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 3eh8_1_G DATA FIRST_RESID 1 DATA SEQUENCE GSDLTYAYLV GLYEGDGYFS ITKKGKYLTY ELGIELSIKD VQLIYKIKKI DATA SEQUENCE LGIGIVSFRK RNEIEMVALR IRDKNHLKSK ILPIFEKYPM FSNKQYDYLR DATA SEQUENCE FRNALLSGII YLEDLPDYTR SDEPLNSIES IINTSYFSAW LVGFIEAEGC DATA SEQUENCE FSVYKLNKDD DYLIASFDIA QRDGDILISA IRKYLSFTTK VYLDKTNCSK DATA SEQUENCE LKVTSVRSVE NIIKFLQNAP VKLLGNKKLQ YKLWLKQLRK ISRYSEKIKI DATA SEQUENCE PSNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.880 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 2 S N -1.156 114.518 115.700 -0.043 0.000 2.638 2 S HA 0.572 5.043 4.470 0.000 0.000 0.302 2 S C 0.437 175.051 174.600 0.024 0.000 1.096 2 S CA -0.571 57.631 58.200 0.003 0.000 0.953 2 S CB 2.260 65.464 63.200 0.005 0.000 1.107 2 S HN -0.118 nan 8.310 nan 0.000 0.503 3 D N 0.565 121.042 120.400 0.130 0.000 2.265 3 D HA -0.072 4.568 4.640 0.000 0.000 0.208 3 D C 1.517 177.910 176.300 0.154 0.000 0.977 3 D CA 0.655 54.827 54.000 0.287 0.000 0.871 3 D CB -0.322 40.685 40.800 0.346 0.000 0.925 3 D HN 0.281 nan 8.370 nan 0.000 0.485 4 L N 0.882 122.125 121.223 0.034 0.000 2.450 4 L HA -0.068 4.272 4.340 0.000 0.000 0.224 4 L C 2.190 178.979 176.870 -0.136 0.000 1.149 4 L CA 1.208 56.002 54.840 -0.075 0.000 0.816 4 L CB -1.253 40.806 42.059 0.000 0.000 0.932 4 L HN -0.014 nan 8.230 nan 0.000 0.449 5 T N -1.926 112.523 114.554 -0.175 0.000 2.867 5 T HA -0.169 4.181 4.350 0.000 0.000 0.268 5 T C 1.722 176.295 174.700 -0.212 0.000 1.057 5 T CA 1.080 63.037 62.100 -0.239 0.000 1.136 5 T CB -0.233 68.417 68.868 -0.364 0.000 0.874 5 T HN 0.277 nan 8.240 nan 0.000 0.466 6 Y N 1.441 121.678 120.300 -0.105 0.000 2.200 6 Y HA -0.010 4.540 4.550 0.000 0.000 0.290 6 Y C 2.776 178.469 175.900 -0.345 0.000 1.137 6 Y CA 0.690 58.707 58.100 -0.138 0.000 1.163 6 Y CB -0.537 37.912 38.460 -0.019 0.000 0.988 6 Y HN 0.178 nan 8.280 nan 0.000 0.518 7 A N -0.390 122.060 122.820 -0.618 0.000 1.940 7 A HA -0.275 4.046 4.320 0.000 0.000 0.219 7 A C 2.027 179.543 177.584 -0.113 0.000 1.176 7 A CA 1.725 53.392 52.037 -0.617 0.000 0.631 7 A CB -1.334 17.226 19.000 -0.734 0.000 0.814 7 A HN 0.671 nan 8.150 nan 0.000 0.446 8 Y N -0.015 120.172 120.300 -0.187 0.000 2.181 8 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 8 Y C 1.859 177.680 175.900 -0.130 0.000 1.146 8 Y CA 1.666 59.683 58.100 -0.139 0.000 1.164 8 Y CB -0.284 38.088 38.460 -0.146 0.000 0.982 8 Y HN 0.186 nan 8.280 nan 0.000 0.515 9 L N 0.201 121.356 121.223 -0.113 0.000 2.042 9 L HA -0.180 4.160 4.340 0.000 0.000 0.210 9 L C 2.883 179.715 176.870 -0.063 0.000 1.076 9 L CA 1.959 56.739 54.840 -0.099 0.000 0.749 9 L CB -1.586 40.553 42.059 0.134 0.000 0.893 9 L HN 0.466 nan 8.230 nan 0.000 0.432 10 V N -1.650 118.175 119.914 -0.148 0.000 2.626 10 V HA -0.027 4.093 4.120 0.000 0.000 0.252 10 V C 2.267 178.391 176.094 0.051 0.000 1.067 10 V CA 1.606 63.819 62.300 -0.144 0.000 1.081 10 V CB -1.045 30.421 31.823 -0.595 0.000 0.686 10 V HN 0.378 nan 8.190 nan 0.000 0.468 11 G N 0.330 108.986 108.800 -0.240 0.000 2.418 11 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 11 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 11 G C 1.444 176.124 174.900 -0.367 0.000 1.158 11 G CA 1.300 45.955 45.100 -0.743 0.000 0.771 11 G HN 0.513 nan 8.290 nan 0.000 0.545 12 L N -0.550 120.421 121.223 -0.420 0.000 2.005 12 L HA 0.129 4.470 4.340 0.000 0.000 0.207 12 L C 2.630 179.361 176.870 -0.230 0.000 1.072 12 L CA 1.369 55.964 54.840 -0.408 0.000 0.744 12 L CB -0.945 40.761 42.059 -0.589 0.000 0.895 12 L HN 0.297 nan 8.230 nan 0.000 0.433 13 Y N 0.357 120.623 120.300 -0.057 0.000 2.128 13 Y HA -0.285 4.266 4.550 0.000 0.000 0.284 13 Y C 2.754 178.732 175.900 0.131 0.000 1.154 13 Y CA 2.047 60.163 58.100 0.027 0.000 1.149 13 Y CB -0.492 38.043 38.460 0.125 0.000 0.976 13 Y HN 0.383 nan 8.280 nan 0.000 0.505 14 E N -0.307 120.136 120.200 0.405 0.000 2.118 14 E HA -0.176 4.174 4.350 0.000 0.000 0.195 14 E C 2.427 179.273 176.600 0.411 0.000 0.992 14 E CA 1.245 57.919 56.400 0.457 0.000 0.804 14 E CB -0.467 29.579 29.700 0.575 0.000 0.741 14 E HN 0.493 nan 8.360 nan 0.000 0.458 15 G N 0.222 109.196 108.800 0.291 0.000 2.454 15 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 15 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 15 G C 1.109 176.017 174.900 0.013 0.000 1.217 15 G CA 0.963 46.102 45.100 0.065 0.000 0.799 15 G HN 0.197 nan 8.290 nan 0.000 0.538 16 D N -0.101 120.272 120.400 -0.045 0.000 2.379 16 D HA 0.232 4.872 4.640 0.000 0.000 0.208 16 D C 1.386 177.699 176.300 0.021 0.000 1.065 16 D CA 0.365 54.336 54.000 -0.047 0.000 0.848 16 D CB 0.709 41.430 40.800 -0.131 0.000 0.949 16 D HN 0.288 nan 8.370 nan 0.000 0.509 17 G N -0.410 108.422 108.800 0.053 0.000 2.828 17 G HA2 0.551 4.511 3.960 0.000 0.000 0.244 17 G HA3 0.551 4.511 3.960 0.000 0.000 0.244 17 G C -1.239 173.779 174.900 0.197 0.000 1.365 17 G CA -0.641 44.503 45.100 0.074 0.000 1.041 17 G HN 0.124 nan 8.290 nan 0.000 0.560 18 Y N -3.248 117.047 120.300 -0.009 0.000 2.393 18 Y HA 0.575 5.126 4.550 0.000 0.000 0.320 18 Y C -1.911 173.836 175.900 -0.253 0.000 1.241 18 Y CA -2.022 56.054 58.100 -0.040 0.000 1.122 18 Y CB 0.280 38.754 38.460 0.023 0.000 1.322 18 Y HN 0.367 nan 8.280 nan 0.000 0.441 19 F N 3.266 123.206 119.950 -0.017 0.000 2.410 19 F HA 0.739 5.266 4.527 0.000 0.000 0.349 19 F C 0.244 176.059 175.800 0.025 0.000 1.117 19 F CA -0.145 57.697 58.000 -0.264 0.000 1.104 19 F CB 1.984 40.689 39.000 -0.492 0.000 1.122 19 F HN 0.675 nan 8.300 nan 0.000 0.483 20 S N 3.278 119.142 115.700 0.273 0.000 2.541 20 S HA 0.747 5.217 4.470 0.000 0.000 0.271 20 S C -1.109 173.674 174.600 0.305 0.000 1.133 20 S CA -0.923 57.457 58.200 0.300 0.000 0.876 20 S CB 1.602 64.948 63.200 0.244 0.000 1.105 20 S HN 0.455 nan 8.310 nan 0.000 0.470 21 I N 2.758 123.408 120.570 0.132 0.000 2.359 21 I HA 0.373 4.543 4.170 0.000 0.000 0.284 21 I C 0.084 176.146 176.117 -0.092 0.000 1.018 21 I CA -0.423 60.797 61.300 -0.134 0.000 1.173 21 I CB 1.440 39.223 38.000 -0.361 0.000 1.326 21 I HN 0.858 nan 8.210 nan 0.000 0.462 22 T N 2.118 116.634 114.554 -0.062 0.000 2.925 22 T HA 0.382 4.732 4.350 0.000 0.000 0.285 22 T C -0.106 174.581 174.700 -0.022 0.000 1.021 22 T CA -0.990 61.101 62.100 -0.015 0.000 1.042 22 T CB 2.413 71.298 68.868 0.028 0.000 1.037 22 T HN 0.348 nan 8.240 nan 0.000 0.481 23 K N 0.888 121.287 120.400 -0.002 0.000 2.319 23 K HA 0.142 4.462 4.320 0.000 0.000 0.265 23 K C -0.368 176.251 176.600 0.032 0.000 1.000 23 K CA -0.033 56.259 56.287 0.009 0.000 0.943 23 K CB 0.532 33.039 32.500 0.011 0.000 0.950 23 K HN 0.841 nan 8.250 nan 0.000 0.485 24 K N 2.141 122.573 120.400 0.054 0.000 3.333 24 K HA 0.141 4.461 4.320 0.000 0.000 0.173 24 K C -0.002 176.667 176.600 0.115 0.000 1.138 24 K CA 0.351 56.690 56.287 0.087 0.000 0.771 24 K CB -0.166 32.400 32.500 0.109 0.000 0.982 24 K HN 1.027 nan 8.250 nan 0.000 0.572 25 G N 2.266 111.105 108.800 0.066 0.000 2.543 25 G HA2 -0.375 3.586 3.960 0.000 0.000 0.286 25 G HA3 -0.375 3.586 3.960 0.000 0.000 0.286 25 G C 0.630 175.518 174.900 -0.020 0.000 1.153 25 G CA 0.306 45.429 45.100 0.040 0.000 0.968 25 G HN 0.407 nan 8.290 nan 0.000 0.544 26 K N -0.112 120.213 120.400 -0.125 0.000 2.296 26 K HA 0.129 4.449 4.320 0.000 0.000 0.200 26 K C 1.029 177.455 176.600 -0.290 0.000 1.048 26 K CA 0.941 57.055 56.287 -0.288 0.000 0.966 26 K CB -0.044 32.140 32.500 -0.527 0.000 0.754 26 K HN 0.446 nan 8.250 nan 0.000 0.466 27 Y N -0.147 120.200 120.300 0.078 0.000 2.534 27 Y HA 0.318 4.868 4.550 0.000 0.000 0.338 27 Y C 0.252 176.150 175.900 -0.004 0.000 1.279 27 Y CA -1.072 57.047 58.100 0.033 0.000 1.436 27 Y CB 0.443 38.911 38.460 0.014 0.000 1.573 27 Y HN -0.261 nan 8.280 nan 0.000 0.567 28 L N -0.030 121.288 121.223 0.159 0.000 2.409 28 L HA 0.482 4.823 4.340 0.000 0.000 0.262 28 L C -0.707 176.169 176.870 0.010 0.000 0.992 28 L CA -0.802 54.041 54.840 0.006 0.000 0.817 28 L CB 2.082 44.067 42.059 -0.122 0.000 1.350 28 L HN 0.587 nan 8.230 nan 0.000 0.411 29 T N 2.053 116.584 114.554 -0.037 0.000 2.771 29 T HA 0.539 4.889 4.350 0.000 0.000 0.281 29 T C -0.741 173.942 174.700 -0.027 0.000 0.982 29 T CA -0.204 61.914 62.100 0.030 0.000 0.978 29 T CB 0.421 69.326 68.868 0.061 0.000 0.930 29 T HN 0.134 nan 8.240 nan 0.000 0.447 30 Y N 2.075 122.429 120.300 0.090 0.000 2.320 30 Y HA 0.498 5.049 4.550 0.000 0.000 0.334 30 Y C 0.746 176.836 175.900 0.316 0.000 1.055 30 Y CA -0.643 57.584 58.100 0.212 0.000 1.143 30 Y CB 1.107 39.563 38.460 -0.006 0.000 1.193 30 Y HN 0.603 nan 8.280 nan 0.000 0.477 31 E N 3.529 124.055 120.200 0.543 0.000 2.291 31 E HA 0.383 4.733 4.350 0.000 0.000 0.276 31 E C -2.178 174.373 176.600 -0.080 0.000 0.896 31 E CA -0.969 55.560 56.400 0.215 0.000 0.774 31 E CB 1.585 31.388 29.700 0.170 0.000 1.227 31 E HN 0.605 nan 8.360 nan 0.000 0.413 32 L N 4.249 125.294 121.223 -0.297 0.000 2.276 32 L HA 0.740 5.080 4.340 0.000 0.000 0.286 32 L C -0.437 176.087 176.870 -0.577 0.000 1.024 32 L CA 0.054 54.449 54.840 -0.742 0.000 0.826 32 L CB 1.134 42.590 42.059 -1.005 0.000 1.211 32 L HN 0.554 nan 8.230 nan 0.000 0.422 33 G N 4.853 113.110 108.800 -0.905 0.000 2.537 33 G HA2 0.700 4.660 3.960 0.000 0.000 0.308 33 G HA3 0.700 4.660 3.960 0.000 0.000 0.308 33 G C -1.657 172.704 174.900 -0.899 0.000 1.237 33 G CA -0.597 43.979 45.100 -0.873 0.000 0.968 33 G HN 0.713 nan 8.290 nan 0.000 0.481 34 I N 0.028 120.402 120.570 -0.326 0.000 2.611 34 I HA 0.342 4.512 4.170 0.000 0.000 0.287 34 I C -1.146 174.964 176.117 -0.012 0.000 1.184 34 I CA -0.498 60.718 61.300 -0.140 0.000 1.054 34 I CB 1.802 39.638 38.000 -0.274 0.000 1.257 34 I HN 0.455 nan 8.210 nan 0.000 0.435 35 E N 7.879 128.143 120.200 0.107 0.000 2.166 35 E HA 0.649 4.999 4.350 0.000 0.000 0.275 35 E C -1.362 175.239 176.600 0.002 0.000 0.941 35 E CA -0.687 55.744 56.400 0.051 0.000 0.784 35 E CB 2.434 32.188 29.700 0.090 0.000 1.115 35 E HN 0.472 nan 8.360 nan 0.000 0.399 36 L N 0.972 122.173 121.223 -0.037 0.000 2.350 36 L HA 0.404 4.744 4.340 0.000 0.000 0.260 36 L C 0.254 177.106 176.870 -0.030 0.000 1.015 36 L CA -1.156 53.661 54.840 -0.039 0.000 0.821 36 L CB 1.932 43.957 42.059 -0.057 0.000 1.370 36 L HN 0.491 nan 8.230 nan 0.000 0.416 37 S N 0.026 115.717 115.700 -0.015 0.000 2.579 37 S HA 0.102 4.572 4.470 0.000 0.000 0.275 37 S C 0.965 175.571 174.600 0.011 0.000 1.345 37 S CA -0.401 57.800 58.200 0.002 0.000 1.031 37 S CB 0.845 64.049 63.200 0.006 0.000 0.892 37 S HN 0.572 nan 8.310 nan 0.000 0.529 38 I N 1.903 122.495 120.570 0.037 0.000 2.399 38 I HA -0.183 3.987 4.170 0.000 0.000 0.254 38 I C 2.199 178.353 176.117 0.062 0.000 1.146 38 I CA 1.538 62.880 61.300 0.070 0.000 1.412 38 I CB -0.575 37.490 38.000 0.109 0.000 1.076 38 I HN 0.863 nan 8.210 nan 0.000 0.432 39 K N -0.893 119.533 120.400 0.043 0.000 2.555 39 K HA -0.060 4.260 4.320 0.000 0.000 0.193 39 K C 0.525 177.147 176.600 0.036 0.000 1.032 39 K CA 0.784 57.095 56.287 0.040 0.000 1.004 39 K CB -0.178 32.342 32.500 0.034 0.000 0.804 39 K HN 0.215 nan 8.250 nan 0.000 0.496 40 D N 1.350 121.766 120.400 0.026 0.000 2.643 40 D HA 0.043 4.683 4.640 0.000 0.000 0.244 40 D C 0.930 177.242 176.300 0.020 0.000 1.257 40 D CA -0.189 53.823 54.000 0.019 0.000 0.831 40 D CB 0.682 41.481 40.800 -0.002 0.000 1.043 40 D HN -0.060 nan 8.370 nan 0.000 0.488 41 V N 0.426 120.365 119.914 0.041 0.000 2.343 41 V HA -0.208 3.912 4.120 0.000 0.000 0.247 41 V C 2.071 178.212 176.094 0.078 0.000 1.051 41 V CA 1.719 64.052 62.300 0.054 0.000 1.036 41 V CB 0.011 31.913 31.823 0.132 0.000 0.654 41 V HN 0.279 nan 8.190 nan 0.000 0.451 42 Q N -0.741 119.108 119.800 0.082 0.000 2.170 42 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 42 Q C 2.164 178.265 176.000 0.168 0.000 0.976 42 Q CA 1.851 57.729 55.803 0.125 0.000 0.858 42 Q CB -0.379 28.413 28.738 0.089 0.000 0.907 42 Q HN 0.603 nan 8.270 nan 0.000 0.433 43 L N 0.432 121.710 121.223 0.090 0.000 2.093 43 L HA -0.069 4.272 4.340 0.000 0.000 0.208 43 L C 2.011 178.905 176.870 0.039 0.000 1.085 43 L CA 1.310 56.184 54.840 0.057 0.000 0.755 43 L CB -0.418 41.655 42.059 0.025 0.000 0.904 43 L HN 0.112 nan 8.230 nan 0.000 0.435 44 I N -1.369 119.220 120.570 0.032 0.000 2.493 44 I HA -0.302 3.868 4.170 0.000 0.000 0.254 44 I C 2.258 178.420 176.117 0.076 0.000 1.160 44 I CA 1.067 62.373 61.300 0.009 0.000 1.445 44 I CB -0.218 37.755 38.000 -0.044 0.000 1.086 44 I HN 0.407 nan 8.210 nan 0.000 0.433 45 Y N 2.248 122.543 120.300 -0.008 0.000 2.163 45 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 45 Y C 2.429 178.333 175.900 0.007 0.000 1.136 45 Y CA 1.495 59.600 58.100 0.010 0.000 1.147 45 Y CB -0.166 38.306 38.460 0.021 0.000 0.987 45 Y HN -0.049 nan 8.280 nan 0.000 0.509 46 K N 0.679 121.016 120.400 -0.106 0.000 1.991 46 K HA -0.200 4.121 4.320 0.000 0.000 0.212 46 K C 2.188 178.693 176.600 -0.159 0.000 1.049 46 K CA 2.161 58.323 56.287 -0.208 0.000 0.932 46 K CB -1.136 31.319 32.500 -0.075 0.000 0.717 46 K HN 0.445 nan 8.250 nan 0.000 0.441 47 I N 1.565 122.097 120.570 -0.063 0.000 2.145 47 I HA -0.310 3.860 4.170 0.000 0.000 0.244 47 I C 2.719 178.828 176.117 -0.013 0.000 1.075 47 I CA 1.517 62.808 61.300 -0.015 0.000 1.332 47 I CB -0.368 37.634 38.000 0.003 0.000 1.033 47 I HN 0.204 nan 8.210 nan 0.000 0.410 48 K N 1.080 121.462 120.400 -0.030 0.000 2.209 48 K HA -0.232 4.089 4.320 0.000 0.000 0.204 48 K C 2.214 178.774 176.600 -0.067 0.000 1.048 48 K CA 1.283 57.561 56.287 -0.015 0.000 0.940 48 K CB 0.005 32.514 32.500 0.016 0.000 0.729 48 K HN 0.240 nan 8.250 nan 0.000 0.451 49 K N 0.760 121.055 120.400 -0.176 0.000 2.067 49 K HA -0.061 4.260 4.320 0.000 0.000 0.203 49 K C 1.974 178.503 176.600 -0.118 0.000 1.048 49 K CA 0.905 57.064 56.287 -0.214 0.000 0.954 49 K CB -0.032 32.208 32.500 -0.433 0.000 0.737 49 K HN 0.090 nan 8.250 nan 0.000 0.444 50 I N 1.568 122.074 120.570 -0.107 0.000 2.142 50 I HA -0.278 3.893 4.170 0.000 0.000 0.240 50 I C 2.309 178.451 176.117 0.041 0.000 1.078 50 I CA 1.131 62.387 61.300 -0.073 0.000 1.343 50 I CB -0.180 37.746 38.000 -0.124 0.000 1.046 50 I HN 0.140 nan 8.210 nan 0.000 0.405 51 L N 0.214 121.481 121.223 0.075 0.000 2.217 51 L HA 0.021 4.362 4.340 0.000 0.000 0.211 51 L C 1.906 178.811 176.870 0.060 0.000 1.107 51 L CA 0.947 55.866 54.840 0.131 0.000 0.783 51 L CB -0.727 41.413 42.059 0.135 0.000 0.919 51 L HN 0.574 nan 8.230 nan 0.000 0.442 52 G N 0.637 109.448 108.800 0.019 0.000 2.184 52 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 52 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 52 G C 0.375 175.262 174.900 -0.022 0.000 0.975 52 G CA 0.742 45.836 45.100 -0.011 0.000 0.642 52 G HN 0.341 nan 8.290 nan 0.000 0.536 53 I N -2.871 117.702 120.570 0.005 0.000 3.322 53 I HA 0.896 5.066 4.170 0.000 0.000 0.313 53 I C 0.550 176.725 176.117 0.096 0.000 1.129 53 I CA -0.352 60.981 61.300 0.055 0.000 0.963 53 I CB 1.279 39.304 38.000 0.043 0.000 1.273 53 I HN 1.983 nan 8.210 nan 0.000 0.473 54 G N 1.772 110.653 108.800 0.136 0.000 2.663 54 G HA2 0.101 4.062 3.960 0.000 0.000 0.686 54 G HA3 0.101 4.062 3.960 0.000 0.000 0.686 54 G C -1.725 173.223 174.900 0.080 0.000 1.246 54 G CA -0.571 44.586 45.100 0.095 0.000 0.795 54 G HN 0.722 nan 8.290 nan 0.000 0.627 55 I N 0.633 121.241 120.570 0.063 0.000 2.378 55 I HA 0.491 4.661 4.170 0.000 0.000 0.291 55 I C 0.886 177.030 176.117 0.045 0.000 0.992 55 I CA -0.685 60.651 61.300 0.060 0.000 1.154 55 I CB 1.750 39.785 38.000 0.057 0.000 1.315 55 I HN 0.541 nan 8.210 nan 0.000 0.448 56 V N 5.206 125.153 119.914 0.054 0.000 2.775 56 V HA 0.489 4.609 4.120 0.000 0.000 0.299 56 V C 0.302 176.401 176.094 0.009 0.000 1.062 56 V CA 0.269 62.581 62.300 0.020 0.000 1.063 56 V CB 1.532 33.402 31.823 0.077 0.000 0.994 56 V HN 0.818 nan 8.190 nan 0.000 0.483 57 S N 2.776 118.397 115.700 -0.132 0.000 2.537 57 S HA 0.758 5.228 4.470 0.000 0.000 0.270 57 S C -1.536 172.871 174.600 -0.321 0.000 1.142 57 S CA -0.444 57.711 58.200 -0.075 0.000 0.870 57 S CB 1.109 64.297 63.200 -0.021 0.000 1.112 57 S HN 0.391 nan 8.310 nan 0.000 0.466 58 F N 1.691 121.661 119.950 0.033 0.000 2.551 58 F HA 0.744 5.271 4.527 0.000 0.000 0.316 58 F C 0.227 176.043 175.800 0.026 0.000 1.089 58 F CA -0.686 57.330 58.000 0.028 0.000 0.915 58 F CB 2.121 41.134 39.000 0.021 0.000 1.186 58 F HN 0.490 nan 8.300 nan 0.000 0.456 59 R N 1.897 122.512 120.500 0.192 0.000 2.707 59 R HA 0.569 4.909 4.340 0.000 0.000 0.272 59 R C -1.952 174.411 176.300 0.105 0.000 1.011 59 R CA -0.957 55.214 56.100 0.118 0.000 0.893 59 R CB 2.258 32.599 30.300 0.069 0.000 1.233 59 R HN 0.705 nan 8.270 nan 0.000 0.464 60 K N 2.407 122.852 120.400 0.075 0.000 2.535 60 K HA 0.504 4.824 4.320 0.000 0.000 0.250 60 K C -1.452 175.172 176.600 0.040 0.000 0.948 60 K CA -0.681 55.641 56.287 0.058 0.000 0.796 60 K CB 1.571 34.105 32.500 0.055 0.000 1.216 60 K HN 0.562 nan 8.250 nan 0.000 0.432 61 R N 2.965 123.484 120.500 0.032 0.000 2.668 61 R HA 0.349 4.689 4.340 0.000 0.000 0.272 61 R C -0.231 176.080 176.300 0.019 0.000 1.019 61 R CA -0.753 55.361 56.100 0.023 0.000 0.894 61 R CB 1.536 31.847 30.300 0.019 0.000 1.228 61 R HN 0.949 nan 8.270 nan 0.000 0.460 62 N N 0.970 119.679 118.700 0.015 0.000 1.170 62 N HA -0.302 4.438 4.740 0.000 0.000 0.121 62 N C 0.460 175.979 175.510 0.015 0.000 0.786 62 N CA 1.346 54.404 53.050 0.012 0.000 0.876 62 N CB -0.509 37.984 38.487 0.010 0.000 1.094 62 N HN 0.700 nan 8.380 nan 0.000 0.586 63 E N 1.440 121.649 120.200 0.014 0.000 2.481 63 E HA 0.324 4.675 4.350 0.000 0.000 0.198 63 E C -0.043 176.570 176.600 0.020 0.000 1.027 63 E CA -0.090 56.319 56.400 0.016 0.000 0.900 63 E CB 0.039 29.746 29.700 0.013 0.000 0.993 63 E HN 0.492 nan 8.360 nan 0.000 0.482 64 I N -1.545 119.038 120.570 0.022 0.000 2.377 64 I HA 0.485 4.655 4.170 0.000 0.000 0.293 64 I C -0.240 175.899 176.117 0.036 0.000 0.987 64 I CA -0.771 60.545 61.300 0.026 0.000 1.185 64 I CB 1.694 39.706 38.000 0.020 0.000 1.341 64 I HN -0.248 nan 8.210 nan 0.000 0.455 65 E N 6.526 126.755 120.200 0.049 0.000 2.248 65 E HA 0.617 4.967 4.350 0.000 0.000 0.272 65 E C -0.756 175.885 176.600 0.069 0.000 1.008 65 E CA -0.985 55.460 56.400 0.075 0.000 0.856 65 E CB 1.583 31.344 29.700 0.101 0.000 1.120 65 E HN 0.529 nan 8.360 nan 0.000 0.397 66 M N 1.036 120.682 119.600 0.076 0.000 2.631 66 M HA 0.480 4.960 4.480 0.000 0.000 0.288 66 M C -0.960 175.310 176.300 -0.050 0.000 1.260 66 M CA -1.047 54.265 55.300 0.020 0.000 0.842 66 M CB 1.916 34.522 32.600 0.010 0.000 1.743 66 M HN 0.271 nan 8.290 nan 0.000 0.461 67 V N 0.155 119.972 119.914 -0.161 0.000 2.789 67 V HA 0.965 5.086 4.120 0.000 0.000 0.311 67 V C -0.642 175.313 176.094 -0.231 0.000 1.073 67 V CA -0.977 61.083 62.300 -0.401 0.000 0.921 67 V CB 1.665 33.213 31.823 -0.457 0.000 1.009 67 V HN 0.977 nan 8.190 nan 0.000 0.426 68 A N 3.692 126.374 122.820 -0.229 0.000 2.353 68 A HA 0.823 5.143 4.320 0.000 0.000 0.299 68 A C -1.234 176.299 177.584 -0.084 0.000 1.089 68 A CA -0.525 51.454 52.037 -0.096 0.000 0.736 68 A CB 1.394 20.384 19.000 -0.018 0.000 1.195 68 A HN 0.963 nan 8.150 nan 0.000 0.447 69 L N 2.229 123.417 121.223 -0.059 0.000 2.265 69 L HA 0.700 5.040 4.340 0.000 0.000 0.288 69 L C 0.070 176.934 176.870 -0.011 0.000 1.058 69 L CA 0.103 54.930 54.840 -0.022 0.000 0.809 69 L CB 0.706 42.764 42.059 -0.002 0.000 1.179 69 L HN 0.705 nan 8.230 nan 0.000 0.429 70 R N 4.592 125.096 120.500 0.006 0.000 2.437 70 R HA 0.657 4.997 4.340 0.000 0.000 0.310 70 R C -1.270 175.039 176.300 0.014 0.000 0.955 70 R CA -0.276 55.825 56.100 0.002 0.000 0.851 70 R CB 1.299 31.618 30.300 0.031 0.000 1.161 70 R HN 0.641 nan 8.270 nan 0.000 0.446 71 I N 3.711 124.272 120.570 -0.014 0.000 2.382 71 I HA 0.408 4.578 4.170 0.000 0.000 0.285 71 I C 0.776 176.922 176.117 0.049 0.000 1.007 71 I CA -0.262 61.050 61.300 0.020 0.000 1.142 71 I CB 1.754 39.752 38.000 -0.003 0.000 1.289 71 I HN 0.569 nan 8.210 nan 0.000 0.453 72 R N 1.711 122.252 120.500 0.067 0.000 2.544 72 R HA 0.088 4.428 4.340 0.000 0.000 0.303 72 R C -0.061 176.273 176.300 0.056 0.000 0.939 72 R CA -0.336 55.820 56.100 0.092 0.000 1.102 72 R CB 0.572 30.922 30.300 0.082 0.000 1.440 72 R HN 0.525 nan 8.270 nan 0.000 0.532 73 D N 2.131 122.531 120.400 -0.000 0.000 2.349 73 D HA -0.004 4.636 4.640 0.000 0.000 0.266 73 D C 0.586 176.863 176.300 -0.038 0.000 1.293 73 D CA 0.499 54.438 54.000 -0.102 0.000 0.926 73 D CB 0.938 41.517 40.800 -0.368 0.000 1.090 73 D HN 0.008 nan 8.370 nan 0.000 0.502 74 K N 2.868 123.241 120.400 -0.046 0.000 2.113 74 K HA -0.195 4.125 4.320 0.000 0.000 0.208 74 K C 1.506 178.080 176.600 -0.043 0.000 1.047 74 K CA 1.351 57.600 56.287 -0.063 0.000 0.928 74 K CB 0.043 32.465 32.500 -0.130 0.000 0.716 74 K HN 0.514 nan 8.250 nan 0.000 0.446 75 N N -0.127 118.549 118.700 -0.041 0.000 2.084 75 N HA -0.144 4.596 4.740 0.000 0.000 0.190 75 N C 1.719 177.319 175.510 0.150 0.000 1.030 75 N CA 0.989 54.055 53.050 0.027 0.000 0.849 75 N CB -0.179 38.324 38.487 0.026 0.000 1.012 75 N HN 0.362 nan 8.380 nan 0.000 0.423 76 H N 0.415 119.488 119.070 0.006 0.000 2.421 76 H HA -0.017 4.539 4.556 0.000 0.000 0.298 76 H C 2.063 177.411 175.328 0.033 0.000 1.087 76 H CA 0.463 56.523 56.048 0.019 0.000 1.330 76 H CB 0.094 29.870 29.762 0.024 0.000 1.388 76 H HN 0.164 nan 8.280 nan 0.000 0.526 77 L N 0.737 122.061 121.223 0.168 0.000 2.017 77 L HA -0.190 4.150 4.340 0.000 0.000 0.208 77 L C 2.439 179.382 176.870 0.122 0.000 1.073 77 L CA 1.357 56.287 54.840 0.151 0.000 0.745 77 L CB -0.200 41.965 42.059 0.177 0.000 0.894 77 L HN 0.211 nan 8.230 nan 0.000 0.432 78 K N -0.488 119.949 120.400 0.062 0.000 2.103 78 K HA -0.116 4.204 4.320 0.000 0.000 0.204 78 K C 2.277 178.901 176.600 0.039 0.000 1.052 78 K CA 1.701 58.004 56.287 0.027 0.000 0.945 78 K CB -0.042 32.442 32.500 -0.026 0.000 0.722 78 K HN 0.366 nan 8.250 nan 0.000 0.443 79 S N 0.029 115.757 115.700 0.046 0.000 2.470 79 S HA 0.037 4.507 4.470 0.000 0.000 0.222 79 S C 1.825 176.431 174.600 0.011 0.000 1.024 79 S CA 0.495 58.709 58.200 0.024 0.000 0.931 79 S CB 0.342 63.556 63.200 0.023 0.000 0.791 79 S HN 0.122 nan 8.310 nan 0.000 0.513 80 K N -0.167 120.251 120.400 0.031 0.000 2.325 80 K HA 0.387 4.707 4.320 0.000 0.000 0.203 80 K C 1.699 178.333 176.600 0.057 0.000 1.128 80 K CA 0.244 56.538 56.287 0.011 0.000 0.931 80 K CB 0.041 32.535 32.500 -0.010 0.000 1.125 80 K HN 0.140 nan 8.250 nan 0.000 0.487 81 I N 2.059 122.697 120.570 0.113 0.000 2.202 81 I HA -0.210 3.960 4.170 0.000 0.000 0.242 81 I C 2.135 178.414 176.117 0.270 0.000 1.091 81 I CA 1.379 62.794 61.300 0.191 0.000 1.368 81 I CB -0.924 37.160 38.000 0.140 0.000 1.058 81 I HN 0.235 nan 8.210 nan 0.000 0.410 82 L N 0.501 121.861 121.223 0.227 0.000 2.017 82 L HA -0.160 4.180 4.340 0.000 0.000 0.208 82 L C -0.069 176.905 176.870 0.175 0.000 1.073 82 L CA 1.675 56.673 54.840 0.263 0.000 0.745 82 L CB -2.277 39.897 42.059 0.191 0.000 0.894 82 L HN 0.181 nan 8.230 nan 0.000 0.432 83 P HA -0.203 nan 4.420 nan 0.000 0.216 83 P C 1.862 179.139 177.300 -0.038 0.000 1.150 83 P CA 1.462 64.562 63.100 0.001 0.000 0.837 83 P CB -0.048 31.624 31.700 -0.047 0.000 0.786 84 I N -2.609 117.956 120.570 -0.008 0.000 2.252 84 I HA -0.220 3.950 4.170 0.000 0.000 0.245 84 I C 1.580 177.631 176.117 -0.109 0.000 1.102 84 I CA 1.819 63.085 61.300 -0.056 0.000 1.385 84 I CB -0.398 37.574 38.000 -0.046 0.000 1.064 84 I HN -0.212 nan 8.210 nan 0.000 0.414 85 F N 1.344 121.196 119.950 -0.163 0.000 2.661 85 F HA -0.016 4.511 4.527 0.000 0.000 0.298 85 F C 2.278 177.852 175.800 -0.377 0.000 1.137 85 F CA 0.753 58.521 58.000 -0.387 0.000 1.454 85 F CB -0.303 38.196 39.000 -0.834 0.000 1.103 85 F HN 0.147 nan 8.300 nan 0.000 0.577 86 E N 0.400 120.576 120.200 -0.040 0.000 2.158 86 E HA -0.115 4.235 4.350 0.000 0.000 0.191 86 E C 2.107 178.597 176.600 -0.184 0.000 0.982 86 E CA 0.804 57.179 56.400 -0.041 0.000 0.823 86 E CB -0.051 29.662 29.700 0.021 0.000 0.766 86 E HN 0.229 nan 8.360 nan 0.000 0.468 87 K N -1.057 119.158 120.400 -0.309 0.000 2.305 87 K HA -0.012 4.308 4.320 0.000 0.000 0.199 87 K C -0.350 175.700 176.600 -0.917 0.000 1.047 87 K CA 0.569 56.511 56.287 -0.574 0.000 0.976 87 K CB 0.276 32.356 32.500 -0.701 0.000 0.765 87 K HN 0.119 nan 8.250 nan 0.000 0.474 88 Y N 1.162 121.138 120.300 -0.540 0.000 2.535 88 Y HA 0.329 4.880 4.550 0.000 0.000 0.351 88 Y C -2.539 172.907 175.900 -0.756 0.000 1.050 88 Y CA -2.621 54.852 58.100 -1.046 0.000 1.168 88 Y CB 1.246 39.184 38.460 -0.870 0.000 1.116 88 Y HN 0.023 nan 8.280 nan 0.000 0.654 89 P HA 0.031 nan 4.420 nan 0.000 0.268 89 P C 0.222 177.277 177.300 -0.407 0.000 1.205 89 P CA 0.160 63.089 63.100 -0.285 0.000 0.771 89 P CB 0.713 32.294 31.700 -0.198 0.000 0.858 90 M N 2.434 121.901 119.600 -0.222 0.000 2.246 90 M HA -0.004 4.477 4.480 0.000 0.000 0.327 90 M C 0.671 176.751 176.300 -0.367 0.000 1.090 90 M CA 1.153 56.366 55.300 -0.144 0.000 1.087 90 M CB -0.040 32.648 32.600 0.147 0.000 1.587 90 M HN 0.424 nan 8.290 nan 0.000 0.444 91 F N -0.687 119.148 119.950 -0.192 0.000 2.559 91 F HA 0.034 4.561 4.527 0.000 0.000 0.286 91 F C 1.820 177.512 175.800 -0.180 0.000 1.108 91 F CA -0.157 57.654 58.000 -0.315 0.000 1.436 91 F CB 0.214 38.813 39.000 -0.668 0.000 1.130 91 F HN 0.641 nan 8.300 nan 0.000 0.584 92 S N 0.028 115.791 115.700 0.106 0.000 2.646 92 S HA 0.119 4.589 4.470 0.000 0.000 0.273 92 S C 0.851 175.492 174.600 0.068 0.000 1.168 92 S CA -0.495 57.768 58.200 0.106 0.000 1.013 92 S CB 0.387 63.696 63.200 0.183 0.000 1.098 92 S HN 0.099 nan 8.310 nan 0.000 0.544 93 N N 0.364 119.135 118.700 0.117 0.000 2.520 93 N HA 0.021 4.761 4.740 0.000 0.000 0.185 93 N C 1.285 176.920 175.510 0.208 0.000 1.068 93 N CA 0.507 53.649 53.050 0.153 0.000 0.911 93 N CB -0.412 38.242 38.487 0.278 0.000 0.961 93 N HN 0.666 nan 8.380 nan 0.000 0.446 94 K N 0.617 121.145 120.400 0.213 0.000 2.281 94 K HA -0.199 4.121 4.320 0.000 0.000 0.203 94 K C 1.721 178.453 176.600 0.220 0.000 1.046 94 K CA 0.798 57.242 56.287 0.263 0.000 0.938 94 K CB 0.120 32.803 32.500 0.305 0.000 0.737 94 K HN 0.036 nan 8.250 nan 0.000 0.458 95 Q N -0.010 119.847 119.800 0.095 0.000 2.197 95 Q HA -0.201 4.140 4.340 0.000 0.000 0.207 95 Q C 1.184 177.219 176.000 0.060 0.000 0.984 95 Q CA 1.783 57.602 55.803 0.027 0.000 0.869 95 Q CB -0.388 28.271 28.738 -0.132 0.000 0.906 95 Q HN 0.541 nan 8.270 nan 0.000 0.426 96 Y N -0.255 120.142 120.300 0.161 0.000 2.352 96 Y HA -0.155 4.396 4.550 0.000 0.000 0.292 96 Y C 1.718 177.708 175.900 0.149 0.000 1.136 96 Y CA 0.692 58.889 58.100 0.163 0.000 1.227 96 Y CB 0.102 38.688 38.460 0.211 0.000 0.991 96 Y HN 0.221 nan 8.280 nan 0.000 0.545 97 D N -0.782 119.814 120.400 0.325 0.000 2.097 97 D HA -0.214 4.426 4.640 0.000 0.000 0.197 97 D C 1.792 178.072 176.300 -0.033 0.000 0.984 97 D CA 1.226 55.332 54.000 0.177 0.000 0.826 97 D CB -0.584 40.384 40.800 0.281 0.000 0.973 97 D HN 0.320 nan 8.370 nan 0.000 0.460 98 Y N 1.226 121.367 120.300 -0.264 0.000 2.165 98 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 98 Y C 1.952 177.700 175.900 -0.254 0.000 1.155 98 Y CA 1.348 59.075 58.100 -0.621 0.000 1.164 98 Y CB -0.381 37.633 38.460 -0.744 0.000 0.978 98 Y HN -0.041 nan 8.280 nan 0.000 0.513 99 L N -0.066 121.016 121.223 -0.236 0.000 2.017 99 L HA -0.225 4.115 4.340 0.000 0.000 0.208 99 L C 2.834 179.568 176.870 -0.227 0.000 1.073 99 L CA 1.665 56.365 54.840 -0.234 0.000 0.745 99 L CB -0.681 41.389 42.059 0.018 0.000 0.894 99 L HN 0.146 nan 8.230 nan 0.000 0.432 100 R N 0.221 120.618 120.500 -0.171 0.000 2.091 100 R HA -0.239 4.101 4.340 0.000 0.000 0.238 100 R C 2.370 178.557 176.300 -0.189 0.000 1.136 100 R CA 1.915 57.875 56.100 -0.232 0.000 0.959 100 R CB -0.599 29.367 30.300 -0.556 0.000 0.856 100 R HN 0.248 nan 8.270 nan 0.000 0.437 101 F N 1.982 121.732 119.950 -0.334 0.000 2.075 101 F HA -0.238 4.290 4.527 0.000 0.000 0.297 101 F C 2.679 178.337 175.800 -0.237 0.000 1.113 101 F CA 2.392 60.267 58.000 -0.209 0.000 1.218 101 F CB -0.265 38.599 39.000 -0.226 0.000 0.984 101 F HN 0.066 nan 8.300 nan 0.000 0.472 102 R N 0.424 120.730 120.500 -0.323 0.000 2.092 102 R HA -0.129 4.211 4.340 0.000 0.000 0.231 102 R C 1.787 177.907 176.300 -0.301 0.000 1.119 102 R CA 1.849 57.720 56.100 -0.382 0.000 0.970 102 R CB -1.186 28.745 30.300 -0.614 0.000 0.864 102 R HN 0.181 nan 8.270 nan 0.000 0.440 103 N N 1.362 119.908 118.700 -0.257 0.000 2.025 103 N HA -0.166 4.574 4.740 0.000 0.000 0.194 103 N C 1.826 177.243 175.510 -0.155 0.000 1.044 103 N CA 2.134 55.081 53.050 -0.171 0.000 0.851 103 N CB -0.790 37.621 38.487 -0.127 0.000 1.036 103 N HN 0.431 nan 8.380 nan 0.000 0.422 104 A N 1.109 123.843 122.820 -0.143 0.000 1.873 104 A HA -0.148 4.172 4.320 0.000 0.000 0.218 104 A C 2.293 179.794 177.584 -0.138 0.000 1.193 104 A CA 1.477 53.470 52.037 -0.074 0.000 0.629 104 A CB -1.064 17.937 19.000 0.002 0.000 0.826 104 A HN 0.269 nan 8.150 nan 0.000 0.447 105 L N -0.187 120.813 121.223 -0.372 0.000 1.971 105 L HA -0.181 4.159 4.340 0.000 0.000 0.215 105 L C 2.390 179.010 176.870 -0.418 0.000 1.072 105 L CA 2.092 56.479 54.840 -0.755 0.000 0.758 105 L CB -0.471 41.005 42.059 -0.970 0.000 0.889 105 L HN 0.438 nan 8.230 nan 0.000 0.433 106 L N -1.217 119.832 121.223 -0.291 0.000 2.201 106 L HA -0.149 4.191 4.340 0.000 0.000 0.212 106 L C 2.622 179.407 176.870 -0.142 0.000 1.105 106 L CA 1.257 55.983 54.840 -0.189 0.000 0.775 106 L CB -0.652 41.320 42.059 -0.145 0.000 0.913 106 L HN 0.412 nan 8.230 nan 0.000 0.440 107 S N -0.244 115.376 115.700 -0.133 0.000 2.453 107 S HA -0.023 4.447 4.470 0.000 0.000 0.231 107 S C 1.439 175.994 174.600 -0.076 0.000 1.005 107 S CA 0.951 59.099 58.200 -0.087 0.000 0.949 107 S CB -0.115 63.043 63.200 -0.070 0.000 0.774 107 S HN 0.644 nan 8.310 nan 0.000 0.510 108 G N 0.642 109.380 108.800 -0.104 0.000 2.141 108 G HA2 -0.172 3.788 3.960 0.000 0.000 0.195 108 G HA3 -0.172 3.788 3.960 0.000 0.000 0.195 108 G C -0.059 174.802 174.900 -0.064 0.000 1.012 108 G CA -0.022 45.024 45.100 -0.091 0.000 0.696 108 G HN 0.517 nan 8.290 nan 0.000 0.508 109 I N 1.367 121.917 120.570 -0.034 0.000 2.436 109 I HA 0.328 4.498 4.170 0.000 0.000 0.289 109 I C 1.777 177.903 176.117 0.016 0.000 1.083 109 I CA 0.134 61.441 61.300 0.013 0.000 1.372 109 I CB 0.614 38.643 38.000 0.048 0.000 1.408 109 I HN 0.350 nan 8.210 nan 0.000 0.516 110 I N 3.269 123.760 120.570 -0.132 0.000 4.456 110 I HA 0.206 4.376 4.170 0.000 0.000 0.329 110 I C -0.478 175.484 176.117 -0.259 0.000 1.313 110 I CA -0.164 61.000 61.300 -0.226 0.000 1.205 110 I CB 0.441 38.219 38.000 -0.370 0.000 1.179 110 I HN 0.217 nan 8.210 nan 0.000 0.419 111 Y N 2.139 122.468 120.300 0.048 0.000 2.335 111 Y HA 0.409 4.959 4.550 0.000 0.000 0.338 111 Y C 1.078 176.954 175.900 -0.039 0.000 0.977 111 Y CA -1.083 56.999 58.100 -0.029 0.000 1.114 111 Y CB 1.678 40.099 38.460 -0.065 0.000 1.182 111 Y HN -0.003 nan 8.280 nan 0.000 0.463 112 L N 1.416 122.689 121.223 0.084 0.000 2.123 112 L HA -0.293 4.047 4.340 0.000 0.000 0.217 112 L C 2.135 179.027 176.870 0.036 0.000 1.081 112 L CA 2.213 57.072 54.840 0.031 0.000 0.772 112 L CB -0.096 41.968 42.059 0.007 0.000 0.890 112 L HN 0.850 nan 8.230 nan 0.000 0.437 113 E N -0.621 119.605 120.200 0.044 0.000 2.267 113 E HA -0.246 4.104 4.350 0.000 0.000 0.197 113 E C 0.820 177.442 176.600 0.035 0.000 0.998 113 E CA 1.465 57.875 56.400 0.016 0.000 0.830 113 E CB -0.008 29.675 29.700 -0.029 0.000 0.751 113 E HN 0.698 nan 8.360 nan 0.000 0.491 114 D N -0.027 120.420 120.400 0.078 0.000 2.369 114 D HA 0.058 4.698 4.640 0.000 0.000 0.211 114 D C -0.146 176.181 176.300 0.046 0.000 1.077 114 D CA -0.082 53.962 54.000 0.074 0.000 0.842 114 D CB 0.387 41.268 40.800 0.133 0.000 0.947 114 D HN 0.106 nan 8.370 nan 0.000 0.509 115 L N 2.446 123.688 121.223 0.033 0.000 2.255 115 L HA 0.367 4.707 4.340 0.000 0.000 0.289 115 L C -2.306 174.576 176.870 0.019 0.000 1.046 115 L CA -1.381 53.466 54.840 0.011 0.000 0.816 115 L CB 0.795 42.843 42.059 -0.018 0.000 1.197 115 L HN -0.275 nan 8.230 nan 0.000 0.427 116 P HA 0.058 nan 4.420 nan 0.000 0.272 116 P C -0.932 176.405 177.300 0.061 0.000 1.254 116 P CA -0.363 62.761 63.100 0.039 0.000 0.795 116 P CB 0.400 32.126 31.700 0.044 0.000 1.022 117 D N -0.097 120.338 120.400 0.059 0.000 2.389 117 D HA 0.075 4.716 4.640 0.000 0.000 0.247 117 D C -1.003 175.373 176.300 0.127 0.000 1.128 117 D CA 0.476 54.518 54.000 0.070 0.000 0.884 117 D CB 0.128 40.947 40.800 0.032 0.000 1.194 117 D HN 0.248 nan 8.370 nan 0.000 0.441 118 Y N 1.372 121.673 120.300 0.002 0.000 2.406 118 Y HA 0.361 4.911 4.550 0.000 0.000 0.340 118 Y C -0.804 175.101 175.900 0.009 0.000 0.975 118 Y CA -0.702 57.402 58.100 0.005 0.000 1.056 118 Y CB 1.688 40.159 38.460 0.019 0.000 1.210 118 Y HN 0.218 nan 8.280 nan 0.000 0.448 119 T N 4.587 118.698 114.554 -0.739 0.000 2.881 119 T HA 0.381 4.732 4.350 0.000 0.000 0.290 119 T C -0.758 173.329 174.700 -1.022 0.000 1.000 119 T CA -1.053 60.568 62.100 -0.799 0.000 0.978 119 T CB 1.248 69.921 68.868 -0.325 0.000 0.997 119 T HN 0.945 nan 8.240 nan 0.000 0.443 120 R N 3.139 123.161 120.500 -0.797 0.000 2.485 120 R HA 0.097 4.437 4.340 0.000 0.000 0.304 120 R C 0.491 176.660 176.300 -0.218 0.000 0.934 120 R CA 0.125 56.051 56.100 -0.289 0.000 1.102 120 R CB -0.054 30.275 30.300 0.048 0.000 0.906 120 R HN 0.782 nan 8.270 nan 0.000 0.407 121 S N 1.923 117.445 115.700 -0.297 0.000 2.563 121 S HA -0.061 4.409 4.470 0.000 0.000 0.284 121 S C 0.540 175.049 174.600 -0.151 0.000 1.331 121 S CA 0.066 58.022 58.200 -0.406 0.000 1.047 121 S CB 0.603 63.248 63.200 -0.924 0.000 0.859 121 S HN 0.791 nan 8.310 nan 0.000 0.514 122 D N 1.799 122.159 120.400 -0.067 0.000 2.535 122 D HA 0.095 4.735 4.640 0.000 0.000 0.229 122 D C -0.453 175.900 176.300 0.089 0.000 1.238 122 D CA -0.321 53.720 54.000 0.068 0.000 0.824 122 D CB -0.074 40.750 40.800 0.039 0.000 1.045 122 D HN 0.390 nan 8.370 nan 0.000 0.500 123 E N 2.507 122.744 120.200 0.061 0.000 2.480 123 E HA 0.134 4.484 4.350 0.000 0.000 0.258 123 E C -2.096 174.624 176.600 0.201 0.000 0.984 123 E CA -1.300 55.161 56.400 0.102 0.000 0.930 123 E CB 0.570 30.312 29.700 0.071 0.000 0.936 123 E HN 0.254 nan 8.360 nan 0.000 0.466 124 P HA 0.017 nan 4.420 nan 0.000 0.268 124 P C 0.505 177.869 177.300 0.106 0.000 1.205 124 P CA 0.135 63.300 63.100 0.109 0.000 0.771 124 P CB 0.382 32.117 31.700 0.060 0.000 0.858 125 L N 0.459 121.720 121.223 0.064 0.000 2.959 125 L HA 0.525 4.866 4.340 0.000 0.000 0.259 125 L C -0.529 176.337 176.870 -0.007 0.000 1.185 125 L CA 0.022 54.873 54.840 0.018 0.000 0.998 125 L CB -0.098 41.906 42.059 -0.091 0.000 1.337 125 L HN 0.229 nan 8.230 nan 0.000 0.555 126 N N -0.490 118.209 118.700 -0.003 0.000 2.745 126 N HA 0.387 5.127 4.740 0.000 0.000 0.256 126 N C -1.225 174.264 175.510 -0.035 0.000 1.268 126 N CA -0.374 52.662 53.050 -0.022 0.000 0.887 126 N CB 2.075 40.548 38.487 -0.023 0.000 1.575 126 N HN 0.267 nan 8.380 nan 0.000 0.496 127 S N -0.136 115.528 115.700 -0.060 0.000 2.689 127 S HA 0.530 5.001 4.470 0.000 0.000 0.306 127 S C 1.108 175.633 174.600 -0.124 0.000 1.104 127 S CA -0.795 57.363 58.200 -0.071 0.000 0.973 127 S CB 1.061 64.227 63.200 -0.056 0.000 1.121 127 S HN 0.540 nan 8.310 nan 0.000 0.523 128 I N 0.863 121.361 120.570 -0.120 0.000 2.151 128 I HA -0.236 3.934 4.170 0.000 0.000 0.243 128 I C 2.813 178.806 176.117 -0.207 0.000 1.080 128 I CA 2.094 63.294 61.300 -0.167 0.000 1.339 128 I CB -0.344 37.591 38.000 -0.108 0.000 1.039 128 I HN 0.913 nan 8.210 nan 0.000 0.409 129 E N 0.689 120.802 120.200 -0.144 0.000 2.106 129 E HA -0.231 4.119 4.350 0.000 0.000 0.192 129 E C 2.214 178.719 176.600 -0.158 0.000 0.984 129 E CA 1.552 57.874 56.400 -0.131 0.000 0.806 129 E CB 0.031 29.682 29.700 -0.082 0.000 0.750 129 E HN 0.500 nan 8.360 nan 0.000 0.458 130 S N -0.464 115.145 115.700 -0.150 0.000 2.496 130 S HA 0.004 4.474 4.470 0.000 0.000 0.224 130 S C 1.877 176.352 174.600 -0.209 0.000 0.996 130 S CA 0.186 58.306 58.200 -0.133 0.000 0.927 130 S CB -0.178 62.975 63.200 -0.078 0.000 0.774 130 S HN 0.290 nan 8.310 nan 0.000 0.524 131 I N 0.800 121.154 120.570 -0.360 0.000 2.260 131 I HA 0.034 4.204 4.170 0.000 0.000 0.237 131 I C 2.317 177.845 176.117 -0.982 0.000 1.075 131 I CA 0.927 61.808 61.300 -0.697 0.000 1.376 131 I CB -0.344 37.117 38.000 -0.899 0.000 1.107 131 I HN 0.226 nan 8.210 nan 0.000 0.420 132 I N 1.200 121.200 120.570 -0.950 0.000 2.381 132 I HA -0.338 3.833 4.170 0.000 0.000 0.255 132 I C 1.458 177.326 176.117 -0.414 0.000 1.140 132 I CA 1.768 62.542 61.300 -0.876 0.000 1.404 132 I CB -0.398 37.356 38.000 -0.411 0.000 1.075 132 I HN 0.293 nan 8.210 nan 0.000 0.433 133 N N -0.771 117.755 118.700 -0.290 0.000 2.398 133 N HA -0.029 4.711 4.740 0.000 0.000 0.188 133 N C 0.431 175.886 175.510 -0.090 0.000 1.122 133 N CA 0.210 53.186 53.050 -0.123 0.000 0.866 133 N CB 0.180 38.613 38.487 -0.090 0.000 0.970 133 N HN 0.274 nan 8.380 nan 0.000 0.462 134 T N -1.443 113.015 114.554 -0.160 0.000 2.856 134 T HA 0.161 4.512 4.350 0.000 0.000 0.292 134 T C 1.561 176.238 174.700 -0.038 0.000 0.980 134 T CA -0.329 61.711 62.100 -0.100 0.000 1.091 134 T CB 1.304 70.088 68.868 -0.139 0.000 0.936 134 T HN 0.154 nan 8.240 nan 0.000 0.503 135 S N 3.624 119.362 115.700 0.062 0.000 2.368 135 S HA -0.266 4.204 4.470 0.000 0.000 0.226 135 S C 1.774 176.508 174.600 0.222 0.000 1.044 135 S CA 1.683 59.977 58.200 0.156 0.000 1.062 135 S CB -1.428 61.890 63.200 0.196 0.000 0.931 135 S HN 1.047 nan 8.310 nan 0.000 0.440 136 Y N 0.030 120.503 120.300 0.288 0.000 2.632 136 Y HA 0.330 4.880 4.550 0.000 0.000 0.301 136 Y C 1.743 177.845 175.900 0.337 0.000 1.172 136 Y CA -0.509 57.772 58.100 0.303 0.000 1.328 136 Y CB -0.865 37.832 38.460 0.395 0.000 1.016 136 Y HN 0.241 nan 8.280 nan 0.000 0.529 137 F N 2.401 122.284 119.950 -0.111 0.000 2.126 137 F HA -0.209 4.318 4.527 0.000 0.000 0.299 137 F C 2.578 178.424 175.800 0.077 0.000 1.096 137 F CA 1.754 59.676 58.000 -0.130 0.000 1.255 137 F CB -0.680 38.034 39.000 -0.476 0.000 0.997 137 F HN 0.240 nan 8.300 nan 0.000 0.479 138 S N 0.476 116.171 115.700 -0.009 0.000 2.402 138 S HA -0.086 4.384 4.470 0.000 0.000 0.229 138 S C 2.239 176.930 174.600 0.151 0.000 1.021 138 S CA 0.745 58.982 58.200 0.062 0.000 0.974 138 S CB -1.113 62.303 63.200 0.360 0.000 0.800 138 S HN 0.463 nan 8.310 nan 0.000 0.484 139 A N 1.446 124.363 122.820 0.162 0.000 1.841 139 A HA -0.020 4.300 4.320 0.000 0.000 0.214 139 A C 1.885 179.590 177.584 0.202 0.000 1.195 139 A CA 1.337 53.471 52.037 0.161 0.000 0.611 139 A CB -1.761 17.314 19.000 0.125 0.000 0.835 139 A HN 0.807 nan 8.150 nan 0.000 0.443 140 W N 0.434 121.777 121.300 0.073 0.000 2.290 140 W HA -0.291 4.369 4.660 0.000 0.000 0.311 140 W C 1.703 178.206 176.519 -0.027 0.000 1.238 140 W CA 2.349 59.739 57.345 0.074 0.000 1.255 140 W CB -0.328 29.321 29.460 0.314 0.000 1.145 140 W HN 0.318 nan 8.180 nan 0.000 0.506 141 L N 0.301 121.520 121.223 -0.008 0.000 2.056 141 L HA -0.149 4.191 4.340 0.000 0.000 0.207 141 L C 2.350 179.181 176.870 -0.065 0.000 1.078 141 L CA 2.041 56.751 54.840 -0.217 0.000 0.749 141 L CB -1.359 40.402 42.059 -0.498 0.000 0.901 141 L HN -0.006 nan 8.230 nan 0.000 0.433 142 V N 0.272 120.273 119.914 0.145 0.000 2.282 142 V HA -0.284 3.836 4.120 0.000 0.000 0.249 142 V C 2.641 178.795 176.094 0.101 0.000 1.057 142 V CA 1.910 64.338 62.300 0.214 0.000 1.032 142 V CB -1.722 30.251 31.823 0.250 0.000 0.645 142 V HN 0.642 nan 8.190 nan 0.000 0.447 143 G N -1.226 107.497 108.800 -0.128 0.000 2.440 143 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 143 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 143 G C 1.547 176.170 174.900 -0.462 0.000 1.154 143 G CA 1.097 45.786 45.100 -0.684 0.000 0.767 143 G HN 0.485 nan 8.290 nan 0.000 0.552 144 F N 1.045 120.577 119.950 -0.698 0.000 2.293 144 F HA 0.222 4.749 4.527 0.000 0.000 0.297 144 F C 2.460 178.070 175.800 -0.317 0.000 1.089 144 F CA 0.348 57.955 58.000 -0.654 0.000 1.377 144 F CB -0.045 38.294 39.000 -1.103 0.000 1.051 144 F HN 0.073 nan 8.300 nan 0.000 0.511 145 I N 0.064 120.559 120.570 -0.125 0.000 2.286 145 I HA -0.267 3.903 4.170 0.000 0.000 0.248 145 I C 2.338 178.404 176.117 -0.085 0.000 1.115 145 I CA 1.667 62.935 61.300 -0.054 0.000 1.392 145 I CB -0.470 37.594 38.000 0.108 0.000 1.065 145 I HN 0.129 nan 8.210 nan 0.000 0.418 146 E N 1.360 121.520 120.200 -0.067 0.000 2.118 146 E HA -0.228 4.122 4.350 0.000 0.000 0.195 146 E C 2.087 178.608 176.600 -0.133 0.000 0.992 146 E CA 1.665 58.044 56.400 -0.035 0.000 0.804 146 E CB -0.012 29.699 29.700 0.020 0.000 0.741 146 E HN 0.466 nan 8.360 nan 0.000 0.458 147 A N 0.333 123.000 122.820 -0.255 0.000 1.878 147 A HA -0.036 4.284 4.320 0.000 0.000 0.213 147 A C 1.910 179.299 177.584 -0.324 0.000 1.192 147 A CA 1.262 53.128 52.037 -0.285 0.000 0.619 147 A CB -0.160 18.645 19.000 -0.325 0.000 0.837 147 A HN 0.206 nan 8.150 nan 0.000 0.446 148 E N -0.304 119.603 120.200 -0.488 0.000 2.447 148 E HA 0.141 4.491 4.350 0.000 0.000 0.204 148 E C 1.022 177.386 176.600 -0.394 0.000 0.977 148 E CA 0.506 56.605 56.400 -0.501 0.000 0.950 148 E CB -0.063 29.128 29.700 -0.848 0.000 0.975 148 E HN 0.427 nan 8.360 nan 0.000 0.496 149 G N 0.641 109.229 108.800 -0.353 0.000 2.537 149 G HA2 0.311 4.272 3.960 0.000 0.000 0.273 149 G HA3 0.311 4.272 3.960 0.000 0.000 0.273 149 G C -0.726 173.893 174.900 -0.468 0.000 1.189 149 G CA -0.292 44.539 45.100 -0.448 0.000 0.881 149 G HN 0.196 nan 8.290 nan 0.000 0.535 150 C N 0.979 119.859 119.300 -0.700 0.000 2.482 150 C HA 0.767 5.227 4.460 0.000 0.000 0.317 150 C C -1.124 173.467 174.990 -0.664 0.000 1.197 150 C CA -1.221 57.499 59.018 -0.497 0.000 1.432 150 C CB -0.353 27.191 27.740 -0.326 0.000 2.062 150 C HN 0.507 nan 8.230 nan 0.000 0.471 151 F N 4.604 124.395 119.950 -0.265 0.000 2.426 151 F HA 0.643 5.170 4.527 0.000 0.000 0.348 151 F C 0.557 176.210 175.800 -0.245 0.000 1.124 151 F CA 0.043 57.685 58.000 -0.597 0.000 1.008 151 F CB 1.837 40.320 39.000 -0.861 0.000 1.139 151 F HN 0.698 nan 8.300 nan 0.000 0.452 152 S N 2.747 118.556 115.700 0.181 0.000 2.550 152 S HA 0.862 5.332 4.470 0.000 0.000 0.270 152 S C -1.948 172.928 174.600 0.460 0.000 1.145 152 S CA -0.648 57.762 58.200 0.350 0.000 0.852 152 S CB 1.783 65.126 63.200 0.239 0.000 1.119 152 S HN 0.342 nan 8.310 nan 0.000 0.465 153 V N 3.740 123.844 119.914 0.317 0.000 2.638 153 V HA 0.767 4.887 4.120 0.000 0.000 0.306 153 V C -1.447 174.727 176.094 0.134 0.000 1.052 153 V CA -0.525 61.832 62.300 0.094 0.000 0.885 153 V CB 1.312 33.148 31.823 0.022 0.000 0.999 153 V HN 0.999 nan 8.190 nan 0.000 0.424 154 Y N 1.682 122.026 120.300 0.074 0.000 2.609 154 Y HA 0.688 5.238 4.550 0.000 0.000 0.336 154 Y C -0.521 175.413 175.900 0.057 0.000 1.129 154 Y CA -1.555 56.580 58.100 0.059 0.000 1.040 154 Y CB 1.263 39.758 38.460 0.058 0.000 1.310 154 Y HN 0.401 nan 8.280 nan 0.000 0.460 155 K N 1.636 122.178 120.400 0.237 0.000 2.295 155 K HA 0.142 4.462 4.320 0.000 0.000 0.270 155 K C 0.460 177.230 176.600 0.284 0.000 1.011 155 K CA -0.390 56.004 56.287 0.178 0.000 0.953 155 K CB 1.350 33.930 32.500 0.134 0.000 0.956 155 K HN 0.782 nan 8.250 nan 0.000 0.477 156 L N 2.553 123.920 121.223 0.240 0.000 2.093 156 L HA -0.089 4.251 4.340 0.000 0.000 0.208 156 L C -0.230 176.740 176.870 0.167 0.000 1.085 156 L CA 1.888 56.875 54.840 0.245 0.000 0.755 156 L CB -0.074 42.131 42.059 0.242 0.000 0.904 156 L HN 0.616 nan 8.230 nan 0.000 0.435 157 N N -2.067 116.715 118.700 0.136 0.000 2.331 157 N HA 0.125 4.866 4.740 0.000 0.000 0.280 157 N C -0.294 175.265 175.510 0.082 0.000 1.155 157 N CA -0.523 52.581 53.050 0.089 0.000 0.822 157 N CB 1.873 40.397 38.487 0.062 0.000 1.619 157 N HN -0.148 nan 8.380 nan 0.000 0.476 158 K N 0.529 120.965 120.400 0.061 0.000 2.155 158 K HA -0.082 4.238 4.320 0.000 0.000 0.203 158 K C 0.709 177.336 176.600 0.045 0.000 1.052 158 K CA 1.103 57.422 56.287 0.053 0.000 0.948 158 K CB 0.135 32.659 32.500 0.041 0.000 0.728 158 K HN 0.487 nan 8.250 nan 0.000 0.448 159 D N 1.333 121.756 120.400 0.039 0.000 2.205 159 D HA -0.193 4.447 4.640 0.000 0.000 0.190 159 D C 0.712 177.035 176.300 0.038 0.000 1.002 159 D CA 1.414 55.434 54.000 0.032 0.000 0.848 159 D CB -0.336 40.480 40.800 0.026 0.000 0.975 159 D HN 0.252 nan 8.370 nan 0.000 0.449 160 D N -0.970 119.460 120.400 0.049 0.000 2.447 160 D HA 0.065 4.705 4.640 0.000 0.000 0.265 160 D C -0.233 176.113 176.300 0.076 0.000 1.250 160 D CA -0.214 53.823 54.000 0.061 0.000 1.046 160 D CB 0.687 41.529 40.800 0.069 0.000 1.095 160 D HN 0.025 nan 8.370 nan 0.000 0.555 161 D N -1.262 119.191 120.400 0.088 0.000 2.599 161 D HA 0.040 4.680 4.640 0.000 0.000 0.249 161 D C -0.484 175.865 176.300 0.081 0.000 1.313 161 D CA -0.513 53.529 54.000 0.071 0.000 0.815 161 D CB -1.069 39.753 40.800 0.038 0.000 1.077 161 D HN 0.233 nan 8.370 nan 0.000 0.492 162 Y N 1.318 121.622 120.300 0.007 0.000 2.526 162 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 162 Y C -0.286 175.612 175.900 -0.003 0.000 1.156 162 Y CA 0.181 58.281 58.100 -0.001 0.000 1.419 162 Y CB 0.438 38.897 38.460 -0.000 0.000 1.250 162 Y HN -0.017 nan 8.280 nan 0.000 0.540 163 L N 6.781 127.758 121.223 -0.410 0.000 2.342 163 L HA 0.496 4.836 4.340 0.000 0.000 0.271 163 L C -0.991 175.711 176.870 -0.281 0.000 1.008 163 L CA -1.100 53.590 54.840 -0.250 0.000 0.818 163 L CB 1.743 43.680 42.059 -0.204 0.000 1.296 163 L HN 0.488 nan 8.230 nan 0.000 0.427 164 I N 1.942 122.314 120.570 -0.329 0.000 2.465 164 I HA 0.481 4.651 4.170 0.000 0.000 0.291 164 I C 0.078 175.943 176.117 -0.420 0.000 1.014 164 I CA -0.644 60.435 61.300 -0.368 0.000 1.093 164 I CB 1.653 39.285 38.000 -0.613 0.000 1.267 164 I HN 0.553 nan 8.210 nan 0.000 0.431 165 A N 5.174 127.904 122.820 -0.151 0.000 2.260 165 A HA 0.704 5.024 4.320 0.000 0.000 0.314 165 A C 0.106 177.818 177.584 0.212 0.000 1.257 165 A CA -0.372 51.597 52.037 -0.113 0.000 0.871 165 A CB 0.508 19.087 19.000 -0.701 0.000 1.166 165 A HN 0.778 nan 8.150 nan 0.000 0.522 166 S N 1.802 117.756 115.700 0.424 0.000 2.513 166 S HA 0.778 5.248 4.470 0.000 0.000 0.299 166 S C -0.846 173.987 174.600 0.387 0.000 1.087 166 S CA -0.562 57.878 58.200 0.400 0.000 1.012 166 S CB 1.318 64.711 63.200 0.321 0.000 1.044 166 S HN 0.891 nan 8.310 nan 0.000 0.485 167 F N 3.393 123.390 119.950 0.079 0.000 2.458 167 F HA 0.623 5.150 4.527 0.000 0.000 0.336 167 F C -0.669 175.017 175.800 -0.190 0.000 1.114 167 F CA -0.709 57.146 58.000 -0.242 0.000 0.987 167 F CB 1.274 40.153 39.000 -0.201 0.000 1.130 167 F HN 0.876 nan 8.300 nan 0.000 0.458 168 D N 6.552 126.311 120.400 -1.069 0.000 2.581 168 D HA 0.531 5.171 4.640 0.000 0.000 0.232 168 D C -1.639 174.108 176.300 -0.922 0.000 1.143 168 D CA -0.410 53.114 54.000 -0.795 0.000 0.881 168 D CB 2.595 43.183 40.800 -0.353 0.000 1.500 168 D HN 0.725 nan 8.370 nan 0.000 0.458 169 I N -0.270 119.992 120.570 -0.512 0.000 2.842 169 I HA 0.635 4.805 4.170 0.000 0.000 0.297 169 I C -1.995 174.052 176.117 -0.116 0.000 1.380 169 I CA -0.402 60.695 61.300 -0.340 0.000 1.018 169 I CB 1.878 39.708 38.000 -0.282 0.000 1.311 169 I HN 0.851 nan 8.210 nan 0.000 0.439 170 A N 5.448 128.224 122.820 -0.074 0.000 2.587 170 A HA 0.903 5.223 4.320 0.000 0.000 0.293 170 A C -1.867 175.760 177.584 0.072 0.000 1.087 170 A CA -0.482 51.562 52.037 0.011 0.000 0.692 170 A CB 2.447 21.438 19.000 -0.015 0.000 1.291 170 A HN 0.519 nan 8.150 nan 0.000 0.407 171 Q N 0.399 120.263 119.800 0.106 0.000 2.320 171 Q HA 0.297 4.637 4.340 0.000 0.000 0.272 171 Q C -1.043 175.015 176.000 0.096 0.000 1.023 171 Q CA -0.581 55.305 55.803 0.139 0.000 0.855 171 Q CB 2.568 31.445 28.738 0.232 0.000 1.367 171 Q HN 0.862 nan 8.270 nan 0.000 0.406 172 R N 1.372 121.923 120.500 0.085 0.000 2.594 172 R HA 0.023 4.364 4.340 0.000 0.000 0.272 172 R C -0.241 176.107 176.300 0.080 0.000 1.074 172 R CA 0.305 56.444 56.100 0.064 0.000 1.105 172 R CB 0.403 30.738 30.300 0.057 0.000 1.008 172 R HN 0.586 nan 8.270 nan 0.000 0.472 173 D N 2.101 122.536 120.400 0.059 0.000 2.706 173 D HA -0.187 4.454 4.640 0.000 0.000 0.230 173 D C -0.232 176.120 176.300 0.088 0.000 1.184 173 D CA 1.466 55.505 54.000 0.065 0.000 0.628 173 D CB -0.510 40.333 40.800 0.071 0.000 1.019 173 D HN 0.841 nan 8.370 nan 0.000 0.415 174 G N 0.152 109.004 108.800 0.087 0.000 4.379 174 G HA2 0.097 4.058 3.960 0.000 0.000 0.290 174 G HA3 0.097 4.058 3.960 0.000 0.000 0.290 174 G C 0.799 175.750 174.900 0.085 0.000 1.065 174 G CA 0.073 45.237 45.100 0.107 0.000 0.833 174 G HN 0.097 nan 8.290 nan 0.000 0.512 175 D N 1.058 121.492 120.400 0.057 0.000 2.106 175 D HA -0.157 4.483 4.640 0.000 0.000 0.191 175 D C 2.289 178.610 176.300 0.036 0.000 0.997 175 D CA 1.132 55.157 54.000 0.042 0.000 0.834 175 D CB 0.028 40.843 40.800 0.026 0.000 0.956 175 D HN 0.364 nan 8.370 nan 0.000 0.448 176 I N -0.259 120.326 120.570 0.024 0.000 2.179 176 I HA -0.208 3.962 4.170 0.000 0.000 0.242 176 I C 2.320 178.424 176.117 -0.022 0.000 1.088 176 I CA 0.489 61.786 61.300 -0.006 0.000 1.357 176 I CB -0.251 37.740 38.000 -0.015 0.000 1.051 176 I HN 0.151 nan 8.210 nan 0.000 0.409 177 L N 0.700 121.923 121.223 0.000 0.000 2.017 177 L HA -0.201 4.139 4.340 0.000 0.000 0.208 177 L C 2.312 179.212 176.870 0.051 0.000 1.073 177 L CA 1.918 56.749 54.840 -0.015 0.000 0.745 177 L CB -0.571 41.503 42.059 0.026 0.000 0.894 177 L HN 0.112 nan 8.230 nan 0.000 0.432 178 I N -0.852 119.782 120.570 0.107 0.000 2.179 178 I HA -0.240 3.930 4.170 0.000 0.000 0.242 178 I C 2.454 178.641 176.117 0.116 0.000 1.088 178 I CA 1.436 62.825 61.300 0.148 0.000 1.357 178 I CB -1.366 36.722 38.000 0.148 0.000 1.051 178 I HN 0.262 nan 8.210 nan 0.000 0.409 179 S N 1.248 116.990 115.700 0.071 0.000 2.382 179 S HA -0.131 4.340 4.470 0.000 0.000 0.228 179 S C 2.253 176.868 174.600 0.025 0.000 1.027 179 S CA 1.258 59.492 58.200 0.056 0.000 0.991 179 S CB -0.355 62.862 63.200 0.029 0.000 0.823 179 S HN 0.548 nan 8.310 nan 0.000 0.469 180 A N 1.706 124.509 122.820 -0.029 0.000 1.877 180 A HA -0.052 4.268 4.320 0.000 0.000 0.216 180 A C 2.083 179.649 177.584 -0.031 0.000 1.186 180 A CA 1.247 53.215 52.037 -0.115 0.000 0.620 180 A CB -0.748 18.085 19.000 -0.278 0.000 0.822 180 A HN 0.479 nan 8.150 nan 0.000 0.443 181 I N -0.736 119.879 120.570 0.075 0.000 2.208 181 I HA -0.278 3.892 4.170 0.000 0.000 0.245 181 I C 2.736 178.902 176.117 0.083 0.000 1.097 181 I CA 1.788 63.188 61.300 0.167 0.000 1.363 181 I CB -0.338 37.806 38.000 0.241 0.000 1.051 181 I HN 0.451 nan 8.210 nan 0.000 0.413 182 R N 1.586 122.155 120.500 0.115 0.000 2.081 182 R HA -0.214 4.126 4.340 0.000 0.000 0.235 182 R C 2.313 178.627 176.300 0.024 0.000 1.131 182 R CA 1.652 57.835 56.100 0.137 0.000 0.960 182 R CB -0.190 30.246 30.300 0.228 0.000 0.856 182 R HN 0.232 nan 8.270 nan 0.000 0.436 183 K N -0.455 119.959 120.400 0.024 0.000 2.025 183 K HA -0.219 4.101 4.320 0.000 0.000 0.207 183 K C 2.056 178.631 176.600 -0.042 0.000 1.049 183 K CA 1.606 57.889 56.287 -0.006 0.000 0.933 183 K CB -0.374 32.116 32.500 -0.017 0.000 0.714 183 K HN 0.202 nan 8.250 nan 0.000 0.438 184 Y N 0.822 121.038 120.300 -0.139 0.000 2.151 184 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 184 Y C 1.486 177.263 175.900 -0.204 0.000 1.166 184 Y CA 1.319 59.344 58.100 -0.125 0.000 1.163 184 Y CB 0.065 38.515 38.460 -0.017 0.000 0.974 184 Y HN 0.057 nan 8.280 nan 0.000 0.511 185 L N 0.133 121.188 121.223 -0.280 0.000 2.627 185 L HA 0.072 4.412 4.340 0.000 0.000 0.233 185 L C 1.011 177.570 176.870 -0.518 0.000 1.144 185 L CA 0.759 55.241 54.840 -0.598 0.000 0.892 185 L CB -1.216 40.098 42.059 -1.242 0.000 1.039 185 L HN 0.191 nan 8.230 nan 0.000 0.442 186 S N -0.690 114.845 115.700 -0.275 0.000 3.698 186 S HA -0.205 4.265 4.470 0.000 0.000 0.338 186 S C 0.421 175.113 174.600 0.153 0.000 1.089 186 S CA 0.336 58.502 58.200 -0.056 0.000 0.991 186 S CB -2.035 61.152 63.200 -0.023 0.000 0.909 186 S HN 0.333 nan 8.310 nan 0.000 0.485 187 F N 0.892 120.887 119.950 0.074 0.000 2.412 187 F HA 0.211 4.738 4.527 0.000 0.000 0.348 187 F C 1.969 177.814 175.800 0.076 0.000 1.102 187 F CA -0.114 57.942 58.000 0.092 0.000 1.196 187 F CB 1.069 40.142 39.000 0.121 0.000 1.144 187 F HN 0.259 nan 8.300 nan 0.000 0.541 188 T N -1.987 112.727 114.554 0.266 0.000 3.014 188 T HA -0.006 4.344 4.350 0.000 0.000 0.250 188 T C 0.838 175.613 174.700 0.126 0.000 1.060 188 T CA -0.094 62.100 62.100 0.158 0.000 1.040 188 T CB -0.174 68.763 68.868 0.115 0.000 0.971 188 T HN 0.458 nan 8.240 nan 0.000 0.497 189 T N 2.984 117.608 114.554 0.117 0.000 2.897 189 T HA 0.019 4.369 4.350 0.000 0.000 0.304 189 T C 0.128 174.888 174.700 0.099 0.000 1.051 189 T CA 0.434 62.584 62.100 0.083 0.000 1.132 189 T CB 0.234 69.126 68.868 0.041 0.000 1.066 189 T HN 0.385 nan 8.240 nan 0.000 0.518 190 K N 3.029 123.480 120.400 0.085 0.000 2.322 190 K HA 0.232 4.552 4.320 0.000 0.000 0.283 190 K C -0.477 176.192 176.600 0.114 0.000 1.042 190 K CA -0.600 55.744 56.287 0.094 0.000 0.958 190 K CB 0.497 33.051 32.500 0.089 0.000 0.984 190 K HN 0.315 nan 8.250 nan 0.000 0.473 191 V N 6.015 125.997 119.914 0.113 0.000 2.446 191 V HA -0.048 4.072 4.120 0.000 0.000 0.276 191 V C -0.269 175.908 176.094 0.138 0.000 1.030 191 V CA -0.206 62.166 62.300 0.119 0.000 1.033 191 V CB -0.327 31.553 31.823 0.095 0.000 0.993 191 V HN 0.599 nan 8.190 nan 0.000 0.477 192 Y N 6.579 126.895 120.300 0.027 0.000 2.377 192 Y HA 0.489 5.039 4.550 0.000 0.000 0.330 192 Y C -0.336 175.575 175.900 0.019 0.000 1.108 192 Y CA -0.968 57.143 58.100 0.018 0.000 1.308 192 Y CB 1.200 39.665 38.460 0.008 0.000 1.216 192 Y HN 0.550 nan 8.280 nan 0.000 0.518 193 L N 7.710 128.552 121.223 -0.635 0.000 2.345 193 L HA 0.392 4.732 4.340 0.000 0.000 0.274 193 L C -0.918 175.456 176.870 -0.826 0.000 0.999 193 L CA -0.571 53.951 54.840 -0.530 0.000 0.849 193 L CB 0.318 42.236 42.059 -0.236 0.000 1.220 193 L HN 0.816 nan 8.230 nan 0.000 0.422 194 D N 2.558 122.522 120.400 -0.727 0.000 2.414 194 D HA 0.092 4.732 4.640 0.000 0.000 0.251 194 D C 0.880 177.059 176.300 -0.203 0.000 1.252 194 D CA 0.102 53.813 54.000 -0.482 0.000 0.999 194 D CB 0.692 41.423 40.800 -0.115 0.000 1.093 194 D HN 0.606 nan 8.370 nan 0.000 0.515 195 K N -1.798 118.554 120.400 -0.080 0.000 2.360 195 K HA -0.115 4.205 4.320 0.000 0.000 0.201 195 K C 1.206 177.785 176.600 -0.034 0.000 1.046 195 K CA 1.425 57.688 56.287 -0.041 0.000 0.945 195 K CB -0.660 31.838 32.500 -0.003 0.000 0.750 195 K HN 0.506 nan 8.250 nan 0.000 0.464 196 T N -2.058 112.476 114.554 -0.033 0.000 3.188 196 T HA 0.120 4.470 4.350 0.000 0.000 0.250 196 T C 0.212 174.898 174.700 -0.024 0.000 1.077 196 T CA -0.079 62.010 62.100 -0.019 0.000 0.967 196 T CB -0.443 68.422 68.868 -0.006 0.000 1.006 196 T HN 0.429 nan 8.240 nan 0.000 0.552 197 N N -0.584 118.087 118.700 -0.047 0.000 2.776 197 N HA -0.172 4.568 4.740 0.000 0.000 0.249 197 N C -0.466 175.026 175.510 -0.030 0.000 1.111 197 N CA 0.672 53.697 53.050 -0.042 0.000 0.711 197 N CB -2.030 36.446 38.487 -0.018 0.000 1.065 197 N HN 0.722 nan 8.380 nan 0.000 0.556 198 C N 0.795 120.068 119.300 -0.046 0.000 2.295 198 C HA 0.692 5.152 4.460 0.000 0.000 0.331 198 C C 0.413 175.373 174.990 -0.049 0.000 1.280 198 C CA -0.395 58.611 59.018 -0.021 0.000 1.746 198 C CB 0.024 27.760 27.740 -0.006 0.000 2.328 198 C HN 0.446 nan 8.230 nan 0.000 0.521 199 S N 5.439 121.136 115.700 -0.006 0.000 2.452 199 S HA 0.385 4.855 4.470 0.000 0.000 0.284 199 S C -0.562 174.063 174.600 0.041 0.000 1.171 199 S CA -0.344 57.857 58.200 0.002 0.000 1.064 199 S CB 0.556 63.776 63.200 0.034 0.000 0.967 199 S HN 0.734 nan 8.310 nan 0.000 0.484 200 K N 2.353 122.792 120.400 0.065 0.000 2.394 200 K HA 0.416 4.737 4.320 0.000 0.000 0.260 200 K C -1.295 175.362 176.600 0.096 0.000 0.967 200 K CA -0.750 55.591 56.287 0.091 0.000 0.855 200 K CB 1.410 34.009 32.500 0.165 0.000 1.101 200 K HN 0.339 nan 8.250 nan 0.000 0.433 201 L N 3.851 125.108 121.223 0.056 0.000 2.287 201 L HA 0.414 4.754 4.340 0.000 0.000 0.287 201 L C -1.024 175.832 176.870 -0.023 0.000 1.022 201 L CA 0.025 54.907 54.840 0.069 0.000 0.814 201 L CB 0.772 42.920 42.059 0.148 0.000 1.217 201 L HN 0.535 nan 8.230 nan 0.000 0.420 202 K N 4.977 125.363 120.400 -0.024 0.000 2.535 202 K HA 0.730 5.050 4.320 0.000 0.000 0.250 202 K C -1.736 174.808 176.600 -0.093 0.000 0.948 202 K CA -0.715 55.526 56.287 -0.077 0.000 0.796 202 K CB 1.759 34.235 32.500 -0.040 0.000 1.216 202 K HN 0.497 nan 8.250 nan 0.000 0.432 203 V N 0.477 120.309 119.914 -0.137 0.000 2.914 203 V HA 0.725 4.845 4.120 0.000 0.000 0.314 203 V C -0.058 176.057 176.094 0.034 0.000 1.084 203 V CA 0.090 62.288 62.300 -0.170 0.000 0.963 203 V CB 1.552 33.005 31.823 -0.617 0.000 1.025 203 V HN 0.991 nan 8.190 nan 0.000 0.432 204 T N -2.060 112.543 114.554 0.081 0.000 3.207 204 T HA 0.219 4.570 4.350 0.000 0.000 0.277 204 T C 0.720 175.551 174.700 0.218 0.000 0.865 204 T CA 0.598 62.809 62.100 0.185 0.000 0.857 204 T CB -0.537 68.428 68.868 0.163 0.000 1.240 204 T HN 1.555 nan 8.240 nan 0.000 0.618 205 S N 1.297 117.081 115.700 0.140 0.000 2.585 205 S HA 0.434 4.904 4.470 0.000 0.000 0.273 205 S C 1.545 176.245 174.600 0.166 0.000 1.339 205 S CA -0.289 57.978 58.200 0.111 0.000 1.028 205 S CB 1.108 64.351 63.200 0.073 0.000 0.906 205 S HN 0.099 nan 8.310 nan 0.000 0.528 206 V N 2.583 122.519 119.914 0.036 0.000 2.278 206 V HA -0.250 3.870 4.120 0.000 0.000 0.251 206 V C 2.930 179.111 176.094 0.146 0.000 1.062 206 V CA 2.582 64.907 62.300 0.041 0.000 1.038 206 V CB -1.076 30.680 31.823 -0.111 0.000 0.646 206 V HN 0.991 nan 8.190 nan 0.000 0.447 207 R N -0.409 120.158 120.500 0.112 0.000 2.081 207 R HA -0.159 4.181 4.340 0.000 0.000 0.235 207 R C 2.477 178.901 176.300 0.207 0.000 1.131 207 R CA 1.944 58.125 56.100 0.135 0.000 0.960 207 R CB -0.265 30.100 30.300 0.109 0.000 0.856 207 R HN 0.522 nan 8.270 nan 0.000 0.436 208 S N -0.285 115.547 115.700 0.220 0.000 2.387 208 S HA -0.063 4.408 4.470 0.000 0.000 0.226 208 S C 1.865 176.679 174.600 0.357 0.000 1.026 208 S CA 1.074 59.450 58.200 0.293 0.000 0.972 208 S CB 0.063 63.275 63.200 0.019 0.000 0.814 208 S HN 0.143 nan 8.310 nan 0.000 0.477 209 V N 1.828 121.937 119.914 0.324 0.000 2.343 209 V HA -0.174 3.946 4.120 0.000 0.000 0.247 209 V C 2.450 178.735 176.094 0.318 0.000 1.051 209 V CA 1.918 64.442 62.300 0.373 0.000 1.036 209 V CB -0.547 31.434 31.823 0.262 0.000 0.654 209 V HN 0.542 nan 8.190 nan 0.000 0.451 210 E N 0.276 120.628 120.200 0.252 0.000 2.106 210 E HA -0.250 4.100 4.350 0.000 0.000 0.192 210 E C 2.027 178.756 176.600 0.216 0.000 0.984 210 E CA 1.390 57.910 56.400 0.199 0.000 0.806 210 E CB -0.070 29.720 29.700 0.150 0.000 0.750 210 E HN 0.578 nan 8.360 nan 0.000 0.458 211 N N 0.666 119.520 118.700 0.256 0.000 2.104 211 N HA -0.174 4.566 4.740 0.000 0.000 0.190 211 N C 1.773 177.433 175.510 0.249 0.000 1.024 211 N CA 1.036 54.229 53.050 0.239 0.000 0.853 211 N CB -0.251 38.404 38.487 0.281 0.000 1.008 211 N HN 0.259 nan 8.380 nan 0.000 0.424 212 I N 0.692 121.454 120.570 0.319 0.000 2.233 212 I HA -0.088 4.083 4.170 0.000 0.000 0.243 212 I C 1.780 178.051 176.117 0.257 0.000 1.093 212 I CA 0.846 62.292 61.300 0.243 0.000 1.380 212 I CB -0.120 37.950 38.000 0.117 0.000 1.067 212 I HN 0.052 nan 8.210 nan 0.000 0.413 213 I N 0.400 121.155 120.570 0.308 0.000 2.163 213 I HA -0.363 3.807 4.170 0.000 0.000 0.243 213 I C 2.473 178.694 176.117 0.173 0.000 1.085 213 I CA 1.568 63.031 61.300 0.272 0.000 1.347 213 I CB -0.595 37.554 38.000 0.249 0.000 1.044 213 I HN 0.163 nan 8.210 nan 0.000 0.408 214 K N 0.208 120.710 120.400 0.169 0.000 2.044 214 K HA -0.250 4.070 4.320 0.000 0.000 0.210 214 K C 2.120 178.798 176.600 0.129 0.000 1.049 214 K CA 2.030 58.396 56.287 0.131 0.000 0.927 214 K CB -0.363 32.213 32.500 0.127 0.000 0.713 214 K HN 0.206 nan 8.250 nan 0.000 0.443 215 F N 1.593 121.570 119.950 0.046 0.000 2.051 215 F HA -0.181 4.346 4.527 0.000 0.000 0.296 215 F C 1.740 177.564 175.800 0.039 0.000 1.122 215 F CA 1.408 59.434 58.000 0.043 0.000 1.201 215 F CB -0.449 38.571 39.000 0.034 0.000 0.978 215 F HN -0.100 nan 8.300 nan 0.000 0.472 216 L N 0.010 121.137 121.223 -0.160 0.000 2.187 216 L HA -0.221 4.119 4.340 0.000 0.000 0.213 216 L C 2.371 179.185 176.870 -0.093 0.000 1.100 216 L CA 1.290 55.964 54.840 -0.276 0.000 0.765 216 L CB -0.660 41.214 42.059 -0.310 0.000 0.904 216 L HN 0.277 nan 8.230 nan 0.000 0.437 217 Q N -0.319 119.470 119.800 -0.020 0.000 2.311 217 Q HA -0.058 4.283 4.340 0.000 0.000 0.203 217 Q C 1.616 177.601 176.000 -0.025 0.000 0.954 217 Q CA 1.090 56.926 55.803 0.056 0.000 0.885 217 Q CB 0.176 28.961 28.738 0.078 0.000 0.963 217 Q HN 0.425 nan 8.270 nan 0.000 0.471 218 N N -0.851 117.784 118.700 -0.108 0.000 2.250 218 N HA 0.185 4.925 4.740 0.000 0.000 0.190 218 N C -0.416 174.991 175.510 -0.172 0.000 1.116 218 N CA 0.496 53.486 53.050 -0.099 0.000 0.881 218 N CB 0.382 38.845 38.487 -0.041 0.000 1.006 218 N HN 0.101 nan 8.380 nan 0.000 0.491 219 A N 2.612 125.213 122.820 -0.365 0.000 2.498 219 A HA 0.201 4.521 4.320 0.000 0.000 0.239 219 A C -0.892 176.585 177.584 -0.179 0.000 1.068 219 A CA -0.745 51.064 52.037 -0.379 0.000 0.766 219 A CB 0.243 18.822 19.000 -0.701 0.000 1.003 219 A HN 0.014 nan 8.150 nan 0.000 0.497 220 P HA -0.023 nan 4.420 nan 0.000 0.228 220 P C 0.228 177.464 177.300 -0.107 0.000 1.151 220 P CA 1.591 64.649 63.100 -0.071 0.000 0.770 220 P CB -0.526 31.164 31.700 -0.018 0.000 0.786 221 V N -4.239 115.594 119.914 -0.136 0.000 3.159 221 V HA 0.601 4.721 4.120 0.000 0.000 0.308 221 V C -0.821 175.150 176.094 -0.206 0.000 1.190 221 V CA -1.420 60.760 62.300 -0.201 0.000 1.037 221 V CB 2.675 34.345 31.823 -0.255 0.000 1.060 221 V HN -0.214 nan 8.190 nan 0.000 0.437 222 K N 1.808 122.044 120.400 -0.273 0.000 2.221 222 K HA 0.654 4.974 4.320 0.000 0.000 0.243 222 K C -1.275 175.219 176.600 -0.176 0.000 0.968 222 K CA -1.063 55.110 56.287 -0.191 0.000 0.846 222 K CB 1.612 33.871 32.500 -0.401 0.000 1.141 222 K HN 0.449 nan 8.250 nan 0.000 0.434 223 L N 2.262 123.523 121.223 0.063 0.000 2.559 223 L HA -0.057 4.283 4.340 0.000 0.000 0.282 223 L C 1.207 178.088 176.870 0.019 0.000 1.232 223 L CA 0.804 55.710 54.840 0.110 0.000 0.885 223 L CB -0.448 41.725 42.059 0.190 0.000 1.131 223 L HN 0.692 nan 8.230 nan 0.000 0.498 224 L N 1.659 122.899 121.223 0.028 0.000 2.500 224 L HA 0.217 4.557 4.340 0.000 0.000 0.219 224 L C 1.345 178.239 176.870 0.039 0.000 1.057 224 L CA 0.538 55.370 54.840 -0.013 0.000 0.854 224 L CB 0.263 42.287 42.059 -0.058 0.000 1.078 224 L HN 0.804 nan 8.230 nan 0.000 0.480 225 G N -1.059 107.783 108.800 0.070 0.000 3.310 225 G HA2 -0.004 3.956 3.960 0.000 0.000 0.176 225 G HA3 -0.004 3.956 3.960 0.000 0.000 0.176 225 G C 0.522 175.462 174.900 0.067 0.000 1.307 225 G CA -0.056 45.080 45.100 0.060 0.000 0.935 225 G HN -0.002 nan 8.290 nan 0.000 0.628 226 N N -0.278 118.455 118.700 0.055 0.000 2.166 226 N HA -0.123 4.617 4.740 0.000 0.000 0.186 226 N C 1.981 177.542 175.510 0.084 0.000 1.019 226 N CA 0.805 53.891 53.050 0.059 0.000 0.856 226 N CB -0.010 38.501 38.487 0.041 0.000 0.993 226 N HN 0.044 nan 8.380 nan 0.000 0.426 227 K N 1.803 122.261 120.400 0.096 0.000 2.152 227 K HA -0.120 4.200 4.320 0.000 0.000 0.206 227 K C 1.851 178.551 176.600 0.167 0.000 1.048 227 K CA 0.728 57.105 56.287 0.150 0.000 0.933 227 K CB -0.294 32.302 32.500 0.159 0.000 0.721 227 K HN 0.295 nan 8.250 nan 0.000 0.447 228 K N 0.268 120.760 120.400 0.154 0.000 2.026 228 K HA -0.126 4.194 4.320 0.000 0.000 0.208 228 K C 1.970 178.669 176.600 0.166 0.000 1.048 228 K CA 0.912 57.319 56.287 0.200 0.000 0.929 228 K CB -0.038 32.574 32.500 0.187 0.000 0.713 228 K HN -0.082 nan 8.250 nan 0.000 0.439 229 L N 1.758 123.050 121.223 0.116 0.000 2.042 229 L HA -0.196 4.144 4.340 0.000 0.000 0.210 229 L C 2.604 179.520 176.870 0.078 0.000 1.076 229 L CA 1.683 56.573 54.840 0.083 0.000 0.749 229 L CB -0.915 41.183 42.059 0.066 0.000 0.893 229 L HN 0.347 nan 8.230 nan 0.000 0.432 230 Q N -1.788 118.074 119.800 0.104 0.000 2.046 230 Q HA -0.273 4.068 4.340 0.000 0.000 0.200 230 Q C 2.364 178.417 176.000 0.090 0.000 0.975 230 Q CA 1.717 57.593 55.803 0.120 0.000 0.836 230 Q CB -0.305 28.531 28.738 0.164 0.000 0.896 230 Q HN 0.518 nan 8.270 nan 0.000 0.428 231 Y N 1.132 121.324 120.300 -0.179 0.000 2.224 231 Y HA -0.154 4.396 4.550 0.000 0.000 0.289 231 Y C 1.861 177.647 175.900 -0.190 0.000 1.146 231 Y CA 1.714 59.505 58.100 -0.515 0.000 1.182 231 Y CB 0.051 37.970 38.460 -0.901 0.000 0.983 231 Y HN 0.004 nan 8.280 nan 0.000 0.524 232 K N -0.017 120.286 120.400 -0.162 0.000 2.063 232 K HA -0.207 4.113 4.320 0.000 0.000 0.208 232 K C 2.093 178.619 176.600 -0.124 0.000 1.048 232 K CA 1.735 57.923 56.287 -0.166 0.000 0.928 232 K CB -0.454 32.041 32.500 -0.010 0.000 0.713 232 K HN 0.358 nan 8.250 nan 0.000 0.442 233 L N -0.347 120.858 121.223 -0.030 0.000 2.141 233 L HA -0.160 4.180 4.340 0.000 0.000 0.209 233 L C 2.061 178.955 176.870 0.041 0.000 1.094 233 L CA 1.119 55.966 54.840 0.012 0.000 0.763 233 L CB -0.134 41.959 42.059 0.056 0.000 0.908 233 L HN 0.324 nan 8.230 nan 0.000 0.437 234 W N -0.722 120.458 121.300 -0.200 0.000 2.409 234 W HA -0.165 4.495 4.660 0.000 0.000 0.299 234 W C 2.096 178.434 176.519 -0.302 0.000 1.203 234 W CA 0.908 58.128 57.345 -0.208 0.000 1.298 234 W CB -0.114 29.223 29.460 -0.206 0.000 1.127 234 W HN 0.048 nan 8.180 nan 0.000 0.528 235 L N 1.250 122.303 121.223 -0.284 0.000 2.056 235 L HA -0.168 4.172 4.340 0.000 0.000 0.207 235 L C 2.494 179.189 176.870 -0.291 0.000 1.078 235 L CA 2.037 56.631 54.840 -0.410 0.000 0.749 235 L CB -1.597 40.182 42.059 -0.466 0.000 0.901 235 L HN 0.024 nan 8.230 nan 0.000 0.433 236 K N -0.726 119.554 120.400 -0.201 0.000 2.147 236 K HA -0.187 4.133 4.320 0.000 0.000 0.205 236 K C 1.890 178.402 176.600 -0.146 0.000 1.049 236 K CA 1.264 57.468 56.287 -0.140 0.000 0.936 236 K CB 0.109 32.555 32.500 -0.090 0.000 0.722 236 K HN 0.466 nan 8.250 nan 0.000 0.446 237 Q N 0.070 119.765 119.800 -0.175 0.000 2.096 237 Q HA -0.082 4.258 4.340 0.000 0.000 0.197 237 Q C 2.051 177.893 176.000 -0.263 0.000 0.964 237 Q CA 0.580 56.272 55.803 -0.184 0.000 0.838 237 Q CB 0.003 28.648 28.738 -0.155 0.000 0.906 237 Q HN 0.166 nan 8.270 nan 0.000 0.444 238 L N 1.213 122.189 121.223 -0.412 0.000 2.129 238 L HA -0.210 4.130 4.340 0.000 0.000 0.212 238 L C 2.138 178.867 176.870 -0.235 0.000 1.087 238 L CA 1.719 56.285 54.840 -0.456 0.000 0.757 238 L CB -0.554 41.106 42.059 -0.665 0.000 0.896 238 L HN 0.148 nan 8.230 nan 0.000 0.434 239 R N -0.728 119.658 120.500 -0.190 0.000 2.189 239 R HA -0.092 4.248 4.340 0.000 0.000 0.223 239 R C 1.495 177.741 176.300 -0.090 0.000 1.092 239 R CA 0.770 56.798 56.100 -0.120 0.000 0.989 239 R CB -0.140 30.097 30.300 -0.106 0.000 0.876 239 R HN 0.349 nan 8.270 nan 0.000 0.457 240 K N 0.357 120.698 120.400 -0.099 0.000 2.372 240 K HA 0.223 4.543 4.320 0.000 0.000 0.200 240 K C -0.105 176.450 176.600 -0.076 0.000 1.022 240 K CA 0.113 56.353 56.287 -0.077 0.000 1.125 240 K CB 0.674 33.130 32.500 -0.073 0.000 0.855 240 K HN 0.075 nan 8.250 nan 0.000 0.524 241 I N 1.430 121.957 120.570 -0.072 0.000 2.359 241 I HA 0.037 4.207 4.170 0.000 0.000 0.284 241 I C 1.068 177.167 176.117 -0.030 0.000 1.018 241 I CA -0.336 60.932 61.300 -0.052 0.000 1.173 241 I CB 1.791 39.793 38.000 0.004 0.000 1.326 241 I HN 0.034 nan 8.210 nan 0.000 0.462 242 S N 6.007 121.669 115.700 -0.064 0.000 2.380 242 S HA -0.321 4.149 4.470 0.000 0.000 0.229 242 S C 1.992 176.546 174.600 -0.078 0.000 1.050 242 S CA 1.877 60.042 58.200 -0.058 0.000 1.100 242 S CB -0.495 62.674 63.200 -0.052 0.000 0.984 242 S HN 0.814 nan 8.310 nan 0.000 0.434 243 R N 0.712 121.126 120.500 -0.144 0.000 2.139 243 R HA -0.195 4.145 4.340 0.000 0.000 0.243 243 R C 1.780 177.903 176.300 -0.294 0.000 1.145 243 R CA 1.805 57.762 56.100 -0.239 0.000 0.976 243 R CB -0.501 29.602 30.300 -0.327 0.000 0.866 243 R HN 0.517 nan 8.270 nan 0.000 0.449 244 Y N 0.236 120.468 120.300 -0.114 0.000 2.347 244 Y HA 0.175 4.725 4.550 0.000 0.000 0.294 244 Y C 2.757 178.591 175.900 -0.110 0.000 1.117 244 Y CA 0.941 58.966 58.100 -0.126 0.000 1.184 244 Y CB -0.052 38.289 38.460 -0.199 0.000 1.047 244 Y HN 0.038 nan 8.280 nan 0.000 0.546 245 S N 0.128 115.851 115.700 0.039 0.000 2.359 245 S HA -0.222 4.248 4.470 0.000 0.000 0.224 245 S C 1.870 176.463 174.600 -0.012 0.000 1.035 245 S CA 1.757 59.952 58.200 -0.007 0.000 1.018 245 S CB -0.226 62.959 63.200 -0.025 0.000 0.876 245 S HN 0.446 nan 8.310 nan 0.000 0.448 246 E N 0.662 120.850 120.200 -0.021 0.000 2.028 246 E HA -0.132 4.218 4.350 0.000 0.000 0.191 246 E C 2.113 178.705 176.600 -0.014 0.000 0.988 246 E CA 1.236 57.623 56.400 -0.022 0.000 0.799 246 E CB -0.046 29.636 29.700 -0.031 0.000 0.755 246 E HN 0.241 nan 8.360 nan 0.000 0.447 247 K N 0.305 120.696 120.400 -0.015 0.000 2.044 247 K HA 0.059 4.379 4.320 0.000 0.000 0.204 247 K C 0.129 176.739 176.600 0.016 0.000 1.049 247 K CA 0.674 56.960 56.287 -0.002 0.000 0.945 247 K CB 0.047 32.541 32.500 -0.010 0.000 0.724 247 K HN -0.012 nan 8.250 nan 0.000 0.440 248 I N 2.289 122.876 120.570 0.029 0.000 2.428 248 I HA 0.090 4.260 4.170 0.000 0.000 0.289 248 I C 0.015 176.141 176.117 0.015 0.000 1.019 248 I CA -0.535 60.787 61.300 0.037 0.000 1.351 248 I CB 1.267 39.301 38.000 0.058 0.000 1.412 248 I HN 0.062 nan 8.210 nan 0.000 0.513 249 K N 7.123 127.534 120.400 0.018 0.000 2.310 249 K HA 0.402 4.722 4.320 0.000 0.000 0.290 249 K C -0.830 175.773 176.600 0.004 0.000 1.077 249 K CA -0.310 55.982 56.287 0.009 0.000 0.922 249 K CB 0.317 32.825 32.500 0.015 0.000 1.057 249 K HN 0.479 nan 8.250 nan 0.000 0.479 250 I N 7.672 128.231 120.570 -0.019 0.000 2.315 250 I HA 0.215 4.385 4.170 0.000 0.000 0.291 250 I C -1.645 174.454 176.117 -0.029 0.000 1.006 250 I CA -2.213 59.061 61.300 -0.042 0.000 1.265 250 I CB 1.187 39.130 38.000 -0.095 0.000 1.387 250 I HN 0.550 nan 8.210 nan 0.000 0.475 251 P HA 0.112 nan 4.420 nan 0.000 0.271 251 P C 0.033 177.338 177.300 0.007 0.000 1.220 251 P CA -0.124 62.990 63.100 0.024 0.000 0.768 251 P CB 1.429 33.180 31.700 0.084 0.000 0.848 252 S N 1.699 117.406 115.700 0.011 0.000 2.535 252 S HA 0.078 4.548 4.470 0.000 0.000 0.214 252 S C 0.663 175.277 174.600 0.024 0.000 0.980 252 S CA 0.014 58.215 58.200 0.002 0.000 0.907 252 S CB -0.261 62.934 63.200 -0.010 0.000 0.790 252 S HN 0.446 nan 8.310 nan 0.000 0.510 253 N N 0.915 119.645 118.700 0.049 0.000 2.644 253 N HA 0.266 5.006 4.740 0.000 0.000 0.313 253 N C -0.961 174.590 175.510 0.068 0.000 1.863 253 N CA -0.266 52.809 53.050 0.041 0.000 0.918 253 N CB 0.332 38.825 38.487 0.010 0.000 1.320 253 N HN 0.336 nan 8.380 nan 0.000 0.490 254 Y N 0.000 120.301 120.300 0.002 0.000 2.660 254 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 254 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 254 Y CB 0.000 38.520 38.460 0.100 0.000 1.050 254 Y HN 0.000 nan 8.280 nan 0.000 0.758