000 0.789 178 K N 0.724 121.125 120.400 0.002 0.000 3.239 178 K HA -0.114 4.210 4.320 0.007 0.000 0.270 178 K C -0.434 176.140 176.600 -0.044 0.000 1.083 178 K CA 0.194 56.475 56.287 -0.011 0.000 0.782 178 K CB -1.014 31.487 32.500 0.001 0.000 1.290 178 K HN 0.335 nan 8.250 nan 0.000 0.474 179 V N -0.161 119.728 119.914 -0.041 0.000 2.997 179 V HA 0.729 4.854 4.120 0.007 0.000 0.311 179 V C 1.379 177.446 176.094 -0.045 0.000 1.066 179 V CA 0.585 62.848 62.300 -0.062 0.000 1.039 179 V CB 1.792 33.585 31.823 -0.050 0.000 1.081 179 V HN 0.529 nan 8.190 nan 0.000 0.467 180 G N 2.174 110.943 108.800 -0.052 0.000 2.882 180 G HA2 0.695 4.660 3.960 0.007 0.000 0.164 180 G HA3 0.695 4.660 3.960 0.007 0.000 0.164 180 G C -0.431 174.458 174.900 -0.019 0.000 1.429 180 G CA -0.046 45.035 45.100 -0.032 0.000 1.059 180 G HN 1.250 nan 8.290 nan 0.000 0.581 181 A N -0.860 121.954 122.820 -0.010 0.000 2.340 181 A HA 0.718 5.042 4.320 0.007 0.000 0.331 181 A C 0.225 177.807 177.584 -0.002 0.000 1.140 181 A CA -0.663 51.371 52.037 -0.003 0.000 0.801 181 A CB 0.958 19.959 19.000 0.003 0.000 1.234 181 A HN 0.533 nan 8.150 nan 0.000 0.469 182 R N 0.849 121.349 120.500 -0.000 0.000 2.485 182 R HA 0.040 4.385 4.340 0.007 0.000 0.304 182 R C -0.492 175.812 176.300 0.008 0.000 0.934 182 R CA 0.300 56.402 56.100 0.002 0.000 1.102 182 R CB -0.109 30.193 30.300 0.004 0.000 0.906 182 R HN 0.488 nan 8.270 nan 0.000 0.407 183 I N 6.488 127.064 120.570 0.011 0.000 2.260 183 I HA 0.031 4.205 4.170 0.007 0.000 0.297 183 I C 0.419 176.549 176.117 0.023 0.000 1.143 183 I CA -0.119 61.193 61.300 0.019 0.000 1.271 183 I CB -0.214 37.801 38.000 0.024 0.000 1.461 183 I HN 0.561 nan 8.210 nan 0.000 0.530 184 M N 2.499 122.112 119.600 0.020 0.000 2.131 184 M HA 0.034 4.518 4.480 0.007 0.000 0.283 184 M C 0.993 177.312 176.300 0.031 0.000 1.225 184 M CA 0.292 55.605 55.300 0.021 0.000 1.153 184 M CB -0.316 32.292 32.600 0.013 0.000 1.380 184 M HN 0.485 nan 8.290 nan 0.000 0.458 185 S N -0.412 115.308 115.700 0.033 0.000 2.592 185 S HA 0.344 4.818 4.470 0.007 0.000 0.271 185 S C 1.305 175.921 174.600 0.027 0.000 1.326 185 S CA -0.685 57.542 58.200 0.045 0.000 1.024 185 S CB 0.458 63.688 63.200 0.050 0.000 0.921 185 S HN 0.564 nan 8.310 nan 0.000 0.527 186 L N 3.647 124.885 121.223 0.024 0.000 2.072 186 L HA -0.020 4.324 4.340 0.007 0.000 0.205 186 L C 2.486 179.354 176.870 -0.003 0.000 1.079 186 L CA 1.309 56.151 54.840 0.002 0.000 0.752 186 L CB -0.792 41.257 42.059 -0.016 0.000 0.906 186 L HN 0.778 nan 8.230 nan 0.000 0.436 187 V N -3.393 116.521 119.914 0.001 0.000 2.488 187 V HA -0.013 4.112 4.120 0.007 0.000 0.246 187 V C 0.524 176.622 176.094 0.006 0.000 1.046 187 V CA 1.164 63.465 62.300 0.001 0.000 1.053 187 V CB -0.111 31.713 31.823 0.001 0.000 0.679 187 V HN 0.252 nan 8.190 nan 0.000 0.458 188 D N 1.133 121.540 120.400 0.013 0.000 2.408 188 D HA 0.390 5.034 4.640 0.007 0.000 0.261 188 D C -2.018 174.288 176.300 0.011 0.000 1.190 188 D CA -2.173 51.834 54.000 0.012 0.000 0.910 188 D CB 1.884 42.693 40.800 0.016 0.000 1.097 188 D HN 0.221 nan 8.370 nan 0.000 0.522 189 P HA -0.106 nan 4.420 nan 0.000 0.231 189 P C 1.126 178.428 177.300 0.003 0.000 1.158 189 P CA 0.852 63.953 63.100 0.001 0.000 0.763 189 P CB 0.112 31.806 31.700 -0.010 0.000 0.805 190 T N -4.018 110.539 114.554 0.005 0.000 2.937 190 T HA 0.056 4.410 4.350 0.007 0.000 0.260 190 T C 1.124 175.829 174.700 0.008 0.000 1.051 190 T CA 0.439 62.542 62.100 0.005 0.000 1.141 190 T CB -0.179 68.692 68.868 0.005 0.000 0.879 190 T HN 0.019 nan 8.240 nan 0.000 0.459 191 K N 1.222 121.629 120.400 0.012 0.000 2.102 191 K HA 0.347 4.671 4.320 0.007 0.000 0.244 191 K C -0.060 176.551 176.600 0.018 0.000 1.021 191 K CA -0.638 55.659 56.287 0.016 0.000 0.913 191 K CB 0.807 33.319 32.500 0.020 0.000 1.062 191 K HN 0.139 nan 8.250 nan 0.000 0.485 192 K N 2.116 122.527 120.400 0.017 0.000 2.118 192 K HA 0.129 4.453 4.320 0.007 0.000 0.267 192 K C -0.262 176.353 176.600 0.025 0.000 0.991 192 K CA -0.353 55.944 56.287 0.017 0.000 0.916 192 K CB 0.952 33.458 32.500 0.011 0.000 1.041 192 K HN 0.548 nan 8.250 nan 0.000 0.455 193 M N 3.657 123.276 119.600 0.031 0.000 2.429 193 M HA -0.001 4.483 4.480 0.007 0.000 0.334 193 M C -0.710 175.598 176.300 0.012 0.000 1.560 193 M CA 0.533 55.862 55.300 0.049 0.000 1.291 193 M CB 0.176 32.814 32.600 0.063 0.000 1.754 193 M HN 0.500 nan 8.290 nan 0.000 0.456 194 S N 3.359 119.054 115.700 -0.008 0.000 2.568 194 S HA 0.416 4.890 4.470 0.007 0.000 0.302 194 S C 0.553 175.018 174.600 -0.225 0.000 1.082 194 S CA -0.895 57.260 58.200 -0.076 0.000 1.009 194 S CB 1.508 64.683 63.200 -0.041 0.000 1.069 194 S HN 0.874 nan 8.310 nan 0.000 0.500 195 K N 1.352 121.584 120.400 -0.280 0.000 2.361 195 K HA 0.196 4.520 4.320 0.007 0.000 0.196 195 K C 0.821 177.214 176.600 -0.346 0.000 1.039 195 K CA 0.623 56.615 56.287 -0.492 0.000 1.001 195 K CB -0.089 32.217 32.500 -0.323 0.000 0.795 195 K HN 0.356 nan 8.250 nan 0.000 0.495 196 S N 1.647 117.242 115.700 -0.176 0.000 2.701 196 S HA -0.017 4.458 4.470 0.007 0.000 0.220 196 S C -0.186 174.387 174.600 -0.045 0.000 0.954 196 S CA -0.093 58.054 58.200 -0.088 0.000 0.936 196 S CB -0.295 62.875 63.200 -0.049 0.000 0.777 196 S HN 0.370 nan 8.310 nan 0.000 0.518 197 D N 2.345 122.714 120.400 -0.053 0.000 2.264 197 D HA 0.161 4.805 4.640 0.007 0.000 0.250 197 D C -1.287 175.095 176.300 0.136 0.000 1.113 197 D CA -2.047 51.989 54.000 0.060 0.000 0.871 197 D CB 1.512 42.386 40.800 0.124 0.000 1.167 197 D HN 0.015 nan 8.370 nan 0.000 0.447 198 P HA -0.096 nan 4.420 nan 0.000 0.221 198 P C 0.144 177.502 177.300 0.096 0.000 1.150 198 P CA 0.424 63.573 63.100 0.083 0.000 0.800 198 P CB 0.286 32.016 31.700 0.050 0.000 0.787 199 N N 0.528 119.291 118.700 0.104 0.000 2.462 199 N HA 0.159 4.903 4.740 0.007 0.000 0.242 199 N C -1.942 173.581 175.510 0.021 0.000 1.010 199 N CA -2.408 50.674 53.050 0.054 0.000 0.939 199 N CB 0.922 39.427 38.487 0.029 0.000 1.127 199 N HN -0.159 nan 8.380 nan 0.000 0.509 200 P HA -0.045 nan 4.420 nan 0.000 0.221 200 P C 0.707 177.612 177.300 -0.660 0.000 1.150 200 P CA 0.897 63.699 63.100 -0.497 0.000 0.800 200 P CB 0.376 31.930 31.700 -0.242 0.000 0.787 201 K N -0.448 119.771 120.400 -0.301 0.000 2.515 201 K HA 0.086 4.410 4.320 0.007 0.000 0.196 201 K C 1.689 178.177 176.600 -0.185 0.000 1.038 201 K CA 0.714 56.869 56.287 -0.221 0.000 0.967 201 K CB -0.701 31.729 32.500 -0.115 0.000 0.780 201 K HN 0.099 nan 8.250 nan 0.000 0.483 202 A N 0.467 123.183 122.820 -0.173 0.000 2.072 202 A HA -0.003 4.321 4.320 0.007 0.000 0.216 202 A C 0.651 178.262 177.584 0.046 0.000 1.156 202 A CA 0.421 52.447 52.037 -0.018 0.000 0.701 202 A CB -0.186 18.864 19.000 0.083 0.000 0.816 202 A HN 0.322 nan 8.150 nan 0.000 0.458 203 Y N -3.184 117.109 120.300 -0.011 0.000 2.605 203 Y HA 0.779 5.333 4.550 0.007 0.000 0.343 203 Y C -0.908 174.978 175.900 -0.022 0.000 1.036 203 Y CA -2.143 55.948 58.100 -0.014 0.000 1.065 203 Y CB 0.945 39.398 38.460 -0.011 0.000 1.288 203 Y HN -0.107 nan 8.280 nan 0.000 0.481 204 I N 2.567 123.233 120.570 0.161 0.000 2.382 204 I HA 0.242 4.416 4.170 0.007 0.000 0.285 204 I C -0.264 175.926 176.117 0.122 0.000 1.007 204 I CA -0.602 60.736 61.300 0.063 0.000 1.142 204 I CB 1.852 39.850 38.000 -0.002 0.000 1.289 204 I HN 0.761 nan 8.210 nan 0.000 0.453 205 T N 5.867 120.496 114.554 0.126 0.000 2.898 205 T HA 0.213 4.567 4.350 0.007 0.000 0.301 205 T C 1.512 176.194 174.700 -0.029 0.000 1.049 205 T CA -0.196 61.952 62.100 0.081 0.000 1.095 205 T CB 0.888 69.811 68.868 0.092 0.000 0.976 205 T HN 0.424 nan 8.240 nan 0.000 0.539 206 L N 2.422 123.597 121.223 -0.081 0.000 2.376 206 L HA 0.078 4.422 4.340 0.007 0.000 0.219 206 L C 1.606 178.371 176.870 -0.175 0.000 1.133 206 L CA 1.121 55.869 54.840 -0.153 0.000 0.816 206 L CB -0.208 41.739 42.059 -0.188 0.000 0.933 206 L HN 0.578 nan 8.230 nan 0.000 0.449 207 L N -1.048 120.075 121.223 -0.168 0.000 2.741 207 L HA 0.158 4.502 4.340 0.007 0.000 0.237 207 L C -0.224 176.600 176.870 -0.076 0.000 1.178 207 L CA -0.304 54.430 54.840 -0.175 0.000 0.973 207 L CB 0.029 41.926 42.059 -0.269 0.000 1.255 207 L HN 0.022 nan 8.230 nan 0.000 0.498 208 D N 1.736 122.100 120.400 -0.061 0.000 2.390 208 D HA 0.108 4.752 4.640 0.007 0.000 0.249 208 D C -0.052 176.228 176.300 -0.034 0.000 1.144 208 D CA -0.018 53.959 54.000 -0.039 0.000 0.880 208 D CB 1.204 41.978 40.800 -0.043 0.000 1.182 208 D HN 0.200 nan 8.370 nan 0.000 0.451 209 D N 0.314 120.703 120.400 -0.019 0.000 2.358 209 D HA 0.269 4.913 4.640 0.007 0.000 0.244 209 D C 1.032 177.316 176.300 -0.027 0.000 1.163 209 D CA -0.701 53.291 54.000 -0.013 0.000 0.945 209 D CB 0.625 41.425 40.800 -0.001 0.000 1.152 209 D HN 0.194 nan 8.370 nan 0.000 0.451 210 A N 0.830 123.634 122.820 -0.026 0.000 1.873 210 A HA -0.293 4.031 4.320 0.007 0.000 0.218 210 A C 2.010 179.574 177.584 -0.033 0.000 1.193 210 A CA 1.981 53.998 52.037 -0.034 0.000 0.629 210 A CB -0.891 18.091 19.000 -0.029 0.000 0.826 210 A HN 0.667 nan 8.150 nan 0.000 0.447 211 K N -1.131 119.254 120.400 -0.025 0.000 2.044 211 K HA -0.177 4.148 4.320 0.007 0.000 0.210 211 K C 2.108 178.691 176.600 -0.029 0.000 1.049 211 K CA 2.069 58.342 56.287 -0.023 0.000 0.927 211 K CB -0.409 32.081 32.500 -0.017 0.000 0.713 211 K HN 0.576 nan 8.250 nan 0.000 0.443 212 T N 1.585 116.119 114.554 -0.033 0.000 2.737 212 T HA -0.077 4.277 4.350 0.007 0.000 0.265 212 T C 1.962 176.629 174.700 -0.054 0.000 1.038 212 T CA 1.285 63.358 62.100 -0.044 0.000 1.144 212 T CB -0.165 68.676 68.868 -0.045 0.000 0.866 212 T HN 0.180 nan 8.240 nan 0.000 0.434 213 I N 1.108 121.646 120.570 -0.054 0.000 2.151 213 I HA -0.220 3.954 4.170 0.007 0.000 0.243 213 I C 2.707 178.788 176.117 -0.059 0.000 1.080 213 I CA 1.554 62.816 61.300 -0.062 0.000 1.339 213 I CB -0.412 37.548 38.000 -0.067 0.000 1.039 213 I HN 0.328 nan 8.210 nan 0.000 0.409 214 E N 0.532 120.702 120.200 -0.050 0.000 2.072 214 E HA -0.237 4.117 4.350 0.007 0.000 0.191 214 E C 2.211 178.790 176.600 -0.034 0.000 0.985 214 E CA 0.966 57.341 56.400 -0.042 0.000 0.801 214 E CB 0.007 29.687 29.700 -0.033 0.000 0.750 214 E HN 0.330 nan 8.360 nan 0.000 0.452 215 K N 1.018 121.396 120.400 -0.036 0.000 2.057 215 K HA -0.142 4.182 4.320 0.007 0.000 0.206 215 K C 1.858 178.434 176.600 -0.039 0.000 1.050 215 K CA 1.151 57.419 56.287 -0.032 0.000 0.935 215 K CB 0.127 32.606 32.500 -0.034 0.000 0.715 215 K HN -0.058 nan 8.250 nan 0.000 0.439 216 K N 0.278 120.645 120.400 -0.055 0.000 2.288 216 K HA 0.000 4.325 4.320 0.007 0.000 0.201 216 K C 1.947 178.517 176.600 -0.049 0.000 1.048 216 K CA 0.748 56.995 56.287 -0.066 0.000 0.956 216 K CB 0.144 32.586 32.500 -0.096 0.000 0.746 216 K HN 0.213 nan 8.250 nan 0.000 0.461 217 I N 1.754 122.299 120.570 -0.043 0.000 2.480 217 I HA -0.194 3.980 4.170 0.007 0.000 0.251 217 I C 2.336 178.447 176.117 -0.010 0.000 1.124 217 I CA 0.794 62.075 61.300 -0.032 0.000 1.444 217 I CB -0.573 37.397 38.000 -0.050 0.000 1.098 217 I HN 0.181 nan 8.210 nan 0.000 0.428 218 K N 2.080 122.475 120.400 -0.008 0.000 2.000 218 K HA -0.187 4.138 4.320 0.007 0.000 0.218 218 K C 1.559 178.167 176.600 0.013 0.000 1.053 218 K CA 1.797 58.090 56.287 0.010 0.000 0.946 218 K CB -0.655 31.848 32.500 0.004 0.000 0.723 218 K HN 0.339 nan 8.250 nan 0.000 0.446 237 G N 0.252 109.022 108.800 -0.051 0.000 2.484 237 G HA2 -0.064 3.900 3.960 0.007 0.000 0.218 237 G HA3 -0.064 3.900 3.960 0.007 0.000 0.218 237 G C 1.250 176.092 174.900 -0.097 0.000 1.130 237 G CA 0.719 45.786 45.100 -0.055 0.000 0.784 237 G HN 0.193 nan 8.290 nan 0.000 0.543 238 I N 1.911 122.385 120.570 -0.160 0.000 2.296 238 I HA -0.106 4.069 4.170 0.007 0.000 0.242 238 I C 3.118 179.138 176.117 -0.162 0.000 1.087 238 I CA 1.625 62.769 61.300 -0.259 0.000 1.393 238 I CB -0.957 36.790 38.000 -0.422 0.000 1.093 238 I HN 0.329 nan 8.210 nan 0.000 0.421 239 S N 1.173 116.804 115.700 -0.115 0.000 2.399 239 S HA -0.225 4.249 4.470 0.007 0.000 0.231 239 S C 1.806 176.394 174.600 -0.020 0.000 1.022 239 S CA 1.578 59.737 58.200 -0.069 0.000 0.983 239 S CB -0.772 62.397 63.200 -0.051 0.000 0.803 239 S HN 0.384 nan 8.310 nan 0.000 0.480 240 N N 1.735 120.427 118.700 -0.013 0.000 2.069 240 N HA -0.062 4.682 4.740 0.007 0.000 0.191 240 N C 1.443 176.984 175.510 0.051 0.000 1.031 240 N CA 1.435 54.494 53.050 0.015 0.000 0.852 240 N CB -0.649 37.843 38.487 0.008 0.000 1.018 240 N HN 0.305 nan 8.380 nan 0.000 0.423 241 L N 0.462 121.727 121.223 0.070 0.000 2.191 241 L HA -0.028 4.316 4.340 0.007 0.000 0.212 241 L C 2.055 179.102 176.870 0.295 0.000 1.103 241 L CA 1.009 55.956 54.840 0.180 0.000 0.769 241 L CB -1.026 41.205 42.059 0.287 0.000 0.908 241 L HN 0.298 nan 8.230 nan 0.000 0.438 242 L N -1.215 120.134 121.223 0.209 0.000 2.179 242 L HA -0.092 4.252 4.340 0.007 0.000 0.208 242 L C 2.285 179.246 176.870 0.151 0.000 1.096 242 L CA 0.439 55.405 54.840 0.210 0.000 0.779 242 L CB -0.354 41.732 42.059 0.045 0.000 0.922 242 L HN 0.291 nan 8.230 nan 0.000 0.443 243 N N 0.467 119.227 118.700 0.101 0.000 2.135 243 N HA -0.089 4.655 4.740 0.007 0.000 0.186 243 N C 1.925 177.492 175.510 0.095 0.000 1.027 243 N CA 1.322 54.418 53.050 0.077 0.000 0.849 243 N CB -0.084 38.430 38.487 0.046 0.000 1.002 243 N HN 0.228 nan 8.380 nan 0.000 0.425 244 I N 0.067 120.694 120.570 0.095 0.000 2.127 244 I HA -0.329 3.846 4.170 0.007 0.000 0.241 244 I C 2.193 178.373 176.117 0.104 0.000 1.075 244 I CA 1.228 62.572 61.300 0.075 0.000 1.334 244 I CB -0.420 37.606 38.000 0.044 0.000 1.040 244 I HN 0.099 nan 8.210 nan 0.000 0.405 245 Y N 1.459 121.756 120.300 -0.005 0.000 2.097 245 Y HA -0.322 4.232 4.550 0.007 0.000 0.282 245 Y C 3.044 178.949 175.900 0.009 0.000 1.152 245 Y CA 1.489 59.569 58.100 -0.034 0.000 1.136 245 Y CB -0.780 37.632 38.460 -0.081 0.000 0.975 245 Y HN 0.226 nan 8.280 nan 0.000 0.498 246 S N -1.047 114.823 115.700 0.283 0.000 2.359 246 S HA -0.222 4.252 4.470 0.007 0.000 0.224 246 S C 2.154 176.833 174.600 0.132 0.000 1.035 246 S CA 2.648 60.949 58.200 0.168 0.000 1.018 246 S CB -1.102 62.157 63.200 0.097 0.000 0.876 246 S HN 0.703 nan 8.310 nan 0.000 0.448 247 T N 0.138 114.755 114.554 0.105 0.000 2.857 247 T HA 0.138 4.493 4.350 0.007 0.000 0.266 247 T C 1.960 176.705 174.700 0.074 0.000 1.048 247 T CA 1.113 63.255 62.100 0.070 0.000 1.139 247 T CB -0.613 68.283 68.868 0.047 0.000 0.874 247 T HN 0.401 nan 8.240 nan 0.000 0.455 248 L N 1.654 122.923 121.223 0.077 0.000 2.240 248 L HA 0.037 4.381 4.340 0.007 0.000 0.211 248 L C 3.137 180.036 176.870 0.049 0.000 1.106 248 L CA 1.346 56.215 54.840 0.048 0.000 0.793 248 L CB -0.483 41.568 42.059 -0.014 0.000 0.927 248 L HN 0.524 nan 8.230 nan 0.000 0.446 249 S N -1.242 114.521 115.700 0.105 0.000 2.404 249 S HA 0.109 4.583 4.470 0.007 0.000 0.223 249 S C 1.612 176.277 174.600 0.108 0.000 1.040 249 S CA 0.665 58.946 58.200 0.134 0.000 0.957 249 S CB 0.559 63.946 63.200 0.312 0.000 0.826 249 S HN 0.441 nan 8.310 nan 0.000 0.491 250 G N 1.146 110.009 108.800 0.104 0.000 2.179 250 G HA2 -0.175 3.789 3.960 0.007 0.000 0.220 250 G HA3 -0.175 3.789 3.960 0.007 0.000 0.220 250 G C -0.200 174.742 174.900 0.070 0.000 0.990 250 G CA -0.039 45.105 45.100 0.073 0.000 0.646 250 G HN 0.743 nan 8.290 nan 0.000 0.517 251 Q N 0.989 120.841 119.800 0.088 0.000 2.241 251 Q HA 0.655 5.000 4.340 0.007 0.000 0.254 251 Q C 0.438 176.470 176.000 0.053 0.000 0.917 251 Q CA 0.006 55.848 55.803 0.065 0.000 0.919 251 Q CB 1.898 30.676 28.738 0.067 0.000 1.237 251 Q HN 0.510 nan 8.270 nan 0.000 0.434 252 S N 2.145 117.868 115.700 0.037 0.000 2.580 252 S HA 0.073 4.547 4.470 0.007 0.000 0.266 252 S C 1.166 175.782 174.600 0.026 0.000 1.354 252 S CA -0.521 57.697 58.200 0.030 0.000 1.008 252 S CB 0.262 63.476 63.200 0.023 0.000 0.898 252 S HN 0.668 nan 8.310 nan 0.000 0.555 253 I N 1.903 122.487 120.570 0.023 0.000 2.277 253 I HA -0.068 4.106 4.170 0.007 0.000 0.243 253 I C 2.383 178.508 176.117 0.014 0.000 1.094 253 I CA 0.729 62.039 61.300 0.017 0.000 1.393 253 I CB -1.042 36.967 38.000 0.015 0.000 1.078 253 I HN 0.737 nan 8.210 nan 0.000 0.417 254 E N 1.909 122.117 120.200 0.012 0.000 2.147 254 E HA -0.286 4.068 4.350 0.007 0.000 0.199 254 E C 1.730 178.339 176.600 0.015 0.000 1.005 254 E CA 1.530 57.937 56.400 0.011 0.000 0.810 254 E CB -0.471 29.235 29.700 0.010 0.000 0.736 254 E HN 0.637 nan 8.360 nan 0.000 0.460 255 E N 0.777 120.987 120.200 0.018 0.000 2.007 255 E HA -0.132 4.222 4.350 0.007 0.000 0.194 255 E C 2.350 178.967 176.600 0.029 0.000 0.999 255 E CA 0.854 57.266 56.400 0.019 0.000 0.811 255 E CB -0.133 29.579 29.700 0.021 0.000 0.762 255 E HN 0.101 nan 8.360 nan 0.000 0.450 256 L N 1.229 122.472 121.223 0.033 0.000 1.989 256 L HA -0.239 4.105 4.340 0.007 0.000 0.211 256 L C 2.406 179.358 176.870 0.137 0.000 1.071 256 L CA 1.880 56.763 54.840 0.071 0.000 0.749 256 L CB -0.472 41.593 42.059 0.010 0.000 0.890 256 L HN 0.222 nan 8.230 nan 0.000 0.431 257 E N -0.526 119.718 120.200 0.074 0.000 2.409 257 E HA -0.198 4.156 4.350 0.007 0.000 0.198 257 E C 1.964 178.601 176.600 0.063 0.000 1.024 257 E CA 0.531 56.968 56.400 0.062 0.000 0.861 257 E CB -0.175 29.527 29.700 0.004 0.000 0.788 257 E HN 0.504 nan 8.360 nan 0.000 0.521 258 R N 1.087 121.615 120.500 0.048 0.000 2.055 258 R HA -0.078 4.266 4.340 0.007 0.000 0.228 258 R C 2.400 178.711 176.300 0.017 0.000 1.143 258 R CA 1.330 57.447 56.100 0.027 0.000 0.945 258 R CB -0.542 29.765 30.300 0.012 0.000 0.841 258 R HN 0.152 nan 8.270 nan 0.000 0.429 259 Q N 0.093 119.897 119.800 0.006 0.000 2.156 259 Q HA -0.208 4.136 4.340 0.007 0.000 0.211 259 Q C 0.545 176.431 176.000 -0.190 0.000 0.995 259 Q CA 1.842 57.588 55.803 -0.096 0.000 0.877 259 Q CB -0.025 28.654 28.738 -0.099 0.000 0.920 259 Q HN 0.413 nan 8.270 nan 0.000 0.416 260 Y N -0.621 119.699 120.300 0.034 0.000 2.708 260 Y HA 0.158 4.713 4.550 0.007 0.000 0.287 260 Y C -0.312 175.599 175.900 0.018 0.000 1.145 260 Y CA -0.427 57.709 58.100 0.059 0.000 1.249 260 Y CB 0.480 39.012 38.460 0.119 0.000 1.152 260 Y HN -0.007 nan 8.280 nan 0.000 0.532 261 E N 1.080 121.334 120.200 0.091 0.000 1.775 261 E HA 0.352 4.707 4.350 0.007 0.000 0.266 261 E C 1.044 177.666 176.600 0.036 0.000 1.191 261 E CA 0.604 57.035 56.400 0.052 0.000 1.048 261 E CB -0.510 29.205 29.700 0.025 0.000 1.081 261 E HN 0.535 nan 8.360 nan 0.000 0.434 262 G N 3.659 112.490 108.800 0.051 0.000 2.902 262 G HA2 -0.149 3.816 3.960 0.007 0.000 0.215 262 G HA3 -0.149 3.816 3.960 0.007 0.000 0.215 262 G C -0.224 174.697 174.900 0.035 0.000 0.976 262 G CA -0.323 44.793 45.100 0.027 0.000 0.794 262 G HN 0.343 nan 8.290 nan 0.000 0.557 263 K N 1.027 121.480 120.400 0.089 0.000 2.209 263 K HA 0.744 5.068 4.320 0.007 0.000 0.238 263 K C 0.857 177.516 176.600 0.098 0.000 1.028 263 K CA -0.081 56.276 56.287 0.117 0.000 0.935 263 K CB 0.031 32.660 32.500 0.215 0.000 1.162 263 K HN 0.346 nan 8.250 nan 0.000 0.485 264 G N -0.575 108.290 108.800 0.109 0.000 2.547 264 G HA2 0.247 4.211 3.960 0.007 0.000 0.291 264 G HA3 0.247 4.211 3.960 0.007 0.000 0.291 264 G C -0.225 174.809 174.900 0.222 0.000 1.211 264 G CA -0.376 44.750 45.100 0.044 0.000 0.950 264 G HN 0.412 nan 8.290 nan 0.000 0.504 265 Y N 0.369 120.716 120.300 0.079 0.000 2.561 265 Y HA 0.084 4.639 4.550 0.007 0.000 0.291 265 Y C 2.615 178.600 175.900 0.142 0.000 1.141 265 Y CA 0.197 58.353 58.100 0.094 0.000 1.303 265 Y CB -0.496 37.987 38.460 0.039 0.000 1.015 265 Y HN 0.514 nan 8.280 nan 0.000 0.547 266 G N -0.293 108.662 108.800 0.258 0.000 2.408 266 G HA2 -0.108 3.856 3.960 0.007 0.000 0.215 266 G HA3 -0.108 3.856 3.960 0.007 0.000 0.215 266 G C 1.620 176.631 174.900 0.185 0.000 1.156 266 G CA 1.190 46.397 45.100 0.180 0.000 0.793 266 G HN 0.297 nan 8.290 nan 0.000 0.535 267 V N -1.157 118.896 119.914 0.231 0.000 2.591 267 V HA 0.100 4.224 4.120 0.007 0.000 0.249 267 V C 2.355 178.666 176.094 0.363 0.000 1.053 267 V CA 1.207 63.662 62.300 0.259 0.000 1.068 267 V CB -0.847 31.131 31.823 0.258 0.000 0.689 267 V HN 0.234 nan 8.190 nan 0.000 0.462 268 F N 1.527 121.605 119.950 0.214 0.000 2.206 268 F HA 0.027 4.558 4.527 0.007 0.000 0.298 268 F C 2.327 178.133 175.800 0.009 0.000 1.090 268 F CA 1.629 59.603 58.000 -0.043 0.000 1.323 268 F CB -0.114 38.710 39.000 -0.294 0.000 1.028 268 F HN -0.046 nan 8.300 nan 0.000 0.492 269 K N 0.140 120.625 120.400 0.141 0.000 2.097 269 K HA -0.044 4.280 4.320 0.007 0.000 0.205 269 K C 2.260 178.836 176.600 -0.039 0.000 1.050 269 K CA 1.034 57.337 56.287 0.027 0.000 0.938 269 K CB -0.434 32.127 32.500 0.101 0.000 0.718 269 K HN 0.321 nan 8.250 nan 0.000 0.442 270 A N 1.773 124.607 122.820 0.023 0.000 1.969 270 A HA -0.171 4.153 4.320 0.007 0.000 0.218 270 A C 1.448 179.018 177.584 -0.023 0.000 1.169 270 A CA 1.714 53.757 52.037 0.010 0.000 0.635 270 A CB -0.226 18.805 19.000 0.052 0.000 0.810 270 A HN 0.148 nan 8.150 nan 0.000 0.445 271 D N -0.630 119.770 120.400 -0.001 0.000 2.162 271 D HA -0.055 4.589 4.640 0.007 0.000 0.203 271 D C 1.831 177.990 176.300 -0.235 0.000 0.967 271 D CA 0.938 54.943 54.000 0.009 0.000 0.840 271 D CB -0.295 40.666 40.800 0.268 0.000 0.972 271 D HN 0.368 nan 8.370 nan 0.000 0.482 272 L N 1.071 122.050 121.223 -0.406 0.000 2.072 272 L HA 0.071 4.415 4.340 0.007 0.000 0.205 272 L C 1.996 178.606 176.870 -0.433 0.000 1.079 272 L CA 1.519 55.918 54.840 -0.734 0.000 0.752 272 L CB -0.749 40.950 42.059 -0.601 0.000 0.906 272 L HN -0.048 nan 8.230 nan 0.000 0.436 273 A N -1.261 121.406 122.820 -0.254 0.000 2.178 273 A HA -0.172 4.153 4.320 0.007 0.000 0.218 273 A C 2.133 179.623 177.584 -0.157 0.000 1.157 273 A CA 1.390 53.326 52.037 -0.167 0.000 0.689 273 A CB -0.437 18.502 19.000 -0.103 0.000 0.787 273 A HN 0.588 nan 8.150 nan 0.000 0.465 274 Q N -0.861 118.831 119.800 -0.180 0.000 2.134 274 Q HA -0.032 4.312 4.340 0.007 0.000 0.195 274 Q C 2.435 178.334 176.000 -0.168 0.000 0.958 274 Q CA 1.588 57.308 55.803 -0.139 0.000 0.840 274 Q CB -0.802 27.877 28.738 -0.099 0.000 0.918 274 Q HN 0.657 nan 8.270 nan 0.000 0.467 275 V N -0.806 118.949 119.914 -0.266 0.000 2.594 275 V HA -0.134 3.990 4.120 0.007 0.000 0.253 275 V C 1.988 177.959 176.094 -0.205 0.000 1.069 275 V CA 1.422 63.566 62.300 -0.260 0.000 1.082 275 V CB -0.504 31.052 31.823 -0.444 0.000 0.680 275 V HN 0.073 nan 8.190 nan 0.000 0.469 276 V N 0.290 120.076 119.914 -0.212 0.000 2.283 276 V HA -0.130 3.994 4.120 0.007 0.000 0.243 276 V C 2.467 178.485 176.094 -0.127 0.000 1.039 276 V CA 2.500 64.704 62.300 -0.160 0.000 1.016 276 V CB -0.413 31.319 31.823 -0.151 0.000 0.650 276 V HN 0.501 nan 8.190 nan 0.000 0.449 277 I N 0.315 120.818 120.570 -0.112 0.000 2.264 277 I HA -0.275 3.899 4.170 0.007 0.000 0.248 277 I C 2.600 178.671 176.117 -0.077 0.000 1.111 277 I CA 2.019 63.267 61.300 -0.085 0.000 1.382 277 I CB -0.349 37.608 38.000 -0.071 0.000 1.060 277 I HN 0.452 nan 8.210 nan 0.000 0.418 278 E N 0.413 120.565 120.200 -0.080 0.000 2.204 278 E HA -0.191 4.163 4.350 0.007 0.000 0.194 278 E C 1.839 178.400 176.600 -0.065 0.000 0.989 278 E CA 1.681 58.043 56.400 -0.063 0.000 0.824 278 E CB 0.025 29.691 29.700 -0.058 0.000 0.756 278 E HN 0.454 nan 8.360 nan 0.000 0.477 279 T N 1.216 115.718 114.554 -0.087 0.000 2.942 279 T HA 0.048 4.403 4.350 0.007 0.000 0.265 279 T C 1.850 176.467 174.700 -0.138 0.000 1.062 279 T CA 0.538 62.577 62.100 -0.100 0.000 1.139 279 T CB 0.066 68.868 68.868 -0.110 0.000 0.883 279 T HN 0.155 nan 8.240 nan 0.000 0.468 280 L N 0.007 121.150 121.223 -0.133 0.000 2.307 280 L HA 0.142 4.486 4.340 0.007 0.000 0.211 280 L C 2.737 179.562 176.870 -0.074 0.000 1.099 280 L CA 0.341 55.099 54.840 -0.137 0.000 0.816 280 L CB -0.288 41.693 42.059 -0.130 0.000 0.952 280 L HN 0.015 nan 8.230 nan 0.000 0.455 281 R N 0.867 121.337 120.500 -0.050 0.000 2.094 281 R HA -0.127 4.217 4.340 0.007 0.000 0.239 281 R C -0.283 176.020 176.300 0.005 0.000 1.137 281 R CA 1.529 57.619 56.100 -0.017 0.000 0.943 281 R CB -2.188 28.100 30.300 -0.020 0.000 0.850 281 R HN 0.323 nan 8.270 nan 0.000 0.433 282 P HA -0.101 nan 4.420 nan 0.000 0.215 282 P C 1.498 178.821 177.300 0.037 0.000 1.157 282 P CA 1.278 64.385 63.100 0.013 0.000 0.863 282 P CB -0.040 31.661 31.700 0.002 0.000 0.787 283 I N -0.285 120.290 120.570 0.009 0.000 2.208 283 I HA -0.261 3.913 4.170 0.007 0.000 0.245 283 I C 2.875 179.050 176.117 0.098 0.000 1.097 283 I CA 1.624 62.938 61.300 0.024 0.000 1.363 283 I CB -0.676 37.273 38.000 -0.084 0.000 1.051 283 I HN -0.074 nan 8.210 nan 0.000 0.413 284 Q N -0.028 119.821 119.800 0.082 0.000 2.170 284 Q HA -0.241 4.103 4.340 0.007 0.000 0.203 284 Q C 2.198 178.411 176.000 0.356 0.000 0.976 284 Q CA 1.390 57.304 55.803 0.186 0.000 0.858 284 Q CB -0.056 28.767 28.738 0.143 0.000 0.907 284 Q HN 0.413 nan 8.270 nan 0.000 0.433 285 E N 0.537 120.869 120.200 0.220 0.000 2.028 285 E HA -0.205 4.149 4.350 0.007 0.000 0.191 285 E C 1.837 178.572 176.600 0.225 0.000 0.988 285 E CA 1.066 57.581 56.400 0.192 0.000 0.799 285 E CB 0.147 29.895 29.700 0.080 0.000 0.755 285 E HN 0.308 nan 8.360 nan 0.000 0.447 286 R N -0.572 120.049 120.500 0.202 0.000 2.092 286 R HA -0.146 4.198 4.340 0.007 0.000 0.231 286 R C 2.435 178.971 176.300 0.393 0.000 1.119 286 R CA 1.322 57.568 56.100 0.242 0.000 0.970 286 R CB -0.631 29.812 30.300 0.240 0.000 0.864 286 R HN 0.275 nan 8.270 nan 0.000 0.440 287 Y N 1.377 121.814 120.300 0.227 0.000 2.114 287 Y HA -0.312 4.242 4.550 0.007 0.000 0.282 287 Y C 1.928 177.895 175.900 0.111 0.000 1.165 287 Y CA 1.883 60.072 58.100 0.149 0.000 1.148 287 Y CB -0.404 38.044 38.460 -0.020 0.000 0.972 287 Y HN 0.104 nan 8.280 nan 0.000 0.504 288 H N -1.671 117.433 119.070 0.056 0.000 2.326 288 H HA -0.166 4.395 4.556 0.007 0.000 0.301 288 H C 2.411 177.706 175.328 -0.054 0.000 1.081 288 H CA 1.904 57.912 56.048 -0.066 0.000 1.334 288 H CB -0.597 29.204 29.762 0.066 0.000 1.385 288 H HN 0.497 nan 8.280 nan 0.000 0.504 289 H N -0.426 118.676 119.070 0.054 0.000 2.390 289 H HA -0.226 4.334 4.556 0.007 0.000 0.298 289 H C 1.618 176.858 175.328 -0.147 0.000 1.106 289 H CA 1.830 57.825 56.048 -0.088 0.000 1.297 289 H CB -0.530 29.125 29.762 -0.177 0.000 1.375 289 H HN 0.508 nan 8.280 nan 0.000 0.509 290 W N 0.433 121.602 121.300 -0.218 0.000 2.418 290 W HA -0.058 4.607 4.660 0.008 0.000 0.292 290 W C 2.805 179.155 176.519 -0.282 0.000 1.213 290 W CA 0.205 57.383 57.345 -0.277 0.000 1.283 290 W CB 0.098 29.495 29.460 -0.105 0.000 1.119 290 W HN 0.129 nan 8.180 nan 0.000 0.542 291 M N 0.627 120.169 119.600 -0.095 0.000 2.460 291 M HA -0.122 4.362 4.480 0.007 0.000 0.263 291 M C 1.527 177.768 176.300 -0.098 0.000 1.071 291 M CA 1.565 56.764 55.300 -0.168 0.000 1.096 291 M CB -0.910 31.472 32.600 -0.363 0.000 1.408 291 M HN 0.293 nan 8.290 nan 0.000 0.463 292 E N -0.590 119.545 120.200 -0.109 0.000 2.094 292 E HA 0.026 4.380 4.350 0.007 0.000 0.193 292 E C 0.986 177.518 176.600 -0.112 0.000 0.950 292 E CA 0.219 56.565 56.400 -0.091 0.000 0.842 292 E CB -0.438 29.217 29.700 -0.075 0.000 0.816 292 E HN 0.237 nan 8.360 nan 0.000 0.465 293 S N 1.588 117.158 115.700 -0.217 0.000 2.558 293 S HA -0.086 4.388 4.470 0.007 0.000 0.293 293 S C 0.772 175.324 174.600 -0.079 0.000 1.292 293 S CA -0.009 58.067 58.200 -0.207 0.000 1.063 293 S CB 0.608 63.546 63.200 -0.436 0.000 0.831 293 S HN 0.321 nan 8.310 nan 0.000 0.499 294 E N 2.696 122.870 120.200 -0.043 0.000 2.409 294 E HA -0.081 4.273 4.350 0.007 0.000 0.198 294 E C 1.363 177.987 176.600 0.041 0.000 1.024 294 E CA 0.467 56.867 56.400 0.000 0.000 0.861 294 E CB -0.065 29.634 29.700 -0.002 0.000 0.788 294 E HN 0.742 nan 8.360 nan 0.000 0.521 295 E N 0.722 120.951 120.200 0.049 0.000 2.463 295 E HA -0.153 4.201 4.350 0.007 0.000 0.201 295 E C 1.642 178.413 176.600 0.285 0.000 1.045 295 E CA 0.237 56.721 56.400 0.140 0.000 0.872 295 E CB 0.064 29.827 29.700 0.105 0.000 0.797 295 E HN 0.253 nan 8.360 nan 0.000 0.538 296 L N 1.321 122.690 121.223 0.243 0.000 2.027 296 L HA -0.162 4.182 4.340 0.007 0.000 0.206 296 L C 1.494 178.405 176.870 0.070 0.000 1.074 296 L CA 1.866 56.824 54.840 0.197 0.000 0.745 296 L CB -0.258 41.879 42.059 0.129 0.000 0.898 296 L HN -0.044 nan 8.230 nan 0.000 0.433 297 D N -0.939 119.494 120.400 0.056 0.000 2.149 297 D HA -0.151 4.493 4.640 0.007 0.000 0.201 297 D C 2.285 178.610 176.300 0.042 0.000 0.972 297 D CA 0.758 54.777 54.000 0.031 0.000 0.835 297 D CB -0.096 40.717 40.800 0.022 0.000 0.966 297 D HN 0.229 nan 8.370 nan 0.000 0.476 298 R N 0.499 121.037 120.500 0.063 0.000 2.105 298 R HA -0.093 4.251 4.340 0.007 0.000 0.239 298 R C 2.181 178.520 176.300 0.066 0.000 1.135 298 R CA 0.705 56.844 56.100 0.065 0.000 0.967 298 R CB -0.163 30.185 30.300 0.081 0.000 0.861 298 R HN 0.024 nan 8.270 nan 0.000 0.442 299 V N 0.154 120.112 119.914 0.072 0.000 2.488 299 V HA -0.126 3.998 4.120 0.007 0.000 0.246 299 V C 1.992 178.095 176.094 0.016 0.000 1.046 299 V CA 1.274 63.599 62.300 0.041 0.000 1.053 299 V CB -0.179 31.642 31.823 -0.004 0.000 0.679 299 V HN 0.301 nan 8.190 nan 0.000 0.458 300 L N -0.408 120.820 121.223 0.009 0.000 2.156 300 L HA -0.108 4.236 4.340 0.007 0.000 0.208 300 L C 2.251 179.150 176.870 0.048 0.000 1.095 300 L CA 1.164 56.016 54.840 0.021 0.000 0.770 300 L CB -0.554 41.504 42.059 -0.001 0.000 0.914 300 L HN 0.313 nan 8.230 nan 0.000 0.439 301 D N 0.025 120.449 120.400 0.040 0.000 2.117 301 D HA -0.188 4.456 4.640 0.007 0.000 0.197 301 D C 2.094 178.419 176.300 0.042 0.000 0.987 301 D CA 1.060 55.084 54.000 0.041 0.000 0.829 301 D CB 0.047 40.868 40.800 0.034 0.000 0.961 301 D HN 0.311 nan 8.370 nan 0.000 0.460 302 E N 0.016 120.240 120.200 0.039 0.000 2.106 302 E HA -0.085 4.269 4.350 0.007 0.000 0.192 302 E C 2.111 178.728 176.600 0.028 0.000 0.984 302 E CA 0.841 57.260 56.400 0.032 0.000 0.806 302 E CB -0.114 29.606 29.700 0.033 0.000 0.750 302 E HN 0.261 nan 8.360 nan 0.000 0.458 303 G N 1.066 109.895 108.800 0.048 0.000 2.421 303 G HA2 -0.274 3.690 3.960 0.007 0.000 0.216 303 G HA3 -0.274 3.690 3.960 0.007 0.000 0.216 303 G C 1.663 176.578 174.900 0.025 0.000 1.171 303 G CA 0.981 46.120 45.100 0.065 0.000 0.775 303 G HN 0.359 nan 8.290 nan 0.000 0.543 304 A N 0.634 123.507 122.820 0.087 0.000 1.933 304 A HA -0.027 4.297 4.320 0.007 0.000 0.218 304 A C 2.169 179.755 177.584 0.004 0.000 1.175 304 A CA 1.945 54.023 52.037 0.069 0.000 0.628 304 A CB -0.376 18.693 19.000 0.115 0.000 0.814 304 A HN 0.466 nan 8.150 nan 0.000 0.444 305 E N -0.213 119.995 120.200 0.014 0.000 2.047 305 E HA -0.177 4.177 4.350 0.007 0.000 0.191 305 E C 2.081 178.681 176.600 -0.000 0.000 0.987 305 E CA 1.275 57.682 56.400 0.011 0.000 0.799 305 E CB -0.140 29.570 29.700 0.017 0.000 0.752 305 E HN 0.574 nan 8.360 nan 0.000 0.449 306 K N 0.393 120.784 120.400 -0.014 0.000 2.057 306 K HA -0.113 4.211 4.320 0.007 0.000 0.207 306 K C 2.192 178.800 176.600 0.012 0.000 1.049 306 K CA 1.085 57.368 56.287 -0.007 0.000 0.931 306 K CB -0.123 32.358 32.500 -0.032 0.000 0.714 306 K HN 0.028 nan 8.250 nan 0.000 0.440 307 A N 1.764 124.525 122.820 -0.099 0.000 1.855 307 A HA -0.193 4.131 4.320 0.007 0.000 0.215 307 A C 1.888 179.515 177.584 0.071 0.000 1.191 307 A CA 1.654 53.628 52.037 -0.106 0.000 0.613 307 A CB -0.900 17.518 19.000 -0.970 0.000 0.829 307 A HN 0.374 nan 8.150 nan 0.000 0.442 308 N N -1.066 117.639 118.700 0.008 0.000 2.184 308 N HA -0.212 4.533 4.740 0.007 0.000 0.190 308 N C 2.007 177.532 175.510 0.024 0.000 1.011 308 N CA 0.943 54.018 53.050 0.042 0.000 0.867 308 N CB -0.017 38.493 38.487 0.038 0.000 0.993 308 N HN 0.303 nan 8.380 nan 0.000 0.433 309 R N 0.313 120.830 120.500 0.029 0.000 2.062 309 R HA -0.054 4.290 4.340 0.007 0.000 0.231 309 R C 2.222 178.529 176.300 0.011 0.000 1.136 309 R CA 0.867 56.979 56.100 0.020 0.000 0.948 309 R CB -1.041 29.276 30.300 0.028 0.000 0.845 309 R HN 0.162 nan 8.270 nan 0.000 0.430 310 V N 1.436 121.383 119.914 0.056 0.000 2.307 310 V HA -0.191 3.933 4.120 0.007 0.000 0.245 310 V C 2.592 178.605 176.094 -0.134 0.000 1.045 310 V CA 1.867 64.184 62.300 0.028 0.000 1.024 310 V CB -0.942 31.000 31.823 0.198 0.000 0.651 310 V HN 0.338 nan 8.190 nan 0.000 0.449 311 A N -0.686 122.009 122.820 -0.207 0.000 1.902 311 A HA -0.226 4.098 4.320 0.007 0.000 0.217 311 A C 2.512 179.962 177.584 -0.223 0.000 1.181 311 A CA 2.246 54.047 52.037 -0.395 0.000 0.623 311 A CB -0.829 17.936 19.000 -0.391 0.000 0.818 311 A HN 0.460 nan 8.150 nan 0.000 0.443 312 S N -0.751 114.880 115.700 -0.115 0.000 2.374 312 S HA -0.201 4.273 4.470 0.007 0.000 0.227 312 S C 2.065 176.608 174.600 -0.095 0.000 1.037 312 S CA 1.792 59.944 58.200 -0.080 0.000 1.024 312 S CB -0.281 62.896 63.200 -0.039 0.000 0.861 312 S HN 0.702 nan 8.310 nan 0.000 0.456 313 E N 1.030 121.170 120.200 -0.100 0.000 2.077 313 E HA -0.132 4.223 4.350 0.007 0.000 0.193 313 E C 1.933 178.446 176.600 -0.145 0.000 0.989 313 E CA 1.193 57.533 56.400 -0.101 0.000 0.800 313 E CB -0.393 29.256 29.700 -0.085 0.000 0.746 313 E HN 0.365 nan 8.360 nan 0.000 0.452 314 M N -0.374 119.104 119.600 -0.202 0.000 2.086 314 M HA -0.088 4.396 4.480 0.007 0.000 0.261 314 M C 2.049 178.206 176.300 -0.238 0.000 1.067 314 M CA 1.352 56.489 55.300 -0.271 0.000 1.116 314 M CB -0.634 31.755 32.600 -0.350 0.000 1.348 314 M HN 0.089 nan 8.290 nan 0.000 0.407 315 V N 0.397 120.194 119.914 -0.194 0.000 2.324 315 V HA -0.304 3.821 4.120 0.007 0.000 0.250 315 V C 2.666 178.699 176.094 -0.102 0.000 1.060 315 V CA 2.127 64.345 62.300 -0.137 0.000 1.042 315 V CB -0.839 30.922 31.823 -0.104 0.000 0.650 315 V HN 0.505 nan 8.190 nan 0.000 0.450 316 R N -0.273 120.170 120.500 -0.096 0.000 2.115 316 R HA -0.138 4.206 4.340 0.007 0.000 0.230 316 R C 2.358 178.614 176.300 -0.074 0.000 1.111 316 R CA 1.362 57.420 56.100 -0.070 0.000 0.976 316 R CB -0.093 30.170 30.300 -0.061 0.000 0.870 316 R HN 0.502 nan 8.270 nan 0.000 0.445 317 K N -0.366 119.970 120.400 -0.108 0.000 2.116 317 K HA -0.025 4.299 4.320 0.007 0.000 0.203 317 K C 2.148 178.698 176.600 -0.083 0.000 1.052 317 K CA 1.110 57.334 56.287 -0.105 0.000 0.952 317 K CB 0.025 32.432 32.500 -0.156 0.000 0.729 317 K HN 0.138 nan 8.250 nan 0.000 0.446 318 M N 0.680 120.211 119.600 -0.114 0.000 2.086 318 M HA -0.177 4.307 4.480 0.007 0.000 0.261 318 M C 1.864 178.163 176.300 -0.001 0.000 1.067 318 M CA 1.680 56.962 55.300 -0.030 0.000 1.116 318 M CB -0.178 32.355 32.600 -0.112 0.000 1.348 318 M HN 0.122 nan 8.290 nan 0.000 0.407 319 E N -0.068 120.114 120.200 -0.029 0.000 2.077 319 E HA -0.282 4.072 4.350 0.007 0.000 0.193 319 E C 1.974 178.555 176.600 -0.031 0.000 0.989 319 E CA 1.400 57.787 56.400 -0.021 0.000 0.800 319 E CB -0.193 29.500 29.700 -0.013 0.000 0.746 319 E HN 0.417 nan 8.360 nan 0.000 0.452 320 Q N 0.944 120.725 119.800 -0.031 0.000 2.096 320 Q HA -0.158 4.186 4.340 0.007 0.000 0.204 320 Q C 1.909 177.895 176.000 -0.024 0.000 0.982 320 Q CA 1.938 57.727 55.803 -0.022 0.000 0.850 320 Q CB -0.230 28.494 28.738 -0.022 0.000 0.901 320 Q HN 0.233 nan 8.270 nan 0.000 0.422 321 A N -0.260 122.531 122.820 -0.047 0.000 1.968 321 A HA -0.044 4.280 4.320 0.007 0.000 0.217 321 A C 2.006 179.465 177.584 -0.207 0.000 1.169 321 A CA 1.383 53.371 52.037 -0.082 0.000 0.638 321 A CB -0.336 18.605 19.000 -0.098 0.000 0.812 321 A HN 0.502 nan 8.150 nan 0.000 0.446 322 M N -1.988 117.435 119.600 -0.295 0.000 2.435 322 M HA 0.153 4.637 4.480 0.007 0.000 0.265 322 M C 1.320 177.611 176.300 -0.015 0.000 1.104 322 M CA 1.032 56.189 55.300 -0.238 0.000 1.140 322 M CB 0.241 32.708 32.600 -0.222 0.000 1.372 322 M HN 0.643 nan 8.290 nan 0.000 0.456 323 G N 1.927 110.719 108.800 -0.014 0.000 2.167 323 G HA2 -0.162 3.802 3.960 0.007 0.000 0.194 323 G HA3 -0.162 3.802 3.960 0.007 0.000 0.194 323 G C -0.266 174.644 174.900 0.017 0.000 1.027 323 G CA -0.496 44.612 45.100 0.014 0.000 0.717 323 G HN 0.315 nan 8.290 nan 0.000 0.501 324 L N 0.234 121.464 121.223 0.012 0.000 2.350 324 L HA 0.559 4.903 4.340 0.007 0.000 0.275 324 L C 1.769 178.649 176.870 0.016 0.000 1.099 324 L CA 0.621 55.476 54.840 0.024 0.000 0.808 324 L CB 0.950 43.029 42.059 0.035 0.000 1.149 324 L HN 0.948 nan 8.230 nan 0.000 0.442 325 G N 3.765 112.576 108.800 0.017 0.000 2.622 325 G HA2 -0.287 3.677 3.960 0.007 0.000 0.307 325 G HA3 -0.287 3.677 3.960 0.007 0.000 0.307 325 G C 0.048 174.952 174.900 0.007 0.000 1.226 325 G CA 0.202 45.308 45.100 0.010 0.000 0.997 325 G HN 0.655 nan 8.290 nan 0.000 0.551 326 R N 0.000 120.501 120.500 0.002 0.000 2.786 326 R HA 0.000 4.344 4.340 0.007 0.000 0.208 326 R CA 0.000 56.100 56.100 0.001 0.000 0.921 326 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535