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 2h29_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIVLYGGQ FNPIHTAHMI VASEVFHELQ PDEFYFLPSF MSPLKKHHDF DATA SEQUENCE IDVQHRLTMI QMIIDELGFG DICDDEIKRG GQSYTYDTIK AFKEQHKDSE DATA SEQUENCE LYFVIGTDQY NQLEKWYQIE YLKEMVTFVV VNRDKNSQNV ENAMIAIQIP DATA SEQUENCE RVDISSTMIR QRVSEGKSIQ VLVPKSVENY IKGEGLYE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 K N 3.021 123.470 120.400 0.081 0.000 2.326 2 K HA 0.292 4.612 4.320 0.001 0.000 0.275 2 K C -0.891 175.788 176.600 0.132 0.000 1.018 2 K CA -0.135 56.207 56.287 0.092 0.000 0.962 2 K CB 0.589 33.147 32.500 0.096 0.000 0.953 2 K HN 0.328 nan 8.250 nan 0.000 0.475 3 K N 3.951 124.421 120.400 0.118 0.000 2.248 3 K HA 0.312 4.632 4.320 0.001 0.000 0.281 3 K C -0.539 176.156 176.600 0.158 0.000 1.054 3 K CA -0.433 55.955 56.287 0.167 0.000 0.903 3 K CB 0.843 33.346 32.500 0.005 0.000 1.077 3 K HN 0.550 nan 8.250 nan 0.000 0.474 4 I N 3.416 124.137 120.570 0.250 0.000 2.406 4 I HA 0.233 4.404 4.170 0.001 0.000 0.290 4 I C -0.429 175.800 176.117 0.187 0.000 0.999 4 I CA -1.137 60.296 61.300 0.222 0.000 1.124 4 I CB 1.895 40.076 38.000 0.303 0.000 1.289 4 I HN 0.162 nan 8.210 nan 0.000 0.441 5 V N 7.444 127.373 119.914 0.025 0.000 2.435 5 V HA 0.446 4.567 4.120 0.001 0.000 0.290 5 V C -0.215 175.663 176.094 -0.359 0.000 1.030 5 V CA -0.515 61.694 62.300 -0.151 0.000 0.881 5 V CB 1.779 33.440 31.823 -0.271 0.000 0.983 5 V HN 0.414 nan 8.190 nan 0.000 0.445 6 L N 5.190 126.200 121.223 -0.355 0.000 2.346 6 L HA 0.511 4.852 4.340 0.001 0.000 0.276 6 L C -0.969 175.538 176.870 -0.606 0.000 1.006 6 L CA -0.490 54.080 54.840 -0.449 0.000 0.817 6 L CB 1.536 43.393 42.059 -0.336 0.000 1.272 6 L HN 0.600 nan 8.230 nan 0.000 0.421 7 Y N 2.125 122.008 120.300 -0.694 0.000 2.388 7 Y HA 0.733 5.284 4.550 0.001 0.000 0.328 7 Y C 0.217 176.031 175.900 -0.144 0.000 0.963 7 Y CA -1.508 56.309 58.100 -0.471 0.000 1.240 7 Y CB 1.300 39.575 38.460 -0.308 0.000 1.118 7 Y HN 0.593 nan 8.280 nan 0.000 0.484 8 G N 2.191 110.784 108.800 -0.345 0.000 2.400 8 G HA2 0.604 4.564 3.960 0.001 0.000 0.301 8 G HA3 0.604 4.564 3.960 0.001 0.000 0.301 8 G C -0.460 174.246 174.900 -0.323 0.000 1.154 8 G CA -0.146 44.893 45.100 -0.102 0.000 0.852 8 G HN 1.121 nan 8.290 nan 0.000 0.511 9 G N -0.168 108.357 108.800 -0.457 0.000 2.387 9 G HA2 0.331 4.291 3.960 0.001 0.000 0.294 9 G HA3 0.331 4.291 3.960 0.001 0.000 0.294 9 G C 0.116 174.588 174.900 -0.714 0.000 1.509 9 G CA -0.493 43.992 45.100 -1.026 0.000 0.806 9 G HN 0.507 nan 8.290 nan 0.000 0.546 10 Q N -0.595 118.877 119.800 -0.546 0.000 2.123 10 Q HA 0.120 4.460 4.340 0.001 0.000 0.199 10 Q C 0.212 176.126 176.000 -0.143 0.000 0.966 10 Q CA 0.856 56.508 55.803 -0.251 0.000 0.845 10 Q CB -0.038 28.608 28.738 -0.154 0.000 0.907 10 Q HN 0.600 nan 8.270 nan 0.000 0.439 11 F N 1.127 120.984 119.950 -0.155 0.000 2.773 11 F HA -0.268 4.260 4.527 0.001 0.000 0.251 11 F C 0.146 175.932 175.800 -0.024 0.000 1.020 11 F CA 0.190 58.072 58.000 -0.196 0.000 0.924 11 F CB -1.444 37.389 39.000 -0.279 0.000 0.919 11 F HN 0.236 nan 8.300 nan 0.000 0.846 12 N N 1.740 120.532 118.700 0.152 0.000 2.765 12 N HA 0.236 4.977 4.740 0.001 0.000 0.277 12 N C -2.890 172.670 175.510 0.083 0.000 1.750 12 N CA -1.385 51.775 53.050 0.183 0.000 0.827 12 N CB 1.354 39.928 38.487 0.145 0.000 1.200 12 N HN 0.026 nan 8.380 nan 0.000 0.494 13 P HA 0.272 nan 4.420 nan 0.000 0.283 13 P C 0.189 177.654 177.300 0.274 0.000 1.271 13 P CA -0.590 62.675 63.100 0.275 0.000 0.841 13 P CB 1.928 33.826 31.700 0.330 0.000 1.122 14 I N 2.031 122.730 120.570 0.214 0.000 2.813 14 I HA 0.022 4.193 4.170 0.001 0.000 0.287 14 I C 0.379 176.640 176.117 0.240 0.000 1.196 14 I CA 0.740 62.153 61.300 0.190 0.000 1.421 14 I CB 0.114 38.032 38.000 -0.135 0.000 1.365 14 I HN 0.614 nan 8.210 nan 0.000 0.591 15 H N 1.551 120.893 119.070 0.454 0.000 2.947 15 H HA 0.383 4.940 4.556 0.001 0.000 0.290 15 H C 0.302 175.708 175.328 0.131 0.000 1.430 15 H CA -0.541 55.614 56.048 0.179 0.000 1.189 15 H CB 0.299 30.105 29.762 0.074 0.000 1.875 15 H HN 0.354 nan 8.280 nan 0.000 0.568 16 T N -0.358 114.383 114.554 0.312 0.000 2.833 16 T HA -0.079 4.272 4.350 0.001 0.000 0.269 16 T C 2.070 176.911 174.700 0.235 0.000 1.054 16 T CA 1.888 64.107 62.100 0.198 0.000 1.135 16 T CB -0.571 68.359 68.868 0.104 0.000 0.869 16 T HN 0.682 nan 8.240 nan 0.000 0.466 17 A N 1.102 124.104 122.820 0.304 0.000 1.930 17 A HA -0.139 4.182 4.320 0.001 0.000 0.217 17 A C 1.856 179.632 177.584 0.320 0.000 1.175 17 A CA 1.631 53.811 52.037 0.240 0.000 0.627 17 A CB -0.874 18.195 19.000 0.115 0.000 0.815 17 A HN 0.669 nan 8.150 nan 0.000 0.443 18 H N -0.837 118.495 119.070 0.437 0.000 2.387 18 H HA -0.077 4.479 4.556 0.001 0.000 0.299 18 H C 2.118 177.704 175.328 0.430 0.000 1.099 18 H CA 1.810 58.127 56.048 0.448 0.000 1.315 18 H CB -0.215 29.744 29.762 0.328 0.000 1.380 18 H HN 0.450 nan 8.280 nan 0.000 0.513 19 M N -0.244 119.587 119.600 0.385 0.000 2.175 19 M HA -0.106 4.375 4.480 0.001 0.000 0.264 19 M C 2.056 178.496 176.300 0.232 0.000 1.063 19 M CA 1.316 56.770 55.300 0.258 0.000 1.119 19 M CB -0.033 32.646 32.600 0.132 0.000 1.377 19 M HN 0.240 nan 8.290 nan 0.000 0.415 20 I N -0.477 120.220 120.570 0.212 0.000 2.252 20 I HA -0.243 3.927 4.170 0.001 0.000 0.245 20 I C 2.319 178.534 176.117 0.163 0.000 1.102 20 I CA 0.980 62.378 61.300 0.164 0.000 1.385 20 I CB -0.276 37.803 38.000 0.132 0.000 1.064 20 I HN 0.046 nan 8.210 nan 0.000 0.414 21 V N 1.046 121.071 119.914 0.185 0.000 2.255 21 V HA -0.349 3.772 4.120 0.001 0.000 0.247 21 V C 2.711 178.828 176.094 0.038 0.000 1.051 21 V CA 2.187 64.541 62.300 0.090 0.000 1.018 21 V CB -1.105 30.761 31.823 0.072 0.000 0.641 21 V HN 0.514 nan 8.190 nan 0.000 0.445 22 A N -0.641 122.258 122.820 0.132 0.000 1.883 22 A HA -0.268 4.053 4.320 0.001 0.000 0.217 22 A C 2.583 180.236 177.584 0.115 0.000 1.186 22 A CA 2.494 54.599 52.037 0.113 0.000 0.624 22 A CB -0.955 18.190 19.000 0.241 0.000 0.822 22 A HN 0.510 nan 8.150 nan 0.000 0.444 23 S N -0.589 115.283 115.700 0.286 0.000 2.356 23 S HA -0.191 4.279 4.470 0.001 0.000 0.223 23 S C 1.953 176.753 174.600 0.333 0.000 1.032 23 S CA 1.643 60.090 58.200 0.412 0.000 1.005 23 S CB -0.435 62.998 63.200 0.387 0.000 0.867 23 S HN 0.590 nan 8.310 nan 0.000 0.449 24 E N 0.478 120.797 120.200 0.199 0.000 2.077 24 E HA -0.080 4.271 4.350 0.001 0.000 0.193 24 E C 2.319 178.963 176.600 0.072 0.000 0.989 24 E CA 1.234 57.713 56.400 0.132 0.000 0.800 24 E CB -0.577 29.171 29.700 0.080 0.000 0.746 24 E HN 0.456 nan 8.360 nan 0.000 0.452 25 V N 1.298 121.240 119.914 0.048 0.000 2.358 25 V HA -0.230 3.891 4.120 0.001 0.000 0.246 25 V C 2.150 178.218 176.094 -0.044 0.000 1.047 25 V CA 1.719 64.029 62.300 0.017 0.000 1.035 25 V CB -0.590 31.273 31.823 0.067 0.000 0.658 25 V HN 0.148 nan 8.190 nan 0.000 0.452 26 F N 0.478 120.254 119.950 -0.290 0.000 2.134 26 F HA -0.207 4.321 4.527 0.001 0.000 0.299 26 F C 2.567 178.026 175.800 -0.568 0.000 1.097 26 F CA 2.010 59.647 58.000 -0.606 0.000 1.264 26 F CB -0.396 37.713 39.000 -1.485 0.000 1.001 26 F HN 0.265 nan 8.300 nan 0.000 0.479 27 H N 0.069 118.987 119.070 -0.253 0.000 2.395 27 H HA -0.058 4.499 4.556 0.001 0.000 0.299 27 H C 2.101 177.290 175.328 -0.231 0.000 1.070 27 H CA 1.527 57.430 56.048 -0.242 0.000 1.356 27 H CB -0.210 29.504 29.762 -0.079 0.000 1.401 27 H HN 0.418 nan 8.280 nan 0.000 0.524 28 E N 0.772 120.927 120.200 -0.075 0.000 2.047 28 E HA -0.063 4.287 4.350 0.001 0.000 0.191 28 E C 2.364 178.859 176.600 -0.175 0.000 0.987 28 E CA 0.550 56.892 56.400 -0.096 0.000 0.799 28 E CB -0.018 29.646 29.700 -0.061 0.000 0.752 28 E HN 0.416 nan 8.360 nan 0.000 0.449 29 L N 0.172 121.246 121.223 -0.248 0.000 2.375 29 L HA 0.025 4.366 4.340 0.001 0.000 0.215 29 L C 0.505 177.146 176.870 -0.380 0.000 1.108 29 L CA 0.152 54.803 54.840 -0.315 0.000 0.830 29 L CB -0.261 41.569 42.059 -0.382 0.000 0.959 29 L HN 0.090 nan 8.230 nan 0.000 0.457 30 Q N 0.296 119.784 119.800 -0.519 0.000 2.443 30 Q HA -0.158 4.182 4.340 0.001 0.000 0.337 30 Q C -2.097 173.613 176.000 -0.483 0.000 1.401 30 Q CA -0.290 55.144 55.803 -0.615 0.000 0.943 30 Q CB -1.412 27.095 28.738 -0.385 0.000 1.177 30 Q HN 0.363 nan 8.270 nan 0.000 0.394 31 P HA 0.058 nan 4.420 nan 0.000 0.276 31 P C 0.250 177.471 177.300 -0.130 0.000 1.252 31 P CA -0.252 62.707 63.100 -0.235 0.000 0.802 31 P CB 0.659 32.277 31.700 -0.137 0.000 1.035 32 D N -0.197 120.186 120.400 -0.028 0.000 2.183 32 D HA -0.048 4.593 4.640 0.001 0.000 0.203 32 D C 0.076 176.421 176.300 0.075 0.000 0.969 32 D CA 1.461 55.477 54.000 0.028 0.000 0.842 32 D CB 0.540 41.373 40.800 0.055 0.000 0.957 32 D HN 0.538 nan 8.370 nan 0.000 0.484 33 E N -0.807 119.443 120.200 0.084 0.000 2.314 33 E HA 0.406 4.757 4.350 0.001 0.000 0.272 33 E C -1.450 175.157 176.600 0.012 0.000 0.884 33 E CA -0.589 55.825 56.400 0.022 0.000 0.753 33 E CB 2.676 32.404 29.700 0.046 0.000 1.213 33 E HN -0.112 nan 8.360 nan 0.000 0.432 34 F N 2.784 122.579 119.950 -0.259 0.000 2.539 34 F HA 0.433 4.961 4.527 0.001 0.000 0.328 34 F C -1.683 173.865 175.800 -0.421 0.000 1.148 34 F CA -0.525 57.352 58.000 -0.204 0.000 0.940 34 F CB 0.822 39.819 39.000 -0.004 0.000 1.194 34 F HN 0.398 nan 8.300 nan 0.000 0.438 35 Y N 5.653 125.731 120.300 -0.369 0.000 2.335 35 Y HA 0.435 4.986 4.550 0.001 0.000 0.338 35 Y C -0.705 174.975 175.900 -0.366 0.000 0.977 35 Y CA -0.972 57.004 58.100 -0.206 0.000 1.114 35 Y CB 1.041 39.402 38.460 -0.164 0.000 1.182 35 Y HN 0.391 nan 8.280 nan 0.000 0.463 36 F N 4.074 124.108 119.950 0.139 0.000 2.467 36 F HA 0.243 4.770 4.527 0.001 0.000 0.362 36 F C 0.006 175.817 175.800 0.018 0.000 1.090 36 F CA -0.335 57.667 58.000 0.003 0.000 1.202 36 F CB 0.598 39.482 39.000 -0.194 0.000 1.113 36 F HN 0.295 nan 8.300 nan 0.000 0.541 37 L N 7.685 129.026 121.223 0.197 0.000 2.387 37 L HA 0.498 4.839 4.340 0.001 0.000 0.259 37 L C -2.512 174.499 176.870 0.234 0.000 1.050 37 L CA -2.206 52.724 54.840 0.150 0.000 0.922 37 L CB 0.479 42.571 42.059 0.056 0.000 1.280 37 L HN 0.187 nan 8.230 nan 0.000 0.449 38 P HA 0.180 nan 4.420 nan 0.000 0.276 38 P C -0.511 176.860 177.300 0.118 0.000 1.243 38 P CA -0.118 63.123 63.100 0.236 0.000 0.768 38 P CB 1.013 32.825 31.700 0.185 0.000 0.856 39 S N 2.896 118.627 115.700 0.052 0.000 2.585 39 S HA 0.130 4.601 4.470 0.001 0.000 0.273 39 S C 0.868 175.486 174.600 0.029 0.000 1.339 39 S CA -0.424 57.783 58.200 0.013 0.000 1.028 39 S CB 0.283 63.442 63.200 -0.068 0.000 0.906 39 S HN 0.362 nan 8.310 nan 0.000 0.528 40 F N 1.659 121.548 119.950 -0.101 0.000 2.074 40 F HA 0.359 4.887 4.527 0.001 0.000 0.293 40 F C 1.000 176.701 175.800 -0.165 0.000 1.116 40 F CA 0.887 58.810 58.000 -0.128 0.000 1.212 40 F CB 0.080 38.995 39.000 -0.141 0.000 0.998 40 F HN 0.510 nan 8.300 nan 0.000 0.471 41 M N 0.603 120.136 119.600 -0.112 0.000 2.090 41 M HA 0.194 4.674 4.480 0.001 0.000 0.277 41 M C -0.452 175.732 176.300 -0.193 0.000 0.935 41 M CA -0.358 54.810 55.300 -0.220 0.000 0.966 41 M CB 1.795 34.222 32.600 -0.288 0.000 1.635 41 M HN -0.261 nan 8.290 nan 0.000 0.446 42 S N 4.215 119.813 115.700 -0.170 0.000 2.516 42 S HA 0.247 4.717 4.470 0.001 0.000 0.282 42 S C -2.207 172.274 174.600 -0.198 0.000 1.286 42 S CA -0.784 57.304 58.200 -0.188 0.000 1.066 42 S CB 0.035 63.142 63.200 -0.154 0.000 0.884 42 S HN 0.337 nan 8.310 nan 0.000 0.491 43 P HA 0.166 nan 4.420 nan 0.000 0.267 43 P C 0.245 177.469 177.300 -0.126 0.000 1.200 43 P CA 0.004 62.974 63.100 -0.215 0.000 0.772 43 P CB 0.209 31.777 31.700 -0.219 0.000 0.855 44 L N -1.578 119.616 121.223 -0.048 0.000 4.613 44 L HA -0.220 4.120 4.340 0.001 0.000 0.409 44 L C 0.157 177.016 176.870 -0.018 0.000 1.100 44 L CA 0.889 55.721 54.840 -0.013 0.000 1.029 44 L CB -1.315 40.746 42.059 0.004 0.000 2.137 44 L HN 0.505 nan 8.230 nan 0.000 0.713 45 K N 0.518 120.899 120.400 -0.031 0.000 2.443 45 K HA 0.671 4.992 4.320 0.001 0.000 0.251 45 K C -0.246 176.336 176.600 -0.030 0.000 0.972 45 K CA -0.865 55.402 56.287 -0.033 0.000 0.833 45 K CB 2.302 34.775 32.500 -0.044 0.000 1.317 45 K HN -0.046 nan 8.250 nan 0.000 0.441 46 K N 1.016 121.376 120.400 -0.067 0.000 2.098 46 K HA 0.283 4.603 4.320 0.001 0.000 0.257 46 K C -0.186 176.340 176.600 -0.123 0.000 0.999 46 K CA -0.528 55.676 56.287 -0.139 0.000 0.924 46 K CB 0.610 33.004 32.500 -0.177 0.000 1.028 46 K HN 0.675 nan 8.250 nan 0.000 0.466 47 H N -2.159 116.822 119.070 -0.148 0.000 2.865 47 H HA 0.364 4.920 4.556 0.001 0.000 0.372 47 H C -0.527 174.696 175.328 -0.176 0.000 1.173 47 H CA -1.061 54.885 56.048 -0.172 0.000 1.147 47 H CB 0.650 30.327 29.762 -0.142 0.000 1.805 47 H HN 0.379 nan 8.280 nan 0.000 0.553 48 H N 0.722 119.849 119.070 0.095 0.000 2.745 48 H HA -0.011 4.546 4.556 0.001 0.000 0.373 48 H C 0.321 175.763 175.328 0.191 0.000 1.226 48 H CA 0.227 56.333 56.048 0.097 0.000 1.435 48 H CB 0.845 30.678 29.762 0.118 0.000 1.461 48 H HN 0.799 nan 8.280 nan 0.000 0.616 49 D N 0.581 121.161 120.400 0.302 0.000 2.104 49 D HA -0.154 4.486 4.640 0.001 0.000 0.194 49 D C 0.634 177.083 176.300 0.249 0.000 0.994 49 D CA 1.164 55.313 54.000 0.249 0.000 0.830 49 D CB -0.161 40.753 40.800 0.189 0.000 0.959 49 D HN 0.295 nan 8.370 nan 0.000 0.452 50 F N 1.527 121.545 119.950 0.114 0.000 2.420 50 F HA 0.267 4.795 4.527 0.001 0.000 0.352 50 F C -0.248 175.576 175.800 0.039 0.000 1.108 50 F CA -0.917 57.121 58.000 0.063 0.000 1.162 50 F CB 0.530 39.550 39.000 0.033 0.000 1.118 50 F HN -0.266 nan 8.300 nan 0.000 0.510 51 I N 5.558 125.634 120.570 -0.824 0.000 2.297 51 I HA 0.100 4.270 4.170 0.001 0.000 0.291 51 I C -0.202 175.287 176.117 -1.047 0.000 1.033 51 I CA -0.490 60.325 61.300 -0.808 0.000 1.253 51 I CB 0.453 37.783 38.000 -1.116 0.000 1.396 51 I HN 0.597 nan 8.210 nan 0.000 0.476 52 D N 5.277 125.351 120.400 -0.543 0.000 2.389 52 D HA 0.214 4.854 4.640 0.001 0.000 0.247 52 D C 0.523 176.734 176.300 -0.147 0.000 1.128 52 D CA -0.028 53.850 54.000 -0.202 0.000 0.884 52 D CB 1.726 42.650 40.800 0.207 0.000 1.194 52 D HN 0.269 nan 8.370 nan 0.000 0.441 53 V N 3.363 123.232 119.914 -0.074 0.000 2.948 53 V HA -0.058 4.062 4.120 0.001 0.000 0.234 53 V C 2.065 178.169 176.094 0.016 0.000 1.205 53 V CA 0.550 62.846 62.300 -0.007 0.000 1.234 53 V CB -0.212 31.634 31.823 0.038 0.000 1.020 53 V HN 0.764 nan 8.190 nan 0.000 0.491 54 Q N 0.030 119.817 119.800 -0.022 0.000 2.045 54 Q HA -0.295 4.045 4.340 0.001 0.000 0.206 54 Q C 2.178 178.170 176.000 -0.014 0.000 0.991 54 Q CA 2.371 58.135 55.803 -0.065 0.000 0.851 54 Q CB -0.257 28.383 28.738 -0.164 0.000 0.911 54 Q HN 0.705 nan 8.270 nan 0.000 0.418 55 H N 0.210 119.369 119.070 0.148 0.000 2.321 55 H HA -0.044 4.513 4.556 0.001 0.000 0.300 55 H C 2.337 177.758 175.328 0.156 0.000 1.087 55 H CA 1.561 57.748 56.048 0.232 0.000 1.319 55 H CB -0.155 29.719 29.762 0.186 0.000 1.379 55 H HN 0.313 nan 8.280 nan 0.000 0.501 56 R N 0.317 120.952 120.500 0.225 0.000 2.070 56 R HA -0.083 4.257 4.340 0.001 0.000 0.233 56 R C 2.717 179.038 176.300 0.034 0.000 1.137 56 R CA 0.998 57.182 56.100 0.140 0.000 0.945 56 R CB -0.429 29.948 30.300 0.128 0.000 0.845 56 R HN 0.206 nan 8.270 nan 0.000 0.430 57 L N 0.098 121.331 121.223 0.015 0.000 2.012 57 L HA -0.221 4.120 4.340 0.001 0.000 0.210 57 L C 2.490 179.303 176.870 -0.094 0.000 1.073 57 L CA 1.584 56.403 54.840 -0.036 0.000 0.748 57 L CB -0.789 41.264 42.059 -0.010 0.000 0.891 57 L HN 0.269 nan 8.230 nan 0.000 0.431 58 T N -0.352 114.143 114.554 -0.098 0.000 2.684 58 T HA -0.255 4.096 4.350 0.001 0.000 0.267 58 T C 1.907 176.419 174.700 -0.314 0.000 1.036 58 T CA 1.686 63.650 62.100 -0.227 0.000 1.148 58 T CB -0.212 68.467 68.868 -0.314 0.000 0.863 58 T HN 0.244 nan 8.240 nan 0.000 0.436 59 M N 0.018 119.469 119.600 -0.247 0.000 2.175 59 M HA 0.029 4.510 4.480 0.001 0.000 0.264 59 M C 2.232 178.389 176.300 -0.238 0.000 1.063 59 M CA 1.449 56.627 55.300 -0.203 0.000 1.119 59 M CB -0.536 32.051 32.600 -0.021 0.000 1.377 59 M HN 0.220 nan 8.290 nan 0.000 0.415 60 I N -0.129 120.279 120.570 -0.271 0.000 2.226 60 I HA -0.299 3.872 4.170 0.001 0.000 0.245 60 I C 2.596 178.458 176.117 -0.426 0.000 1.100 60 I CA 1.219 62.243 61.300 -0.461 0.000 1.374 60 I CB -0.436 37.274 38.000 -0.484 0.000 1.057 60 I HN 0.292 nan 8.210 nan 0.000 0.413 61 Q N 0.982 120.614 119.800 -0.280 0.000 2.181 61 Q HA -0.207 4.134 4.340 0.001 0.000 0.205 61 Q C 2.122 177.979 176.000 -0.239 0.000 0.980 61 Q CA 1.889 57.558 55.803 -0.224 0.000 0.862 61 Q CB -0.258 28.385 28.738 -0.158 0.000 0.905 61 Q HN 0.450 nan 8.270 nan 0.000 0.429 62 M N -1.199 118.252 119.600 -0.249 0.000 2.229 62 M HA -0.133 4.347 4.480 0.001 0.000 0.264 62 M C 1.433 177.599 176.300 -0.224 0.000 1.063 62 M CA 0.826 55.999 55.300 -0.212 0.000 1.114 62 M CB -0.105 32.377 32.600 -0.196 0.000 1.387 62 M HN 0.223 nan 8.290 nan 0.000 0.420 63 I N 0.349 120.736 120.570 -0.305 0.000 2.233 63 I HA -0.210 3.961 4.170 0.001 0.000 0.243 63 I C 2.131 178.018 176.117 -0.384 0.000 1.093 63 I CA 1.428 62.519 61.300 -0.348 0.000 1.380 63 I CB -0.423 37.287 38.000 -0.483 0.000 1.067 63 I HN 0.187 nan 8.210 nan 0.000 0.413 64 I N 0.427 120.745 120.570 -0.419 0.000 2.208 64 I HA -0.344 3.827 4.170 0.001 0.000 0.245 64 I C 2.018 177.971 176.117 -0.273 0.000 1.097 64 I CA 1.412 62.511 61.300 -0.334 0.000 1.363 64 I CB -0.522 37.349 38.000 -0.215 0.000 1.051 64 I HN 0.249 nan 8.210 nan 0.000 0.413 65 D N 0.435 120.708 120.400 -0.212 0.000 2.104 65 D HA -0.255 4.385 4.640 0.001 0.000 0.194 65 D C 1.999 178.208 176.300 -0.152 0.000 0.994 65 D CA 1.496 55.403 54.000 -0.155 0.000 0.830 65 D CB -0.294 40.431 40.800 -0.126 0.000 0.959 65 D HN 0.462 nan 8.370 nan 0.000 0.452 66 E N 0.266 120.367 120.200 -0.166 0.000 2.072 66 E HA -0.100 4.251 4.350 0.001 0.000 0.191 66 E C 2.247 178.752 176.600 -0.158 0.000 0.985 66 E CA 0.521 56.841 56.400 -0.133 0.000 0.801 66 E CB -0.092 29.541 29.700 -0.112 0.000 0.750 66 E HN 0.195 nan 8.360 nan 0.000 0.452 67 L N -0.611 120.444 121.223 -0.279 0.000 2.156 67 L HA 0.063 4.404 4.340 0.001 0.000 0.208 67 L C 1.800 178.479 176.870 -0.318 0.000 1.095 67 L CA 0.758 55.357 54.840 -0.402 0.000 0.770 67 L CB -0.243 41.269 42.059 -0.912 0.000 0.914 67 L HN 0.537 nan 8.230 nan 0.000 0.439 68 G N 0.195 108.825 108.800 -0.284 0.000 2.143 68 G HA2 -0.315 3.646 3.960 0.001 0.000 0.249 68 G HA3 -0.315 3.646 3.960 0.001 0.000 0.249 68 G C 0.068 174.906 174.900 -0.103 0.000 0.981 68 G CA 0.401 45.423 45.100 -0.130 0.000 0.665 68 G HN 0.390 nan 8.290 nan 0.000 0.528 69 F N -2.582 117.184 119.950 -0.307 0.000 2.685 69 F HA 0.826 5.354 4.527 0.001 0.000 0.315 69 F C 0.427 176.033 175.800 -0.324 0.000 1.126 69 F CA -0.873 56.856 58.000 -0.452 0.000 0.950 69 F CB 1.184 39.520 39.000 -1.107 0.000 1.360 69 F HN 1.617 nan 8.300 nan 0.000 0.469 70 G N 0.873 109.683 108.800 0.016 0.000 2.619 70 G HA2 0.302 4.262 3.960 0.001 0.000 0.686 70 G HA3 0.302 4.262 3.960 0.001 0.000 0.686 70 G C -2.247 172.706 174.900 0.088 0.000 1.256 70 G CA -0.563 44.611 45.100 0.123 0.000 0.826 70 G HN 1.038 nan 8.290 nan 0.000 0.619 71 D N -0.728 119.750 120.400 0.130 0.000 2.602 71 D HA 0.511 5.151 4.640 0.001 0.000 0.236 71 D C -0.171 176.320 176.300 0.319 0.000 1.209 71 D CA -0.533 53.556 54.000 0.148 0.000 0.831 71 D CB 2.273 43.109 40.800 0.060 0.000 1.478 71 D HN 0.472 nan 8.370 nan 0.000 0.438 72 I N 1.016 121.756 120.570 0.284 0.000 2.365 72 I HA 0.200 4.370 4.170 0.001 0.000 0.291 72 I C 0.365 176.667 176.117 0.308 0.000 1.004 72 I CA -0.560 60.901 61.300 0.269 0.000 1.311 72 I CB 1.414 39.492 38.000 0.129 0.000 1.401 72 I HN 0.188 nan 8.210 nan 0.000 0.491 73 C N 6.402 125.847 119.300 0.243 0.000 2.255 73 C HA 0.305 4.766 4.460 0.001 0.000 0.326 73 C C 1.061 176.096 174.990 0.074 0.000 1.258 73 C CA -0.509 58.558 59.018 0.082 0.000 1.676 73 C CB -0.293 27.361 27.740 -0.145 0.000 2.314 73 C HN 0.755 nan 8.230 nan 0.000 0.509 74 D N 2.792 123.236 120.400 0.073 0.000 2.339 74 D HA -0.005 4.636 4.640 0.001 0.000 0.217 74 D C 1.212 177.541 176.300 0.048 0.000 1.050 74 D CA 0.492 54.530 54.000 0.064 0.000 0.856 74 D CB 0.203 41.037 40.800 0.057 0.000 0.922 74 D HN 0.679 nan 8.370 nan 0.000 0.518 75 D N 1.415 121.844 120.400 0.049 0.000 2.133 75 D HA -0.195 4.445 4.640 0.001 0.000 0.192 75 D C 1.787 178.100 176.300 0.021 0.000 1.001 75 D CA 1.170 55.196 54.000 0.044 0.000 0.844 75 D CB -0.058 40.787 40.800 0.076 0.000 0.944 75 D HN 0.401 nan 8.370 nan 0.000 0.447 76 E N -0.374 119.846 120.200 0.034 0.000 2.152 76 E HA -0.096 4.254 4.350 0.001 0.000 0.192 76 E C 2.093 178.714 176.600 0.034 0.000 0.983 76 E CA 0.205 56.622 56.400 0.029 0.000 0.818 76 E CB 0.121 29.850 29.700 0.048 0.000 0.758 76 E HN 0.216 nan 8.360 nan 0.000 0.467 77 I N 1.687 122.299 120.570 0.069 0.000 2.179 77 I HA -0.250 3.921 4.170 0.001 0.000 0.242 77 I C 2.055 178.129 176.117 -0.071 0.000 1.088 77 I CA 1.509 62.865 61.300 0.094 0.000 1.357 77 I CB -0.886 37.180 38.000 0.110 0.000 1.051 77 I HN 0.034 nan 8.210 nan 0.000 0.409 78 K N 0.139 120.506 120.400 -0.055 0.000 2.057 78 K HA -0.182 4.138 4.320 0.001 0.000 0.207 78 K C 2.288 178.797 176.600 -0.151 0.000 1.049 78 K CA 1.290 57.525 56.287 -0.086 0.000 0.931 78 K CB -0.163 32.314 32.500 -0.038 0.000 0.714 78 K HN 0.168 nan 8.250 nan 0.000 0.440 79 R N 0.407 120.820 120.500 -0.144 0.000 2.090 79 R HA -0.058 4.282 4.340 0.001 0.000 0.228 79 R C 0.705 176.834 176.300 -0.285 0.000 1.110 79 R CA 1.077 57.083 56.100 -0.158 0.000 0.973 79 R CB -0.155 30.091 30.300 -0.091 0.000 0.869 79 R HN 0.319 nan 8.270 nan 0.000 0.440 80 G N -0.935 107.575 108.800 -0.483 0.000 2.752 80 G HA2 0.003 3.963 3.960 0.001 0.000 0.234 80 G HA3 0.003 3.963 3.960 0.001 0.000 0.234 80 G C 0.342 175.009 174.900 -0.388 0.000 1.367 80 G CA -0.376 44.189 45.100 -0.892 0.000 0.879 80 G HN 0.928 nan 8.290 nan 0.000 0.563 81 G N -1.882 106.767 108.800 -0.251 0.000 2.645 81 G HA2 0.147 4.108 3.960 0.001 0.000 0.246 81 G HA3 0.147 4.108 3.960 0.001 0.000 0.246 81 G C 0.071 174.935 174.900 -0.059 0.000 1.322 81 G CA 0.667 45.720 45.100 -0.080 0.000 0.898 81 G HN 1.555 nan 8.290 nan 0.000 0.573 82 Q N 0.129 119.810 119.800 -0.197 0.000 2.289 82 Q HA 0.337 4.677 4.340 0.001 0.000 0.273 82 Q C 0.368 176.048 176.000 -0.533 0.000 1.029 82 Q CA 0.505 56.047 55.803 -0.435 0.000 0.896 82 Q CB 0.888 29.216 28.738 -0.683 0.000 1.182 82 Q HN 0.542 nan 8.270 nan 0.000 0.385 83 S N 3.940 119.383 115.700 -0.428 0.000 3.729 83 S HA 0.181 4.652 4.470 0.001 0.000 0.235 83 S C -0.500 173.913 174.600 -0.312 0.000 1.367 83 S CA -0.429 57.609 58.200 -0.270 0.000 0.907 83 S CB -0.431 62.698 63.200 -0.117 0.000 1.471 83 S HN 0.285 nan 8.310 nan 0.000 0.476 84 Y N 1.356 121.607 120.300 -0.083 0.000 2.442 84 Y HA 0.076 4.627 4.550 0.001 0.000 0.330 84 Y C 2.052 177.971 175.900 0.032 0.000 1.129 84 Y CA -0.439 57.635 58.100 -0.043 0.000 1.365 84 Y CB -0.008 38.434 38.460 -0.031 0.000 1.233 84 Y HN 0.351 nan 8.280 nan 0.000 0.529 85 T N 2.228 116.872 114.554 0.150 0.000 2.821 85 T HA -0.245 4.105 4.350 0.001 0.000 0.267 85 T C 1.648 176.439 174.700 0.152 0.000 1.046 85 T CA 1.444 63.581 62.100 0.061 0.000 1.139 85 T CB -0.499 68.317 68.868 -0.087 0.000 0.871 85 T HN 0.779 nan 8.240 nan 0.000 0.454 86 Y N 2.662 123.084 120.300 0.204 0.000 2.114 86 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 86 Y C 1.979 177.968 175.900 0.147 0.000 1.165 86 Y CA 1.708 59.911 58.100 0.172 0.000 1.148 86 Y CB -0.428 38.142 38.460 0.182 0.000 0.972 86 Y HN 0.140 nan 8.280 nan 0.000 0.504 87 D N -0.735 119.767 120.400 0.171 0.000 2.117 87 D HA -0.147 4.494 4.640 0.001 0.000 0.198 87 D C 2.146 178.427 176.300 -0.031 0.000 0.982 87 D CA 1.994 56.015 54.000 0.034 0.000 0.828 87 D CB -0.585 40.333 40.800 0.197 0.000 0.967 87 D HN 0.400 nan 8.370 nan 0.000 0.464 88 T N 1.694 116.264 114.554 0.028 0.000 2.665 88 T HA -0.129 4.221 4.350 0.001 0.000 0.268 88 T C 1.974 176.693 174.700 0.032 0.000 1.035 88 T CA 0.642 62.762 62.100 0.033 0.000 1.151 88 T CB -0.030 68.865 68.868 0.044 0.000 0.862 88 T HN 0.069 nan 8.240 nan 0.000 0.438 89 I N 1.145 121.700 120.570 -0.025 0.000 2.286 89 I HA -0.044 4.126 4.170 0.001 0.000 0.245 89 I C 2.407 178.510 176.117 -0.023 0.000 1.104 89 I CA 1.185 62.481 61.300 -0.007 0.000 1.397 89 I CB -1.048 36.917 38.000 -0.057 0.000 1.072 89 I HN 0.265 nan 8.210 nan 0.000 0.417 90 K N 1.173 121.456 120.400 -0.195 0.000 2.020 90 K HA -0.214 4.106 4.320 0.001 0.000 0.212 90 K C 2.145 178.703 176.600 -0.070 0.000 1.050 90 K CA 1.992 58.152 56.287 -0.211 0.000 0.929 90 K CB 0.001 32.235 32.500 -0.443 0.000 0.714 90 K HN 0.255 nan 8.250 nan 0.000 0.443 91 A N 0.383 123.182 122.820 -0.035 0.000 1.930 91 A HA -0.136 4.185 4.320 0.001 0.000 0.217 91 A C 1.991 179.616 177.584 0.068 0.000 1.175 91 A CA 1.145 53.190 52.037 0.013 0.000 0.627 91 A CB -0.715 18.297 19.000 0.020 0.000 0.815 91 A HN 0.487 nan 8.150 nan 0.000 0.443 92 F N 1.582 121.519 119.950 -0.021 0.000 2.102 92 F HA -0.214 4.314 4.527 0.001 0.000 0.298 92 F C 2.378 178.232 175.800 0.090 0.000 1.105 92 F CA 2.264 60.277 58.000 0.021 0.000 1.239 92 F CB -0.112 38.853 39.000 -0.058 0.000 0.991 92 F HN 0.332 nan 8.300 nan 0.000 0.474 93 K N 0.638 121.147 120.400 0.182 0.000 2.097 93 K HA -0.214 4.106 4.320 0.001 0.000 0.206 93 K C 1.676 178.285 176.600 0.015 0.000 1.049 93 K CA 1.775 58.127 56.287 0.108 0.000 0.933 93 K CB -1.033 31.522 32.500 0.093 0.000 0.717 93 K HN 0.545 nan 8.250 nan 0.000 0.442 94 E N 0.646 120.838 120.200 -0.013 0.000 2.338 94 E HA -0.181 4.170 4.350 0.001 0.000 0.197 94 E C 1.510 178.053 176.600 -0.095 0.000 1.007 94 E CA 0.651 57.025 56.400 -0.043 0.000 0.849 94 E CB -0.108 29.570 29.700 -0.036 0.000 0.774 94 E HN 0.318 nan 8.360 nan 0.000 0.506 95 Q N 0.169 119.883 119.800 -0.144 0.000 2.392 95 Q HA 0.060 4.400 4.340 0.001 0.000 0.203 95 Q C -0.002 175.658 176.000 -0.568 0.000 0.917 95 Q CA 0.661 56.282 55.803 -0.304 0.000 0.939 95 Q CB 0.468 29.017 28.738 -0.316 0.000 1.063 95 Q HN 0.533 nan 8.270 nan 0.000 0.516 96 H N -0.611 118.288 119.070 -0.284 0.000 2.825 96 H HA 0.217 4.774 4.556 0.001 0.000 0.226 96 H C -0.488 174.791 175.328 -0.082 0.000 1.414 96 H CA -0.403 55.519 56.048 -0.211 0.000 1.198 96 H CB 0.437 30.003 29.762 -0.326 0.000 2.013 96 H HN -0.186 nan 8.280 nan 0.000 0.530 97 K N 1.183 121.579 120.400 -0.007 0.000 2.380 97 K HA -0.003 4.318 4.320 0.001 0.000 0.267 97 K C 0.139 176.756 176.600 0.029 0.000 0.990 97 K CA 0.487 56.781 56.287 0.011 0.000 0.946 97 K CB 0.487 32.979 32.500 -0.014 0.000 0.937 97 K HN 0.536 nan 8.250 nan 0.000 0.491 98 D N -0.637 119.785 120.400 0.036 0.000 2.911 98 D HA -0.132 4.509 4.640 0.001 0.000 0.199 98 D C -0.684 175.656 176.300 0.067 0.000 1.041 98 D CA 1.056 55.080 54.000 0.041 0.000 1.013 98 D CB -1.026 39.791 40.800 0.028 0.000 1.093 98 D HN 0.358 nan 8.370 nan 0.000 0.431 99 S N 0.444 116.201 115.700 0.094 0.000 2.475 99 S HA 0.318 4.789 4.470 0.001 0.000 0.298 99 S C 0.048 174.713 174.600 0.109 0.000 1.119 99 S CA -0.719 57.559 58.200 0.129 0.000 1.085 99 S CB 2.417 65.734 63.200 0.195 0.000 1.028 99 S HN -0.003 nan 8.310 nan 0.000 0.489 100 E N 2.507 122.775 120.200 0.112 0.000 2.259 100 E HA 0.238 4.588 4.350 0.001 0.000 0.281 100 E C -0.708 175.925 176.600 0.055 0.000 1.037 100 E CA -0.103 56.324 56.400 0.046 0.000 0.854 100 E CB 0.840 30.591 29.700 0.085 0.000 1.051 100 E HN 0.471 nan 8.360 nan 0.000 0.409 101 L N 3.965 125.131 121.223 -0.096 0.000 2.295 101 L HA 0.381 4.722 4.340 0.001 0.000 0.285 101 L C -0.639 176.070 176.870 -0.267 0.000 1.035 101 L CA -0.721 54.092 54.840 -0.045 0.000 0.806 101 L CB 0.489 42.550 42.059 0.004 0.000 1.214 101 L HN 0.454 nan 8.230 nan 0.000 0.426 102 Y N 2.433 122.721 120.300 -0.020 0.000 2.376 102 Y HA 0.427 4.978 4.550 0.001 0.000 0.340 102 Y C -0.613 175.276 175.900 -0.017 0.000 0.965 102 Y CA -0.475 57.607 58.100 -0.030 0.000 1.078 102 Y CB 2.277 40.715 38.460 -0.038 0.000 1.193 102 Y HN 0.333 nan 8.280 nan 0.000 0.452 103 F N 3.344 123.267 119.950 -0.044 0.000 2.460 103 F HA 0.629 5.157 4.527 0.001 0.000 0.341 103 F C -1.062 174.836 175.800 0.165 0.000 1.130 103 F CA -1.023 56.970 58.000 -0.013 0.000 0.962 103 F CB 0.883 39.783 39.000 -0.166 0.000 1.171 103 F HN 0.181 nan 8.300 nan 0.000 0.436 104 V N 7.568 127.446 119.914 -0.060 0.000 2.461 104 V HA 0.412 4.532 4.120 0.001 0.000 0.275 104 V C 0.196 176.494 176.094 0.340 0.000 1.047 104 V CA -0.332 62.038 62.300 0.117 0.000 0.955 104 V CB 0.832 32.599 31.823 -0.093 0.000 0.988 104 V HN 0.627 nan 8.190 nan 0.000 0.471 105 I N 1.843 122.662 120.570 0.414 0.000 2.934 105 I HA 0.979 5.150 4.170 0.001 0.000 0.306 105 I C 0.319 176.623 176.117 0.313 0.000 1.110 105 I CA -0.823 60.752 61.300 0.459 0.000 1.019 105 I CB 2.295 40.603 38.000 0.513 0.000 1.227 105 I HN 0.580 nan 8.210 nan 0.000 0.434 106 G N 1.268 110.256 108.800 0.314 0.000 2.502 106 G HA2 0.400 4.361 3.960 0.001 0.000 0.305 106 G HA3 0.400 4.361 3.960 0.001 0.000 0.305 106 G C 0.469 175.492 174.900 0.205 0.000 1.190 106 G CA -0.142 45.096 45.100 0.230 0.000 0.933 106 G HN 0.776 nan 8.290 nan 0.000 0.503 107 T N 0.819 115.466 114.554 0.155 0.000 2.624 107 T HA -0.254 4.097 4.350 0.001 0.000 0.266 107 T C 2.162 176.975 174.700 0.190 0.000 1.050 107 T CA 2.292 64.489 62.100 0.162 0.000 1.163 107 T CB -0.334 68.601 68.868 0.113 0.000 0.861 107 T HN 0.798 nan 8.240 nan 0.000 0.443 108 D N 0.832 121.330 120.400 0.163 0.000 2.182 108 D HA -0.172 4.469 4.640 0.001 0.000 0.201 108 D C 1.991 178.394 176.300 0.171 0.000 0.986 108 D CA 1.081 55.169 54.000 0.147 0.000 0.847 108 D CB -0.352 40.527 40.800 0.133 0.000 0.942 108 D HN 0.329 nan 8.370 nan 0.000 0.467 109 Q N -0.443 119.493 119.800 0.227 0.000 2.096 109 Q HA -0.111 4.230 4.340 0.001 0.000 0.197 109 Q C 2.156 178.208 176.000 0.087 0.000 0.964 109 Q CA 0.624 56.597 55.803 0.284 0.000 0.838 109 Q CB -0.777 28.238 28.738 0.462 0.000 0.906 109 Q HN 0.473 nan 8.270 nan 0.000 0.444 110 Y N 2.661 122.929 120.300 -0.053 0.000 2.151 110 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 110 Y C 1.568 177.380 175.900 -0.145 0.000 1.166 110 Y CA 1.641 59.635 58.100 -0.177 0.000 1.163 110 Y CB -0.213 38.187 38.460 -0.100 0.000 0.974 110 Y HN 0.143 nan 8.280 nan 0.000 0.511 111 N N 0.390 119.042 118.700 -0.081 0.000 2.550 111 N HA -0.116 4.624 4.740 0.001 0.000 0.186 111 N C 0.650 176.079 175.510 -0.135 0.000 1.110 111 N CA 1.413 54.384 53.050 -0.131 0.000 0.912 111 N CB -0.212 38.284 38.487 0.015 0.000 0.968 111 N HN 0.799 nan 8.380 nan 0.000 0.448 112 Q N -1.220 118.519 119.800 -0.102 0.000 2.084 112 Q HA 0.213 4.554 4.340 0.001 0.000 0.230 112 Q C 0.703 176.673 176.000 -0.050 0.000 0.806 112 Q CA -0.257 55.532 55.803 -0.023 0.000 1.083 112 Q CB -0.066 28.732 28.738 0.100 0.000 1.208 112 Q HN -0.116 nan 8.270 nan 0.000 0.462 113 L N 2.472 123.491 121.223 -0.341 0.000 2.127 113 L HA -0.213 4.127 4.340 0.001 0.000 0.211 113 L C 2.598 179.291 176.870 -0.295 0.000 1.089 113 L CA 2.277 56.727 54.840 -0.650 0.000 0.757 113 L CB -0.454 41.096 42.059 -0.849 0.000 0.899 113 L HN 0.566 nan 8.230 nan 0.000 0.434 114 E N -0.033 120.058 120.200 -0.180 0.000 2.267 114 E HA -0.259 4.092 4.350 0.001 0.000 0.197 114 E C 1.444 178.069 176.600 0.042 0.000 0.998 114 E CA 1.297 57.653 56.400 -0.073 0.000 0.830 114 E CB -0.428 29.223 29.700 -0.083 0.000 0.751 114 E HN 0.509 nan 8.360 nan 0.000 0.491 115 K N -0.197 120.279 120.400 0.125 0.000 2.444 115 K HA 0.050 4.370 4.320 0.001 0.000 0.193 115 K C -0.233 176.562 176.600 0.325 0.000 1.024 115 K CA -0.177 56.225 56.287 0.192 0.000 1.077 115 K CB 0.018 32.624 32.500 0.176 0.000 0.833 115 K HN 0.038 nan 8.250 nan 0.000 0.517 116 W N 1.033 122.356 121.300 0.039 0.000 2.261 116 W HA 0.104 4.764 4.660 0.001 0.000 0.323 116 W C 0.444 177.028 176.519 0.109 0.000 1.243 116 W CA -1.331 56.077 57.345 0.104 0.000 1.210 116 W CB -0.104 29.409 29.460 0.089 0.000 1.149 116 W HN -0.001 nan 8.180 nan 0.000 0.562 117 Y N 4.338 124.746 120.300 0.179 0.000 2.632 117 Y HA -0.074 4.476 4.550 0.001 0.000 0.329 117 Y C 0.950 176.857 175.900 0.012 0.000 1.174 117 Y CA 0.525 58.598 58.100 -0.045 0.000 1.469 117 Y CB 0.489 38.714 38.460 -0.391 0.000 1.242 117 Y HN 0.539 nan 8.280 nan 0.000 0.540 118 Q N 4.257 123.722 119.800 -0.558 0.000 2.457 118 Q HA -0.299 4.042 4.340 0.001 0.000 0.283 118 Q C 1.198 177.168 176.000 -0.050 0.000 1.234 118 Q CA 1.068 56.574 55.803 -0.495 0.000 0.877 118 Q CB -2.083 25.922 28.738 -1.221 0.000 1.250 118 Q HN 0.929 nan 8.270 nan 0.000 0.481 119 I N 0.721 121.323 120.570 0.054 0.000 2.335 119 I HA -0.231 3.939 4.170 0.001 0.000 0.251 119 I C 1.989 178.149 176.117 0.071 0.000 1.129 119 I CA 1.817 63.190 61.300 0.121 0.000 1.402 119 I CB 0.143 38.180 38.000 0.063 0.000 1.069 119 I HN 0.158 nan 8.210 nan 0.000 0.424 120 E N -0.296 119.899 120.200 -0.009 0.000 2.110 120 E HA -0.227 4.124 4.350 0.001 0.000 0.193 120 E C 2.265 178.789 176.600 -0.126 0.000 0.988 120 E CA 1.568 57.902 56.400 -0.110 0.000 0.804 120 E CB -0.532 29.032 29.700 -0.226 0.000 0.745 120 E HN 0.612 nan 8.360 nan 0.000 0.458 121 Y N 0.437 120.723 120.300 -0.024 0.000 2.184 121 Y HA -0.149 4.402 4.550 0.001 0.000 0.290 121 Y C 2.350 178.338 175.900 0.146 0.000 1.129 121 Y CA 0.672 58.804 58.100 0.054 0.000 1.144 121 Y CB -0.466 38.014 38.460 0.034 0.000 0.995 121 Y HN 0.026 nan 8.280 nan 0.000 0.513 122 L N 0.980 122.420 121.223 0.362 0.000 2.012 122 L HA -0.223 4.117 4.340 0.001 0.000 0.210 122 L C 1.923 178.905 176.870 0.186 0.000 1.073 122 L CA 1.864 56.883 54.840 0.298 0.000 0.748 122 L CB -0.696 41.585 42.059 0.370 0.000 0.891 122 L HN 0.058 nan 8.230 nan 0.000 0.431 123 K N -0.446 120.087 120.400 0.222 0.000 2.286 123 K HA -0.205 4.116 4.320 0.001 0.000 0.203 123 K C 1.804 178.453 176.600 0.082 0.000 1.045 123 K CA 1.802 58.210 56.287 0.201 0.000 0.935 123 K CB -0.122 32.462 32.500 0.139 0.000 0.737 123 K HN 0.535 nan 8.250 nan 0.000 0.460 124 E N -0.502 119.737 120.200 0.065 0.000 2.385 124 E HA 0.027 4.378 4.350 0.001 0.000 0.194 124 E C 1.583 178.197 176.600 0.022 0.000 1.013 124 E CA 0.409 56.830 56.400 0.034 0.000 0.866 124 E CB 0.240 29.961 29.700 0.035 0.000 0.832 124 E HN 0.256 nan 8.360 nan 0.000 0.500 125 M N 0.254 119.868 119.600 0.023 0.000 2.534 125 M HA 0.061 4.541 4.480 0.001 0.000 0.263 125 M C 0.377 176.625 176.300 -0.086 0.000 1.152 125 M CA 0.278 55.573 55.300 -0.007 0.000 1.145 125 M CB 1.089 33.701 32.600 0.019 0.000 1.333 125 M HN -0.058 nan 8.290 nan 0.000 0.477 126 V N -3.643 116.172 119.914 -0.165 0.000 3.102 126 V HA 0.570 4.690 4.120 0.001 0.000 0.312 126 V C -0.505 175.404 176.094 -0.308 0.000 1.135 126 V CA -0.779 61.354 62.300 -0.280 0.000 1.022 126 V CB 1.637 33.227 31.823 -0.389 0.000 1.056 126 V HN -0.104 nan 8.190 nan 0.000 0.436 127 T N 3.261 117.603 114.554 -0.353 0.000 2.733 127 T HA 0.570 4.921 4.350 0.001 0.000 0.294 127 T C -0.485 174.158 174.700 -0.096 0.000 0.956 127 T CA 0.244 62.218 62.100 -0.210 0.000 0.987 127 T CB 0.000 68.689 68.868 -0.297 0.000 0.920 127 T HN 0.456 nan 8.240 nan 0.000 0.470 128 F N 2.526 122.524 119.950 0.080 0.000 2.484 128 F HA 0.292 4.820 4.527 0.001 0.000 0.360 128 F C 0.550 176.433 175.800 0.139 0.000 1.101 128 F CA -0.361 57.723 58.000 0.139 0.000 1.251 128 F CB 0.583 39.642 39.000 0.098 0.000 1.132 128 F HN 0.177 nan 8.300 nan 0.000 0.570 129 V N 5.029 125.150 119.914 0.346 0.000 2.350 129 V HA 0.365 4.485 4.120 0.001 0.000 0.285 129 V C -0.531 175.668 176.094 0.176 0.000 1.014 129 V CA -0.759 61.668 62.300 0.211 0.000 0.831 129 V CB 1.378 33.298 31.823 0.162 0.000 1.000 129 V HN 0.455 nan 8.190 nan 0.000 0.433 130 V N 6.046 126.012 119.914 0.086 0.000 2.384 130 V HA 0.524 4.645 4.120 0.001 0.000 0.287 130 V C 0.034 176.130 176.094 0.003 0.000 1.020 130 V CA -0.665 61.653 62.300 0.030 0.000 0.850 130 V CB 1.826 33.552 31.823 -0.162 0.000 0.987 130 V HN 0.713 nan 8.190 nan 0.000 0.436 131 V N 2.637 122.579 119.914 0.046 0.000 2.612 131 V HA 0.604 4.725 4.120 0.001 0.000 0.301 131 V C 0.194 176.315 176.094 0.044 0.000 1.046 131 V CA -1.031 61.293 62.300 0.039 0.000 0.946 131 V CB 1.787 33.644 31.823 0.057 0.000 1.003 131 V HN 0.914 nan 8.190 nan 0.000 0.459 132 N N 3.495 122.213 118.700 0.029 0.000 2.468 132 N HA 0.134 4.874 4.740 0.001 0.000 0.265 132 N C -0.431 175.117 175.510 0.062 0.000 1.199 132 N CA -0.188 52.883 53.050 0.035 0.000 0.928 132 N CB 1.107 39.607 38.487 0.022 0.000 1.059 132 N HN 0.909 nan 8.380 nan 0.000 0.467 133 R N 1.518 122.061 120.500 0.072 0.000 2.561 133 R HA 0.119 4.459 4.340 0.001 0.000 0.297 133 R C -0.916 175.421 176.300 0.062 0.000 0.969 133 R CA -0.344 55.803 56.100 0.078 0.000 0.879 133 R CB 0.756 31.121 30.300 0.108 0.000 1.178 133 R HN 0.573 nan 8.270 nan 0.000 0.445 134 D N 2.180 122.609 120.400 0.048 0.000 2.945 134 D HA -0.193 4.448 4.640 0.001 0.000 0.225 134 D C -0.829 175.491 176.300 0.033 0.000 1.158 134 D CA 1.783 55.805 54.000 0.037 0.000 0.805 134 D CB -0.524 40.301 40.800 0.041 0.000 1.098 134 D HN 0.766 nan 8.370 nan 0.000 0.426 135 K N -2.114 118.305 120.400 0.032 0.000 2.658 135 K HA 0.362 4.683 4.320 0.001 0.000 0.293 135 K C -0.124 176.489 176.600 0.022 0.000 1.026 135 K CA -0.784 55.519 56.287 0.025 0.000 0.871 135 K CB 0.344 32.860 32.500 0.027 0.000 1.524 135 K HN -0.198 nan 8.250 nan 0.000 0.400 136 N N -0.278 118.432 118.700 0.016 0.000 2.395 136 N HA -0.016 4.725 4.740 0.001 0.000 0.175 136 N C -0.401 175.115 175.510 0.010 0.000 1.029 136 N CA 0.750 53.808 53.050 0.013 0.000 0.897 136 N CB 0.426 38.919 38.487 0.010 0.000 0.991 136 N HN 0.638 nan 8.380 nan 0.000 0.441 137 S N -0.748 114.956 115.700 0.006 0.000 2.579 137 S HA 0.456 4.927 4.470 0.001 0.000 0.272 137 S C -1.426 173.168 174.600 -0.010 0.000 1.141 137 S CA -1.001 57.197 58.200 -0.003 0.000 0.843 137 S CB 2.576 65.773 63.200 -0.005 0.000 1.122 137 S HN -0.062 nan 8.310 nan 0.000 0.468 138 Q N 1.324 121.105 119.800 -0.032 0.000 2.330 138 Q HA 0.526 4.866 4.340 0.001 0.000 0.269 138 Q C -1.487 174.457 176.000 -0.093 0.000 1.022 138 Q CA -0.337 55.426 55.803 -0.067 0.000 0.796 138 Q CB 1.291 29.965 28.738 -0.106 0.000 1.271 138 Q HN 0.735 nan 8.270 nan 0.000 0.450 139 N N 2.236 120.888 118.700 -0.081 0.000 2.479 139 N HA 0.488 5.228 4.740 0.001 0.000 0.285 139 N C -0.755 174.665 175.510 -0.150 0.000 1.075 139 N CA -0.120 52.885 53.050 -0.074 0.000 0.967 139 N CB 1.587 40.065 38.487 -0.016 0.000 1.137 139 N HN 0.513 nan 8.380 nan 0.000 0.472 140 V N -1.607 118.230 119.914 -0.129 0.000 3.102 140 V HA 0.523 4.643 4.120 0.001 0.000 0.312 140 V C 0.186 176.280 176.094 0.001 0.000 1.135 140 V CA -1.049 61.171 62.300 -0.135 0.000 1.022 140 V CB 2.066 33.744 31.823 -0.240 0.000 1.056 140 V HN 0.469 nan 8.190 nan 0.000 0.436 141 E N 2.214 122.455 120.200 0.068 0.000 2.409 141 E HA 0.043 4.393 4.350 0.001 0.000 0.257 141 E C 1.132 177.759 176.600 0.045 0.000 1.150 141 E CA 0.453 56.888 56.400 0.059 0.000 0.942 141 E CB 0.579 30.323 29.700 0.074 0.000 0.979 141 E HN 0.912 nan 8.360 nan 0.000 0.447 142 N N 1.453 120.174 118.700 0.035 0.000 2.258 142 N HA -0.231 4.510 4.740 0.001 0.000 0.187 142 N C 1.384 176.918 175.510 0.041 0.000 1.012 142 N CA 1.575 54.644 53.050 0.031 0.000 0.870 142 N CB -0.162 38.339 38.487 0.024 0.000 0.977 142 N HN 0.387 nan 8.380 nan 0.000 0.434 143 A N 0.500 123.350 122.820 0.050 0.000 2.119 143 A HA 0.124 4.445 4.320 0.001 0.000 0.217 143 A C 1.423 179.057 177.584 0.083 0.000 1.153 143 A CA 0.404 52.476 52.037 0.058 0.000 0.692 143 A CB -0.124 18.912 19.000 0.059 0.000 0.799 143 A HN 0.366 nan 8.150 nan 0.000 0.458 144 M N -1.193 118.464 119.600 0.096 0.000 2.811 144 M HA 0.555 5.035 4.480 0.001 0.000 0.303 144 M C -1.020 175.332 176.300 0.087 0.000 1.227 144 M CA -0.462 54.912 55.300 0.125 0.000 0.874 144 M CB 1.636 34.327 32.600 0.151 0.000 1.681 144 M HN -0.025 nan 8.290 nan 0.000 0.500 145 I N 1.094 121.724 120.570 0.101 0.000 2.389 145 I HA 0.484 4.654 4.170 0.001 0.000 0.288 145 I C -0.372 175.761 176.117 0.026 0.000 0.999 145 I CA -0.714 60.628 61.300 0.070 0.000 1.129 145 I CB 1.792 39.857 38.000 0.109 0.000 1.288 145 I HN 0.715 nan 8.210 nan 0.000 0.444 146 A N 7.972 130.785 122.820 -0.013 0.000 2.301 146 A HA 0.738 5.059 4.320 0.001 0.000 0.298 146 A C -0.485 177.088 177.584 -0.019 0.000 1.185 146 A CA -0.359 51.652 52.037 -0.042 0.000 0.830 146 A CB 0.450 19.408 19.000 -0.070 0.000 1.112 146 A HN 0.557 nan 8.150 nan 0.000 0.508 147 I N 2.380 122.942 120.570 -0.013 0.000 2.389 147 I HA 0.254 4.425 4.170 0.001 0.000 0.288 147 I C 0.150 176.266 176.117 -0.002 0.000 0.999 147 I CA -0.132 61.165 61.300 -0.006 0.000 1.129 147 I CB 1.436 39.436 38.000 -0.000 0.000 1.288 147 I HN 0.805 nan 8.210 nan 0.000 0.444 148 Q N 6.885 126.684 119.800 -0.002 0.000 2.295 148 Q HA 0.509 4.849 4.340 0.001 0.000 0.259 148 Q C -0.763 175.245 176.000 0.013 0.000 0.976 148 Q CA -0.309 55.496 55.803 0.003 0.000 0.923 148 Q CB 1.217 29.955 28.738 -0.001 0.000 1.185 148 Q HN 0.694 nan 8.270 nan 0.000 0.410 149 I N 1.028 121.611 120.570 0.022 0.000 2.846 149 I HA 0.671 4.841 4.170 0.001 0.000 0.307 149 I C -2.528 173.607 176.117 0.030 0.000 1.053 149 I CA -3.264 58.055 61.300 0.032 0.000 1.050 149 I CB 1.785 39.815 38.000 0.049 0.000 1.239 149 I HN 0.409 nan 8.210 nan 0.000 0.439 150 P HA 0.072 nan 4.420 nan 0.000 0.263 150 P C -0.828 176.490 177.300 0.031 0.000 1.195 150 P CA -0.135 62.981 63.100 0.025 0.000 0.762 150 P CB 0.400 32.114 31.700 0.024 0.000 0.799 151 R N 3.105 123.620 120.500 0.026 0.000 2.480 151 R HA 0.180 4.520 4.340 0.001 0.000 0.303 151 R C -1.099 175.216 176.300 0.024 0.000 0.985 151 R CA 0.262 56.379 56.100 0.027 0.000 1.051 151 R CB -0.099 30.214 30.300 0.022 0.000 0.935 151 R HN 0.250 nan 8.270 nan 0.000 0.410 152 V N 5.243 125.174 119.914 0.028 0.000 2.419 152 V HA 0.105 4.226 4.120 0.001 0.000 0.287 152 V C -0.981 175.111 176.094 -0.003 0.000 1.017 152 V CA -0.792 61.517 62.300 0.015 0.000 0.844 152 V CB 1.679 33.518 31.823 0.026 0.000 1.011 152 V HN 0.761 nan 8.190 nan 0.000 0.429 153 D N 5.266 125.655 120.400 -0.018 0.000 2.845 153 D HA 0.367 5.007 4.640 0.001 0.000 0.235 153 D C -0.065 176.187 176.300 -0.079 0.000 1.158 153 D CA 0.421 54.403 54.000 -0.031 0.000 0.990 153 D CB 0.194 40.984 40.800 -0.017 0.000 1.094 153 D HN 0.409 nan 8.370 nan 0.000 0.486 154 I N 0.669 121.156 120.570 -0.140 0.000 2.441 154 I HA 0.273 4.443 4.170 0.001 0.000 0.295 154 I C 0.465 176.331 176.117 -0.418 0.000 0.994 154 I CA -0.653 60.466 61.300 -0.303 0.000 1.144 154 I CB 1.669 39.426 38.000 -0.404 0.000 1.314 154 I HN 0.003 nan 8.210 nan 0.000 0.445 155 S N 2.586 118.067 115.700 -0.366 0.000 2.634 155 S HA 0.401 4.871 4.470 0.001 0.000 0.296 155 S C 0.438 174.982 174.600 -0.093 0.000 1.104 155 S CA -0.653 57.447 58.200 -0.168 0.000 0.920 155 S CB 1.865 65.046 63.200 -0.030 0.000 1.111 155 S HN 0.497 nan 8.310 nan 0.000 0.493 156 S N 1.081 116.917 115.700 0.225 0.000 2.382 156 S HA -0.083 4.388 4.470 0.001 0.000 0.228 156 S C 1.803 176.403 174.600 -0.001 0.000 1.027 156 S CA 1.938 60.261 58.200 0.205 0.000 0.991 156 S CB -0.820 62.504 63.200 0.206 0.000 0.823 156 S HN 0.863 nan 8.310 nan 0.000 0.469 157 T N 2.548 117.097 114.554 -0.009 0.000 2.684 157 T HA -0.142 4.208 4.350 0.001 0.000 0.267 157 T C 1.772 176.436 174.700 -0.060 0.000 1.036 157 T CA 1.542 63.615 62.100 -0.044 0.000 1.148 157 T CB -0.372 68.483 68.868 -0.022 0.000 0.863 157 T HN 0.387 nan 8.240 nan 0.000 0.436 158 M N 0.760 120.325 119.600 -0.058 0.000 2.082 158 M HA -0.133 4.347 4.480 0.001 0.000 0.258 158 M C 1.818 178.079 176.300 -0.066 0.000 1.069 158 M CA 1.791 57.052 55.300 -0.064 0.000 1.102 158 M CB -0.283 32.265 32.600 -0.087 0.000 1.336 158 M HN 0.117 nan 8.290 nan 0.000 0.404 159 I N 0.466 120.991 120.570 -0.075 0.000 2.179 159 I HA -0.276 3.895 4.170 0.001 0.000 0.242 159 I C 2.431 178.486 176.117 -0.104 0.000 1.088 159 I CA 1.657 62.921 61.300 -0.059 0.000 1.357 159 I CB -1.615 36.377 38.000 -0.013 0.000 1.051 159 I HN 0.419 nan 8.210 nan 0.000 0.409 160 R N 0.275 120.638 120.500 -0.227 0.000 2.096 160 R HA -0.219 4.122 4.340 0.001 0.000 0.235 160 R C 2.261 178.522 176.300 -0.066 0.000 1.127 160 R CA 1.265 57.205 56.100 -0.267 0.000 0.968 160 R CB -0.368 29.710 30.300 -0.370 0.000 0.861 160 R HN 0.330 nan 8.270 nan 0.000 0.440 161 Q N 1.291 121.061 119.800 -0.052 0.000 2.020 161 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 161 Q C 1.947 177.946 176.000 -0.001 0.000 0.982 161 Q CA 1.752 57.545 55.803 -0.017 0.000 0.838 161 Q CB -0.081 28.645 28.738 -0.021 0.000 0.899 161 Q HN 0.174 nan 8.270 nan 0.000 0.423 162 R N -0.874 119.622 120.500 -0.007 0.000 2.096 162 R HA -0.132 4.208 4.340 0.001 0.000 0.240 162 R C 2.325 178.639 176.300 0.023 0.000 1.139 162 R CA 1.613 57.716 56.100 0.005 0.000 0.952 162 R CB -0.625 29.675 30.300 0.001 0.000 0.854 162 R HN 0.171 nan 8.270 nan 0.000 0.436 163 V N 0.935 120.873 119.914 0.041 0.000 2.295 163 V HA -0.277 3.843 4.120 0.001 0.000 0.246 163 V C 2.520 178.653 176.094 0.064 0.000 1.049 163 V CA 2.170 64.514 62.300 0.074 0.000 1.024 163 V CB -0.562 31.355 31.823 0.157 0.000 0.648 163 V HN 0.520 nan 8.190 nan 0.000 0.447 164 S N 1.510 117.249 115.700 0.065 0.000 2.383 164 S HA -0.267 4.204 4.470 0.001 0.000 0.229 164 S C 1.755 176.374 174.600 0.031 0.000 1.030 164 S CA 1.733 59.965 58.200 0.053 0.000 1.002 164 S CB -0.562 62.670 63.200 0.053 0.000 0.829 164 S HN 0.886 nan 8.310 nan 0.000 0.467 165 E N 0.872 121.087 120.200 0.024 0.000 2.489 165 E HA 0.299 4.649 4.350 0.001 0.000 0.193 165 E C 1.207 177.815 176.600 0.013 0.000 1.057 165 E CA 0.327 56.737 56.400 0.015 0.000 0.866 165 E CB -0.587 29.119 29.700 0.011 0.000 0.916 165 E HN 0.707 nan 8.360 nan 0.000 0.500 166 G N 1.838 110.648 108.800 0.017 0.000 2.147 166 G HA2 -0.329 3.632 3.960 0.001 0.000 0.244 166 G HA3 -0.329 3.632 3.960 0.001 0.000 0.244 166 G C -0.070 174.837 174.900 0.012 0.000 1.005 166 G CA 0.490 45.598 45.100 0.013 0.000 0.713 166 G HN 0.338 nan 8.290 nan 0.000 0.515 167 K N 0.721 121.129 120.400 0.014 0.000 2.130 167 K HA 0.570 4.891 4.320 0.001 0.000 0.268 167 K C 0.996 177.604 176.600 0.014 0.000 0.983 167 K CA 0.009 56.303 56.287 0.011 0.000 0.893 167 K CB 0.900 33.404 32.500 0.007 0.000 1.066 167 K HN 0.202 nan 8.250 nan 0.000 0.450 168 S N 3.007 118.714 115.700 0.012 0.000 2.558 168 S HA -0.005 4.465 4.470 0.001 0.000 0.287 168 S C 0.892 175.502 174.600 0.017 0.000 1.321 168 S CA -0.205 58.004 58.200 0.015 0.000 1.048 168 S CB 0.039 63.245 63.200 0.011 0.000 0.844 168 S HN 0.587 nan 8.310 nan 0.000 0.512 169 I N 1.474 122.060 120.570 0.026 0.000 3.947 169 I HA 0.355 4.526 4.170 0.001 0.000 0.327 169 I C 0.503 176.638 176.117 0.030 0.000 1.519 169 I CA -0.657 60.660 61.300 0.029 0.000 1.122 169 I CB -0.127 37.901 38.000 0.047 0.000 1.146 169 I HN 0.566 nan 8.210 nan 0.000 0.442 170 Q N 1.956 121.770 119.800 0.024 0.000 2.349 170 Q HA 0.093 4.433 4.340 0.001 0.000 0.287 170 Q C 1.187 177.199 176.000 0.020 0.000 1.044 170 Q CA 1.514 57.331 55.803 0.023 0.000 0.918 170 Q CB 0.915 29.663 28.738 0.017 0.000 1.242 170 Q HN 0.408 nan 8.270 nan 0.000 0.405 171 V N 1.749 121.677 119.914 0.024 0.000 0.404 171 V HA -0.464 3.657 4.120 0.001 0.000 0.091 171 V C 1.464 177.574 176.094 0.027 0.000 2.708 171 V CA 2.134 64.447 62.300 0.022 0.000 3.794 171 V CB -1.768 30.064 31.823 0.015 0.000 1.058 171 V HN 0.876 nan 8.190 nan 0.000 1.110 172 L N 0.372 121.608 121.223 0.022 0.000 2.141 172 L HA 0.064 4.404 4.340 0.001 0.000 0.209 172 L C 1.061 177.966 176.870 0.058 0.000 1.094 172 L CA 1.768 56.615 54.840 0.013 0.000 0.763 172 L CB -0.271 41.781 42.059 -0.012 0.000 0.908 172 L HN 0.678 nan 8.230 nan 0.000 0.437 173 V N -4.740 115.219 119.914 0.076 0.000 2.960 173 V HA 0.588 4.708 4.120 0.001 0.000 0.315 173 V C -2.628 173.506 176.094 0.068 0.000 1.087 173 V CA -2.607 59.755 62.300 0.104 0.000 0.982 173 V CB 1.273 33.172 31.823 0.127 0.000 1.039 173 V HN -0.192 nan 8.190 nan 0.000 0.437 174 P HA 0.189 nan 4.420 nan 0.000 0.270 174 P C 0.584 177.903 177.300 0.032 0.000 1.223 174 P CA -0.251 62.866 63.100 0.028 0.000 0.785 174 P CB 0.626 32.327 31.700 0.002 0.000 0.923 175 K N 1.470 121.884 120.400 0.023 0.000 2.044 175 K HA -0.206 4.115 4.320 0.001 0.000 0.210 175 K C 1.949 178.569 176.600 0.034 0.000 1.049 175 K CA 2.447 58.750 56.287 0.026 0.000 0.927 175 K CB -0.568 31.942 32.500 0.017 0.000 0.713 175 K HN 0.564 nan 8.250 nan 0.000 0.443 176 S N 0.213 115.925 115.700 0.020 0.000 2.368 176 S HA -0.181 4.289 4.470 0.001 0.000 0.226 176 S C 2.068 176.706 174.600 0.063 0.000 1.044 176 S CA 1.893 60.106 58.200 0.022 0.000 1.062 176 S CB -0.963 62.223 63.200 -0.024 0.000 0.931 176 S HN 0.158 nan 8.310 nan 0.000 0.440 177 V N 2.532 122.481 119.914 0.057 0.000 2.358 177 V HA -0.126 3.995 4.120 0.001 0.000 0.246 177 V C 2.839 179.024 176.094 0.152 0.000 1.047 177 V CA 2.023 64.391 62.300 0.114 0.000 1.035 177 V CB -0.946 30.928 31.823 0.085 0.000 0.658 177 V HN 0.631 nan 8.190 nan 0.000 0.452 178 E N 0.610 120.872 120.200 0.104 0.000 2.049 178 E HA -0.294 4.056 4.350 0.001 0.000 0.198 178 E C 2.052 178.698 176.600 0.078 0.000 1.007 178 E CA 1.831 58.283 56.400 0.088 0.000 0.809 178 E CB -0.111 29.625 29.700 0.061 0.000 0.749 178 E HN 0.570 nan 8.360 nan 0.000 0.450 179 N N -0.335 118.412 118.700 0.078 0.000 2.166 179 N HA -0.175 4.566 4.740 0.001 0.000 0.186 179 N C 1.569 177.123 175.510 0.073 0.000 1.019 179 N CA 1.047 54.135 53.050 0.063 0.000 0.856 179 N CB -0.541 37.984 38.487 0.063 0.000 0.993 179 N HN 0.320 nan 8.380 nan 0.000 0.426 180 Y N 1.401 121.697 120.300 -0.007 0.000 2.163 180 Y HA 0.011 4.562 4.550 0.001 0.000 0.288 180 Y C 2.169 178.040 175.900 -0.049 0.000 1.136 180 Y CA 1.118 59.207 58.100 -0.018 0.000 1.147 180 Y CB -0.374 38.083 38.460 -0.005 0.000 0.987 180 Y HN -0.040 nan 8.280 nan 0.000 0.509 181 I N 0.353 120.907 120.570 -0.027 0.000 2.163 181 I HA -0.352 3.819 4.170 0.001 0.000 0.243 181 I C 2.619 178.629 176.117 -0.178 0.000 1.085 181 I CA 1.951 63.178 61.300 -0.123 0.000 1.347 181 I CB -0.411 37.634 38.000 0.074 0.000 1.044 181 I HN 0.191 nan 8.210 nan 0.000 0.408 182 K N 1.034 121.378 120.400 -0.093 0.000 2.031 182 K HA -0.116 4.204 4.320 0.001 0.000 0.205 182 K C 2.159 178.684 176.600 -0.125 0.000 1.049 182 K CA 1.483 57.721 56.287 -0.082 0.000 0.939 182 K CB -0.400 32.081 32.500 -0.031 0.000 0.717 182 K HN 0.331 nan 8.250 nan 0.000 0.438 183 G N 1.361 110.080 108.800 -0.135 0.000 2.469 183 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 183 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 183 G C 1.154 175.923 174.900 -0.218 0.000 1.150 183 G CA 0.762 45.775 45.100 -0.145 0.000 0.763 183 G HN 0.394 nan 8.290 nan 0.000 0.561 184 E N 0.262 120.239 120.200 -0.371 0.000 2.479 184 E HA 0.150 4.501 4.350 0.001 0.000 0.193 184 E C 1.780 178.163 176.600 -0.363 0.000 1.049 184 E CA 0.515 56.659 56.400 -0.428 0.000 0.870 184 E CB 0.035 29.282 29.700 -0.755 0.000 0.944 184 E HN 0.444 nan 8.360 nan 0.000 0.492 185 G N 2.164 110.791 108.800 -0.288 0.000 2.198 185 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 185 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 185 G C 0.320 175.050 174.900 -0.284 0.000 1.025 185 G CA 0.230 45.197 45.100 -0.223 0.000 0.769 185 G HN 0.217 nan 8.290 nan 0.000 0.507 186 L N -1.178 119.785 121.223 -0.433 0.000 2.485 186 L HA 0.261 4.601 4.340 0.001 0.000 0.275 186 L C 1.645 178.244 176.870 -0.452 0.000 1.207 186 L CA -0.038 54.402 54.840 -0.667 0.000 0.855 186 L CB 0.033 41.458 42.059 -1.058 0.000 1.114 186 L HN 0.394 nan 8.230 nan 0.000 0.485 187 Y N -0.903 119.364 120.300 -0.054 0.000 4.916 187 Y HA -0.283 4.268 4.550 0.001 0.000 0.247 187 Y C 0.552 176.442 175.900 -0.016 0.000 0.962 187 Y CA 0.974 59.066 58.100 -0.013 0.000 1.933 187 Y CB -1.989 36.478 38.460 0.013 0.000 1.451 187 Y HN 0.673 nan 8.280 nan 0.000 0.539 188 E N 0.000 120.230 120.200 0.049 0.000 2.725 188 E HA 0.000 4.351 4.350 0.001 0.000 0.291 188 E CA 0.000 56.416 56.400 0.026 0.000 0.976 188 E CB 0.000 29.706 29.700 0.010 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440