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 3d3e_1_A 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 VXXQAAPKEE 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 0.000 176.030 176.000 0.051 0.000 1.003 21 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 21 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 22 P HA 0.201 nan 4.420 nan 0.000 0.271 22 P C 0.182 177.511 177.300 0.048 0.000 1.216 22 P CA -0.356 62.775 63.100 0.051 0.000 0.776 22 P CB 0.803 32.535 31.700 0.053 0.000 0.881 23 L N 2.298 123.550 121.223 0.049 0.000 2.483 23 L HA 0.032 4.383 4.340 0.019 0.000 0.276 23 L C 1.256 178.154 176.870 0.046 0.000 1.213 23 L CA 0.104 54.972 54.840 0.047 0.000 0.843 23 L CB -0.030 42.060 42.059 0.052 0.000 1.107 23 L HN 0.439 nan 8.230 nan 0.000 0.487 24 N N 1.432 120.156 118.700 0.040 0.000 2.466 24 N HA 0.055 4.806 4.740 0.019 0.000 0.251 24 N C -0.752 174.780 175.510 0.037 0.000 1.164 24 N CA -0.174 52.898 53.050 0.037 0.000 0.888 24 N CB 0.181 38.686 38.487 0.030 0.000 1.177 24 N HN 0.713 nan 8.380 nan 0.000 0.498 25 E N -2.325 117.902 120.200 0.045 0.000 2.425 25 E HA 0.361 4.722 4.350 0.019 0.000 0.272 25 E C -1.164 175.476 176.600 0.065 0.000 1.061 25 E CA -1.001 55.426 56.400 0.046 0.000 0.877 25 E CB 0.921 30.643 29.700 0.036 0.000 1.590 25 E HN 0.013 nan 8.360 nan 0.000 0.462 26 E N -0.305 119.937 120.200 0.069 0.000 2.259 26 E HA 0.484 4.845 4.350 0.019 0.000 0.257 26 E C -1.475 175.208 176.600 0.139 0.000 0.998 26 E CA -1.086 55.379 56.400 0.109 0.000 0.866 26 E CB 1.252 31.010 29.700 0.098 0.000 1.220 26 E HN 0.420 nan 8.360 nan 0.000 0.415 27 F N 2.185 122.147 119.950 0.020 0.000 2.404 27 F HA 0.472 5.011 4.527 0.020 0.000 0.339 27 F C -0.636 175.176 175.800 0.021 0.000 1.105 27 F CA -0.661 57.350 58.000 0.019 0.000 1.087 27 F CB 0.681 39.690 39.000 0.016 0.000 1.143 27 F HN 0.269 nan 8.300 nan 0.000 0.491 28 R N 5.128 124.969 120.500 -1.099 0.000 2.621 28 R HA 0.415 4.766 4.340 0.019 0.000 0.284 28 R C -2.881 172.706 176.300 -1.189 0.000 0.998 28 R CA -1.859 53.633 56.100 -1.013 0.000 0.895 28 R CB 0.838 30.908 30.300 -0.383 0.000 1.195 28 R HN 0.347 nan 8.270 nan 0.000 0.450 29 P HA -0.274 nan 4.420 nan 0.000 0.222 29 P C 0.624 177.815 177.300 -0.181 0.000 1.159 29 P CA 1.726 64.659 63.100 -0.277 0.000 0.920 29 P CB 0.242 31.901 31.700 -0.068 0.000 0.793 30 E N -1.506 118.590 120.200 -0.174 0.000 2.253 30 E HA -0.211 4.150 4.350 0.019 0.000 0.202 30 E C 1.922 178.484 176.600 -0.065 0.000 1.014 30 E CA 1.259 57.603 56.400 -0.093 0.000 0.823 30 E CB -0.982 28.665 29.700 -0.087 0.000 0.736 30 E HN 0.347 nan 8.360 nan 0.000 0.478 31 M N -0.702 118.836 119.600 -0.103 0.000 2.358 31 M HA -0.118 4.373 4.480 0.019 0.000 0.264 31 M C 0.854 177.185 176.300 0.052 0.000 1.064 31 M CA 0.753 56.042 55.300 -0.019 0.000 1.093 31 M CB 0.168 32.767 32.600 -0.003 0.000 1.401 31 M HN 0.091 nan 8.290 nan 0.000 0.440 32 L N -0.799 120.468 121.223 0.073 0.000 2.616 32 L HA 0.181 4.532 4.340 0.019 0.000 0.229 32 L C 0.763 177.672 176.870 0.064 0.000 1.110 32 L CA 0.498 55.397 54.840 0.099 0.000 0.884 32 L CB -0.706 41.444 42.059 0.151 0.000 1.115 32 L HN 0.275 nan 8.230 nan 0.000 0.481 33 Q N 0.285 120.106 119.800 0.035 0.000 2.247 33 Q HA 0.214 4.565 4.340 0.019 0.000 0.288 33 Q C 1.213 177.235 176.000 0.037 0.000 1.079 33 Q CA 1.037 56.850 55.803 0.017 0.000 0.932 33 Q CB 0.288 29.026 28.738 0.001 0.000 1.133 33 Q HN 0.477 nan 8.270 nan 0.000 0.377 34 G N 3.353 112.168 108.800 0.024 0.000 2.187 34 G HA2 -0.279 3.692 3.960 0.019 0.000 0.261 34 G HA3 -0.279 3.692 3.960 0.019 0.000 0.261 34 G C -0.304 174.738 174.900 0.237 0.000 1.000 34 G CA 0.171 45.345 45.100 0.124 0.000 0.718 34 G HN 0.488 nan 8.290 nan 0.000 0.519 35 K N 0.664 121.159 120.400 0.160 0.000 2.227 35 K HA 0.289 4.621 4.320 0.019 0.000 0.280 35 K C 0.466 177.167 176.600 0.168 0.000 1.041 35 K CA -0.402 55.968 56.287 0.138 0.000 0.905 35 K CB 1.198 33.754 32.500 0.093 0.000 1.068 35 K HN 0.321 nan 8.250 nan 0.000 0.470 36 K N 1.871 122.348 120.400 0.129 0.000 2.339 36 K HA 0.297 4.628 4.320 0.019 0.000 0.286 36 K C -0.283 176.364 176.600 0.079 0.000 1.050 36 K CA -0.407 55.946 56.287 0.110 0.000 0.956 36 K CB 0.890 33.397 32.500 0.012 0.000 0.990 36 K HN 0.177 nan 8.250 nan 0.000 0.475 37 V N 4.447 124.416 119.914 0.093 0.000 2.888 37 V HA 0.427 4.558 4.120 0.019 0.000 0.309 37 V C -0.478 175.665 176.094 0.082 0.000 1.114 37 V CA -0.916 61.429 62.300 0.075 0.000 0.940 37 V CB 2.026 33.896 31.823 0.079 0.000 1.021 37 V HN 0.641 nan 8.190 nan 0.000 0.426 38 I N 3.147 123.764 120.570 0.080 0.000 2.493 38 I HA 0.666 4.848 4.170 0.019 0.000 0.298 38 I C -1.002 175.182 176.117 0.111 0.000 0.998 38 I CA -0.878 60.501 61.300 0.130 0.000 1.137 38 I CB 2.148 40.248 38.000 0.167 0.000 1.310 38 I HN 0.284 nan 8.210 nan 0.000 0.445 39 V N 3.790 123.781 119.914 0.128 0.000 2.623 39 V HA 0.401 4.532 4.120 0.019 0.000 0.304 39 V C 0.019 176.140 176.094 0.046 0.000 1.054 39 V CA -0.598 61.740 62.300 0.063 0.000 0.882 39 V CB 2.057 33.905 31.823 0.042 0.000 1.002 39 V HN 0.870 nan 8.190 nan 0.000 0.424 40 T N 0.308 114.867 114.554 0.008 0.000 2.952 40 T HA 0.639 5.000 4.350 0.019 0.000 0.286 40 T C 0.934 175.655 174.700 0.035 0.000 1.024 40 T CA 0.172 62.253 62.100 -0.031 0.000 1.029 40 T CB 1.580 70.431 68.868 -0.028 0.000 1.094 40 T HN 2.095 nan 8.240 nan 0.000 0.515 41 G N 0.387 109.204 108.800 0.028 0.000 2.356 41 G HA2 -0.056 3.916 3.960 0.019 0.000 0.296 41 G HA3 -0.056 3.916 3.960 0.019 0.000 0.296 41 G C 0.706 175.614 174.900 0.014 0.000 1.022 41 G CA 0.172 45.309 45.100 0.061 0.000 0.961 41 G HN 1.548 nan 8.290 nan 0.000 0.510 42 A N -0.266 122.548 122.820 -0.010 0.000 2.307 42 A HA 0.533 4.864 4.320 0.019 0.000 0.218 42 A C 2.267 179.811 177.584 -0.066 0.000 1.228 42 A CA 1.454 53.468 52.037 -0.038 0.000 0.857 42 A CB -0.178 18.810 19.000 -0.019 0.000 0.897 42 A HN 1.544 nan 8.150 nan 0.000 0.495 43 S N 0.250 115.922 115.700 -0.046 0.000 2.461 43 S HA 0.052 4.534 4.470 0.019 0.000 0.228 43 S C 0.775 175.338 174.600 -0.063 0.000 1.005 43 S CA 0.653 58.820 58.200 -0.056 0.000 0.942 43 S CB -0.235 62.939 63.200 -0.044 0.000 0.776 43 S HN 0.693 nan 8.310 nan 0.000 0.514 44 K N -1.116 119.252 120.400 -0.054 0.000 2.466 44 K HA 0.680 5.011 4.320 0.019 0.000 0.277 44 K C 0.650 177.223 176.600 -0.045 0.000 1.039 44 K CA -0.812 55.446 56.287 -0.049 0.000 0.904 44 K CB 0.162 32.648 32.500 -0.024 0.000 1.506 44 K HN 0.208 nan 8.250 nan 0.000 0.441 45 G N 0.850 109.632 108.800 -0.030 0.000 2.574 45 G HA2 -0.336 3.636 3.960 0.019 0.000 0.295 45 G HA3 -0.336 3.636 3.960 0.019 0.000 0.295 45 G C 0.875 175.757 174.900 -0.029 0.000 1.300 45 G CA 0.531 45.621 45.100 -0.017 0.000 0.944 45 G HN 0.719 nan 8.290 nan 0.000 0.551 46 I N 1.364 121.924 120.570 -0.016 0.000 2.236 46 I HA -0.204 3.977 4.170 0.019 0.000 0.249 46 I C 3.024 179.112 176.117 -0.049 0.000 1.102 46 I CA 2.003 63.285 61.300 -0.030 0.000 1.365 46 I CB -0.904 37.082 38.000 -0.024 0.000 1.051 46 I HN 0.660 nan 8.210 nan 0.000 0.420 47 G N 0.842 109.616 108.800 -0.043 0.000 2.433 47 G HA2 -0.288 3.683 3.960 0.019 0.000 0.216 47 G HA3 -0.288 3.683 3.960 0.019 0.000 0.216 47 G C 1.746 176.582 174.900 -0.107 0.000 1.186 47 G CA 0.950 46.018 45.100 -0.052 0.000 0.779 47 G HN 0.326 nan 8.290 nan 0.000 0.543 48 R N 0.310 120.713 120.500 -0.162 0.000 2.080 48 R HA -0.120 4.231 4.340 0.019 0.000 0.236 48 R C 2.516 178.538 176.300 -0.463 0.000 1.137 48 R CA 1.834 57.717 56.100 -0.361 0.000 0.943 48 R CB -0.268 29.823 30.300 -0.348 0.000 0.846 48 R HN 0.244 nan 8.270 nan 0.000 0.431 49 E N 0.695 120.778 120.200 -0.194 0.000 2.070 49 E HA -0.266 4.095 4.350 0.019 0.000 0.197 49 E C 2.057 178.760 176.600 0.172 0.000 1.004 49 E CA 1.748 58.174 56.400 0.044 0.000 0.805 49 E CB -0.412 29.359 29.700 0.119 0.000 0.744 49 E HN 0.512 nan 8.360 nan 0.000 0.451 50 M N 0.160 119.774 119.600 0.024 0.000 2.149 50 M HA -0.171 4.320 4.480 0.019 0.000 0.261 50 M C 2.331 178.670 176.300 0.065 0.000 1.064 50 M CA 1.628 56.938 55.300 0.016 0.000 1.102 50 M CB -0.350 32.220 32.600 -0.050 0.000 1.369 50 M HN 0.108 nan 8.290 nan 0.000 0.408 51 A N -0.356 122.449 122.820 -0.026 0.000 1.898 51 A HA -0.159 4.172 4.320 0.019 0.000 0.216 51 A C 1.766 179.438 177.584 0.146 0.000 1.181 51 A CA 1.299 53.336 52.037 -0.001 0.000 0.620 51 A CB -0.831 18.097 19.000 -0.121 0.000 0.819 51 A HN 0.394 nan 8.150 nan 0.000 0.442 52 Y N 0.184 120.548 120.300 0.107 0.000 2.089 52 Y HA -0.206 4.355 4.550 0.019 0.000 0.282 52 Y C 2.619 178.545 175.900 0.043 0.000 1.139 52 Y CA 0.972 59.117 58.100 0.076 0.000 1.123 52 Y CB -1.468 37.012 38.460 0.034 0.000 0.980 52 Y HN 0.474 nan 8.280 nan 0.000 0.493 53 H N -0.262 118.925 119.070 0.196 0.000 2.325 53 H HA -0.220 4.347 4.556 0.019 0.000 0.293 53 H C 2.441 177.834 175.328 0.109 0.000 1.106 53 H CA 1.917 58.036 56.048 0.120 0.000 1.247 53 H CB -0.618 29.181 29.762 0.061 0.000 1.359 53 H HN 0.297 nan 8.280 nan 0.000 0.488 54 L N 0.121 121.481 121.223 0.228 0.000 2.079 54 L HA -0.201 4.150 4.340 0.019 0.000 0.210 54 L C 2.920 179.861 176.870 0.118 0.000 1.081 54 L CA 0.952 55.883 54.840 0.152 0.000 0.752 54 L CB -0.479 41.651 42.059 0.119 0.000 0.896 54 L HN 0.270 nan 8.230 nan 0.000 0.433 55 A N 0.127 123.022 122.820 0.125 0.000 1.855 55 A HA -0.201 4.131 4.320 0.019 0.000 0.215 55 A C 2.086 179.695 177.584 0.042 0.000 1.191 55 A CA 1.325 53.406 52.037 0.073 0.000 0.613 55 A CB -0.393 18.662 19.000 0.091 0.000 0.829 55 A HN 0.301 nan 8.150 nan 0.000 0.442 56 K N -0.501 119.930 120.400 0.052 0.000 2.588 56 K HA -0.150 4.181 4.320 0.019 0.000 0.196 56 K C 1.126 177.753 176.600 0.046 0.000 1.044 56 K CA 1.372 57.677 56.287 0.030 0.000 0.934 56 K CB -0.394 32.122 32.500 0.026 0.000 0.773 56 K HN 0.651 nan 8.250 nan 0.000 0.489 57 M N -1.996 117.638 119.600 0.058 0.000 2.304 57 M HA 0.189 4.680 4.480 0.019 0.000 0.281 57 M C 0.909 177.217 176.300 0.014 0.000 1.014 57 M CA 0.411 55.744 55.300 0.055 0.000 1.054 57 M CB 1.082 33.745 32.600 0.105 0.000 1.551 57 M HN 0.184 nan 8.290 nan 0.000 0.548 58 G N 2.153 110.948 108.800 -0.008 0.000 2.160 58 G HA2 -0.166 3.806 3.960 0.019 0.000 0.244 58 G HA3 -0.166 3.806 3.960 0.019 0.000 0.244 58 G C 0.166 174.999 174.900 -0.112 0.000 1.022 58 G CA 0.177 45.240 45.100 -0.062 0.000 0.741 58 G HN 0.733 nan 8.290 nan 0.000 0.508 59 A N 0.132 122.918 122.820 -0.057 0.000 2.313 59 A HA 0.663 4.995 4.320 0.019 0.000 0.261 59 A C 0.562 178.072 177.584 -0.123 0.000 1.090 59 A CA -0.407 51.603 52.037 -0.045 0.000 0.807 59 A CB 0.305 19.336 19.000 0.052 0.000 1.055 59 A HN 0.496 nan 8.150 nan 0.000 0.492 60 H N -0.300 118.800 119.070 0.051 0.000 2.582 60 H HA 0.436 5.004 4.556 0.019 0.000 0.345 60 H C -0.171 175.197 175.328 0.067 0.000 1.104 60 H CA 0.422 56.505 56.048 0.059 0.000 1.390 60 H CB 1.217 31.011 29.762 0.053 0.000 1.461 60 H HN 0.654 nan 8.280 nan 0.000 0.551 61 V N 0.832 120.858 119.914 0.186 0.000 2.851 61 V HA 0.484 4.616 4.120 0.019 0.000 0.307 61 V C -1.051 175.145 176.094 0.170 0.000 1.129 61 V CA -0.740 61.650 62.300 0.150 0.000 0.932 61 V CB 1.690 33.584 31.823 0.118 0.000 1.024 61 V HN 0.430 nan 8.190 nan 0.000 0.426 62 V N 5.435 125.448 119.914 0.165 0.000 2.555 62 V HA 0.857 4.988 4.120 0.019 0.000 0.302 62 V C 0.018 176.265 176.094 0.254 0.000 1.038 62 V CA -0.024 62.397 62.300 0.202 0.000 0.887 62 V CB 1.867 33.761 31.823 0.119 0.000 0.991 62 V HN 1.382 nan 8.190 nan 0.000 0.434 63 V N 1.317 121.405 119.914 0.289 0.000 2.962 63 V HA 0.978 5.109 4.120 0.019 0.000 0.313 63 V C -0.560 175.692 176.094 0.265 0.000 1.099 63 V CA -0.356 62.087 62.300 0.238 0.000 0.971 63 V CB 2.032 33.947 31.823 0.154 0.000 1.028 63 V HN 0.892 nan 8.190 nan 0.000 0.430 64 T N 1.019 115.634 114.554 0.102 0.000 2.868 64 T HA 0.948 5.309 4.350 0.019 0.000 0.306 64 T C -0.560 174.114 174.700 -0.044 0.000 1.224 64 T CA 0.458 62.568 62.100 0.017 0.000 1.012 64 T CB 1.664 70.327 68.868 -0.342 0.000 1.221 64 T HN 2.446 nan 8.240 nan 0.000 0.499 65 A N 2.226 125.029 122.820 -0.027 0.000 2.462 65 A HA 0.607 4.938 4.320 0.019 0.000 0.299 65 A C 0.284 177.829 177.584 -0.065 0.000 1.047 65 A CA -0.405 51.600 52.037 -0.054 0.000 0.581 65 A CB 0.156 19.139 19.000 -0.028 0.000 1.466 65 A HN 0.752 nan 8.150 nan 0.000 0.616 66 R N 0.057 120.515 120.500 -0.069 0.000 2.055 66 R HA 0.182 4.534 4.340 0.019 0.000 0.221 66 R C 1.054 177.320 176.300 -0.056 0.000 1.154 66 R CA 1.125 57.170 56.100 -0.091 0.000 0.975 66 R CB -0.227 30.023 30.300 -0.083 0.000 0.869 66 R HN 0.631 nan 8.270 nan 0.000 0.437 67 S N 1.737 117.410 115.700 -0.045 0.000 2.488 67 S HA 0.002 4.484 4.470 0.019 0.000 0.278 67 S C 1.145 175.705 174.600 -0.066 0.000 1.259 67 S CA -0.350 57.823 58.200 -0.045 0.000 1.061 67 S CB 0.738 63.911 63.200 -0.044 0.000 0.910 67 S HN 0.326 nan 8.310 nan 0.000 0.491 68 K N 3.789 124.155 120.400 -0.057 0.000 2.167 68 K HA -0.053 4.278 4.320 0.019 0.000 0.203 68 K C 1.200 177.664 176.600 -0.226 0.000 1.052 68 K CA 1.176 57.379 56.287 -0.140 0.000 0.956 68 K CB -0.254 32.267 32.500 0.035 0.000 0.735 68 K HN 0.516 nan 8.250 nan 0.000 0.451 69 E N 1.485 121.616 120.200 -0.114 0.000 2.049 69 E HA -0.196 4.165 4.350 0.019 0.000 0.198 69 E C 2.209 178.739 176.600 -0.116 0.000 1.007 69 E CA 2.711 59.053 56.400 -0.096 0.000 0.809 69 E CB -0.699 28.971 29.700 -0.050 0.000 0.749 69 E HN 0.680 nan 8.360 nan 0.000 0.450 70 T N -1.138 113.353 114.554 -0.104 0.000 2.904 70 T HA -0.034 4.327 4.350 0.019 0.000 0.267 70 T C 1.982 176.607 174.700 -0.125 0.000 1.059 70 T CA 0.682 62.730 62.100 -0.087 0.000 1.137 70 T CB -0.353 68.479 68.868 -0.060 0.000 0.879 70 T HN 0.030 nan 8.240 nan 0.000 0.467 71 L N 0.621 121.715 121.223 -0.215 0.000 2.046 71 L HA -0.115 4.237 4.340 0.019 0.000 0.208 71 L C 3.209 179.868 176.870 -0.352 0.000 1.077 71 L CA 1.532 56.201 54.840 -0.286 0.000 0.747 71 L CB -0.632 41.175 42.059 -0.421 0.000 0.896 71 L HN 0.304 nan 8.230 nan 0.000 0.432 72 Q N -0.020 119.493 119.800 -0.478 0.000 2.096 72 Q HA -0.297 4.054 4.340 0.019 0.000 0.208 72 Q C 2.236 178.197 176.000 -0.065 0.000 0.993 72 Q CA 1.996 57.639 55.803 -0.266 0.000 0.862 72 Q CB -0.121 28.514 28.738 -0.172 0.000 0.915 72 Q HN 0.391 nan 8.270 nan 0.000 0.416 73 K N -0.230 120.144 120.400 -0.043 0.000 2.009 73 K HA -0.155 4.176 4.320 0.019 0.000 0.210 73 K C 2.095 178.762 176.600 0.111 0.000 1.049 73 K CA 1.585 57.892 56.287 0.034 0.000 0.929 73 K CB -0.241 32.274 32.500 0.026 0.000 0.714 73 K HN 0.018 nan 8.250 nan 0.000 0.440 74 V N 0.951 120.926 119.914 0.102 0.000 2.278 74 V HA -0.292 3.839 4.120 0.019 0.000 0.251 74 V C 2.264 178.500 176.094 0.237 0.000 1.062 74 V CA 1.823 64.245 62.300 0.202 0.000 1.038 74 V CB -0.607 31.243 31.823 0.045 0.000 0.646 74 V HN 0.123 nan 8.190 nan 0.000 0.447 75 V N -0.090 119.908 119.914 0.140 0.000 2.255 75 V HA -0.286 3.846 4.120 0.019 0.000 0.247 75 V C 2.736 178.895 176.094 0.108 0.000 1.051 75 V CA 2.503 64.883 62.300 0.133 0.000 1.018 75 V CB -0.780 31.142 31.823 0.165 0.000 0.641 75 V HN 0.666 nan 8.190 nan 0.000 0.445 76 S N -1.107 114.654 115.700 0.102 0.000 2.383 76 S HA -0.294 4.187 4.470 0.019 0.000 0.229 76 S C 2.130 176.773 174.600 0.071 0.000 1.030 76 S CA 1.874 60.117 58.200 0.072 0.000 1.002 76 S CB -0.525 62.714 63.200 0.065 0.000 0.829 76 S HN 0.789 nan 8.310 nan 0.000 0.467 77 H N -0.297 118.789 119.070 0.026 0.000 2.512 77 H HA 0.070 4.637 4.556 0.019 0.000 0.279 77 H C 1.943 177.236 175.328 -0.057 0.000 0.999 77 H CA 1.292 57.309 56.048 -0.051 0.000 1.283 77 H CB -0.399 29.288 29.762 -0.125 0.000 1.421 77 H HN 0.524 nan 8.280 nan 0.000 0.554 78 C N 0.488 119.878 119.300 0.150 0.000 2.450 78 C HA 0.003 4.474 4.460 0.019 0.000 0.279 78 C C 2.997 177.977 174.990 -0.016 0.000 1.335 78 C CA 0.068 59.162 59.018 0.127 0.000 1.749 78 C CB -0.899 26.957 27.740 0.193 0.000 1.963 78 C HN 0.459 nan 8.230 nan 0.000 0.501 79 L N 0.874 122.075 121.223 -0.037 0.000 2.017 79 L HA -0.180 4.171 4.340 0.019 0.000 0.208 79 L C 2.649 179.453 176.870 -0.110 0.000 1.073 79 L CA 1.677 56.478 54.840 -0.065 0.000 0.745 79 L CB -0.782 41.246 42.059 -0.052 0.000 0.894 79 L HN 0.411 nan 8.230 nan 0.000 0.432 80 E N 0.355 120.450 120.200 -0.176 0.000 2.049 80 E HA -0.252 4.110 4.350 0.019 0.000 0.198 80 E C 2.226 178.688 176.600 -0.230 0.000 1.007 80 E CA 1.286 57.550 56.400 -0.227 0.000 0.809 80 E CB -0.280 29.207 29.700 -0.355 0.000 0.749 80 E HN 0.427 nan 8.360 nan 0.000 0.450 81 L N -0.442 120.602 121.223 -0.298 0.000 2.450 81 L HA -0.073 4.278 4.340 0.019 0.000 0.224 81 L C 1.278 178.085 176.870 -0.105 0.000 1.149 81 L CA 0.755 55.473 54.840 -0.204 0.000 0.816 81 L CB -0.336 41.616 42.059 -0.178 0.000 0.932 81 L HN 0.429 nan 8.230 nan 0.000 0.449 82 G N -0.487 108.256 108.800 -0.094 0.000 2.173 82 G HA2 -0.123 3.848 3.960 0.019 0.000 0.174 82 G HA3 -0.123 3.848 3.960 0.019 0.000 0.174 82 G C 0.197 175.061 174.900 -0.060 0.000 1.025 82 G CA -0.273 44.786 45.100 -0.068 0.000 0.706 82 G HN 0.450 nan 8.290 nan 0.000 0.499 83 A N 0.136 122.924 122.820 -0.054 0.000 2.488 83 A HA 0.797 5.128 4.320 0.019 0.000 0.249 83 A C 1.822 179.337 177.584 -0.115 0.000 1.083 83 A CA 0.959 52.956 52.037 -0.066 0.000 0.768 83 A CB 0.462 19.448 19.000 -0.024 0.000 1.017 83 A HN 1.886 nan 8.150 nan 0.000 0.496 84 A N 2.537 125.223 122.820 -0.224 0.000 1.927 84 A HA 0.136 4.468 4.320 0.019 0.000 0.220 84 A C 1.297 178.795 177.584 -0.143 0.000 1.185 84 A CA 2.169 54.021 52.037 -0.308 0.000 0.639 84 A CB -0.665 17.846 19.000 -0.816 0.000 0.820 84 A HN 2.162 nan 8.150 nan 0.000 0.451 85 S N -4.286 111.363 115.700 -0.085 0.000 2.587 85 S HA 0.697 5.178 4.470 0.019 0.000 0.269 85 S C -0.880 173.728 174.600 0.014 0.000 1.154 85 S CA -0.150 58.085 58.200 0.058 0.000 0.824 85 S CB 1.171 64.553 63.200 0.304 0.000 1.118 85 S HN 1.813 nan 8.310 nan 0.000 0.462 86 A N 1.621 124.319 122.820 -0.204 0.000 2.480 86 A HA 0.771 5.102 4.320 0.019 0.000 0.289 86 A C -1.146 176.155 177.584 -0.471 0.000 1.044 86 A CA -0.631 51.307 52.037 -0.164 0.000 0.761 86 A CB 0.820 19.787 19.000 -0.055 0.000 1.289 86 A HN 0.888 nan 8.150 nan 0.000 0.401 87 H N 0.533 119.683 119.070 0.134 0.000 2.977 87 H HA 0.619 5.186 4.556 0.019 0.000 0.350 87 H C -1.421 174.032 175.328 0.208 0.000 1.238 87 H CA -0.292 55.836 56.048 0.134 0.000 1.124 87 H CB 2.156 31.937 29.762 0.032 0.000 1.866 87 H HN 0.843 nan 8.280 nan 0.000 0.550 88 Y N -0.597 119.842 120.300 0.232 0.000 2.570 88 Y HA 0.764 5.325 4.550 0.019 0.000 0.345 88 Y C -1.385 174.647 175.900 0.220 0.000 1.014 88 Y CA -1.127 57.095 58.100 0.202 0.000 1.063 88 Y CB 1.464 40.009 38.460 0.142 0.000 1.272 88 Y HN 0.412 nan 8.280 nan 0.000 0.477 89 I N 2.696 123.469 120.570 0.338 0.000 2.534 89 I HA 0.697 4.879 4.170 0.019 0.000 0.288 89 I C -0.758 175.633 176.117 0.457 0.000 1.077 89 I CA -1.230 60.254 61.300 0.307 0.000 1.051 89 I CB 2.144 40.382 38.000 0.397 0.000 1.234 89 I HN 0.933 nan 8.210 nan 0.000 0.425 90 A N 4.272 127.319 122.820 0.377 0.000 2.312 90 A HA 1.001 5.332 4.320 0.019 0.000 0.326 90 A C 0.004 177.512 177.584 -0.126 0.000 1.172 90 A CA -0.307 51.846 52.037 0.193 0.000 0.821 90 A CB 1.307 20.410 19.000 0.172 0.000 1.166 90 A HN 0.997 nan 8.150 nan 0.000 0.493 91 G N -0.659 107.802 108.800 -0.565 0.000 2.361 91 G HA2 0.471 4.442 3.960 0.019 0.000 0.299 91 G HA3 0.471 4.442 3.960 0.019 0.000 0.299 91 G C -0.799 173.486 174.900 -1.024 0.000 1.544 91 G CA 0.072 44.310 45.100 -1.437 0.000 0.860 91 G HN 1.016 nan 8.290 nan 0.000 0.610 92 T N 1.385 115.520 114.554 -0.699 0.000 2.771 92 T HA 0.403 4.764 4.350 0.019 0.000 0.291 92 T C 1.649 176.286 174.700 -0.106 0.000 0.954 92 T CA -0.552 61.378 62.100 -0.283 0.000 1.045 92 T CB 0.519 69.294 68.868 -0.154 0.000 0.917 92 T HN 0.364 nan 8.240 nan 0.000 0.484 93 M N 3.414 122.999 119.600 -0.026 0.000 2.700 93 M HA 0.043 4.534 4.480 0.019 0.000 0.249 93 M C 1.633 178.001 176.300 0.114 0.000 1.082 93 M CA 0.839 56.179 55.300 0.067 0.000 1.077 93 M CB -0.831 31.738 32.600 -0.051 0.000 1.477 93 M HN 0.749 nan 8.290 nan 0.000 0.529 94 E N 0.209 120.452 120.200 0.071 0.000 2.463 94 E HA -0.128 4.234 4.350 0.019 0.000 0.201 94 E C 0.323 176.964 176.600 0.068 0.000 1.045 94 E CA 0.445 56.886 56.400 0.069 0.000 0.872 94 E CB 0.045 29.769 29.700 0.040 0.000 0.797 94 E HN 0.308 nan 8.360 nan 0.000 0.538 95 D N 0.041 120.494 120.400 0.089 0.000 2.420 95 D HA 0.055 4.706 4.640 0.019 0.000 0.255 95 D C 0.941 177.328 176.300 0.147 0.000 1.185 95 D CA -0.278 53.784 54.000 0.105 0.000 0.904 95 D CB 0.786 41.642 40.800 0.094 0.000 1.102 95 D HN -0.176 nan 8.370 nan 0.000 0.534 96 M N 1.541 121.200 119.600 0.098 0.000 2.267 96 M HA -0.103 4.388 4.480 0.019 0.000 0.263 96 M C 1.697 178.045 176.300 0.080 0.000 1.063 96 M CA 1.071 56.418 55.300 0.079 0.000 1.090 96 M CB -1.285 31.343 32.600 0.046 0.000 1.392 96 M HN 0.275 nan 8.290 nan 0.000 0.422 97 T N 0.807 115.417 114.554 0.094 0.000 2.701 97 T HA -0.141 4.221 4.350 0.019 0.000 0.263 97 T C 1.561 176.329 174.700 0.114 0.000 1.040 97 T CA 1.348 63.500 62.100 0.087 0.000 1.147 97 T CB -0.520 68.400 68.868 0.086 0.000 0.865 97 T HN 0.338 nan 8.240 nan 0.000 0.426 98 F N 2.462 122.429 119.950 0.028 0.000 2.091 98 F HA -0.115 4.423 4.527 0.018 0.000 0.299 98 F C 2.421 178.262 175.800 0.067 0.000 1.103 98 F CA 1.169 59.193 58.000 0.040 0.000 1.228 98 F CB -0.711 38.297 39.000 0.014 0.000 0.984 98 F HN 0.146 nan 8.300 nan 0.000 0.477 99 A N -0.657 122.162 122.820 -0.002 0.000 2.076 99 A HA -0.223 4.108 4.320 0.019 0.000 0.220 99 A C 2.195 179.740 177.584 -0.065 0.000 1.160 99 A CA 1.895 53.874 52.037 -0.096 0.000 0.653 99 A CB -0.840 18.180 19.000 0.033 0.000 0.801 99 A HN 0.636 nan 8.150 nan 0.000 0.455 100 E N -0.994 119.177 120.200 -0.049 0.000 2.166 100 E HA -0.071 4.291 4.350 0.019 0.000 0.192 100 E C 2.076 178.638 176.600 -0.063 0.000 0.967 100 E CA 0.502 56.885 56.400 -0.028 0.000 0.840 100 E CB 0.019 29.716 29.700 -0.006 0.000 0.795 100 E HN 0.753 nan 8.360 nan 0.000 0.470 101 Q N -0.461 119.283 119.800 -0.094 0.000 2.269 101 Q HA -0.071 4.280 4.340 0.019 0.000 0.201 101 Q C 1.795 177.688 176.000 -0.179 0.000 0.946 101 Q CA 0.618 56.356 55.803 -0.108 0.000 0.877 101 Q CB -0.053 28.648 28.738 -0.061 0.000 0.963 101 Q HN 0.266 nan 8.270 nan 0.000 0.472 102 F N 0.842 120.517 119.950 -0.457 0.000 2.091 102 F HA -0.250 4.289 4.527 0.020 0.000 0.299 102 F C 1.787 177.432 175.800 -0.260 0.000 1.103 102 F CA 1.283 58.987 58.000 -0.493 0.000 1.228 102 F CB -0.213 38.331 39.000 -0.760 0.000 0.984 102 F HN -0.195 nan 8.300 nan 0.000 0.477 103 V N 0.485 120.214 119.914 -0.309 0.000 2.453 103 V HA -0.182 3.949 4.120 0.019 0.000 0.247 103 V C 2.736 178.650 176.094 -0.301 0.000 1.048 103 V CA 1.439 63.534 62.300 -0.342 0.000 1.049 103 V CB -1.390 30.389 31.823 -0.074 0.000 0.672 103 V HN 0.517 nan 8.190 nan 0.000 0.457 104 A N -0.399 122.294 122.820 -0.212 0.000 1.845 104 A HA -0.326 4.006 4.320 0.019 0.000 0.215 104 A C 2.258 179.720 177.584 -0.205 0.000 1.195 104 A CA 2.257 54.194 52.037 -0.167 0.000 0.616 104 A CB -0.698 18.233 19.000 -0.115 0.000 0.832 104 A HN 0.560 nan 8.150 nan 0.000 0.443 105 Q N -0.624 119.038 119.800 -0.230 0.000 2.061 105 Q HA -0.184 4.168 4.340 0.019 0.000 0.204 105 Q C 2.184 178.016 176.000 -0.280 0.000 0.984 105 Q CA 1.956 57.626 55.803 -0.222 0.000 0.846 105 Q CB -0.356 28.268 28.738 -0.189 0.000 0.902 105 Q HN 0.611 nan 8.270 nan 0.000 0.421 106 A N 0.258 122.814 122.820 -0.439 0.000 1.873 106 A HA -0.074 4.258 4.320 0.019 0.000 0.215 106 A C 2.296 179.714 177.584 -0.277 0.000 1.186 106 A CA 1.546 53.328 52.037 -0.425 0.000 0.616 106 A CB -1.306 17.253 19.000 -0.735 0.000 0.823 106 A HN 0.600 nan 8.150 nan 0.000 0.442 107 G N -0.659 107.982 108.800 -0.264 0.000 2.432 107 G HA2 -0.237 3.734 3.960 0.019 0.000 0.219 107 G HA3 -0.237 3.734 3.960 0.019 0.000 0.219 107 G C 1.640 176.453 174.900 -0.145 0.000 1.135 107 G CA 1.160 46.155 45.100 -0.174 0.000 0.767 107 G HN 0.541 nan 8.290 nan 0.000 0.550 108 K N -0.313 119.997 120.400 -0.151 0.000 2.155 108 K HA 0.060 4.392 4.320 0.019 0.000 0.203 108 K C 2.364 178.883 176.600 -0.134 0.000 1.052 108 K CA 0.486 56.697 56.287 -0.126 0.000 0.948 108 K CB -0.160 32.270 32.500 -0.116 0.000 0.728 108 K HN 0.253 nan 8.250 nan 0.000 0.448 109 L N 1.193 122.319 121.223 -0.162 0.000 2.042 109 L HA -0.128 4.223 4.340 0.019 0.000 0.210 109 L C 1.833 178.612 176.870 -0.152 0.000 1.076 109 L CA 1.823 56.557 54.840 -0.176 0.000 0.749 109 L CB -0.156 41.772 42.059 -0.220 0.000 0.893 109 L HN 0.203 nan 8.230 nan 0.000 0.432 110 M N -1.363 118.152 119.600 -0.141 0.000 2.428 110 M HA 0.295 4.786 4.480 0.019 0.000 0.239 110 M C 1.126 177.328 176.300 -0.163 0.000 1.121 110 M CA 0.571 55.778 55.300 -0.155 0.000 1.019 110 M CB 0.075 32.600 32.600 -0.126 0.000 1.485 110 M HN 0.356 nan 8.290 nan 0.000 0.484 111 G N 1.902 110.625 108.800 -0.128 0.000 2.323 111 G HA2 -0.032 3.939 3.960 0.019 0.000 0.292 111 G HA3 -0.032 3.939 3.960 0.019 0.000 0.292 111 G C 0.276 175.118 174.900 -0.096 0.000 1.040 111 G CA 0.198 45.234 45.100 -0.106 0.000 0.942 111 G HN 0.848 nan 8.290 nan 0.000 0.506 112 G N -1.941 106.803 108.800 -0.093 0.000 2.369 112 G HA2 0.549 4.520 3.960 0.019 0.000 0.295 112 G HA3 0.549 4.520 3.960 0.019 0.000 0.295 112 G C -1.476 173.385 174.900 -0.064 0.000 1.298 112 G CA -0.113 44.944 45.100 -0.072 0.000 0.940 112 G HN 1.706 nan 8.290 nan 0.000 0.536 113 L N -0.384 120.814 121.223 -0.042 0.000 2.611 113 L HA 0.679 5.030 4.340 0.019 0.000 0.260 113 L C -0.446 176.421 176.870 -0.005 0.000 0.924 113 L CA -0.450 54.375 54.840 -0.024 0.000 0.901 113 L CB 2.100 44.139 42.059 -0.034 0.000 1.369 113 L HN 0.684 nan 8.230 nan 0.000 0.415 114 D N 3.529 123.937 120.400 0.014 0.000 2.455 114 D HA 0.233 4.884 4.640 0.019 0.000 0.228 114 D C -0.215 176.102 176.300 0.030 0.000 1.070 114 D CA 0.490 54.504 54.000 0.023 0.000 0.881 114 D CB 1.111 41.932 40.800 0.036 0.000 1.087 114 D HN 0.469 nan 8.370 nan 0.000 0.498 115 M N 1.549 121.169 119.600 0.033 0.000 2.284 115 M HA 0.276 4.767 4.480 0.019 0.000 0.281 115 M C -2.330 173.989 176.300 0.031 0.000 1.083 115 M CA -0.707 54.613 55.300 0.033 0.000 0.965 115 M CB 2.595 35.217 32.600 0.037 0.000 1.717 115 M HN -0.185 nan 8.290 nan 0.000 0.479 116 L N 6.633 127.872 121.223 0.027 0.000 2.287 116 L HA 0.638 4.990 4.340 0.019 0.000 0.287 116 L C -1.591 175.274 176.870 -0.009 0.000 1.022 116 L CA -0.143 54.711 54.840 0.023 0.000 0.814 116 L CB 1.252 43.331 42.059 0.035 0.000 1.217 116 L HN 0.711 nan 8.230 nan 0.000 0.420 117 I N 6.893 127.455 120.570 -0.014 0.000 2.330 117 I HA 0.259 4.440 4.170 0.019 0.000 0.286 117 I C -0.687 175.370 176.117 -0.101 0.000 1.025 117 I CA -0.468 60.800 61.300 -0.052 0.000 1.197 117 I CB 0.969 38.950 38.000 -0.032 0.000 1.358 117 I HN 0.466 nan 8.210 nan 0.000 0.467 118 L N 6.738 127.838 121.223 -0.206 0.000 2.261 118 L HA 0.347 4.698 4.340 0.019 0.000 0.289 118 L C 0.965 177.654 176.870 -0.302 0.000 1.059 118 L CA 0.004 54.569 54.840 -0.459 0.000 0.816 118 L CB 0.498 42.027 42.059 -0.883 0.000 1.191 118 L HN 0.670 nan 8.230 nan 0.000 0.431 119 N N 1.334 119.948 118.700 -0.145 0.000 2.272 119 N HA -0.043 4.708 4.740 0.019 0.000 0.228 119 N C 0.430 176.001 175.510 0.101 0.000 1.206 119 N CA -0.241 52.821 53.050 0.019 0.000 0.855 119 N CB 0.569 39.062 38.487 0.011 0.000 1.248 119 N HN 0.804 nan 8.380 nan 0.000 0.476 120 H N 1.430 120.548 119.070 0.080 0.000 2.836 120 H HA 0.396 4.964 4.556 0.020 0.000 0.368 120 H C 0.702 176.162 175.328 0.220 0.000 1.164 120 H CA -0.021 56.101 56.048 0.122 0.000 1.425 120 H CB 0.569 30.372 29.762 0.068 0.000 1.414 120 H HN 0.159 nan 8.280 nan 0.000 0.614 121 I N -1.849 118.826 120.570 0.176 0.000 3.102 121 I HA 0.447 4.629 4.170 0.019 0.000 0.310 121 I C -0.377 175.847 176.117 0.178 0.000 1.246 121 I CA -1.239 60.141 61.300 0.132 0.000 0.979 121 I CB 2.361 40.446 38.000 0.141 0.000 1.267 121 I HN 0.688 nan 8.210 nan 0.000 0.451 122 T N 1.427 116.081 114.554 0.166 0.000 2.813 122 T HA 0.202 4.563 4.350 0.019 0.000 0.297 122 T C 0.177 174.983 174.700 0.177 0.000 1.036 122 T CA -0.269 61.933 62.100 0.171 0.000 1.044 122 T CB 0.103 69.076 68.868 0.175 0.000 0.993 122 T HN 0.629 nan 8.240 nan 0.000 0.535 123 N N 2.685 121.476 118.700 0.152 0.000 2.468 123 N HA 0.205 4.956 4.740 0.019 0.000 0.265 123 N C -0.592 175.011 175.510 0.155 0.000 1.199 123 N CA 0.248 53.369 53.050 0.119 0.000 0.928 123 N CB 0.669 39.198 38.487 0.071 0.000 1.059 123 N HN 0.551 nan 8.380 nan 0.000 0.467 124 T N -0.403 114.225 114.554 0.123 0.000 2.861 124 T HA 0.479 4.840 4.350 0.019 0.000 0.287 124 T C 0.384 175.092 174.700 0.013 0.000 1.003 124 T CA -0.937 61.234 62.100 0.117 0.000 0.977 124 T CB 1.373 70.353 68.868 0.188 0.000 0.996 124 T HN 0.437 nan 8.240 nan 0.000 0.448 125 S N 2.212 117.899 115.700 -0.022 0.000 2.758 125 S HA 0.764 5.246 4.470 0.019 0.000 0.292 125 S C -0.396 174.195 174.600 -0.014 0.000 1.131 125 S CA -1.089 57.094 58.200 -0.029 0.000 0.997 125 S CB 0.377 63.554 63.200 -0.038 0.000 1.111 125 S HN 0.595 nan 8.310 nan 0.000 0.552 126 L N 1.621 122.831 121.223 -0.022 0.000 2.272 126 L HA 0.576 4.928 4.340 0.019 0.000 0.289 126 L C -0.126 176.748 176.870 0.007 0.000 1.032 126 L CA -0.313 54.523 54.840 -0.007 0.000 0.810 126 L CB 0.338 42.383 42.059 -0.024 0.000 1.205 126 L HN 0.809 nan 8.230 nan 0.000 0.422 127 N N 1.885 120.609 118.700 0.041 0.000 3.046 127 N HA 0.442 5.194 4.740 0.019 0.000 0.243 127 N C -1.359 174.203 175.510 0.088 0.000 1.452 127 N CA -1.066 52.003 53.050 0.032 0.000 0.882 127 N CB 1.538 40.022 38.487 -0.005 0.000 1.425 127 N HN 0.312 nan 8.380 nan 0.000 0.517 128 L N 1.444 122.706 121.223 0.066 0.000 2.490 128 L HA 0.178 4.529 4.340 0.019 0.000 0.274 128 L C 0.059 177.075 176.870 0.242 0.000 1.201 128 L CA 0.142 55.058 54.840 0.127 0.000 0.869 128 L CB -0.123 41.978 42.059 0.069 0.000 1.123 128 L HN 0.500 nan 8.230 nan 0.000 0.484 129 F N 3.690 123.725 119.950 0.142 0.000 2.578 129 F HA 0.067 4.598 4.527 0.006 0.000 0.381 129 F C 0.754 176.657 175.800 0.172 0.000 1.069 129 F CA -0.188 57.899 58.000 0.144 0.000 1.231 129 F CB 0.027 39.062 39.000 0.058 0.000 1.086 129 F HN 0.525 nan 8.300 nan 0.000 0.564 130 H N 2.701 121.269 119.070 -0.838 0.000 2.616 130 H HA 0.336 4.900 4.556 0.013 0.000 0.229 130 H C -0.908 173.999 175.328 -0.701 0.000 1.418 130 H CA -0.882 54.830 56.048 -0.562 0.000 1.248 130 H CB -0.318 29.285 29.762 -0.266 0.000 1.822 130 H HN 0.604 nan 8.280 nan 0.000 0.522 131 D N -0.032 119.622 120.400 -1.244 0.000 2.981 131 D HA -0.184 4.467 4.640 0.019 0.000 0.223 131 D C -0.339 175.591 176.300 -0.616 0.000 1.151 131 D CA 1.137 54.752 54.000 -0.641 0.000 0.827 131 D CB -1.348 39.298 40.800 -0.256 0.000 1.101 131 D HN 0.729 nan 8.370 nan 0.000 0.426 132 D N 0.256 120.071 120.400 -0.975 0.000 3.110 132 D HA 0.223 4.874 4.640 0.019 0.000 0.254 132 D C 1.639 177.784 176.300 -0.257 0.000 1.283 132 D CA -0.378 53.243 54.000 -0.632 0.000 0.944 132 D CB -0.511 39.832 40.800 -0.762 0.000 1.066 132 D HN 0.306 nan 8.370 nan 0.000 0.496 133 I N 0.551 121.078 120.570 -0.072 0.000 2.264 133 I HA -0.328 3.853 4.170 0.019 0.000 0.248 133 I C 2.204 178.333 176.117 0.019 0.000 1.111 133 I CA 1.180 62.521 61.300 0.068 0.000 1.382 133 I CB -0.307 37.742 38.000 0.081 0.000 1.060 133 I HN 0.355 nan 8.210 nan 0.000 0.418 134 H N -0.313 118.800 119.070 0.072 0.000 2.352 134 H HA -0.260 4.310 4.556 0.023 0.000 0.299 134 H C 2.220 177.616 175.328 0.113 0.000 1.097 134 H CA 2.146 58.236 56.048 0.071 0.000 1.311 134 H CB -1.028 28.766 29.762 0.054 0.000 1.377 134 H HN 0.449 nan 8.280 nan 0.000 0.504 135 H N 0.491 119.213 119.070 -0.581 0.000 2.457 135 H HA -0.022 4.543 4.556 0.015 0.000 0.294 135 H C 1.761 177.088 175.328 -0.003 0.000 1.064 135 H CA 1.269 57.216 56.048 -0.169 0.000 1.330 135 H CB 0.408 30.005 29.762 -0.275 0.000 1.395 135 H HN 0.361 nan 8.280 nan 0.000 0.541 136 V N 1.031 120.876 119.914 -0.115 0.000 2.379 136 V HA -0.193 3.938 4.120 0.019 0.000 0.245 136 V C 2.733 178.777 176.094 -0.083 0.000 1.044 136 V CA 1.853 64.080 62.300 -0.123 0.000 1.036 136 V CB -0.618 31.178 31.823 -0.044 0.000 0.664 136 V HN 0.334 nan 8.190 nan 0.000 0.453 137 R N 0.560 121.053 120.500 -0.012 0.000 2.070 137 R HA -0.201 4.150 4.340 0.019 0.000 0.233 137 R C 2.472 178.788 176.300 0.025 0.000 1.137 137 R CA 2.044 58.156 56.100 0.019 0.000 0.945 137 R CB -0.284 30.050 30.300 0.057 0.000 0.845 137 R HN 0.430 nan 8.270 nan 0.000 0.430 138 K N -0.131 120.303 120.400 0.056 0.000 2.063 138 K HA -0.124 4.207 4.320 0.019 0.000 0.208 138 K C 2.103 178.715 176.600 0.019 0.000 1.048 138 K CA 1.910 58.241 56.287 0.074 0.000 0.928 138 K CB -0.071 32.528 32.500 0.166 0.000 0.713 138 K HN 0.109 nan 8.250 nan 0.000 0.442 139 S N 0.619 116.265 115.700 -0.091 0.000 2.359 139 S HA -0.192 4.290 4.470 0.019 0.000 0.224 139 S C 1.764 176.334 174.600 -0.052 0.000 1.035 139 S CA 1.628 59.762 58.200 -0.110 0.000 1.018 139 S CB -0.204 62.855 63.200 -0.236 0.000 0.876 139 S HN 0.260 nan 8.310 nan 0.000 0.448 140 M N 1.374 120.953 119.600 -0.035 0.000 2.175 140 M HA -0.012 4.479 4.480 0.019 0.000 0.264 140 M C 1.879 178.235 176.300 0.093 0.000 1.063 140 M CA 1.298 56.616 55.300 0.030 0.000 1.119 140 M CB -0.414 32.195 32.600 0.015 0.000 1.377 140 M HN 0.103 nan 8.290 nan 0.000 0.415 141 E N -0.705 119.529 120.200 0.057 0.000 2.007 141 E HA -0.152 4.210 4.350 0.019 0.000 0.194 141 E C 2.115 178.751 176.600 0.060 0.000 0.999 141 E CA 1.734 58.168 56.400 0.055 0.000 0.811 141 E CB -0.763 28.972 29.700 0.058 0.000 0.762 141 E HN 0.329 nan 8.360 nan 0.000 0.450 142 V N 2.401 122.363 119.914 0.079 0.000 2.270 142 V HA -0.230 3.901 4.120 0.019 0.000 0.245 142 V C 1.821 177.959 176.094 0.074 0.000 1.043 142 V CA 1.919 64.302 62.300 0.138 0.000 1.014 142 V CB -0.568 31.349 31.823 0.156 0.000 0.645 142 V HN 0.176 nan 8.190 nan 0.000 0.447 143 N N -0.941 117.720 118.700 -0.065 0.000 2.354 143 N HA -0.040 4.711 4.740 0.019 0.000 0.179 143 N C 1.328 176.483 175.510 -0.592 0.000 1.021 143 N CA 1.157 54.013 53.050 -0.324 0.000 0.887 143 N CB -0.088 38.245 38.487 -0.258 0.000 0.974 143 N HN 0.596 nan 8.380 nan 0.000 0.437 144 F N -0.265 119.451 119.950 -0.390 0.000 2.532 144 F HA 0.316 4.856 4.527 0.022 0.000 0.276 144 F C 1.731 177.432 175.800 -0.164 0.000 0.911 144 F CA -0.258 57.537 58.000 -0.342 0.000 1.196 144 F CB -0.636 38.222 39.000 -0.235 0.000 1.087 144 F HN -0.148 nan 8.300 nan 0.000 0.775 145 L N 0.981 121.905 121.223 -0.499 0.000 2.017 145 L HA -0.095 4.256 4.340 0.019 0.000 0.208 145 L C 2.722 179.419 176.870 -0.288 0.000 1.073 145 L CA 2.393 56.893 54.840 -0.567 0.000 0.745 145 L CB -0.952 40.995 42.059 -0.187 0.000 0.894 145 L HN 0.426 nan 8.230 nan 0.000 0.432 146 S N -1.673 114.010 115.700 -0.028 0.000 2.419 146 S HA -0.256 4.225 4.470 0.019 0.000 0.235 146 S C 2.026 176.762 174.600 0.226 0.000 1.019 146 S CA 1.185 59.471 58.200 0.143 0.000 0.982 146 S CB -0.882 62.511 63.200 0.320 0.000 0.789 146 S HN 0.498 nan 8.310 nan 0.000 0.490 147 Y N 1.951 122.209 120.300 -0.070 0.000 2.200 147 Y HA 0.018 4.581 4.550 0.022 0.000 0.290 147 Y C 2.815 178.746 175.900 0.052 0.000 1.137 147 Y CA 0.212 58.330 58.100 0.030 0.000 1.163 147 Y CB -1.125 37.367 38.460 0.052 0.000 0.988 147 Y HN 0.143 nan 8.280 nan 0.000 0.518 148 V N -1.042 118.838 119.914 -0.058 0.000 2.255 148 V HA -0.283 3.848 4.120 0.019 0.000 0.247 148 V C 2.385 178.456 176.094 -0.039 0.000 1.051 148 V CA 1.742 63.919 62.300 -0.206 0.000 1.018 148 V CB -1.216 30.221 31.823 -0.644 0.000 0.641 148 V HN 0.201 nan 8.190 nan 0.000 0.445 149 V N -0.176 119.706 119.914 -0.053 0.000 2.332 149 V HA -0.292 3.839 4.120 0.019 0.000 0.248 149 V C 2.353 178.473 176.094 0.042 0.000 1.055 149 V CA 2.163 64.462 62.300 -0.002 0.000 1.038 149 V CB -0.595 31.229 31.823 0.002 0.000 0.651 149 V HN 0.448 nan 8.190 nan 0.000 0.450 150 L N -0.442 120.822 121.223 0.068 0.000 2.083 150 L HA -0.183 4.168 4.340 0.019 0.000 0.209 150 L C 2.600 179.529 176.870 0.097 0.000 1.083 150 L CA 2.029 56.917 54.840 0.081 0.000 0.752 150 L CB -0.940 41.159 42.059 0.067 0.000 0.899 150 L HN 0.382 nan 8.230 nan 0.000 0.433 151 T N -0.865 113.775 114.554 0.143 0.000 2.737 151 T HA -0.146 4.216 4.350 0.019 0.000 0.265 151 T C 2.032 176.817 174.700 0.141 0.000 1.038 151 T CA 1.244 63.459 62.100 0.191 0.000 1.144 151 T CB -0.344 68.721 68.868 0.329 0.000 0.866 151 T HN 0.031 nan 8.240 nan 0.000 0.434 152 V N 2.072 122.055 119.914 0.114 0.000 2.250 152 V HA -0.276 3.856 4.120 0.019 0.000 0.250 152 V C 2.917 179.045 176.094 0.056 0.000 1.060 152 V CA 1.994 64.344 62.300 0.083 0.000 1.030 152 V CB -1.240 30.616 31.823 0.056 0.000 0.643 152 V HN 0.585 nan 8.190 nan 0.000 0.445 153 A N -0.887 121.959 122.820 0.044 0.000 2.067 153 A HA 0.077 4.408 4.320 0.019 0.000 0.219 153 A C 2.174 179.762 177.584 0.008 0.000 1.158 153 A CA 1.876 53.924 52.037 0.018 0.000 0.661 153 A CB -0.412 18.595 19.000 0.011 0.000 0.801 153 A HN 0.636 nan 8.150 nan 0.000 0.452 154 A N -1.523 121.315 122.820 0.029 0.000 2.197 154 A HA 0.380 4.711 4.320 0.019 0.000 0.210 154 A C 1.753 179.347 177.584 0.017 0.000 1.180 154 A CA 0.561 52.607 52.037 0.016 0.000 0.846 154 A CB -0.286 18.735 19.000 0.034 0.000 0.884 154 A HN 0.375 nan 8.150 nan 0.000 0.487 155 L N 1.039 122.283 121.223 0.034 0.000 1.990 155 L HA -0.090 4.261 4.340 0.019 0.000 0.213 155 L C -0.769 176.090 176.870 -0.018 0.000 1.072 155 L CA 2.631 57.481 54.840 0.017 0.000 0.755 155 L CB -1.366 40.715 42.059 0.037 0.000 0.889 155 L HN 0.153 nan 8.230 nan 0.000 0.432 156 P HA -0.224 nan 4.420 nan 0.000 0.216 156 P C 2.097 179.378 177.300 -0.032 0.000 1.157 156 P CA 1.857 64.941 63.100 -0.026 0.000 0.880 156 P CB -0.102 31.584 31.700 -0.022 0.000 0.791 157 M N -1.604 117.978 119.600 -0.030 0.000 2.086 157 M HA -0.135 4.357 4.480 0.019 0.000 0.261 157 M C 2.042 178.325 176.300 -0.029 0.000 1.067 157 M CA 1.717 56.996 55.300 -0.034 0.000 1.116 157 M CB -0.735 31.840 32.600 -0.041 0.000 1.348 157 M HN -0.135 nan 8.290 nan 0.000 0.407 158 L N -0.533 120.677 121.223 -0.023 0.000 2.131 158 L HA -0.243 4.109 4.340 0.019 0.000 0.210 158 L C 2.266 179.113 176.870 -0.039 0.000 1.092 158 L CA 1.249 56.077 54.840 -0.021 0.000 0.759 158 L CB -0.668 41.388 42.059 -0.006 0.000 0.903 158 L HN 0.287 nan 8.230 nan 0.000 0.435 159 K N -0.294 120.072 120.400 -0.055 0.000 2.097 159 K HA -0.248 4.084 4.320 0.019 0.000 0.206 159 K C 2.153 178.725 176.600 -0.046 0.000 1.049 159 K CA 1.285 57.532 56.287 -0.067 0.000 0.933 159 K CB -0.091 32.364 32.500 -0.074 0.000 0.717 159 K HN 0.099 nan 8.250 nan 0.000 0.442 160 Q N 0.813 120.591 119.800 -0.037 0.000 2.135 160 Q HA -0.120 4.232 4.340 0.019 0.000 0.204 160 Q C 1.378 177.363 176.000 -0.024 0.000 0.981 160 Q CA 1.960 57.745 55.803 -0.030 0.000 0.856 160 Q CB 0.082 28.801 28.738 -0.031 0.000 0.902 160 Q HN 0.288 nan 8.270 nan 0.000 0.425 161 S N -1.151 114.536 115.700 -0.021 0.000 2.601 161 S HA 0.201 4.682 4.470 0.019 0.000 0.244 161 S C -0.244 174.351 174.600 -0.008 0.000 1.001 161 S CA -0.362 57.831 58.200 -0.012 0.000 0.984 161 S CB -0.079 63.116 63.200 -0.008 0.000 0.842 161 S HN 0.364 nan 8.310 nan 0.000 0.474 162 N N 2.082 120.772 118.700 -0.016 0.000 2.700 162 N HA -0.129 4.623 4.740 0.019 0.000 0.265 162 N C 0.546 176.055 175.510 -0.001 0.000 0.975 162 N CA 1.080 54.121 53.050 -0.014 0.000 0.800 162 N CB -1.344 37.138 38.487 -0.008 0.000 0.908 162 N HN 0.762 nan 8.380 nan 0.000 0.551 163 G N -1.021 107.778 108.800 -0.001 0.000 2.582 163 G HA2 0.601 4.573 3.960 0.019 0.000 0.232 163 G HA3 0.601 4.573 3.960 0.019 0.000 0.232 163 G C -0.317 174.600 174.900 0.028 0.000 1.458 163 G CA -0.110 44.999 45.100 0.015 0.000 1.062 163 G HN 0.263 nan 8.290 nan 0.000 0.566 164 S N -1.415 114.307 115.700 0.037 0.000 2.541 164 S HA 0.548 5.029 4.470 0.019 0.000 0.271 164 S C -0.994 173.637 174.600 0.051 0.000 1.133 164 S CA -0.359 57.870 58.200 0.048 0.000 0.876 164 S CB 1.621 64.845 63.200 0.040 0.000 1.105 164 S HN 0.437 nan 8.310 nan 0.000 0.470 165 I N 2.039 122.648 120.570 0.066 0.000 2.433 165 I HA 0.588 4.769 4.170 0.019 0.000 0.292 165 I C -1.027 175.086 176.117 -0.007 0.000 1.001 165 I CA -0.842 60.487 61.300 0.049 0.000 1.119 165 I CB 1.873 39.947 38.000 0.123 0.000 1.289 165 I HN 0.222 nan 8.210 nan 0.000 0.438 166 V N 6.856 126.737 119.914 -0.055 0.000 2.531 166 V HA 0.431 4.563 4.120 0.019 0.000 0.301 166 V C -0.475 175.535 176.094 -0.141 0.000 1.034 166 V CA -0.614 61.633 62.300 -0.087 0.000 0.865 166 V CB 2.449 34.229 31.823 -0.071 0.000 0.995 166 V HN 0.390 nan 8.190 nan 0.000 0.424 167 V N 5.633 125.445 119.914 -0.168 0.000 2.407 167 V HA 0.401 4.532 4.120 0.019 0.000 0.291 167 V C -0.233 175.804 176.094 -0.096 0.000 1.018 167 V CA -0.687 61.504 62.300 -0.183 0.000 0.842 167 V CB 2.037 33.623 31.823 -0.394 0.000 0.996 167 V HN 0.599 nan 8.190 nan 0.000 0.426 168 V N 4.363 124.264 119.914 -0.022 0.000 2.389 168 V HA 0.416 4.548 4.120 0.019 0.000 0.264 168 V C 0.558 176.641 176.094 -0.019 0.000 1.049 168 V CA 0.434 62.723 62.300 -0.019 0.000 0.932 168 V CB 0.923 32.748 31.823 0.004 0.000 1.011 168 V HN 0.918 nan 8.190 nan 0.000 0.475 169 S N 3.677 119.346 115.700 -0.051 0.000 2.694 169 S HA 0.823 5.304 4.470 0.019 0.000 0.286 169 S C 0.109 174.692 174.600 -0.027 0.000 1.080 169 S CA -0.314 57.840 58.200 -0.076 0.000 0.953 169 S CB 1.880 65.015 63.200 -0.109 0.000 1.313 169 S HN 0.733 nan 8.310 nan 0.000 0.555 170 S N -0.375 115.305 115.700 -0.033 0.000 2.794 170 S HA 0.498 4.979 4.470 0.019 0.000 0.299 170 S C 0.816 175.436 174.600 0.034 0.000 1.179 170 S CA -0.785 57.435 58.200 0.034 0.000 0.838 170 S CB 0.527 63.797 63.200 0.116 0.000 1.206 170 S HN 0.579 nan 8.310 nan 0.000 0.523 171 L N 0.841 122.110 121.223 0.075 0.000 2.109 171 L HA 0.016 4.367 4.340 0.019 0.000 0.207 171 L C 2.348 179.357 176.870 0.231 0.000 1.086 171 L CA 1.363 56.305 54.840 0.170 0.000 0.760 171 L CB -0.667 41.549 42.059 0.261 0.000 0.910 171 L HN 0.875 nan 8.230 nan 0.000 0.437 172 A N -0.193 122.682 122.820 0.091 0.000 2.264 172 A HA 0.021 4.352 4.320 0.019 0.000 0.207 172 A C 1.669 179.368 177.584 0.192 0.000 1.196 172 A CA 1.197 53.342 52.037 0.180 0.000 0.778 172 A CB -0.740 18.274 19.000 0.024 0.000 0.779 172 A HN 0.457 nan 8.150 nan 0.000 0.483 173 G N -1.938 106.835 108.800 -0.046 0.000 3.735 173 G HA2 0.322 4.294 3.960 0.019 0.000 0.283 173 G HA3 0.322 4.294 3.960 0.019 0.000 0.283 173 G C 0.892 175.252 174.900 -0.900 0.000 1.007 173 G CA -0.078 44.761 45.100 -0.435 0.000 0.821 173 G HN 0.209 nan 8.290 nan 0.000 0.505 174 K N -0.266 119.846 120.400 -0.479 0.000 2.544 174 K HA 0.261 4.592 4.320 0.019 0.000 0.213 174 K C 0.246 176.868 176.600 0.036 0.000 1.392 174 K CA 0.452 56.545 56.287 -0.324 0.000 0.980 174 K CB 1.592 34.054 32.500 -0.063 0.000 1.177 174 K HN 0.409 nan 8.250 nan 0.000 0.570 175 V N -2.477 117.574 119.914 0.229 0.000 3.232 175 V HA 0.851 4.983 4.120 0.019 0.000 0.303 175 V C -1.423 174.893 176.094 0.369 0.000 1.311 175 V CA -1.183 61.290 62.300 0.288 0.000 1.061 175 V CB 1.753 33.645 31.823 0.114 0.000 1.085 175 V HN 0.004 nan 8.190 nan 0.000 0.447 176 A N 1.368 124.297 122.820 0.183 0.000 2.304 176 A HA 0.937 5.268 4.320 0.019 0.000 0.301 176 A C -1.258 176.352 177.584 0.042 0.000 1.132 176 A CA -0.380 51.767 52.037 0.184 0.000 0.819 176 A CB 0.573 19.616 19.000 0.071 0.000 1.094 176 A HN 1.144 nan 8.150 nan 0.000 0.492 177 Y N 0.692 121.047 120.300 0.091 0.000 2.562 177 Y HA 0.555 5.112 4.550 0.013 0.000 0.345 177 Y C -1.990 173.945 175.900 0.059 0.000 1.045 177 Y CA -1.865 56.275 58.100 0.067 0.000 1.028 177 Y CB 1.511 40.017 38.460 0.075 0.000 1.297 177 Y HN 0.597 nan 8.280 nan 0.000 0.463 178 P HA 0.232 nan 4.420 nan 0.000 0.276 178 P C -0.088 177.297 177.300 0.141 0.000 1.261 178 P CA -0.261 62.922 63.100 0.138 0.000 0.800 178 P CB 0.875 32.631 31.700 0.094 0.000 1.066 179 M N -2.825 116.847 119.600 0.119 0.000 2.961 179 M HA -0.147 4.344 4.480 0.019 0.000 0.198 179 M C 0.291 176.653 176.300 0.104 0.000 0.610 179 M CA 1.112 56.473 55.300 0.102 0.000 0.755 179 M CB -3.156 29.483 32.600 0.065 0.000 2.707 179 M HN 0.387 nan 8.290 nan 0.000 0.299 180 V N -3.070 116.923 119.914 0.132 0.000 2.793 180 V HA 0.820 4.951 4.120 0.019 0.000 0.361 180 V C 1.346 177.561 176.094 0.200 0.000 1.298 180 V CA 0.191 62.587 62.300 0.161 0.000 1.343 180 V CB -0.055 31.839 31.823 0.118 0.000 1.410 180 V HN 0.324 nan 8.190 nan 0.000 0.656 181 A N 1.855 124.766 122.820 0.152 0.000 1.835 181 A HA 0.139 4.470 4.320 0.019 0.000 0.215 181 A C 2.445 180.041 177.584 0.021 0.000 1.199 181 A CA 2.472 54.543 52.037 0.057 0.000 0.615 181 A CB -0.870 18.114 19.000 -0.027 0.000 0.838 181 A HN 1.354 nan 8.150 nan 0.000 0.444 182 A N -1.346 121.497 122.820 0.038 0.000 1.873 182 A HA -0.221 4.110 4.320 0.019 0.000 0.218 182 A C 2.192 179.776 177.584 -0.001 0.000 1.193 182 A CA 2.027 54.040 52.037 -0.039 0.000 0.629 182 A CB -1.136 17.795 19.000 -0.115 0.000 0.826 182 A HN 0.862 nan 8.150 nan 0.000 0.447 183 Y N 1.279 121.564 120.300 -0.025 0.000 2.114 183 Y HA -0.252 4.306 4.550 0.013 0.000 0.282 183 Y C 2.748 178.648 175.900 0.000 0.000 1.165 183 Y CA 2.117 60.209 58.100 -0.013 0.000 1.148 183 Y CB -0.419 38.055 38.460 0.022 0.000 0.972 183 Y HN 0.301 nan 8.280 nan 0.000 0.504 184 S N 0.398 116.179 115.700 0.134 0.000 2.355 184 S HA -0.173 4.308 4.470 0.019 0.000 0.222 184 S C 2.296 176.946 174.600 0.083 0.000 1.031 184 S CA 0.949 59.227 58.200 0.130 0.000 0.993 184 S CB -0.916 62.434 63.200 0.251 0.000 0.859 184 S HN 0.669 nan 8.310 nan 0.000 0.453 185 A N 1.958 124.765 122.820 -0.022 0.000 1.927 185 A HA -0.213 4.118 4.320 0.019 0.000 0.220 185 A C 2.396 179.914 177.584 -0.110 0.000 1.185 185 A CA 2.450 54.432 52.037 -0.092 0.000 0.639 185 A CB -1.106 17.806 19.000 -0.147 0.000 0.820 185 A HN 0.657 nan 8.150 nan 0.000 0.451 186 S N -1.030 114.573 115.700 -0.162 0.000 2.395 186 S HA -0.083 4.399 4.470 0.019 0.000 0.225 186 S C 1.893 176.355 174.600 -0.230 0.000 1.027 186 S CA 1.139 59.210 58.200 -0.214 0.000 0.965 186 S CB -0.184 62.895 63.200 -0.202 0.000 0.812 186 S HN 0.445 nan 8.310 nan 0.000 0.482 187 K N 0.901 121.135 120.400 -0.277 0.000 2.057 187 K HA 0.103 4.435 4.320 0.019 0.000 0.206 187 K C 1.714 178.228 176.600 -0.144 0.000 1.050 187 K CA 0.974 57.099 56.287 -0.270 0.000 0.935 187 K CB -0.916 31.348 32.500 -0.394 0.000 0.715 187 K HN 0.463 nan 8.250 nan 0.000 0.439 188 F N 1.663 121.520 119.950 -0.155 0.000 2.120 188 F HA -0.279 4.260 4.527 0.021 0.000 0.300 188 F C 2.480 178.203 175.800 -0.128 0.000 1.095 188 F CA 1.578 59.515 58.000 -0.105 0.000 1.249 188 F CB -0.541 38.400 39.000 -0.098 0.000 0.995 188 F HN 0.061 nan 8.300 nan 0.000 0.480 189 A N 0.115 122.894 122.820 -0.069 0.000 1.917 189 A HA -0.209 4.122 4.320 0.019 0.000 0.219 189 A C 2.208 179.744 177.584 -0.080 0.000 1.182 189 A CA 1.805 53.645 52.037 -0.328 0.000 0.633 189 A CB -1.178 17.238 19.000 -0.973 0.000 0.819 189 A HN 0.419 nan 8.150 nan 0.000 0.448 190 L N -0.576 120.697 121.223 0.083 0.000 2.042 190 L HA -0.219 4.132 4.340 0.019 0.000 0.210 190 L C 2.478 179.591 176.870 0.406 0.000 1.076 190 L CA 1.682 56.765 54.840 0.404 0.000 0.749 190 L CB -0.557 41.603 42.059 0.169 0.000 0.893 190 L HN 0.439 nan 8.230 nan 0.000 0.432 191 D N 0.084 120.576 120.400 0.153 0.000 2.077 191 D HA -0.145 4.507 4.640 0.019 0.000 0.193 191 D C 2.130 178.516 176.300 0.142 0.000 0.989 191 D CA 1.634 55.697 54.000 0.105 0.000 0.831 191 D CB -0.406 40.374 40.800 -0.033 0.000 0.979 191 D HN 0.172 nan 8.370 nan 0.000 0.449 192 G N -0.248 108.621 108.800 0.115 0.000 2.574 192 G HA2 -0.333 3.638 3.960 0.019 0.000 0.220 192 G HA3 -0.333 3.638 3.960 0.019 0.000 0.220 192 G C 1.728 176.693 174.900 0.108 0.000 1.173 192 G CA 1.106 46.262 45.100 0.094 0.000 0.772 192 G HN 0.397 nan 8.290 nan 0.000 0.585 193 F N 0.369 120.351 119.950 0.052 0.000 2.098 193 F HA 0.149 4.686 4.527 0.018 0.000 0.294 193 F C 2.403 178.126 175.800 -0.128 0.000 1.107 193 F CA 1.327 59.322 58.000 -0.009 0.000 1.234 193 F CB -0.167 38.904 39.000 0.118 0.000 1.002 193 F HN 0.106 nan 8.300 nan 0.000 0.472 194 F N 0.211 120.298 119.950 0.227 0.000 2.186 194 F HA -0.133 4.405 4.527 0.017 0.000 0.299 194 F C 2.639 178.392 175.800 -0.077 0.000 1.090 194 F CA 1.421 59.456 58.000 0.058 0.000 1.307 194 F CB -1.091 38.015 39.000 0.176 0.000 1.019 194 F HN -0.122 nan 8.300 nan 0.000 0.489 195 S N -0.751 115.020 115.700 0.118 0.000 2.382 195 S HA -0.220 4.261 4.470 0.019 0.000 0.228 195 S C 2.274 176.833 174.600 -0.069 0.000 1.027 195 S CA 1.349 59.566 58.200 0.029 0.000 0.991 195 S CB -0.581 62.645 63.200 0.044 0.000 0.823 195 S HN 0.406 nan 8.310 nan 0.000 0.469 196 S N 1.401 117.019 115.700 -0.136 0.000 2.355 196 S HA -0.045 4.437 4.470 0.019 0.000 0.222 196 S C 1.826 176.237 174.600 -0.316 0.000 1.031 196 S CA 0.771 58.847 58.200 -0.207 0.000 0.993 196 S CB -0.376 62.680 63.200 -0.240 0.000 0.859 196 S HN 0.350 nan 8.310 nan 0.000 0.453 197 I N 1.791 122.067 120.570 -0.491 0.000 2.335 197 I HA -0.115 4.066 4.170 0.019 0.000 0.251 197 I C 2.659 178.386 176.117 -0.650 0.000 1.129 197 I CA 1.206 62.108 61.300 -0.664 0.000 1.402 197 I CB -1.206 36.295 38.000 -0.831 0.000 1.069 197 I HN 0.425 nan 8.210 nan 0.000 0.424 198 R N 1.317 121.608 120.500 -0.348 0.000 2.070 198 R HA -0.176 4.175 4.340 0.019 0.000 0.232 198 R C 2.278 178.517 176.300 -0.103 0.000 1.138 198 R CA 1.393 57.389 56.100 -0.174 0.000 0.936 198 R CB 0.023 30.305 30.300 -0.030 0.000 0.839 198 R HN 0.177 nan 8.270 nan 0.000 0.429 199 K N 0.798 121.143 120.400 -0.092 0.000 2.173 199 K HA -0.203 4.129 4.320 0.019 0.000 0.207 199 K C 1.831 178.405 176.600 -0.043 0.000 1.046 199 K CA 1.627 57.885 56.287 -0.049 0.000 0.929 199 K CB -0.252 32.218 32.500 -0.050 0.000 0.720 199 K HN 0.498 nan 8.250 nan 0.000 0.453 200 E N -0.419 119.715 120.200 -0.110 0.000 2.107 200 E HA -0.110 4.251 4.350 0.019 0.000 0.191 200 E C 1.908 178.579 176.600 0.119 0.000 0.982 200 E CA 0.605 56.976 56.400 -0.049 0.000 0.809 200 E CB -0.096 29.524 29.700 -0.134 0.000 0.756 200 E HN 0.268 nan 8.360 nan 0.000 0.459 201 Y N 0.824 121.113 120.300 -0.019 0.000 2.200 201 Y HA -0.147 4.415 4.550 0.020 0.000 0.290 201 Y C 2.745 178.644 175.900 -0.001 0.000 1.137 201 Y CA 0.668 58.766 58.100 -0.004 0.000 1.163 201 Y CB -1.077 37.389 38.460 0.009 0.000 0.988 201 Y HN -0.005 nan 8.280 nan 0.000 0.518 202 S N 0.249 116.049 115.700 0.168 0.000 2.378 202 S HA -0.183 4.298 4.470 0.019 0.000 0.221 202 S C 2.270 176.905 174.600 0.059 0.000 1.037 202 S CA 2.439 60.691 58.200 0.087 0.000 1.069 202 S CB -1.009 62.220 63.200 0.049 0.000 1.006 202 S HN 0.309 nan 8.310 nan 0.000 0.423 203 V N 0.319 120.261 119.914 0.047 0.000 3.078 203 V HA 0.126 4.257 4.120 0.019 0.000 0.265 203 V C 1.401 177.517 176.094 0.037 0.000 1.122 203 V CA 1.973 64.292 62.300 0.030 0.000 1.141 203 V CB -0.565 31.275 31.823 0.029 0.000 0.735 203 V HN 0.491 nan 8.190 nan 0.000 0.498 204 S N 2.017 117.752 115.700 0.059 0.000 2.582 204 S HA 0.250 4.731 4.470 0.019 0.000 0.234 204 S C 0.842 175.459 174.600 0.028 0.000 0.961 204 S CA 0.042 58.270 58.200 0.048 0.000 0.953 204 S CB -0.231 63.011 63.200 0.070 0.000 0.800 204 S HN 0.883 nan 8.310 nan 0.000 0.471 205 R N 0.439 120.955 120.500 0.027 0.000 3.211 205 R HA -0.181 4.171 4.340 0.019 0.000 0.240 205 R C -1.115 175.181 176.300 -0.006 0.000 0.915 205 R CA 0.257 56.366 56.100 0.014 0.000 0.621 205 R CB -2.988 27.314 30.300 0.003 0.000 1.008 205 R HN 0.267 nan 8.270 nan 0.000 0.471 206 V N 2.215 122.123 119.914 -0.011 0.000 2.432 206 V HA 0.074 4.205 4.120 0.019 0.000 0.271 206 V C 0.894 176.932 176.094 -0.094 0.000 1.046 206 V CA -0.296 61.936 62.300 -0.112 0.000 0.945 206 V CB 1.346 32.995 31.823 -0.290 0.000 0.992 206 V HN 0.404 nan 8.190 nan 0.000 0.471 207 N N 5.198 123.843 118.700 -0.091 0.000 3.301 207 N HA 0.240 4.991 4.740 0.019 0.000 0.289 207 N C -1.014 174.464 175.510 -0.053 0.000 1.343 207 N CA -0.006 53.019 53.050 -0.042 0.000 1.136 207 N CB 0.525 39.001 38.487 -0.019 0.000 1.402 207 N HN 0.392 nan 8.380 nan 0.000 0.516 208 V N 1.506 121.378 119.914 -0.069 0.000 2.407 208 V HA 0.395 4.526 4.120 0.019 0.000 0.291 208 V C 0.270 176.436 176.094 0.120 0.000 1.018 208 V CA -0.974 61.318 62.300 -0.014 0.000 0.842 208 V CB 1.282 33.041 31.823 -0.107 0.000 0.996 208 V HN 0.531 nan 8.190 nan 0.000 0.426 209 S N 5.828 121.588 115.700 0.101 0.000 2.603 209 S HA 0.780 5.261 4.470 0.019 0.000 0.268 209 S C -0.519 174.165 174.600 0.141 0.000 1.317 209 S CA -0.512 57.757 58.200 0.116 0.000 1.012 209 S CB 1.152 64.397 63.200 0.074 0.000 0.926 209 S HN 0.524 nan 8.310 nan 0.000 0.539 210 I N 1.083 121.731 120.570 0.130 0.000 2.534 210 I HA 0.314 4.496 4.170 0.019 0.000 0.288 210 I C -0.828 175.322 176.117 0.054 0.000 1.077 210 I CA -0.466 60.907 61.300 0.120 0.000 1.051 210 I CB 2.583 40.695 38.000 0.187 0.000 1.234 210 I HN 0.614 nan 8.210 nan 0.000 0.425 211 T N 6.516 121.072 114.554 0.004 0.000 2.809 211 T HA 0.492 4.853 4.350 0.019 0.000 0.284 211 T C -0.674 173.979 174.700 -0.079 0.000 0.992 211 T CA -0.388 61.690 62.100 -0.037 0.000 0.957 211 T CB 1.577 70.417 68.868 -0.047 0.000 0.942 211 T HN 0.248 nan 8.240 nan 0.000 0.439 212 L N 3.598 124.767 121.223 -0.089 0.000 2.289 212 L HA 0.583 4.934 4.340 0.019 0.000 0.285 212 L C -0.840 175.933 176.870 -0.162 0.000 1.049 212 L CA -0.345 54.425 54.840 -0.115 0.000 0.804 212 L CB 0.510 42.519 42.059 -0.083 0.000 1.195 212 L HN 0.759 nan 8.230 nan 0.000 0.428 213 C N 5.306 124.521 119.300 -0.141 0.000 2.258 213 C HA 0.444 4.915 4.460 0.019 0.000 0.321 213 C C -0.025 174.902 174.990 -0.106 0.000 1.168 213 C CA -1.171 57.762 59.018 -0.142 0.000 1.531 213 C CB 0.150 27.829 27.740 -0.102 0.000 2.095 213 C HN 0.531 nan 8.230 nan 0.000 0.449 214 V N 5.821 125.649 119.914 -0.143 0.000 2.387 214 V HA 0.252 4.383 4.120 0.019 0.000 0.260 214 V C 0.147 176.283 176.094 0.070 0.000 1.054 214 V CA 0.268 62.554 62.300 -0.025 0.000 0.967 214 V CB 0.003 31.852 31.823 0.043 0.000 1.036 214 V HN 0.671 nan 8.190 nan 0.000 0.481 215 L N 4.683 125.953 121.223 0.078 0.000 2.322 215 L HA 0.674 5.025 4.340 0.019 0.000 0.281 215 L C 1.089 178.023 176.870 0.106 0.000 1.014 215 L CA -0.352 54.563 54.840 0.125 0.000 0.815 215 L CB 1.642 43.767 42.059 0.111 0.000 1.247 215 L HN 0.703 nan 8.230 nan 0.000 0.421 216 G N 2.004 110.867 108.800 0.106 0.000 2.486 216 G HA2 0.263 4.235 3.960 0.019 0.000 0.272 216 G HA3 0.263 4.235 3.960 0.019 0.000 0.272 216 G C -0.463 174.466 174.900 0.048 0.000 1.426 216 G CA -0.612 44.529 45.100 0.067 0.000 1.058 216 G HN 0.416 nan 8.290 nan 0.000 0.531 217 L N 0.193 121.430 121.223 0.023 0.000 2.455 217 L HA 0.355 4.707 4.340 0.019 0.000 0.272 217 L C -0.165 176.729 176.870 0.039 0.000 1.174 217 L CA -0.025 54.822 54.840 0.011 0.000 0.869 217 L CB 0.166 42.224 42.059 -0.002 0.000 1.130 217 L HN 0.203 nan 8.230 nan 0.000 0.474 218 I N 3.573 124.170 120.570 0.045 0.000 2.646 218 I HA 0.246 4.427 4.170 0.019 0.000 0.299 218 I C -0.196 175.948 176.117 0.046 0.000 1.036 218 I CA -0.649 60.696 61.300 0.075 0.000 1.074 218 I CB 1.720 39.775 38.000 0.092 0.000 1.258 218 I HN 0.612 nan 8.210 nan 0.000 0.430 219 D N 1.399 121.832 120.400 0.056 0.000 2.841 219 D HA 0.000 4.651 4.640 0.019 0.000 0.244 219 D C 0.662 176.979 176.300 0.029 0.000 1.228 219 D CA -0.292 53.731 54.000 0.039 0.000 0.872 219 D CB -0.605 40.223 40.800 0.046 0.000 1.082 219 D HN 0.571 nan 8.370 nan 0.000 0.457 220 T N -3.707 110.861 114.554 0.022 0.000 2.904 220 T HA 0.112 4.473 4.350 0.019 0.000 0.290 220 T C 1.159 175.863 174.700 0.007 0.000 1.018 220 T CA -0.762 61.347 62.100 0.015 0.000 1.075 220 T CB 1.959 70.833 68.868 0.011 0.000 0.986 220 T HN -0.071 nan 8.240 nan 0.000 0.523 221 E N 1.690 121.893 120.200 0.005 0.000 2.055 221 E HA -0.199 4.162 4.350 0.019 0.000 0.209 221 E C 2.209 178.807 176.600 -0.003 0.000 1.036 221 E CA 2.328 58.729 56.400 0.001 0.000 0.849 221 E CB -0.904 28.796 29.700 0.000 0.000 0.767 221 E HN 0.884 nan 8.360 nan 0.000 0.461 222 T N 1.202 115.754 114.554 -0.004 0.000 2.635 222 T HA -0.203 4.158 4.350 0.019 0.000 0.267 222 T C 1.928 176.615 174.700 -0.020 0.000 1.040 222 T CA 2.026 64.120 62.100 -0.010 0.000 1.156 222 T CB -0.423 68.442 68.868 -0.005 0.000 0.863 222 T HN 0.347 nan 8.240 nan 0.000 0.430 223 A N 1.886 124.693 122.820 -0.022 0.000 1.877 223 A HA -0.088 4.244 4.320 0.019 0.000 0.216 223 A C 2.364 179.932 177.584 -0.028 0.000 1.186 223 A CA 1.612 53.628 52.037 -0.036 0.000 0.620 223 A CB -0.620 18.362 19.000 -0.030 0.000 0.822 223 A HN 0.336 nan 8.150 nan 0.000 0.443 224 M N -0.459 119.133 119.600 -0.014 0.000 2.159 224 M HA -0.105 4.387 4.480 0.019 0.000 0.263 224 M C 1.978 178.270 176.300 -0.013 0.000 1.063 224 M CA 1.393 56.687 55.300 -0.010 0.000 1.110 224 M CB -1.099 31.500 32.600 -0.001 0.000 1.374 224 M HN 0.403 nan 8.290 nan 0.000 0.411 225 K N 0.042 120.434 120.400 -0.014 0.000 2.103 225 K HA -0.114 4.217 4.320 0.019 0.000 0.207 225 K C 2.006 178.595 176.600 -0.019 0.000 1.048 225 K CA 1.605 57.883 56.287 -0.014 0.000 0.930 225 K CB -0.025 32.467 32.500 -0.013 0.000 0.716 225 K HN 0.309 nan 8.250 nan 0.000 0.444 226 A N 0.794 123.599 122.820 -0.026 0.000 1.903 226 A HA -0.027 4.304 4.320 0.019 0.000 0.213 226 A C 1.737 179.304 177.584 -0.029 0.000 1.185 226 A CA 1.038 53.056 52.037 -0.032 0.000 0.628 226 A CB -0.413 18.559 19.000 -0.047 0.000 0.830 226 A HN 0.162 nan 8.150 nan 0.000 0.446 227 V N -2.340 117.557 119.914 -0.029 0.000 5.049 227 V HA 0.494 4.625 4.120 0.019 0.000 0.272 227 V C 0.885 176.970 176.094 -0.014 0.000 1.299 227 V CA 0.144 62.431 62.300 -0.021 0.000 0.684 227 V CB -0.910 30.900 31.823 -0.023 0.000 1.251 227 V HN 1.762 nan 8.190 nan 0.000 0.380 228 S N -0.669 115.025 115.700 -0.010 0.000 3.367 228 S HA 0.180 4.661 4.470 0.019 0.000 0.479 228 S C 0.767 175.363 174.600 -0.007 0.000 0.735 228 S CA 0.463 58.659 58.200 -0.007 0.000 1.365 228 S CB -1.921 61.276 63.200 -0.005 0.000 1.037 228 S HN 3.160 nan 8.310 nan 0.000 0.752 229 G N 2.228 111.024 108.800 -0.006 0.000 2.183 229 G HA2 -0.082 3.889 3.960 0.019 0.000 0.168 229 G HA3 -0.082 3.889 3.960 0.019 0.000 0.168 229 G C 0.361 175.256 174.900 -0.007 0.000 1.008 229 G CA 0.064 45.160 45.100 -0.007 0.000 0.677 229 G HN 1.942 nan 8.290 nan 0.000 0.498 230 I N -1.985 118.581 120.570 -0.006 0.000 4.670 230 I HA 0.420 4.601 4.170 0.019 0.000 0.339 230 I C 1.388 177.502 176.117 -0.004 0.000 1.310 230 I CA -0.583 60.714 61.300 -0.005 0.000 1.288 230 I CB -0.009 37.989 38.000 -0.003 0.000 1.427 230 I HN 0.010 nan 8.210 nan 0.000 0.494 235 A N 1.356 124.182 122.820 0.009 0.000 2.316 235 A HA 0.840 5.171 4.320 0.019 0.000 0.284 235 A C -0.189 177.410 177.584 0.024 0.000 1.115 235 A CA 0.350 52.397 52.037 0.017 0.000 0.812 235 A CB 0.889 19.904 19.000 0.024 0.000 1.064 235 A HN 0.695 nan 8.150 nan 0.000 0.489 236 A N 2.903 125.740 122.820 0.029 0.000 2.322 236 A HA 0.663 4.994 4.320 0.019 0.000 0.269 236 A C -2.379 175.299 177.584 0.157 0.000 1.094 236 A CA -1.617 50.449 52.037 0.049 0.000 0.807 236 A CB -0.264 18.676 19.000 -0.101 0.000 1.047 236 A HN 0.640 nan 8.150 nan 0.000 0.487 237 P HA 0.061 nan 4.420 nan 0.000 0.267 237 P C 0.191 177.590 177.300 0.166 0.000 1.209 237 P CA -0.081 63.114 63.100 0.157 0.000 0.763 237 P CB 0.736 32.524 31.700 0.146 0.000 0.816 238 K N 4.240 124.703 120.400 0.106 0.000 2.113 238 K HA -0.217 4.114 4.320 0.019 0.000 0.208 238 K C 1.305 177.926 176.600 0.035 0.000 1.047 238 K CA 1.494 57.820 56.287 0.065 0.000 0.928 238 K CB -0.443 32.087 32.500 0.051 0.000 0.716 238 K HN 0.311 nan 8.250 nan 0.000 0.446 239 E N 1.514 121.767 120.200 0.088 0.000 2.077 239 E HA -0.249 4.112 4.350 0.019 0.000 0.193 239 E C 1.990 178.617 176.600 0.045 0.000 0.989 239 E CA 1.599 58.099 56.400 0.166 0.000 0.800 239 E CB -0.279 29.538 29.700 0.195 0.000 0.746 239 E HN 0.707 nan 8.360 nan 0.000 0.452 240 E N 0.531 120.724 120.200 -0.011 0.000 2.076 240 E HA -0.108 4.253 4.350 0.019 0.000 0.190 240 E C 2.209 178.493 176.600 -0.526 0.000 0.979 240 E CA 0.812 57.130 56.400 -0.136 0.000 0.807 240 E CB -0.062 29.680 29.700 0.070 0.000 0.761 240 E HN 0.254 nan 8.360 nan 0.000 0.454 241 C N 0.685 119.579 119.300 -0.678 0.000 2.367 241 C HA -0.244 4.227 4.460 0.019 0.000 0.276 241 C C 2.914 177.570 174.990 -0.557 0.000 1.195 241 C CA 1.789 60.241 59.018 -0.944 0.000 1.756 241 C CB -1.241 26.295 27.740 -0.341 0.000 2.046 241 C HN 0.632 nan 8.230 nan 0.000 0.453 242 A N -0.329 122.266 122.820 -0.374 0.000 1.927 242 A HA -0.226 4.105 4.320 0.019 0.000 0.220 242 A C 2.084 179.371 177.584 -0.496 0.000 1.185 242 A CA 2.300 54.124 52.037 -0.355 0.000 0.639 242 A CB -0.897 17.935 19.000 -0.280 0.000 0.820 242 A HN 0.703 nan 8.150 nan 0.000 0.451 243 L N -0.393 120.437 121.223 -0.656 0.000 2.005 243 L HA -0.118 4.233 4.340 0.019 0.000 0.207 243 L C 2.320 178.919 176.870 -0.452 0.000 1.072 243 L CA 2.360 56.836 54.840 -0.606 0.000 0.744 243 L CB -0.652 41.122 42.059 -0.474 0.000 0.895 243 L HN 0.374 nan 8.230 nan 0.000 0.433 244 E N 0.007 119.949 120.200 -0.429 0.000 2.085 244 E HA -0.238 4.124 4.350 0.019 0.000 0.194 244 E C 2.365 178.797 176.600 -0.281 0.000 0.994 244 E CA 1.748 57.953 56.400 -0.326 0.000 0.801 244 E CB -0.471 29.044 29.700 -0.307 0.000 0.743 244 E HN 0.581 nan 8.360 nan 0.000 0.453 245 I N 1.105 121.499 120.570 -0.293 0.000 2.087 245 I HA -0.333 3.848 4.170 0.019 0.000 0.240 245 I C 2.506 178.498 176.117 -0.209 0.000 1.054 245 I CA 1.326 62.498 61.300 -0.214 0.000 1.311 245 I CB -0.357 37.526 38.000 -0.194 0.000 1.024 245 I HN 0.056 nan 8.210 nan 0.000 0.402 246 I N 0.268 120.684 120.570 -0.256 0.000 2.208 246 I HA -0.325 3.856 4.170 0.019 0.000 0.245 246 I C 2.541 178.479 176.117 -0.299 0.000 1.097 246 I CA 1.465 62.622 61.300 -0.238 0.000 1.363 246 I CB -0.482 37.372 38.000 -0.244 0.000 1.051 246 I HN 0.223 nan 8.210 nan 0.000 0.413 247 K N 0.832 120.964 120.400 -0.447 0.000 1.985 247 K HA -0.120 4.211 4.320 0.019 0.000 0.210 247 K C 2.255 178.751 176.600 -0.174 0.000 1.047 247 K CA 1.618 57.624 56.287 -0.468 0.000 0.932 247 K CB -0.705 31.512 32.500 -0.473 0.000 0.716 247 K HN 0.428 nan 8.250 nan 0.000 0.439 248 G N 0.969 109.685 108.800 -0.139 0.000 2.469 248 G HA2 -0.276 3.695 3.960 0.019 0.000 0.219 248 G HA3 -0.276 3.695 3.960 0.019 0.000 0.219 248 G C 1.577 176.449 174.900 -0.046 0.000 1.150 248 G CA 1.297 46.353 45.100 -0.072 0.000 0.763 248 G HN 0.445 nan 8.290 nan 0.000 0.561 249 G N 0.935 109.697 108.800 -0.063 0.000 2.404 249 G HA2 0.073 4.044 3.960 0.019 0.000 0.215 249 G HA3 0.073 4.044 3.960 0.019 0.000 0.215 249 G C 2.058 176.964 174.900 0.011 0.000 1.174 249 G CA 1.507 46.590 45.100 -0.028 0.000 0.780 249 G HN 0.667 nan 8.290 nan 0.000 0.537 250 A N 0.283 123.118 122.820 0.025 0.000 1.930 250 A HA 0.198 4.529 4.320 0.019 0.000 0.217 250 A C 2.180 179.822 177.584 0.097 0.000 1.175 250 A CA 0.908 53.001 52.037 0.093 0.000 0.627 250 A CB -0.307 18.815 19.000 0.203 0.000 0.815 250 A HN 0.316 nan 8.150 nan 0.000 0.443 251 L N -1.119 120.155 121.223 0.085 0.000 2.627 251 L HA 0.133 4.484 4.340 0.019 0.000 0.233 251 L C 0.614 177.518 176.870 0.056 0.000 1.144 251 L CA 0.116 55.005 54.840 0.082 0.000 0.892 251 L CB -0.225 41.886 42.059 0.086 0.000 1.039 251 L HN 0.357 nan 8.230 nan 0.000 0.442 252 R N -0.121 120.407 120.500 0.046 0.000 3.516 252 R HA -0.214 4.137 4.340 0.019 0.000 0.271 252 R C -0.235 176.089 176.300 0.040 0.000 1.098 252 R CA 0.374 56.500 56.100 0.043 0.000 0.732 252 R CB -1.990 28.340 30.300 0.049 0.000 1.152 252 R HN 0.511 nan 8.270 nan 0.000 0.455 253 Q N 0.230 120.046 119.800 0.027 0.000 2.259 253 Q HA 0.115 4.467 4.340 0.019 0.000 0.249 253 Q C 0.847 176.854 176.000 0.013 0.000 0.914 253 Q CA -0.425 55.393 55.803 0.024 0.000 0.904 253 Q CB 0.986 29.733 28.738 0.016 0.000 1.213 253 Q HN 0.234 nan 8.270 nan 0.000 0.428 254 E N 1.542 121.757 120.200 0.024 0.000 2.031 254 E HA -0.155 4.206 4.350 0.019 0.000 0.193 254 E C -0.209 176.372 176.600 -0.031 0.000 0.994 254 E CA 1.183 57.593 56.400 0.018 0.000 0.800 254 E CB 0.274 29.999 29.700 0.043 0.000 0.752 254 E HN 0.531 nan 8.360 nan 0.000 0.447 255 E N 0.068 120.228 120.200 -0.066 0.000 2.312 255 E HA 0.456 4.818 4.350 0.019 0.000 0.267 255 E C -1.364 175.060 176.600 -0.293 0.000 0.894 255 E CA -0.550 55.715 56.400 -0.225 0.000 0.773 255 E CB 3.060 32.574 29.700 -0.309 0.000 1.241 255 E HN -0.167 nan 8.360 nan 0.000 0.432 256 V N 2.422 122.084 119.914 -0.420 0.000 2.638 256 V HA 0.366 4.497 4.120 0.019 0.000 0.306 256 V C -1.428 174.399 176.094 -0.445 0.000 1.052 256 V CA -0.862 61.262 62.300 -0.293 0.000 0.885 256 V CB 1.026 32.768 31.823 -0.136 0.000 0.999 256 V HN 0.561 nan 8.190 nan 0.000 0.424 257 Y N 3.456 123.794 120.300 0.064 0.000 2.377 257 Y HA 0.647 5.207 4.550 0.017 0.000 0.339 257 Y C -0.632 175.360 175.900 0.154 0.000 1.011 257 Y CA -0.839 57.311 58.100 0.083 0.000 1.093 257 Y CB 1.695 40.188 38.460 0.055 0.000 1.201 257 Y HN 0.659 nan 8.280 nan 0.000 0.455 258 Y N 2.766 123.144 120.300 0.130 0.000 2.359 258 Y HA 0.400 4.961 4.550 0.019 0.000 0.336 258 Y C -1.800 174.148 175.900 0.080 0.000 1.098 258 Y CA -0.823 57.324 58.100 0.078 0.000 1.272 258 Y CB 0.877 39.350 38.460 0.022 0.000 1.112 258 Y HN 0.721 nan 8.280 nan 0.000 0.481 259 D N 2.087 122.346 120.400 -0.234 0.000 2.896 259 D HA 0.218 4.869 4.640 0.019 0.000 0.241 259 D C 0.715 176.860 176.300 -0.259 0.000 1.188 259 D CA 0.180 54.066 54.000 -0.189 0.000 0.879 259 D CB 2.068 42.863 40.800 -0.008 0.000 1.553 259 D HN 0.432 nan 8.370 nan 0.000 0.515 260 S N 2.261 117.819 115.700 -0.237 0.000 2.365 260 S HA -0.169 4.312 4.470 0.019 0.000 0.225 260 S C 1.187 175.747 174.600 -0.066 0.000 1.039 260 S CA 1.035 59.135 58.200 -0.167 0.000 1.033 260 S CB -0.406 62.741 63.200 -0.089 0.000 0.887 260 S HN 0.381 nan 8.310 nan 0.000 0.447 261 S N 1.039 116.732 115.700 -0.012 0.000 2.430 261 S HA 0.329 4.810 4.470 0.019 0.000 0.282 261 S C 0.786 175.439 174.600 0.089 0.000 1.186 261 S CA -0.678 57.563 58.200 0.067 0.000 1.060 261 S CB -0.123 63.131 63.200 0.091 0.000 0.966 261 S HN 0.482 nan 8.310 nan 0.000 0.501 262 L N 5.299 126.574 121.223 0.087 0.000 2.456 262 L HA -0.040 4.311 4.340 0.019 0.000 0.224 262 L C 2.093 179.010 176.870 0.078 0.000 1.148 262 L CA 0.358 55.227 54.840 0.050 0.000 0.825 262 L CB -0.299 41.765 42.059 0.008 0.000 0.937 262 L HN 0.765 nan 8.230 nan 0.000 0.450 263 W N 1.517 122.798 121.300 -0.032 0.000 2.329 263 W HA -0.247 4.427 4.660 0.024 0.000 0.324 263 W C 2.487 178.984 176.519 -0.037 0.000 1.222 263 W CA 2.403 59.731 57.345 -0.029 0.000 1.270 263 W CB -0.584 28.863 29.460 -0.022 0.000 1.167 263 W HN 0.195 nan 8.180 nan 0.000 0.467 264 T N 0.187 114.904 114.554 0.271 0.000 2.607 264 T HA -0.290 4.072 4.350 0.019 0.000 0.267 264 T C 1.726 176.450 174.700 0.040 0.000 1.049 264 T CA 3.268 65.448 62.100 0.133 0.000 1.162 264 T CB -1.289 67.638 68.868 0.099 0.000 0.863 264 T HN 0.303 nan 8.240 nan 0.000 0.424 265 T N 1.445 116.010 114.554 0.018 0.000 2.802 265 T HA -0.094 4.267 4.350 0.019 0.000 0.269 265 T C 1.842 176.461 174.700 -0.135 0.000 1.062 265 T CA 1.152 63.221 62.100 -0.051 0.000 1.133 265 T CB -0.795 68.066 68.868 -0.011 0.000 0.852 265 T HN 0.350 nan 8.240 nan 0.000 0.485 266 L N -0.701 120.472 121.223 -0.083 0.000 2.446 266 L HA 0.341 4.692 4.340 0.019 0.000 0.219 266 L C 2.396 179.206 176.870 -0.101 0.000 1.116 266 L CA 0.313 55.092 54.840 -0.102 0.000 0.844 266 L CB -0.184 41.824 42.059 -0.086 0.000 0.970 266 L HN 0.252 nan 8.230 nan 0.000 0.457 267 L N -1.267 119.913 121.223 -0.072 0.000 2.362 267 L HA 0.018 4.370 4.340 0.019 0.000 0.204 267 L C 2.293 179.119 176.870 -0.073 0.000 1.060 267 L CA 0.360 55.172 54.840 -0.045 0.000 0.827 267 L CB -0.082 41.988 42.059 0.018 0.000 1.027 267 L HN 0.069 nan 8.230 nan 0.000 0.474 268 I N 0.536 121.045 120.570 -0.101 0.000 2.147 268 I HA -0.348 3.833 4.170 0.019 0.000 0.245 268 I C 1.483 177.524 176.117 -0.128 0.000 1.059 268 I CA 1.091 62.329 61.300 -0.102 0.000 1.320 268 I CB 0.016 37.909 38.000 -0.178 0.000 1.021 268 I HN 0.249 nan 8.210 nan 0.000 0.415 269 R N 0.980 121.327 120.500 -0.255 0.000 2.840 269 R HA -0.152 4.199 4.340 0.019 0.000 0.272 269 R C 0.348 176.625 176.300 -0.038 0.000 0.975 269 R CA 1.238 57.246 56.100 -0.154 0.000 1.132 269 R CB -0.159 30.053 30.300 -0.146 0.000 1.024 269 R HN 0.449 nan 8.270 nan 0.000 0.455 270 N N 0.641 119.347 118.700 0.010 0.000 2.969 270 N HA 0.097 4.849 4.740 0.019 0.000 0.230 270 N C -2.234 173.297 175.510 0.036 0.000 1.397 270 N CA -1.040 52.026 53.050 0.027 0.000 0.762 270 N CB 1.237 39.752 38.487 0.047 0.000 1.495 270 N HN 0.240 nan 8.380 nan 0.000 0.583 271 P HA -0.085 nan 4.420 nan 0.000 0.217 271 P C 1.101 178.418 177.300 0.027 0.000 1.150 271 P CA 1.002 64.112 63.100 0.018 0.000 0.832 271 P CB 0.304 32.004 31.700 0.000 0.000 0.787 272 S N 0.470 116.188 115.700 0.030 0.000 2.374 272 S HA -0.202 4.279 4.470 0.019 0.000 0.227 272 S C 2.161 176.796 174.600 0.059 0.000 1.037 272 S CA 1.575 59.798 58.200 0.039 0.000 1.024 272 S CB -0.718 62.505 63.200 0.038 0.000 0.861 272 S HN 0.236 nan 8.310 nan 0.000 0.456 273 R N 1.478 122.017 120.500 0.065 0.000 2.057 273 R HA 0.003 4.354 4.340 0.019 0.000 0.229 273 R C 2.158 178.516 176.300 0.096 0.000 1.136 273 R CA 1.326 57.475 56.100 0.082 0.000 0.952 273 R CB -0.173 30.175 30.300 0.079 0.000 0.848 273 R HN 0.251 nan 8.270 nan 0.000 0.430 274 K N 0.024 120.476 120.400 0.087 0.000 2.074 274 K HA -0.188 4.144 4.320 0.019 0.000 0.209 274 K C 2.050 178.721 176.600 0.118 0.000 1.048 274 K CA 1.775 58.123 56.287 0.101 0.000 0.926 274 K CB -0.263 32.281 32.500 0.073 0.000 0.713 274 K HN 0.142 nan 8.250 nan 0.000 0.444 275 I N 0.724 121.337 120.570 0.073 0.000 2.090 275 I HA -0.267 3.914 4.170 0.019 0.000 0.236 275 I C 2.133 178.319 176.117 0.115 0.000 1.064 275 I CA 0.947 62.282 61.300 0.058 0.000 1.324 275 I CB -0.397 37.612 38.000 0.014 0.000 1.044 275 I HN 0.083 nan 8.210 nan 0.000 0.399 276 L N 0.476 121.767 121.223 0.114 0.000 2.079 276 L HA -0.234 4.117 4.340 0.019 0.000 0.210 276 L C 2.380 179.394 176.870 0.240 0.000 1.081 276 L CA 1.842 56.781 54.840 0.165 0.000 0.752 276 L CB -0.977 41.182 42.059 0.168 0.000 0.896 276 L HN 0.348 nan 8.230 nan 0.000 0.433 277 E N -1.668 118.650 120.200 0.197 0.000 2.015 277 E HA -0.264 4.098 4.350 0.019 0.000 0.191 277 E C 2.055 178.779 176.600 0.208 0.000 0.991 277 E CA 1.431 57.943 56.400 0.187 0.000 0.802 277 E CB -0.342 29.442 29.700 0.140 0.000 0.759 277 E HN 0.422 nan 8.360 nan 0.000 0.447 278 F N 1.629 121.618 119.950 0.064 0.000 2.171 278 F HA -0.131 4.407 4.527 0.018 0.000 0.300 278 F C 1.859 177.673 175.800 0.024 0.000 1.090 278 F CA 1.105 59.131 58.000 0.044 0.000 1.293 278 F CB -0.200 38.817 39.000 0.028 0.000 1.013 278 F HN -0.074 nan 8.300 nan 0.000 0.486 279 L N -1.261 120.183 121.223 0.368 0.000 2.042 279 L HA -0.265 4.086 4.340 0.019 0.000 0.210 279 L C 1.780 178.630 176.870 -0.033 0.000 1.076 279 L CA 1.367 56.288 54.840 0.135 0.000 0.749 279 L CB -0.988 41.030 42.059 -0.067 0.000 0.893 279 L HN 0.084 nan 8.230 nan 0.000 0.432 280 Y N -0.486 119.862 120.300 0.080 0.000 2.471 280 Y HA -0.024 4.537 4.550 0.018 0.000 0.286 280 Y C 2.512 178.409 175.900 -0.004 0.000 1.188 280 Y CA 0.346 58.467 58.100 0.035 0.000 1.286 280 Y CB -0.235 38.243 38.460 0.029 0.000 1.072 280 Y HN 0.225 nan 8.280 nan 0.000 0.517 281 S N -1.055 114.674 115.700 0.048 0.000 2.339 281 S HA -0.113 4.368 4.470 0.019 0.000 0.213 281 S C 1.940 176.492 174.600 -0.081 0.000 1.033 281 S CA 1.088 59.243 58.200 -0.073 0.000 0.950 281 S CB -1.078 61.945 63.200 -0.295 0.000 0.893 281 S HN 0.377 nan 8.310 nan 0.000 0.492 282 T N -0.136 114.315 114.554 -0.172 0.000 3.320 282 T HA 0.203 4.564 4.350 0.019 0.000 0.258 282 T C 1.395 176.102 174.700 0.012 0.000 1.176 282 T CA 0.831 62.874 62.100 -0.094 0.000 1.037 282 T CB -0.498 68.317 68.868 -0.089 0.000 0.958 282 T HN 0.332 nan 8.240 nan 0.000 0.545 283 S N -0.229 115.513 115.700 0.069 0.000 2.452 283 S HA 0.320 4.801 4.470 0.019 0.000 0.225 283 S C 0.145 174.885 174.600 0.233 0.000 1.057 283 S CA -0.394 57.887 58.200 0.134 0.000 0.949 283 S CB -0.237 63.070 63.200 0.178 0.000 0.836 283 S HN 0.764 nan 8.310 nan 0.000 0.518 284 Y N 0.000 120.318 120.300 0.029 0.000 2.660 284 Y HA 0.000 4.561 4.550 0.019 0.000 0.201 284 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 284 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758