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 3d5q_1_B DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVSGI VHMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY STSY 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.019 176.000 0.032 0.000 1.003 21 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 21 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 22 P HA 0.136 nan 4.420 nan 0.000 0.269 22 P C -0.068 177.251 177.300 0.032 0.000 1.215 22 P CA -0.322 62.795 63.100 0.028 0.000 0.780 22 P CB 0.676 32.391 31.700 0.025 0.000 0.898 23 L N 2.622 123.866 121.223 0.036 0.000 2.704 23 L HA 0.017 4.292 4.340 -0.109 0.000 0.279 23 L C 0.548 177.440 176.870 0.036 0.000 1.147 23 L CA 0.025 54.886 54.840 0.036 0.000 0.994 23 L CB -1.163 40.921 42.059 0.041 0.000 1.332 23 L HN 0.363 nan 8.230 nan 0.000 0.471 24 N N 5.135 123.853 118.700 0.030 0.000 2.394 24 N HA 0.087 4.762 4.740 -0.109 0.000 0.277 24 N C -0.380 175.146 175.510 0.027 0.000 1.346 24 N CA 0.636 53.703 53.050 0.028 0.000 0.910 24 N CB 0.153 38.654 38.487 0.024 0.000 1.201 24 N HN 0.726 nan 8.380 nan 0.000 0.488 25 E N -0.149 120.070 120.200 0.032 0.000 5.859 25 E HA 0.006 4.291 4.350 -0.109 0.000 0.543 25 E C -1.693 174.936 176.600 0.048 0.000 1.284 25 E CA -0.822 55.596 56.400 0.031 0.000 2.961 25 E CB -0.052 29.661 29.700 0.022 0.000 0.821 25 E HN 0.143 nan 8.360 nan 0.000 0.270 26 E N 0.463 120.691 120.200 0.047 0.000 2.222 26 E HA 0.423 4.708 4.350 -0.109 0.000 0.267 26 E C -1.177 175.483 176.600 0.100 0.000 0.963 26 E CA -0.890 55.558 56.400 0.080 0.000 0.837 26 E CB 1.209 30.948 29.700 0.066 0.000 1.183 26 E HN 0.435 nan 8.360 nan 0.000 0.403 27 F N 3.488 123.436 119.950 -0.002 0.000 2.529 27 F HA 0.114 4.575 4.527 -0.109 0.000 0.365 27 F C 0.297 176.095 175.800 -0.005 0.000 1.102 27 F CA 0.161 58.157 58.000 -0.006 0.000 1.271 27 F CB 0.374 39.367 39.000 -0.012 0.000 1.120 27 F HN 0.275 nan 8.300 nan 0.000 0.579 28 R N 6.607 126.558 120.500 -0.915 0.000 2.621 28 R HA 0.389 4.664 4.340 -0.109 0.000 0.284 28 R C -2.625 173.023 176.300 -1.086 0.000 0.998 28 R CA -1.947 53.678 56.100 -0.792 0.000 0.895 28 R CB 1.300 31.396 30.300 -0.341 0.000 1.195 28 R HN 0.274 nan 8.270 nan 0.000 0.450 29 P HA -0.230 nan 4.420 nan 0.000 0.218 29 P C 0.089 177.262 177.300 -0.212 0.000 1.146 29 P CA 1.460 64.357 63.100 -0.338 0.000 0.820 29 P CB 0.312 31.956 31.700 -0.094 0.000 0.778 30 E N -1.052 119.015 120.200 -0.220 0.000 2.358 30 E HA 0.012 4.297 4.350 -0.109 0.000 0.195 30 E C 2.050 178.588 176.600 -0.103 0.000 1.010 30 E CA 0.446 56.774 56.400 -0.120 0.000 0.856 30 E CB -0.831 28.811 29.700 -0.098 0.000 0.795 30 E HN 0.204 nan 8.360 nan 0.000 0.504 31 M N 0.111 119.611 119.600 -0.167 0.000 2.255 31 M HA -0.178 4.237 4.480 -0.109 0.000 0.259 31 M C 1.158 177.457 176.300 -0.002 0.000 1.071 31 M CA 1.094 56.344 55.300 -0.083 0.000 1.074 31 M CB 0.054 32.601 32.600 -0.087 0.000 1.384 31 M HN 0.154 nan 8.290 nan 0.000 0.415 32 L N -0.787 120.445 121.223 0.015 0.000 2.463 32 L HA 0.120 4.395 4.340 -0.109 0.000 0.219 32 L C 1.152 178.050 176.870 0.047 0.000 1.088 32 L CA 0.668 55.544 54.840 0.060 0.000 0.849 32 L CB -0.847 41.275 42.059 0.106 0.000 1.012 32 L HN 0.345 nan 8.230 nan 0.000 0.468 33 Q N 0.315 120.128 119.800 0.022 0.000 2.286 33 Q HA 0.151 4.426 4.340 -0.109 0.000 0.290 33 Q C 1.126 177.153 176.000 0.045 0.000 1.049 33 Q CA 1.164 56.980 55.803 0.022 0.000 0.923 33 Q CB 0.466 29.204 28.738 -0.001 0.000 1.183 33 Q HN 0.526 nan 8.270 nan 0.000 0.383 34 G N 3.581 112.428 108.800 0.078 0.000 2.267 34 G HA2 -0.228 3.667 3.960 -0.109 0.000 0.257 34 G HA3 -0.228 3.667 3.960 -0.109 0.000 0.257 34 G C -0.255 174.751 174.900 0.177 0.000 0.998 34 G CA 0.218 45.408 45.100 0.150 0.000 0.620 34 G HN 0.558 nan 8.290 nan 0.000 0.529 35 K N 1.191 121.662 120.400 0.118 0.000 2.368 35 K HA 0.355 4.610 4.320 -0.109 0.000 0.282 35 K C 0.313 176.980 176.600 0.111 0.000 1.035 35 K CA -0.031 56.307 56.287 0.085 0.000 0.973 35 K CB 0.917 33.454 32.500 0.061 0.000 0.957 35 K HN 0.389 nan 8.250 nan 0.000 0.474 36 K N 1.799 122.227 120.400 0.047 0.000 2.273 36 K HA 0.248 4.503 4.320 -0.109 0.000 0.287 36 K C -0.476 176.147 176.600 0.039 0.000 1.089 36 K CA -0.374 55.935 56.287 0.038 0.000 0.909 36 K CB 0.784 33.243 32.500 -0.069 0.000 1.123 36 K HN 0.164 nan 8.250 nan 0.000 0.473 37 V N 5.107 125.063 119.914 0.071 0.000 2.448 37 V HA 0.366 4.421 4.120 -0.109 0.000 0.295 37 V C 0.083 176.218 176.094 0.069 0.000 1.025 37 V CA -0.911 61.424 62.300 0.058 0.000 0.859 37 V CB 1.439 33.301 31.823 0.064 0.000 0.988 37 V HN 0.666 nan 8.190 nan 0.000 0.431 38 I N 4.460 125.068 120.570 0.063 0.000 2.472 38 I HA 0.475 4.580 4.170 -0.109 0.000 0.290 38 I C -0.595 175.589 176.117 0.112 0.000 1.016 38 I CA -0.429 60.941 61.300 0.117 0.000 1.348 38 I CB 1.832 39.920 38.000 0.146 0.000 1.417 38 I HN 0.306 nan 8.210 nan 0.000 0.521 39 V N 3.983 123.983 119.914 0.142 0.000 2.638 39 V HA 0.373 4.428 4.120 -0.109 0.000 0.306 39 V C 0.119 176.274 176.094 0.103 0.000 1.052 39 V CA -0.655 61.696 62.300 0.085 0.000 0.885 39 V CB 1.934 33.790 31.823 0.056 0.000 0.999 39 V HN 0.882 nan 8.190 nan 0.000 0.424 40 T N 0.042 114.632 114.554 0.061 0.000 2.936 40 T HA 0.636 4.921 4.350 -0.109 0.000 0.282 40 T C 0.951 175.709 174.700 0.097 0.000 1.003 40 T CA 0.117 62.253 62.100 0.060 0.000 1.005 40 T CB 1.509 70.465 68.868 0.147 0.000 1.097 40 T HN 2.110 nan 8.240 nan 0.000 0.532 41 G N 0.142 109.006 108.800 0.107 0.000 2.395 41 G HA2 0.001 3.896 3.960 -0.109 0.000 0.300 41 G HA3 0.001 3.896 3.960 -0.109 0.000 0.300 41 G C 0.569 175.498 174.900 0.049 0.000 0.998 41 G CA 0.151 45.319 45.100 0.114 0.000 1.046 41 G HN 1.553 nan 8.290 nan 0.000 0.513 42 A N -0.258 122.577 122.820 0.024 0.000 2.545 42 A HA 0.651 4.905 4.320 -0.109 0.000 0.277 42 A C 1.934 179.495 177.584 -0.039 0.000 1.301 42 A CA 1.237 53.269 52.037 -0.008 0.000 0.935 42 A CB -0.019 18.989 19.000 0.014 0.000 1.093 42 A HN 1.509 nan 8.150 nan 0.000 0.519 43 S N -0.624 115.061 115.700 -0.026 0.000 2.492 43 S HA 0.223 4.627 4.470 -0.109 0.000 0.218 43 S C 0.784 175.358 174.600 -0.043 0.000 1.016 43 S CA 0.078 58.256 58.200 -0.037 0.000 0.916 43 S CB 0.119 63.302 63.200 -0.028 0.000 0.791 43 S HN 0.482 nan 8.310 nan 0.000 0.513 44 K N -0.152 120.227 120.400 -0.036 0.000 2.197 44 K HA 0.637 4.891 4.320 -0.109 0.000 0.247 44 K C 0.909 177.487 176.600 -0.037 0.000 1.077 44 K CA -0.753 55.516 56.287 -0.029 0.000 0.882 44 K CB -0.108 32.387 32.500 -0.009 0.000 1.396 44 K HN 0.147 nan 8.250 nan 0.000 0.482 45 G N 1.176 109.964 108.800 -0.019 0.000 2.529 45 G HA2 -0.339 3.556 3.960 -0.109 0.000 0.491 45 G HA3 -0.339 3.556 3.960 -0.109 0.000 0.491 45 G C 0.998 175.881 174.900 -0.029 0.000 1.387 45 G CA 0.916 46.009 45.100 -0.013 0.000 0.928 45 G HN 0.642 nan 8.290 nan 0.000 0.515 46 I N 1.217 121.778 120.570 -0.015 0.000 2.290 46 I HA -0.245 3.860 4.170 -0.109 0.000 0.253 46 I C 2.951 179.045 176.117 -0.039 0.000 1.112 46 I CA 2.003 63.288 61.300 -0.024 0.000 1.377 46 I CB -0.594 37.392 38.000 -0.023 0.000 1.060 46 I HN 0.601 nan 8.210 nan 0.000 0.428 47 G N 0.053 108.829 108.800 -0.040 0.000 2.402 47 G HA2 -0.231 3.664 3.960 -0.109 0.000 0.216 47 G HA3 -0.231 3.664 3.960 -0.109 0.000 0.216 47 G C 1.723 176.555 174.900 -0.113 0.000 1.162 47 G CA 0.585 45.657 45.100 -0.048 0.000 0.777 47 G HN 0.273 nan 8.290 nan 0.000 0.539 48 R N 0.357 120.752 120.500 -0.174 0.000 2.070 48 R HA -0.100 4.175 4.340 -0.109 0.000 0.232 48 R C 2.530 178.512 176.300 -0.530 0.000 1.138 48 R CA 1.668 57.529 56.100 -0.398 0.000 0.936 48 R CB -0.236 29.844 30.300 -0.366 0.000 0.839 48 R HN 0.199 nan 8.270 nan 0.000 0.429 49 E N 0.357 120.393 120.200 -0.273 0.000 2.233 49 E HA -0.271 4.014 4.350 -0.109 0.000 0.199 49 E C 1.928 178.545 176.600 0.028 0.000 1.004 49 E CA 1.542 57.885 56.400 -0.095 0.000 0.819 49 E CB -0.277 29.444 29.700 0.035 0.000 0.738 49 E HN 0.537 nan 8.360 nan 0.000 0.478 50 M N -0.135 119.460 119.600 -0.009 0.000 2.236 50 M HA -0.024 4.391 4.480 -0.109 0.000 0.266 50 M C 2.351 178.683 176.300 0.053 0.000 1.070 50 M CA 1.108 56.446 55.300 0.063 0.000 1.137 50 M CB -0.178 32.426 32.600 0.007 0.000 1.378 50 M HN 0.112 nan 8.290 nan 0.000 0.426 51 A N 0.378 123.169 122.820 -0.048 0.000 1.841 51 A HA -0.209 4.046 4.320 -0.109 0.000 0.216 51 A C 1.793 179.438 177.584 0.101 0.000 1.199 51 A CA 1.622 53.652 52.037 -0.012 0.000 0.621 51 A CB -1.218 17.718 19.000 -0.107 0.000 0.835 51 A HN 0.403 nan 8.150 nan 0.000 0.445 52 Y N 0.316 120.590 120.300 -0.043 0.000 1.977 52 Y HA -0.317 4.168 4.550 -0.108 0.000 0.264 52 Y C 2.674 178.498 175.900 -0.126 0.000 1.167 52 Y CA 1.388 59.401 58.100 -0.145 0.000 1.102 52 Y CB -1.662 36.689 38.460 -0.182 0.000 0.948 52 Y HN 0.487 nan 8.280 nan 0.000 0.489 53 H N -0.196 118.970 119.070 0.160 0.000 2.289 53 H HA -0.193 4.298 4.556 -0.108 0.000 0.294 53 H C 2.454 177.821 175.328 0.067 0.000 1.095 53 H CA 2.035 58.135 56.048 0.087 0.000 1.256 53 H CB -0.780 29.019 29.762 0.060 0.000 1.359 53 H HN 0.313 nan 8.280 nan 0.000 0.487 54 L N 0.225 121.561 121.223 0.187 0.000 2.127 54 L HA -0.175 4.100 4.340 -0.109 0.000 0.211 54 L C 2.951 179.866 176.870 0.075 0.000 1.089 54 L CA 0.874 55.786 54.840 0.121 0.000 0.757 54 L CB -0.543 41.575 42.059 0.098 0.000 0.899 54 L HN 0.223 nan 8.230 nan 0.000 0.434 55 A N 0.305 123.160 122.820 0.060 0.000 1.877 55 A HA -0.215 4.040 4.320 -0.109 0.000 0.216 55 A C 2.378 179.948 177.584 -0.024 0.000 1.186 55 A CA 1.678 53.714 52.037 -0.002 0.000 0.620 55 A CB -0.360 18.618 19.000 -0.036 0.000 0.822 55 A HN 0.312 nan 8.150 nan 0.000 0.443 56 K N -0.782 119.611 120.400 -0.011 0.000 2.032 56 K HA -0.119 4.136 4.320 -0.109 0.000 0.209 56 K C 1.816 178.426 176.600 0.016 0.000 1.048 56 K CA 1.815 58.099 56.287 -0.005 0.000 0.927 56 K CB -0.344 32.175 32.500 0.031 0.000 0.712 56 K HN 0.530 nan 8.250 nan 0.000 0.441 57 M N -0.188 119.441 119.600 0.048 0.000 2.686 57 M HA 0.019 4.434 4.480 -0.109 0.000 0.246 57 M C 0.770 177.079 176.300 0.014 0.000 1.096 57 M CA 0.817 56.141 55.300 0.041 0.000 1.076 57 M CB 0.213 32.859 32.600 0.076 0.000 1.504 57 M HN 0.458 nan 8.290 nan 0.000 0.524 58 G N 0.851 109.648 108.800 -0.005 0.000 2.137 58 G HA2 -0.184 3.711 3.960 -0.109 0.000 0.237 58 G HA3 -0.184 3.711 3.960 -0.109 0.000 0.237 58 G C 0.107 174.985 174.900 -0.037 0.000 1.002 58 G CA 0.024 45.104 45.100 -0.034 0.000 0.702 58 G HN 0.706 nan 8.290 nan 0.000 0.515 59 A N 0.163 122.982 122.820 -0.001 0.000 2.332 59 A HA 0.644 4.899 4.320 -0.109 0.000 0.258 59 A C 0.539 178.121 177.584 -0.004 0.000 1.087 59 A CA -0.382 51.679 52.037 0.041 0.000 0.802 59 A CB 0.292 19.337 19.000 0.075 0.000 1.042 59 A HN 0.482 nan 8.150 nan 0.000 0.489 60 H N -0.148 118.938 119.070 0.027 0.000 2.652 60 H HA 0.405 4.896 4.556 -0.109 0.000 0.349 60 H C -0.145 175.211 175.328 0.047 0.000 1.099 60 H CA 0.589 56.658 56.048 0.035 0.000 1.417 60 H CB 1.170 30.951 29.762 0.033 0.000 1.457 60 H HN 0.599 nan 8.280 nan 0.000 0.568 61 V N 0.450 120.460 119.914 0.160 0.000 2.760 61 V HA 0.521 4.576 4.120 -0.109 0.000 0.309 61 V C -0.731 175.461 176.094 0.163 0.000 1.077 61 V CA -0.857 61.524 62.300 0.135 0.000 0.910 61 V CB 1.819 33.702 31.823 0.100 0.000 1.008 61 V HN 0.414 nan 8.190 nan 0.000 0.424 62 V N 5.009 125.017 119.914 0.158 0.000 2.419 62 V HA 0.604 4.659 4.120 -0.109 0.000 0.287 62 V C 0.246 176.492 176.094 0.254 0.000 1.017 62 V CA -0.217 62.198 62.300 0.192 0.000 0.844 62 V CB 1.224 33.100 31.823 0.087 0.000 1.011 62 V HN 1.170 nan 8.190 nan 0.000 0.429 63 V N 1.760 121.833 119.914 0.266 0.000 3.134 63 V HA 0.999 5.054 4.120 -0.109 0.000 0.313 63 V C 0.013 176.300 176.094 0.321 0.000 1.069 63 V CA -0.115 62.331 62.300 0.243 0.000 1.048 63 V CB 1.790 33.713 31.823 0.168 0.000 1.119 63 V HN 0.943 nan 8.190 nan 0.000 0.461 64 T N 0.011 114.681 114.554 0.193 0.000 2.786 64 T HA 0.799 5.084 4.350 -0.109 0.000 0.316 64 T C -0.753 173.958 174.700 0.019 0.000 1.503 64 T CA 0.533 62.713 62.100 0.134 0.000 1.019 64 T CB 1.312 70.109 68.868 -0.119 0.000 1.415 64 T HN 2.670 nan 8.240 nan 0.000 0.496 65 A N 1.857 124.679 122.820 0.004 0.000 2.396 65 A HA 0.583 4.838 4.320 -0.109 0.000 0.291 65 A C 0.157 177.702 177.584 -0.065 0.000 1.021 65 A CA -0.145 51.867 52.037 -0.043 0.000 0.563 65 A CB -0.105 18.885 19.000 -0.018 0.000 1.507 65 A HN 0.784 nan 8.150 nan 0.000 0.646 66 R N 0.046 120.499 120.500 -0.079 0.000 2.074 66 R HA 0.195 4.470 4.340 -0.109 0.000 0.218 66 R C 0.215 176.473 176.300 -0.071 0.000 1.137 66 R CA 1.104 57.143 56.100 -0.102 0.000 0.998 66 R CB -0.123 30.115 30.300 -0.103 0.000 0.895 66 R HN 0.627 nan 8.270 nan 0.000 0.442 67 S N 2.908 118.571 115.700 -0.061 0.000 2.437 67 S HA 0.027 4.431 4.470 -0.109 0.000 0.304 67 S C 0.804 175.347 174.600 -0.095 0.000 1.167 67 S CA -0.082 58.080 58.200 -0.064 0.000 1.106 67 S CB 0.844 64.011 63.200 -0.054 0.000 1.099 67 S HN 0.286 nan 8.310 nan 0.000 0.524 68 K N 3.074 123.412 120.400 -0.103 0.000 2.097 68 K HA -0.108 4.147 4.320 -0.109 0.000 0.205 68 K C 1.695 178.132 176.600 -0.272 0.000 1.050 68 K CA 0.847 57.004 56.287 -0.218 0.000 0.938 68 K CB -0.030 32.412 32.500 -0.096 0.000 0.718 68 K HN 0.499 nan 8.250 nan 0.000 0.442 69 E N 1.127 121.241 120.200 -0.143 0.000 2.048 69 E HA -0.236 4.049 4.350 -0.109 0.000 0.202 69 E C 2.084 178.610 176.600 -0.124 0.000 1.021 69 E CA 2.631 58.964 56.400 -0.112 0.000 0.825 69 E CB -0.167 29.496 29.700 -0.062 0.000 0.756 69 E HN 0.629 nan 8.360 nan 0.000 0.454 70 T N -0.871 113.621 114.554 -0.104 0.000 2.951 70 T HA -0.047 4.238 4.350 -0.109 0.000 0.268 70 T C 2.135 176.775 174.700 -0.099 0.000 1.073 70 T CA 0.571 62.625 62.100 -0.076 0.000 1.134 70 T CB -0.322 68.516 68.868 -0.051 0.000 0.884 70 T HN 0.102 nan 8.240 nan 0.000 0.479 71 L N 0.286 121.399 121.223 -0.183 0.000 2.201 71 L HA -0.043 4.232 4.340 -0.109 0.000 0.212 71 L C 3.234 179.924 176.870 -0.301 0.000 1.105 71 L CA 1.111 55.815 54.840 -0.227 0.000 0.775 71 L CB -0.479 41.394 42.059 -0.310 0.000 0.913 71 L HN 0.339 nan 8.230 nan 0.000 0.440 72 Q N -0.207 119.362 119.800 -0.385 0.000 2.079 72 Q HA -0.174 4.101 4.340 -0.109 0.000 0.200 72 Q C 2.199 178.186 176.000 -0.021 0.000 0.974 72 Q CA 1.048 56.725 55.803 -0.209 0.000 0.840 72 Q CB 0.099 28.744 28.738 -0.156 0.000 0.898 72 Q HN 0.396 nan 8.270 nan 0.000 0.430 73 K N 0.241 120.631 120.400 -0.016 0.000 2.044 73 K HA -0.143 4.111 4.320 -0.109 0.000 0.210 73 K C 2.169 178.849 176.600 0.133 0.000 1.049 73 K CA 1.108 57.422 56.287 0.045 0.000 0.927 73 K CB -0.819 31.701 32.500 0.032 0.000 0.713 73 K HN 0.100 nan 8.250 nan 0.000 0.443 74 V N 1.457 121.457 119.914 0.144 0.000 2.287 74 V HA -0.204 3.851 4.120 -0.109 0.000 0.248 74 V C 2.567 178.819 176.094 0.262 0.000 1.053 74 V CA 1.506 63.962 62.300 0.260 0.000 1.027 74 V CB -0.471 31.415 31.823 0.104 0.000 0.646 74 V HN 0.003 nan 8.190 nan 0.000 0.447 75 V N -0.416 119.605 119.914 0.178 0.000 2.490 75 V HA -0.237 3.818 4.120 -0.109 0.000 0.250 75 V C 2.532 178.702 176.094 0.126 0.000 1.061 75 V CA 2.170 64.573 62.300 0.171 0.000 1.064 75 V CB -0.520 31.454 31.823 0.252 0.000 0.670 75 V HN 0.528 nan 8.190 nan 0.000 0.461 76 S N -1.098 114.678 115.700 0.127 0.000 2.345 76 S HA -0.212 4.192 4.470 -0.109 0.000 0.220 76 S C 2.038 176.705 174.600 0.111 0.000 1.031 76 S CA 1.638 59.895 58.200 0.094 0.000 0.996 76 S CB -0.394 62.852 63.200 0.077 0.000 0.882 76 S HN 0.764 nan 8.310 nan 0.000 0.445 77 H N 0.899 119.976 119.070 0.013 0.000 2.352 77 H HA -0.056 4.435 4.556 -0.108 0.000 0.299 77 H C 2.175 177.449 175.328 -0.090 0.000 1.097 77 H CA 1.393 57.383 56.048 -0.097 0.000 1.311 77 H CB -0.903 28.708 29.762 -0.252 0.000 1.377 77 H HN 0.386 nan 8.280 nan 0.000 0.504 78 C N -0.021 119.266 119.300 -0.021 0.000 2.429 78 C HA -0.092 4.303 4.460 -0.109 0.000 0.277 78 C C 3.064 178.006 174.990 -0.080 0.000 1.262 78 C CA 0.896 59.880 59.018 -0.056 0.000 1.733 78 C CB -1.206 26.583 27.740 0.082 0.000 2.010 78 C HN 0.498 nan 8.230 nan 0.000 0.483 79 L N 0.526 121.725 121.223 -0.039 0.000 2.005 79 L HA -0.151 4.124 4.340 -0.109 0.000 0.207 79 L C 2.766 179.603 176.870 -0.054 0.000 1.072 79 L CA 1.581 56.391 54.840 -0.050 0.000 0.744 79 L CB -0.784 41.255 42.059 -0.033 0.000 0.895 79 L HN 0.385 nan 8.230 nan 0.000 0.433 80 E N 0.069 120.249 120.200 -0.033 0.000 2.130 80 E HA -0.257 4.028 4.350 -0.109 0.000 0.196 80 E C 2.260 178.816 176.600 -0.073 0.000 0.998 80 E CA 1.208 57.593 56.400 -0.025 0.000 0.806 80 E CB -0.167 29.555 29.700 0.037 0.000 0.738 80 E HN 0.483 nan 8.360 nan 0.000 0.459 81 L N -0.866 120.258 121.223 -0.165 0.000 2.395 81 L HA -0.023 4.252 4.340 -0.109 0.000 0.218 81 L C 1.417 178.207 176.870 -0.133 0.000 1.130 81 L CA 0.832 55.538 54.840 -0.223 0.000 0.826 81 L CB 0.147 41.922 42.059 -0.473 0.000 0.941 81 L HN 0.376 nan 8.230 nan 0.000 0.451 82 G N -1.032 107.705 108.800 -0.104 0.000 2.173 82 G HA2 -0.131 3.764 3.960 -0.109 0.000 0.142 82 G HA3 -0.131 3.764 3.960 -0.109 0.000 0.142 82 G C 0.353 175.203 174.900 -0.083 0.000 1.019 82 G CA -0.212 44.840 45.100 -0.079 0.000 0.699 82 G HN 0.398 nan 8.290 nan 0.000 0.495 83 A N 0.399 123.167 122.820 -0.088 0.000 2.555 83 A HA 0.619 4.874 4.320 -0.109 0.000 0.233 83 A C 1.814 179.302 177.584 -0.160 0.000 1.060 83 A CA 1.262 53.238 52.037 -0.101 0.000 0.759 83 A CB 0.344 19.297 19.000 -0.078 0.000 0.995 83 A HN 1.809 nan 8.150 nan 0.000 0.506 84 A N 1.064 123.726 122.820 -0.264 0.000 2.209 84 A HA 0.419 4.674 4.320 -0.109 0.000 0.212 84 A C 0.991 178.306 177.584 -0.447 0.000 1.158 84 A CA 1.413 53.203 52.037 -0.412 0.000 0.742 84 A CB -0.405 18.191 19.000 -0.673 0.000 0.790 84 A HN 2.022 nan 8.150 nan 0.000 0.472 85 S N -3.027 112.483 115.700 -0.317 0.000 2.715 85 S HA 0.516 4.921 4.470 -0.109 0.000 0.290 85 S C -1.569 172.969 174.600 -0.103 0.000 1.008 85 S CA 0.186 58.291 58.200 -0.159 0.000 0.850 85 S CB 0.416 63.643 63.200 0.045 0.000 1.059 85 S HN 1.751 nan 8.310 nan 0.000 0.455 86 A N 4.066 126.760 122.820 -0.210 0.000 2.500 86 A HA 0.712 4.967 4.320 -0.109 0.000 0.288 86 A C -1.216 176.145 177.584 -0.372 0.000 1.045 86 A CA -0.622 51.327 52.037 -0.147 0.000 0.830 86 A CB 0.762 19.726 19.000 -0.060 0.000 1.337 86 A HN 0.827 nan 8.150 nan 0.000 0.400 87 H N 0.542 119.654 119.070 0.070 0.000 2.908 87 H HA 0.716 5.206 4.556 -0.109 0.000 0.350 87 H C -1.184 174.227 175.328 0.138 0.000 1.217 87 H CA -0.372 55.700 56.048 0.040 0.000 1.168 87 H CB 2.116 31.839 29.762 -0.064 0.000 1.891 87 H HN 0.833 nan 8.280 nan 0.000 0.566 88 Y N -1.008 119.438 120.300 0.243 0.000 2.576 88 Y HA 0.732 5.216 4.550 -0.109 0.000 0.346 88 Y C -1.362 174.674 175.900 0.228 0.000 1.018 88 Y CA -1.300 56.929 58.100 0.214 0.000 1.050 88 Y CB 1.525 40.077 38.460 0.154 0.000 1.280 88 Y HN 0.413 nan 8.280 nan 0.000 0.474 89 I N 2.546 123.376 120.570 0.434 0.000 2.563 89 I HA 0.593 4.698 4.170 -0.109 0.000 0.285 89 I C -0.706 175.724 176.117 0.522 0.000 1.123 89 I CA -1.117 60.420 61.300 0.394 0.000 1.059 89 I CB 1.812 40.060 38.000 0.414 0.000 1.229 89 I HN 0.966 nan 8.210 nan 0.000 0.442 90 A N 4.468 127.552 122.820 0.440 0.000 2.302 90 A HA 0.963 5.218 4.320 -0.109 0.000 0.285 90 A C 0.230 177.810 177.584 -0.007 0.000 1.105 90 A CA -0.070 52.101 52.037 0.225 0.000 0.816 90 A CB 1.049 20.138 19.000 0.150 0.000 1.067 90 A HN 0.978 nan 8.150 nan 0.000 0.489 91 G N -0.765 107.830 108.800 -0.342 0.000 2.384 91 G HA2 0.473 4.368 3.960 -0.109 0.000 0.300 91 G HA3 0.473 4.368 3.960 -0.109 0.000 0.300 91 G C -0.685 173.712 174.900 -0.838 0.000 1.582 91 G CA 0.073 44.518 45.100 -1.092 0.000 0.875 91 G HN 1.110 nan 8.290 nan 0.000 0.628 92 T N 1.327 115.475 114.554 -0.677 0.000 2.817 92 T HA 0.410 4.695 4.350 -0.109 0.000 0.293 92 T C 1.547 176.109 174.700 -0.230 0.000 0.964 92 T CA -0.530 61.366 62.100 -0.339 0.000 1.085 92 T CB 0.470 69.219 68.868 -0.198 0.000 0.921 92 T HN 0.361 nan 8.240 nan 0.000 0.502 93 M N 3.731 123.251 119.600 -0.134 0.000 2.740 93 M HA 0.093 4.508 4.480 -0.109 0.000 0.230 93 M C 1.453 177.776 176.300 0.038 0.000 1.100 93 M CA 0.639 55.921 55.300 -0.030 0.000 1.047 93 M CB -0.988 31.476 32.600 -0.228 0.000 1.652 93 M HN 0.754 nan 8.290 nan 0.000 0.528 94 E N 0.186 120.392 120.200 0.009 0.000 2.358 94 E HA -0.099 4.186 4.350 -0.109 0.000 0.195 94 E C 0.302 176.927 176.600 0.042 0.000 1.010 94 E CA 0.390 56.808 56.400 0.031 0.000 0.856 94 E CB 0.215 29.922 29.700 0.011 0.000 0.795 94 E HN 0.291 nan 8.360 nan 0.000 0.504 95 D N 0.126 120.558 120.400 0.054 0.000 2.460 95 D HA 0.052 4.626 4.640 -0.109 0.000 0.232 95 D C 0.942 177.328 176.300 0.144 0.000 1.079 95 D CA -0.233 53.817 54.000 0.084 0.000 0.864 95 D CB 0.750 41.589 40.800 0.065 0.000 1.048 95 D HN -0.162 nan 8.370 nan 0.000 0.523 96 M N 1.903 121.562 119.600 0.098 0.000 2.279 96 M HA -0.101 4.314 4.480 -0.109 0.000 0.264 96 M C 1.622 177.974 176.300 0.088 0.000 1.062 96 M CA 0.941 56.291 55.300 0.084 0.000 1.099 96 M CB -1.115 31.514 32.600 0.048 0.000 1.394 96 M HN 0.309 nan 8.290 nan 0.000 0.426 97 T N 0.996 115.610 114.554 0.100 0.000 2.674 97 T HA -0.151 4.134 4.350 -0.109 0.000 0.265 97 T C 1.524 176.293 174.700 0.116 0.000 1.039 97 T CA 1.430 63.584 62.100 0.091 0.000 1.150 97 T CB -0.477 68.443 68.868 0.088 0.000 0.864 97 T HN 0.354 nan 8.240 nan 0.000 0.427 98 F N 2.460 122.427 119.950 0.029 0.000 2.046 98 F HA -0.102 4.360 4.527 -0.108 0.000 0.297 98 F C 2.491 178.333 175.800 0.071 0.000 1.123 98 F CA 1.308 59.334 58.000 0.043 0.000 1.199 98 F CB -0.919 38.089 39.000 0.014 0.000 0.972 98 F HN 0.148 nan 8.300 nan 0.000 0.474 99 A N -0.104 122.720 122.820 0.008 0.000 1.927 99 A HA -0.330 3.925 4.320 -0.109 0.000 0.220 99 A C 2.284 179.807 177.584 -0.102 0.000 1.185 99 A CA 2.202 54.169 52.037 -0.117 0.000 0.639 99 A CB -1.189 17.844 19.000 0.054 0.000 0.820 99 A HN 0.694 nan 8.150 nan 0.000 0.451 100 E N -0.738 119.434 120.200 -0.046 0.000 2.072 100 E HA -0.212 4.073 4.350 -0.109 0.000 0.190 100 E C 2.174 178.738 176.600 -0.060 0.000 0.982 100 E CA 1.056 57.440 56.400 -0.025 0.000 0.803 100 E CB -0.187 29.512 29.700 -0.001 0.000 0.755 100 E HN 0.767 nan 8.360 nan 0.000 0.453 101 Q N -0.098 119.649 119.800 -0.088 0.000 2.020 101 Q HA -0.189 4.086 4.340 -0.109 0.000 0.202 101 Q C 2.014 177.920 176.000 -0.156 0.000 0.982 101 Q CA 1.791 57.535 55.803 -0.098 0.000 0.838 101 Q CB -0.364 28.342 28.738 -0.054 0.000 0.899 101 Q HN 0.314 nan 8.270 nan 0.000 0.423 102 F N 1.077 120.750 119.950 -0.462 0.000 2.050 102 F HA -0.390 4.070 4.527 -0.111 0.000 0.294 102 F C 2.000 177.653 175.800 -0.245 0.000 1.113 102 F CA 2.031 59.752 58.000 -0.464 0.000 1.225 102 F CB -0.774 37.780 39.000 -0.744 0.000 0.953 102 F HN -0.135 nan 8.300 nan 0.000 0.501 103 V N 0.731 120.495 119.914 -0.250 0.000 2.282 103 V HA -0.383 3.672 4.120 -0.109 0.000 0.249 103 V C 2.773 178.698 176.094 -0.282 0.000 1.057 103 V CA 2.178 64.309 62.300 -0.282 0.000 1.032 103 V CB -1.871 29.920 31.823 -0.053 0.000 0.645 103 V HN 0.632 nan 8.190 nan 0.000 0.447 104 A N -1.018 121.684 122.820 -0.196 0.000 1.883 104 A HA -0.305 3.950 4.320 -0.109 0.000 0.217 104 A C 2.209 179.669 177.584 -0.206 0.000 1.186 104 A CA 2.126 54.067 52.037 -0.161 0.000 0.624 104 A CB -0.520 18.414 19.000 -0.111 0.000 0.822 104 A HN 0.634 nan 8.150 nan 0.000 0.444 105 Q N -0.968 118.679 119.800 -0.255 0.000 2.079 105 Q HA -0.076 4.198 4.340 -0.109 0.000 0.200 105 Q C 2.442 178.245 176.000 -0.328 0.000 0.974 105 Q CA 1.250 56.900 55.803 -0.256 0.000 0.840 105 Q CB -0.333 28.266 28.738 -0.232 0.000 0.898 105 Q HN 0.693 nan 8.270 nan 0.000 0.430 106 A N 0.760 123.287 122.820 -0.488 0.000 1.930 106 A HA -0.082 4.172 4.320 -0.109 0.000 0.217 106 A C 2.239 179.647 177.584 -0.294 0.000 1.175 106 A CA 1.540 53.294 52.037 -0.472 0.000 0.627 106 A CB -1.015 17.541 19.000 -0.739 0.000 0.815 106 A HN 0.474 nan 8.150 nan 0.000 0.443 107 G N -0.181 108.465 108.800 -0.258 0.000 2.421 107 G HA2 -0.277 3.618 3.960 -0.109 0.000 0.216 107 G HA3 -0.277 3.618 3.960 -0.109 0.000 0.216 107 G C 1.635 176.439 174.900 -0.160 0.000 1.171 107 G CA 1.198 46.192 45.100 -0.177 0.000 0.775 107 G HN 0.577 nan 8.290 nan 0.000 0.543 108 K N 0.057 120.356 120.400 -0.168 0.000 2.044 108 K HA -0.066 4.189 4.320 -0.109 0.000 0.210 108 K C 2.407 178.911 176.600 -0.159 0.000 1.049 108 K CA 1.245 57.444 56.287 -0.147 0.000 0.927 108 K CB -0.318 32.095 32.500 -0.145 0.000 0.713 108 K HN 0.342 nan 8.250 nan 0.000 0.443 109 L N 0.084 121.181 121.223 -0.209 0.000 2.465 109 L HA -0.045 4.230 4.340 -0.109 0.000 0.224 109 L C 1.932 178.724 176.870 -0.129 0.000 1.145 109 L CA 0.697 55.394 54.840 -0.239 0.000 0.834 109 L CB 0.036 41.831 42.059 -0.439 0.000 0.944 109 L HN 0.266 nan 8.230 nan 0.000 0.451 110 M N -1.694 117.829 119.600 -0.129 0.000 2.289 110 M HA 0.302 4.717 4.480 -0.109 0.000 0.335 110 M C 1.015 177.207 176.300 -0.180 0.000 0.961 110 M CA 0.247 55.459 55.300 -0.147 0.000 1.018 110 M CB 1.177 33.697 32.600 -0.134 0.000 1.678 110 M HN 0.142 nan 8.290 nan 0.000 0.589 111 G N 2.025 110.743 108.800 -0.136 0.000 2.295 111 G HA2 0.006 3.901 3.960 -0.109 0.000 0.287 111 G HA3 0.006 3.901 3.960 -0.109 0.000 0.287 111 G C 0.331 175.163 174.900 -0.113 0.000 1.055 111 G CA 0.352 45.383 45.100 -0.116 0.000 0.922 111 G HN 0.900 nan 8.290 nan 0.000 0.503 112 G N -1.877 106.856 108.800 -0.112 0.000 2.331 112 G HA2 0.485 4.379 3.960 -0.109 0.000 0.402 112 G HA3 0.485 4.379 3.960 -0.109 0.000 0.402 112 G C -1.197 173.647 174.900 -0.093 0.000 1.275 112 G CA -0.160 44.884 45.100 -0.095 0.000 1.003 112 G HN 1.767 nan 8.290 nan 0.000 0.500 113 L N -0.358 120.823 121.223 -0.070 0.000 2.565 113 L HA 0.693 4.968 4.340 -0.109 0.000 0.261 113 L C -0.332 176.518 176.870 -0.035 0.000 0.932 113 L CA -0.464 54.344 54.840 -0.053 0.000 0.878 113 L CB 2.047 44.074 42.059 -0.053 0.000 1.333 113 L HN 0.637 nan 8.230 nan 0.000 0.409 114 D N 3.904 124.292 120.400 -0.020 0.000 2.422 114 D HA 0.209 4.784 4.640 -0.109 0.000 0.218 114 D C -0.038 176.262 176.300 0.001 0.000 1.047 114 D CA 0.571 54.566 54.000 -0.009 0.000 0.885 114 D CB 1.033 41.833 40.800 0.001 0.000 1.035 114 D HN 0.436 nan 8.370 nan 0.000 0.502 115 M N 1.187 120.791 119.600 0.005 0.000 2.322 115 M HA 0.295 4.709 4.480 -0.109 0.000 0.285 115 M C -2.314 173.991 176.300 0.007 0.000 1.119 115 M CA -0.766 54.538 55.300 0.007 0.000 0.953 115 M CB 2.690 35.298 32.600 0.013 0.000 1.701 115 M HN -0.178 nan 8.290 nan 0.000 0.479 116 L N 6.480 127.702 121.223 -0.002 0.000 2.294 116 L HA 0.603 4.878 4.340 -0.109 0.000 0.283 116 L C -1.532 175.311 176.870 -0.046 0.000 1.015 116 L CA -0.094 54.744 54.840 -0.004 0.000 0.831 116 L CB 1.209 43.270 42.059 0.003 0.000 1.217 116 L HN 0.701 nan 8.230 nan 0.000 0.420 117 I N 6.628 127.174 120.570 -0.040 0.000 2.287 117 I HA 0.234 4.339 4.170 -0.109 0.000 0.290 117 I C -0.489 175.532 176.117 -0.160 0.000 1.069 117 I CA -0.263 60.983 61.300 -0.089 0.000 1.237 117 I CB 0.538 38.508 38.000 -0.051 0.000 1.418 117 I HN 0.417 nan 8.210 nan 0.000 0.481 118 L N 6.976 128.007 121.223 -0.320 0.000 2.283 118 L HA 0.314 4.589 4.340 -0.109 0.000 0.287 118 L C 0.991 177.524 176.870 -0.561 0.000 1.073 118 L CA 0.046 54.482 54.840 -0.673 0.000 0.822 118 L CB 0.391 41.759 42.059 -1.151 0.000 1.186 118 L HN 0.703 nan 8.230 nan 0.000 0.436 119 N N 1.467 119.950 118.700 -0.361 0.000 2.160 119 N HA -0.065 4.610 4.740 -0.109 0.000 0.242 119 N C 0.377 175.920 175.510 0.056 0.000 1.204 119 N CA -0.206 52.805 53.050 -0.066 0.000 0.813 119 N CB 0.488 38.953 38.487 -0.036 0.000 1.384 119 N HN 0.771 nan 8.380 nan 0.000 0.476 120 H N 1.608 120.770 119.070 0.153 0.000 2.836 120 H HA 0.474 4.965 4.556 -0.108 0.000 0.368 120 H C 0.751 176.215 175.328 0.227 0.000 1.164 120 H CA 0.088 56.234 56.048 0.163 0.000 1.425 120 H CB 0.534 30.369 29.762 0.121 0.000 1.414 120 H HN 0.214 nan 8.280 nan 0.000 0.614 121 I N -2.509 118.218 120.570 0.262 0.000 3.006 121 I HA 0.414 4.519 4.170 -0.109 0.000 0.306 121 I C -0.405 175.834 176.117 0.203 0.000 1.250 121 I CA -1.286 60.136 61.300 0.204 0.000 0.996 121 I CB 2.400 40.525 38.000 0.208 0.000 1.261 121 I HN 0.708 nan 8.210 nan 0.000 0.442 122 T N 1.972 116.636 114.554 0.183 0.000 2.918 122 T HA 0.201 4.486 4.350 -0.109 0.000 0.302 122 T C 0.200 174.989 174.700 0.148 0.000 1.045 122 T CA -0.208 61.986 62.100 0.157 0.000 1.114 122 T CB 0.003 68.968 68.868 0.161 0.000 0.965 122 T HN 0.640 nan 8.240 nan 0.000 0.540 123 N N 2.908 121.671 118.700 0.105 0.000 2.412 123 N HA 0.199 4.874 4.740 -0.109 0.000 0.254 123 N C -0.086 175.478 175.510 0.091 0.000 1.232 123 N CA 0.346 53.438 53.050 0.071 0.000 0.880 123 N CB 0.873 39.380 38.487 0.033 0.000 1.076 123 N HN 0.687 nan 8.380 nan 0.000 0.458 124 T N -0.902 113.686 114.554 0.056 0.000 2.821 124 T HA 0.648 4.933 4.350 -0.109 0.000 0.306 124 T C -1.451 173.234 174.700 -0.025 0.000 1.313 124 T CA -0.699 61.437 62.100 0.060 0.000 1.012 124 T CB 0.707 69.698 68.868 0.204 0.000 1.298 124 T HN 0.508 nan 8.240 nan 0.000 0.502 125 S N 2.281 117.954 115.700 -0.045 0.000 2.541 125 S HA 0.608 5.013 4.470 -0.109 0.000 0.271 125 S C -0.837 173.748 174.600 -0.025 0.000 1.133 125 S CA -1.006 57.165 58.200 -0.049 0.000 0.876 125 S CB 0.787 63.950 63.200 -0.062 0.000 1.105 125 S HN 0.836 nan 8.310 nan 0.000 0.470 126 L N 3.077 124.289 121.223 -0.018 0.000 2.700 126 L HA 0.264 4.539 4.340 -0.109 0.000 0.272 126 L C -0.045 176.821 176.870 -0.006 0.000 1.176 126 L CA 0.302 55.146 54.840 0.007 0.000 0.961 126 L CB -0.852 41.214 42.059 0.012 0.000 1.249 126 L HN 0.602 nan 8.230 nan 0.000 0.487 127 N N 2.661 121.363 118.700 0.003 0.000 2.484 127 N HA 0.487 5.162 4.740 -0.109 0.000 0.269 127 N C -0.844 174.641 175.510 -0.041 0.000 1.237 127 N CA -0.678 52.349 53.050 -0.039 0.000 0.838 127 N CB 1.875 40.322 38.487 -0.067 0.000 1.593 127 N HN 0.275 nan 8.380 nan 0.000 0.485 128 L N 1.017 122.167 121.223 -0.123 0.000 2.461 128 L HA 0.329 4.603 4.340 -0.109 0.000 0.272 128 L C 0.369 177.103 176.870 -0.225 0.000 1.197 128 L CA -0.313 54.442 54.840 -0.141 0.000 0.836 128 L CB 0.161 42.108 42.059 -0.187 0.000 1.105 128 L HN 0.473 nan 8.230 nan 0.000 0.477 129 F N 1.411 121.257 119.950 -0.174 0.000 2.399 129 F HA 0.218 4.681 4.527 -0.107 0.000 0.342 129 F C 0.763 176.523 175.800 -0.067 0.000 1.106 129 F CA 0.250 58.184 58.000 -0.110 0.000 1.196 129 F CB 0.585 39.580 39.000 -0.008 0.000 1.163 129 F HN 0.477 nan 8.300 nan 0.000 0.547 130 H N 0.993 119.485 119.070 -0.964 0.000 2.010 130 H HA 0.133 4.624 4.556 -0.108 0.000 0.175 130 H C -0.294 174.567 175.328 -0.778 0.000 0.966 130 H CA 0.238 55.919 56.048 -0.611 0.000 1.080 130 H CB 0.792 30.363 29.762 -0.318 0.000 1.072 130 H HN 0.578 nan 8.280 nan 0.000 0.373 131 D N -0.422 119.602 120.400 -0.626 0.000 2.848 131 D HA -0.024 4.550 4.640 -0.109 0.000 0.303 131 D C -0.761 175.417 176.300 -0.203 0.000 1.665 131 D CA -0.066 53.727 54.000 -0.345 0.000 0.807 131 D CB -0.621 40.099 40.800 -0.133 0.000 1.288 131 D HN 0.077 nan 8.370 nan 0.000 0.441 132 D N 1.418 121.654 120.400 -0.274 0.000 2.741 132 D HA 0.209 4.784 4.640 -0.109 0.000 0.233 132 D C 1.474 177.915 176.300 0.234 0.000 1.160 132 D CA -0.366 53.663 54.000 0.049 0.000 1.003 132 D CB -0.103 40.753 40.800 0.094 0.000 1.064 132 D HN 0.293 nan 8.370 nan 0.000 0.503 133 I N 0.870 121.511 120.570 0.119 0.000 2.454 133 I HA -0.254 3.851 4.170 -0.109 0.000 0.254 133 I C 1.904 178.037 176.117 0.027 0.000 1.156 133 I CA 0.643 61.990 61.300 0.078 0.000 1.433 133 I CB -0.190 37.771 38.000 -0.065 0.000 1.082 133 I HN 0.365 nan 8.210 nan 0.000 0.432 134 H N -0.561 118.594 119.070 0.141 0.000 2.363 134 H HA -0.178 4.313 4.556 -0.109 0.000 0.301 134 H C 2.250 177.676 175.328 0.164 0.000 1.074 134 H CA 1.783 57.904 56.048 0.121 0.000 1.354 134 H CB -0.457 29.364 29.762 0.099 0.000 1.397 134 H HN 0.410 nan 8.280 nan 0.000 0.516 135 H N 1.265 120.465 119.070 0.217 0.000 2.319 135 H HA -0.085 4.407 4.556 -0.107 0.000 0.299 135 H C 2.220 177.635 175.328 0.143 0.000 1.092 135 H CA 1.672 57.819 56.048 0.165 0.000 1.302 135 H CB -0.364 29.495 29.762 0.162 0.000 1.373 135 H HN 0.006 nan 8.280 nan 0.000 0.497 136 V N 0.901 120.835 119.914 0.034 0.000 2.343 136 V HA -0.229 3.826 4.120 -0.109 0.000 0.247 136 V C 2.769 178.838 176.094 -0.041 0.000 1.051 136 V CA 2.189 64.441 62.300 -0.080 0.000 1.036 136 V CB -0.621 31.188 31.823 -0.024 0.000 0.654 136 V HN 0.388 nan 8.190 nan 0.000 0.451 137 R N 0.212 120.732 120.500 0.033 0.000 2.075 137 R HA -0.176 4.099 4.340 -0.109 0.000 0.232 137 R C 2.457 178.793 176.300 0.060 0.000 1.126 137 R CA 1.795 57.924 56.100 0.048 0.000 0.963 137 R CB -0.206 30.140 30.300 0.076 0.000 0.858 137 R HN 0.454 nan 8.270 nan 0.000 0.435 138 K N -0.103 120.350 120.400 0.089 0.000 2.057 138 K HA -0.100 4.155 4.320 -0.109 0.000 0.207 138 K C 1.945 178.582 176.600 0.062 0.000 1.049 138 K CA 1.907 58.251 56.287 0.095 0.000 0.931 138 K CB 0.042 32.628 32.500 0.144 0.000 0.714 138 K HN 0.129 nan 8.250 nan 0.000 0.440 139 S N 0.804 116.506 115.700 0.002 0.000 2.356 139 S HA -0.143 4.261 4.470 -0.109 0.000 0.223 139 S C 1.880 176.477 174.600 -0.005 0.000 1.032 139 S CA 1.317 59.502 58.200 -0.024 0.000 1.005 139 S CB -0.145 62.973 63.200 -0.137 0.000 0.867 139 S HN 0.280 nan 8.310 nan 0.000 0.449 140 M N 1.304 120.905 119.600 0.001 0.000 2.175 140 M HA -0.002 4.413 4.480 -0.109 0.000 0.264 140 M C 2.100 178.468 176.300 0.114 0.000 1.063 140 M CA 1.177 56.515 55.300 0.064 0.000 1.119 140 M CB -1.210 31.418 32.600 0.046 0.000 1.377 140 M HN 0.271 nan 8.290 nan 0.000 0.415 141 E N 0.116 120.360 120.200 0.073 0.000 2.031 141 E HA -0.113 4.171 4.350 -0.109 0.000 0.193 141 E C 2.296 178.936 176.600 0.067 0.000 0.994 141 E CA 1.279 57.718 56.400 0.065 0.000 0.800 141 E CB -0.257 29.481 29.700 0.065 0.000 0.752 141 E HN 0.305 nan 8.360 nan 0.000 0.447 142 V N 2.221 122.183 119.914 0.080 0.000 2.379 142 V HA -0.149 3.905 4.120 -0.109 0.000 0.243 142 V C 1.611 177.758 176.094 0.088 0.000 1.035 142 V CA 1.439 63.818 62.300 0.132 0.000 1.035 142 V CB -0.365 31.545 31.823 0.146 0.000 0.673 142 V HN 0.168 nan 8.190 nan 0.000 0.457 143 N N -1.097 117.570 118.700 -0.055 0.000 2.424 143 N HA 0.024 4.699 4.740 -0.109 0.000 0.178 143 N C 1.183 176.345 175.510 -0.580 0.000 1.060 143 N CA 0.799 53.645 53.050 -0.341 0.000 0.901 143 N CB 0.204 38.562 38.487 -0.215 0.000 0.979 143 N HN 0.560 nan 8.380 nan 0.000 0.451 144 F N 0.192 119.913 119.950 -0.383 0.000 2.362 144 F HA 0.347 4.803 4.527 -0.118 0.000 0.264 144 F C 1.740 177.467 175.800 -0.121 0.000 0.905 144 F CA -0.159 57.670 58.000 -0.284 0.000 1.142 144 F CB -0.549 38.342 39.000 -0.181 0.000 1.250 144 F HN -0.224 nan 8.300 nan 0.000 0.771 145 L N 0.958 121.939 121.223 -0.403 0.000 2.043 145 L HA -0.245 4.029 4.340 -0.109 0.000 0.212 145 L C 2.734 179.466 176.870 -0.229 0.000 1.075 145 L CA 1.973 56.521 54.840 -0.487 0.000 0.752 145 L CB -0.677 41.272 42.059 -0.183 0.000 0.891 145 L HN 0.511 nan 8.230 nan 0.000 0.432 146 S N -1.180 114.514 115.700 -0.009 0.000 2.370 146 S HA -0.263 4.142 4.470 -0.109 0.000 0.226 146 S C 1.988 176.729 174.600 0.236 0.000 1.033 146 S CA 1.083 59.369 58.200 0.144 0.000 1.011 146 S CB -0.836 62.532 63.200 0.281 0.000 0.852 146 S HN 0.322 nan 8.310 nan 0.000 0.457 147 Y N 2.152 122.447 120.300 -0.009 0.000 2.151 147 Y HA -0.095 4.387 4.550 -0.114 0.000 0.284 147 Y C 2.814 178.755 175.900 0.069 0.000 1.166 147 Y CA 0.355 58.478 58.100 0.039 0.000 1.163 147 Y CB -1.201 37.283 38.460 0.041 0.000 0.974 147 Y HN 0.167 nan 8.280 nan 0.000 0.511 148 V N -1.262 118.647 119.914 -0.009 0.000 2.358 148 V HA -0.240 3.815 4.120 -0.109 0.000 0.246 148 V C 2.338 178.400 176.094 -0.054 0.000 1.047 148 V CA 1.427 63.613 62.300 -0.191 0.000 1.035 148 V CB -0.971 30.426 31.823 -0.710 0.000 0.658 148 V HN 0.202 nan 8.190 nan 0.000 0.452 149 V N -0.056 119.831 119.914 -0.045 0.000 2.261 149 V HA -0.274 3.780 4.120 -0.109 0.000 0.246 149 V C 2.359 178.482 176.094 0.048 0.000 1.047 149 V CA 2.081 64.382 62.300 0.002 0.000 1.015 149 V CB -0.648 31.180 31.823 0.009 0.000 0.642 149 V HN 0.423 nan 8.190 nan 0.000 0.446 150 L N -0.236 121.035 121.223 0.079 0.000 2.013 150 L HA -0.244 4.031 4.340 -0.109 0.000 0.212 150 L C 2.667 179.596 176.870 0.098 0.000 1.073 150 L CA 2.240 57.136 54.840 0.093 0.000 0.753 150 L CB -1.099 41.020 42.059 0.100 0.000 0.890 150 L HN 0.358 nan 8.230 nan 0.000 0.432 151 T N -0.702 113.934 114.554 0.137 0.000 2.674 151 T HA -0.174 4.111 4.350 -0.109 0.000 0.265 151 T C 2.003 176.787 174.700 0.140 0.000 1.039 151 T CA 1.533 63.743 62.100 0.183 0.000 1.150 151 T CB -0.292 68.782 68.868 0.344 0.000 0.864 151 T HN 0.056 nan 8.240 nan 0.000 0.427 152 V N 1.837 121.819 119.914 0.113 0.000 2.317 152 V HA -0.264 3.791 4.120 -0.109 0.000 0.251 152 V C 2.849 178.977 176.094 0.056 0.000 1.065 152 V CA 1.936 64.287 62.300 0.085 0.000 1.049 152 V CB -1.206 30.651 31.823 0.057 0.000 0.651 152 V HN 0.567 nan 8.190 nan 0.000 0.450 153 A N -0.547 122.300 122.820 0.045 0.000 1.969 153 A HA -0.016 4.239 4.320 -0.109 0.000 0.218 153 A C 2.331 179.921 177.584 0.010 0.000 1.169 153 A CA 1.967 54.016 52.037 0.020 0.000 0.635 153 A CB -0.543 18.465 19.000 0.014 0.000 0.810 153 A HN 0.594 nan 8.150 nan 0.000 0.445 154 A N -0.907 121.930 122.820 0.028 0.000 1.975 154 A HA 0.183 4.438 4.320 -0.109 0.000 0.215 154 A C 1.937 179.526 177.584 0.009 0.000 1.170 154 A CA 1.170 53.215 52.037 0.013 0.000 0.656 154 A CB -0.508 18.509 19.000 0.028 0.000 0.821 154 A HN 0.480 nan 8.150 nan 0.000 0.449 155 L N 0.669 121.911 121.223 0.031 0.000 2.034 155 L HA -0.158 4.117 4.340 -0.109 0.000 0.217 155 L C -0.802 176.052 176.870 -0.026 0.000 1.077 155 L CA 2.705 57.550 54.840 0.008 0.000 0.769 155 L CB -1.303 40.777 42.059 0.035 0.000 0.890 155 L HN 0.197 nan 8.230 nan 0.000 0.435 156 P HA -0.139 nan 4.420 nan 0.000 0.218 156 P C 1.940 179.217 177.300 -0.039 0.000 1.149 156 P CA 1.590 64.672 63.100 -0.030 0.000 0.817 156 P CB -0.007 31.679 31.700 -0.023 0.000 0.785 157 M N -1.637 117.939 119.600 -0.039 0.000 2.115 157 M HA -0.045 4.369 4.480 -0.109 0.000 0.261 157 M C 2.114 178.387 176.300 -0.045 0.000 1.079 157 M CA 1.502 56.775 55.300 -0.045 0.000 1.143 157 M CB -0.970 31.599 32.600 -0.052 0.000 1.332 157 M HN -0.152 nan 8.290 nan 0.000 0.421 158 L N 0.287 121.486 121.223 -0.039 0.000 2.034 158 L HA -0.337 3.937 4.340 -0.109 0.000 0.217 158 L C 2.430 179.266 176.870 -0.058 0.000 1.077 158 L CA 1.667 56.483 54.840 -0.040 0.000 0.769 158 L CB -0.934 41.107 42.059 -0.030 0.000 0.890 158 L HN 0.333 nan 8.230 nan 0.000 0.435 159 K N -0.248 120.108 120.400 -0.073 0.000 2.059 159 K HA -0.266 3.989 4.320 -0.109 0.000 0.212 159 K C 2.134 178.698 176.600 -0.061 0.000 1.050 159 K CA 1.924 58.160 56.287 -0.085 0.000 0.927 159 K CB -0.166 32.282 32.500 -0.086 0.000 0.714 159 K HN 0.451 nan 8.250 nan 0.000 0.447 160 Q N -0.422 119.348 119.800 -0.051 0.000 2.291 160 Q HA -0.085 4.190 4.340 -0.109 0.000 0.205 160 Q C 1.537 177.514 176.000 -0.038 0.000 0.970 160 Q CA 1.472 57.250 55.803 -0.043 0.000 0.876 160 Q CB 0.164 28.877 28.738 -0.042 0.000 0.935 160 Q HN 0.296 nan 8.270 nan 0.000 0.455 161 S N -0.614 115.063 115.700 -0.039 0.000 2.593 161 S HA 0.102 4.507 4.470 -0.109 0.000 0.236 161 S C 0.089 174.673 174.600 -0.027 0.000 0.991 161 S CA -0.586 57.595 58.200 -0.032 0.000 0.963 161 S CB 0.171 63.352 63.200 -0.032 0.000 0.865 161 S HN 0.236 nan 8.310 nan 0.000 0.488 162 N N 1.996 120.675 118.700 -0.034 0.000 2.707 162 N HA -0.128 4.547 4.740 -0.109 0.000 0.253 162 N C 0.594 176.090 175.510 -0.023 0.000 0.998 162 N CA 0.976 54.007 53.050 -0.033 0.000 0.751 162 N CB -1.547 36.926 38.487 -0.023 0.000 0.920 162 N HN 0.728 nan 8.380 nan 0.000 0.539 163 G N -0.670 108.114 108.800 -0.026 0.000 2.486 163 G HA2 0.506 4.401 3.960 -0.109 0.000 0.272 163 G HA3 0.506 4.401 3.960 -0.109 0.000 0.272 163 G C -0.197 174.700 174.900 -0.005 0.000 1.426 163 G CA -0.044 45.048 45.100 -0.013 0.000 1.058 163 G HN 0.245 nan 8.290 nan 0.000 0.531 164 S N -1.276 114.426 115.700 0.005 0.000 2.546 164 S HA 0.540 4.945 4.470 -0.109 0.000 0.274 164 S C -0.807 173.803 174.600 0.015 0.000 1.121 164 S CA -0.412 57.797 58.200 0.015 0.000 0.887 164 S CB 1.784 64.990 63.200 0.011 0.000 1.094 164 S HN 0.473 nan 8.310 nan 0.000 0.474 165 I N 1.978 122.566 120.570 0.030 0.000 2.404 165 I HA 0.533 4.638 4.170 -0.109 0.000 0.293 165 I C -1.020 175.067 176.117 -0.050 0.000 0.992 165 I CA -0.948 60.356 61.300 0.007 0.000 1.149 165 I CB 1.779 39.826 38.000 0.079 0.000 1.315 165 I HN 0.250 nan 8.210 nan 0.000 0.446 166 V N 7.029 126.879 119.914 -0.105 0.000 2.444 166 V HA 0.402 4.456 4.120 -0.109 0.000 0.294 166 V C -0.215 175.747 176.094 -0.220 0.000 1.022 166 V CA -0.624 61.595 62.300 -0.135 0.000 0.850 166 V CB 2.172 33.933 31.823 -0.103 0.000 0.992 166 V HN 0.402 nan 8.190 nan 0.000 0.426 167 V N 5.659 125.430 119.914 -0.238 0.000 2.495 167 V HA 0.480 4.535 4.120 -0.109 0.000 0.298 167 V C -0.219 175.796 176.094 -0.132 0.000 1.031 167 V CA -0.678 61.457 62.300 -0.274 0.000 0.871 167 V CB 2.131 33.708 31.823 -0.411 0.000 0.988 167 V HN 0.593 nan 8.190 nan 0.000 0.432 168 V N 4.040 123.923 119.914 -0.053 0.000 2.350 168 V HA 0.584 4.639 4.120 -0.109 0.000 0.276 168 V C 0.295 176.400 176.094 0.018 0.000 1.028 168 V CA 0.171 62.459 62.300 -0.020 0.000 0.860 168 V CB 1.243 33.059 31.823 -0.012 0.000 0.990 168 V HN 0.928 nan 8.190 nan 0.000 0.453 169 S N 3.233 118.925 115.700 -0.014 0.000 2.841 169 S HA 0.832 5.236 4.470 -0.109 0.000 0.318 169 S C -0.309 174.290 174.600 -0.001 0.000 1.127 169 S CA -0.169 58.013 58.200 -0.030 0.000 0.883 169 S CB 2.137 65.301 63.200 -0.060 0.000 1.271 169 S HN 0.850 nan 8.310 nan 0.000 0.567 170 S N -0.358 115.332 115.700 -0.015 0.000 2.667 170 S HA 0.546 4.951 4.470 -0.109 0.000 0.292 170 S C 0.713 175.323 174.600 0.016 0.000 1.126 170 S CA -0.695 57.532 58.200 0.045 0.000 0.881 170 S CB 0.887 64.172 63.200 0.143 0.000 1.132 170 S HN 0.636 nan 8.310 nan 0.000 0.492 171 L N 1.812 123.056 121.223 0.036 0.000 2.201 171 L HA 0.066 4.341 4.340 -0.109 0.000 0.212 171 L C 2.623 179.514 176.870 0.035 0.000 1.105 171 L CA 1.363 56.216 54.840 0.022 0.000 0.775 171 L CB -0.554 41.515 42.059 0.016 0.000 0.913 171 L HN 0.880 nan 8.230 nan 0.000 0.440 172 A N -0.354 122.507 122.820 0.068 0.000 2.248 172 A HA -0.023 4.232 4.320 -0.109 0.000 0.210 172 A C 1.917 179.628 177.584 0.213 0.000 1.174 172 A CA 1.248 53.384 52.037 0.165 0.000 0.750 172 A CB -0.691 18.458 19.000 0.248 0.000 0.780 172 A HN 0.435 nan 8.150 nan 0.000 0.478 173 G N -1.822 106.983 108.800 0.009 0.000 3.393 173 G HA2 0.268 4.162 3.960 -0.109 0.000 0.255 173 G HA3 0.268 4.162 3.960 -0.109 0.000 0.255 173 G C 1.067 175.517 174.900 -0.750 0.000 1.097 173 G CA -0.005 44.964 45.100 -0.219 0.000 0.780 173 G HN 0.304 nan 8.290 nan 0.000 0.540 174 K N -0.339 119.805 120.400 -0.427 0.000 2.548 174 K HA 0.205 4.460 4.320 -0.109 0.000 0.209 174 K C 0.251 176.824 176.600 -0.045 0.000 1.420 174 K CA 0.358 56.400 56.287 -0.409 0.000 0.985 174 K CB 1.555 33.960 32.500 -0.157 0.000 1.249 174 K HN 0.291 nan 8.250 nan 0.000 0.557 175 V N -1.356 118.656 119.914 0.163 0.000 2.876 175 V HA 0.818 4.873 4.120 -0.109 0.000 0.312 175 V C -0.190 176.108 176.094 0.340 0.000 1.085 175 V CA -1.282 61.175 62.300 0.261 0.000 0.945 175 V CB 1.656 33.571 31.823 0.153 0.000 1.017 175 V HN 0.117 nan 8.190 nan 0.000 0.428 176 A N 2.880 125.857 122.820 0.262 0.000 2.429 176 A HA 0.682 4.937 4.320 -0.109 0.000 0.242 176 A C -0.716 177.036 177.584 0.280 0.000 1.088 176 A CA 0.173 52.322 52.037 0.188 0.000 0.784 176 A CB 0.138 19.182 19.000 0.072 0.000 1.038 176 A HN 1.858 nan 8.150 nan 0.000 0.501 177 Y N 0.166 120.506 120.300 0.068 0.000 2.465 177 Y HA 0.443 4.928 4.550 -0.108 0.000 0.323 177 Y C -2.586 173.346 175.900 0.053 0.000 1.191 177 Y CA -1.362 56.779 58.100 0.069 0.000 1.082 177 Y CB 1.742 40.262 38.460 0.099 0.000 1.334 177 Y HN 0.640 nan 8.280 nan 0.000 0.449 178 P HA 0.388 nan 4.420 nan 0.000 0.276 178 P C -0.270 176.998 177.300 -0.054 0.000 1.244 178 P CA 0.002 63.018 63.100 -0.140 0.000 0.801 178 P CB 1.314 32.898 31.700 -0.193 0.000 1.006 179 M N -1.663 117.951 119.600 0.024 0.000 2.990 179 M HA -0.177 4.238 4.480 -0.109 0.000 0.206 179 M C 0.295 176.674 176.300 0.133 0.000 0.594 179 M CA 1.120 56.459 55.300 0.065 0.000 0.787 179 M CB -2.479 30.149 32.600 0.047 0.000 2.812 179 M HN 0.225 nan 8.290 nan 0.000 0.300 180 V N -3.635 116.388 119.914 0.182 0.000 2.967 180 V HA 0.757 4.812 4.120 -0.109 0.000 0.364 180 V C 1.445 177.668 176.094 0.216 0.000 1.373 180 V CA 0.220 62.661 62.300 0.235 0.000 1.193 180 V CB 0.116 32.124 31.823 0.308 0.000 1.236 180 V HN 0.358 nan 8.190 nan 0.000 0.582 181 A N 1.601 124.492 122.820 0.118 0.000 1.865 181 A HA 0.023 4.278 4.320 -0.109 0.000 0.217 181 A C 2.425 179.979 177.584 -0.050 0.000 1.191 181 A CA 2.687 54.720 52.037 -0.005 0.000 0.623 181 A CB -0.788 18.149 19.000 -0.104 0.000 0.826 181 A HN 1.292 nan 8.150 nan 0.000 0.444 182 A N -1.807 120.991 122.820 -0.038 0.000 1.933 182 A HA -0.115 4.139 4.320 -0.109 0.000 0.218 182 A C 2.154 179.710 177.584 -0.047 0.000 1.175 182 A CA 1.777 53.735 52.037 -0.131 0.000 0.628 182 A CB -0.775 18.037 19.000 -0.313 0.000 0.814 182 A HN 0.778 nan 8.150 nan 0.000 0.444 183 Y N 0.399 120.669 120.300 -0.050 0.000 2.163 183 Y HA -0.124 4.363 4.550 -0.105 0.000 0.288 183 Y C 2.842 178.749 175.900 0.011 0.000 1.136 183 Y CA 1.661 59.757 58.100 -0.006 0.000 1.147 183 Y CB -0.576 37.918 38.460 0.057 0.000 0.987 183 Y HN 0.273 nan 8.280 nan 0.000 0.509 184 S N -0.097 115.646 115.700 0.072 0.000 2.368 184 S HA -0.177 4.228 4.470 -0.109 0.000 0.225 184 S C 2.251 176.852 174.600 0.002 0.000 1.030 184 S CA 1.060 59.291 58.200 0.052 0.000 0.999 184 S CB -0.809 62.461 63.200 0.116 0.000 0.844 184 S HN 0.656 nan 8.310 nan 0.000 0.459 185 A N 1.158 123.912 122.820 -0.110 0.000 1.940 185 A HA -0.132 4.122 4.320 -0.109 0.000 0.219 185 A C 2.334 179.836 177.584 -0.136 0.000 1.176 185 A CA 2.315 54.255 52.037 -0.163 0.000 0.631 185 A CB -0.935 17.944 19.000 -0.202 0.000 0.814 185 A HN 0.702 nan 8.150 nan 0.000 0.446 186 S N -1.236 114.366 115.700 -0.163 0.000 2.446 186 S HA -0.020 4.385 4.470 -0.109 0.000 0.225 186 S C 1.795 176.285 174.600 -0.184 0.000 1.016 186 S CA 0.947 59.032 58.200 -0.192 0.000 0.943 186 S CB -0.049 63.052 63.200 -0.165 0.000 0.786 186 S HN 0.403 nan 8.310 nan 0.000 0.508 187 K N 1.075 121.358 120.400 -0.195 0.000 2.076 187 K HA 0.235 4.489 4.320 -0.109 0.000 0.204 187 K C 1.632 178.192 176.600 -0.068 0.000 1.051 187 K CA 0.743 56.920 56.287 -0.183 0.000 0.949 187 K CB -0.994 31.325 32.500 -0.302 0.000 0.726 187 K HN 0.454 nan 8.250 nan 0.000 0.443 188 F N 1.857 121.712 119.950 -0.158 0.000 2.091 188 F HA -0.301 4.162 4.527 -0.107 0.000 0.299 188 F C 2.433 178.151 175.800 -0.137 0.000 1.103 188 F CA 1.585 59.516 58.000 -0.114 0.000 1.228 188 F CB -0.453 38.476 39.000 -0.118 0.000 0.984 188 F HN 0.058 nan 8.300 nan 0.000 0.477 189 A N 0.177 122.962 122.820 -0.057 0.000 1.917 189 A HA -0.214 4.041 4.320 -0.109 0.000 0.219 189 A C 2.186 179.677 177.584 -0.156 0.000 1.182 189 A CA 1.824 53.645 52.037 -0.359 0.000 0.633 189 A CB -1.180 17.309 19.000 -0.852 0.000 0.819 189 A HN 0.428 nan 8.150 nan 0.000 0.448 190 L N -0.684 120.588 121.223 0.082 0.000 2.083 190 L HA -0.207 4.067 4.340 -0.109 0.000 0.209 190 L C 2.456 179.563 176.870 0.396 0.000 1.083 190 L CA 1.601 56.700 54.840 0.432 0.000 0.752 190 L CB -0.579 41.647 42.059 0.279 0.000 0.899 190 L HN 0.400 nan 8.230 nan 0.000 0.433 191 D N 0.181 120.670 120.400 0.148 0.000 2.084 191 D HA -0.149 4.426 4.640 -0.109 0.000 0.194 191 D C 2.130 178.498 176.300 0.113 0.000 0.990 191 D CA 1.606 55.658 54.000 0.087 0.000 0.826 191 D CB -0.216 40.542 40.800 -0.069 0.000 0.971 191 D HN 0.207 nan 8.370 nan 0.000 0.453 192 G N -0.721 108.130 108.800 0.086 0.000 2.440 192 G HA2 -0.275 3.620 3.960 -0.109 0.000 0.218 192 G HA3 -0.275 3.620 3.960 -0.109 0.000 0.218 192 G C 1.667 176.615 174.900 0.079 0.000 1.154 192 G CA 0.675 45.811 45.100 0.060 0.000 0.767 192 G HN 0.344 nan 8.290 nan 0.000 0.552 193 F N 0.357 120.338 119.950 0.051 0.000 2.098 193 F HA 0.167 4.657 4.527 -0.062 0.000 0.294 193 F C 2.288 177.989 175.800 -0.165 0.000 1.107 193 F CA 1.122 59.108 58.000 -0.023 0.000 1.234 193 F CB -0.080 38.986 39.000 0.110 0.000 1.002 193 F HN 0.107 nan 8.300 nan 0.000 0.472 194 F N -0.109 119.997 119.950 0.259 0.000 2.325 194 F HA -0.108 4.349 4.527 -0.116 0.000 0.299 194 F C 2.522 178.290 175.800 -0.052 0.000 1.090 194 F CA 1.195 59.255 58.000 0.100 0.000 1.392 194 F CB -0.947 38.157 39.000 0.173 0.000 1.053 194 F HN -0.145 nan 8.300 nan 0.000 0.521 195 S N -1.012 114.744 115.700 0.093 0.000 2.453 195 S HA -0.106 4.299 4.470 -0.109 0.000 0.231 195 S C 2.091 176.633 174.600 -0.097 0.000 1.005 195 S CA 1.177 59.382 58.200 0.008 0.000 0.949 195 S CB -0.220 62.991 63.200 0.018 0.000 0.774 195 S HN 0.257 nan 8.310 nan 0.000 0.510 196 S N 1.031 116.613 115.700 -0.196 0.000 2.441 196 S HA 0.232 4.637 4.470 -0.109 0.000 0.224 196 S C 1.639 176.009 174.600 -0.384 0.000 1.043 196 S CA 0.016 58.057 58.200 -0.265 0.000 0.948 196 S CB -0.068 62.959 63.200 -0.289 0.000 0.810 196 S HN 0.307 nan 8.310 nan 0.000 0.504 197 I N 2.244 122.486 120.570 -0.546 0.000 2.394 197 I HA -0.083 4.021 4.170 -0.109 0.000 0.251 197 I C 2.485 178.188 176.117 -0.691 0.000 1.136 197 I CA 1.086 61.959 61.300 -0.711 0.000 1.425 197 I CB -0.823 36.694 38.000 -0.805 0.000 1.079 197 I HN 0.275 nan 8.210 nan 0.000 0.425 198 R N 1.178 121.468 120.500 -0.349 0.000 2.103 198 R HA -0.253 4.021 4.340 -0.109 0.000 0.234 198 R C 2.280 178.501 176.300 -0.131 0.000 1.132 198 R CA 2.053 58.056 56.100 -0.162 0.000 0.925 198 R CB -0.101 30.187 30.300 -0.020 0.000 0.842 198 R HN 0.125 nan 8.270 nan 0.000 0.430 199 K N 0.592 120.919 120.400 -0.122 0.000 2.032 199 K HA -0.221 4.034 4.320 -0.109 0.000 0.218 199 K C 1.984 178.520 176.600 -0.107 0.000 1.054 199 K CA 2.411 58.642 56.287 -0.093 0.000 0.941 199 K CB -0.215 32.223 32.500 -0.104 0.000 0.720 199 K HN 0.323 nan 8.250 nan 0.000 0.449 200 E N -0.930 119.153 120.200 -0.195 0.000 2.187 200 E HA -0.239 4.046 4.350 -0.109 0.000 0.199 200 E C 1.884 178.490 176.600 0.010 0.000 1.004 200 E CA 1.375 57.684 56.400 -0.152 0.000 0.813 200 E CB -0.151 29.403 29.700 -0.244 0.000 0.736 200 E HN 0.349 nan 8.360 nan 0.000 0.468 201 Y N 0.518 120.794 120.300 -0.040 0.000 2.263 201 Y HA -0.094 4.423 4.550 -0.055 0.000 0.292 201 Y C 2.612 178.501 175.900 -0.017 0.000 1.130 201 Y CA 0.524 58.611 58.100 -0.020 0.000 1.179 201 Y CB -0.737 37.721 38.460 -0.003 0.000 0.998 201 Y HN -0.057 nan 8.280 nan 0.000 0.532 202 S N 0.235 116.014 115.700 0.133 0.000 2.365 202 S HA -0.219 4.186 4.470 -0.109 0.000 0.221 202 S C 2.332 176.955 174.600 0.038 0.000 1.037 202 S CA 2.210 60.449 58.200 0.065 0.000 1.060 202 S CB -1.075 62.144 63.200 0.030 0.000 0.974 202 S HN 0.357 nan 8.310 nan 0.000 0.427 203 V N 2.129 122.049 119.914 0.009 0.000 2.233 203 V HA -0.165 3.890 4.120 -0.109 0.000 0.247 203 V C 2.225 178.331 176.094 0.019 0.000 1.050 203 V CA 2.031 64.326 62.300 -0.008 0.000 1.010 203 V CB -1.780 30.009 31.823 -0.057 0.000 0.637 203 V HN 0.608 nan 8.190 nan 0.000 0.444 204 S N -0.259 115.467 115.700 0.042 0.000 2.584 204 S HA -0.047 4.357 4.470 -0.109 0.000 0.240 204 S C 1.158 175.783 174.600 0.042 0.000 0.975 204 S CA 0.744 58.975 58.200 0.051 0.000 0.949 204 S CB -0.815 62.436 63.200 0.085 0.000 0.761 204 S HN 0.678 nan 8.310 nan 0.000 0.536 205 R N -0.293 120.233 120.500 0.043 0.000 3.516 205 R HA -0.115 4.160 4.340 -0.109 0.000 0.271 205 R C -0.907 175.394 176.300 0.002 0.000 1.098 205 R CA 0.503 56.618 56.100 0.026 0.000 0.732 205 R CB -2.340 27.968 30.300 0.014 0.000 1.152 205 R HN 0.370 nan 8.270 nan 0.000 0.455 206 V N 1.027 120.940 119.914 -0.002 0.000 2.614 206 V HA 0.053 4.108 4.120 -0.109 0.000 0.291 206 V C 0.908 176.937 176.094 -0.109 0.000 1.049 206 V CA -0.137 62.086 62.300 -0.128 0.000 1.038 206 V CB 1.475 33.065 31.823 -0.389 0.000 0.980 206 V HN 0.212 nan 8.190 nan 0.000 0.481 207 N N 4.107 122.739 118.700 -0.114 0.000 3.228 207 N HA 0.320 4.995 4.740 -0.109 0.000 0.289 207 N C -1.141 174.320 175.510 -0.081 0.000 1.419 207 N CA -0.000 53.011 53.050 -0.065 0.000 1.088 207 N CB 0.583 39.050 38.487 -0.033 0.000 1.357 207 N HN 0.415 nan 8.380 nan 0.000 0.504 208 V N 1.369 121.217 119.914 -0.110 0.000 2.483 208 V HA 0.408 4.462 4.120 -0.109 0.000 0.297 208 V C 0.193 176.312 176.094 0.041 0.000 1.027 208 V CA -0.938 61.324 62.300 -0.064 0.000 0.855 208 V CB 1.507 33.248 31.823 -0.137 0.000 0.995 208 V HN 0.570 nan 8.190 nan 0.000 0.424 209 S N 6.145 121.874 115.700 0.048 0.000 2.593 209 S HA 0.666 5.071 4.470 -0.109 0.000 0.269 209 S C -0.502 174.161 174.600 0.105 0.000 1.334 209 S CA -0.315 57.929 58.200 0.074 0.000 1.015 209 S CB 0.791 64.016 63.200 0.041 0.000 0.912 209 S HN 0.535 nan 8.310 nan 0.000 0.541 210 I N 1.466 122.102 120.570 0.109 0.000 2.500 210 I HA 0.260 4.365 4.170 -0.109 0.000 0.286 210 I C -0.732 175.409 176.117 0.041 0.000 1.063 210 I CA -0.341 61.024 61.300 0.108 0.000 1.062 210 I CB 2.361 40.479 38.000 0.198 0.000 1.223 210 I HN 0.641 nan 8.210 nan 0.000 0.435 211 T N 6.863 121.408 114.554 -0.015 0.000 2.770 211 T HA 0.453 4.738 4.350 -0.109 0.000 0.283 211 T C -0.598 174.047 174.700 -0.092 0.000 0.988 211 T CA -0.348 61.718 62.100 -0.057 0.000 0.957 211 T CB 1.342 70.166 68.868 -0.072 0.000 0.930 211 T HN 0.220 nan 8.240 nan 0.000 0.443 212 L N 4.299 125.465 121.223 -0.095 0.000 2.264 212 L HA 0.532 4.807 4.340 -0.109 0.000 0.289 212 L C -0.702 176.078 176.870 -0.149 0.000 1.044 212 L CA -0.395 54.382 54.840 -0.106 0.000 0.807 212 L CB 0.261 42.282 42.059 -0.064 0.000 1.192 212 L HN 0.720 nan 8.230 nan 0.000 0.425 213 C N 4.928 124.152 119.300 -0.127 0.000 2.265 213 C HA 0.496 4.891 4.460 -0.109 0.000 0.332 213 C C 0.200 175.142 174.990 -0.079 0.000 1.248 213 C CA -0.996 57.946 59.018 -0.126 0.000 1.727 213 C CB 0.405 28.084 27.740 -0.102 0.000 2.348 213 C HN 0.543 nan 8.230 nan 0.000 0.519 214 V N 6.369 126.240 119.914 -0.073 0.000 2.277 214 V HA 0.295 4.350 4.120 -0.109 0.000 0.269 214 V C 0.090 176.238 176.094 0.089 0.000 1.036 214 V CA 0.045 62.358 62.300 0.021 0.000 0.821 214 V CB 0.131 32.015 31.823 0.102 0.000 1.052 214 V HN 0.694 nan 8.190 nan 0.000 0.462 215 L N 3.672 124.944 121.223 0.082 0.000 2.343 215 L HA 0.764 5.039 4.340 -0.109 0.000 0.275 215 L C 1.110 178.040 176.870 0.101 0.000 1.056 215 L CA -0.330 54.585 54.840 0.125 0.000 0.804 215 L CB 1.165 43.293 42.059 0.115 0.000 1.203 215 L HN 0.608 nan 8.230 nan 0.000 0.440 216 G N 0.964 109.826 108.800 0.104 0.000 2.510 216 G HA2 0.372 4.266 3.960 -0.109 0.000 0.280 216 G HA3 0.372 4.266 3.960 -0.109 0.000 0.280 216 G C -0.647 174.288 174.900 0.058 0.000 1.386 216 G CA -0.794 44.338 45.100 0.054 0.000 1.047 216 G HN 0.445 nan 8.290 nan 0.000 0.527 217 L N 0.683 121.922 121.223 0.026 0.000 2.615 217 L HA 0.159 4.434 4.340 -0.109 0.000 0.271 217 L C -0.203 176.704 176.870 0.062 0.000 1.183 217 L CA 0.071 54.927 54.840 0.026 0.000 0.933 217 L CB -0.321 41.744 42.059 0.009 0.000 1.199 217 L HN 0.120 nan 8.230 nan 0.000 0.487 218 I N 4.146 124.757 120.570 0.068 0.000 2.460 218 I HA 0.207 4.312 4.170 -0.109 0.000 0.298 218 I C 0.171 176.322 176.117 0.055 0.000 0.989 218 I CA -0.753 60.600 61.300 0.089 0.000 1.173 218 I CB 1.384 39.435 38.000 0.086 0.000 1.338 218 I HN 0.604 nan 8.210 nan 0.000 0.456 219 D N 2.392 122.828 120.400 0.059 0.000 2.848 219 D HA 0.016 4.591 4.640 -0.109 0.000 0.232 219 D C 0.531 176.849 176.300 0.030 0.000 1.107 219 D CA -0.373 53.652 54.000 0.041 0.000 1.020 219 D CB -0.615 40.212 40.800 0.045 0.000 1.148 219 D HN 0.571 nan 8.370 nan 0.000 0.453 220 T N -2.698 111.870 114.554 0.023 0.000 2.918 220 T HA 0.165 4.450 4.350 -0.109 0.000 0.283 220 T C 1.403 176.108 174.700 0.009 0.000 1.001 220 T CA -0.871 61.238 62.100 0.016 0.000 1.041 220 T CB 1.794 70.671 68.868 0.013 0.000 1.028 220 T HN 0.163 nan 8.240 nan 0.000 0.511 221 E N 2.159 122.364 120.200 0.007 0.000 2.021 221 E HA -0.215 4.070 4.350 -0.109 0.000 0.200 221 E C 1.851 178.449 176.600 -0.003 0.000 1.015 221 E CA 1.956 58.358 56.400 0.003 0.000 0.824 221 E CB -1.898 27.804 29.700 0.003 0.000 0.762 221 E HN 0.733 nan 8.360 nan 0.000 0.454 222 T N 2.085 116.637 114.554 -0.004 0.000 2.592 222 T HA -0.230 4.055 4.350 -0.109 0.000 0.267 222 T C 2.055 176.744 174.700 -0.018 0.000 1.060 222 T CA 2.679 64.773 62.100 -0.010 0.000 1.167 222 T CB -0.722 68.142 68.868 -0.005 0.000 0.863 222 T HN 0.505 nan 8.240 nan 0.000 0.431 223 A N 2.032 124.842 122.820 -0.017 0.000 1.859 223 A HA -0.184 4.071 4.320 -0.109 0.000 0.217 223 A C 2.376 179.944 177.584 -0.026 0.000 1.198 223 A CA 2.191 54.212 52.037 -0.028 0.000 0.629 223 A CB -0.776 18.215 19.000 -0.015 0.000 0.830 223 A HN 0.349 nan 8.150 nan 0.000 0.446 224 M N -0.294 119.297 119.600 -0.014 0.000 2.080 224 M HA -0.179 4.236 4.480 -0.109 0.000 0.260 224 M C 1.934 178.222 176.300 -0.019 0.000 1.068 224 M CA 1.916 57.208 55.300 -0.014 0.000 1.109 224 M CB -1.427 31.172 32.600 -0.003 0.000 1.342 224 M HN 0.454 nan 8.290 nan 0.000 0.405 225 K N 0.250 120.640 120.400 -0.016 0.000 2.032 225 K HA -0.206 4.049 4.320 -0.109 0.000 0.218 225 K C 2.053 178.638 176.600 -0.026 0.000 1.054 225 K CA 2.125 58.402 56.287 -0.018 0.000 0.941 225 K CB -0.561 31.929 32.500 -0.016 0.000 0.720 225 K HN 0.379 nan 8.250 nan 0.000 0.449 226 A N 0.825 123.625 122.820 -0.032 0.000 1.969 226 A HA -0.086 4.168 4.320 -0.109 0.000 0.218 226 A C 2.220 179.778 177.584 -0.043 0.000 1.169 226 A CA 1.680 53.693 52.037 -0.039 0.000 0.635 226 A CB -0.395 18.574 19.000 -0.050 0.000 0.810 226 A HN 0.270 nan 8.150 nan 0.000 0.445 227 V N -1.626 118.259 119.914 -0.049 0.000 3.621 227 V HA 0.164 4.219 4.120 -0.109 0.000 0.285 227 V C 0.649 176.685 176.094 -0.098 0.000 1.346 227 V CA 0.403 62.667 62.300 -0.060 0.000 1.104 227 V CB -0.914 30.878 31.823 -0.053 0.000 0.913 227 V HN 0.430 nan 8.190 nan 0.000 0.432 228 S N 1.115 116.769 115.700 -0.077 0.000 2.537 228 S HA 0.498 4.903 4.470 -0.109 0.000 0.286 228 S C 1.456 176.003 174.600 -0.088 0.000 1.299 228 S CA 0.461 58.611 58.200 -0.083 0.000 1.067 228 S CB 0.368 63.544 63.200 -0.039 0.000 0.864 228 S HN 1.918 nan 8.310 nan 0.000 0.494 229 G N 2.439 111.165 108.800 -0.124 0.000 2.267 229 G HA2 -0.270 3.625 3.960 -0.109 0.000 0.257 229 G HA3 -0.270 3.625 3.960 -0.109 0.000 0.257 229 G C 0.489 175.356 174.900 -0.054 0.000 0.998 229 G CA 0.449 45.528 45.100 -0.034 0.000 0.620 229 G HN 0.716 nan 8.290 nan 0.000 0.529 230 I N -0.496 119.982 120.570 -0.153 0.000 3.883 230 I HA 0.297 4.401 4.170 -0.109 0.000 0.305 230 I C 0.532 176.562 176.117 -0.145 0.000 1.247 230 I CA 0.345 61.599 61.300 -0.076 0.000 1.350 230 I CB 0.737 38.718 38.000 -0.031 0.000 1.194 230 I HN 0.042 nan 8.210 nan 0.000 0.441 231 V N 0.144 119.858 119.914 -0.335 0.000 2.876 231 V HA 0.294 4.349 4.120 -0.109 0.000 0.312 231 V C -0.867 174.943 176.094 -0.475 0.000 1.085 231 V CA -0.503 61.663 62.300 -0.223 0.000 0.945 231 V CB 1.761 33.581 31.823 -0.005 0.000 1.017 231 V HN 0.222 nan 8.190 nan 0.000 0.428 232 H N 2.450 121.563 119.070 0.071 0.000 2.665 232 H HA 0.386 4.877 4.556 -0.109 0.000 0.248 232 H C 0.335 175.700 175.328 0.063 0.000 1.175 232 H CA -0.432 55.650 56.048 0.058 0.000 0.952 232 H CB 0.275 30.067 29.762 0.050 0.000 1.883 232 H HN 0.639 nan 8.280 nan 0.000 0.623 233 M N -1.003 118.675 119.600 0.129 0.000 2.114 233 M HA 0.302 4.717 4.480 -0.109 0.000 0.293 233 M C 0.029 176.376 176.300 0.079 0.000 1.201 233 M CA -0.420 54.946 55.300 0.109 0.000 1.107 233 M CB 0.812 33.465 32.600 0.089 0.000 1.405 233 M HN -0.105 nan 8.290 nan 0.000 0.486 234 Q N 1.389 121.231 119.800 0.070 0.000 2.314 234 Q HA 0.450 4.724 4.340 -0.109 0.000 0.257 234 Q C -0.825 175.192 176.000 0.029 0.000 0.975 234 Q CA -0.025 55.804 55.803 0.044 0.000 0.933 234 Q CB 1.369 30.124 28.738 0.028 0.000 1.195 234 Q HN 0.790 nan 8.270 nan 0.000 0.426 235 A N 2.683 125.521 122.820 0.031 0.000 2.454 235 A HA 0.544 4.799 4.320 -0.109 0.000 0.260 235 A C 0.105 177.716 177.584 0.045 0.000 1.106 235 A CA -0.043 52.016 52.037 0.037 0.000 0.780 235 A CB 0.297 19.319 19.000 0.036 0.000 1.044 235 A HN 0.749 nan 8.150 nan 0.000 0.498 236 A N 4.372 127.236 122.820 0.074 0.000 2.304 236 A HA 0.723 4.978 4.320 -0.109 0.000 0.271 236 A C -2.450 175.237 177.584 0.173 0.000 1.091 236 A CA -1.700 50.410 52.037 0.122 0.000 0.812 236 A CB 0.007 19.109 19.000 0.170 0.000 1.056 236 A HN 0.644 nan 8.150 nan 0.000 0.489 237 P HA 0.150 nan 4.420 nan 0.000 0.282 237 P C 0.197 177.565 177.300 0.114 0.000 1.262 237 P CA -0.369 62.812 63.100 0.135 0.000 0.773 237 P CB 1.054 32.826 31.700 0.121 0.000 0.879 238 K N 3.022 123.466 120.400 0.073 0.000 2.211 238 K HA -0.194 4.061 4.320 -0.109 0.000 0.204 238 K C 0.780 177.401 176.600 0.035 0.000 1.047 238 K CA 1.605 57.914 56.287 0.036 0.000 0.935 238 K CB -0.273 32.248 32.500 0.035 0.000 0.728 238 K HN 0.194 nan 8.250 nan 0.000 0.452 239 E N 1.487 121.738 120.200 0.084 0.000 2.047 239 E HA -0.174 4.111 4.350 -0.109 0.000 0.191 239 E C 2.066 178.751 176.600 0.140 0.000 0.987 239 E CA 1.547 58.053 56.400 0.176 0.000 0.799 239 E CB -0.065 29.741 29.700 0.176 0.000 0.752 239 E HN 0.524 nan 8.360 nan 0.000 0.449 240 E N 0.131 120.354 120.200 0.038 0.000 2.072 240 E HA -0.214 4.071 4.350 -0.109 0.000 0.191 240 E C 2.035 178.426 176.600 -0.347 0.000 0.985 240 E CA 1.057 57.419 56.400 -0.063 0.000 0.801 240 E CB -0.167 29.584 29.700 0.086 0.000 0.750 240 E HN 0.313 nan 8.360 nan 0.000 0.452 241 C N 0.658 119.644 119.300 -0.522 0.000 2.367 241 C HA -0.254 4.141 4.460 -0.109 0.000 0.276 241 C C 2.952 177.658 174.990 -0.473 0.000 1.195 241 C CA 1.831 60.328 59.018 -0.868 0.000 1.756 241 C CB -1.301 26.166 27.740 -0.455 0.000 2.046 241 C HN 0.645 nan 8.230 nan 0.000 0.453 242 A N -0.445 122.233 122.820 -0.236 0.000 1.903 242 A HA -0.221 4.034 4.320 -0.109 0.000 0.219 242 A C 2.081 179.512 177.584 -0.254 0.000 1.191 242 A CA 2.278 54.232 52.037 -0.138 0.000 0.638 242 A CB -0.874 18.183 19.000 0.095 0.000 0.823 242 A HN 0.712 nan 8.150 nan 0.000 0.451 243 L N -0.915 120.060 121.223 -0.413 0.000 2.179 243 L HA -0.034 4.241 4.340 -0.109 0.000 0.208 243 L C 2.134 178.764 176.870 -0.401 0.000 1.096 243 L CA 1.884 56.418 54.840 -0.510 0.000 0.779 243 L CB -0.470 41.208 42.059 -0.635 0.000 0.922 243 L HN 0.282 nan 8.230 nan 0.000 0.443 244 E N 0.219 120.205 120.200 -0.358 0.000 2.085 244 E HA -0.235 4.050 4.350 -0.109 0.000 0.194 244 E C 2.273 178.709 176.600 -0.274 0.000 0.994 244 E CA 1.878 58.102 56.400 -0.292 0.000 0.801 244 E CB -0.387 29.164 29.700 -0.248 0.000 0.743 244 E HN 0.591 nan 8.360 nan 0.000 0.453 245 I N 0.520 120.933 120.570 -0.262 0.000 2.179 245 I HA -0.284 3.821 4.170 -0.109 0.000 0.242 245 I C 2.372 178.376 176.117 -0.189 0.000 1.088 245 I CA 0.995 62.175 61.300 -0.200 0.000 1.357 245 I CB -0.283 37.616 38.000 -0.169 0.000 1.051 245 I HN 0.040 nan 8.210 nan 0.000 0.409 246 I N 0.527 120.974 120.570 -0.206 0.000 2.286 246 I HA -0.292 3.813 4.170 -0.109 0.000 0.248 246 I C 2.460 178.436 176.117 -0.235 0.000 1.115 246 I CA 1.495 62.695 61.300 -0.167 0.000 1.392 246 I CB -0.385 37.542 38.000 -0.121 0.000 1.065 246 I HN 0.139 nan 8.210 nan 0.000 0.418 247 K N 0.670 120.790 120.400 -0.466 0.000 2.025 247 K HA -0.083 4.172 4.320 -0.109 0.000 0.207 247 K C 2.276 178.715 176.600 -0.267 0.000 1.049 247 K CA 1.431 57.324 56.287 -0.656 0.000 0.933 247 K CB -0.619 31.339 32.500 -0.904 0.000 0.714 247 K HN 0.434 nan 8.250 nan 0.000 0.438 248 G N 1.154 109.821 108.800 -0.222 0.000 2.469 248 G HA2 -0.275 3.620 3.960 -0.109 0.000 0.219 248 G HA3 -0.275 3.620 3.960 -0.109 0.000 0.219 248 G C 1.558 176.404 174.900 -0.091 0.000 1.150 248 G CA 1.238 46.256 45.100 -0.137 0.000 0.763 248 G HN 0.430 nan 8.290 nan 0.000 0.561 249 G N 1.058 109.803 108.800 -0.092 0.000 2.453 249 G HA2 0.049 3.944 3.960 -0.109 0.000 0.215 249 G HA3 0.049 3.944 3.960 -0.109 0.000 0.215 249 G C 2.102 176.997 174.900 -0.007 0.000 1.201 249 G CA 1.611 46.682 45.100 -0.048 0.000 0.784 249 G HN 0.682 nan 8.290 nan 0.000 0.545 250 A N 0.349 123.179 122.820 0.016 0.000 1.978 250 A HA 0.114 4.369 4.320 -0.109 0.000 0.220 250 A C 2.288 179.928 177.584 0.092 0.000 1.170 250 A CA 1.140 53.235 52.037 0.097 0.000 0.636 250 A CB -0.319 18.832 19.000 0.251 0.000 0.810 250 A HN 0.361 nan 8.150 nan 0.000 0.448 251 L N -1.908 119.352 121.223 0.061 0.000 2.591 251 L HA 0.085 4.359 4.340 -0.109 0.000 0.228 251 L C 0.440 177.328 176.870 0.030 0.000 1.133 251 L CA 0.099 54.974 54.840 0.058 0.000 0.880 251 L CB -0.247 41.839 42.059 0.045 0.000 1.033 251 L HN 0.412 nan 8.230 nan 0.000 0.450 252 R N 0.403 120.914 120.500 0.018 0.000 3.422 252 R HA -0.185 4.090 4.340 -0.109 0.000 0.267 252 R C -0.026 176.279 176.300 0.008 0.000 1.074 252 R CA 0.312 56.421 56.100 0.015 0.000 0.718 252 R CB -1.957 28.358 30.300 0.026 0.000 1.157 252 R HN 0.512 nan 8.270 nan 0.000 0.440 253 Q N 0.254 120.047 119.800 -0.012 0.000 2.382 253 Q HA 0.100 4.374 4.340 -0.109 0.000 0.229 253 Q C 1.070 177.051 176.000 -0.031 0.000 1.006 253 Q CA -0.275 55.515 55.803 -0.022 0.000 0.916 253 Q CB 0.718 29.429 28.738 -0.046 0.000 1.235 253 Q HN 0.249 nan 8.270 nan 0.000 0.512 254 E N 0.838 121.021 120.200 -0.029 0.000 2.042 254 E HA -0.041 4.244 4.350 -0.109 0.000 0.189 254 E C -0.285 176.260 176.600 -0.092 0.000 0.974 254 E CA 0.850 57.232 56.400 -0.030 0.000 0.806 254 E CB 0.366 30.068 29.700 0.002 0.000 0.769 254 E HN 0.515 nan 8.360 nan 0.000 0.451 255 E N 0.831 120.931 120.200 -0.167 0.000 2.256 255 E HA 0.440 4.725 4.350 -0.109 0.000 0.267 255 E C -1.243 175.044 176.600 -0.521 0.000 0.892 255 E CA -0.527 55.647 56.400 -0.377 0.000 0.775 255 E CB 3.169 32.561 29.700 -0.514 0.000 1.207 255 E HN -0.160 nan 8.360 nan 0.000 0.420 256 V N 3.056 122.658 119.914 -0.520 0.000 2.409 256 V HA 0.293 4.348 4.120 -0.109 0.000 0.291 256 V C -1.277 174.557 176.094 -0.433 0.000 1.020 256 V CA -0.716 61.347 62.300 -0.395 0.000 0.848 256 V CB 0.486 32.192 31.823 -0.196 0.000 0.990 256 V HN 0.555 nan 8.190 nan 0.000 0.430 257 Y N 4.599 124.923 120.300 0.040 0.000 2.331 257 Y HA 0.635 5.120 4.550 -0.109 0.000 0.338 257 Y C -0.561 175.408 175.900 0.116 0.000 0.992 257 Y CA -0.663 57.469 58.100 0.053 0.000 1.121 257 Y CB 1.493 39.966 38.460 0.022 0.000 1.184 257 Y HN 0.644 nan 8.280 nan 0.000 0.469 258 Y N 2.784 123.148 120.300 0.107 0.000 2.330 258 Y HA 0.459 4.943 4.550 -0.110 0.000 0.324 258 Y C -1.699 174.227 175.900 0.044 0.000 1.093 258 Y CA -0.996 57.134 58.100 0.050 0.000 1.103 258 Y CB 1.494 39.956 38.460 0.003 0.000 1.183 258 Y HN 0.773 nan 8.280 nan 0.000 0.433 259 D N 1.414 121.560 120.400 -0.422 0.000 2.583 259 D HA 0.334 4.908 4.640 -0.109 0.000 0.248 259 D C 0.301 176.339 176.300 -0.438 0.000 1.209 259 D CA 0.124 53.951 54.000 -0.288 0.000 0.848 259 D CB 1.966 42.714 40.800 -0.088 0.000 1.431 259 D HN 0.387 nan 8.370 nan 0.000 0.436 260 S N 0.344 115.888 115.700 -0.259 0.000 2.355 260 S HA -0.075 4.330 4.470 -0.109 0.000 0.222 260 S C 1.223 175.693 174.600 -0.215 0.000 1.031 260 S CA 0.657 58.725 58.200 -0.219 0.000 0.993 260 S CB -0.400 62.735 63.200 -0.109 0.000 0.859 260 S HN 0.399 nan 8.310 nan 0.000 0.453 261 S N 1.501 117.106 115.700 -0.157 0.000 2.498 261 S HA 0.280 4.685 4.470 -0.109 0.000 0.314 261 S C 0.690 175.193 174.600 -0.162 0.000 1.141 261 S CA -0.600 57.489 58.200 -0.186 0.000 1.087 261 S CB -0.392 62.836 63.200 0.047 0.000 1.178 261 S HN 0.480 nan 8.310 nan 0.000 0.533 262 L N 5.086 126.151 121.223 -0.264 0.000 2.450 262 L HA -0.058 4.217 4.340 -0.109 0.000 0.224 262 L C 1.629 178.461 176.870 -0.064 0.000 1.149 262 L CA 0.594 55.329 54.840 -0.175 0.000 0.816 262 L CB -0.212 41.732 42.059 -0.191 0.000 0.932 262 L HN 0.725 nan 8.230 nan 0.000 0.449 263 W N 0.265 121.537 121.300 -0.047 0.000 2.233 263 W HA -0.193 4.401 4.660 -0.110 0.000 0.321 263 W C 2.509 178.995 176.519 -0.053 0.000 1.187 263 W CA 1.463 58.783 57.345 -0.042 0.000 1.172 263 W CB -1.622 27.820 29.460 -0.030 0.000 1.186 263 W HN 0.122 nan 8.180 nan 0.000 0.456 264 T N 0.863 115.590 114.554 0.290 0.000 2.582 264 T HA -0.416 3.869 4.350 -0.109 0.000 0.246 264 T C 1.586 176.304 174.700 0.030 0.000 1.236 264 T CA 3.703 65.878 62.100 0.125 0.000 1.125 264 T CB -1.507 67.428 68.868 0.113 0.000 0.837 264 T HN 0.363 nan 8.240 nan 0.000 0.458 265 T N 0.589 115.146 114.554 0.005 0.000 2.996 265 T HA -0.010 4.275 4.350 -0.109 0.000 0.271 265 T C 1.779 176.407 174.700 -0.120 0.000 1.126 265 T CA 1.089 63.166 62.100 -0.038 0.000 1.103 265 T CB -0.506 68.347 68.868 -0.024 0.000 0.870 265 T HN 0.412 nan 8.240 nan 0.000 0.528 266 L N -0.081 121.098 121.223 -0.074 0.000 2.286 266 L HA 0.367 4.642 4.340 -0.109 0.000 0.203 266 L C 2.154 178.951 176.870 -0.122 0.000 1.068 266 L CA 0.446 55.231 54.840 -0.092 0.000 0.811 266 L CB -0.050 41.998 42.059 -0.018 0.000 0.989 266 L HN 0.360 nan 8.230 nan 0.000 0.467 267 L N -3.002 118.173 121.223 -0.080 0.000 2.653 267 L HA 0.174 4.449 4.340 -0.109 0.000 0.232 267 L C 1.891 178.695 176.870 -0.109 0.000 1.169 267 L CA 0.024 54.819 54.840 -0.076 0.000 0.951 267 L CB -0.046 41.993 42.059 -0.033 0.000 1.181 267 L HN 0.065 nan 8.230 nan 0.000 0.460 268 I N 1.338 121.791 120.570 -0.195 0.000 2.480 268 I HA 0.026 4.131 4.170 -0.109 0.000 0.251 268 I C 1.651 177.632 176.117 -0.228 0.000 1.124 268 I CA 0.233 61.414 61.300 -0.199 0.000 1.444 268 I CB -0.225 37.636 38.000 -0.232 0.000 1.098 268 I HN 0.534 nan 8.210 nan 0.000 0.428 269 R N 1.685 121.945 120.500 -0.400 0.000 2.623 269 R HA 0.002 4.277 4.340 -0.109 0.000 0.271 269 R C -0.090 176.163 176.300 -0.077 0.000 1.043 269 R CA 0.267 56.242 56.100 -0.208 0.000 1.083 269 R CB -0.220 29.954 30.300 -0.211 0.000 0.974 269 R HN 0.407 nan 8.270 nan 0.000 0.436 270 N N 3.582 122.276 118.700 -0.010 0.000 2.511 270 N HA 0.257 4.932 4.740 -0.109 0.000 0.249 270 N C -2.040 173.476 175.510 0.012 0.000 0.971 270 N CA -2.199 50.851 53.050 -0.001 0.000 0.938 270 N CB 1.564 40.058 38.487 0.011 0.000 1.131 270 N HN 0.506 nan 8.380 nan 0.000 0.505 271 P HA 0.062 nan 4.420 nan 0.000 0.226 271 P C 0.861 178.168 177.300 0.013 0.000 1.161 271 P CA 0.434 63.535 63.100 0.002 0.000 0.804 271 P CB 0.387 32.079 31.700 -0.013 0.000 0.829 272 S N 0.593 116.304 115.700 0.018 0.000 2.359 272 S HA -0.203 4.201 4.470 -0.109 0.000 0.224 272 S C 2.075 176.706 174.600 0.052 0.000 1.035 272 S CA 1.312 59.532 58.200 0.033 0.000 1.018 272 S CB -0.773 62.446 63.200 0.032 0.000 0.876 272 S HN 0.149 nan 8.310 nan 0.000 0.448 273 R N 1.694 122.222 120.500 0.048 0.000 2.080 273 R HA -0.107 4.168 4.340 -0.109 0.000 0.236 273 R C 2.377 178.722 176.300 0.074 0.000 1.137 273 R CA 1.730 57.865 56.100 0.058 0.000 0.943 273 R CB -0.250 30.076 30.300 0.044 0.000 0.846 273 R HN 0.318 nan 8.270 nan 0.000 0.431 274 K N 0.080 120.516 120.400 0.060 0.000 2.063 274 K HA -0.155 4.100 4.320 -0.109 0.000 0.208 274 K C 1.988 178.648 176.600 0.099 0.000 1.048 274 K CA 1.432 57.761 56.287 0.069 0.000 0.928 274 K CB -0.019 32.499 32.500 0.031 0.000 0.713 274 K HN 0.160 nan 8.250 nan 0.000 0.442 275 I N 1.640 122.253 120.570 0.071 0.000 2.113 275 I HA -0.281 3.824 4.170 -0.109 0.000 0.238 275 I C 2.400 178.624 176.117 0.177 0.000 1.070 275 I CA 1.269 62.627 61.300 0.096 0.000 1.332 275 I CB -1.198 36.833 38.000 0.052 0.000 1.044 275 I HN 0.231 nan 8.210 nan 0.000 0.402 276 L N 0.354 121.673 121.223 0.160 0.000 2.081 276 L HA -0.253 4.022 4.340 -0.109 0.000 0.212 276 L C 2.523 179.572 176.870 0.298 0.000 1.080 276 L CA 1.513 56.494 54.840 0.234 0.000 0.754 276 L CB -0.448 41.735 42.059 0.206 0.000 0.893 276 L HN 0.334 nan 8.230 nan 0.000 0.433 277 E N -1.095 119.233 120.200 0.214 0.000 2.150 277 E HA -0.225 4.060 4.350 -0.109 0.000 0.193 277 E C 1.977 178.695 176.600 0.197 0.000 0.985 277 E CA 1.020 57.530 56.400 0.183 0.000 0.814 277 E CB -0.090 29.684 29.700 0.123 0.000 0.752 277 E HN 0.368 nan 8.360 nan 0.000 0.466 278 F N 1.482 121.468 119.950 0.060 0.000 2.084 278 F HA -0.138 4.320 4.527 -0.114 0.000 0.296 278 F C 1.893 177.702 175.800 0.013 0.000 1.111 278 F CA 1.133 59.152 58.000 0.031 0.000 1.224 278 F CB -0.159 38.852 39.000 0.019 0.000 0.991 278 F HN -0.094 nan 8.300 nan 0.000 0.471 279 L N -0.877 120.432 121.223 0.143 0.000 1.941 279 L HA -0.331 3.944 4.340 -0.109 0.000 0.224 279 L C 2.320 179.086 176.870 -0.174 0.000 1.081 279 L CA 1.955 56.748 54.840 -0.077 0.000 0.784 279 L CB -1.391 40.555 42.059 -0.188 0.000 0.894 279 L HN 0.122 nan 8.230 nan 0.000 0.436 280 Y N -0.313 119.986 120.300 -0.002 0.000 2.716 280 Y HA -0.176 4.304 4.550 -0.116 0.000 0.302 280 Y C 2.560 178.421 175.900 -0.065 0.000 1.160 280 Y CA 0.747 58.837 58.100 -0.017 0.000 1.362 280 Y CB -0.338 38.119 38.460 -0.005 0.000 0.988 280 Y HN 0.221 nan 8.280 nan 0.000 0.546 281 S N -0.059 115.633 115.700 -0.013 0.000 2.303 281 S HA -0.150 4.255 4.470 -0.109 0.000 0.170 281 S C 2.355 176.858 174.600 -0.162 0.000 1.226 281 S CA 1.480 59.608 58.200 -0.121 0.000 1.750 281 S CB -0.782 62.296 63.200 -0.202 0.000 0.714 281 S HN 0.498 nan 8.310 nan 0.000 0.383 282 T N 0.831 115.223 114.554 -0.271 0.000 2.869 282 T HA -0.087 4.198 4.350 -0.109 0.000 0.270 282 T C 1.346 176.026 174.700 -0.033 0.000 1.082 282 T CA 1.358 63.353 62.100 -0.175 0.000 1.123 282 T CB -0.838 67.866 68.868 -0.272 0.000 0.856 282 T HN 0.508 nan 8.240 nan 0.000 0.499 283 S N 0.205 115.875 115.700 -0.049 0.000 2.577 283 S HA 0.374 4.779 4.470 -0.109 0.000 0.239 283 S C 0.042 174.735 174.600 0.155 0.000 1.236 283 S CA -1.203 57.018 58.200 0.035 0.000 1.233 283 S CB -1.227 61.941 63.200 -0.052 0.000 0.908 283 S HN 0.516 nan 8.310 nan 0.000 0.493 284 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 284 Y HA 0.000 4.508 4.550 -0.070 0.000 0.201 284 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 284 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758