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 3daz_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.303 175.328 -0.042 0.000 0.993 4 H CA 0.000 56.022 56.048 -0.044 0.000 1.023 4 H CB 0.000 29.671 29.762 -0.152 0.000 1.292 5 W N 2.265 123.469 121.300 -0.161 0.000 2.161 5 W HA 0.590 5.275 4.660 0.042 0.000 0.344 5 W C -0.490 175.901 176.519 -0.213 0.000 1.262 5 W CA 0.269 57.511 57.345 -0.171 0.000 1.270 5 W CB 0.192 29.380 29.460 -0.453 0.000 1.126 5 W HN 0.743 nan 8.180 nan 0.000 0.598 6 G N 0.783 109.664 108.800 0.136 0.000 2.635 6 G HA2 0.355 4.318 3.960 0.005 0.000 0.194 6 G HA3 0.355 4.318 3.960 0.005 0.000 0.194 6 G C -1.787 173.046 174.900 -0.111 0.000 1.198 6 G CA -0.689 44.284 45.100 -0.212 0.000 0.972 6 G HN 0.477 nan 8.290 nan 0.000 0.520 7 Y N 0.794 121.047 120.300 -0.078 0.000 2.707 7 Y HA 0.463 5.009 4.550 -0.007 0.000 0.249 7 Y C 1.450 177.278 175.900 -0.120 0.000 1.166 7 Y CA -0.091 57.980 58.100 -0.049 0.000 1.184 7 Y CB 1.175 39.614 38.460 -0.036 0.000 1.240 7 Y HN 0.678 nan 8.280 nan 0.000 0.547 8 G N 0.638 109.420 108.800 -0.031 0.000 2.543 8 G HA2 0.151 4.114 3.960 0.005 0.000 0.290 8 G HA3 0.151 4.114 3.960 0.005 0.000 0.290 8 G C 0.876 175.735 174.900 -0.067 0.000 1.310 8 G CA -0.527 44.556 45.100 -0.027 0.000 1.025 8 G HN 0.178 nan 8.290 nan 0.000 0.502 9 K N -0.822 119.493 120.400 -0.142 0.000 2.217 9 K HA -0.048 4.275 4.320 0.005 0.000 0.202 9 K C 1.183 177.566 176.600 -0.363 0.000 1.051 9 K CA 1.041 57.163 56.287 -0.275 0.000 0.952 9 K CB -0.074 32.191 32.500 -0.392 0.000 0.736 9 K HN 0.580 nan 8.250 nan 0.000 0.453 10 H N 1.265 120.277 119.070 -0.097 0.000 2.539 10 H HA 0.102 4.659 4.556 0.002 0.000 0.269 10 H C 0.413 175.414 175.328 -0.545 0.000 0.980 10 H CA 0.625 56.517 56.048 -0.261 0.000 1.152 10 H CB 0.293 29.961 29.762 -0.156 0.000 1.407 10 H HN 0.463 nan 8.280 nan 0.000 0.564 11 N N -0.172 118.404 118.700 -0.206 0.000 2.193 11 N HA 0.060 4.803 4.740 0.005 0.000 0.236 11 N C 0.666 176.268 175.510 0.153 0.000 1.347 11 N CA -0.023 52.980 53.050 -0.078 0.000 0.812 11 N CB -0.127 38.368 38.487 0.014 0.000 1.297 11 N HN 0.050 nan 8.380 nan 0.000 0.499 12 G N 1.196 110.032 108.800 0.060 0.000 2.563 12 G HA2 0.363 4.326 3.960 0.005 0.000 0.283 12 G HA3 0.363 4.326 3.960 0.005 0.000 0.283 12 G C -1.558 173.015 174.900 -0.545 0.000 1.309 12 G CA -1.260 43.781 45.100 -0.098 0.000 1.022 12 G HN -0.107 nan 8.290 nan 0.000 0.501 13 P HA -0.111 nan 4.420 nan 0.000 0.217 13 P C 1.435 178.232 177.300 -0.838 0.000 1.148 13 P CA 1.040 63.057 63.100 -1.805 0.000 0.834 13 P CB 0.269 31.267 31.700 -1.170 0.000 0.783 14 E N -2.066 117.874 120.200 -0.433 0.000 2.482 14 E HA -0.101 4.252 4.350 0.005 0.000 0.196 14 E C 1.445 177.959 176.600 -0.144 0.000 1.047 14 E CA 0.733 56.980 56.400 -0.256 0.000 0.869 14 E CB -0.600 28.951 29.700 -0.247 0.000 0.836 14 E HN 0.543 nan 8.360 nan 0.000 0.520 15 H N -1.965 117.077 119.070 -0.047 0.000 2.654 15 H HA 0.017 4.577 4.556 0.007 0.000 0.264 15 H C 1.134 176.565 175.328 0.172 0.000 0.954 15 H CA -0.017 56.078 56.048 0.079 0.000 1.199 15 H CB 0.254 30.069 29.762 0.088 0.000 1.446 15 H HN 0.203 nan 8.280 nan 0.000 0.516 16 W N 1.805 123.197 121.300 0.154 0.000 2.350 16 W HA -0.146 4.518 4.660 0.007 0.000 0.289 16 W C 2.401 178.988 176.519 0.112 0.000 1.215 16 W CA 1.425 58.849 57.345 0.131 0.000 1.236 16 W CB -1.208 28.264 29.460 0.020 0.000 1.130 16 W HN 0.571 nan 8.180 nan 0.000 0.541 17 H N -0.918 118.317 119.070 0.276 0.000 2.518 17 H HA -0.004 4.555 4.556 0.005 0.000 0.289 17 H C 1.749 177.139 175.328 0.103 0.000 1.051 17 H CA 1.710 57.858 56.048 0.167 0.000 1.280 17 H CB -0.576 29.236 29.762 0.084 0.000 1.380 17 H HN 0.033 nan 8.280 nan 0.000 0.566 18 K N 0.124 120.151 120.400 -0.621 0.000 2.148 18 K HA -0.087 4.236 4.320 0.005 0.000 0.204 18 K C 1.037 177.510 176.600 -0.212 0.000 1.050 18 K CA 1.357 57.410 56.287 -0.391 0.000 0.942 18 K CB 0.220 32.529 32.500 -0.318 0.000 0.724 18 K HN 0.455 nan 8.250 nan 0.000 0.446 19 D N -0.753 119.514 120.400 -0.223 0.000 2.355 19 D HA 0.043 4.686 4.640 0.005 0.000 0.206 19 D C -0.329 175.442 176.300 -0.882 0.000 1.010 19 D CA 0.639 54.323 54.000 -0.525 0.000 0.875 19 D CB 0.512 40.937 40.800 -0.625 0.000 0.966 19 D HN 0.031 nan 8.370 nan 0.000 0.512 20 F N 0.974 120.906 119.950 -0.030 0.000 2.686 20 F HA 0.276 4.805 4.527 0.003 0.000 0.365 20 F C -1.778 174.040 175.800 0.029 0.000 1.196 20 F CA -1.894 56.086 58.000 -0.034 0.000 1.198 20 F CB 1.820 40.752 39.000 -0.115 0.000 1.454 20 F HN -0.225 nan 8.300 nan 0.000 0.539 21 P HA -0.134 nan 4.420 nan 0.000 0.225 21 P C 1.898 179.276 177.300 0.130 0.000 1.148 21 P CA 1.077 64.254 63.100 0.128 0.000 0.779 21 P CB 0.632 32.374 31.700 0.070 0.000 0.780 22 I N -0.399 120.246 120.570 0.125 0.000 2.850 22 I HA -0.202 3.970 4.170 0.005 0.000 0.266 22 I C 1.885 178.068 176.117 0.110 0.000 1.257 22 I CA 0.666 62.026 61.300 0.100 0.000 1.465 22 I CB -0.237 37.812 38.000 0.082 0.000 1.091 22 I HN -0.107 nan 8.210 nan 0.000 0.467 23 A N 0.569 123.483 122.820 0.157 0.000 2.032 23 A HA -0.228 4.095 4.320 0.005 0.000 0.221 23 A C 1.892 179.540 177.584 0.106 0.000 1.165 23 A CA 1.475 53.611 52.037 0.164 0.000 0.645 23 A CB -0.339 18.820 19.000 0.264 0.000 0.807 23 A HN 0.456 nan 8.150 nan 0.000 0.453 24 K N -0.017 120.436 120.400 0.088 0.000 2.814 24 K HA 0.266 4.589 4.320 0.005 0.000 0.213 24 K C 0.663 177.286 176.600 0.039 0.000 1.113 24 K CA 0.048 56.358 56.287 0.038 0.000 1.145 24 K CB 0.488 32.992 32.500 0.007 0.000 0.948 24 K HN 0.398 nan 8.250 nan 0.000 0.464 25 G N 0.387 109.218 108.800 0.053 0.000 2.557 25 G HA2 0.040 4.003 3.960 0.005 0.000 0.292 25 G HA3 0.040 4.003 3.960 0.005 0.000 0.292 25 G C 0.452 175.381 174.900 0.048 0.000 1.237 25 G CA -0.382 44.749 45.100 0.051 0.000 0.978 25 G HN 0.149 nan 8.290 nan 0.000 0.498 26 E N -0.688 119.542 120.200 0.050 0.000 2.478 26 E HA -0.016 4.337 4.350 0.005 0.000 0.194 26 E C 1.037 177.681 176.600 0.073 0.000 1.045 26 E CA 0.319 56.750 56.400 0.051 0.000 0.868 26 E CB 0.326 30.053 29.700 0.045 0.000 0.885 26 E HN 0.618 nan 8.360 nan 0.000 0.505 27 R N 0.410 120.964 120.500 0.090 0.000 2.647 27 R HA 0.222 4.565 4.340 0.005 0.000 0.295 27 R C -0.216 176.180 176.300 0.159 0.000 1.267 27 R CA -0.404 55.776 56.100 0.133 0.000 1.386 27 R CB 0.271 30.650 30.300 0.132 0.000 1.309 27 R HN -0.226 nan 8.270 nan 0.000 0.692 28 Q N 0.894 120.773 119.800 0.132 0.000 2.306 28 Q HA 0.382 4.725 4.340 0.005 0.000 0.241 28 Q C -0.426 175.666 176.000 0.153 0.000 0.948 28 Q CA -0.051 55.830 55.803 0.130 0.000 0.886 28 Q CB 2.041 30.830 28.738 0.085 0.000 1.227 28 Q HN 0.356 nan 8.270 nan 0.000 0.457 29 S N 1.988 117.774 115.700 0.143 0.000 2.600 29 S HA 0.668 5.141 4.470 0.005 0.000 0.300 29 S C -2.311 172.257 174.600 -0.052 0.000 1.087 29 S CA -1.132 57.097 58.200 0.049 0.000 0.965 29 S CB 1.996 65.224 63.200 0.047 0.000 1.089 29 S HN 0.449 nan 8.310 nan 0.000 0.496 30 P HA 0.536 nan 4.420 nan 0.000 0.293 30 P C -0.969 176.140 177.300 -0.319 0.000 1.304 30 P CA -0.442 62.304 63.100 -0.589 0.000 0.767 30 P CB 0.501 31.659 31.700 -0.904 0.000 1.247 31 V N -4.690 115.025 119.914 -0.331 0.000 3.181 31 V HA 0.562 4.685 4.120 0.005 0.000 0.308 31 V C -0.917 175.090 176.094 -0.145 0.000 1.214 31 V CA -1.094 61.073 62.300 -0.221 0.000 1.053 31 V CB 1.421 33.032 31.823 -0.354 0.000 1.069 31 V HN 0.419 nan 8.190 nan 0.000 0.441 32 D N 0.740 121.057 120.400 -0.139 0.000 2.308 32 D HA 0.448 5.091 4.640 0.005 0.000 0.251 32 D C -0.369 175.822 176.300 -0.182 0.000 1.127 32 D CA -0.112 53.816 54.000 -0.120 0.000 0.876 32 D CB 0.913 41.652 40.800 -0.103 0.000 1.176 32 D HN 0.641 nan 8.370 nan 0.000 0.446 33 I N 3.651 124.089 120.570 -0.220 0.000 2.291 33 I HA 0.113 4.286 4.170 0.005 0.000 0.292 33 I C 0.265 176.187 176.117 -0.325 0.000 1.064 33 I CA -0.442 60.634 61.300 -0.374 0.000 1.269 33 I CB 0.858 38.460 38.000 -0.664 0.000 1.418 33 I HN 0.359 nan 8.210 nan 0.000 0.485 34 D N 5.654 125.915 120.400 -0.233 0.000 2.365 34 D HA 0.026 4.669 4.640 0.005 0.000 0.237 34 D C 1.328 177.538 176.300 -0.150 0.000 1.190 34 D CA -0.091 53.825 54.000 -0.141 0.000 0.867 34 D CB 1.358 42.117 40.800 -0.068 0.000 1.050 34 D HN 0.655 nan 8.370 nan 0.000 0.491 35 T N 1.020 115.469 114.554 -0.176 0.000 2.995 35 T HA -0.125 4.228 4.350 0.005 0.000 0.269 35 T C 1.392 175.992 174.700 -0.167 0.000 1.091 35 T CA 1.035 63.039 62.100 -0.159 0.000 1.128 35 T CB -0.278 68.511 68.868 -0.132 0.000 0.891 35 T HN 0.490 nan 8.240 nan 0.000 0.492 36 H N 0.950 120.031 119.070 0.018 0.000 2.512 36 H HA 0.160 4.719 4.556 0.005 0.000 0.279 36 H C 2.485 177.817 175.328 0.008 0.000 0.999 36 H CA 1.378 57.438 56.048 0.018 0.000 1.283 36 H CB 0.325 30.091 29.762 0.008 0.000 1.421 36 H HN 0.579 nan 8.280 nan 0.000 0.554 37 T N -2.134 112.470 114.554 0.083 0.000 3.054 37 T HA 0.396 4.749 4.350 0.005 0.000 0.255 37 T C 0.971 175.686 174.700 0.026 0.000 1.035 37 T CA -0.057 62.071 62.100 0.047 0.000 0.941 37 T CB -0.008 68.875 68.868 0.025 0.000 1.026 37 T HN 0.269 nan 8.240 nan 0.000 0.533 38 A N 1.551 124.381 122.820 0.016 0.000 2.462 38 A HA 0.543 4.865 4.320 0.005 0.000 0.243 38 A C 0.192 177.811 177.584 0.057 0.000 1.076 38 A CA -0.391 51.671 52.037 0.043 0.000 0.773 38 A CB 0.121 19.172 19.000 0.086 0.000 1.010 38 A HN 0.507 nan 8.150 nan 0.000 0.493 39 K N 1.800 122.235 120.400 0.058 0.000 2.234 39 K HA 0.327 4.650 4.320 0.005 0.000 0.277 39 K C -0.788 175.836 176.600 0.040 0.000 1.038 39 K CA -0.416 55.900 56.287 0.047 0.000 0.888 39 K CB 0.326 32.844 32.500 0.030 0.000 1.091 39 K HN 0.584 nan 8.250 nan 0.000 0.467 40 Y N 3.503 123.746 120.300 -0.095 0.000 2.632 40 Y HA 0.098 4.650 4.550 0.005 0.000 0.329 40 Y C -0.595 175.254 175.900 -0.085 0.000 1.174 40 Y CA 0.216 58.231 58.100 -0.142 0.000 1.469 40 Y CB 0.504 38.877 38.460 -0.144 0.000 1.242 40 Y HN 0.656 nan 8.280 nan 0.000 0.540 41 D N 8.930 128.916 120.400 -0.689 0.000 2.440 41 D HA 0.298 4.941 4.640 0.005 0.000 0.252 41 D C -2.322 173.528 176.300 -0.750 0.000 1.180 41 D CA -2.479 51.185 54.000 -0.559 0.000 0.894 41 D CB 1.628 42.285 40.800 -0.239 0.000 1.111 41 D HN 0.341 nan 8.370 nan 0.000 0.544 42 P HA -0.044 nan 4.420 nan 0.000 0.242 42 P C 0.958 178.129 177.300 -0.214 0.000 1.197 42 P CA 0.344 63.148 63.100 -0.493 0.000 0.765 42 P CB 0.090 31.642 31.700 -0.248 0.000 0.936 43 S N -1.065 114.521 115.700 -0.189 0.000 2.522 43 S HA 0.005 4.478 4.470 0.005 0.000 0.227 43 S C 0.944 175.504 174.600 -0.066 0.000 0.986 43 S CA -0.050 58.093 58.200 -0.095 0.000 0.929 43 S CB -1.040 62.117 63.200 -0.071 0.000 0.769 43 S HN 0.076 nan 8.310 nan 0.000 0.529 44 L N 2.447 123.614 121.223 -0.094 0.000 2.416 44 L HA 0.267 4.610 4.340 0.005 0.000 0.272 44 L C 0.489 177.375 176.870 0.028 0.000 1.161 44 L CA -0.211 54.621 54.840 -0.012 0.000 0.845 44 L CB 0.640 42.678 42.059 -0.035 0.000 1.119 44 L HN 0.199 nan 8.230 nan 0.000 0.464 45 K N 3.631 124.076 120.400 0.076 0.000 2.090 45 K HA 0.446 4.769 4.320 0.005 0.000 0.249 45 K C -2.359 174.320 176.600 0.131 0.000 0.995 45 K CA -1.841 54.486 56.287 0.066 0.000 0.914 45 K CB 0.395 32.913 32.500 0.029 0.000 1.057 45 K HN 0.253 nan 8.250 nan 0.000 0.462 46 P HA 0.038 nan 4.420 nan 0.000 0.269 46 P C -0.285 177.042 177.300 0.045 0.000 1.209 46 P CA -0.035 63.130 63.100 0.108 0.000 0.776 46 P CB 0.395 32.120 31.700 0.040 0.000 0.876 47 L N 1.320 122.553 121.223 0.018 0.000 2.456 47 L HA 0.137 4.480 4.340 0.005 0.000 0.272 47 L C 0.902 177.693 176.870 -0.132 0.000 1.189 47 L CA 0.496 55.250 54.840 -0.143 0.000 0.846 47 L CB 0.355 42.282 42.059 -0.220 0.000 1.111 47 L HN 0.381 nan 8.230 nan 0.000 0.475 48 S N 2.798 118.396 115.700 -0.170 0.000 2.601 48 S HA 0.469 4.942 4.470 0.005 0.000 0.312 48 S C -0.710 173.750 174.600 -0.233 0.000 1.107 48 S CA -0.692 57.411 58.200 -0.161 0.000 1.129 48 S CB 0.729 63.858 63.200 -0.118 0.000 0.982 48 S HN 0.276 nan 8.310 nan 0.000 0.469 49 V N 4.943 124.685 119.914 -0.287 0.000 2.370 49 V HA 0.488 4.611 4.120 0.005 0.000 0.279 49 V C -0.015 175.845 176.094 -0.391 0.000 1.029 49 V CA -0.534 61.477 62.300 -0.481 0.000 0.870 49 V CB 1.507 32.939 31.823 -0.651 0.000 0.984 49 V HN 0.867 nan 8.190 nan 0.000 0.451 50 S N 4.959 120.468 115.700 -0.318 0.000 2.406 50 S HA 0.444 4.916 4.470 0.005 0.000 0.224 50 S C -0.373 174.274 174.600 0.079 0.000 1.426 50 S CA -0.358 57.776 58.200 -0.110 0.000 1.179 50 S CB 0.140 63.309 63.200 -0.052 0.000 1.042 50 S HN 0.665 nan 8.310 nan 0.000 0.479 51 Y N 1.651 121.933 120.300 -0.030 0.000 2.531 51 Y HA 0.127 4.682 4.550 0.007 0.000 0.249 51 Y C 1.856 177.750 175.900 -0.011 0.000 1.168 51 Y CA -1.419 56.665 58.100 -0.027 0.000 1.226 51 Y CB -0.138 38.300 38.460 -0.037 0.000 1.177 51 Y HN 0.593 nan 8.280 nan 0.000 0.527 52 D N -0.702 119.774 120.400 0.127 0.000 2.219 52 D HA -0.153 4.489 4.640 0.005 0.000 0.205 52 D C 0.695 177.037 176.300 0.070 0.000 0.970 52 D CA 1.015 55.060 54.000 0.076 0.000 0.851 52 D CB 0.126 40.950 40.800 0.039 0.000 0.943 52 D HN 0.228 nan 8.370 nan 0.000 0.488 53 Q N 0.557 120.403 119.800 0.077 0.000 2.222 53 Q HA 0.348 4.690 4.340 0.005 0.000 0.206 53 Q C 0.292 176.344 176.000 0.088 0.000 0.877 53 Q CA -0.227 55.617 55.803 0.068 0.000 0.958 53 Q CB 0.629 29.399 28.738 0.055 0.000 1.075 53 Q HN 0.339 nan 8.270 nan 0.000 0.483 54 A N 1.088 123.971 122.820 0.104 0.000 2.531 54 A HA 0.256 4.578 4.320 0.005 0.000 0.236 54 A C 0.067 177.782 177.584 0.219 0.000 1.062 54 A CA 0.463 52.587 52.037 0.146 0.000 0.760 54 A CB 0.265 19.317 19.000 0.087 0.000 0.995 54 A HN 0.112 nan 8.150 nan 0.000 0.501 55 T N 2.461 117.194 114.554 0.297 0.000 2.934 55 T HA 0.442 4.795 4.350 0.005 0.000 0.328 55 T C 0.195 174.994 174.700 0.165 0.000 1.068 55 T CA -0.091 62.130 62.100 0.201 0.000 1.018 55 T CB 0.552 69.492 68.868 0.119 0.000 1.009 55 T HN 0.929 nan 8.240 nan 0.000 0.471 56 S N 3.255 118.939 115.700 -0.026 0.000 2.580 56 S HA 0.485 4.958 4.470 0.005 0.000 0.274 56 S C 0.894 175.359 174.600 -0.225 0.000 1.329 56 S CA -0.789 57.117 58.200 -0.490 0.000 1.036 56 S CB 0.866 63.790 63.200 -0.460 0.000 0.919 56 S HN 0.585 nan 8.310 nan 0.000 0.515 57 L N 0.524 121.610 121.223 -0.228 0.000 2.515 57 L HA 0.483 4.826 4.340 0.005 0.000 0.202 57 L C 1.241 178.080 176.870 -0.052 0.000 1.056 57 L CA 0.071 54.852 54.840 -0.099 0.000 0.847 57 L CB 0.128 42.143 42.059 -0.073 0.000 1.131 57 L HN 0.691 nan 8.230 nan 0.000 0.484 58 R N -0.210 120.249 120.500 -0.068 0.000 2.710 58 R HA 0.556 4.899 4.340 0.005 0.000 0.270 58 R C -2.000 174.235 176.300 -0.108 0.000 1.021 58 R CA -0.579 55.497 56.100 -0.040 0.000 0.889 58 R CB 2.798 33.059 30.300 -0.064 0.000 1.243 58 R HN -0.016 nan 8.270 nan 0.000 0.464 59 I N 3.515 123.995 120.570 -0.151 0.000 2.509 59 I HA 0.503 4.676 4.170 0.005 0.000 0.293 59 I C -1.773 174.239 176.117 -0.174 0.000 1.020 59 I CA -1.074 60.059 61.300 -0.279 0.000 1.088 59 I CB 1.757 39.412 38.000 -0.575 0.000 1.267 59 I HN 0.585 nan 8.210 nan 0.000 0.430 60 L N 7.787 128.935 121.223 -0.125 0.000 2.408 60 L HA 0.531 4.874 4.340 0.005 0.000 0.268 60 L C -1.218 175.629 176.870 -0.038 0.000 0.986 60 L CA -0.316 54.474 54.840 -0.083 0.000 0.820 60 L CB 1.747 43.757 42.059 -0.081 0.000 1.303 60 L HN 0.606 nan 8.230 nan 0.000 0.411 61 N N 2.919 121.600 118.700 -0.033 0.000 2.415 61 N HA 0.127 4.870 4.740 0.005 0.000 0.246 61 N C -0.173 175.314 175.510 -0.039 0.000 1.078 61 N CA -0.154 52.897 53.050 0.001 0.000 0.942 61 N CB 0.577 39.067 38.487 0.005 0.000 1.140 61 N HN 0.781 nan 8.380 nan 0.000 0.501 62 N N 3.137 121.777 118.700 -0.101 0.000 2.268 62 N HA 0.140 4.883 4.740 0.005 0.000 0.204 62 N C 1.045 176.485 175.510 -0.117 0.000 1.124 62 N CA 0.324 53.288 53.050 -0.144 0.000 0.838 62 N CB 0.005 38.343 38.487 -0.249 0.000 0.994 62 N HN 0.640 nan 8.380 nan 0.000 0.489 63 G N 0.534 109.318 108.800 -0.027 0.000 2.217 63 G HA2 -0.353 3.610 3.960 0.005 0.000 0.246 63 G HA3 -0.353 3.610 3.960 0.005 0.000 0.246 63 G C 0.609 175.644 174.900 0.225 0.000 0.990 63 G CA 0.673 45.823 45.100 0.083 0.000 0.627 63 G HN 0.768 nan 8.290 nan 0.000 0.522 64 H N -1.533 117.634 119.070 0.162 0.000 3.622 64 H HA 0.794 5.363 4.556 0.020 0.000 0.259 64 H C 0.713 176.157 175.328 0.194 0.000 1.145 64 H CA 0.818 57.040 56.048 0.291 0.000 1.178 64 H CB 0.117 30.028 29.762 0.249 0.000 1.542 64 H HN 1.342 nan 8.280 nan 0.000 0.586 65 A N 0.476 123.261 122.820 -0.058 0.000 2.467 65 A HA 0.528 4.851 4.320 0.005 0.000 0.301 65 A C -1.817 175.787 177.584 0.034 0.000 1.126 65 A CA -0.703 51.322 52.037 -0.020 0.000 0.632 65 A CB 0.439 19.367 19.000 -0.121 0.000 1.331 65 A HN 0.367 nan 8.150 nan 0.000 0.482 66 F N 0.105 120.119 119.950 0.106 0.000 2.480 66 F HA 0.848 5.366 4.527 -0.015 0.000 0.329 66 F C -0.465 175.311 175.800 -0.041 0.000 1.091 66 F CA -1.182 56.791 58.000 -0.044 0.000 0.972 66 F CB 1.256 40.178 39.000 -0.131 0.000 1.150 66 F HN 0.307 nan 8.300 nan 0.000 0.467 67 N N 1.651 120.355 118.700 0.005 0.000 2.321 67 N HA 0.504 5.247 4.740 0.005 0.000 0.299 67 N C -1.352 174.036 175.510 -0.203 0.000 1.048 67 N CA -0.677 52.315 53.050 -0.096 0.000 0.836 67 N CB 2.468 40.897 38.487 -0.096 0.000 1.269 67 N HN 0.526 nan 8.380 nan 0.000 0.486 68 V N 1.781 121.414 119.914 -0.468 0.000 2.407 68 V HA 0.275 4.398 4.120 0.005 0.000 0.278 68 V C 0.283 176.126 176.094 -0.419 0.000 1.037 68 V CA -0.560 61.377 62.300 -0.605 0.000 0.900 68 V CB 0.932 32.088 31.823 -1.111 0.000 0.983 68 V HN 0.535 nan 8.190 nan 0.000 0.459 69 E N 3.801 123.807 120.200 -0.323 0.000 2.214 69 E HA 0.619 4.971 4.350 0.005 0.000 0.274 69 E C -1.409 174.997 176.600 -0.325 0.000 0.977 69 E CA -0.398 55.899 56.400 -0.172 0.000 0.827 69 E CB 1.931 31.566 29.700 -0.110 0.000 1.130 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.557 120.500 119.950 -0.013 0.000 2.579 70 F HA 0.169 4.700 4.527 0.006 0.000 0.324 70 F C 0.249 176.072 175.800 0.039 0.000 1.058 70 F CA -1.062 56.952 58.000 0.023 0.000 0.944 70 F CB 1.337 40.346 39.000 0.017 0.000 1.245 70 F HN 0.310 nan 8.300 nan 0.000 0.477 71 D N 1.633 122.161 120.400 0.213 0.000 2.358 71 D HA 0.062 4.705 4.640 0.005 0.000 0.258 71 D C -0.065 176.350 176.300 0.193 0.000 1.223 71 D CA 0.043 54.141 54.000 0.163 0.000 0.886 71 D CB 0.432 41.303 40.800 0.118 0.000 1.120 71 D HN 0.530 nan 8.370 nan 0.000 0.482 72 D N 0.991 121.519 120.400 0.212 0.000 2.593 72 D HA -0.039 4.604 4.640 0.005 0.000 0.241 72 D C 0.629 177.088 176.300 0.266 0.000 1.257 72 D CA -0.231 53.919 54.000 0.250 0.000 0.828 72 D CB -0.432 40.622 40.800 0.423 0.000 1.049 72 D HN 0.188 nan 8.370 nan 0.000 0.490 73 S N -1.140 114.672 115.700 0.187 0.000 2.593 73 S HA 0.106 4.579 4.470 0.005 0.000 0.217 73 S C 0.618 175.293 174.600 0.125 0.000 0.966 73 S CA -0.134 58.167 58.200 0.169 0.000 0.914 73 S CB 0.026 63.298 63.200 0.120 0.000 0.776 73 S HN 0.279 nan 8.310 nan 0.000 0.523 74 Q N -0.174 119.684 119.800 0.096 0.000 2.534 74 Q HA 0.286 4.629 4.340 0.005 0.000 0.290 74 Q C -1.856 174.157 176.000 0.021 0.000 0.991 74 Q CA -0.891 54.945 55.803 0.054 0.000 0.783 74 Q CB 0.984 29.751 28.738 0.048 0.000 1.470 74 Q HN 0.018 nan 8.270 nan 0.000 0.406 75 D N 1.632 122.029 120.400 -0.004 0.000 2.745 75 D HA 0.035 4.678 4.640 0.005 0.000 0.229 75 D C 0.450 176.755 176.300 0.008 0.000 1.088 75 D CA 0.516 54.503 54.000 -0.023 0.000 1.054 75 D CB 0.263 41.043 40.800 -0.034 0.000 1.132 75 D HN 0.281 nan 8.370 nan 0.000 0.464 76 K N 0.283 120.700 120.400 0.029 0.000 1.991 76 K HA 0.077 4.400 4.320 0.005 0.000 0.207 76 K C 0.837 177.476 176.600 0.066 0.000 1.045 76 K CA 0.639 56.957 56.287 0.051 0.000 0.937 76 K CB 0.295 32.839 32.500 0.073 0.000 0.720 76 K HN 0.109 nan 8.250 nan 0.000 0.438 77 A N 2.061 124.920 122.820 0.066 0.000 2.323 77 A HA 0.475 4.798 4.320 0.005 0.000 0.305 77 A C -0.433 177.258 177.584 0.177 0.000 1.275 77 A CA -0.687 51.429 52.037 0.132 0.000 0.804 77 A CB 0.610 19.567 19.000 -0.071 0.000 1.152 77 A HN 0.097 nan 8.150 nan 0.000 0.487 78 V N 0.466 120.497 119.914 0.196 0.000 3.102 78 V HA 0.903 5.026 4.120 0.005 0.000 0.312 78 V C -1.058 175.060 176.094 0.040 0.000 1.135 78 V CA -1.060 61.311 62.300 0.119 0.000 1.022 78 V CB 1.756 33.587 31.823 0.012 0.000 1.056 78 V HN 0.898 nan 8.190 nan 0.000 0.436 79 L N 2.278 123.468 121.223 -0.054 0.000 2.362 79 L HA 0.854 5.197 4.340 0.005 0.000 0.275 79 L C -0.363 176.407 176.870 -0.167 0.000 0.998 79 L CA 0.040 54.726 54.840 -0.257 0.000 0.820 79 L CB 1.450 43.126 42.059 -0.638 0.000 1.270 79 L HN 0.979 nan 8.230 nan 0.000 0.415 80 K N 2.771 123.064 120.400 -0.178 0.000 2.469 80 K HA 0.913 5.236 4.320 0.005 0.000 0.268 80 K C -0.247 176.262 176.600 -0.151 0.000 1.027 80 K CA -0.626 55.592 56.287 -0.116 0.000 0.893 80 K CB 1.547 34.005 32.500 -0.069 0.000 1.460 80 K HN 0.897 nan 8.250 nan 0.000 0.449 81 G N -0.084 108.653 108.800 -0.105 0.000 2.593 81 G HA2 0.111 4.074 3.960 0.005 0.000 0.237 81 G HA3 0.111 4.074 3.960 0.005 0.000 0.237 81 G C 0.507 175.330 174.900 -0.128 0.000 1.312 81 G CA 0.014 45.057 45.100 -0.094 0.000 0.896 81 G HN 1.371 nan 8.290 nan 0.000 0.574 82 G N -0.687 108.059 108.800 -0.089 0.000 2.596 82 G HA2 -0.032 3.931 3.960 0.005 0.000 0.295 82 G HA3 -0.032 3.931 3.960 0.005 0.000 0.295 82 G C -0.467 174.424 174.900 -0.016 0.000 1.240 82 G CA 1.689 46.740 45.100 -0.082 0.000 0.985 82 G HN 1.592 nan 8.290 nan 0.000 0.555 83 P HA 0.302 nan 4.420 nan 0.000 0.262 83 P C 0.621 177.891 177.300 -0.049 0.000 1.304 83 P CA 0.103 63.200 63.100 -0.006 0.000 0.859 83 P CB 0.013 31.730 31.700 0.028 0.000 1.310 84 L N 0.392 121.552 121.223 -0.105 0.000 2.399 84 L HA 0.343 4.686 4.340 0.005 0.000 0.266 84 L C 0.482 177.361 176.870 0.015 0.000 1.114 84 L CA -0.272 54.514 54.840 -0.090 0.000 0.804 84 L CB 0.550 42.466 42.059 -0.238 0.000 1.146 84 L HN -0.183 nan 8.230 nan 0.000 0.451 85 D N 1.792 122.249 120.400 0.095 0.000 2.278 85 D HA 0.529 5.172 4.640 0.005 0.000 0.245 85 D C 0.324 176.690 176.300 0.109 0.000 1.052 85 D CA 0.291 54.336 54.000 0.075 0.000 0.834 85 D CB 2.119 42.947 40.800 0.047 0.000 1.194 85 D HN 0.753 nan 8.370 nan 0.000 0.481 86 G N 1.757 110.583 108.800 0.043 0.000 2.728 86 G HA2 -0.162 3.800 3.960 0.005 0.000 0.294 86 G HA3 -0.162 3.800 3.960 0.005 0.000 0.294 86 G C -0.613 174.319 174.900 0.054 0.000 1.342 86 G CA -0.825 44.273 45.100 -0.005 0.000 0.866 86 G HN 0.456 nan 8.290 nan 0.000 0.534 87 T N 0.901 115.417 114.554 -0.062 0.000 2.779 87 T HA 0.621 4.974 4.350 0.005 0.000 0.280 87 T C -1.145 173.473 174.700 -0.137 0.000 0.987 87 T CA -0.048 62.027 62.100 -0.041 0.000 0.966 87 T CB 1.124 69.930 68.868 -0.104 0.000 0.933 87 T HN 0.504 nan 8.240 nan 0.000 0.442 88 Y N 1.875 122.072 120.300 -0.171 0.000 2.341 88 Y HA 0.491 5.044 4.550 0.003 0.000 0.338 88 Y C 0.772 176.568 175.900 -0.174 0.000 0.965 88 Y CA -1.129 56.863 58.100 -0.180 0.000 1.108 88 Y CB 1.220 39.613 38.460 -0.112 0.000 1.180 88 Y HN 0.353 nan 8.280 nan 0.000 0.458 89 R N 2.434 122.752 120.500 -0.304 0.000 2.349 89 R HA 0.384 4.727 4.340 0.005 0.000 0.299 89 R C -0.916 175.332 176.300 -0.087 0.000 1.027 89 R CA -1.151 54.787 56.100 -0.270 0.000 0.958 89 R CB 1.166 31.107 30.300 -0.599 0.000 1.047 89 R HN 0.553 nan 8.270 nan 0.000 0.468 90 L N 4.260 125.484 121.223 0.002 0.000 2.462 90 L HA 0.067 4.410 4.340 0.005 0.000 0.272 90 L C 0.538 177.371 176.870 -0.061 0.000 1.166 90 L CA 0.894 55.590 54.840 -0.240 0.000 0.880 90 L CB 0.486 42.270 42.059 -0.459 0.000 1.142 90 L HN 0.795 nan 8.230 nan 0.000 0.473 91 I N 2.527 123.119 120.570 0.037 0.000 3.883 91 I HA 0.188 4.361 4.170 0.005 0.000 0.305 91 I C -0.279 175.952 176.117 0.189 0.000 1.247 91 I CA 0.040 61.458 61.300 0.197 0.000 1.350 91 I CB 0.274 38.447 38.000 0.287 0.000 1.194 91 I HN 0.893 nan 8.210 nan 0.000 0.441 92 Q N 0.485 120.364 119.800 0.131 0.000 2.702 92 Q HA 0.399 4.742 4.340 0.005 0.000 0.289 92 Q C -1.331 174.781 176.000 0.185 0.000 0.923 92 Q CA -0.839 55.075 55.803 0.185 0.000 0.787 92 Q CB 1.413 30.190 28.738 0.065 0.000 1.476 92 Q HN 0.153 nan 8.270 nan 0.000 0.402 93 F N -1.409 118.637 119.950 0.160 0.000 2.613 93 F HA 0.914 5.448 4.527 0.012 0.000 0.314 93 F C -0.826 174.942 175.800 -0.053 0.000 1.075 93 F CA -0.648 57.338 58.000 -0.024 0.000 0.945 93 F CB 1.910 40.856 39.000 -0.090 0.000 1.310 93 F HN 0.880 nan 8.300 nan 0.000 0.467 94 H N -0.804 118.312 119.070 0.077 0.000 2.960 94 H HA 0.618 5.181 4.556 0.011 0.000 0.323 94 H C -2.287 172.833 175.328 -0.346 0.000 1.326 94 H CA -1.135 54.811 56.048 -0.171 0.000 1.124 94 H CB 1.723 31.394 29.762 -0.152 0.000 1.853 94 H HN 0.655 nan 8.280 nan 0.000 0.536 95 F N -0.088 119.788 119.950 -0.122 0.000 2.598 95 F HA 0.461 4.987 4.527 -0.002 0.000 0.327 95 F C 0.294 176.125 175.800 0.052 0.000 1.057 95 F CA -0.683 57.354 58.000 0.062 0.000 0.957 95 F CB 1.789 40.927 39.000 0.231 0.000 1.278 95 F HN 0.398 nan 8.300 nan 0.000 0.484 96 H N 0.127 119.518 119.070 0.536 0.000 2.538 96 H HA 0.383 4.946 4.556 0.011 0.000 0.353 96 H C -1.371 174.289 175.328 0.553 0.000 1.109 96 H CA -0.861 55.397 56.048 0.351 0.000 1.192 96 H CB 2.009 31.935 29.762 0.273 0.000 1.555 96 H HN 0.817 nan 8.280 nan 0.000 0.518 97 W N 1.274 122.825 121.300 0.419 0.000 3.018 97 W HA 0.666 5.318 4.660 -0.012 0.000 0.352 97 W C -0.856 175.876 176.519 0.355 0.000 1.230 97 W CA -1.362 56.191 57.345 0.346 0.000 1.162 97 W CB 0.497 30.178 29.460 0.369 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.246 108.847 108.800 0.487 0.000 2.552 98 G HA2 0.429 4.392 3.960 0.005 0.000 0.324 98 G HA3 0.429 4.392 3.960 0.005 0.000 0.324 98 G C 0.232 175.357 174.900 0.375 0.000 1.217 98 G CA -0.436 44.898 45.100 0.390 0.000 0.989 98 G HN 0.896 nan 8.290 nan 0.000 0.490 99 S N -1.328 114.551 115.700 0.298 0.000 2.496 99 S HA 0.243 4.716 4.470 0.005 0.000 0.224 99 S C 0.620 175.324 174.600 0.174 0.000 0.996 99 S CA 0.204 58.541 58.200 0.228 0.000 0.927 99 S CB -0.295 63.017 63.200 0.187 0.000 0.774 99 S HN 0.304 nan 8.310 nan 0.000 0.524 100 L N 0.687 122.006 121.223 0.161 0.000 2.393 100 L HA 0.476 4.819 4.340 0.005 0.000 0.260 100 L C -0.207 176.713 176.870 0.083 0.000 1.002 100 L CA -0.835 54.068 54.840 0.105 0.000 0.818 100 L CB 1.671 43.782 42.059 0.088 0.000 1.369 100 L HN -0.208 nan 8.230 nan 0.000 0.412 101 D N 1.190 121.620 120.400 0.049 0.000 2.310 101 D HA -0.060 4.583 4.640 0.005 0.000 0.212 101 D C 1.636 177.940 176.300 0.008 0.000 0.965 101 D CA 1.067 55.086 54.000 0.032 0.000 0.879 101 D CB 0.140 40.948 40.800 0.013 0.000 0.921 101 D HN 0.798 nan 8.370 nan 0.000 0.510 102 G N 0.042 108.839 108.800 -0.004 0.000 3.088 102 G HA2 0.027 3.990 3.960 0.005 0.000 0.212 102 G HA3 0.027 3.990 3.960 0.005 0.000 0.212 102 G C 0.422 175.271 174.900 -0.086 0.000 1.173 102 G CA -0.110 44.960 45.100 -0.049 0.000 0.779 102 G HN 0.330 nan 8.290 nan 0.000 0.540 103 Q N -3.256 116.501 119.800 -0.072 0.000 2.590 103 Q HA 0.599 4.942 4.340 0.005 0.000 0.295 103 Q C 0.103 175.969 176.000 -0.223 0.000 0.973 103 Q CA -0.487 55.185 55.803 -0.219 0.000 0.768 103 Q CB 1.418 30.065 28.738 -0.152 0.000 1.479 103 Q HN 0.410 nan 8.270 nan 0.000 0.419 104 G N 0.528 108.943 108.800 -0.641 0.000 3.211 104 G HA2 -0.166 3.797 3.960 0.005 0.000 0.202 104 G HA3 -0.166 3.797 3.960 0.005 0.000 0.202 104 G C 0.082 174.856 174.900 -0.211 0.000 1.035 104 G CA 0.111 45.026 45.100 -0.309 0.000 0.846 104 G HN 1.149 nan 8.290 nan 0.000 0.464 105 S N 0.407 116.014 115.700 -0.155 0.000 2.614 105 S HA 0.629 5.102 4.470 0.005 0.000 0.265 105 S C 0.827 175.419 174.600 -0.014 0.000 1.303 105 S CA 0.553 58.820 58.200 0.112 0.000 1.000 105 S CB 2.132 65.563 63.200 0.385 0.000 0.935 105 S HN 0.343 nan 8.310 nan 0.000 0.551 106 E N 0.476 120.767 120.200 0.150 0.000 2.065 106 E HA 0.043 4.396 4.350 0.005 0.000 0.191 106 E C -0.066 176.519 176.600 -0.025 0.000 0.960 106 E CA 0.471 56.910 56.400 0.064 0.000 0.824 106 E CB -0.200 29.490 29.700 -0.017 0.000 0.793 106 E HN 0.760 nan 8.360 nan 0.000 0.459 107 H N 0.577 119.753 119.070 0.177 0.000 2.607 107 H HA 0.130 4.689 4.556 0.004 0.000 0.367 107 H C 0.151 175.622 175.328 0.240 0.000 1.181 107 H CA 0.464 56.623 56.048 0.184 0.000 1.402 107 H CB 0.939 30.846 29.762 0.242 0.000 1.474 107 H HN 0.043 nan 8.280 nan 0.000 0.596 108 T N -1.339 113.329 114.554 0.190 0.000 2.916 108 T HA 0.629 4.981 4.350 0.005 0.000 0.292 108 T C -0.893 173.778 174.700 -0.048 0.000 1.064 108 T CA -1.018 61.092 62.100 0.017 0.000 1.011 108 T CB 1.221 70.047 68.868 -0.071 0.000 1.152 108 T HN 0.272 nan 8.240 nan 0.000 0.510 109 V N 2.127 121.953 119.914 -0.146 0.000 2.376 109 V HA 0.354 4.477 4.120 0.005 0.000 0.287 109 V C -0.600 175.406 176.094 -0.148 0.000 1.015 109 V CA -0.707 61.487 62.300 -0.177 0.000 0.834 109 V CB 0.798 32.547 31.823 -0.124 0.000 1.001 109 V HN 1.108 nan 8.190 nan 0.000 0.428 110 D N 4.890 125.205 120.400 -0.141 0.000 2.686 110 D HA -0.187 4.456 4.640 0.005 0.000 0.235 110 D C 1.077 177.324 176.300 -0.088 0.000 1.160 110 D CA 1.002 54.950 54.000 -0.087 0.000 0.645 110 D CB -0.450 40.322 40.800 -0.047 0.000 1.039 110 D HN 0.883 nan 8.370 nan 0.000 0.423 111 K N -2.857 117.483 120.400 -0.100 0.000 3.529 111 K HA -0.280 4.043 4.320 0.005 0.000 0.313 111 K C 0.616 177.134 176.600 -0.136 0.000 1.316 111 K CA 1.322 57.550 56.287 -0.098 0.000 0.988 111 K CB -1.197 31.260 32.500 -0.072 0.000 1.252 111 K HN 0.539 nan 8.250 nan 0.000 0.438 112 K N 2.420 122.713 120.400 -0.179 0.000 2.322 112 K HA 0.127 4.450 4.320 0.005 0.000 0.283 112 K C -0.320 176.076 176.600 -0.339 0.000 1.042 112 K CA 0.103 56.227 56.287 -0.272 0.000 0.958 112 K CB 0.559 32.852 32.500 -0.345 0.000 0.984 112 K HN -0.004 nan 8.250 nan 0.000 0.473 113 K N 3.050 123.246 120.400 -0.340 0.000 2.130 113 K HA 0.218 4.541 4.320 0.005 0.000 0.268 113 K C -0.923 175.431 176.600 -0.410 0.000 0.983 113 K CA -0.618 55.480 56.287 -0.315 0.000 0.893 113 K CB 0.929 33.252 32.500 -0.295 0.000 1.066 113 K HN 0.385 nan 8.250 nan 0.000 0.450 114 Y N -0.400 119.796 120.300 -0.174 0.000 2.545 114 Y HA 0.262 4.814 4.550 0.004 0.000 0.324 114 Y C 1.212 177.099 175.900 -0.022 0.000 1.220 114 Y CA -0.349 57.702 58.100 -0.082 0.000 1.290 114 Y CB 1.329 39.782 38.460 -0.013 0.000 1.355 114 Y HN 0.726 nan 8.280 nan 0.000 0.516 115 A N 0.668 123.622 122.820 0.223 0.000 2.014 115 A HA 0.442 4.765 4.320 0.005 0.000 0.218 115 A C 0.669 178.388 177.584 0.225 0.000 1.163 115 A CA 1.462 53.589 52.037 0.150 0.000 0.652 115 A CB -0.467 18.599 19.000 0.109 0.000 0.808 115 A HN 0.752 nan 8.150 nan 0.000 0.449 116 A N -1.605 121.399 122.820 0.306 0.000 2.566 116 A HA 0.648 4.971 4.320 0.005 0.000 0.290 116 A C -1.111 176.734 177.584 0.434 0.000 1.071 116 A CA -0.292 51.993 52.037 0.414 0.000 0.658 116 A CB 0.646 19.923 19.000 0.461 0.000 1.285 116 A HN 0.194 nan 8.150 nan 0.000 0.427 117 E N 0.101 120.575 120.200 0.457 0.000 2.278 117 E HA 0.508 4.861 4.350 0.005 0.000 0.272 117 E C -1.927 174.767 176.600 0.157 0.000 0.890 117 E CA -0.669 55.903 56.400 0.287 0.000 0.770 117 E CB 1.728 31.562 29.700 0.223 0.000 1.212 117 E HN 0.751 nan 8.360 nan 0.000 0.415 118 L N 4.710 125.951 121.223 0.031 0.000 2.292 118 L HA 0.394 4.737 4.340 0.005 0.000 0.284 118 L C -1.417 175.351 176.870 -0.171 0.000 1.065 118 L CA -0.011 54.644 54.840 -0.308 0.000 0.806 118 L CB 0.817 42.706 42.059 -0.283 0.000 1.175 118 L HN 0.622 nan 8.230 nan 0.000 0.431 119 H N 5.481 124.379 119.070 -0.287 0.000 2.587 119 H HA 0.459 5.017 4.556 0.003 0.000 0.325 119 H C -1.009 174.207 175.328 -0.187 0.000 1.012 119 H CA -0.869 55.086 56.048 -0.155 0.000 1.213 119 H CB 1.354 31.032 29.762 -0.141 0.000 1.431 119 H HN 0.503 nan 8.280 nan 0.000 0.492 120 L N 4.676 125.944 121.223 0.074 0.000 2.255 120 L HA 0.254 4.597 4.340 0.005 0.000 0.289 120 L C -0.425 176.433 176.870 -0.019 0.000 1.046 120 L CA -0.616 54.245 54.840 0.036 0.000 0.816 120 L CB 1.026 43.148 42.059 0.104 0.000 1.197 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 2.948 122.816 119.914 -0.076 0.000 2.407 121 V HA 0.369 4.491 4.120 0.005 0.000 0.278 121 V C -0.463 175.581 176.094 -0.084 0.000 1.037 121 V CA -0.598 61.718 62.300 0.026 0.000 0.900 121 V CB 0.952 32.884 31.823 0.181 0.000 0.983 121 V HN 0.638 nan 8.190 nan 0.000 0.459 122 H N 3.453 122.635 119.070 0.187 0.000 2.690 122 H HA 0.656 5.216 4.556 0.007 0.000 0.368 122 H C -0.771 174.799 175.328 0.404 0.000 1.150 122 H CA -0.666 55.517 56.048 0.224 0.000 1.174 122 H CB 1.640 31.480 29.762 0.130 0.000 1.684 122 H HN 0.782 nan 8.280 nan 0.000 0.538 123 W N 1.182 122.712 121.300 0.383 0.000 2.844 123 W HA 0.436 5.098 4.660 0.005 0.000 0.340 123 W C -0.829 175.687 176.519 -0.005 0.000 1.093 123 W CA -0.911 56.577 57.345 0.238 0.000 1.212 123 W CB 1.061 30.659 29.460 0.231 0.000 1.422 123 W HN 0.450 nan 8.180 nan 0.000 0.515 124 N N 2.961 121.621 118.700 -0.067 0.000 2.431 124 N HA 0.032 4.775 4.740 0.005 0.000 0.265 124 N C 0.521 175.918 175.510 -0.188 0.000 1.184 124 N CA 0.489 53.167 53.050 -0.620 0.000 0.943 124 N CB 0.900 39.074 38.487 -0.521 0.000 1.080 124 N HN 0.527 nan 8.380 nan 0.000 0.477 128 Y N 1.677 122.033 120.300 0.094 0.000 2.457 128 Y HA 0.335 4.887 4.550 0.005 0.000 0.263 128 Y C 1.810 177.772 175.900 0.103 0.000 1.164 128 Y CA 0.701 58.846 58.100 0.074 0.000 1.274 128 Y CB 1.025 39.506 38.460 0.035 0.000 1.097 128 Y HN 0.465 nan 8.280 nan 0.000 0.523 129 G N 0.718 109.719 108.800 0.336 0.000 2.609 129 G HA2 -0.369 3.594 3.960 0.005 0.000 0.235 129 G HA3 -0.369 3.594 3.960 0.005 0.000 0.235 129 G C -0.019 174.956 174.900 0.126 0.000 1.177 129 G CA 0.837 46.093 45.100 0.260 0.000 0.707 129 G HN 0.524 nan 8.290 nan 0.000 0.513 130 D N -2.154 118.139 120.400 -0.178 0.000 2.583 130 D HA 0.577 5.220 4.640 0.005 0.000 0.248 130 D C 0.584 176.347 176.300 -0.894 0.000 1.209 130 D CA -0.408 53.188 54.000 -0.673 0.000 0.848 130 D CB 0.090 40.714 40.800 -0.294 0.000 1.431 130 D HN 0.184 nan 8.370 nan 0.000 0.436 131 F N 1.021 120.198 119.950 -1.288 0.000 2.126 131 F HA 0.033 4.566 4.527 0.010 0.000 0.299 131 F C 2.170 177.736 175.800 -0.389 0.000 1.096 131 F CA 2.489 59.953 58.000 -0.894 0.000 1.255 131 F CB -0.358 38.227 39.000 -0.692 0.000 0.997 131 F HN 0.542 nan 8.300 nan 0.000 0.479 132 G N 0.044 108.733 108.800 -0.184 0.000 2.443 132 G HA2 -0.196 3.767 3.960 0.005 0.000 0.219 132 G HA3 -0.196 3.767 3.960 0.005 0.000 0.219 132 G C 1.732 176.503 174.900 -0.215 0.000 1.131 132 G CA 0.516 45.529 45.100 -0.144 0.000 0.775 132 G HN 0.198 nan 8.290 nan 0.000 0.547 133 K N 0.835 121.106 120.400 -0.215 0.000 2.116 133 K HA 0.158 4.481 4.320 0.005 0.000 0.203 133 K C 2.862 179.280 176.600 -0.305 0.000 1.052 133 K CA 0.968 57.141 56.287 -0.190 0.000 0.952 133 K CB -0.563 31.887 32.500 -0.083 0.000 0.729 133 K HN 0.240 nan 8.250 nan 0.000 0.446 134 A N 1.675 124.308 122.820 -0.311 0.000 1.933 134 A HA -0.130 4.193 4.320 0.005 0.000 0.218 134 A C 2.266 179.608 177.584 -0.403 0.000 1.175 134 A CA 1.908 53.758 52.037 -0.312 0.000 0.628 134 A CB -0.794 18.171 19.000 -0.059 0.000 0.814 134 A HN 0.170 nan 8.150 nan 0.000 0.444 135 V N -2.483 117.141 119.914 -0.483 0.000 3.305 135 V HA -0.137 3.986 4.120 0.005 0.000 0.269 135 V C 1.489 177.429 176.094 -0.256 0.000 1.157 135 V CA 1.796 63.865 62.300 -0.385 0.000 1.157 135 V CB -1.023 30.555 31.823 -0.407 0.000 0.772 135 V HN 0.640 nan 8.190 nan 0.000 0.498 136 Q N 0.046 119.682 119.800 -0.273 0.000 2.360 136 Q HA 0.212 4.555 4.340 0.005 0.000 0.202 136 Q C 0.043 175.896 176.000 -0.245 0.000 0.915 136 Q CA 0.122 55.796 55.803 -0.214 0.000 0.943 136 Q CB 0.250 28.875 28.738 -0.188 0.000 1.064 136 Q HN 0.630 nan 8.270 nan 0.000 0.511 137 Q N 0.296 119.901 119.800 -0.326 0.000 2.345 137 Q HA 0.215 4.557 4.340 0.005 0.000 0.268 137 Q C -1.926 173.983 176.000 -0.151 0.000 1.054 137 Q CA -2.248 53.358 55.803 -0.328 0.000 0.835 137 Q CB 1.409 29.691 28.738 -0.759 0.000 1.339 137 Q HN -0.100 nan 8.270 nan 0.000 0.447 138 P HA -0.114 nan 4.420 nan 0.000 0.223 138 P C 0.156 177.476 177.300 0.033 0.000 1.151 138 P CA 1.210 64.306 63.100 -0.006 0.000 0.787 138 P CB 0.366 32.077 31.700 0.019 0.000 0.788 139 D N -1.500 118.948 120.400 0.080 0.000 2.593 139 D HA 0.146 4.789 4.640 0.005 0.000 0.241 139 D C 1.529 177.986 176.300 0.261 0.000 1.257 139 D CA -0.455 53.650 54.000 0.174 0.000 0.828 139 D CB -0.901 40.025 40.800 0.209 0.000 1.049 139 D HN 0.022 nan 8.370 nan 0.000 0.490 140 G N 0.131 109.001 108.800 0.117 0.000 2.494 140 G HA2 0.148 4.111 3.960 0.005 0.000 0.216 140 G HA3 0.148 4.111 3.960 0.005 0.000 0.216 140 G C 0.617 175.658 174.900 0.234 0.000 1.140 140 G CA 0.163 45.341 45.100 0.131 0.000 0.801 140 G HN 0.266 nan 8.290 nan 0.000 0.536 141 L N 0.023 121.367 121.223 0.201 0.000 2.341 141 L HA 0.747 5.090 4.340 0.005 0.000 0.267 141 L C -0.642 176.301 176.870 0.122 0.000 1.009 141 L CA -1.082 53.894 54.840 0.226 0.000 0.819 141 L CB 2.362 44.445 42.059 0.041 0.000 1.323 141 L HN 0.050 nan 8.230 nan 0.000 0.425 142 A N 2.078 124.925 122.820 0.045 0.000 2.353 142 A HA 0.730 5.053 4.320 0.005 0.000 0.299 142 A C -1.139 176.328 177.584 -0.196 0.000 1.089 142 A CA -0.428 51.425 52.037 -0.306 0.000 0.736 142 A CB 1.630 20.181 19.000 -0.748 0.000 1.195 142 A HN 0.338 nan 8.150 nan 0.000 0.447 143 V N 3.330 122.965 119.914 -0.465 0.000 2.448 143 V HA 0.361 4.483 4.120 0.005 0.000 0.295 143 V C -0.567 175.372 176.094 -0.260 0.000 1.025 143 V CA -0.571 61.465 62.300 -0.441 0.000 0.859 143 V CB 1.429 32.607 31.823 -1.075 0.000 0.988 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 L N 4.990 126.206 121.223 -0.012 0.000 2.278 144 L HA 0.730 5.073 4.340 0.005 0.000 0.287 144 L C 0.642 177.602 176.870 0.151 0.000 1.072 144 L CA 0.448 55.315 54.840 0.044 0.000 0.819 144 L CB 0.737 42.846 42.059 0.082 0.000 1.176 144 L HN 0.735 nan 8.230 nan 0.000 0.435 145 G N 6.295 115.209 108.800 0.192 0.000 2.372 145 G HA2 0.644 4.607 3.960 0.005 0.000 0.323 145 G HA3 0.644 4.607 3.960 0.005 0.000 0.323 145 G C -0.937 173.924 174.900 -0.065 0.000 1.152 145 G CA -0.393 44.841 45.100 0.223 0.000 0.906 145 G HN 0.560 nan 8.290 nan 0.000 0.460 146 I N 1.525 122.037 120.570 -0.096 0.000 2.498 146 I HA 0.344 4.517 4.170 0.005 0.000 0.290 146 I C -0.812 175.204 176.117 -0.168 0.000 1.032 146 I CA -0.694 60.516 61.300 -0.151 0.000 1.073 146 I CB 2.162 40.144 38.000 -0.031 0.000 1.251 146 I HN 0.255 nan 8.210 nan 0.000 0.426 147 F N 5.733 125.654 119.950 -0.048 0.000 2.389 147 F HA 0.406 4.936 4.527 0.004 0.000 0.337 147 F C -0.051 175.677 175.800 -0.121 0.000 1.112 147 F CA -0.438 57.449 58.000 -0.188 0.000 1.192 147 F CB 0.661 39.198 39.000 -0.771 0.000 1.185 147 F HN 0.137 nan 8.300 nan 0.000 0.552 148 L N 3.476 124.829 121.223 0.217 0.000 2.322 148 L HA 0.439 4.782 4.340 0.005 0.000 0.281 148 L C -0.230 176.775 176.870 0.225 0.000 1.014 148 L CA -0.620 54.332 54.840 0.187 0.000 0.815 148 L CB 1.503 43.687 42.059 0.207 0.000 1.247 148 L HN 0.587 nan 8.230 nan 0.000 0.421 149 K N 2.185 122.697 120.400 0.187 0.000 2.340 149 K HA 0.763 5.086 4.320 0.005 0.000 0.244 149 K C -1.268 175.393 176.600 0.101 0.000 0.973 149 K CA -0.860 55.559 56.287 0.220 0.000 0.828 149 K CB 2.055 34.722 32.500 0.279 0.000 1.226 149 K HN 0.187 nan 8.250 nan 0.000 0.437 150 V N 1.724 121.679 119.914 0.067 0.000 2.461 150 V HA 0.472 4.595 4.120 0.005 0.000 0.275 150 V C 0.562 176.668 176.094 0.020 0.000 1.047 150 V CA 0.726 63.037 62.300 0.019 0.000 0.955 150 V CB 0.467 32.290 31.823 -0.001 0.000 0.988 150 V HN 1.118 nan 8.190 nan 0.000 0.471 151 G N 3.657 112.463 108.800 0.010 0.000 3.183 151 G HA2 0.245 4.208 3.960 0.005 0.000 0.140 151 G HA3 0.245 4.208 3.960 0.005 0.000 0.140 151 G C -0.010 174.892 174.900 0.003 0.000 1.209 151 G CA 0.320 45.426 45.100 0.010 0.000 1.438 151 G HN 0.809 nan 8.290 nan 0.000 0.700 152 S N 0.577 116.282 115.700 0.009 0.000 2.600 152 S HA 0.665 5.137 4.470 0.005 0.000 0.265 152 S C 0.581 175.183 174.600 0.002 0.000 1.325 152 S CA 0.441 58.644 58.200 0.005 0.000 1.002 152 S CB 1.269 64.475 63.200 0.010 0.000 0.921 152 S HN 1.753 nan 8.310 nan 0.000 0.554 153 A N 0.763 123.584 122.820 0.000 0.000 2.386 153 A HA 0.496 4.819 4.320 0.005 0.000 0.248 153 A C 0.205 177.800 177.584 0.018 0.000 1.082 153 A CA -0.438 51.599 52.037 0.000 0.000 0.789 153 A CB -0.045 18.956 19.000 0.002 0.000 1.025 153 A HN 0.777 nan 8.150 nan 0.000 0.490 154 K N 2.486 122.902 120.400 0.027 0.000 2.334 154 K HA 0.467 4.790 4.320 0.005 0.000 0.265 154 K C -2.297 174.346 176.600 0.071 0.000 1.039 154 K CA -2.079 54.240 56.287 0.054 0.000 0.920 154 K CB 1.182 33.727 32.500 0.075 0.000 1.160 154 K HN 0.284 nan 8.250 nan 0.000 0.451 155 P HA -0.078 nan 4.420 nan 0.000 0.215 155 P C 0.919 178.285 177.300 0.111 0.000 1.153 155 P CA 1.017 64.159 63.100 0.071 0.000 0.853 155 P CB 0.249 31.979 31.700 0.050 0.000 0.788 156 G N -0.564 108.307 108.800 0.120 0.000 2.559 156 G HA2 -0.183 3.780 3.960 0.005 0.000 0.216 156 G HA3 -0.183 3.780 3.960 0.005 0.000 0.216 156 G C 1.269 176.370 174.900 0.336 0.000 1.126 156 G CA 0.170 45.371 45.100 0.169 0.000 0.778 156 G HN 0.236 nan 8.290 nan 0.000 0.543 157 L N -0.317 121.075 121.223 0.281 0.000 2.477 157 L HA 0.301 4.644 4.340 0.005 0.000 0.220 157 L C 2.447 179.473 176.870 0.260 0.000 1.106 157 L CA 0.997 56.032 54.840 0.325 0.000 0.851 157 L CB 0.105 42.300 42.059 0.227 0.000 0.994 157 L HN 0.201 nan 8.230 nan 0.000 0.462 158 Q N 0.020 119.941 119.800 0.202 0.000 2.167 158 Q HA -0.178 4.165 4.340 0.005 0.000 0.202 158 Q C 2.008 178.106 176.000 0.162 0.000 0.970 158 Q CA 1.622 57.507 55.803 0.137 0.000 0.855 158 Q CB -0.032 28.763 28.738 0.095 0.000 0.911 158 Q HN 0.441 nan 8.270 nan 0.000 0.438 159 K N -0.826 119.730 120.400 0.260 0.000 2.103 159 K HA -0.131 4.192 4.320 0.005 0.000 0.207 159 K C 1.933 178.707 176.600 0.290 0.000 1.048 159 K CA 1.547 58.014 56.287 0.300 0.000 0.930 159 K CB -0.156 32.607 32.500 0.438 0.000 0.716 159 K HN 0.107 nan 8.250 nan 0.000 0.444 160 V N 1.020 121.061 119.914 0.211 0.000 2.307 160 V HA -0.200 3.923 4.120 0.005 0.000 0.245 160 V C 2.323 178.306 176.094 -0.185 0.000 1.045 160 V CA 1.387 63.636 62.300 -0.085 0.000 1.024 160 V CB -0.308 31.496 31.823 -0.032 0.000 0.651 160 V HN 0.063 nan 8.190 nan 0.000 0.449 161 V N 0.237 120.122 119.914 -0.049 0.000 2.392 161 V HA -0.269 3.854 4.120 0.005 0.000 0.249 161 V C 2.242 178.276 176.094 -0.101 0.000 1.059 161 V CA 2.182 64.437 62.300 -0.076 0.000 1.051 161 V CB -0.679 31.146 31.823 0.004 0.000 0.658 161 V HN 0.559 nan 8.190 nan 0.000 0.455 162 D N -0.616 119.762 120.400 -0.036 0.000 2.219 162 D HA -0.091 4.551 4.640 0.005 0.000 0.205 162 D C 1.791 178.055 176.300 -0.059 0.000 0.970 162 D CA 1.088 55.072 54.000 -0.027 0.000 0.851 162 D CB 0.121 40.937 40.800 0.026 0.000 0.943 162 D HN 0.393 nan 8.370 nan 0.000 0.488 163 V N 0.585 120.438 119.914 -0.101 0.000 3.596 163 V HA 0.081 4.204 4.120 0.005 0.000 0.289 163 V C 1.736 177.687 176.094 -0.238 0.000 1.336 163 V CA 0.181 62.404 62.300 -0.130 0.000 1.137 163 V CB -0.313 31.459 31.823 -0.086 0.000 0.966 163 V HN 0.106 nan 8.190 nan 0.000 0.428 164 L N -0.603 120.442 121.223 -0.296 0.000 2.201 164 L HA -0.068 4.275 4.340 0.005 0.000 0.212 164 L C 2.248 178.986 176.870 -0.220 0.000 1.105 164 L CA 1.418 56.039 54.840 -0.364 0.000 0.775 164 L CB -0.576 41.223 42.059 -0.434 0.000 0.913 164 L HN 0.336 nan 8.230 nan 0.000 0.440 165 D N -0.109 120.201 120.400 -0.151 0.000 2.149 165 D HA -0.156 4.487 4.640 0.005 0.000 0.198 165 D C 2.240 178.485 176.300 -0.091 0.000 0.990 165 D CA 1.361 55.301 54.000 -0.100 0.000 0.839 165 D CB 0.154 40.912 40.800 -0.070 0.000 0.948 165 D HN 0.198 nan 8.370 nan 0.000 0.460 166 S N 0.168 115.806 115.700 -0.102 0.000 2.481 166 S HA -0.040 4.433 4.470 0.005 0.000 0.231 166 S C 1.586 176.134 174.600 -0.088 0.000 0.996 166 S CA 0.263 58.414 58.200 -0.082 0.000 0.942 166 S CB 0.092 63.248 63.200 -0.074 0.000 0.768 166 S HN 0.401 nan 8.310 nan 0.000 0.520 167 I N -1.345 119.153 120.570 -0.121 0.000 3.061 167 I HA 0.468 4.640 4.170 0.005 0.000 0.341 167 I C 0.854 176.918 176.117 -0.088 0.000 1.457 167 I CA -0.452 60.784 61.300 -0.108 0.000 0.921 167 I CB 0.425 38.338 38.000 -0.146 0.000 1.845 167 I HN -0.146 nan 8.210 nan 0.000 0.535 168 K N 1.531 121.890 120.400 -0.069 0.000 2.148 168 K HA -0.020 4.303 4.320 0.005 0.000 0.204 168 K C 0.753 177.343 176.600 -0.017 0.000 1.050 168 K CA 1.717 57.975 56.287 -0.048 0.000 0.942 168 K CB 0.142 32.619 32.500 -0.038 0.000 0.724 168 K HN 0.708 nan 8.250 nan 0.000 0.446 169 T N -1.655 112.893 114.554 -0.010 0.000 2.950 169 T HA 0.252 4.604 4.350 0.005 0.000 0.288 169 T C -0.621 174.086 174.700 0.011 0.000 1.035 169 T CA -1.103 61.003 62.100 0.011 0.000 1.028 169 T CB 1.779 70.653 68.868 0.011 0.000 1.109 169 T HN 0.057 nan 8.240 nan 0.000 0.514 170 K N 0.084 120.502 120.400 0.029 0.000 2.511 170 K HA 0.315 4.638 4.320 0.005 0.000 0.280 170 K C 1.432 178.033 176.600 0.002 0.000 1.008 170 K CA 1.334 57.635 56.287 0.023 0.000 1.050 170 K CB -0.644 31.877 32.500 0.036 0.000 0.889 170 K HN 1.118 nan 8.250 nan 0.000 0.484 171 G N 2.871 111.665 108.800 -0.011 0.000 2.225 171 G HA2 -0.213 3.749 3.960 0.005 0.000 0.254 171 G HA3 -0.213 3.749 3.960 0.005 0.000 0.254 171 G C -0.269 174.616 174.900 -0.024 0.000 0.988 171 G CA -0.039 45.051 45.100 -0.018 0.000 0.625 171 G HN 0.537 nan 8.290 nan 0.000 0.527 172 K N 1.377 121.761 120.400 -0.027 0.000 2.270 172 K HA 0.596 4.919 4.320 0.005 0.000 0.276 172 K C 0.532 177.101 176.600 -0.051 0.000 1.023 172 K CA 0.599 56.864 56.287 -0.037 0.000 0.955 172 K CB 1.482 33.958 32.500 -0.040 0.000 0.975 172 K HN 0.795 nan 8.250 nan 0.000 0.471 173 S N -0.255 115.414 115.700 -0.052 0.000 2.627 173 S HA 0.870 5.343 4.470 0.005 0.000 0.283 173 S C -1.159 173.406 174.600 -0.059 0.000 1.127 173 S CA -0.973 57.189 58.200 -0.064 0.000 0.863 173 S CB 2.212 65.380 63.200 -0.054 0.000 1.121 173 S HN 0.606 nan 8.310 nan 0.000 0.479 174 A N 0.943 123.724 122.820 -0.064 0.000 2.515 174 A HA 0.685 5.008 4.320 0.005 0.000 0.298 174 A C -1.361 176.224 177.584 0.002 0.000 1.059 174 A CA -0.855 51.161 52.037 -0.034 0.000 0.698 174 A CB 0.890 19.863 19.000 -0.045 0.000 1.289 174 A HN 0.802 nan 8.150 nan 0.000 0.404 175 D N 0.622 121.036 120.400 0.022 0.000 2.493 175 D HA 0.252 4.895 4.640 0.005 0.000 0.240 175 D C -1.114 175.266 176.300 0.134 0.000 1.142 175 D CA 1.442 55.468 54.000 0.042 0.000 0.872 175 D CB 0.420 41.230 40.800 0.018 0.000 1.173 175 D HN 0.335 nan 8.370 nan 0.000 0.467 176 F N 2.106 121.998 119.950 -0.096 0.000 2.872 176 F HA 0.109 4.645 4.527 0.015 0.000 0.365 176 F C -0.217 175.534 175.800 -0.081 0.000 1.296 176 F CA -0.577 57.363 58.000 -0.100 0.000 1.199 176 F CB 0.597 39.498 39.000 -0.165 0.000 1.687 176 F HN 0.116 nan 8.300 nan 0.000 0.604 177 T N -0.731 113.689 114.554 -0.223 0.000 2.944 177 T HA 0.384 4.737 4.350 0.005 0.000 0.284 177 T C 0.301 174.872 174.700 -0.215 0.000 1.010 177 T CA -0.414 61.581 62.100 -0.175 0.000 1.025 177 T CB 1.369 70.185 68.868 -0.087 0.000 1.079 177 T HN 0.497 nan 8.240 nan 0.000 0.516 178 N N -1.038 117.596 118.700 -0.111 0.000 2.735 178 N HA -0.183 4.560 4.740 0.005 0.000 0.248 178 N C -1.056 174.414 175.510 -0.067 0.000 1.083 178 N CA 0.465 53.473 53.050 -0.069 0.000 0.703 178 N CB -1.717 36.729 38.487 -0.068 0.000 1.005 178 N HN 0.640 nan 8.380 nan 0.000 0.550 179 F N 1.395 121.218 119.950 -0.213 0.000 2.404 179 F HA 0.342 4.876 4.527 0.013 0.000 0.345 179 F C 0.213 176.092 175.800 0.132 0.000 1.110 179 F CA -1.029 56.911 58.000 -0.100 0.000 1.130 179 F CB 0.824 39.744 39.000 -0.133 0.000 1.129 179 F HN -0.034 nan 8.300 nan 0.000 0.500 180 D N 8.482 128.469 120.400 -0.688 0.000 2.412 180 D HA 0.274 4.917 4.640 0.005 0.000 0.224 180 D C -1.853 174.144 176.300 -0.505 0.000 1.093 180 D CA -2.435 51.337 54.000 -0.379 0.000 0.850 180 D CB 1.657 42.304 40.800 -0.255 0.000 1.046 180 D HN 0.297 nan 8.370 nan 0.000 0.507 181 P HA -0.016 nan 4.420 nan 0.000 0.237 181 P C 1.042 178.372 177.300 0.051 0.000 1.178 181 P CA 0.231 63.357 63.100 0.043 0.000 0.766 181 P CB 0.442 32.143 31.700 0.002 0.000 0.876 182 R N -0.044 120.493 120.500 0.062 0.000 2.152 182 R HA -0.024 4.319 4.340 0.005 0.000 0.232 182 R C 2.405 178.717 176.300 0.020 0.000 1.117 182 R CA 1.315 57.467 56.100 0.086 0.000 0.981 182 R CB -1.005 29.330 30.300 0.057 0.000 0.870 182 R HN 0.230 nan 8.270 nan 0.000 0.451 183 G N 0.238 109.014 108.800 -0.040 0.000 2.776 183 G HA2 -0.101 3.862 3.960 0.005 0.000 0.209 183 G HA3 -0.101 3.862 3.960 0.005 0.000 0.209 183 G C 1.119 176.052 174.900 0.056 0.000 1.145 183 G CA 0.135 45.229 45.100 -0.011 0.000 0.791 183 G HN 0.184 nan 8.290 nan 0.000 0.530 184 L N -0.129 121.135 121.223 0.069 0.000 2.640 184 L HA 0.381 4.724 4.340 0.005 0.000 0.230 184 L C 0.489 177.393 176.870 0.057 0.000 1.123 184 L CA -0.179 54.714 54.840 0.088 0.000 0.900 184 L CB 0.134 42.221 42.059 0.046 0.000 1.146 184 L HN 0.066 nan 8.230 nan 0.000 0.484 185 L N 1.484 122.733 121.223 0.043 0.000 2.350 185 L HA 0.358 4.701 4.340 0.005 0.000 0.275 185 L C -1.823 175.055 176.870 0.013 0.000 1.099 185 L CA -1.833 53.020 54.840 0.023 0.000 0.808 185 L CB 0.522 42.585 42.059 0.008 0.000 1.149 185 L HN -0.144 nan 8.230 nan 0.000 0.442 186 P HA 0.039 nan 4.420 nan 0.000 0.277 186 P C 0.164 177.453 177.300 -0.019 0.000 1.276 186 P CA -0.421 62.677 63.100 -0.004 0.000 0.788 186 P CB 0.911 32.605 31.700 -0.011 0.000 1.114 187 E N -0.159 120.027 120.200 -0.023 0.000 2.072 187 E HA -0.075 4.277 4.350 0.005 0.000 0.190 187 E C 0.482 177.055 176.600 -0.045 0.000 0.982 187 E CA 0.582 56.964 56.400 -0.030 0.000 0.803 187 E CB -0.009 29.674 29.700 -0.027 0.000 0.755 187 E HN 0.376 nan 8.360 nan 0.000 0.453 188 S N -0.320 115.344 115.700 -0.060 0.000 2.541 188 S HA 0.283 4.756 4.470 0.005 0.000 0.283 188 S C 0.377 174.931 174.600 -0.077 0.000 1.196 188 S CA -0.712 57.440 58.200 -0.081 0.000 1.062 188 S CB 1.136 64.263 63.200 -0.123 0.000 1.009 188 S HN 0.314 nan 8.310 nan 0.000 0.502 189 L N 2.802 123.989 121.223 -0.060 0.000 2.872 189 L HA 0.323 4.666 4.340 0.005 0.000 0.245 189 L C -0.246 176.650 176.870 0.043 0.000 1.211 189 L CA -0.351 54.477 54.840 -0.021 0.000 1.013 189 L CB -0.081 41.967 42.059 -0.019 0.000 1.326 189 L HN 0.549 nan 8.230 nan 0.000 0.525 190 D N 1.187 121.534 120.400 -0.088 0.000 2.423 190 D HA 0.204 4.847 4.640 0.005 0.000 0.238 190 D C -0.411 175.807 176.300 -0.138 0.000 1.142 190 D CA 0.788 54.678 54.000 -0.183 0.000 0.884 190 D CB 0.603 41.064 40.800 -0.565 0.000 1.199 190 D HN 0.140 nan 8.370 nan 0.000 0.438 191 Y N -1.714 118.519 120.300 -0.112 0.000 2.670 191 Y HA 0.617 5.170 4.550 0.005 0.000 0.334 191 Y C -1.363 174.517 175.900 -0.033 0.000 1.185 191 Y CA -1.475 56.565 58.100 -0.101 0.000 1.053 191 Y CB 1.009 39.464 38.460 -0.008 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.680 122.231 121.300 0.417 0.000 2.639 192 W HA 0.650 5.312 4.660 0.004 0.000 0.347 192 W C -0.669 176.097 176.519 0.412 0.000 1.067 192 W CA -0.735 56.801 57.345 0.319 0.000 1.218 192 W CB 2.262 31.879 29.460 0.260 0.000 1.393 192 W HN 0.713 nan 8.180 nan 0.000 0.557 193 T N 1.993 116.899 114.554 0.586 0.000 2.916 193 T HA 0.655 5.007 4.350 0.005 0.000 0.305 193 T C -1.801 173.170 174.700 0.451 0.000 1.119 193 T CA -0.252 62.122 62.100 0.456 0.000 1.008 193 T CB 1.450 70.536 68.868 0.365 0.000 1.129 193 T HN 0.327 nan 8.240 nan 0.000 0.480 194 Y N 1.700 122.140 120.300 0.233 0.000 2.604 194 Y HA 0.739 5.291 4.550 0.004 0.000 0.331 194 Y C -3.281 172.754 175.900 0.225 0.000 1.158 194 Y CA -2.533 55.682 58.100 0.192 0.000 1.056 194 Y CB 0.644 39.200 38.460 0.161 0.000 1.330 194 Y HN 0.403 nan 8.280 nan 0.000 0.457 195 P HA 0.506 nan 4.420 nan 0.000 0.281 195 P C -0.346 177.016 177.300 0.103 0.000 1.252 195 P CA 0.486 63.616 63.100 0.050 0.000 0.778 195 P CB 1.768 33.536 31.700 0.114 0.000 0.895 196 G N 1.560 110.419 108.800 0.098 0.000 2.933 196 G HA2 0.623 4.586 3.960 0.005 0.000 0.203 196 G HA3 0.623 4.586 3.960 0.005 0.000 0.203 196 G C -1.047 174.017 174.900 0.272 0.000 1.170 196 G CA -0.317 44.955 45.100 0.286 0.000 0.880 196 G HN 0.643 nan 8.290 nan 0.000 0.573 197 S N -1.306 114.631 115.700 0.396 0.000 2.661 197 S HA 0.726 5.199 4.470 0.005 0.000 0.285 197 S C -0.443 174.375 174.600 0.364 0.000 1.138 197 S CA -0.734 57.629 58.200 0.270 0.000 0.855 197 S CB 1.193 64.502 63.200 0.182 0.000 1.136 197 S HN 0.642 nan 8.310 nan 0.000 0.484 198 L N 1.557 122.893 121.223 0.189 0.000 2.483 198 L HA 0.226 4.569 4.340 0.005 0.000 0.276 198 L C 1.722 178.715 176.870 0.205 0.000 1.213 198 L CA 0.169 55.127 54.840 0.196 0.000 0.843 198 L CB 0.485 42.580 42.059 0.060 0.000 1.107 198 L HN 1.088 nan 8.230 nan 0.000 0.487 199 T N -3.600 111.116 114.554 0.271 0.000 3.069 199 T HA 0.092 4.445 4.350 0.005 0.000 0.252 199 T C 0.495 175.293 174.700 0.163 0.000 1.053 199 T CA 0.129 62.367 62.100 0.230 0.000 0.964 199 T CB -0.182 68.835 68.868 0.248 0.000 1.005 199 T HN 0.737 nan 8.240 nan 0.000 0.532 200 T N -1.037 113.467 114.554 -0.085 0.000 2.916 200 T HA 0.652 5.005 4.350 0.005 0.000 0.292 200 T C -3.367 170.737 174.700 -0.992 0.000 1.064 200 T CA -2.470 59.225 62.100 -0.674 0.000 1.011 200 T CB 1.658 70.139 68.868 -0.644 0.000 1.152 200 T HN -0.232 nan 8.240 nan 0.000 0.510 201 P HA 0.125 nan 4.420 nan 0.000 0.265 201 P C -1.721 174.961 177.300 -1.031 0.000 1.187 201 P CA -0.923 61.105 63.100 -1.787 0.000 0.766 201 P CB 0.081 29.996 31.700 -2.975 0.000 0.820 202 P HA 0.092 nan 4.420 nan 0.000 0.253 202 P C 0.212 177.264 177.300 -0.413 0.000 1.260 202 P CA 0.225 62.939 63.100 -0.644 0.000 0.800 202 P CB -0.033 31.546 31.700 -0.202 0.000 1.162 203 L N -2.892 118.114 121.223 -0.362 0.000 4.040 203 L HA -0.207 4.136 4.340 0.005 0.000 0.410 203 L C 0.365 177.206 176.870 -0.049 0.000 1.187 203 L CA 0.050 54.791 54.840 -0.166 0.000 0.956 203 L CB -2.288 39.686 42.059 -0.142 0.000 2.022 203 L HN 0.081 nan 8.230 nan 0.000 0.897 204 L N 0.854 122.043 121.223 -0.057 0.000 2.485 204 L HA 0.007 4.350 4.340 0.005 0.000 0.275 204 L C 1.242 178.116 176.870 0.007 0.000 1.207 204 L CA 0.458 55.283 54.840 -0.026 0.000 0.855 204 L CB 0.210 42.237 42.059 -0.054 0.000 1.114 204 L HN 0.145 nan 8.230 nan 0.000 0.485 205 E N 2.468 122.678 120.200 0.016 0.000 2.028 205 E HA 0.079 4.432 4.350 0.005 0.000 0.275 205 E C 0.147 176.755 176.600 0.013 0.000 1.171 205 E CA -0.241 56.183 56.400 0.040 0.000 1.186 205 E CB 0.076 29.807 29.700 0.051 0.000 1.256 205 E HN 0.707 nan 8.360 nan 0.000 0.474 206 C N -1.181 118.114 119.300 -0.009 0.000 3.386 206 C HA 0.418 4.881 4.460 0.005 0.000 0.279 206 C C 0.356 175.319 174.990 -0.044 0.000 1.508 206 C CA -0.656 58.337 59.018 -0.041 0.000 1.801 206 C CB -0.949 26.735 27.740 -0.094 0.000 2.798 206 C HN 0.151 nan 8.230 nan 0.000 0.605 207 V N 1.937 121.816 119.914 -0.058 0.000 2.459 207 V HA 0.462 4.585 4.120 0.005 0.000 0.295 207 V C 0.101 176.070 176.094 -0.209 0.000 1.029 207 V CA 0.309 62.491 62.300 -0.197 0.000 0.874 207 V CB 1.860 33.447 31.823 -0.393 0.000 0.985 207 V HN 0.429 nan 8.190 nan 0.000 0.438 208 T N 4.628 119.033 114.554 -0.248 0.000 2.727 208 T HA 0.269 4.622 4.350 0.005 0.000 0.298 208 T C -0.486 173.997 174.700 -0.363 0.000 0.942 208 T CA 0.019 61.979 62.100 -0.234 0.000 0.997 208 T CB -0.022 68.727 68.868 -0.198 0.000 0.917 208 T HN 0.552 nan 8.240 nan 0.000 0.487 209 W N 3.646 124.733 121.300 -0.354 0.000 2.315 209 W HA 0.536 5.197 4.660 0.001 0.000 0.316 209 W C 0.040 176.446 176.519 -0.188 0.000 1.211 209 W CA -0.781 56.371 57.345 -0.321 0.000 1.201 209 W CB 0.547 29.664 29.460 -0.571 0.000 1.184 209 W HN 0.453 nan 8.180 nan 0.000 0.544 210 I N 4.667 125.296 120.570 0.099 0.000 2.420 210 I HA 0.232 4.405 4.170 0.005 0.000 0.282 210 I C -0.787 175.422 176.117 0.154 0.000 1.019 210 I CA -0.915 60.419 61.300 0.056 0.000 1.130 210 I CB 0.874 38.741 38.000 -0.222 0.000 1.262 210 I HN -0.084 nan 8.210 nan 0.000 0.454 211 V N 7.042 127.119 119.914 0.271 0.000 2.384 211 V HA 0.386 4.509 4.120 0.005 0.000 0.287 211 V C 0.307 176.565 176.094 0.274 0.000 1.020 211 V CA -0.605 61.815 62.300 0.200 0.000 0.850 211 V CB 1.813 33.727 31.823 0.153 0.000 0.987 211 V HN 0.503 nan 8.190 nan 0.000 0.436 212 L N 4.317 125.600 121.223 0.099 0.000 2.397 212 L HA 0.312 4.655 4.340 0.005 0.000 0.271 212 L C 1.631 178.558 176.870 0.096 0.000 1.148 212 L CA -0.084 54.793 54.840 0.061 0.000 0.825 212 L CB 0.688 42.747 42.059 -0.001 0.000 1.117 212 L HN 0.713 nan 8.230 nan 0.000 0.456 213 K N 2.270 122.568 120.400 -0.171 0.000 2.155 213 K HA -0.078 4.245 4.320 0.005 0.000 0.203 213 K C 0.668 177.266 176.600 -0.003 0.000 1.052 213 K CA 0.846 56.980 56.287 -0.256 0.000 0.948 213 K CB 0.275 32.242 32.500 -0.887 0.000 0.728 213 K HN 0.623 nan 8.250 nan 0.000 0.448 214 E N 2.007 122.171 120.200 -0.060 0.000 2.167 214 E HA 0.176 4.529 4.350 0.005 0.000 0.284 214 E C -2.432 174.189 176.600 0.035 0.000 1.016 214 E CA -2.759 53.629 56.400 -0.019 0.000 0.817 214 E CB 1.075 30.736 29.700 -0.064 0.000 1.080 214 E HN 0.069 nan 8.360 nan 0.000 0.397 215 P HA 0.157 nan 4.420 nan 0.000 0.274 215 P C -0.465 176.858 177.300 0.038 0.000 1.246 215 P CA -0.223 62.889 63.100 0.019 0.000 0.795 215 P CB 0.502 32.163 31.700 -0.065 0.000 1.006 216 I N -2.106 118.496 120.570 0.054 0.000 2.577 216 I HA 0.663 4.836 4.170 0.005 0.000 0.305 216 I C -0.055 176.104 176.117 0.071 0.000 0.986 216 I CA -0.852 60.485 61.300 0.062 0.000 1.189 216 I CB 1.852 39.899 38.000 0.077 0.000 1.355 216 I HN 0.248 nan 8.210 nan 0.000 0.476 217 S N 4.269 120.005 115.700 0.059 0.000 2.509 217 S HA 0.837 5.310 4.470 0.005 0.000 0.297 217 S C -0.340 174.281 174.600 0.034 0.000 1.118 217 S CA -0.495 57.736 58.200 0.053 0.000 1.074 217 S CB 1.718 64.944 63.200 0.044 0.000 1.038 217 S HN 1.017 nan 8.310 nan 0.000 0.498 218 V N -0.153 119.767 119.914 0.009 0.000 3.102 218 V HA 0.910 5.032 4.120 0.005 0.000 0.312 218 V C 0.081 176.143 176.094 -0.052 0.000 1.135 218 V CA -0.679 61.602 62.300 -0.032 0.000 1.022 218 V CB 1.238 33.003 31.823 -0.096 0.000 1.056 218 V HN 1.210 nan 8.190 nan 0.000 0.436 219 S N 0.691 116.351 115.700 -0.068 0.000 2.652 219 S HA 0.336 4.809 4.470 0.005 0.000 0.270 219 S C 1.299 175.842 174.600 -0.094 0.000 1.243 219 S CA 0.423 58.587 58.200 -0.061 0.000 0.999 219 S CB 1.227 64.399 63.200 -0.045 0.000 0.973 219 S HN 1.267 nan 8.310 nan 0.000 0.544 220 S N 0.725 116.384 115.700 -0.069 0.000 2.380 220 S HA -0.188 4.285 4.470 0.005 0.000 0.229 220 S C 1.661 176.204 174.600 -0.096 0.000 1.043 220 S CA 2.058 60.213 58.200 -0.074 0.000 1.038 220 S CB -0.853 62.322 63.200 -0.043 0.000 0.872 220 S HN 0.822 nan 8.310 nan 0.000 0.456 221 E N 0.861 121.014 120.200 -0.080 0.000 2.110 221 E HA -0.108 4.245 4.350 0.005 0.000 0.193 221 E C 2.357 178.885 176.600 -0.120 0.000 0.988 221 E CA 1.142 57.495 56.400 -0.079 0.000 0.804 221 E CB -0.189 29.479 29.700 -0.053 0.000 0.745 221 E HN 0.603 nan 8.360 nan 0.000 0.458 222 Q N -0.207 119.502 119.800 -0.152 0.000 2.050 222 Q HA -0.097 4.246 4.340 0.005 0.000 0.202 222 Q C 2.263 178.006 176.000 -0.429 0.000 0.980 222 Q CA 1.327 56.997 55.803 -0.222 0.000 0.840 222 Q CB -0.191 28.427 28.738 -0.200 0.000 0.898 222 Q HN 0.186 nan 8.270 nan 0.000 0.424 223 V N 0.844 120.457 119.914 -0.503 0.000 2.809 223 V HA -0.152 3.971 4.120 0.005 0.000 0.256 223 V C 1.856 177.712 176.094 -0.396 0.000 1.080 223 V CA 0.954 62.809 62.300 -0.741 0.000 1.102 223 V CB -0.177 31.340 31.823 -0.511 0.000 0.705 223 V HN 0.305 nan 8.190 nan 0.000 0.475 224 L N -0.520 120.576 121.223 -0.210 0.000 2.141 224 L HA -0.156 4.187 4.340 0.005 0.000 0.209 224 L C 2.521 179.348 176.870 -0.072 0.000 1.094 224 L CA 1.617 56.399 54.840 -0.097 0.000 0.763 224 L CB -0.532 41.491 42.059 -0.059 0.000 0.908 224 L HN 0.227 nan 8.230 nan 0.000 0.437 225 K N -0.724 119.621 120.400 -0.091 0.000 2.211 225 K HA -0.111 4.212 4.320 0.005 0.000 0.203 225 K C 2.051 178.651 176.600 -0.001 0.000 1.050 225 K CA 1.001 57.262 56.287 -0.044 0.000 0.945 225 K CB -0.099 32.372 32.500 -0.049 0.000 0.732 225 K HN 0.099 nan 8.250 nan 0.000 0.451 226 F N 1.451 121.164 119.950 -0.395 0.000 2.171 226 F HA -0.106 4.431 4.527 0.017 0.000 0.300 226 F C 1.945 177.545 175.800 -0.333 0.000 1.090 226 F CA 1.117 58.727 58.000 -0.649 0.000 1.293 226 F CB -0.577 37.597 39.000 -1.375 0.000 1.013 226 F HN -0.061 nan 8.300 nan 0.000 0.486 227 R N 0.121 120.659 120.500 0.063 0.000 2.339 227 R HA -0.069 4.274 4.340 0.005 0.000 0.199 227 R C 1.427 177.805 176.300 0.130 0.000 1.018 227 R CA 0.513 56.746 56.100 0.222 0.000 1.036 227 R CB -0.216 30.186 30.300 0.171 0.000 0.899 227 R HN 0.254 nan 8.270 nan 0.000 0.473 228 K N 0.108 120.544 120.400 0.060 0.000 2.374 228 K HA 0.154 4.477 4.320 0.005 0.000 0.196 228 K C 0.258 176.869 176.600 0.019 0.000 1.023 228 K CA -0.048 56.256 56.287 0.029 0.000 1.103 228 K CB 0.411 32.909 32.500 -0.003 0.000 0.848 228 K HN 0.034 nan 8.250 nan 0.000 0.528 229 L N 0.987 122.235 121.223 0.042 0.000 2.476 229 L HA 0.080 4.422 4.340 0.005 0.000 0.255 229 L C 0.115 176.984 176.870 -0.000 0.000 1.218 229 L CA -0.068 54.790 54.840 0.030 0.000 0.819 229 L CB 0.408 42.529 42.059 0.104 0.000 1.119 229 L HN 0.147 nan 8.230 nan 0.000 0.485 230 N N -0.593 118.103 118.700 -0.007 0.000 2.269 230 N HA 0.263 5.006 4.740 0.005 0.000 0.304 230 N C -0.069 175.458 175.510 0.029 0.000 1.072 230 N CA -0.680 52.366 53.050 -0.006 0.000 0.802 230 N CB 1.707 40.215 38.487 0.035 0.000 1.348 230 N HN 0.354 nan 8.380 nan 0.000 0.484 231 F N 0.582 120.577 119.950 0.075 0.000 2.206 231 F HA -0.047 4.462 4.527 -0.031 0.000 0.298 231 F C 1.658 177.474 175.800 0.028 0.000 1.090 231 F CA 0.317 58.351 58.000 0.056 0.000 1.323 231 F CB -0.291 38.745 39.000 0.060 0.000 1.028 231 F HN 0.490 nan 8.300 nan 0.000 0.492 232 N N 0.758 119.591 118.700 0.221 0.000 2.399 232 N HA 0.190 4.933 4.740 0.005 0.000 0.250 232 N C 0.418 175.973 175.510 0.075 0.000 1.272 232 N CA 0.299 53.421 53.050 0.120 0.000 0.928 232 N CB 0.679 39.225 38.487 0.098 0.000 1.158 232 N HN 0.101 nan 8.380 nan 0.000 0.463 233 G N -0.862 107.965 108.800 0.046 0.000 2.477 233 G HA2 0.164 4.127 3.960 0.005 0.000 0.304 233 G HA3 0.164 4.127 3.960 0.005 0.000 0.304 233 G C -0.455 174.457 174.900 0.021 0.000 1.175 233 G CA -0.611 44.505 45.100 0.027 0.000 0.907 233 G HN 0.748 nan 8.290 nan 0.000 0.509 234 E N -0.661 119.546 120.200 0.012 0.000 2.481 234 E HA 0.299 4.652 4.350 0.005 0.000 0.263 234 E C 1.457 178.061 176.600 0.008 0.000 0.992 234 E CA 1.174 57.579 56.400 0.008 0.000 0.938 234 E CB 0.084 29.785 29.700 0.001 0.000 0.933 234 E HN 1.030 nan 8.360 nan 0.000 0.453 235 G N 3.496 112.302 108.800 0.009 0.000 2.320 235 G HA2 -0.309 3.654 3.960 0.005 0.000 0.242 235 G HA3 -0.309 3.654 3.960 0.005 0.000 0.242 235 G C 0.198 175.105 174.900 0.011 0.000 1.033 235 G CA 0.440 45.545 45.100 0.008 0.000 0.620 235 G HN 0.599 nan 8.290 nan 0.000 0.517 236 E N 1.267 121.476 120.200 0.016 0.000 2.322 236 E HA 0.494 4.847 4.350 0.005 0.000 0.257 236 E C -2.256 174.361 176.600 0.028 0.000 1.155 236 E CA -1.834 54.578 56.400 0.020 0.000 0.936 236 E CB 0.590 30.305 29.700 0.025 0.000 1.130 236 E HN 0.081 nan 8.360 nan 0.000 0.465 237 P HA -0.062 nan 4.420 nan 0.000 0.264 237 P C -0.915 176.417 177.300 0.053 0.000 1.193 237 P CA 0.447 63.570 63.100 0.038 0.000 0.763 237 P CB 0.327 32.049 31.700 0.036 0.000 0.810 238 E N 2.538 122.770 120.200 0.052 0.000 2.351 238 E HA 0.024 4.376 4.350 0.005 0.000 0.266 238 E C -0.461 176.191 176.600 0.087 0.000 1.031 238 E CA -0.030 56.407 56.400 0.063 0.000 0.911 238 E CB 0.316 30.045 29.700 0.048 0.000 0.986 238 E HN 0.176 nan 8.360 nan 0.000 0.446 239 E N 4.586 124.859 120.200 0.121 0.000 2.216 239 E HA 0.256 4.609 4.350 0.005 0.000 0.260 239 E C -1.215 175.471 176.600 0.143 0.000 0.880 239 E CA -0.574 55.933 56.400 0.178 0.000 0.765 239 E CB 0.892 30.753 29.700 0.268 0.000 1.174 239 E HN 0.509 nan 8.360 nan 0.000 0.417 240 L N 3.727 125.001 121.223 0.085 0.000 2.426 240 L HA 0.295 4.638 4.340 0.005 0.000 0.271 240 L C 0.950 177.658 176.870 -0.270 0.000 1.169 240 L CA -0.077 54.752 54.840 -0.018 0.000 0.836 240 L CB 0.531 42.613 42.059 0.038 0.000 1.112 240 L HN 0.521 nan 8.230 nan 0.000 0.465 241 M N 5.740 125.085 119.600 -0.426 0.000 2.557 241 M HA 0.352 4.835 4.480 0.005 0.000 0.328 241 M C -0.875 175.205 176.300 -0.366 0.000 1.423 241 M CA -0.347 54.354 55.300 -0.998 0.000 1.418 241 M CB -0.079 32.204 32.600 -0.529 0.000 1.381 241 M HN 0.464 nan 8.290 nan 0.000 0.467 242 V N 0.973 120.663 119.914 -0.373 0.000 3.114 242 V HA 0.559 4.682 4.120 0.005 0.000 0.308 242 V C -0.456 175.611 176.094 -0.046 0.000 1.168 242 V CA -0.961 61.291 62.300 -0.080 0.000 1.015 242 V CB 1.951 33.860 31.823 0.143 0.000 1.050 242 V HN 0.749 nan 8.190 nan 0.000 0.433 243 D N 2.226 122.630 120.400 0.006 0.000 2.699 243 D HA -0.150 4.493 4.640 0.005 0.000 0.239 243 D C 0.174 176.288 176.300 -0.310 0.000 1.136 243 D CA 1.373 55.411 54.000 0.063 0.000 0.668 243 D CB -0.881 39.950 40.800 0.052 0.000 1.060 243 D HN 1.063 nan 8.370 nan 0.000 0.429 244 N N 0.421 118.868 118.700 -0.422 0.000 2.994 244 N HA 0.086 4.829 4.740 0.005 0.000 0.306 244 N C -0.024 175.170 175.510 -0.527 0.000 1.348 244 N CA -0.593 51.808 53.050 -1.083 0.000 1.109 244 N CB -0.403 37.614 38.487 -0.783 0.000 1.415 244 N HN 0.440 nan 8.380 nan 0.000 0.529 245 W N -0.449 120.725 121.300 -0.209 0.000 2.781 245 W HA 0.559 5.221 4.660 0.004 0.000 0.345 245 W C -0.558 176.090 176.519 0.214 0.000 1.085 245 W CA -1.081 56.317 57.345 0.088 0.000 1.198 245 W CB 0.835 30.334 29.460 0.065 0.000 1.423 245 W HN -0.117 nan 8.180 nan 0.000 0.532 246 R N 3.123 123.865 120.500 0.403 0.000 2.368 246 R HA 0.455 4.798 4.340 0.005 0.000 0.302 246 R C -2.310 174.151 176.300 0.268 0.000 1.002 246 R CA -1.534 54.678 56.100 0.187 0.000 0.929 246 R CB 1.482 31.896 30.300 0.190 0.000 1.073 246 R HN 0.123 nan 8.270 nan 0.000 0.464 247 P HA 0.095 nan 4.420 nan 0.000 0.274 247 P C -1.047 176.297 177.300 0.073 0.000 1.246 247 P CA -0.359 62.882 63.100 0.235 0.000 0.795 247 P CB 0.674 32.447 31.700 0.121 0.000 1.006 248 A N 2.167 125.016 122.820 0.048 0.000 2.565 248 A HA 0.097 4.420 4.320 0.005 0.000 0.237 248 A C 0.327 177.887 177.584 -0.039 0.000 1.053 248 A CA 0.312 52.328 52.037 -0.036 0.000 0.755 248 A CB -0.497 18.475 19.000 -0.046 0.000 0.980 248 A HN 0.418 nan 8.150 nan 0.000 0.506 249 Q N 1.118 120.884 119.800 -0.057 0.000 2.248 249 Q HA 0.485 4.828 4.340 0.005 0.000 0.263 249 Q C -2.524 173.449 176.000 -0.045 0.000 1.007 249 Q CA -2.056 53.723 55.803 -0.040 0.000 0.877 249 Q CB 0.448 29.175 28.738 -0.017 0.000 1.315 249 Q HN 0.494 nan 8.270 nan 0.000 0.454 250 P HA 0.015 nan 4.420 nan 0.000 0.268 250 P C 0.482 177.765 177.300 -0.029 0.000 1.204 250 P CA -0.203 62.877 63.100 -0.033 0.000 0.768 250 P CB 0.521 32.207 31.700 -0.023 0.000 0.842 251 L N 3.091 124.288 121.223 -0.044 0.000 2.217 251 L HA -0.093 4.250 4.340 0.005 0.000 0.211 251 L C 0.954 177.822 176.870 -0.004 0.000 1.107 251 L CA 1.510 56.324 54.840 -0.044 0.000 0.783 251 L CB -0.661 41.354 42.059 -0.072 0.000 0.919 251 L HN 0.372 nan 8.230 nan 0.000 0.442 252 K N -0.794 119.603 120.400 -0.004 0.000 1.987 252 K HA -0.342 3.981 4.320 0.005 0.000 0.206 252 K C 0.480 177.090 176.600 0.017 0.000 1.587 252 K CA 1.698 57.991 56.287 0.010 0.000 0.589 252 K CB -1.665 30.848 32.500 0.022 0.000 0.682 252 K HN 0.295 nan 8.250 nan 0.000 0.876 253 N N 2.240 120.957 118.700 0.028 0.000 2.683 253 N HA 0.035 4.778 4.740 0.005 0.000 0.256 253 N C -0.326 175.212 175.510 0.047 0.000 1.270 253 N CA 0.257 53.326 53.050 0.033 0.000 0.954 253 N CB -0.003 38.504 38.487 0.033 0.000 1.289 253 N HN 0.135 nan 8.380 nan 0.000 0.508 254 R N 0.039 120.568 120.500 0.049 0.000 2.803 254 R HA 0.390 4.733 4.340 0.005 0.000 0.276 254 R C -0.534 175.800 176.300 0.057 0.000 0.978 254 R CA -0.761 55.385 56.100 0.076 0.000 0.939 254 R CB 1.734 32.109 30.300 0.125 0.000 1.179 254 R HN 0.168 nan 8.270 nan 0.000 0.472 255 Q N 1.916 121.763 119.800 0.079 0.000 2.333 255 Q HA 0.416 4.759 4.340 0.005 0.000 0.267 255 Q C -0.576 175.486 176.000 0.103 0.000 1.012 255 Q CA -0.600 55.242 55.803 0.066 0.000 0.824 255 Q CB 2.549 31.323 28.738 0.060 0.000 1.290 255 Q HN 0.426 nan 8.270 nan 0.000 0.449 256 I N 2.512 123.125 120.570 0.071 0.000 2.395 256 I HA 0.219 4.392 4.170 0.005 0.000 0.289 256 I C -0.072 176.135 176.117 0.151 0.000 1.023 256 I CA -0.263 61.112 61.300 0.125 0.000 1.350 256 I CB 0.735 38.742 38.000 0.011 0.000 1.409 256 I HN 0.304 nan 8.210 nan 0.000 0.507 257 K N 4.632 125.157 120.400 0.208 0.000 2.156 257 K HA 0.781 5.103 4.320 0.005 0.000 0.254 257 K C -0.728 175.987 176.600 0.191 0.000 0.950 257 K CA -0.531 55.844 56.287 0.147 0.000 0.849 257 K CB 2.064 34.619 32.500 0.092 0.000 1.100 257 K HN 0.676 nan 8.250 nan 0.000 0.434 258 A N 0.602 123.451 122.820 0.048 0.000 2.342 258 A HA 0.335 4.658 4.320 0.005 0.000 0.323 258 A C 0.433 177.852 177.584 -0.274 0.000 1.125 258 A CA -0.649 51.291 52.037 -0.161 0.000 0.785 258 A CB 1.016 19.780 19.000 -0.393 0.000 1.221 258 A HN 0.766 nan 8.150 nan 0.000 0.463 259 S N 0.690 116.145 115.700 -0.409 0.000 2.593 259 S HA 0.364 4.837 4.470 0.005 0.000 0.217 259 S C 0.023 174.679 174.600 0.093 0.000 0.966 259 S CA 0.157 58.142 58.200 -0.359 0.000 0.914 259 S CB -0.892 61.729 63.200 -0.966 0.000 0.776 259 S HN 1.269 nan 8.310 nan 0.000 0.523 260 F N 0.119 120.086 119.950 0.030 0.000 2.613 260 F HA 0.845 5.375 4.527 0.004 0.000 0.310 260 F C -0.825 174.867 175.800 -0.180 0.000 1.085 260 F CA -1.533 56.438 58.000 -0.048 0.000 0.945 260 F CB 1.060 39.946 39.000 -0.190 0.000 1.298 260 F HN 0.049 nan 8.300 nan 0.000 0.455 261 K N 0.000 120.126 120.400 -0.457 0.000 2.780 261 K HA 0.000 4.323 4.320 0.005 0.000 0.191 261 K CA 0.000 55.974 56.287 -0.522 0.000 0.838 261 K CB 0.000 32.008 32.500 -0.819 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543