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 2yv1_1_A DATA FIRST_RESID 7 DATA SEQUENCE MILLDENTKA IVQGITGRQG SFHTKKMLEC GTKIVGGVTP GKGGQNVHGV DATA SEQUENCE PVFDTVKEAV KETDANASVI FVPAPFAKDA VFEAIDAGIE LIVVITEHIP DATA SEQUENCE VHDTMEFVNY AEDVGVKIIG PNTPGIASPK VGKLGIIPME VLKEGSVGMV DATA SEQUENCE SRSGTLTYEI AHQIKKAGFG VSTCVGIGGD PIVGLRYKEV LDLFEKDDET DATA SEQUENCE EAIVMIGEIG GGAEEEAAKF IEKMKKPVIG YIAGQXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGTAESK MKALEEAGAY VAKNISDIPK LLAGILG 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.297 176.300 -0.004 0.000 1.140 7 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 7 M CB 0.000 32.601 32.600 0.001 0.000 1.302 8 I N -2.075 118.488 120.570 -0.012 0.000 2.686 8 I HA 0.865 5.035 4.170 0.001 0.000 0.295 8 I C -0.076 176.034 176.117 -0.012 0.000 1.114 8 I CA -0.916 60.383 61.300 -0.001 0.000 1.038 8 I CB 1.903 39.904 38.000 0.002 0.000 1.238 8 I HN 0.421 nan 8.210 nan 0.000 0.420 9 L N 3.584 124.807 121.223 0.001 0.000 2.714 9 L HA 0.451 4.791 4.340 0.001 0.000 0.184 9 L C -0.173 176.699 176.870 0.004 0.000 1.317 9 L CA -0.309 54.527 54.840 -0.007 0.000 2.279 9 L CB 0.106 42.165 42.059 0.001 0.000 2.140 9 L HN 0.542 nan 8.230 nan 0.000 1.029 10 L N 1.278 122.515 121.223 0.022 0.000 2.272 10 L HA 0.390 4.731 4.340 0.001 0.000 0.289 10 L C -1.039 175.849 176.870 0.030 0.000 1.032 10 L CA -0.032 54.822 54.840 0.022 0.000 0.810 10 L CB 0.412 42.488 42.059 0.028 0.000 1.205 10 L HN 0.485 nan 8.230 nan 0.000 0.422 11 D N 2.107 122.520 120.400 0.021 0.000 2.812 11 D HA 0.231 4.872 4.640 0.001 0.000 0.318 11 D C 0.337 176.646 176.300 0.016 0.000 1.234 11 D CA -0.196 53.817 54.000 0.022 0.000 0.989 11 D CB 0.313 41.126 40.800 0.022 0.000 1.442 11 D HN 0.431 nan 8.370 nan 0.000 0.537 12 E N 0.083 120.292 120.200 0.015 0.000 2.333 12 E HA -0.179 4.172 4.350 0.001 0.000 0.198 12 E C 0.267 176.872 176.600 0.009 0.000 1.007 12 E CA 1.008 57.415 56.400 0.012 0.000 0.845 12 E CB -0.743 28.964 29.700 0.011 0.000 0.766 12 E HN 0.565 nan 8.360 nan 0.000 0.507 13 N N 0.413 119.118 118.700 0.007 0.000 2.336 13 N HA 0.019 4.759 4.740 0.001 0.000 0.189 13 N C -0.332 175.179 175.510 0.002 0.000 1.113 13 N CA 0.019 53.071 53.050 0.004 0.000 0.858 13 N CB 0.466 38.954 38.487 0.002 0.000 0.970 13 N HN -0.026 nan 8.380 nan 0.000 0.471 14 T N 1.528 116.085 114.554 0.004 0.000 2.888 14 T HA 0.125 4.475 4.350 0.001 0.000 0.301 14 T C 0.046 174.748 174.700 0.004 0.000 1.001 14 T CA 0.415 62.516 62.100 0.001 0.000 1.147 14 T CB 0.702 69.572 68.868 0.004 0.000 0.931 14 T HN 0.019 nan 8.240 nan 0.000 0.541 15 K N 2.096 122.497 120.400 0.001 0.000 2.604 15 K HA 0.614 4.935 4.320 0.001 0.000 0.247 15 K C -0.758 175.845 176.600 0.005 0.000 0.956 15 K CA -0.564 55.727 56.287 0.006 0.000 0.896 15 K CB 1.934 34.434 32.500 0.001 0.000 1.131 15 K HN 0.649 nan 8.250 nan 0.000 0.440 16 A N 3.560 126.390 122.820 0.017 0.000 2.337 16 A HA 0.808 5.129 4.320 0.001 0.000 0.331 16 A C -0.254 177.355 177.584 0.041 0.000 1.137 16 A CA -0.893 51.157 52.037 0.021 0.000 0.807 16 A CB 0.581 19.596 19.000 0.024 0.000 1.250 16 A HN 0.812 nan 8.150 nan 0.000 0.468 17 I N -1.291 119.303 120.570 0.041 0.000 2.750 17 I HA 0.811 4.981 4.170 0.001 0.000 0.308 17 I C -1.009 175.162 176.117 0.089 0.000 1.016 17 I CA -1.131 60.212 61.300 0.072 0.000 1.098 17 I CB 2.052 40.087 38.000 0.059 0.000 1.279 17 I HN 0.205 nan 8.210 nan 0.000 0.454 18 V N 3.675 123.664 119.914 0.126 0.000 2.378 18 V HA 0.324 4.445 4.120 0.001 0.000 0.288 18 V C -0.231 175.963 176.094 0.167 0.000 1.016 18 V CA -0.414 61.992 62.300 0.177 0.000 0.840 18 V CB 1.122 33.068 31.823 0.205 0.000 0.994 18 V HN 0.747 nan 8.190 nan 0.000 0.431 19 Q N 2.800 122.695 119.800 0.159 0.000 2.296 19 Q HA 0.544 4.885 4.340 0.001 0.000 0.257 19 Q C 0.996 177.111 176.000 0.192 0.000 0.942 19 Q CA 0.376 56.258 55.803 0.132 0.000 0.939 19 Q CB 1.467 30.250 28.738 0.075 0.000 1.198 19 Q HN 1.127 nan 8.270 nan 0.000 0.429 20 G N 2.720 111.613 108.800 0.155 0.000 2.140 20 G HA2 -0.252 3.708 3.960 0.001 0.000 0.211 20 G HA3 -0.252 3.708 3.960 0.001 0.000 0.211 20 G C 0.399 175.380 174.900 0.134 0.000 1.013 20 G CA 0.084 45.280 45.100 0.161 0.000 0.705 20 G HN 0.759 nan 8.290 nan 0.000 0.508 21 I N 0.894 121.528 120.570 0.106 0.000 2.454 21 I HA -0.131 4.039 4.170 0.001 0.000 0.254 21 I C 2.666 178.792 176.117 0.014 0.000 1.156 21 I CA 2.377 63.712 61.300 0.058 0.000 1.433 21 I CB 0.100 38.140 38.000 0.067 0.000 1.082 21 I HN 0.439 nan 8.210 nan 0.000 0.432 22 T N -1.966 112.597 114.554 0.015 0.000 3.081 22 T HA 0.177 4.528 4.350 0.001 0.000 0.255 22 T C 1.157 175.857 174.700 0.000 0.000 1.113 22 T CA 0.259 62.354 62.100 -0.008 0.000 1.082 22 T CB -0.692 68.168 68.868 -0.013 0.000 0.939 22 T HN 0.343 nan 8.240 nan 0.000 0.506 23 G N 1.009 109.822 108.800 0.021 0.000 2.667 23 G HA2 0.315 4.275 3.960 0.001 0.000 0.250 23 G HA3 0.315 4.275 3.960 0.001 0.000 0.250 23 G C 0.668 175.577 174.900 0.014 0.000 1.212 23 G CA -0.779 44.341 45.100 0.033 0.000 0.874 23 G HN 0.343 nan 8.290 nan 0.000 0.561 24 R N -0.569 119.945 120.500 0.024 0.000 2.080 24 R HA -0.124 4.216 4.340 0.001 0.000 0.236 24 R C 2.623 178.930 176.300 0.012 0.000 1.137 24 R CA 1.832 57.941 56.100 0.015 0.000 0.943 24 R CB -0.367 29.940 30.300 0.011 0.000 0.846 24 R HN 0.724 nan 8.270 nan 0.000 0.431 25 Q N 0.239 120.055 119.800 0.027 0.000 2.046 25 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 25 Q C 2.134 177.996 176.000 -0.229 0.000 0.975 25 Q CA 1.772 57.600 55.803 0.041 0.000 0.836 25 Q CB -0.256 28.603 28.738 0.201 0.000 0.896 25 Q HN 0.446 nan 8.270 nan 0.000 0.428 26 G N 0.035 108.627 108.800 -0.346 0.000 2.418 26 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 26 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 26 G C 1.475 176.195 174.900 -0.300 0.000 1.158 26 G CA 0.930 45.661 45.100 -0.616 0.000 0.771 26 G HN 0.422 nan 8.290 nan 0.000 0.545 27 S N -0.339 115.302 115.700 -0.100 0.000 2.355 27 S HA -0.102 4.368 4.470 0.001 0.000 0.222 27 S C 2.072 176.714 174.600 0.070 0.000 1.031 27 S CA 1.389 59.608 58.200 0.031 0.000 0.993 27 S CB -0.416 62.814 63.200 0.050 0.000 0.859 27 S HN 0.350 nan 8.310 nan 0.000 0.453 28 F N 2.468 122.328 119.950 -0.150 0.000 2.102 28 F HA -0.087 4.440 4.527 0.000 0.000 0.298 28 F C 2.365 177.959 175.800 -0.343 0.000 1.105 28 F CA 2.148 59.995 58.000 -0.255 0.000 1.239 28 F CB -0.758 38.016 39.000 -0.376 0.000 0.991 28 F HN 0.350 nan 8.300 nan 0.000 0.474 29 H N -0.854 117.971 119.070 -0.409 0.000 2.495 29 H HA -0.038 4.518 4.556 0.001 0.000 0.287 29 H C 2.208 177.338 175.328 -0.330 0.000 1.033 29 H CA 1.582 57.358 56.048 -0.454 0.000 1.307 29 H CB -0.723 28.868 29.762 -0.286 0.000 1.401 29 H HN 0.279 nan 8.280 nan 0.000 0.555 30 T N 0.762 115.210 114.554 -0.177 0.000 2.777 30 T HA -0.122 4.228 4.350 0.001 0.000 0.266 30 T C 2.077 176.667 174.700 -0.183 0.000 1.040 30 T CA 1.244 63.297 62.100 -0.079 0.000 1.141 30 T CB 0.172 69.053 68.868 0.021 0.000 0.868 30 T HN 0.357 nan 8.240 nan 0.000 0.444 31 K N 0.831 120.999 120.400 -0.387 0.000 2.032 31 K HA -0.150 4.171 4.320 0.001 0.000 0.209 31 K C 2.114 178.471 176.600 -0.405 0.000 1.048 31 K CA 1.161 57.095 56.287 -0.588 0.000 0.927 31 K CB 0.062 32.038 32.500 -0.874 0.000 0.712 31 K HN 0.030 nan 8.250 nan 0.000 0.441 32 K N 0.390 120.510 120.400 -0.467 0.000 2.148 32 K HA -0.078 4.242 4.320 0.001 0.000 0.204 32 K C 2.076 178.575 176.600 -0.169 0.000 1.050 32 K CA 1.324 57.412 56.287 -0.332 0.000 0.942 32 K CB -0.213 32.043 32.500 -0.407 0.000 0.724 32 K HN 0.336 nan 8.250 nan 0.000 0.446 33 M N 0.301 119.828 119.600 -0.123 0.000 2.175 33 M HA -0.081 4.399 4.480 0.001 0.000 0.264 33 M C 2.151 178.419 176.300 -0.052 0.000 1.063 33 M CA 1.271 56.543 55.300 -0.047 0.000 1.119 33 M CB -0.267 32.337 32.600 0.007 0.000 1.377 33 M HN 0.005 nan 8.290 nan 0.000 0.415 34 L N -0.192 120.985 121.223 -0.076 0.000 2.093 34 L HA -0.194 4.146 4.340 0.001 0.000 0.208 34 L C 2.210 179.042 176.870 -0.064 0.000 1.085 34 L CA 1.251 56.056 54.840 -0.059 0.000 0.755 34 L CB -0.602 41.416 42.059 -0.067 0.000 0.904 34 L HN 0.333 nan 8.230 nan 0.000 0.435 35 E N -0.342 119.801 120.200 -0.095 0.000 2.265 35 E HA -0.209 4.141 4.350 0.001 0.000 0.196 35 E C 1.756 178.323 176.600 -0.055 0.000 0.996 35 E CA 1.436 57.788 56.400 -0.081 0.000 0.832 35 E CB -0.128 29.508 29.700 -0.106 0.000 0.756 35 E HN 0.692 nan 8.360 nan 0.000 0.491 36 C N -1.133 118.138 119.300 -0.048 0.000 2.688 36 C HA 0.649 5.109 4.460 0.001 0.000 0.297 36 C C 1.500 176.480 174.990 -0.018 0.000 1.308 36 C CA -0.233 58.767 59.018 -0.030 0.000 1.726 36 C CB -0.710 27.014 27.740 -0.027 0.000 1.982 36 C HN 0.441 nan 8.230 nan 0.000 0.604 37 G N 1.206 109.994 108.800 -0.019 0.000 2.143 37 G HA2 -0.206 3.754 3.960 0.001 0.000 0.249 37 G HA3 -0.206 3.754 3.960 0.001 0.000 0.249 37 G C -0.010 174.888 174.900 -0.003 0.000 0.981 37 G CA 0.388 45.482 45.100 -0.010 0.000 0.665 37 G HN 0.664 nan 8.290 nan 0.000 0.528 38 T N 1.789 116.342 114.554 -0.003 0.000 2.928 38 T HA 0.349 4.700 4.350 0.001 0.000 0.305 38 T C 0.646 175.353 174.700 0.011 0.000 1.035 38 T CA 0.148 62.252 62.100 0.007 0.000 1.145 38 T CB 1.020 69.894 68.868 0.011 0.000 0.963 38 T HN 0.112 nan 8.240 nan 0.000 0.545 39 K N 3.820 124.229 120.400 0.015 0.000 2.155 39 K HA 0.204 4.524 4.320 0.001 0.000 0.240 39 K C -0.207 176.410 176.600 0.027 0.000 1.193 39 K CA -0.198 56.101 56.287 0.019 0.000 1.104 39 K CB -0.216 32.294 32.500 0.016 0.000 1.558 39 K HN 0.468 nan 8.250 nan 0.000 0.313 40 I N 3.346 123.936 120.570 0.033 0.000 2.322 40 I HA -0.013 4.157 4.170 0.001 0.000 0.292 40 I C 1.513 177.664 176.117 0.058 0.000 1.060 40 I CA -0.082 61.247 61.300 0.049 0.000 1.309 40 I CB 0.916 38.947 38.000 0.053 0.000 1.415 40 I HN 0.105 nan 8.210 nan 0.000 0.492 41 V N 3.526 123.481 119.914 0.067 0.000 3.650 41 V HA 0.632 4.752 4.120 0.001 0.000 0.271 41 V C 0.682 176.868 176.094 0.153 0.000 1.281 41 V CA 0.449 62.800 62.300 0.086 0.000 1.120 41 V CB 0.041 31.901 31.823 0.063 0.000 0.856 41 V HN 0.800 nan 8.190 nan 0.000 0.443 42 G N -1.578 107.321 108.800 0.166 0.000 2.451 42 G HA2 0.605 4.566 3.960 0.001 0.000 0.292 42 G HA3 0.605 4.566 3.960 0.001 0.000 0.292 42 G C -0.846 174.182 174.900 0.213 0.000 1.427 42 G CA -0.118 45.150 45.100 0.280 0.000 0.792 42 G HN 0.806 nan 8.290 nan 0.000 0.498 43 G N -1.689 107.257 108.800 0.243 0.000 2.619 43 G HA2 0.731 4.691 3.960 0.001 0.000 0.296 43 G HA3 0.731 4.691 3.960 0.001 0.000 0.296 43 G C -1.698 173.326 174.900 0.206 0.000 1.334 43 G CA -0.595 44.606 45.100 0.168 0.000 0.934 43 G HN 1.231 nan 8.290 nan 0.000 0.476 44 V N 0.368 120.372 119.914 0.150 0.000 2.577 44 V HA 0.790 4.911 4.120 0.001 0.000 0.303 44 V C -0.422 175.724 176.094 0.086 0.000 1.042 44 V CA -0.521 61.862 62.300 0.138 0.000 0.872 44 V CB 1.970 33.865 31.823 0.119 0.000 0.998 44 V HN 0.861 nan 8.190 nan 0.000 0.423 45 T N 6.241 120.832 114.554 0.063 0.000 3.548 45 T HA 0.324 4.674 4.350 0.001 0.000 0.329 45 T C -2.958 171.750 174.700 0.013 0.000 0.960 45 T CA -0.943 61.174 62.100 0.029 0.000 1.041 45 T CB 2.177 71.054 68.868 0.015 0.000 1.065 45 T HN 0.309 nan 8.240 nan 0.000 0.459 46 P HA 0.243 nan 4.420 nan 0.000 0.261 46 P C 1.088 178.377 177.300 -0.019 0.000 1.183 46 P CA 1.289 64.383 63.100 -0.011 0.000 0.761 46 P CB 0.281 31.959 31.700 -0.037 0.000 0.785 47 G N 2.986 111.780 108.800 -0.010 0.000 2.176 47 G HA2 -0.240 3.720 3.960 0.001 0.000 0.253 47 G HA3 -0.240 3.720 3.960 0.001 0.000 0.253 47 G C 0.866 175.754 174.900 -0.020 0.000 0.979 47 G CA -0.142 44.949 45.100 -0.016 0.000 0.641 47 G HN 0.505 nan 8.290 nan 0.000 0.530 48 K N 0.862 121.250 120.400 -0.020 0.000 2.387 48 K HA 0.282 4.602 4.320 0.001 0.000 0.203 48 K C 1.431 177.999 176.600 -0.052 0.000 1.030 48 K CA 0.306 56.572 56.287 -0.035 0.000 1.099 48 K CB 0.722 33.201 32.500 -0.034 0.000 0.863 48 K HN 0.531 nan 8.250 nan 0.000 0.529 49 G N 0.348 109.126 108.800 -0.036 0.000 2.287 49 G HA2 0.227 4.187 3.960 0.001 0.000 0.235 49 G HA3 0.227 4.187 3.960 0.001 0.000 0.235 49 G C 1.029 175.870 174.900 -0.098 0.000 1.258 49 G CA 0.785 45.850 45.100 -0.059 0.000 0.884 49 G HN 0.327 nan 8.290 nan 0.000 0.518 50 G N 1.214 109.906 108.800 -0.181 0.000 2.268 50 G HA2 -0.257 3.703 3.960 0.001 0.000 0.240 50 G HA3 -0.257 3.703 3.960 0.001 0.000 0.240 50 G C 0.632 175.439 174.900 -0.154 0.000 1.010 50 G CA 0.717 45.721 45.100 -0.159 0.000 0.618 50 G HN 0.867 nan 8.290 nan 0.000 0.516 51 Q N 0.344 120.059 119.800 -0.143 0.000 2.370 51 Q HA 0.520 4.860 4.340 0.001 0.000 0.186 51 Q C 0.337 176.252 176.000 -0.143 0.000 1.093 51 Q CA 0.307 56.038 55.803 -0.119 0.000 1.142 51 Q CB 0.413 29.094 28.738 -0.095 0.000 1.175 51 Q HN 0.687 nan 8.270 nan 0.000 0.625 52 N N -2.688 115.942 118.700 -0.116 0.000 2.331 52 N HA 0.444 5.185 4.740 0.001 0.000 0.280 52 N C -1.956 173.488 175.510 -0.110 0.000 1.155 52 N CA -0.711 52.273 53.050 -0.109 0.000 0.822 52 N CB 1.579 40.012 38.487 -0.091 0.000 1.619 52 N HN 0.220 nan 8.380 nan 0.000 0.476 53 V N 2.731 122.586 119.914 -0.098 0.000 2.443 53 V HA 0.402 4.522 4.120 0.001 0.000 0.293 53 V C -0.196 175.847 176.094 -0.084 0.000 1.021 53 V CA -0.523 61.683 62.300 -0.157 0.000 0.848 53 V CB 0.526 32.290 31.823 -0.097 0.000 0.998 53 V HN 0.935 nan 8.190 nan 0.000 0.424 54 H N 3.758 122.808 119.070 -0.034 0.000 2.741 54 H HA -0.234 4.322 4.556 0.001 0.000 0.305 54 H C 1.533 176.844 175.328 -0.029 0.000 1.169 54 H CA 1.375 57.403 56.048 -0.033 0.000 1.144 54 H CB -1.152 28.585 29.762 -0.042 0.000 1.397 54 H HN 1.392 nan 8.280 nan 0.000 0.409 55 G N -1.708 107.110 108.800 0.029 0.000 2.225 55 G HA2 -0.333 3.627 3.960 0.001 0.000 0.254 55 G HA3 -0.333 3.627 3.960 0.001 0.000 0.254 55 G C 0.349 175.252 174.900 0.006 0.000 0.988 55 G CA 0.174 45.283 45.100 0.014 0.000 0.625 55 G HN 0.480 nan 8.290 nan 0.000 0.527 56 V N 3.972 123.895 119.914 0.016 0.000 2.488 56 V HA 0.421 4.542 4.120 0.001 0.000 0.277 56 V C -1.172 174.900 176.094 -0.038 0.000 1.046 56 V CA -1.131 61.179 62.300 0.015 0.000 0.986 56 V CB 1.258 33.108 31.823 0.046 0.000 0.989 56 V HN 0.284 nan 8.190 nan 0.000 0.475 57 P HA 0.171 nan 4.420 nan 0.000 0.271 57 P C -0.673 176.415 177.300 -0.353 0.000 1.216 57 P CA 0.038 62.994 63.100 -0.240 0.000 0.771 57 P CB 1.188 32.719 31.700 -0.281 0.000 0.864 58 V N 4.459 124.125 119.914 -0.413 0.000 2.532 58 V HA 0.418 4.538 4.120 0.001 0.000 0.295 58 V C 0.187 175.962 176.094 -0.531 0.000 1.041 58 V CA -0.212 61.907 62.300 -0.302 0.000 0.926 58 V CB 0.522 32.258 31.823 -0.146 0.000 0.992 58 V HN 0.387 nan 8.190 nan 0.000 0.457 59 F N 0.845 120.796 119.950 0.003 0.000 2.579 59 F HA 0.478 5.005 4.527 0.001 0.000 0.324 59 F C 1.168 176.968 175.800 0.000 0.000 1.058 59 F CA -0.832 57.169 58.000 0.002 0.000 0.944 59 F CB 1.490 40.493 39.000 0.005 0.000 1.245 59 F HN 0.423 nan 8.300 nan 0.000 0.477 60 D N -0.265 120.247 120.400 0.186 0.000 2.234 60 D HA -0.008 4.633 4.640 0.001 0.000 0.205 60 D C 0.736 177.091 176.300 0.092 0.000 0.962 60 D CA 1.306 55.365 54.000 0.097 0.000 0.855 60 D CB 0.200 41.038 40.800 0.064 0.000 0.951 60 D HN 0.588 nan 8.370 nan 0.000 0.500 61 T N -3.629 110.992 114.554 0.112 0.000 2.883 61 T HA 0.356 4.706 4.350 0.001 0.000 0.296 61 T C 1.159 175.883 174.700 0.040 0.000 1.117 61 T CA -0.778 61.361 62.100 0.065 0.000 1.006 61 T CB 1.945 70.838 68.868 0.040 0.000 1.191 61 T HN -0.270 nan 8.240 nan 0.000 0.508 62 V N 1.389 121.312 119.914 0.016 0.000 2.407 62 V HA -0.088 4.032 4.120 0.001 0.000 0.248 62 V C 2.847 178.897 176.094 -0.073 0.000 1.055 62 V CA 2.038 64.324 62.300 -0.023 0.000 1.049 62 V CB -0.802 31.014 31.823 -0.011 0.000 0.662 62 V HN 1.009 nan 8.190 nan 0.000 0.455 63 K N 0.180 120.552 120.400 -0.046 0.000 2.032 63 K HA -0.246 4.074 4.320 0.001 0.000 0.209 63 K C 2.148 178.681 176.600 -0.111 0.000 1.048 63 K CA 2.035 58.287 56.287 -0.059 0.000 0.927 63 K CB -0.115 32.371 32.500 -0.023 0.000 0.712 63 K HN 0.590 nan 8.250 nan 0.000 0.441 64 E N -0.072 120.064 120.200 -0.107 0.000 2.051 64 E HA -0.193 4.157 4.350 0.001 0.000 0.192 64 E C 2.007 178.305 176.600 -0.504 0.000 0.991 64 E CA 1.091 57.394 56.400 -0.161 0.000 0.799 64 E CB -0.150 29.551 29.700 0.003 0.000 0.748 64 E HN 0.414 nan 8.360 nan 0.000 0.449 65 A N 1.035 123.452 122.820 -0.671 0.000 1.883 65 A HA -0.170 4.150 4.320 0.001 0.000 0.217 65 A C 2.532 179.743 177.584 -0.621 0.000 1.186 65 A CA 1.390 52.731 52.037 -1.159 0.000 0.624 65 A CB -0.778 17.914 19.000 -0.512 0.000 0.822 65 A HN 0.128 nan 8.150 nan 0.000 0.444 66 V N 0.189 119.908 119.914 -0.325 0.000 2.407 66 V HA -0.274 3.846 4.120 0.001 0.000 0.248 66 V C 2.470 178.455 176.094 -0.181 0.000 1.055 66 V CA 2.264 64.446 62.300 -0.196 0.000 1.049 66 V CB -0.681 31.068 31.823 -0.124 0.000 0.662 66 V HN 0.515 nan 8.190 nan 0.000 0.455 67 K N -0.079 120.205 120.400 -0.193 0.000 1.991 67 K HA -0.267 4.053 4.320 0.001 0.000 0.212 67 K C 2.248 178.773 176.600 -0.124 0.000 1.049 67 K CA 2.105 58.312 56.287 -0.133 0.000 0.932 67 K CB -0.216 32.217 32.500 -0.110 0.000 0.717 67 K HN 0.535 nan 8.250 nan 0.000 0.441 68 E N 0.021 120.109 120.200 -0.187 0.000 2.285 68 E HA -0.111 4.240 4.350 0.001 0.000 0.194 68 E C 1.341 177.906 176.600 -0.058 0.000 0.997 68 E CA 1.398 57.745 56.400 -0.089 0.000 0.845 68 E CB 0.300 29.995 29.700 -0.007 0.000 0.782 68 E HN 0.398 nan 8.360 nan 0.000 0.491 69 T N -3.819 110.663 114.554 -0.119 0.000 2.975 69 T HA 0.122 4.472 4.350 0.001 0.000 0.257 69 T C 0.119 174.792 174.700 -0.046 0.000 1.003 69 T CA 0.411 62.482 62.100 -0.050 0.000 0.932 69 T CB 0.110 68.959 68.868 -0.031 0.000 1.087 69 T HN 0.075 nan 8.240 nan 0.000 0.512 70 D N 1.351 121.710 120.400 -0.069 0.000 2.870 70 D HA -0.091 4.549 4.640 0.001 0.000 0.228 70 D C 0.303 176.576 176.300 -0.045 0.000 1.147 70 D CA 0.772 54.741 54.000 -0.051 0.000 0.757 70 D CB -1.608 39.173 40.800 -0.031 0.000 1.091 70 D HN 0.940 nan 8.370 nan 0.000 0.429 71 A N 0.906 123.693 122.820 -0.056 0.000 2.531 71 A HA 0.367 4.687 4.320 0.001 0.000 0.236 71 A C 1.221 178.780 177.584 -0.042 0.000 1.062 71 A CA 0.474 52.487 52.037 -0.040 0.000 0.760 71 A CB 0.288 19.262 19.000 -0.042 0.000 0.995 71 A HN 0.418 nan 8.150 nan 0.000 0.501 72 N N 0.051 118.731 118.700 -0.033 0.000 2.170 72 N HA 0.468 5.209 4.740 0.001 0.000 0.222 72 N C -0.379 175.107 175.510 -0.040 0.000 1.218 72 N CA 0.486 53.514 53.050 -0.038 0.000 0.889 72 N CB 0.703 39.171 38.487 -0.031 0.000 1.083 72 N HN 0.798 nan 8.380 nan 0.000 0.520 73 A N -0.832 121.967 122.820 -0.034 0.000 2.572 73 A HA 0.808 5.128 4.320 0.001 0.000 0.295 73 A C -1.304 176.262 177.584 -0.030 0.000 1.072 73 A CA -0.627 51.388 52.037 -0.036 0.000 0.691 73 A CB 1.658 20.643 19.000 -0.025 0.000 1.291 73 A HN 0.106 nan 8.150 nan 0.000 0.404 74 S N -0.371 115.304 115.700 -0.042 0.000 2.536 74 S HA 0.662 5.132 4.470 0.001 0.000 0.271 74 S C -1.859 172.710 174.600 -0.053 0.000 1.134 74 S CA -0.307 57.874 58.200 -0.032 0.000 0.897 74 S CB 1.669 64.843 63.200 -0.045 0.000 1.094 74 S HN 2.015 nan 8.310 nan 0.000 0.473 75 V N 6.122 126.019 119.914 -0.030 0.000 2.487 75 V HA 0.647 4.768 4.120 0.001 0.000 0.298 75 V C -1.104 174.918 176.094 -0.120 0.000 1.028 75 V CA -0.716 61.521 62.300 -0.104 0.000 0.860 75 V CB 1.207 32.998 31.823 -0.054 0.000 0.991 75 V HN 0.880 nan 8.190 nan 0.000 0.427 76 I N 7.071 127.486 120.570 -0.259 0.000 2.339 76 I HA 0.393 4.564 4.170 0.001 0.000 0.290 76 I C -0.342 175.574 176.117 -0.334 0.000 0.994 76 I CA -0.042 61.148 61.300 -0.184 0.000 1.191 76 I CB 1.563 39.472 38.000 -0.151 0.000 1.343 76 I HN 0.617 nan 8.210 nan 0.000 0.458 77 F N 4.474 124.449 119.950 0.041 0.000 2.682 77 F HA 0.197 4.724 4.527 0.001 0.000 0.308 77 F C 0.799 176.649 175.800 0.084 0.000 1.093 77 F CA -0.207 57.832 58.000 0.066 0.000 1.244 77 F CB 0.410 39.467 39.000 0.094 0.000 1.052 77 F HN 0.102 nan 8.300 nan 0.000 0.573 78 V N 3.195 123.235 119.914 0.210 0.000 2.720 78 V HA -0.065 4.055 4.120 0.001 0.000 0.307 78 V C -1.760 174.456 176.094 0.204 0.000 1.071 78 V CA -1.141 61.279 62.300 0.199 0.000 1.199 78 V CB -0.073 31.850 31.823 0.166 0.000 0.900 78 V HN -0.056 nan 8.190 nan 0.000 0.494 79 P HA 0.037 nan 4.420 nan 0.000 0.267 79 P C 0.621 178.004 177.300 0.138 0.000 1.201 79 P CA 0.490 63.713 63.100 0.206 0.000 0.775 79 P CB 0.517 32.376 31.700 0.265 0.000 0.854 80 A N 5.171 128.041 122.820 0.082 0.000 1.903 80 A HA -0.176 4.144 4.320 0.001 0.000 0.219 80 A C -0.420 177.136 177.584 -0.046 0.000 1.191 80 A CA 2.090 54.156 52.037 0.049 0.000 0.638 80 A CB -2.563 16.483 19.000 0.076 0.000 0.823 80 A HN 0.526 nan 8.150 nan 0.000 0.451 81 P HA -0.072 nan 4.420 nan 0.000 0.222 81 P C 0.356 177.326 177.300 -0.550 0.000 1.147 81 P CA 0.910 63.718 63.100 -0.487 0.000 0.790 81 P CB -0.069 31.141 31.700 -0.816 0.000 0.780 82 F N -2.523 117.466 119.950 0.064 0.000 2.706 82 F HA 0.437 4.964 4.527 0.001 0.000 0.313 82 F C 2.006 177.840 175.800 0.058 0.000 1.096 82 F CA -0.377 57.655 58.000 0.054 0.000 1.219 82 F CB -1.000 38.029 39.000 0.048 0.000 1.051 82 F HN -0.171 nan 8.300 nan 0.000 0.568 83 A N 0.588 123.517 122.820 0.183 0.000 1.898 83 A HA -0.185 4.136 4.320 0.001 0.000 0.216 83 A C 2.380 180.027 177.584 0.104 0.000 1.181 83 A CA 1.665 53.778 52.037 0.126 0.000 0.620 83 A CB -0.467 18.599 19.000 0.111 0.000 0.819 83 A HN 0.290 nan 8.150 nan 0.000 0.442 84 K N -0.381 120.140 120.400 0.201 0.000 2.032 84 K HA -0.224 4.096 4.320 0.001 0.000 0.209 84 K C 1.273 178.003 176.600 0.217 0.000 1.048 84 K CA 1.840 58.311 56.287 0.307 0.000 0.927 84 K CB -0.268 32.401 32.500 0.281 0.000 0.712 84 K HN 0.378 nan 8.250 nan 0.000 0.441 85 D N 0.282 120.761 120.400 0.130 0.000 2.144 85 D HA -0.126 4.514 4.640 0.001 0.000 0.199 85 D C 1.755 178.144 176.300 0.149 0.000 0.984 85 D CA 1.236 55.301 54.000 0.108 0.000 0.834 85 D CB -0.150 40.710 40.800 0.100 0.000 0.955 85 D HN 0.369 nan 8.370 nan 0.000 0.465 86 A N 0.613 123.501 122.820 0.114 0.000 1.898 86 A HA -0.121 4.200 4.320 0.001 0.000 0.216 86 A C 2.526 180.122 177.584 0.021 0.000 1.181 86 A CA 1.118 53.195 52.037 0.066 0.000 0.620 86 A CB -0.658 18.371 19.000 0.048 0.000 0.819 86 A HN 0.143 nan 8.150 nan 0.000 0.442 87 V N -1.321 118.565 119.914 -0.046 0.000 2.307 87 V HA -0.239 3.881 4.120 0.001 0.000 0.245 87 V C 2.290 178.401 176.094 0.028 0.000 1.045 87 V CA 1.986 64.183 62.300 -0.171 0.000 1.024 87 V CB -1.028 30.416 31.823 -0.631 0.000 0.651 87 V HN 0.585 nan 8.190 nan 0.000 0.449 88 F N 0.445 120.407 119.950 0.020 0.000 2.161 88 F HA -0.214 4.313 4.527 0.001 0.000 0.300 88 F C 2.583 178.442 175.800 0.098 0.000 1.089 88 F CA 2.027 60.124 58.000 0.161 0.000 1.282 88 F CB -0.114 39.017 39.000 0.218 0.000 1.010 88 F HN 0.184 nan 8.300 nan 0.000 0.485 89 E N 0.286 120.624 120.200 0.230 0.000 2.077 89 E HA -0.235 4.115 4.350 0.001 0.000 0.193 89 E C 2.279 178.907 176.600 0.046 0.000 0.989 89 E CA 1.029 57.504 56.400 0.125 0.000 0.800 89 E CB -0.135 29.619 29.700 0.089 0.000 0.746 89 E HN 0.365 nan 8.360 nan 0.000 0.452 90 A N 0.854 123.673 122.820 -0.001 0.000 1.898 90 A HA -0.117 4.203 4.320 0.001 0.000 0.216 90 A C 2.127 179.650 177.584 -0.102 0.000 1.181 90 A CA 1.067 53.069 52.037 -0.057 0.000 0.620 90 A CB -0.496 18.452 19.000 -0.087 0.000 0.819 90 A HN 0.296 nan 8.150 nan 0.000 0.442 91 I N -0.084 120.388 120.570 -0.163 0.000 2.179 91 I HA -0.230 3.940 4.170 0.001 0.000 0.242 91 I C 1.815 177.819 176.117 -0.187 0.000 1.088 91 I CA 1.468 62.580 61.300 -0.312 0.000 1.357 91 I CB -0.557 37.007 38.000 -0.727 0.000 1.051 91 I HN 0.210 nan 8.210 nan 0.000 0.409 92 D N 1.281 121.669 120.400 -0.021 0.000 2.149 92 D HA -0.163 4.477 4.640 0.001 0.000 0.198 92 D C 2.039 178.350 176.300 0.018 0.000 0.990 92 D CA 1.547 55.595 54.000 0.080 0.000 0.839 92 D CB -0.126 40.762 40.800 0.147 0.000 0.948 92 D HN 0.363 nan 8.370 nan 0.000 0.460 93 A N -0.725 122.088 122.820 -0.012 0.000 2.238 93 A HA 0.408 4.728 4.320 0.001 0.000 0.208 93 A C 1.769 179.325 177.584 -0.047 0.000 1.177 93 A CA 1.129 53.150 52.037 -0.027 0.000 0.804 93 A CB -0.174 18.806 19.000 -0.033 0.000 0.823 93 A HN 0.269 nan 8.150 nan 0.000 0.482 94 G N -0.926 107.835 108.800 -0.064 0.000 2.157 94 G HA2 -0.207 3.753 3.960 0.001 0.000 0.239 94 G HA3 -0.207 3.753 3.960 0.001 0.000 0.239 94 G C 0.140 174.992 174.900 -0.080 0.000 0.982 94 G CA 0.077 45.135 45.100 -0.070 0.000 0.650 94 G HN 0.450 nan 8.290 nan 0.000 0.527 95 I N 1.236 121.752 120.570 -0.090 0.000 2.618 95 I HA 0.121 4.292 4.170 0.001 0.000 0.284 95 I C 1.490 177.546 176.117 -0.102 0.000 1.146 95 I CA -0.054 61.193 61.300 -0.087 0.000 1.425 95 I CB 0.755 38.704 38.000 -0.085 0.000 1.383 95 I HN 0.094 nan 8.210 nan 0.000 0.562 96 E N 4.840 124.989 120.200 -0.085 0.000 2.340 96 E HA 0.058 4.408 4.350 0.001 0.000 0.194 96 E C -0.148 176.400 176.600 -0.087 0.000 0.996 96 E CA 0.451 56.800 56.400 -0.086 0.000 0.869 96 E CB 0.522 30.182 29.700 -0.066 0.000 0.835 96 E HN 0.331 nan 8.360 nan 0.000 0.493 97 L N 1.290 122.465 121.223 -0.079 0.000 2.372 97 L HA 0.429 4.769 4.340 0.001 0.000 0.274 97 L C -1.220 175.598 176.870 -0.086 0.000 0.988 97 L CA -0.385 54.409 54.840 -0.077 0.000 0.833 97 L CB 1.216 43.241 42.059 -0.057 0.000 1.236 97 L HN -0.166 nan 8.230 nan 0.000 0.410 98 I N 5.887 126.395 120.570 -0.102 0.000 2.439 98 I HA 0.401 4.571 4.170 0.001 0.000 0.285 98 I C -0.832 175.211 176.117 -0.122 0.000 1.021 98 I CA -0.843 60.384 61.300 -0.121 0.000 1.091 98 I CB 2.043 39.947 38.000 -0.159 0.000 1.242 98 I HN 0.215 nan 8.210 nan 0.000 0.439 99 V N 7.301 127.138 119.914 -0.127 0.000 2.350 99 V HA 0.272 4.393 4.120 0.001 0.000 0.276 99 V C 0.073 176.052 176.094 -0.191 0.000 1.028 99 V CA -0.629 61.588 62.300 -0.138 0.000 0.860 99 V CB 1.586 33.333 31.823 -0.127 0.000 0.990 99 V HN 0.399 nan 8.190 nan 0.000 0.453 100 V N 6.558 126.371 119.914 -0.169 0.000 2.304 100 V HA 0.283 4.403 4.120 0.001 0.000 0.269 100 V C 1.098 177.084 176.094 -0.180 0.000 1.036 100 V CA -0.243 61.946 62.300 -0.185 0.000 0.840 100 V CB 1.005 32.746 31.823 -0.137 0.000 1.036 100 V HN 0.679 nan 8.190 nan 0.000 0.466 101 I N 1.937 122.325 120.570 -0.302 0.000 2.353 101 I HA -0.042 4.129 4.170 0.001 0.000 0.248 101 I C 1.524 177.555 176.117 -0.144 0.000 1.119 101 I CA 0.786 61.915 61.300 -0.284 0.000 1.417 101 I CB -0.866 36.789 38.000 -0.575 0.000 1.078 101 I HN 0.511 nan 8.210 nan 0.000 0.421 102 T N 3.665 118.153 114.554 -0.109 0.000 2.867 102 T HA -0.062 4.288 4.350 0.001 0.000 0.290 102 T C 0.471 175.149 174.700 -0.036 0.000 1.025 102 T CA 0.390 62.478 62.100 -0.020 0.000 1.146 102 T CB 0.073 68.956 68.868 0.025 0.000 1.024 102 T HN 0.260 nan 8.240 nan 0.000 0.519 103 E N 1.468 121.620 120.200 -0.080 0.000 2.250 103 E HA 0.272 4.622 4.350 0.001 0.000 0.269 103 E C 0.154 176.634 176.600 -0.201 0.000 1.018 103 E CA -1.013 55.232 56.400 -0.258 0.000 0.873 103 E CB 0.619 30.010 29.700 -0.516 0.000 1.134 103 E HN 0.726 nan 8.360 nan 0.000 0.403 104 H N -0.805 118.288 119.070 0.038 0.000 2.936 104 H HA -0.175 4.381 4.556 0.000 0.000 0.276 104 H C -0.228 175.119 175.328 0.032 0.000 1.216 104 H CA 0.464 56.529 56.048 0.029 0.000 1.132 104 H CB -2.183 27.594 29.762 0.025 0.000 1.303 104 H HN 0.472 nan 8.280 nan 0.000 0.370 105 I N 2.315 122.954 120.570 0.116 0.000 2.556 105 I HA 0.050 4.220 4.170 0.001 0.000 0.284 105 I C -1.369 174.799 176.117 0.085 0.000 1.114 105 I CA -1.328 60.040 61.300 0.114 0.000 1.418 105 I CB 0.474 38.574 38.000 0.167 0.000 1.394 105 I HN -0.188 nan 8.210 nan 0.000 0.552 106 P HA -0.094 nan 4.420 nan 0.000 0.264 106 P C 0.999 178.320 177.300 0.036 0.000 1.183 106 P CA -0.039 63.092 63.100 0.051 0.000 0.763 106 P CB 0.513 32.241 31.700 0.046 0.000 0.807 107 V N 1.305 121.234 119.914 0.025 0.000 2.490 107 V HA -0.273 3.847 4.120 0.001 0.000 0.250 107 V C 1.920 177.994 176.094 -0.035 0.000 1.061 107 V CA 1.707 63.996 62.300 -0.018 0.000 1.064 107 V CB -1.457 30.359 31.823 -0.012 0.000 0.670 107 V HN 0.638 nan 8.190 nan 0.000 0.461 108 H N 0.715 119.754 119.070 -0.052 0.000 2.423 108 H HA -0.122 4.435 4.556 0.001 0.000 0.297 108 H C 1.958 177.252 175.328 -0.057 0.000 1.075 108 H CA 2.002 58.020 56.048 -0.051 0.000 1.342 108 H CB 0.023 29.766 29.762 -0.031 0.000 1.395 108 H HN 0.477 nan 8.280 nan 0.000 0.530 109 D N -0.540 119.883 120.400 0.038 0.000 2.097 109 D HA -0.100 4.541 4.640 0.001 0.000 0.197 109 D C 2.083 178.279 176.300 -0.173 0.000 0.984 109 D CA 1.502 55.528 54.000 0.044 0.000 0.826 109 D CB -0.466 40.410 40.800 0.126 0.000 0.973 109 D HN 0.308 nan 8.370 nan 0.000 0.460 110 T N 0.640 114.966 114.554 -0.381 0.000 2.746 110 T HA -0.116 4.234 4.350 0.001 0.000 0.267 110 T C 2.090 176.263 174.700 -0.879 0.000 1.039 110 T CA 0.969 62.429 62.100 -1.066 0.000 1.142 110 T CB -0.176 68.352 68.868 -0.567 0.000 0.866 110 T HN 0.129 nan 8.240 nan 0.000 0.444 111 M N 0.799 120.124 119.600 -0.458 0.000 2.108 111 M HA -0.115 4.365 4.480 0.001 0.000 0.261 111 M C 2.346 178.485 176.300 -0.268 0.000 1.066 111 M CA 1.615 56.712 55.300 -0.339 0.000 1.107 111 M CB -0.409 32.003 32.600 -0.314 0.000 1.356 111 M HN 0.290 nan 8.290 nan 0.000 0.406 112 E N 0.249 120.317 120.200 -0.220 0.000 2.031 112 E HA -0.196 4.155 4.350 0.001 0.000 0.193 112 E C 1.859 178.621 176.600 0.271 0.000 0.994 112 E CA 1.791 58.228 56.400 0.063 0.000 0.800 112 E CB -0.311 29.501 29.700 0.188 0.000 0.752 112 E HN 0.712 nan 8.360 nan 0.000 0.447 113 F N -0.604 119.523 119.950 0.294 0.000 2.325 113 F HA -0.012 4.515 4.527 0.001 0.000 0.299 113 F C 2.048 177.842 175.800 -0.010 0.000 1.090 113 F CA 0.146 58.233 58.000 0.145 0.000 1.392 113 F CB -0.445 38.685 39.000 0.217 0.000 1.053 113 F HN -0.235 nan 8.300 nan 0.000 0.521 114 V N 1.614 121.524 119.914 -0.007 0.000 2.358 114 V HA -0.251 3.870 4.120 0.001 0.000 0.246 114 V C 2.146 178.238 176.094 -0.002 0.000 1.047 114 V CA 2.057 64.357 62.300 0.002 0.000 1.035 114 V CB -0.779 30.956 31.823 -0.147 0.000 0.658 114 V HN 0.344 nan 8.190 nan 0.000 0.452 115 N N -0.500 118.194 118.700 -0.011 0.000 2.084 115 N HA -0.183 4.557 4.740 0.001 0.000 0.190 115 N C 1.773 177.325 175.510 0.070 0.000 1.030 115 N CA 1.531 54.588 53.050 0.012 0.000 0.849 115 N CB -0.553 37.935 38.487 0.002 0.000 1.012 115 N HN 0.549 nan 8.380 nan 0.000 0.423 116 Y N 1.754 121.995 120.300 -0.099 0.000 2.114 116 Y HA -0.078 4.472 4.550 0.001 0.000 0.284 116 Y C 2.254 178.065 175.900 -0.148 0.000 1.143 116 Y CA 1.307 59.303 58.100 -0.173 0.000 1.135 116 Y CB -1.000 37.198 38.460 -0.438 0.000 0.980 116 Y HN 0.057 nan 8.280 nan 0.000 0.499 117 A N 0.873 123.603 122.820 -0.149 0.000 1.908 117 A HA -0.250 4.070 4.320 0.001 0.000 0.218 117 A C 2.187 179.698 177.584 -0.120 0.000 1.181 117 A CA 2.094 53.996 52.037 -0.224 0.000 0.627 117 A CB -0.957 17.959 19.000 -0.141 0.000 0.818 117 A HN 0.727 nan 8.150 nan 0.000 0.445 118 E N -0.465 119.701 120.200 -0.057 0.000 2.106 118 E HA -0.224 4.127 4.350 0.001 0.000 0.192 118 E C 1.034 177.613 176.600 -0.035 0.000 0.984 118 E CA 1.264 57.636 56.400 -0.047 0.000 0.806 118 E CB -0.446 29.232 29.700 -0.037 0.000 0.750 118 E HN 0.474 nan 8.360 nan 0.000 0.458 119 D N 1.059 121.454 120.400 -0.008 0.000 2.117 119 D HA -0.101 4.539 4.640 0.001 0.000 0.198 119 D C 2.179 178.476 176.300 -0.004 0.000 0.982 119 D CA 1.137 55.144 54.000 0.010 0.000 0.828 119 D CB -0.060 40.771 40.800 0.052 0.000 0.967 119 D HN 0.123 nan 8.370 nan 0.000 0.464 120 V N -0.311 119.584 119.914 -0.032 0.000 2.667 120 V HA 0.047 4.167 4.120 0.001 0.000 0.252 120 V C 1.790 177.839 176.094 -0.076 0.000 1.065 120 V CA 1.329 63.590 62.300 -0.065 0.000 1.083 120 V CB -0.308 31.413 31.823 -0.169 0.000 0.692 120 V HN 0.447 nan 8.190 nan 0.000 0.468 121 G N -0.403 108.348 108.800 -0.081 0.000 2.144 121 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 121 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 121 G C 0.093 174.939 174.900 -0.090 0.000 0.988 121 G CA 0.027 45.084 45.100 -0.073 0.000 0.659 121 G HN 0.358 nan 8.290 nan 0.000 0.522 122 V N 0.790 120.631 119.914 -0.122 0.000 2.834 122 V HA 0.396 4.517 4.120 0.001 0.000 0.301 122 V C 0.771 176.799 176.094 -0.110 0.000 1.066 122 V CA -0.078 62.142 62.300 -0.133 0.000 1.052 122 V CB 1.531 33.236 31.823 -0.197 0.000 1.021 122 V HN 0.278 nan 8.190 nan 0.000 0.480 123 K N 4.560 124.900 120.400 -0.100 0.000 2.263 123 K HA 0.500 4.820 4.320 0.001 0.000 0.272 123 K C -1.046 175.502 176.600 -0.087 0.000 1.033 123 K CA -0.481 55.753 56.287 -0.090 0.000 0.884 123 K CB 1.130 33.579 32.500 -0.085 0.000 1.107 123 K HN 0.373 nan 8.250 nan 0.000 0.460 124 I N 4.825 125.354 120.570 -0.068 0.000 2.336 124 I HA 0.287 4.457 4.170 0.001 0.000 0.292 124 I C -0.109 175.979 176.117 -0.048 0.000 0.991 124 I CA -0.768 60.506 61.300 -0.044 0.000 1.227 124 I CB 1.305 39.329 38.000 0.041 0.000 1.366 124 I HN 0.452 nan 8.210 nan 0.000 0.466 125 I N 5.312 125.846 120.570 -0.060 0.000 2.354 125 I HA 0.634 4.804 4.170 0.001 0.000 0.286 125 I C 0.683 176.768 176.117 -0.054 0.000 1.007 125 I CA 0.056 61.314 61.300 -0.069 0.000 1.167 125 I CB 0.569 38.522 38.000 -0.079 0.000 1.320 125 I HN 0.835 nan 8.210 nan 0.000 0.458 126 G N 9.051 117.826 108.800 -0.042 0.000 2.384 126 G HA2 -0.073 3.887 3.960 0.001 0.000 0.204 126 G HA3 -0.073 3.887 3.960 0.001 0.000 0.204 126 G C -3.153 171.775 174.900 0.047 0.000 1.237 126 G CA -0.784 44.304 45.100 -0.020 0.000 1.060 126 G HN 0.399 nan 8.290 nan 0.000 0.514 127 P HA 0.251 nan 4.420 nan 0.000 0.293 127 P C 0.336 177.630 177.300 -0.010 0.000 1.298 127 P CA 0.648 63.787 63.100 0.064 0.000 0.757 127 P CB 0.237 32.040 31.700 0.171 0.000 1.262 128 N N -2.199 116.480 118.700 -0.035 0.000 2.696 128 N HA -0.161 4.579 4.740 0.001 0.000 0.256 128 N C -1.116 174.358 175.510 -0.059 0.000 1.031 128 N CA 1.149 54.160 53.050 -0.065 0.000 0.730 128 N CB -1.736 36.707 38.487 -0.074 0.000 0.894 128 N HN 0.666 nan 8.380 nan 0.000 0.544 129 T N -0.671 113.846 114.554 -0.063 0.000 2.906 129 T HA 0.623 4.973 4.350 0.001 0.000 0.295 129 T C -2.194 172.478 174.700 -0.047 0.000 1.061 129 T CA -1.345 60.721 62.100 -0.055 0.000 1.000 129 T CB 1.807 70.637 68.868 -0.064 0.000 1.103 129 T HN 0.030 nan 8.240 nan 0.000 0.486 130 P HA 0.285 nan 4.420 nan 0.000 0.245 130 P C 0.936 178.238 177.300 0.004 0.000 1.206 130 P CA 0.828 63.951 63.100 0.038 0.000 0.781 130 P CB -0.070 31.731 31.700 0.169 0.000 0.994 131 G N 0.759 109.548 108.800 -0.019 0.000 2.464 131 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 131 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 131 G C -1.266 173.636 174.900 0.004 0.000 1.186 131 G CA -0.200 44.881 45.100 -0.033 0.000 1.010 131 G HN 0.398 nan 8.290 nan 0.000 0.585 132 I N 0.622 121.198 120.570 0.010 0.000 2.730 132 I HA 0.768 4.938 4.170 0.001 0.000 0.298 132 I C -0.236 175.909 176.117 0.047 0.000 1.089 132 I CA -0.534 60.788 61.300 0.036 0.000 1.041 132 I CB 1.835 39.848 38.000 0.021 0.000 1.235 132 I HN 1.784 nan 8.210 nan 0.000 0.423 133 A N 4.299 127.160 122.820 0.068 0.000 2.427 133 A HA 0.698 5.019 4.320 0.001 0.000 0.298 133 A C -1.184 176.438 177.584 0.064 0.000 1.036 133 A CA -0.439 51.633 52.037 0.058 0.000 0.701 133 A CB 1.748 20.783 19.000 0.058 0.000 1.250 133 A HN 0.535 nan 8.150 nan 0.000 0.412 134 S N 3.545 119.275 115.700 0.049 0.000 2.652 134 S HA 0.534 5.005 4.470 0.001 0.000 0.252 134 S C -2.100 172.519 174.600 0.032 0.000 1.219 134 S CA -1.253 56.975 58.200 0.047 0.000 1.151 134 S CB 0.890 64.120 63.200 0.051 0.000 1.080 134 S HN 0.376 nan 8.310 nan 0.000 0.481 135 P HA -0.215 nan 4.420 nan 0.000 0.220 135 P C 1.237 178.546 177.300 0.015 0.000 1.155 135 P CA 1.239 64.351 63.100 0.019 0.000 0.880 135 P CB 0.206 31.918 31.700 0.021 0.000 0.790 136 K N -0.277 120.134 120.400 0.018 0.000 2.147 136 K HA -0.107 4.214 4.320 0.001 0.000 0.205 136 K C 1.423 178.031 176.600 0.013 0.000 1.049 136 K CA 1.717 58.013 56.287 0.015 0.000 0.936 136 K CB -0.097 32.413 32.500 0.017 0.000 0.722 136 K HN 0.151 nan 8.250 nan 0.000 0.446 137 V N -5.100 114.824 119.914 0.016 0.000 3.502 137 V HA 0.518 4.639 4.120 0.001 0.000 0.288 137 V C 0.538 176.640 176.094 0.013 0.000 1.461 137 V CA 0.178 62.486 62.300 0.014 0.000 1.029 137 V CB 0.306 32.139 31.823 0.017 0.000 0.843 137 V HN 0.375 nan 8.190 nan 0.000 0.438 138 G N 1.200 110.008 108.800 0.013 0.000 2.255 138 G HA2 0.156 4.117 3.960 0.001 0.000 0.216 138 G HA3 0.156 4.117 3.960 0.001 0.000 0.216 138 G C -0.791 174.119 174.900 0.017 0.000 1.307 138 G CA -0.161 44.945 45.100 0.010 0.000 1.162 138 G HN 1.097 nan 8.290 nan 0.000 0.494 139 K N -1.182 119.229 120.400 0.018 0.000 2.575 139 K HA 0.722 5.042 4.320 0.001 0.000 0.279 139 K C -1.727 174.891 176.600 0.030 0.000 0.969 139 K CA -1.094 55.208 56.287 0.024 0.000 0.868 139 K CB 1.575 34.088 32.500 0.022 0.000 1.457 139 K HN 0.689 nan 8.250 nan 0.000 0.426 140 L N 2.260 123.498 121.223 0.025 0.000 2.353 140 L HA 0.624 4.965 4.340 0.001 0.000 0.270 140 L C 0.109 176.982 176.870 0.005 0.000 1.003 140 L CA -0.022 54.831 54.840 0.022 0.000 0.862 140 L CB 1.056 43.113 42.059 -0.003 0.000 1.221 140 L HN 1.164 nan 8.230 nan 0.000 0.430 141 G N 2.828 111.658 108.800 0.050 0.000 2.247 141 G HA2 -0.059 3.902 3.960 0.001 0.000 0.229 141 G HA3 -0.059 3.902 3.960 0.001 0.000 0.229 141 G C -0.229 174.694 174.900 0.037 0.000 1.345 141 G CA -0.166 44.941 45.100 0.012 0.000 1.100 141 G HN 0.561 nan 8.290 nan 0.000 0.473 142 I N -0.901 119.639 120.570 -0.050 0.000 3.947 142 I HA 0.552 4.722 4.170 0.001 0.000 0.327 142 I C 0.292 176.403 176.117 -0.010 0.000 1.519 142 I CA -0.440 60.790 61.300 -0.117 0.000 1.122 142 I CB 0.189 38.014 38.000 -0.291 0.000 1.146 142 I HN 0.269 nan 8.210 nan 0.000 0.442 143 I N 5.527 126.103 120.570 0.010 0.000 2.618 143 I HA 0.128 4.299 4.170 0.001 0.000 0.284 143 I C -1.794 174.238 176.117 -0.142 0.000 1.146 143 I CA -1.315 59.962 61.300 -0.037 0.000 1.425 143 I CB 0.521 38.563 38.000 0.070 0.000 1.383 143 I HN 0.043 nan 8.210 nan 0.000 0.562 144 P HA 0.036 nan 4.420 nan 0.000 0.275 144 P C 0.268 177.478 177.300 -0.150 0.000 1.276 144 P CA -0.260 62.695 63.100 -0.242 0.000 0.782 144 P CB 0.901 32.382 31.700 -0.365 0.000 0.851 145 M N 1.887 121.439 119.600 -0.080 0.000 2.549 145 M HA -0.088 4.392 4.480 0.001 0.000 0.260 145 M C 1.642 177.918 176.300 -0.040 0.000 1.076 145 M CA 1.135 56.409 55.300 -0.045 0.000 1.090 145 M CB -1.321 31.260 32.600 -0.031 0.000 1.418 145 M HN 0.320 nan 8.290 nan 0.000 0.486 146 E N 1.045 121.209 120.200 -0.059 0.000 2.204 146 E HA -0.105 4.245 4.350 0.001 0.000 0.195 146 E C 1.516 178.092 176.600 -0.040 0.000 0.990 146 E CA 0.953 57.322 56.400 -0.052 0.000 0.821 146 E CB -0.016 29.641 29.700 -0.071 0.000 0.750 146 E HN 0.401 nan 8.360 nan 0.000 0.477 147 V N -1.482 118.407 119.914 -0.041 0.000 3.514 147 V HA 0.345 4.465 4.120 0.001 0.000 0.301 147 V C 0.364 176.496 176.094 0.063 0.000 1.346 147 V CA -0.232 62.079 62.300 0.018 0.000 1.156 147 V CB -0.618 31.224 31.823 0.032 0.000 1.029 147 V HN -0.004 nan 8.190 nan 0.000 0.428 148 L N 1.446 122.692 121.223 0.038 0.000 2.371 148 L HA 0.738 5.078 4.340 0.001 0.000 0.262 148 L C -0.573 176.318 176.870 0.036 0.000 1.006 148 L CA -0.850 54.019 54.840 0.048 0.000 0.818 148 L CB 2.574 44.658 42.059 0.042 0.000 1.354 148 L HN 0.330 nan 8.230 nan 0.000 0.415 149 K N -0.014 120.411 120.400 0.040 0.000 2.512 149 K HA 0.502 4.822 4.320 0.001 0.000 0.263 149 K C -1.113 175.504 176.600 0.029 0.000 0.966 149 K CA -0.969 55.335 56.287 0.028 0.000 0.851 149 K CB 2.077 34.591 32.500 0.024 0.000 1.395 149 K HN 0.393 nan 8.250 nan 0.000 0.440 150 E N 0.263 120.475 120.200 0.021 0.000 2.465 150 E HA 0.248 4.599 4.350 0.001 0.000 0.260 150 E C -0.032 176.584 176.600 0.026 0.000 0.980 150 E CA 0.712 57.124 56.400 0.020 0.000 0.927 150 E CB 0.832 30.540 29.700 0.014 0.000 0.934 150 E HN 0.733 nan 8.360 nan 0.000 0.459 151 G N 0.522 109.338 108.800 0.027 0.000 2.500 151 G HA2 0.162 4.123 3.960 0.001 0.000 0.299 151 G HA3 0.162 4.123 3.960 0.001 0.000 0.299 151 G C -0.237 174.675 174.900 0.020 0.000 1.242 151 G CA -0.037 45.085 45.100 0.036 0.000 0.859 151 G HN 0.421 nan 8.290 nan 0.000 0.481 152 S N -1.232 114.483 115.700 0.025 0.000 2.578 152 S HA 0.388 4.859 4.470 0.001 0.000 0.231 152 S C 0.179 174.745 174.600 -0.056 0.000 0.994 152 S CA -0.042 58.153 58.200 -0.010 0.000 0.956 152 S CB 0.504 63.709 63.200 0.008 0.000 0.870 152 S HN 0.655 nan 8.310 nan 0.000 0.494 153 V N 2.444 122.326 119.914 -0.054 0.000 2.406 153 V HA 0.670 4.790 4.120 0.001 0.000 0.272 153 V C 0.911 176.883 176.094 -0.204 0.000 1.043 153 V CA -0.270 61.962 62.300 -0.112 0.000 0.915 153 V CB 0.779 32.560 31.823 -0.070 0.000 0.988 153 V HN 0.485 nan 8.190 nan 0.000 0.466 154 G N 5.172 113.732 108.800 -0.400 0.000 2.356 154 G HA2 0.656 4.617 3.960 0.001 0.000 0.298 154 G HA3 0.656 4.617 3.960 0.001 0.000 0.298 154 G C -0.648 173.988 174.900 -0.441 0.000 1.145 154 G CA -0.619 43.992 45.100 -0.815 0.000 0.850 154 G HN 0.584 nan 8.290 nan 0.000 0.487 155 M N 1.863 121.404 119.600 -0.100 0.000 2.393 155 M HA 0.503 4.983 4.480 0.001 0.000 0.316 155 M C -0.936 175.596 176.300 0.387 0.000 1.087 155 M CA -0.971 54.420 55.300 0.153 0.000 0.937 155 M CB 2.729 35.398 32.600 0.116 0.000 1.668 155 M HN 0.339 nan 8.290 nan 0.000 0.438 156 V N 1.861 121.998 119.914 0.372 0.000 2.686 156 V HA 0.863 4.984 4.120 0.001 0.000 0.306 156 V C -1.309 174.960 176.094 0.291 0.000 1.065 156 V CA 0.044 62.536 62.300 0.319 0.000 0.894 156 V CB 2.216 34.240 31.823 0.334 0.000 1.004 156 V HN 0.968 nan 8.190 nan 0.000 0.424 157 S N 4.840 120.643 115.700 0.172 0.000 2.625 157 S HA 0.654 5.124 4.470 0.001 0.000 0.271 157 S C -0.259 174.340 174.600 -0.002 0.000 1.161 157 S CA -0.246 58.048 58.200 0.157 0.000 0.820 157 S CB 1.900 65.161 63.200 0.100 0.000 1.137 157 S HN 1.014 nan 8.310 nan 0.000 0.470 158 R N 0.637 121.143 120.500 0.010 0.000 2.616 158 R HA 0.387 4.727 4.340 0.001 0.000 0.427 158 R C -0.077 176.204 176.300 -0.032 0.000 1.030 158 R CA -0.338 55.721 56.100 -0.068 0.000 1.133 158 R CB -0.006 30.229 30.300 -0.108 0.000 1.444 158 R HN 0.466 nan 8.270 nan 0.000 0.578 159 S N -1.389 114.295 115.700 -0.027 0.000 2.715 159 S HA 0.773 5.244 4.470 0.001 0.000 0.307 159 S C 0.520 175.043 174.600 -0.128 0.000 1.119 159 S CA -0.371 57.798 58.200 -0.050 0.000 0.937 159 S CB 1.857 65.044 63.200 -0.021 0.000 1.150 159 S HN 0.140 nan 8.310 nan 0.000 0.521 160 G N 0.421 109.125 108.800 -0.159 0.000 2.606 160 G HA2 0.224 4.184 3.960 0.001 0.000 0.213 160 G HA3 0.224 4.184 3.960 0.001 0.000 0.213 160 G C 1.030 175.594 174.900 -0.560 0.000 2.020 160 G CA 0.580 45.502 45.100 -0.295 0.000 0.814 160 G HN 0.697 nan 8.290 nan 0.000 0.685 161 T N 1.633 116.011 114.554 -0.294 0.000 2.620 161 T HA -0.255 4.095 4.350 0.001 0.000 0.267 161 T C 2.335 176.935 174.700 -0.166 0.000 1.044 161 T CA 1.759 63.757 62.100 -0.171 0.000 1.161 161 T CB -0.491 68.382 68.868 0.008 0.000 0.862 161 T HN 0.158 nan 8.240 nan 0.000 0.438 162 L N 1.144 122.304 121.223 -0.105 0.000 2.051 162 L HA -0.175 4.165 4.340 0.001 0.000 0.214 162 L C 2.430 179.268 176.870 -0.053 0.000 1.076 162 L CA 2.065 56.887 54.840 -0.031 0.000 0.758 162 L CB -1.304 40.770 42.059 0.024 0.000 0.890 162 L HN 0.238 nan 8.230 nan 0.000 0.433 163 T N -1.107 113.347 114.554 -0.167 0.000 2.788 163 T HA -0.185 4.166 4.350 0.001 0.000 0.268 163 T C 1.630 176.350 174.700 0.033 0.000 1.044 163 T CA 1.839 63.876 62.100 -0.105 0.000 1.139 163 T CB -0.431 68.327 68.868 -0.185 0.000 0.867 163 T HN 0.375 nan 8.240 nan 0.000 0.454 164 Y N 1.338 121.678 120.300 0.065 0.000 2.263 164 Y HA 0.106 4.657 4.550 0.001 0.000 0.292 164 Y C 2.479 178.434 175.900 0.090 0.000 1.130 164 Y CA -0.195 57.946 58.100 0.068 0.000 1.179 164 Y CB -0.879 37.613 38.460 0.053 0.000 0.998 164 Y HN 0.337 nan 8.280 nan 0.000 0.532 165 E N 0.722 121.046 120.200 0.206 0.000 2.058 165 E HA -0.193 4.158 4.350 0.001 0.000 0.194 165 E C 2.042 178.712 176.600 0.116 0.000 0.997 165 E CA 1.646 58.144 56.400 0.164 0.000 0.801 165 E CB -0.335 29.420 29.700 0.091 0.000 0.746 165 E HN 0.454 nan 8.360 nan 0.000 0.450 166 I N 0.997 121.599 120.570 0.054 0.000 2.226 166 I HA -0.252 3.918 4.170 0.001 0.000 0.245 166 I C 2.631 178.784 176.117 0.061 0.000 1.100 166 I CA 1.022 62.321 61.300 -0.001 0.000 1.374 166 I CB -0.344 37.630 38.000 -0.043 0.000 1.057 166 I HN 0.205 nan 8.210 nan 0.000 0.413 167 A N -0.215 122.681 122.820 0.127 0.000 1.940 167 A HA -0.304 4.016 4.320 0.001 0.000 0.219 167 A C 2.279 179.969 177.584 0.177 0.000 1.176 167 A CA 1.915 54.041 52.037 0.148 0.000 0.631 167 A CB -1.192 17.922 19.000 0.190 0.000 0.814 167 A HN 0.578 nan 8.150 nan 0.000 0.446 168 H N -0.986 118.131 119.070 0.078 0.000 2.321 168 H HA -0.150 4.407 4.556 0.001 0.000 0.300 168 H C 2.030 177.387 175.328 0.047 0.000 1.087 168 H CA 1.426 57.509 56.048 0.059 0.000 1.319 168 H CB 0.104 29.902 29.762 0.060 0.000 1.379 168 H HN 0.411 nan 8.280 nan 0.000 0.501 169 Q N 0.654 120.420 119.800 -0.056 0.000 2.124 169 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 169 Q C 2.603 178.597 176.000 -0.011 0.000 0.977 169 Q CA 0.922 56.648 55.803 -0.129 0.000 0.850 169 Q CB -0.183 28.494 28.738 -0.101 0.000 0.901 169 Q HN 0.632 nan 8.270 nan 0.000 0.429 170 I N 0.676 121.278 120.570 0.053 0.000 2.202 170 I HA -0.267 3.903 4.170 0.001 0.000 0.242 170 I C 2.547 178.776 176.117 0.186 0.000 1.091 170 I CA 1.175 62.556 61.300 0.136 0.000 1.368 170 I CB -0.238 37.823 38.000 0.102 0.000 1.058 170 I HN 0.187 nan 8.210 nan 0.000 0.410 171 K N 1.559 122.037 120.400 0.129 0.000 2.057 171 K HA -0.237 4.083 4.320 0.001 0.000 0.206 171 K C 2.216 178.850 176.600 0.055 0.000 1.050 171 K CA 1.494 57.844 56.287 0.105 0.000 0.935 171 K CB -0.027 32.545 32.500 0.120 0.000 0.715 171 K HN 0.054 nan 8.250 nan 0.000 0.439 172 K N 0.039 120.459 120.400 0.033 0.000 2.209 172 K HA -0.083 4.237 4.320 0.001 0.000 0.204 172 K C 1.532 178.112 176.600 -0.033 0.000 1.048 172 K CA 1.213 57.488 56.287 -0.019 0.000 0.940 172 K CB -0.080 32.344 32.500 -0.126 0.000 0.729 172 K HN 0.237 nan 8.250 nan 0.000 0.451 173 A N -0.224 122.597 122.820 0.001 0.000 2.238 173 A HA 0.212 4.533 4.320 0.001 0.000 0.208 173 A C 1.311 178.759 177.584 -0.228 0.000 1.177 173 A CA 0.768 52.802 52.037 -0.005 0.000 0.804 173 A CB -0.265 18.852 19.000 0.195 0.000 0.823 173 A HN 0.541 nan 8.150 nan 0.000 0.482 174 G N -2.314 106.352 108.800 -0.225 0.000 2.163 174 G HA2 -0.193 3.767 3.960 0.001 0.000 0.213 174 G HA3 -0.193 3.767 3.960 0.001 0.000 0.213 174 G C -0.122 174.471 174.900 -0.510 0.000 0.991 174 G CA -0.014 44.854 45.100 -0.387 0.000 0.653 174 G HN 0.306 nan 8.290 nan 0.000 0.518 175 F N 0.924 120.870 119.950 -0.006 0.000 2.425 175 F HA 0.701 5.228 4.527 0.000 0.000 0.331 175 F C 1.049 176.848 175.800 -0.002 0.000 1.085 175 F CA -0.106 57.890 58.000 -0.007 0.000 1.028 175 F CB 1.711 40.704 39.000 -0.011 0.000 1.177 175 F HN 0.199 nan 8.300 nan 0.000 0.487 176 G N 0.576 109.484 108.800 0.180 0.000 2.471 176 G HA2 0.616 4.576 3.960 0.001 0.000 0.332 176 G HA3 0.616 4.576 3.960 0.001 0.000 0.332 176 G C -1.620 173.328 174.900 0.080 0.000 1.176 176 G CA -0.731 44.428 45.100 0.098 0.000 0.949 176 G HN 0.481 nan 8.290 nan 0.000 0.488 177 V N 0.368 120.311 119.914 0.048 0.000 2.581 177 V HA 0.338 4.458 4.120 0.001 0.000 0.303 177 V C 1.111 177.206 176.094 0.002 0.000 1.041 177 V CA 0.132 62.443 62.300 0.018 0.000 0.907 177 V CB 1.637 33.480 31.823 0.034 0.000 0.994 177 V HN 0.998 nan 8.190 nan 0.000 0.442 178 S N 2.944 118.621 115.700 -0.039 0.000 2.339 178 S HA 0.103 4.573 4.470 0.001 0.000 0.213 178 S C 0.658 175.262 174.600 0.006 0.000 1.033 178 S CA 0.294 58.476 58.200 -0.029 0.000 0.950 178 S CB 0.162 63.316 63.200 -0.076 0.000 0.893 178 S HN 0.662 nan 8.310 nan 0.000 0.492 179 T N 0.685 115.237 114.554 -0.004 0.000 2.952 179 T HA 0.532 4.882 4.350 0.001 0.000 0.305 179 T C -1.481 173.309 174.700 0.151 0.000 1.064 179 T CA -0.537 61.631 62.100 0.113 0.000 1.008 179 T CB 1.729 70.754 68.868 0.261 0.000 1.078 179 T HN 0.544 nan 8.240 nan 0.000 0.459 180 C N 4.388 123.785 119.300 0.162 0.000 2.345 180 C HA 0.866 5.327 4.460 0.001 0.000 0.323 180 C C -0.762 174.338 174.990 0.183 0.000 1.276 180 C CA -0.143 58.985 59.018 0.183 0.000 1.543 180 C CB -0.869 26.956 27.740 0.142 0.000 2.211 180 C HN 0.733 nan 8.230 nan 0.000 0.493 181 V N 5.526 125.560 119.914 0.201 0.000 2.588 181 V HA 0.734 4.854 4.120 0.001 0.000 0.304 181 V C 0.672 176.796 176.094 0.050 0.000 1.042 181 V CA -0.167 62.191 62.300 0.096 0.000 0.877 181 V CB 1.792 33.630 31.823 0.026 0.000 0.996 181 V HN 1.101 nan 8.190 nan 0.000 0.425 182 G N 3.115 111.921 108.800 0.010 0.000 2.370 182 G HA2 0.538 4.499 3.960 0.001 0.000 0.317 182 G HA3 0.538 4.499 3.960 0.001 0.000 0.317 182 G C 0.614 175.464 174.900 -0.083 0.000 1.162 182 G CA -0.520 44.563 45.100 -0.028 0.000 0.922 182 G HN 0.966 nan 8.290 nan 0.000 0.454 183 I N 0.969 121.449 120.570 -0.150 0.000 3.428 183 I HA 0.426 4.597 4.170 0.001 0.000 0.286 183 I C 0.897 176.928 176.117 -0.144 0.000 1.287 183 I CA 0.366 61.553 61.300 -0.188 0.000 1.396 183 I CB -0.372 37.431 38.000 -0.329 0.000 1.062 183 I HN 0.738 nan 8.210 nan 0.000 0.471 184 G N 0.524 109.256 108.800 -0.114 0.000 2.650 184 G HA2 0.001 3.962 3.960 0.001 0.000 0.686 184 G HA3 0.001 3.962 3.960 0.001 0.000 0.686 184 G C 0.128 174.979 174.900 -0.081 0.000 1.205 184 G CA -0.535 44.515 45.100 -0.084 0.000 0.781 184 G HN 0.433 nan 8.290 nan 0.000 0.648 185 G N -0.065 108.699 108.800 -0.059 0.000 3.277 185 G HA2 0.441 4.401 3.960 0.001 0.000 0.243 185 G HA3 0.441 4.401 3.960 0.001 0.000 0.243 185 G C 0.115 174.994 174.900 -0.035 0.000 1.107 185 G CA 0.623 45.696 45.100 -0.045 0.000 0.771 185 G HN 0.675 nan 8.290 nan 0.000 0.544 186 D N 0.595 120.972 120.400 -0.039 0.000 2.354 186 D HA 0.251 4.891 4.640 0.001 0.000 0.247 186 D C -0.783 175.496 176.300 -0.035 0.000 1.138 186 D CA -1.810 52.172 54.000 -0.029 0.000 0.958 186 D CB 1.732 42.515 40.800 -0.028 0.000 1.144 186 D HN -0.069 nan 8.370 nan 0.000 0.458 187 P HA -0.036 nan 4.420 nan 0.000 0.218 187 P C 0.099 177.370 177.300 -0.049 0.000 1.149 187 P CA 0.901 63.982 63.100 -0.031 0.000 0.817 187 P CB 0.590 32.277 31.700 -0.021 0.000 0.785 188 I N 0.994 121.524 120.570 -0.066 0.000 2.389 188 I HA 0.239 4.410 4.170 0.001 0.000 0.288 188 I C 0.514 176.573 176.117 -0.097 0.000 0.999 188 I CA -1.291 59.954 61.300 -0.091 0.000 1.129 188 I CB 1.603 39.527 38.000 -0.127 0.000 1.288 188 I HN -0.211 nan 8.210 nan 0.000 0.444 189 V N 2.965 122.826 119.914 -0.088 0.000 3.105 189 V HA 0.979 5.099 4.120 0.001 0.000 0.311 189 V C 0.357 176.412 176.094 -0.066 0.000 1.287 189 V CA -0.306 61.952 62.300 -0.070 0.000 1.066 189 V CB 1.185 32.961 31.823 -0.078 0.000 1.105 189 V HN 0.669 nan 8.190 nan 0.000 0.462 190 G N -0.296 108.479 108.800 -0.041 0.000 2.672 190 G HA2 0.333 4.294 3.960 0.001 0.000 0.200 190 G HA3 0.333 4.294 3.960 0.001 0.000 0.200 190 G C -0.002 174.848 174.900 -0.082 0.000 1.819 190 G CA -0.307 44.768 45.100 -0.042 0.000 0.902 190 G HN 0.615 nan 8.290 nan 0.000 0.512 191 L N 1.511 122.675 121.223 -0.098 0.000 2.485 191 L HA 0.278 4.619 4.340 0.001 0.000 0.275 191 L C 0.855 177.626 176.870 -0.165 0.000 1.207 191 L CA 0.380 55.141 54.840 -0.132 0.000 0.855 191 L CB 0.611 42.583 42.059 -0.146 0.000 1.114 191 L HN 0.262 nan 8.230 nan 0.000 0.485 192 R N 1.942 122.340 120.500 -0.170 0.000 2.944 192 R HA 0.237 4.578 4.340 0.001 0.000 0.233 192 R C 0.898 177.082 176.300 -0.192 0.000 1.346 192 R CA -0.755 55.227 56.100 -0.196 0.000 1.082 192 R CB -0.085 30.146 30.300 -0.115 0.000 1.434 192 R HN 0.422 nan 8.270 nan 0.000 0.510 193 Y N 1.324 121.558 120.300 -0.109 0.000 2.114 193 Y HA -0.255 4.295 4.550 0.001 0.000 0.282 193 Y C 2.511 178.302 175.900 -0.183 0.000 1.165 193 Y CA 2.005 60.038 58.100 -0.112 0.000 1.148 193 Y CB -0.305 38.123 38.460 -0.053 0.000 0.972 193 Y HN 0.526 nan 8.280 nan 0.000 0.504 194 K N 0.558 120.932 120.400 -0.043 0.000 2.044 194 K HA -0.272 4.048 4.320 0.001 0.000 0.210 194 K C 1.738 178.042 176.600 -0.494 0.000 1.049 194 K CA 2.198 58.292 56.287 -0.321 0.000 0.927 194 K CB -0.129 32.200 32.500 -0.284 0.000 0.713 194 K HN 0.331 nan 8.250 nan 0.000 0.443 195 E N 0.068 120.073 120.200 -0.324 0.000 2.110 195 E HA -0.141 4.209 4.350 0.001 0.000 0.193 195 E C 1.943 178.352 176.600 -0.319 0.000 0.988 195 E CA 1.317 57.533 56.400 -0.307 0.000 0.804 195 E CB 0.022 29.593 29.700 -0.215 0.000 0.745 195 E HN 0.087 nan 8.360 nan 0.000 0.458 196 V N 0.903 120.620 119.914 -0.328 0.000 2.358 196 V HA -0.217 3.903 4.120 0.001 0.000 0.246 196 V C 2.179 177.920 176.094 -0.588 0.000 1.047 196 V CA 1.367 63.369 62.300 -0.495 0.000 1.035 196 V CB -0.435 31.096 31.823 -0.486 0.000 0.658 196 V HN 0.248 nan 8.190 nan 0.000 0.452 197 L N 0.067 121.111 121.223 -0.299 0.000 2.083 197 L HA -0.193 4.147 4.340 0.001 0.000 0.209 197 L C 2.418 179.348 176.870 0.100 0.000 1.083 197 L CA 1.844 56.682 54.840 -0.004 0.000 0.752 197 L CB -0.646 41.520 42.059 0.177 0.000 0.899 197 L HN 0.372 nan 8.230 nan 0.000 0.433 198 D N 0.350 120.642 120.400 -0.181 0.000 2.117 198 D HA -0.166 4.474 4.640 0.001 0.000 0.197 198 D C 2.287 178.617 176.300 0.050 0.000 0.987 198 D CA 1.288 55.289 54.000 0.003 0.000 0.829 198 D CB -0.014 40.623 40.800 -0.272 0.000 0.961 198 D HN 0.193 nan 8.370 nan 0.000 0.460 199 L N -0.548 120.627 121.223 -0.080 0.000 2.083 199 L HA -0.150 4.190 4.340 0.001 0.000 0.209 199 L C 2.338 179.285 176.870 0.128 0.000 1.083 199 L CA 0.576 55.396 54.840 -0.033 0.000 0.752 199 L CB -0.416 41.558 42.059 -0.141 0.000 0.899 199 L HN 0.047 nan 8.230 nan 0.000 0.433 200 F N 0.243 120.226 119.950 0.055 0.000 2.186 200 F HA -0.145 4.382 4.527 0.000 0.000 0.299 200 F C 2.674 178.518 175.800 0.073 0.000 1.090 200 F CA 0.771 58.809 58.000 0.063 0.000 1.307 200 F CB -0.686 38.357 39.000 0.072 0.000 1.019 200 F HN 0.090 nan 8.300 nan 0.000 0.489 201 E N 0.405 120.784 120.200 0.298 0.000 2.153 201 E HA -0.177 4.174 4.350 0.001 0.000 0.194 201 E C 1.618 178.304 176.600 0.143 0.000 0.988 201 E CA 1.015 57.537 56.400 0.203 0.000 0.811 201 E CB -0.206 29.630 29.700 0.226 0.000 0.746 201 E HN 0.411 nan 8.360 nan 0.000 0.466 202 K N 0.740 121.223 120.400 0.139 0.000 2.387 202 K HA 0.022 4.342 4.320 0.001 0.000 0.198 202 K C 0.013 176.669 176.600 0.092 0.000 1.022 202 K CA -0.114 56.231 56.287 0.097 0.000 1.128 202 K CB 0.396 32.943 32.500 0.078 0.000 0.853 202 K HN -0.103 nan 8.250 nan 0.000 0.523 203 D N 1.146 121.620 120.400 0.122 0.000 2.396 203 D HA 0.038 4.678 4.640 0.001 0.000 0.225 203 D C 0.241 176.586 176.300 0.074 0.000 1.121 203 D CA -0.240 53.825 54.000 0.109 0.000 0.853 203 D CB 1.020 41.922 40.800 0.170 0.000 1.043 203 D HN -0.094 nan 8.370 nan 0.000 0.500 204 D N 2.623 123.055 120.400 0.053 0.000 2.265 204 D HA -0.138 4.503 4.640 0.001 0.000 0.208 204 D C 1.237 177.553 176.300 0.027 0.000 0.977 204 D CA 0.778 54.800 54.000 0.037 0.000 0.871 204 D CB 0.380 41.198 40.800 0.030 0.000 0.925 204 D HN 0.559 nan 8.370 nan 0.000 0.485 205 E N -0.014 120.203 120.200 0.028 0.000 2.274 205 E HA -0.019 4.331 4.350 0.001 0.000 0.194 205 E C 0.347 176.941 176.600 -0.009 0.000 0.996 205 E CA 0.513 56.922 56.400 0.014 0.000 0.840 205 E CB -0.012 29.700 29.700 0.019 0.000 0.772 205 E HN 0.161 nan 8.360 nan 0.000 0.491 206 T N 1.312 115.856 114.554 -0.017 0.000 2.744 206 T HA 0.224 4.574 4.350 0.001 0.000 0.291 206 T C 0.813 175.490 174.700 -0.039 0.000 0.957 206 T CA -0.219 61.836 62.100 -0.075 0.000 1.002 206 T CB 1.359 70.138 68.868 -0.148 0.000 0.919 206 T HN 0.013 nan 8.240 nan 0.000 0.468 207 E N 1.359 121.531 120.200 -0.046 0.000 2.372 207 E HA 0.383 4.733 4.350 0.001 0.000 0.201 207 E C 0.532 177.118 176.600 -0.023 0.000 0.938 207 E CA -0.162 56.227 56.400 -0.018 0.000 0.944 207 E CB 0.705 30.403 29.700 -0.003 0.000 0.937 207 E HN 0.664 nan 8.360 nan 0.000 0.495 208 A N 0.855 123.639 122.820 -0.059 0.000 2.572 208 A HA 0.661 4.981 4.320 0.001 0.000 0.295 208 A C -1.475 176.049 177.584 -0.100 0.000 1.072 208 A CA -0.615 51.391 52.037 -0.051 0.000 0.691 208 A CB 1.153 20.120 19.000 -0.055 0.000 1.291 208 A HN 0.039 nan 8.150 nan 0.000 0.404 209 I N 0.592 121.131 120.570 -0.052 0.000 2.509 209 I HA 0.509 4.679 4.170 0.001 0.000 0.293 209 I C -0.660 175.460 176.117 0.006 0.000 1.020 209 I CA -0.642 60.629 61.300 -0.048 0.000 1.088 209 I CB 2.232 40.280 38.000 0.079 0.000 1.267 209 I HN 0.294 nan 8.210 nan 0.000 0.430 210 V N 6.472 126.395 119.914 0.015 0.000 2.334 210 V HA 0.433 4.553 4.120 0.001 0.000 0.281 210 V C -0.152 176.013 176.094 0.119 0.000 1.016 210 V CA -0.534 61.796 62.300 0.051 0.000 0.832 210 V CB 1.416 33.253 31.823 0.023 0.000 0.999 210 V HN 0.713 nan 8.190 nan 0.000 0.439 211 M N 6.923 126.590 119.600 0.112 0.000 2.088 211 M HA 0.606 5.087 4.480 0.001 0.000 0.346 211 M C -1.353 175.011 176.300 0.106 0.000 1.111 211 M CA -0.290 55.079 55.300 0.115 0.000 1.017 211 M CB 0.803 33.409 32.600 0.010 0.000 1.568 211 M HN 0.522 nan 8.290 nan 0.000 0.445 212 I N 4.825 125.501 120.570 0.176 0.000 2.354 212 I HA 0.636 4.807 4.170 0.001 0.000 0.292 212 I C 0.426 176.653 176.117 0.183 0.000 0.989 212 I CA -0.413 61.004 61.300 0.195 0.000 1.188 212 I CB 1.699 39.823 38.000 0.207 0.000 1.342 212 I HN 0.837 nan 8.210 nan 0.000 0.457 213 G N 4.737 113.591 108.800 0.090 0.000 3.176 213 G HA2 0.865 4.825 3.960 0.001 0.000 0.272 213 G HA3 0.865 4.825 3.960 0.001 0.000 0.272 213 G C -1.335 173.580 174.900 0.025 0.000 1.349 213 G CA -0.374 44.773 45.100 0.078 0.000 0.953 213 G HN 0.626 nan 8.290 nan 0.000 0.559 214 E N -1.705 118.501 120.200 0.010 0.000 2.442 214 E HA 0.368 4.718 4.350 0.001 0.000 0.278 214 E C -0.452 176.138 176.600 -0.018 0.000 1.082 214 E CA -0.998 55.392 56.400 -0.017 0.000 0.861 214 E CB 1.209 30.919 29.700 0.017 0.000 1.462 214 E HN 0.757 nan 8.360 nan 0.000 0.458 215 I N -1.081 119.475 120.570 -0.023 0.000 2.938 215 I HA 0.580 4.750 4.170 0.001 0.000 0.285 215 I C 0.637 176.753 176.117 -0.001 0.000 1.182 215 I CA 0.496 61.786 61.300 -0.018 0.000 1.388 215 I CB -0.055 37.934 38.000 -0.018 0.000 1.390 215 I HN 0.863 nan 8.210 nan 0.000 0.600 216 G N 2.065 110.865 108.800 -0.001 0.000 2.785 216 G HA2 0.429 4.390 3.960 0.001 0.000 0.686 216 G HA3 0.429 4.390 3.960 0.001 0.000 0.686 216 G C -0.024 174.885 174.900 0.014 0.000 1.155 216 G CA -0.248 44.855 45.100 0.006 0.000 0.760 216 G HN 2.481 nan 8.290 nan 0.000 0.624 217 G N -0.302 108.505 108.800 0.012 0.000 2.782 217 G HA2 0.482 4.443 3.960 0.001 0.000 0.228 217 G HA3 0.482 4.443 3.960 0.001 0.000 0.228 217 G C 1.084 175.996 174.900 0.020 0.000 1.372 217 G CA 0.918 46.029 45.100 0.018 0.000 0.862 217 G HN 2.623 nan 8.290 nan 0.000 0.547 218 G N -1.430 107.386 108.800 0.027 0.000 4.110 218 G HA2 0.676 4.636 3.960 0.001 0.000 0.292 218 G HA3 0.676 4.636 3.960 0.001 0.000 0.292 218 G C 1.211 176.140 174.900 0.047 0.000 1.020 218 G CA 1.717 46.831 45.100 0.024 0.000 0.808 218 G HN 1.814 nan 8.290 nan 0.000 0.474 219 A N 1.133 124.008 122.820 0.092 0.000 1.902 219 A HA 0.012 4.332 4.320 0.001 0.000 0.217 219 A C 2.058 179.750 177.584 0.179 0.000 1.181 219 A CA 2.012 54.160 52.037 0.185 0.000 0.623 219 A CB -0.130 19.040 19.000 0.283 0.000 0.818 219 A HN 0.312 nan 8.150 nan 0.000 0.443 220 E N 0.017 120.243 120.200 0.043 0.000 2.106 220 E HA -0.126 4.224 4.350 0.001 0.000 0.192 220 E C 1.911 178.455 176.600 -0.094 0.000 0.984 220 E CA 1.450 57.741 56.400 -0.182 0.000 0.806 220 E CB -0.241 29.338 29.700 -0.202 0.000 0.750 220 E HN 0.702 nan 8.360 nan 0.000 0.458 221 E N 0.486 120.665 120.200 -0.036 0.000 2.110 221 E HA -0.153 4.197 4.350 0.001 0.000 0.193 221 E C 1.847 178.445 176.600 -0.003 0.000 0.988 221 E CA 0.893 57.279 56.400 -0.023 0.000 0.804 221 E CB 0.015 29.708 29.700 -0.012 0.000 0.745 221 E HN 0.106 nan 8.360 nan 0.000 0.458 222 E N -0.106 120.104 120.200 0.017 0.000 2.152 222 E HA -0.036 4.315 4.350 0.001 0.000 0.192 222 E C 1.864 178.492 176.600 0.046 0.000 0.983 222 E CA 0.918 57.337 56.400 0.031 0.000 0.818 222 E CB -0.046 29.676 29.700 0.037 0.000 0.758 222 E HN 0.249 nan 8.360 nan 0.000 0.467 223 A N 0.803 123.648 122.820 0.042 0.000 2.067 223 A HA 0.074 4.395 4.320 0.001 0.000 0.217 223 A C 2.329 179.957 177.584 0.074 0.000 1.156 223 A CA 1.272 53.347 52.037 0.065 0.000 0.683 223 A CB -0.272 18.743 19.000 0.025 0.000 0.808 223 A HN 0.230 nan 8.150 nan 0.000 0.455 224 A N 0.798 123.626 122.820 0.013 0.000 1.940 224 A HA -0.195 4.125 4.320 0.001 0.000 0.219 224 A C 2.048 179.645 177.584 0.022 0.000 1.176 224 A CA 1.806 53.842 52.037 -0.002 0.000 0.631 224 A CB -0.351 18.633 19.000 -0.027 0.000 0.814 224 A HN 0.452 nan 8.150 nan 0.000 0.446 225 K N -1.103 119.326 120.400 0.048 0.000 2.063 225 K HA -0.153 4.168 4.320 0.001 0.000 0.208 225 K C 1.775 178.420 176.600 0.076 0.000 1.048 225 K CA 1.489 57.806 56.287 0.050 0.000 0.928 225 K CB -0.739 31.799 32.500 0.063 0.000 0.713 225 K HN 0.556 nan 8.250 nan 0.000 0.442 226 F N 2.030 121.968 119.950 -0.020 0.000 2.206 226 F HA -0.003 4.525 4.527 0.000 0.000 0.298 226 F C 2.103 177.890 175.800 -0.021 0.000 1.090 226 F CA 0.666 58.657 58.000 -0.015 0.000 1.323 226 F CB -0.143 38.853 39.000 -0.006 0.000 1.028 226 F HN -0.161 nan 8.300 nan 0.000 0.492 227 I N 0.404 120.996 120.570 0.037 0.000 2.335 227 I HA -0.302 3.868 4.170 0.001 0.000 0.251 227 I C 2.107 178.130 176.117 -0.157 0.000 1.129 227 I CA 1.482 62.744 61.300 -0.063 0.000 1.402 227 I CB -0.558 37.429 38.000 -0.021 0.000 1.069 227 I HN 0.231 nan 8.210 nan 0.000 0.424 228 E N 0.792 120.913 120.200 -0.131 0.000 2.171 228 E HA -0.219 4.131 4.350 0.001 0.000 0.197 228 E C 1.428 177.930 176.600 -0.164 0.000 0.997 228 E CA 0.929 57.253 56.400 -0.126 0.000 0.810 228 E CB 0.023 29.671 29.700 -0.086 0.000 0.738 228 E HN 0.376 nan 8.360 nan 0.000 0.467 229 K N -0.246 120.002 120.400 -0.252 0.000 2.358 229 K HA 0.219 4.539 4.320 0.001 0.000 0.197 229 K C 0.578 176.996 176.600 -0.304 0.000 1.025 229 K CA 0.017 56.149 56.287 -0.258 0.000 1.104 229 K CB 0.308 32.651 32.500 -0.261 0.000 0.855 229 K HN 0.142 nan 8.250 nan 0.000 0.531 230 M N 0.945 120.341 119.600 -0.339 0.000 2.243 230 M HA 0.023 4.504 4.480 0.001 0.000 0.341 230 M C 1.694 177.915 176.300 -0.131 0.000 1.130 230 M CA 0.358 55.505 55.300 -0.255 0.000 1.162 230 M CB 0.884 33.375 32.600 -0.183 0.000 1.497 230 M HN 0.052 nan 8.290 nan 0.000 0.456 231 K N 3.308 123.662 120.400 -0.077 0.000 2.166 231 K HA 0.108 4.429 4.320 0.001 0.000 0.201 231 K C 0.682 177.272 176.600 -0.016 0.000 1.052 231 K CA 1.023 57.286 56.287 -0.040 0.000 0.969 231 K CB -0.181 32.307 32.500 -0.020 0.000 0.761 231 K HN 0.650 nan 8.250 nan 0.000 0.459 232 K N 1.596 121.997 120.400 0.002 0.000 2.270 232 K HA 0.245 4.566 4.320 0.001 0.000 0.276 232 K C -2.574 174.031 176.600 0.009 0.000 1.023 232 K CA -2.013 54.286 56.287 0.020 0.000 0.955 232 K CB 1.055 33.581 32.500 0.043 0.000 0.975 232 K HN 0.070 nan 8.250 nan 0.000 0.471 233 P HA 0.035 nan 4.420 nan 0.000 0.271 233 P C -1.037 176.275 177.300 0.019 0.000 1.216 233 P CA -0.255 62.871 63.100 0.044 0.000 0.771 233 P CB 0.654 32.457 31.700 0.171 0.000 0.864 234 V N 5.299 125.177 119.914 -0.060 0.000 2.487 234 V HA 0.378 4.498 4.120 0.001 0.000 0.298 234 V C 0.228 176.320 176.094 -0.004 0.000 1.028 234 V CA -0.515 61.770 62.300 -0.024 0.000 0.860 234 V CB 1.579 33.379 31.823 -0.038 0.000 0.991 234 V HN 0.411 nan 8.190 nan 0.000 0.427 235 I N 3.802 124.409 120.570 0.061 0.000 2.336 235 I HA 0.631 4.801 4.170 0.001 0.000 0.292 235 I C 0.772 176.929 176.117 0.067 0.000 0.991 235 I CA -0.123 61.235 61.300 0.096 0.000 1.227 235 I CB 1.726 39.773 38.000 0.078 0.000 1.366 235 I HN 0.724 nan 8.210 nan 0.000 0.466 236 G N 5.107 113.946 108.800 0.065 0.000 2.415 236 G HA2 0.526 4.487 3.960 0.001 0.000 0.327 236 G HA3 0.526 4.487 3.960 0.001 0.000 0.327 236 G C -1.936 173.028 174.900 0.107 0.000 1.182 236 G CA -0.300 44.828 45.100 0.046 0.000 0.924 236 G HN 0.465 nan 8.290 nan 0.000 0.470 237 Y N 2.921 123.214 120.300 -0.012 0.000 2.386 237 Y HA 0.593 5.144 4.550 0.000 0.000 0.334 237 Y C -1.199 174.698 175.900 -0.006 0.000 1.002 237 Y CA -1.557 56.542 58.100 -0.002 0.000 1.068 237 Y CB 1.538 40.004 38.460 0.009 0.000 1.203 237 Y HN 0.336 nan 8.280 nan 0.000 0.443 238 I N 5.977 126.060 120.570 -0.813 0.000 2.389 238 I HA 0.537 4.707 4.170 0.001 0.000 0.288 238 I C 0.258 175.927 176.117 -0.748 0.000 0.999 238 I CA -0.783 60.186 61.300 -0.551 0.000 1.129 238 I CB 0.850 38.671 38.000 -0.299 0.000 1.288 238 I HN 0.818 nan 8.210 nan 0.000 0.444 239 A N 3.962 126.550 122.820 -0.385 0.000 2.332 239 A HA 0.638 4.958 4.320 0.001 0.000 0.258 239 A C 1.077 178.603 177.584 -0.096 0.000 1.087 239 A CA 0.423 52.370 52.037 -0.151 0.000 0.802 239 A CB 0.324 19.370 19.000 0.078 0.000 1.042 239 A HN 1.414 nan 8.150 nan 0.000 0.489 240 G N -0.024 108.756 108.800 -0.033 0.000 2.132 240 G HA2 -0.204 3.756 3.960 0.001 0.000 0.234 240 G HA3 -0.204 3.756 3.960 0.001 0.000 0.234 240 G C 0.214 175.093 174.900 -0.034 0.000 0.989 240 G CA 0.490 45.578 45.100 -0.021 0.000 0.676 240 G HN 0.942 nan 8.290 nan 0.000 0.522 262 T N -0.558 113.984 114.554 -0.019 0.000 2.849 262 T HA 0.642 4.992 4.350 0.001 0.000 0.284 262 T C 1.792 176.470 174.700 -0.037 0.000 1.004 262 T CA 0.789 62.875 62.100 -0.024 0.000 1.021 262 T CB 1.820 70.675 68.868 -0.021 0.000 1.013 262 T HN 0.871 nan 8.240 nan 0.000 0.527 263 A N 0.769 123.562 122.820 -0.046 0.000 1.908 263 A HA -0.074 4.246 4.320 0.001 0.000 0.218 263 A C 2.242 179.786 177.584 -0.067 0.000 1.181 263 A CA 1.711 53.706 52.037 -0.070 0.000 0.627 263 A CB -1.095 17.856 19.000 -0.081 0.000 0.818 263 A HN 0.883 nan 8.150 nan 0.000 0.445 264 E N -0.333 119.839 120.200 -0.048 0.000 2.077 264 E HA -0.116 4.235 4.350 0.001 0.000 0.193 264 E C 2.334 178.912 176.600 -0.037 0.000 0.989 264 E CA 1.263 57.639 56.400 -0.040 0.000 0.800 264 E CB -0.453 29.231 29.700 -0.028 0.000 0.746 264 E HN 0.556 nan 8.360 nan 0.000 0.452 265 S N -0.101 115.578 115.700 -0.034 0.000 2.382 265 S HA -0.179 4.291 4.470 0.001 0.000 0.228 265 S C 1.669 176.245 174.600 -0.039 0.000 1.027 265 S CA 1.398 59.580 58.200 -0.031 0.000 0.991 265 S CB -0.020 63.165 63.200 -0.025 0.000 0.823 265 S HN 0.141 nan 8.310 nan 0.000 0.469 266 K N 0.152 120.522 120.400 -0.050 0.000 2.103 266 K HA 0.092 4.412 4.320 0.001 0.000 0.204 266 K C 2.282 178.840 176.600 -0.071 0.000 1.052 266 K CA 1.361 57.609 56.287 -0.064 0.000 0.945 266 K CB -0.224 32.230 32.500 -0.077 0.000 0.722 266 K HN 0.403 nan 8.250 nan 0.000 0.443 267 M N 0.901 120.459 119.600 -0.070 0.000 2.175 267 M HA -0.148 4.333 4.480 0.001 0.000 0.264 267 M C 1.896 178.169 176.300 -0.045 0.000 1.063 267 M CA 1.420 56.683 55.300 -0.063 0.000 1.119 267 M CB -0.027 32.536 32.600 -0.061 0.000 1.377 267 M HN -0.028 nan 8.290 nan 0.000 0.415 268 K N 0.340 120.717 120.400 -0.038 0.000 2.026 268 K HA -0.059 4.261 4.320 0.001 0.000 0.208 268 K C 2.102 178.682 176.600 -0.033 0.000 1.048 268 K CA 1.661 57.931 56.287 -0.029 0.000 0.929 268 K CB -0.632 31.853 32.500 -0.025 0.000 0.713 268 K HN 0.316 nan 8.250 nan 0.000 0.439 269 A N 1.594 124.391 122.820 -0.038 0.000 1.933 269 A HA -0.109 4.211 4.320 0.001 0.000 0.218 269 A C 2.331 179.886 177.584 -0.048 0.000 1.175 269 A CA 1.188 53.201 52.037 -0.039 0.000 0.628 269 A CB -0.598 18.379 19.000 -0.039 0.000 0.814 269 A HN 0.161 nan 8.150 nan 0.000 0.444 270 L N -1.310 119.878 121.223 -0.059 0.000 2.056 270 L HA -0.155 4.186 4.340 0.001 0.000 0.207 270 L C 2.617 179.447 176.870 -0.066 0.000 1.078 270 L CA 1.686 56.484 54.840 -0.069 0.000 0.749 270 L CB -0.476 41.537 42.059 -0.077 0.000 0.901 270 L HN 0.476 nan 8.230 nan 0.000 0.433 271 E N 0.281 120.452 120.200 -0.048 0.000 2.077 271 E HA -0.228 4.122 4.350 0.001 0.000 0.193 271 E C 2.042 178.617 176.600 -0.042 0.000 0.989 271 E CA 1.151 57.529 56.400 -0.036 0.000 0.800 271 E CB 0.143 29.835 29.700 -0.013 0.000 0.746 271 E HN 0.426 nan 8.360 nan 0.000 0.452 272 E N -0.398 119.779 120.200 -0.038 0.000 2.204 272 E HA -0.149 4.201 4.350 0.001 0.000 0.194 272 E C 1.753 178.324 176.600 -0.048 0.000 0.989 272 E CA 0.708 57.087 56.400 -0.035 0.000 0.824 272 E CB 0.001 29.684 29.700 -0.028 0.000 0.756 272 E HN 0.262 nan 8.360 nan 0.000 0.477 273 A N 0.112 122.896 122.820 -0.060 0.000 2.167 273 A HA 0.197 4.517 4.320 0.001 0.000 0.214 273 A C 1.786 179.308 177.584 -0.105 0.000 1.151 273 A CA 1.032 53.026 52.037 -0.072 0.000 0.735 273 A CB -0.034 18.927 19.000 -0.065 0.000 0.802 273 A HN 0.355 nan 8.150 nan 0.000 0.467 274 G N -2.446 106.280 108.800 -0.125 0.000 2.192 274 G HA2 0.167 4.128 3.960 0.001 0.000 0.193 274 G HA3 0.167 4.128 3.960 0.001 0.000 0.193 274 G C 0.445 175.130 174.900 -0.359 0.000 0.999 274 G CA 0.128 45.112 45.100 -0.193 0.000 0.659 274 G HN 1.448 nan 8.290 nan 0.000 0.503 275 A N -0.183 122.472 122.820 -0.276 0.000 2.366 275 A HA 0.654 4.974 4.320 0.001 0.000 0.249 275 A C -0.239 177.162 177.584 -0.305 0.000 1.084 275 A CA -0.034 51.806 52.037 -0.329 0.000 0.794 275 A CB 0.210 19.119 19.000 -0.153 0.000 1.034 275 A HN 0.720 nan 8.150 nan 0.000 0.491 276 Y N 0.893 121.186 120.300 -0.012 0.000 2.404 276 Y HA 0.396 4.947 4.550 0.000 0.000 0.344 276 Y C 0.208 176.107 175.900 -0.002 0.000 0.970 276 Y CA -0.777 57.317 58.100 -0.011 0.000 1.180 276 Y CB 0.813 39.263 38.460 -0.016 0.000 1.138 276 Y HN 0.282 nan 8.280 nan 0.000 0.510 277 V N 4.054 124.049 119.914 0.136 0.000 2.432 277 V HA 0.496 4.617 4.120 0.001 0.000 0.271 277 V C 0.420 176.574 176.094 0.100 0.000 1.046 277 V CA -0.874 61.477 62.300 0.085 0.000 0.945 277 V CB 0.601 32.447 31.823 0.037 0.000 0.992 277 V HN 0.875 nan 8.190 nan 0.000 0.471 278 A N 4.638 127.537 122.820 0.133 0.000 2.309 278 A HA 0.375 4.695 4.320 0.001 0.000 0.290 278 A C 1.193 178.898 177.584 0.202 0.000 1.206 278 A CA -0.387 51.746 52.037 0.160 0.000 0.850 278 A CB 0.380 19.494 19.000 0.189 0.000 1.118 278 A HN 0.937 nan 8.150 nan 0.000 0.523 279 K N 2.172 122.655 120.400 0.139 0.000 2.062 279 K HA -0.057 4.264 4.320 0.001 0.000 0.205 279 K C 0.010 176.748 176.600 0.229 0.000 1.051 279 K CA 1.280 57.641 56.287 0.124 0.000 0.941 279 K CB -0.066 32.477 32.500 0.072 0.000 0.719 279 K HN 0.829 nan 8.250 nan 0.000 0.440 280 N N -0.646 118.176 118.700 0.204 0.000 2.362 280 N HA 0.239 4.979 4.740 0.001 0.000 0.299 280 N C 0.473 175.998 175.510 0.025 0.000 1.170 280 N CA -0.431 52.729 53.050 0.183 0.000 0.825 280 N CB 1.511 40.046 38.487 0.080 0.000 1.299 280 N HN -0.125 nan 8.380 nan 0.000 0.502 281 I N 0.101 120.556 120.570 -0.192 0.000 2.335 281 I HA -0.283 3.888 4.170 0.001 0.000 0.251 281 I C 1.939 177.952 176.117 -0.172 0.000 1.129 281 I CA 1.176 62.238 61.300 -0.396 0.000 1.402 281 I CB -0.333 37.431 38.000 -0.394 0.000 1.069 281 I HN 0.618 nan 8.210 nan 0.000 0.424 282 S N -0.196 115.453 115.700 -0.086 0.000 2.469 282 S HA -0.172 4.298 4.470 0.001 0.000 0.238 282 S C 1.432 176.014 174.600 -0.029 0.000 0.998 282 S CA 1.099 59.271 58.200 -0.047 0.000 0.957 282 S CB -0.375 62.811 63.200 -0.024 0.000 0.764 282 S HN 0.422 nan 8.310 nan 0.000 0.514 283 D N 1.504 121.891 120.400 -0.022 0.000 2.277 283 D HA 0.166 4.807 4.640 0.001 0.000 0.208 283 D C 1.802 178.088 176.300 -0.024 0.000 0.962 283 D CA 0.514 54.511 54.000 -0.006 0.000 0.865 283 D CB -0.182 40.635 40.800 0.028 0.000 0.939 283 D HN 0.461 nan 8.370 nan 0.000 0.510 284 I N 1.401 121.943 120.570 -0.047 0.000 2.179 284 I HA -0.200 3.971 4.170 0.001 0.000 0.242 284 I C -0.606 175.447 176.117 -0.107 0.000 1.088 284 I CA 1.208 62.467 61.300 -0.068 0.000 1.357 284 I CB -1.336 36.610 38.000 -0.090 0.000 1.051 284 I HN -0.034 nan 8.210 nan 0.000 0.409 285 P HA -0.126 nan 4.420 nan 0.000 0.219 285 P C 1.320 178.609 177.300 -0.019 0.000 1.150 285 P CA 1.356 64.438 63.100 -0.030 0.000 0.814 285 P CB 0.003 31.776 31.700 0.122 0.000 0.787 286 K N -0.515 119.879 120.400 -0.010 0.000 2.057 286 K HA -0.074 4.247 4.320 0.001 0.000 0.207 286 K C 2.000 178.566 176.600 -0.056 0.000 1.049 286 K CA 1.175 57.459 56.287 -0.006 0.000 0.931 286 K CB -0.701 31.794 32.500 -0.009 0.000 0.714 286 K HN 0.171 nan 8.250 nan 0.000 0.440 287 L N 0.851 122.018 121.223 -0.093 0.000 2.093 287 L HA -0.151 4.189 4.340 0.001 0.000 0.208 287 L C 2.307 179.068 176.870 -0.183 0.000 1.085 287 L CA 0.887 55.649 54.840 -0.131 0.000 0.755 287 L CB -0.394 41.607 42.059 -0.096 0.000 0.904 287 L HN 0.158 nan 8.230 nan 0.000 0.435 288 L N -0.303 120.740 121.223 -0.298 0.000 2.083 288 L HA -0.203 4.137 4.340 0.001 0.000 0.209 288 L C 2.869 179.516 176.870 -0.370 0.000 1.083 288 L CA 1.117 55.639 54.840 -0.530 0.000 0.752 288 L CB -0.683 40.660 42.059 -1.194 0.000 0.899 288 L HN 0.255 nan 8.230 nan 0.000 0.433 289 A N 0.162 122.914 122.820 -0.113 0.000 1.933 289 A HA -0.116 4.205 4.320 0.001 0.000 0.218 289 A C 2.384 180.003 177.584 0.058 0.000 1.175 289 A CA 1.689 53.847 52.037 0.203 0.000 0.628 289 A CB -1.106 18.034 19.000 0.232 0.000 0.814 289 A HN 0.444 nan 8.150 nan 0.000 0.444 290 G N -0.267 108.516 108.800 -0.028 0.000 2.403 290 G HA2 -0.084 3.876 3.960 0.001 0.000 0.216 290 G HA3 -0.084 3.876 3.960 0.001 0.000 0.216 290 G C 1.493 176.356 174.900 -0.061 0.000 1.154 290 G CA 1.072 46.140 45.100 -0.054 0.000 0.784 290 G HN 0.480 nan 8.290 nan 0.000 0.538 291 I N -0.193 120.329 120.570 -0.080 0.000 2.339 291 I HA 0.068 4.238 4.170 0.001 0.000 0.245 291 I C 2.329 178.438 176.117 -0.013 0.000 1.096 291 I CA 0.723 61.990 61.300 -0.054 0.000 1.408 291 I CB -0.011 37.953 38.000 -0.058 0.000 1.092 291 I HN 0.074 nan 8.210 nan 0.000 0.423 292 L N -0.220 121.004 121.223 0.002 0.000 2.513 292 L HA 0.373 4.713 4.340 0.001 0.000 0.222 292 L C 0.997 177.934 176.870 0.110 0.000 1.096 292 L CA 0.195 55.075 54.840 0.065 0.000 0.857 292 L CB -0.179 41.943 42.059 0.105 0.000 1.026 292 L HN 0.418 nan 8.230 nan 0.000 0.469 293 G N 0.000 108.873 108.800 0.121 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 293 G CA 0.000 45.163 45.100 0.105 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925