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 2bbw_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLLRAVILGP PGSGKGTVCQ RIAQNFGLQH LSSGHFLREN IKASTEVGEM DATA SEQUENCE AKQYIEKSLL VPDHVITRLM MSELENRRGQ HWLLDGFPRT LGQAEALDKI DATA SEQUENCE CEVDLVISLN IPFETLKDRL SRRWIHPPSG RVYNLDFNPP HVHGIDDVTG DATA SEQUENCE EPLVQQEDDK PEAVAARLRQ YKDVAKPVIE LYKSRGVLHQ FSGTETNKIW DATA SEQUENCE PYVYTLFSNK ITPIQSKEAY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 4 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 5 L N 2.600 123.800 121.223 -0.039 0.000 2.417 5 L HA 0.370 4.711 4.340 0.002 0.000 0.268 5 L C -0.085 176.831 176.870 0.077 0.000 1.158 5 L CA -1.008 53.843 54.840 0.020 0.000 0.819 5 L CB 0.451 42.379 42.059 -0.219 0.000 1.112 5 L HN 0.302 nan 8.230 nan 0.000 0.458 6 L N 3.578 124.989 121.223 0.314 0.000 2.380 6 L HA 0.236 4.577 4.340 0.002 0.000 0.273 6 L C -0.289 176.581 176.870 -0.001 0.000 1.138 6 L CA 0.357 55.223 54.840 0.043 0.000 0.832 6 L CB 0.149 42.157 42.059 -0.083 0.000 1.124 6 L HN 0.450 nan 8.230 nan 0.000 0.454 7 R N 5.587 126.067 120.500 -0.034 0.000 2.407 7 R HA 0.669 5.011 4.340 0.002 0.000 0.298 7 R C -1.044 175.294 176.300 0.064 0.000 1.166 7 R CA -0.459 55.665 56.100 0.039 0.000 1.006 7 R CB 1.055 31.344 30.300 -0.019 0.000 1.145 7 R HN 0.731 nan 8.270 nan 0.000 0.538 8 A N 1.769 124.670 122.820 0.136 0.000 2.380 8 A HA 0.826 5.147 4.320 0.002 0.000 0.315 8 A C -0.794 176.894 177.584 0.174 0.000 1.101 8 A CA -0.674 51.414 52.037 0.085 0.000 0.771 8 A CB 1.958 20.987 19.000 0.048 0.000 1.287 8 A HN 0.290 nan 8.150 nan 0.000 0.436 9 V N 2.587 122.572 119.914 0.118 0.000 2.686 9 V HA 0.408 4.529 4.120 0.002 0.000 0.306 9 V C -1.050 175.134 176.094 0.150 0.000 1.065 9 V CA -0.434 61.946 62.300 0.133 0.000 0.894 9 V CB 1.743 33.582 31.823 0.026 0.000 1.004 9 V HN 0.706 nan 8.190 nan 0.000 0.424 10 I N 5.888 126.564 120.570 0.176 0.000 2.355 10 I HA 0.537 4.709 4.170 0.002 0.000 0.288 10 I C -0.389 175.821 176.117 0.155 0.000 0.999 10 I CA -0.291 61.109 61.300 0.167 0.000 1.163 10 I CB 1.290 39.375 38.000 0.141 0.000 1.316 10 I HN 0.392 nan 8.210 nan 0.000 0.454 11 L N 5.105 126.428 121.223 0.166 0.000 2.333 11 L HA 1.019 5.360 4.340 0.002 0.000 0.269 11 L C 0.345 177.312 176.870 0.162 0.000 1.010 11 L CA -0.552 54.405 54.840 0.196 0.000 0.818 11 L CB 2.288 44.492 42.059 0.242 0.000 1.306 11 L HN 0.793 nan 8.230 nan 0.000 0.430 12 G N 0.988 109.842 108.800 0.089 0.000 2.340 12 G HA2 0.284 4.245 3.960 0.002 0.000 0.300 12 G HA3 0.284 4.245 3.960 0.002 0.000 0.300 12 G C -3.329 171.113 174.900 -0.762 0.000 1.488 12 G CA -0.710 44.247 45.100 -0.238 0.000 0.878 12 G HN 0.285 nan 8.290 nan 0.000 0.618 13 P HA 0.342 nan 4.420 nan 0.000 0.272 13 P C -2.721 174.382 177.300 -0.329 0.000 1.240 13 P CA -1.167 61.379 63.100 -0.924 0.000 0.791 13 P CB -0.021 31.330 31.700 -0.583 0.000 0.978 14 P HA 0.104 nan 4.420 nan 0.000 0.268 14 P C 0.964 178.226 177.300 -0.063 0.000 1.204 14 P CA 1.326 64.383 63.100 -0.070 0.000 0.768 14 P CB -0.181 31.509 31.700 -0.017 0.000 0.842 15 G N 2.213 110.981 108.800 -0.052 0.000 2.194 15 G HA2 -0.288 3.673 3.960 0.002 0.000 0.236 15 G HA3 -0.288 3.673 3.960 0.002 0.000 0.236 15 G C 1.138 176.012 174.900 -0.044 0.000 0.987 15 G CA 0.456 45.530 45.100 -0.043 0.000 0.635 15 G HN 0.584 nan 8.290 nan 0.000 0.520 16 S N -0.199 115.464 115.700 -0.063 0.000 2.496 16 S HA 0.419 4.890 4.470 0.002 0.000 0.224 16 S C 2.039 176.623 174.600 -0.026 0.000 0.996 16 S CA 1.460 59.630 58.200 -0.051 0.000 0.927 16 S CB 0.271 63.419 63.200 -0.087 0.000 0.774 16 S HN 2.383 nan 8.310 nan 0.000 0.524 17 G N 1.241 110.019 108.800 -0.036 0.000 2.141 17 G HA2 -0.192 3.769 3.960 0.002 0.000 0.164 17 G HA3 -0.192 3.769 3.960 0.002 0.000 0.164 17 G C 0.580 175.448 174.900 -0.055 0.000 1.009 17 G CA 0.153 45.226 45.100 -0.044 0.000 0.677 17 G HN 0.476 nan 8.290 nan 0.000 0.508 18 K N 0.069 120.441 120.400 -0.047 0.000 2.026 18 K HA 0.008 4.330 4.320 0.002 0.000 0.208 18 K C 2.762 179.288 176.600 -0.122 0.000 1.048 18 K CA 1.344 57.604 56.287 -0.046 0.000 0.929 18 K CB -0.275 32.218 32.500 -0.011 0.000 0.713 18 K HN 0.383 nan 8.250 nan 0.000 0.439 19 G N 0.964 109.682 108.800 -0.138 0.000 2.418 19 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 19 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 19 G C 1.487 176.226 174.900 -0.269 0.000 1.158 19 G CA 1.370 46.332 45.100 -0.230 0.000 0.771 19 G HN 0.225 nan 8.290 nan 0.000 0.545 20 T N 0.949 115.380 114.554 -0.204 0.000 2.708 20 T HA -0.117 4.235 4.350 0.002 0.000 0.266 20 T C 2.529 177.060 174.700 -0.281 0.000 1.037 20 T CA 1.281 63.237 62.100 -0.241 0.000 1.146 20 T CB -0.334 68.405 68.868 -0.216 0.000 0.865 20 T HN 0.065 nan 8.240 nan 0.000 0.435 21 V N 1.004 120.795 119.914 -0.205 0.000 2.343 21 V HA -0.200 3.921 4.120 0.002 0.000 0.247 21 V C 2.857 178.817 176.094 -0.224 0.000 1.051 21 V CA 1.302 63.503 62.300 -0.165 0.000 1.036 21 V CB -0.854 30.970 31.823 0.002 0.000 0.654 21 V HN 0.609 nan 8.190 nan 0.000 0.451 22 C N -0.775 118.361 119.300 -0.273 0.000 2.425 22 C HA -0.185 4.276 4.460 0.002 0.000 0.277 22 C C 3.168 177.971 174.990 -0.312 0.000 1.280 22 C CA 1.507 60.321 59.018 -0.340 0.000 1.744 22 C CB -0.986 26.364 27.740 -0.650 0.000 1.989 22 C HN 0.680 nan 8.230 nan 0.000 0.491 23 Q N 0.599 120.195 119.800 -0.341 0.000 2.079 23 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 23 Q C 2.346 178.177 176.000 -0.282 0.000 0.974 23 Q CA 1.481 57.129 55.803 -0.259 0.000 0.840 23 Q CB -0.427 28.157 28.738 -0.257 0.000 0.898 23 Q HN 0.789 nan 8.270 nan 0.000 0.430 24 R N -0.363 119.873 120.500 -0.441 0.000 2.092 24 R HA 0.034 4.376 4.340 0.002 0.000 0.231 24 R C 2.477 178.574 176.300 -0.338 0.000 1.119 24 R CA 1.655 57.362 56.100 -0.655 0.000 0.970 24 R CB -0.537 28.872 30.300 -1.485 0.000 0.864 24 R HN 0.456 nan 8.270 nan 0.000 0.440 25 I N 0.856 121.337 120.570 -0.148 0.000 2.226 25 I HA -0.263 3.908 4.170 0.002 0.000 0.245 25 I C 2.658 178.859 176.117 0.141 0.000 1.100 25 I CA 1.216 62.592 61.300 0.127 0.000 1.374 25 I CB -0.417 37.469 38.000 -0.190 0.000 1.057 25 I HN 0.169 nan 8.210 nan 0.000 0.413 26 A N 0.074 122.905 122.820 0.019 0.000 1.908 26 A HA -0.241 4.080 4.320 0.002 0.000 0.218 26 A C 2.252 179.848 177.584 0.021 0.000 1.181 26 A CA 1.485 53.547 52.037 0.041 0.000 0.627 26 A CB -0.451 18.561 19.000 0.019 0.000 0.818 26 A HN 0.377 nan 8.150 nan 0.000 0.445 27 Q N -0.300 119.477 119.800 -0.039 0.000 2.230 27 Q HA -0.028 4.313 4.340 0.002 0.000 0.202 27 Q C 1.279 177.246 176.000 -0.055 0.000 0.963 27 Q CA 1.003 56.770 55.803 -0.060 0.000 0.866 27 Q CB -0.273 28.396 28.738 -0.116 0.000 0.931 27 Q HN 0.700 nan 8.270 nan 0.000 0.452 28 N N -1.183 117.492 118.700 -0.043 0.000 2.368 28 N HA 0.075 4.816 4.740 0.002 0.000 0.178 28 N C 0.659 175.873 175.510 -0.494 0.000 1.076 28 N CA 0.438 53.365 53.050 -0.204 0.000 0.889 28 N CB 0.359 38.803 38.487 -0.071 0.000 1.040 28 N HN 0.179 nan 8.380 nan 0.000 0.463 29 F N -0.636 119.359 119.950 0.075 0.000 2.789 29 F HA 0.336 4.864 4.527 0.003 0.000 0.320 29 F C 1.472 177.298 175.800 0.042 0.000 1.079 29 F CA 0.106 58.133 58.000 0.045 0.000 1.205 29 F CB 0.422 39.433 39.000 0.018 0.000 1.046 29 F HN -0.064 nan 8.300 nan 0.000 0.586 30 G N 1.871 110.772 108.800 0.168 0.000 2.160 30 G HA2 -0.294 3.667 3.960 0.002 0.000 0.244 30 G HA3 -0.294 3.667 3.960 0.002 0.000 0.244 30 G C -0.117 174.875 174.900 0.153 0.000 1.022 30 G CA -0.076 45.100 45.100 0.127 0.000 0.741 30 G HN 0.326 nan 8.290 nan 0.000 0.508 31 L N 0.738 122.064 121.223 0.171 0.000 2.262 31 L HA 0.705 5.046 4.340 0.002 0.000 0.288 31 L C 0.968 177.926 176.870 0.146 0.000 1.035 31 L CA -0.139 54.803 54.840 0.170 0.000 0.820 31 L CB 0.711 42.861 42.059 0.153 0.000 1.204 31 L HN 0.516 nan 8.230 nan 0.000 0.424 32 Q N 4.276 124.161 119.800 0.142 0.000 2.392 32 Q HA 0.174 4.516 4.340 0.002 0.000 0.262 32 Q C -0.367 175.716 176.000 0.138 0.000 1.003 32 Q CA -0.184 55.682 55.803 0.105 0.000 0.888 32 Q CB 0.301 29.073 28.738 0.058 0.000 1.260 32 Q HN 0.743 nan 8.270 nan 0.000 0.435 33 H N 0.175 119.237 119.070 -0.012 0.000 2.502 33 H HA 0.778 5.336 4.556 0.002 0.000 0.338 33 H C -1.557 173.724 175.328 -0.079 0.000 1.155 33 H CA -1.526 54.513 56.048 -0.014 0.000 1.237 33 H CB 1.149 30.890 29.762 -0.036 0.000 1.534 33 H HN 0.412 nan 8.280 nan 0.000 0.523 34 L N 2.548 123.727 121.223 -0.073 0.000 2.362 34 L HA 0.348 4.689 4.340 0.002 0.000 0.275 34 L C -0.011 176.772 176.870 -0.144 0.000 0.998 34 L CA -0.421 54.291 54.840 -0.213 0.000 0.820 34 L CB 1.557 43.629 42.059 0.022 0.000 1.270 34 L HN 0.953 nan 8.230 nan 0.000 0.415 35 S N 0.394 115.904 115.700 -0.318 0.000 2.570 35 S HA 0.552 5.023 4.470 0.002 0.000 0.286 35 S C 0.670 175.213 174.600 -0.095 0.000 1.099 35 S CA -0.398 57.748 58.200 -0.092 0.000 0.913 35 S CB 1.686 64.886 63.200 0.001 0.000 1.085 35 S HN 0.392 nan 8.310 nan 0.000 0.480 36 S N 1.872 117.605 115.700 0.055 0.000 2.368 36 S HA 0.000 4.472 4.470 0.002 0.000 0.225 36 S C 2.043 176.679 174.600 0.061 0.000 1.030 36 S CA 1.589 59.846 58.200 0.094 0.000 0.999 36 S CB -1.039 62.253 63.200 0.153 0.000 0.844 36 S HN 1.002 nan 8.310 nan 0.000 0.459 37 G N 0.689 109.516 108.800 0.044 0.000 2.422 37 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 37 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 37 G C 1.201 176.105 174.900 0.007 0.000 1.146 37 G CA 1.294 46.412 45.100 0.030 0.000 0.769 37 G HN 0.615 nan 8.290 nan 0.000 0.547 38 H N -0.175 118.806 119.070 -0.147 0.000 2.326 38 H HA 0.030 4.587 4.556 0.002 0.000 0.301 38 H C 2.115 177.341 175.328 -0.170 0.000 1.081 38 H CA 1.270 57.182 56.048 -0.226 0.000 1.334 38 H CB -0.257 29.260 29.762 -0.408 0.000 1.385 38 H HN 0.274 nan 8.280 nan 0.000 0.504 39 F N -0.286 119.579 119.950 -0.142 0.000 2.234 39 F HA -0.067 4.461 4.527 0.003 0.000 0.299 39 F C 2.322 178.027 175.800 -0.158 0.000 1.087 39 F CA 0.702 58.587 58.000 -0.193 0.000 1.340 39 F CB -0.921 37.993 39.000 -0.143 0.000 1.031 39 F HN 0.240 nan 8.300 nan 0.000 0.500 40 L N 0.209 121.470 121.223 0.063 0.000 1.989 40 L HA -0.225 4.116 4.340 0.002 0.000 0.211 40 L C 2.660 179.518 176.870 -0.020 0.000 1.071 40 L CA 1.697 56.547 54.840 0.017 0.000 0.749 40 L CB -0.879 41.191 42.059 0.017 0.000 0.890 40 L HN -0.131 nan 8.230 nan 0.000 0.431 41 R N -0.328 120.140 120.500 -0.054 0.000 2.112 41 R HA -0.209 4.133 4.340 0.002 0.000 0.242 41 R C 2.246 178.492 176.300 -0.091 0.000 1.137 41 R CA 1.856 57.912 56.100 -0.073 0.000 0.944 41 R CB -1.175 29.071 30.300 -0.090 0.000 0.857 41 R HN 0.676 nan 8.270 nan 0.000 0.435 42 E N -0.248 119.859 120.200 -0.155 0.000 2.118 42 E HA -0.152 4.199 4.350 0.002 0.000 0.195 42 E C 2.086 178.656 176.600 -0.050 0.000 0.992 42 E CA 1.345 57.676 56.400 -0.115 0.000 0.804 42 E CB -0.231 29.399 29.700 -0.118 0.000 0.741 42 E HN 0.469 nan 8.360 nan 0.000 0.458 43 N N 0.354 119.035 118.700 -0.032 0.000 2.300 43 N HA -0.067 4.674 4.740 0.002 0.000 0.179 43 N C 1.968 177.467 175.510 -0.018 0.000 1.016 43 N CA 0.695 53.730 53.050 -0.025 0.000 0.876 43 N CB 0.069 38.543 38.487 -0.022 0.000 0.979 43 N HN 0.161 nan 8.380 nan 0.000 0.432 44 I N 1.584 122.145 120.570 -0.016 0.000 2.202 44 I HA -0.253 3.918 4.170 0.002 0.000 0.242 44 I C 2.339 178.449 176.117 -0.012 0.000 1.091 44 I CA 0.942 62.236 61.300 -0.010 0.000 1.368 44 I CB -0.153 37.844 38.000 -0.006 0.000 1.058 44 I HN -0.063 nan 8.210 nan 0.000 0.410 45 K N 0.582 120.970 120.400 -0.019 0.000 2.103 45 K HA -0.041 4.281 4.320 0.002 0.000 0.207 45 K C 2.036 178.628 176.600 -0.013 0.000 1.048 45 K CA 1.217 57.495 56.287 -0.016 0.000 0.930 45 K CB -0.908 31.579 32.500 -0.021 0.000 0.716 45 K HN 0.568 nan 8.250 nan 0.000 0.444 46 A N -0.265 122.546 122.820 -0.016 0.000 2.218 46 A HA 0.234 4.555 4.320 0.002 0.000 0.209 46 A C 1.171 178.748 177.584 -0.011 0.000 1.168 46 A CA 0.787 52.815 52.037 -0.014 0.000 0.804 46 A CB -0.362 18.628 19.000 -0.018 0.000 0.834 46 A HN 0.353 nan 8.150 nan 0.000 0.482 47 S N 0.237 115.932 115.700 -0.010 0.000 3.631 47 S HA -0.167 4.305 4.470 0.002 0.000 0.366 47 S C 0.653 175.249 174.600 -0.007 0.000 0.993 47 S CA 0.769 58.965 58.200 -0.006 0.000 1.167 47 S CB -2.149 61.049 63.200 -0.005 0.000 0.909 47 S HN 1.402 nan 8.310 nan 0.000 0.478 48 T N -1.794 112.754 114.554 -0.010 0.000 2.726 48 T HA 0.656 5.007 4.350 0.002 0.000 0.294 48 T C 1.490 176.187 174.700 -0.005 0.000 1.013 48 T CA 0.466 62.558 62.100 -0.012 0.000 0.996 48 T CB 0.736 69.590 68.868 -0.022 0.000 1.016 48 T HN 0.677 nan 8.240 nan 0.000 0.529 49 E N 0.318 120.515 120.200 -0.004 0.000 2.085 49 E HA -0.114 4.237 4.350 0.002 0.000 0.194 49 E C 2.394 179.002 176.600 0.013 0.000 0.994 49 E CA 2.091 58.494 56.400 0.004 0.000 0.801 49 E CB -1.454 28.248 29.700 0.004 0.000 0.743 49 E HN 1.008 nan 8.360 nan 0.000 0.453 50 V N -1.782 118.136 119.914 0.007 0.000 2.548 50 V HA 0.114 4.235 4.120 0.002 0.000 0.249 50 V C 2.647 178.753 176.094 0.019 0.000 1.055 50 V CA 1.830 64.138 62.300 0.014 0.000 1.065 50 V CB -0.866 30.954 31.823 -0.005 0.000 0.681 50 V HN 0.443 nan 8.190 nan 0.000 0.462 51 G N -0.199 108.606 108.800 0.008 0.000 2.408 51 G HA2 -0.159 3.802 3.960 0.002 0.000 0.217 51 G HA3 -0.159 3.802 3.960 0.002 0.000 0.217 51 G C 1.521 176.433 174.900 0.022 0.000 1.150 51 G CA 0.785 45.891 45.100 0.010 0.000 0.776 51 G HN 0.510 nan 8.290 nan 0.000 0.542 52 E N 0.058 120.270 120.200 0.019 0.000 2.107 52 E HA -0.009 4.342 4.350 0.002 0.000 0.191 52 E C 2.644 179.263 176.600 0.033 0.000 0.982 52 E CA 0.418 56.829 56.400 0.019 0.000 0.809 52 E CB -0.235 29.471 29.700 0.009 0.000 0.756 52 E HN 0.262 nan 8.360 nan 0.000 0.459 53 M N 0.344 119.977 119.600 0.055 0.000 2.117 53 M HA -0.082 4.399 4.480 0.002 0.000 0.262 53 M C 2.298 178.715 176.300 0.195 0.000 1.065 53 M CA 1.241 56.606 55.300 0.107 0.000 1.114 53 M CB -1.227 31.453 32.600 0.132 0.000 1.361 53 M HN 0.037 nan 8.290 nan 0.000 0.408 54 A N -0.141 122.768 122.820 0.147 0.000 1.933 54 A HA -0.164 4.158 4.320 0.002 0.000 0.218 54 A C 2.260 179.938 177.584 0.158 0.000 1.175 54 A CA 1.495 53.630 52.037 0.163 0.000 0.628 54 A CB -0.520 18.518 19.000 0.064 0.000 0.814 54 A HN 0.463 nan 8.150 nan 0.000 0.444 55 K N -0.592 119.858 120.400 0.084 0.000 2.211 55 K HA -0.145 4.177 4.320 0.002 0.000 0.203 55 K C 2.184 178.802 176.600 0.030 0.000 1.050 55 K CA 1.403 57.720 56.287 0.050 0.000 0.945 55 K CB -0.150 32.364 32.500 0.023 0.000 0.732 55 K HN 0.620 nan 8.250 nan 0.000 0.451 56 Q N -0.627 119.173 119.800 -0.000 0.000 2.170 56 Q HA -0.160 4.181 4.340 0.002 0.000 0.203 56 Q C 1.557 177.456 176.000 -0.167 0.000 0.976 56 Q CA 1.522 57.260 55.803 -0.108 0.000 0.858 56 Q CB -0.062 28.562 28.738 -0.189 0.000 0.907 56 Q HN 0.368 nan 8.270 nan 0.000 0.433 57 Y N -0.001 120.299 120.300 -0.001 0.000 2.206 57 Y HA -0.123 4.428 4.550 0.002 0.000 0.292 57 Y C 2.012 177.911 175.900 -0.002 0.000 1.123 57 Y CA 0.834 58.933 58.100 -0.002 0.000 1.142 57 Y CB -0.091 38.363 38.460 -0.009 0.000 1.006 57 Y HN 0.040 nan 8.280 nan 0.000 0.518 58 I N -0.143 120.522 120.570 0.159 0.000 2.163 58 I HA -0.289 3.882 4.170 0.002 0.000 0.243 58 I C 2.278 178.424 176.117 0.048 0.000 1.085 58 I CA 1.372 62.722 61.300 0.084 0.000 1.347 58 I CB -0.326 37.711 38.000 0.061 0.000 1.044 58 I HN 0.205 nan 8.210 nan 0.000 0.408 59 E N 1.118 121.335 120.200 0.028 0.000 2.160 59 E HA -0.216 4.135 4.350 0.002 0.000 0.195 59 E C 1.758 178.362 176.600 0.007 0.000 0.991 59 E CA 1.270 57.675 56.400 0.009 0.000 0.810 59 E CB -0.152 29.543 29.700 -0.007 0.000 0.742 59 E HN 0.496 nan 8.360 nan 0.000 0.466 60 K N 0.108 120.513 120.400 0.009 0.000 2.437 60 K HA 0.110 4.431 4.320 0.002 0.000 0.198 60 K C 0.141 176.761 176.600 0.032 0.000 1.024 60 K CA 0.068 56.361 56.287 0.010 0.000 1.148 60 K CB 0.393 32.888 32.500 -0.009 0.000 0.860 60 K HN -0.134 nan 8.250 nan 0.000 0.515 61 S N 0.907 116.631 115.700 0.040 0.000 3.614 61 S HA -0.144 4.327 4.470 0.002 0.000 0.360 61 S C -0.439 174.197 174.600 0.060 0.000 1.023 61 S CA 0.393 58.618 58.200 0.043 0.000 1.114 61 S CB -0.838 62.379 63.200 0.028 0.000 0.907 61 S HN 0.160 nan 8.310 nan 0.000 0.470 62 L N 0.819 122.101 121.223 0.098 0.000 2.334 62 L HA 0.649 4.990 4.340 0.002 0.000 0.276 62 L C 0.140 177.075 176.870 0.108 0.000 1.014 62 L CA -0.778 54.141 54.840 0.133 0.000 0.815 62 L CB 1.182 43.391 42.059 0.249 0.000 1.268 62 L HN 0.395 nan 8.230 nan 0.000 0.428 63 L N 3.603 124.853 121.223 0.045 0.000 2.540 63 L HA 0.109 4.450 4.340 0.002 0.000 0.276 63 L C -0.129 176.657 176.870 -0.139 0.000 1.212 63 L CA 0.457 55.284 54.840 -0.022 0.000 0.893 63 L CB 0.506 42.548 42.059 -0.029 0.000 1.138 63 L HN 0.336 nan 8.230 nan 0.000 0.491 64 V N 8.376 128.189 119.914 -0.169 0.000 2.450 64 V HA 0.145 4.266 4.120 0.002 0.000 0.281 64 V C -1.682 174.163 176.094 -0.416 0.000 1.019 64 V CA -1.063 61.015 62.300 -0.370 0.000 1.062 64 V CB -0.010 31.709 31.823 -0.174 0.000 0.979 64 V HN 0.811 nan 8.190 nan 0.000 0.477 65 P HA 0.108 nan 4.420 nan 0.000 0.270 65 P C 0.660 177.744 177.300 -0.361 0.000 1.223 65 P CA -0.265 62.551 63.100 -0.473 0.000 0.785 65 P CB 0.603 31.927 31.700 -0.627 0.000 0.923 66 D N 0.311 120.609 120.400 -0.170 0.000 2.133 66 D HA -0.213 4.428 4.640 0.002 0.000 0.195 66 D C 1.681 177.962 176.300 -0.032 0.000 0.997 66 D CA 1.537 55.503 54.000 -0.057 0.000 0.840 66 D CB -0.467 40.334 40.800 0.001 0.000 0.947 66 D HN 0.656 nan 8.370 nan 0.000 0.452 67 H N -0.126 118.938 119.070 -0.010 0.000 2.457 67 H HA -0.001 4.556 4.556 0.002 0.000 0.294 67 H C 2.039 177.376 175.328 0.015 0.000 1.064 67 H CA 0.745 56.801 56.048 0.012 0.000 1.330 67 H CB -0.441 29.325 29.762 0.006 0.000 1.395 67 H HN 0.012 nan 8.280 nan 0.000 0.541 68 V N 1.825 121.496 119.914 -0.407 0.000 2.379 68 V HA -0.190 3.931 4.120 0.002 0.000 0.245 68 V C 2.852 178.903 176.094 -0.072 0.000 1.044 68 V CA 1.013 63.194 62.300 -0.198 0.000 1.036 68 V CB -0.379 31.273 31.823 -0.284 0.000 0.664 68 V HN 0.285 nan 8.190 nan 0.000 0.453 69 I N 0.586 121.119 120.570 -0.062 0.000 2.226 69 I HA -0.186 3.985 4.170 0.002 0.000 0.245 69 I C 2.561 178.737 176.117 0.099 0.000 1.100 69 I CA 1.835 63.154 61.300 0.032 0.000 1.374 69 I CB -1.802 36.247 38.000 0.082 0.000 1.057 69 I HN 0.331 nan 8.210 nan 0.000 0.413 70 T N 0.712 115.364 114.554 0.162 0.000 2.684 70 T HA -0.239 4.113 4.350 0.002 0.000 0.267 70 T C 2.056 176.810 174.700 0.090 0.000 1.036 70 T CA 1.650 63.889 62.100 0.232 0.000 1.148 70 T CB -0.311 68.689 68.868 0.219 0.000 0.863 70 T HN 0.289 nan 8.240 nan 0.000 0.436 71 R N 1.070 121.607 120.500 0.061 0.000 2.094 71 R HA -0.153 4.188 4.340 0.002 0.000 0.239 71 R C 2.500 178.773 176.300 -0.046 0.000 1.137 71 R CA 1.898 58.010 56.100 0.020 0.000 0.943 71 R CB -0.531 29.794 30.300 0.041 0.000 0.850 71 R HN 0.491 nan 8.270 nan 0.000 0.433 72 L N -1.389 119.797 121.223 -0.061 0.000 2.141 72 L HA -0.015 4.326 4.340 0.002 0.000 0.209 72 L C 2.213 178.944 176.870 -0.232 0.000 1.094 72 L CA 1.361 56.127 54.840 -0.122 0.000 0.763 72 L CB -0.470 41.542 42.059 -0.079 0.000 0.908 72 L HN 0.128 nan 8.230 nan 0.000 0.437 73 M N -0.395 119.060 119.600 -0.241 0.000 2.123 73 M HA -0.024 4.457 4.480 0.002 0.000 0.263 73 M C 2.274 178.312 176.300 -0.437 0.000 1.069 73 M CA 1.545 56.580 55.300 -0.442 0.000 1.133 73 M CB -0.801 31.305 32.600 -0.823 0.000 1.356 73 M HN 0.362 nan 8.290 nan 0.000 0.415 74 M N -0.119 119.323 119.600 -0.262 0.000 2.159 74 M HA -0.108 4.374 4.480 0.002 0.000 0.263 74 M C 2.259 178.445 176.300 -0.189 0.000 1.063 74 M CA 1.390 56.587 55.300 -0.172 0.000 1.110 74 M CB -1.740 30.840 32.600 -0.033 0.000 1.374 74 M HN 0.198 nan 8.290 nan 0.000 0.411 75 S N 0.325 115.911 115.700 -0.190 0.000 2.370 75 S HA -0.129 4.343 4.470 0.002 0.000 0.226 75 S C 1.837 176.276 174.600 -0.269 0.000 1.033 75 S CA 1.050 59.139 58.200 -0.185 0.000 1.011 75 S CB -0.197 62.905 63.200 -0.163 0.000 0.852 75 S HN 0.444 nan 8.310 nan 0.000 0.457 76 E N 1.258 121.198 120.200 -0.434 0.000 2.047 76 E HA -0.010 4.341 4.350 0.002 0.000 0.191 76 E C 2.164 178.484 176.600 -0.467 0.000 0.987 76 E CA 0.700 56.744 56.400 -0.592 0.000 0.799 76 E CB -0.375 28.601 29.700 -1.207 0.000 0.752 76 E HN 0.473 nan 8.360 nan 0.000 0.449 77 L N 0.603 121.513 121.223 -0.520 0.000 2.093 77 L HA -0.145 4.196 4.340 0.002 0.000 0.208 77 L C 2.278 179.027 176.870 -0.201 0.000 1.085 77 L CA 1.053 55.496 54.840 -0.661 0.000 0.755 77 L CB -0.367 41.093 42.059 -0.999 0.000 0.904 77 L HN 0.070 nan 8.230 nan 0.000 0.435 78 E N 0.109 120.242 120.200 -0.112 0.000 2.265 78 E HA -0.144 4.207 4.350 0.002 0.000 0.196 78 E C 1.051 177.670 176.600 0.030 0.000 0.996 78 E CA 0.564 56.978 56.400 0.023 0.000 0.832 78 E CB 0.075 29.772 29.700 -0.005 0.000 0.756 78 E HN 0.422 nan 8.360 nan 0.000 0.491 79 N N 0.210 118.891 118.700 -0.032 0.000 2.235 79 N HA 0.091 4.832 4.740 0.002 0.000 0.209 79 N C -0.021 175.507 175.510 0.030 0.000 1.122 79 N CA 0.245 53.286 53.050 -0.016 0.000 0.845 79 N CB 0.654 39.099 38.487 -0.068 0.000 1.004 79 N HN 0.030 nan 8.380 nan 0.000 0.499 80 R N 0.049 120.615 120.500 0.111 0.000 2.637 80 R HA 0.283 4.624 4.340 0.002 0.000 0.446 80 R C 0.822 177.405 176.300 0.472 0.000 1.024 80 R CA -0.323 55.920 56.100 0.238 0.000 1.080 80 R CB 0.620 31.030 30.300 0.183 0.000 1.421 80 R HN -0.103 nan 8.270 nan 0.000 0.593 81 R N -0.195 120.494 120.500 0.314 0.000 2.189 81 R HA 0.002 4.343 4.340 0.002 0.000 0.223 81 R C 1.517 177.844 176.300 0.045 0.000 1.092 81 R CA 1.157 57.397 56.100 0.234 0.000 0.989 81 R CB -0.070 30.319 30.300 0.148 0.000 0.876 81 R HN 0.215 nan 8.270 nan 0.000 0.457 82 G N 0.663 109.494 108.800 0.051 0.000 3.233 82 G HA2 0.005 3.966 3.960 0.002 0.000 0.227 82 G HA3 0.005 3.966 3.960 0.002 0.000 0.227 82 G C 0.141 175.007 174.900 -0.056 0.000 1.175 82 G CA -0.230 44.855 45.100 -0.026 0.000 0.781 82 G HN 0.249 nan 8.290 nan 0.000 0.542 83 Q N 0.231 120.041 119.800 0.017 0.000 2.257 83 Q HA 0.318 4.659 4.340 0.002 0.000 0.262 83 Q C -0.655 175.305 176.000 -0.067 0.000 0.997 83 Q CA -0.952 54.870 55.803 0.032 0.000 0.873 83 Q CB 1.486 30.369 28.738 0.242 0.000 1.312 83 Q HN 0.288 nan 8.270 nan 0.000 0.450 84 H N 0.647 119.754 119.070 0.063 0.000 2.848 84 H HA 0.052 4.609 4.556 0.002 0.000 0.341 84 H C -0.779 174.704 175.328 0.258 0.000 1.060 84 H CA 0.416 56.486 56.048 0.038 0.000 1.444 84 H CB 0.382 30.193 29.762 0.082 0.000 1.446 84 H HN 0.412 nan 8.280 nan 0.000 0.583 85 W N 3.353 124.773 121.300 0.200 0.000 2.478 85 W HA 0.284 4.945 4.660 0.001 0.000 0.318 85 W C -0.317 176.304 176.519 0.171 0.000 1.062 85 W CA -0.867 56.575 57.345 0.162 0.000 1.210 85 W CB 0.493 30.032 29.460 0.132 0.000 1.325 85 W HN 0.295 nan 8.180 nan 0.000 0.496 86 L N 5.051 126.509 121.223 0.391 0.000 2.353 86 L HA 0.524 4.865 4.340 0.002 0.000 0.270 86 L C -1.216 175.815 176.870 0.269 0.000 1.003 86 L CA -0.458 54.571 54.840 0.315 0.000 0.862 86 L CB 0.491 42.710 42.059 0.267 0.000 1.221 86 L HN 0.271 nan 8.230 nan 0.000 0.430 87 L N 4.026 125.409 121.223 0.267 0.000 2.265 87 L HA 0.413 4.755 4.340 0.002 0.000 0.288 87 L C -0.326 176.679 176.870 0.225 0.000 1.058 87 L CA -0.526 54.456 54.840 0.237 0.000 0.809 87 L CB 1.160 43.392 42.059 0.289 0.000 1.179 87 L HN 0.548 nan 8.230 nan 0.000 0.429 88 D N 3.100 123.624 120.400 0.206 0.000 2.396 88 D HA 0.343 4.984 4.640 0.002 0.000 0.225 88 D C 1.041 177.455 176.300 0.189 0.000 1.121 88 D CA 0.333 54.438 54.000 0.174 0.000 0.853 88 D CB 1.202 42.109 40.800 0.177 0.000 1.043 88 D HN 0.750 nan 8.370 nan 0.000 0.500 89 G N 3.500 112.416 108.800 0.193 0.000 2.162 89 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 89 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 89 G C 0.036 175.092 174.900 0.260 0.000 0.976 89 G CA 0.302 45.525 45.100 0.204 0.000 0.655 89 G HN 0.510 nan 8.290 nan 0.000 0.533 90 F N 2.529 122.555 119.950 0.126 0.000 2.507 90 F HA 0.668 5.195 4.527 0.000 0.000 0.325 90 F C -2.214 173.674 175.800 0.148 0.000 1.116 90 F CA -2.542 55.532 58.000 0.124 0.000 0.930 90 F CB 2.378 41.441 39.000 0.104 0.000 1.146 90 F HN -0.056 nan 8.300 nan 0.000 0.447 91 P HA 0.207 nan 4.420 nan 0.000 0.280 91 P C -0.305 176.835 177.300 -0.267 0.000 1.244 91 P CA -0.234 62.425 63.100 -0.735 0.000 0.784 91 P CB 1.774 33.203 31.700 -0.452 0.000 0.913 92 R N 1.644 121.988 120.500 -0.259 0.000 2.127 92 R HA 0.039 4.380 4.340 0.002 0.000 0.217 92 R C 0.726 176.961 176.300 -0.108 0.000 1.074 92 R CA 1.117 57.172 56.100 -0.074 0.000 0.991 92 R CB 0.134 30.433 30.300 -0.001 0.000 0.895 92 R HN 0.673 nan 8.270 nan 0.000 0.450 93 T N -3.734 110.728 114.554 -0.154 0.000 2.916 93 T HA 0.221 4.572 4.350 0.002 0.000 0.292 93 T C 1.062 175.680 174.700 -0.137 0.000 1.064 93 T CA -0.915 61.112 62.100 -0.122 0.000 1.011 93 T CB 1.464 70.281 68.868 -0.085 0.000 1.152 93 T HN -0.007 nan 8.240 nan 0.000 0.510 94 L N 0.940 122.093 121.223 -0.116 0.000 2.042 94 L HA 0.030 4.371 4.340 0.002 0.000 0.210 94 L C 2.714 179.523 176.870 -0.102 0.000 1.076 94 L CA 2.268 57.035 54.840 -0.122 0.000 0.749 94 L CB -0.966 41.030 42.059 -0.105 0.000 0.893 94 L HN 1.052 nan 8.230 nan 0.000 0.432 95 G N -1.348 107.408 108.800 -0.073 0.000 2.432 95 G HA2 -0.267 3.694 3.960 0.002 0.000 0.219 95 G HA3 -0.267 3.694 3.960 0.002 0.000 0.219 95 G C 1.412 176.289 174.900 -0.038 0.000 1.135 95 G CA 0.365 45.440 45.100 -0.042 0.000 0.767 95 G HN 0.458 nan 8.290 nan 0.000 0.550 96 Q N -0.076 119.665 119.800 -0.099 0.000 2.172 96 Q HA 0.155 4.496 4.340 0.002 0.000 0.200 96 Q C 2.968 178.869 176.000 -0.165 0.000 0.964 96 Q CA 0.845 56.545 55.803 -0.172 0.000 0.855 96 Q CB -0.130 28.304 28.738 -0.506 0.000 0.918 96 Q HN 0.475 nan 8.270 nan 0.000 0.444 97 A N 1.202 123.933 122.820 -0.148 0.000 1.930 97 A HA -0.214 4.108 4.320 0.002 0.000 0.217 97 A C 1.740 179.325 177.584 0.001 0.000 1.175 97 A CA 1.396 53.398 52.037 -0.058 0.000 0.627 97 A CB -0.241 18.655 19.000 -0.172 0.000 0.815 97 A HN 0.295 nan 8.150 nan 0.000 0.443 98 E N -0.337 119.849 120.200 -0.022 0.000 2.107 98 E HA 0.022 4.373 4.350 0.002 0.000 0.191 98 E C 2.284 178.918 176.600 0.056 0.000 0.982 98 E CA 0.722 57.126 56.400 0.007 0.000 0.809 98 E CB -0.244 29.447 29.700 -0.015 0.000 0.756 98 E HN 0.600 nan 8.360 nan 0.000 0.459 99 A N 1.335 124.199 122.820 0.074 0.000 1.908 99 A HA -0.182 4.139 4.320 0.002 0.000 0.218 99 A C 2.153 179.838 177.584 0.168 0.000 1.181 99 A CA 0.978 53.087 52.037 0.119 0.000 0.627 99 A CB -0.616 18.476 19.000 0.154 0.000 0.818 99 A HN 0.225 nan 8.150 nan 0.000 0.445 100 L N -0.528 120.824 121.223 0.214 0.000 2.046 100 L HA -0.194 4.147 4.340 0.002 0.000 0.208 100 L C 1.847 178.860 176.870 0.238 0.000 1.077 100 L CA 1.830 56.843 54.840 0.289 0.000 0.747 100 L CB -0.587 41.683 42.059 0.352 0.000 0.896 100 L HN 0.360 nan 8.230 nan 0.000 0.432 101 D N 0.068 120.572 120.400 0.174 0.000 2.228 101 D HA -0.222 4.419 4.640 0.002 0.000 0.203 101 D C 2.054 178.422 176.300 0.114 0.000 0.988 101 D CA 1.136 55.217 54.000 0.134 0.000 0.864 101 D CB -0.023 40.829 40.800 0.086 0.000 0.928 101 D HN 0.314 nan 8.370 nan 0.000 0.469 102 K N -0.060 120.408 120.400 0.113 0.000 2.283 102 K HA -0.031 4.290 4.320 0.002 0.000 0.202 102 K C 1.893 178.557 176.600 0.106 0.000 1.048 102 K CA 0.708 57.051 56.287 0.093 0.000 0.948 102 K CB 0.164 32.714 32.500 0.083 0.000 0.742 102 K HN 0.359 nan 8.250 nan 0.000 0.458 103 I N -3.917 116.745 120.570 0.154 0.000 4.240 103 I HA 0.220 4.391 4.170 0.002 0.000 0.331 103 I C 0.206 176.432 176.117 0.181 0.000 1.381 103 I CA -0.880 60.528 61.300 0.180 0.000 1.136 103 I CB 0.594 38.739 38.000 0.241 0.000 1.137 103 I HN -0.032 nan 8.210 nan 0.000 0.411 104 C N -0.440 118.956 119.300 0.160 0.000 3.295 104 C HA 0.888 5.349 4.460 0.002 0.000 0.341 104 C C -0.210 174.824 174.990 0.074 0.000 1.418 104 C CA 0.267 59.324 59.018 0.065 0.000 1.240 104 C CB 0.951 28.716 27.740 0.042 0.000 1.562 104 C HN 0.458 nan 8.230 nan 0.000 0.457 105 E N 0.202 120.414 120.200 0.021 0.000 2.129 105 E HA 0.601 4.952 4.350 0.002 0.000 0.268 105 E C -0.694 175.930 176.600 0.040 0.000 0.900 105 E CA -0.527 55.897 56.400 0.041 0.000 0.755 105 E CB 1.348 31.055 29.700 0.012 0.000 1.117 105 E HN 1.222 nan 8.360 nan 0.000 0.410 106 V N 3.992 123.960 119.914 0.090 0.000 2.439 106 V HA 0.046 4.167 4.120 0.002 0.000 0.271 106 V C 0.539 176.632 176.094 -0.001 0.000 1.040 106 V CA -0.153 62.181 62.300 0.057 0.000 1.002 106 V CB 0.901 32.763 31.823 0.065 0.000 1.000 106 V HN 0.892 nan 8.190 nan 0.000 0.477 107 D N 3.651 124.029 120.400 -0.037 0.000 2.213 107 D HA 0.123 4.764 4.640 0.002 0.000 0.205 107 D C 0.328 176.581 176.300 -0.079 0.000 0.961 107 D CA 0.998 54.961 54.000 -0.061 0.000 0.853 107 D CB 0.873 41.616 40.800 -0.095 0.000 0.967 107 D HN 0.322 nan 8.370 nan 0.000 0.496 108 L N 0.830 121.987 121.223 -0.110 0.000 2.614 108 L HA 0.261 4.602 4.340 0.002 0.000 0.264 108 L C -1.868 174.941 176.870 -0.101 0.000 0.940 108 L CA -0.448 54.324 54.840 -0.115 0.000 0.903 108 L CB 2.442 44.315 42.059 -0.309 0.000 1.306 108 L HN -0.365 nan 8.230 nan 0.000 0.410 109 V N 5.629 125.525 119.914 -0.030 0.000 2.483 109 V HA 0.504 4.625 4.120 0.002 0.000 0.297 109 V C -0.166 175.999 176.094 0.118 0.000 1.027 109 V CA -0.371 61.891 62.300 -0.065 0.000 0.855 109 V CB 2.062 33.706 31.823 -0.298 0.000 0.995 109 V HN 0.525 nan 8.190 nan 0.000 0.424 110 I N 3.339 124.008 120.570 0.165 0.000 2.378 110 I HA 0.497 4.669 4.170 0.002 0.000 0.291 110 I C 0.113 176.375 176.117 0.242 0.000 0.992 110 I CA -0.029 61.440 61.300 0.281 0.000 1.154 110 I CB 1.985 40.184 38.000 0.332 0.000 1.315 110 I HN 0.614 nan 8.210 nan 0.000 0.448 111 S N 7.239 123.094 115.700 0.258 0.000 2.478 111 S HA 0.669 5.140 4.470 0.002 0.000 0.312 111 S C -0.803 173.936 174.600 0.231 0.000 1.094 111 S CA -0.606 57.720 58.200 0.210 0.000 1.081 111 S CB 0.669 63.962 63.200 0.154 0.000 1.007 111 S HN 0.429 nan 8.310 nan 0.000 0.475 112 L N 4.684 126.018 121.223 0.184 0.000 2.280 112 L HA 0.517 4.858 4.340 0.002 0.000 0.287 112 L C -0.205 176.727 176.870 0.103 0.000 1.023 112 L CA -0.766 54.166 54.840 0.154 0.000 0.819 112 L CB 1.271 43.393 42.059 0.105 0.000 1.212 112 L HN 0.558 nan 8.230 nan 0.000 0.420 113 N N 4.971 123.737 118.700 0.109 0.000 2.558 113 N HA 0.433 5.174 4.740 0.002 0.000 0.242 113 N C -1.205 174.348 175.510 0.072 0.000 0.979 113 N CA -0.353 52.750 53.050 0.088 0.000 0.931 113 N CB 0.653 39.191 38.487 0.085 0.000 1.122 113 N HN 0.322 nan 8.380 nan 0.000 0.508 114 I N 3.623 124.224 120.570 0.052 0.000 2.465 114 I HA 0.457 4.628 4.170 0.002 0.000 0.291 114 I C -2.061 174.088 176.117 0.053 0.000 1.014 114 I CA -2.440 58.886 61.300 0.044 0.000 1.093 114 I CB 1.220 39.233 38.000 0.022 0.000 1.267 114 I HN 0.323 nan 8.210 nan 0.000 0.431 115 P HA 0.026 nan 4.420 nan 0.000 0.268 115 P C 0.860 178.216 177.300 0.095 0.000 1.208 115 P CA -0.100 63.052 63.100 0.086 0.000 0.777 115 P CB 0.795 32.537 31.700 0.069 0.000 0.875 116 F N 2.366 122.327 119.950 0.019 0.000 2.120 116 F HA -0.222 4.306 4.527 0.002 0.000 0.300 116 F C 1.887 177.695 175.800 0.013 0.000 1.095 116 F CA 1.825 59.833 58.000 0.015 0.000 1.249 116 F CB -0.276 38.734 39.000 0.017 0.000 0.995 116 F HN 0.241 nan 8.300 nan 0.000 0.480 117 E N 0.027 120.122 120.200 -0.175 0.000 2.110 117 E HA -0.157 4.194 4.350 0.002 0.000 0.193 117 E C 2.266 178.710 176.600 -0.260 0.000 0.988 117 E CA 1.838 58.074 56.400 -0.274 0.000 0.804 117 E CB -0.740 28.933 29.700 -0.046 0.000 0.745 117 E HN 0.440 nan 8.360 nan 0.000 0.458 118 T N 1.872 116.337 114.554 -0.148 0.000 2.737 118 T HA -0.070 4.281 4.350 0.002 0.000 0.265 118 T C 2.192 176.812 174.700 -0.133 0.000 1.038 118 T CA 0.804 62.845 62.100 -0.099 0.000 1.144 118 T CB -0.294 68.554 68.868 -0.033 0.000 0.866 118 T HN 0.084 nan 8.240 nan 0.000 0.434 119 L N 0.958 122.085 121.223 -0.159 0.000 1.997 119 L HA -0.218 4.123 4.340 0.002 0.000 0.216 119 L C 2.740 179.476 176.870 -0.222 0.000 1.074 119 L CA 1.747 56.495 54.840 -0.154 0.000 0.763 119 L CB -0.635 41.361 42.059 -0.104 0.000 0.890 119 L HN 0.226 nan 8.230 nan 0.000 0.434 120 K N -0.087 120.046 120.400 -0.446 0.000 2.063 120 K HA -0.222 4.099 4.320 0.002 0.000 0.208 120 K C 1.690 178.159 176.600 -0.219 0.000 1.048 120 K CA 1.984 58.022 56.287 -0.414 0.000 0.928 120 K CB -0.033 32.020 32.500 -0.744 0.000 0.713 120 K HN 0.312 nan 8.250 nan 0.000 0.442 121 D N 0.019 120.304 120.400 -0.192 0.000 2.149 121 D HA -0.074 4.567 4.640 0.002 0.000 0.201 121 D C 2.060 178.324 176.300 -0.061 0.000 0.972 121 D CA 0.801 54.739 54.000 -0.103 0.000 0.835 121 D CB -0.017 40.732 40.800 -0.084 0.000 0.966 121 D HN 0.232 nan 8.370 nan 0.000 0.476 122 R N 0.250 120.716 120.500 -0.056 0.000 2.070 122 R HA -0.023 4.318 4.340 0.002 0.000 0.233 122 R C 2.467 178.759 176.300 -0.013 0.000 1.137 122 R CA 0.810 56.904 56.100 -0.010 0.000 0.945 122 R CB -0.349 29.954 30.300 0.005 0.000 0.845 122 R HN 0.199 nan 8.270 nan 0.000 0.430 123 L N 0.688 121.882 121.223 -0.048 0.000 2.240 123 L HA -0.072 4.269 4.340 0.002 0.000 0.211 123 L C 2.485 179.305 176.870 -0.084 0.000 1.106 123 L CA 0.920 55.726 54.840 -0.057 0.000 0.793 123 L CB -0.377 41.643 42.059 -0.065 0.000 0.927 123 L HN 0.281 nan 8.230 nan 0.000 0.446 124 S N -0.486 115.169 115.700 -0.074 0.000 2.474 124 S HA -0.097 4.374 4.470 0.002 0.000 0.235 124 S C 1.822 176.419 174.600 -0.005 0.000 0.997 124 S CA 0.526 58.684 58.200 -0.070 0.000 0.949 124 S CB -0.176 63.002 63.200 -0.037 0.000 0.766 124 S HN 0.334 nan 8.310 nan 0.000 0.517 125 R N 0.962 121.483 120.500 0.034 0.000 2.388 125 R HA 0.341 4.682 4.340 0.002 0.000 0.247 125 R C 0.271 176.693 176.300 0.203 0.000 0.931 125 R CA -0.011 56.172 56.100 0.138 0.000 1.082 125 R CB -0.283 30.049 30.300 0.054 0.000 1.135 125 R HN 0.467 nan 8.270 nan 0.000 0.525 126 R N 0.106 120.646 120.500 0.066 0.000 2.338 126 R HA 0.261 4.603 4.340 0.002 0.000 0.317 126 R C -1.396 174.872 176.300 -0.053 0.000 0.968 126 R CA -0.326 55.830 56.100 0.092 0.000 0.849 126 R CB 0.804 31.120 30.300 0.027 0.000 1.128 126 R HN -0.161 nan 8.270 nan 0.000 0.448 127 W N 5.502 126.850 121.300 0.080 0.000 2.844 127 W HA 0.501 5.163 4.660 0.002 0.000 0.340 127 W C -0.467 176.150 176.519 0.164 0.000 1.093 127 W CA -0.675 56.718 57.345 0.080 0.000 1.212 127 W CB 1.345 30.819 29.460 0.023 0.000 1.422 127 W HN 0.453 nan 8.180 nan 0.000 0.515 128 I N -1.146 119.629 120.570 0.342 0.000 2.828 128 I HA 0.459 4.630 4.170 0.002 0.000 0.302 128 I C -0.653 175.659 176.117 0.325 0.000 1.101 128 I CA -1.196 60.289 61.300 0.308 0.000 1.031 128 I CB 2.473 40.562 38.000 0.147 0.000 1.231 128 I HN 0.472 nan 8.210 nan 0.000 0.427 129 H N 5.577 124.795 119.070 0.247 0.000 2.820 129 H HA 0.354 4.912 4.556 0.002 0.000 0.278 129 H C -2.169 173.223 175.328 0.107 0.000 1.142 129 H CA -1.889 54.260 56.048 0.169 0.000 1.346 129 H CB 1.503 31.387 29.762 0.203 0.000 1.438 129 H HN 0.475 nan 8.280 nan 0.000 0.473 130 P HA -0.110 nan 4.420 nan 0.000 0.216 130 P C -1.393 175.781 177.300 -0.210 0.000 1.153 130 P CA 1.037 64.047 63.100 -0.149 0.000 0.858 130 P CB -0.480 31.159 31.700 -0.101 0.000 0.789 131 P HA -0.104 nan 4.420 nan 0.000 0.216 131 P C 1.698 178.938 177.300 -0.101 0.000 1.153 131 P CA 1.707 64.674 63.100 -0.223 0.000 0.844 131 P CB -0.515 31.049 31.700 -0.227 0.000 0.787 132 S N -1.972 113.695 115.700 -0.056 0.000 2.478 132 S HA 0.213 4.684 4.470 0.002 0.000 0.222 132 S C 1.820 176.469 174.600 0.083 0.000 1.008 132 S CA 0.610 58.889 58.200 0.132 0.000 0.928 132 S CB -1.216 62.199 63.200 0.358 0.000 0.781 132 S HN 0.294 nan 8.310 nan 0.000 0.518 133 G N 1.665 110.497 108.800 0.054 0.000 2.155 133 G HA2 -0.302 3.659 3.960 0.002 0.000 0.257 133 G HA3 -0.302 3.659 3.960 0.002 0.000 0.257 133 G C 0.122 175.051 174.900 0.049 0.000 0.983 133 G CA 0.114 45.241 45.100 0.044 0.000 0.676 133 G HN 0.586 nan 8.290 nan 0.000 0.528 134 R N -0.282 120.270 120.500 0.087 0.000 2.522 134 R HA 0.347 4.688 4.340 0.002 0.000 0.284 134 R C 0.178 176.443 176.300 -0.057 0.000 1.032 134 R CA 0.166 56.248 56.100 -0.030 0.000 1.049 134 R CB 0.786 31.075 30.300 -0.018 0.000 0.956 134 R HN 0.120 nan 8.270 nan 0.000 0.422 135 V N 4.929 124.722 119.914 -0.201 0.000 2.513 135 V HA 0.295 4.417 4.120 0.002 0.000 0.299 135 V C -0.948 174.987 176.094 -0.266 0.000 1.035 135 V CA -0.716 61.527 62.300 -0.095 0.000 0.889 135 V CB 1.417 33.221 31.823 -0.031 0.000 0.988 135 V HN 0.579 nan 8.190 nan 0.000 0.440 136 Y N 3.089 123.448 120.300 0.099 0.000 2.338 136 Y HA 0.447 4.999 4.550 0.002 0.000 0.328 136 Y C 0.442 176.425 175.900 0.139 0.000 0.965 136 Y CA -0.888 57.266 58.100 0.090 0.000 1.208 136 Y CB 1.304 39.801 38.460 0.061 0.000 1.132 136 Y HN 0.545 nan 8.280 nan 0.000 0.469 137 N N 5.188 124.031 118.700 0.238 0.000 2.439 137 N HA 0.216 4.957 4.740 0.002 0.000 0.249 137 N C 0.709 176.306 175.510 0.146 0.000 1.003 137 N CA -0.173 53.016 53.050 0.233 0.000 0.942 137 N CB 1.753 40.454 38.487 0.357 0.000 1.115 137 N HN 0.749 nan 8.380 nan 0.000 0.505 138 L N 0.551 121.834 121.223 0.100 0.000 2.275 138 L HA -0.096 4.245 4.340 0.002 0.000 0.215 138 L C 0.883 177.678 176.870 -0.124 0.000 1.119 138 L CA 0.984 55.835 54.840 0.019 0.000 0.790 138 L CB -0.069 42.019 42.059 0.048 0.000 0.919 138 L HN 0.328 nan 8.230 nan 0.000 0.443 139 D N -0.846 119.342 120.400 -0.353 0.000 2.348 139 D HA -0.002 4.639 4.640 0.002 0.000 0.211 139 D C 1.404 177.237 176.300 -0.777 0.000 0.998 139 D CA 0.898 54.499 54.000 -0.664 0.000 0.873 139 D CB 0.401 40.604 40.800 -0.995 0.000 0.925 139 D HN 0.288 nan 8.370 nan 0.000 0.524 140 F N 0.064 120.029 119.950 0.025 0.000 2.421 140 F HA 0.140 4.668 4.527 0.002 0.000 0.270 140 F C 0.769 176.578 175.800 0.014 0.000 0.894 140 F CA -0.355 57.650 58.000 0.008 0.000 1.128 140 F CB -0.073 38.921 39.000 -0.011 0.000 1.011 140 F HN -0.193 nan 8.300 nan 0.000 0.788 141 N N 1.125 119.947 118.700 0.202 0.000 2.765 141 N HA 0.235 4.977 4.740 0.002 0.000 0.277 141 N C -3.395 172.211 175.510 0.160 0.000 1.750 141 N CA -1.465 51.664 53.050 0.133 0.000 0.827 141 N CB 0.497 39.030 38.487 0.077 0.000 1.200 141 N HN 0.036 nan 8.380 nan 0.000 0.494 142 P HA 0.253 nan 4.420 nan 0.000 0.272 142 P C -2.519 174.825 177.300 0.074 0.000 1.230 142 P CA -0.786 62.367 63.100 0.088 0.000 0.788 142 P CB 0.088 31.800 31.700 0.019 0.000 0.949 143 P HA 0.019 nan 4.420 nan 0.000 0.271 143 P C 0.950 178.180 177.300 -0.117 0.000 1.218 143 P CA 0.185 63.123 63.100 -0.270 0.000 0.780 143 P CB 0.310 31.640 31.700 -0.617 0.000 0.901 144 H N 0.277 119.334 119.070 -0.021 0.000 2.390 144 H HA -0.046 4.511 4.556 0.002 0.000 0.298 144 H C 0.581 175.883 175.328 -0.042 0.000 1.106 144 H CA 1.147 57.184 56.048 -0.017 0.000 1.297 144 H CB -0.389 29.370 29.762 -0.005 0.000 1.375 144 H HN 0.120 nan 8.280 nan 0.000 0.509 145 V N 0.953 120.888 119.914 0.035 0.000 2.448 145 V HA 0.084 4.206 4.120 0.002 0.000 0.295 145 V C -0.181 175.864 176.094 -0.081 0.000 1.025 145 V CA -1.037 61.257 62.300 -0.011 0.000 0.859 145 V CB 1.833 33.645 31.823 -0.018 0.000 0.988 145 V HN 0.312 nan 8.190 nan 0.000 0.431 146 H N 3.460 122.442 119.070 -0.147 0.000 3.094 146 H HA 0.334 4.891 4.556 0.002 0.000 0.320 146 H C 1.309 176.486 175.328 -0.251 0.000 1.000 146 H CA 2.001 57.922 56.048 -0.213 0.000 1.413 146 H CB 0.500 30.155 29.762 -0.178 0.000 1.405 146 H HN 1.074 nan 8.280 nan 0.000 0.586 147 G N 3.567 111.849 108.800 -0.863 0.000 2.205 147 G HA2 -0.259 3.702 3.960 0.002 0.000 0.261 147 G HA3 -0.259 3.702 3.960 0.002 0.000 0.261 147 G C 0.390 175.044 174.900 -0.410 0.000 0.980 147 G CA 0.481 45.154 45.100 -0.712 0.000 0.632 147 G HN 0.938 nan 8.290 nan 0.000 0.533 148 I N -1.984 118.368 120.570 -0.363 0.000 2.892 148 I HA 0.793 4.964 4.170 0.002 0.000 0.306 148 I C -0.496 175.406 176.117 -0.359 0.000 1.078 148 I CA -1.298 59.846 61.300 -0.261 0.000 1.032 148 I CB 1.993 39.899 38.000 -0.157 0.000 1.229 148 I HN -0.034 nan 8.210 nan 0.000 0.435 149 D N 2.676 122.910 120.400 -0.275 0.000 2.389 149 D HA 0.083 4.725 4.640 0.002 0.000 0.247 149 D C 0.583 176.779 176.300 -0.173 0.000 1.128 149 D CA 0.176 54.009 54.000 -0.278 0.000 0.884 149 D CB 1.115 41.650 40.800 -0.442 0.000 1.194 149 D HN 0.536 nan 8.370 nan 0.000 0.441 150 D N 2.266 122.639 120.400 -0.044 0.000 2.221 150 D HA -0.117 4.524 4.640 0.002 0.000 0.204 150 D C 1.686 177.994 176.300 0.015 0.000 0.982 150 D CA 0.838 54.839 54.000 0.003 0.000 0.857 150 D CB 0.235 41.045 40.800 0.017 0.000 0.934 150 D HN 0.248 nan 8.370 nan 0.000 0.475 151 V N 0.088 119.983 119.914 -0.031 0.000 2.436 151 V HA -0.079 4.042 4.120 0.002 0.000 0.240 151 V C 2.507 178.570 176.094 -0.051 0.000 1.040 151 V CA 1.780 64.064 62.300 -0.027 0.000 1.052 151 V CB -0.406 31.403 31.823 -0.024 0.000 0.707 151 V HN 0.296 nan 8.190 nan 0.000 0.469 152 T N -2.373 112.110 114.554 -0.117 0.000 3.044 152 T HA 0.220 4.571 4.350 0.002 0.000 0.255 152 T C 1.675 176.335 174.700 -0.067 0.000 1.073 152 T CA 1.055 63.103 62.100 -0.086 0.000 1.125 152 T CB 0.382 69.188 68.868 -0.104 0.000 0.908 152 T HN 1.038 nan 8.240 nan 0.000 0.480 153 G N 1.482 110.223 108.800 -0.098 0.000 2.168 153 G HA2 -0.257 3.705 3.960 0.002 0.000 0.257 153 G HA3 -0.257 3.705 3.960 0.002 0.000 0.257 153 G C -0.241 174.627 174.900 -0.052 0.000 0.997 153 G CA 0.315 45.370 45.100 -0.074 0.000 0.708 153 G HN 0.693 nan 8.290 nan 0.000 0.520 154 E N 0.966 121.142 120.200 -0.040 0.000 2.354 154 E HA 0.373 4.724 4.350 0.002 0.000 0.269 154 E C -2.118 174.514 176.600 0.053 0.000 1.036 154 E CA -1.865 54.564 56.400 0.048 0.000 0.876 154 E CB 0.746 30.555 29.700 0.180 0.000 1.009 154 E HN 0.138 nan 8.360 nan 0.000 0.416 155 P HA -0.095 nan 4.420 nan 0.000 0.265 155 P C -0.711 176.639 177.300 0.083 0.000 1.187 155 P CA 0.568 63.682 63.100 0.025 0.000 0.766 155 P CB 0.415 32.138 31.700 0.038 0.000 0.820 156 L N 2.349 123.593 121.223 0.035 0.000 2.399 156 L HA 0.453 4.794 4.340 0.002 0.000 0.266 156 L C 0.282 177.361 176.870 0.350 0.000 1.114 156 L CA -0.694 54.245 54.840 0.164 0.000 0.804 156 L CB 0.903 42.993 42.059 0.052 0.000 1.146 156 L HN 0.097 nan 8.230 nan 0.000 0.451 157 V N 1.416 121.540 119.914 0.350 0.000 2.769 157 V HA 0.284 4.405 4.120 0.002 0.000 0.312 157 V C -0.349 175.752 176.094 0.012 0.000 1.061 157 V CA -0.689 61.737 62.300 0.209 0.000 0.931 157 V CB 2.207 34.082 31.823 0.087 0.000 1.010 157 V HN 0.677 nan 8.190 nan 0.000 0.433 158 Q N 2.717 122.318 119.800 -0.333 0.000 2.296 158 Q HA 0.359 4.701 4.340 0.002 0.000 0.257 158 Q C -0.496 175.354 176.000 -0.250 0.000 0.942 158 Q CA -0.304 55.174 55.803 -0.542 0.000 0.939 158 Q CB 1.612 29.835 28.738 -0.857 0.000 1.198 158 Q HN 0.653 nan 8.270 nan 0.000 0.429 159 Q N 1.682 121.374 119.800 -0.180 0.000 2.395 159 Q HA -0.081 4.260 4.340 0.002 0.000 0.271 159 Q C 0.939 176.879 176.000 -0.100 0.000 1.026 159 Q CA -0.045 55.698 55.803 -0.100 0.000 0.900 159 Q CB 0.761 29.458 28.738 -0.068 0.000 1.266 159 Q HN 0.504 nan 8.270 nan 0.000 0.430 160 E N 1.704 121.867 120.200 -0.062 0.000 2.097 160 E HA -0.207 4.145 4.350 0.002 0.000 0.196 160 E C 0.835 177.410 176.600 -0.041 0.000 1.000 160 E CA 1.293 57.664 56.400 -0.048 0.000 0.804 160 E CB 0.031 29.716 29.700 -0.025 0.000 0.740 160 E HN 0.582 nan 8.360 nan 0.000 0.454 161 D N 0.548 120.929 120.400 -0.032 0.000 2.371 161 D HA -0.083 4.558 4.640 0.002 0.000 0.221 161 D C 0.651 176.934 176.300 -0.029 0.000 0.986 161 D CA 0.534 54.524 54.000 -0.018 0.000 0.899 161 D CB -0.069 40.727 40.800 -0.007 0.000 0.902 161 D HN 0.097 nan 8.370 nan 0.000 0.530 162 D N -0.131 120.231 120.400 -0.063 0.000 2.360 162 D HA 0.043 4.684 4.640 0.002 0.000 0.210 162 D C 0.273 176.517 176.300 -0.095 0.000 1.047 162 D CA 0.192 54.139 54.000 -0.088 0.000 0.854 162 D CB 0.471 41.187 40.800 -0.140 0.000 0.936 162 D HN 0.140 nan 8.370 nan 0.000 0.514 163 K N 0.822 121.177 120.400 -0.074 0.000 2.185 163 K HA 0.189 4.510 4.320 0.002 0.000 0.271 163 K C -1.726 174.873 176.600 -0.001 0.000 1.013 163 K CA -1.600 54.654 56.287 -0.056 0.000 0.943 163 K CB 1.170 33.639 32.500 -0.052 0.000 0.998 163 K HN -0.233 nan 8.250 nan 0.000 0.468 164 P HA -0.232 nan 4.420 nan 0.000 0.215 164 P C 1.046 178.438 177.300 0.154 0.000 1.157 164 P CA 1.189 64.345 63.100 0.092 0.000 0.874 164 P CB 0.231 31.984 31.700 0.088 0.000 0.790 165 E N -0.742 119.513 120.200 0.091 0.000 2.110 165 E HA -0.141 4.211 4.350 0.002 0.000 0.193 165 E C 2.270 178.908 176.600 0.063 0.000 0.988 165 E CA 1.201 57.643 56.400 0.070 0.000 0.804 165 E CB -1.458 28.264 29.700 0.037 0.000 0.745 165 E HN 0.334 nan 8.360 nan 0.000 0.458 166 A N 0.569 123.420 122.820 0.052 0.000 1.930 166 A HA -0.102 4.219 4.320 0.002 0.000 0.217 166 A C 2.565 180.191 177.584 0.071 0.000 1.175 166 A CA 1.465 53.528 52.037 0.044 0.000 0.627 166 A CB -0.647 18.365 19.000 0.020 0.000 0.815 166 A HN 0.327 nan 8.150 nan 0.000 0.443 167 V N -0.067 119.910 119.914 0.105 0.000 2.295 167 V HA -0.263 3.858 4.120 0.002 0.000 0.246 167 V C 3.065 179.314 176.094 0.259 0.000 1.049 167 V CA 2.002 64.398 62.300 0.160 0.000 1.024 167 V CB -1.293 30.617 31.823 0.145 0.000 0.648 167 V HN 0.610 nan 8.190 nan 0.000 0.447 168 A N 0.039 123.037 122.820 0.297 0.000 1.877 168 A HA -0.131 4.190 4.320 0.002 0.000 0.216 168 A C 2.452 180.040 177.584 0.007 0.000 1.186 168 A CA 2.203 54.271 52.037 0.052 0.000 0.620 168 A CB -0.921 17.966 19.000 -0.189 0.000 0.822 168 A HN 0.581 nan 8.150 nan 0.000 0.443 169 A N -0.271 122.565 122.820 0.027 0.000 1.908 169 A HA -0.208 4.113 4.320 0.002 0.000 0.218 169 A C 2.266 179.878 177.584 0.046 0.000 1.181 169 A CA 1.695 53.745 52.037 0.022 0.000 0.627 169 A CB -0.490 18.524 19.000 0.023 0.000 0.818 169 A HN 0.554 nan 8.150 nan 0.000 0.445 170 R N -1.348 119.193 120.500 0.068 0.000 2.115 170 R HA -0.035 4.306 4.340 0.002 0.000 0.226 170 R C 2.080 178.451 176.300 0.119 0.000 1.100 170 R CA 1.140 57.290 56.100 0.084 0.000 0.980 170 R CB -0.444 29.899 30.300 0.071 0.000 0.875 170 R HN 0.509 nan 8.270 nan 0.000 0.445 171 L N 1.349 122.646 121.223 0.123 0.000 2.027 171 L HA -0.139 4.202 4.340 0.002 0.000 0.206 171 L C 2.077 179.040 176.870 0.155 0.000 1.074 171 L CA 1.723 56.654 54.840 0.152 0.000 0.745 171 L CB -0.293 41.869 42.059 0.172 0.000 0.898 171 L HN -0.040 nan 8.230 nan 0.000 0.433 172 R N -0.826 119.722 120.500 0.080 0.000 2.081 172 R HA -0.195 4.146 4.340 0.002 0.000 0.235 172 R C 2.297 178.632 176.300 0.058 0.000 1.131 172 R CA 1.584 57.712 56.100 0.048 0.000 0.960 172 R CB -0.554 29.747 30.300 0.002 0.000 0.856 172 R HN 0.585 nan 8.270 nan 0.000 0.436 173 Q N 0.172 120.013 119.800 0.069 0.000 2.096 173 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 173 Q C 1.902 177.948 176.000 0.078 0.000 0.982 173 Q CA 1.757 57.597 55.803 0.062 0.000 0.850 173 Q CB -0.174 28.603 28.738 0.066 0.000 0.901 173 Q HN 0.391 nan 8.270 nan 0.000 0.422 174 Y N 1.106 121.418 120.300 0.020 0.000 2.114 174 Y HA -0.215 4.336 4.550 0.002 0.000 0.284 174 Y C 2.030 177.942 175.900 0.019 0.000 1.143 174 Y CA 2.014 60.128 58.100 0.024 0.000 1.135 174 Y CB -0.024 38.459 38.460 0.038 0.000 0.980 174 Y HN -0.000 nan 8.280 nan 0.000 0.499 175 K N -0.076 120.369 120.400 0.075 0.000 2.044 175 K HA -0.227 4.094 4.320 0.002 0.000 0.210 175 K C 1.630 178.170 176.600 -0.100 0.000 1.049 175 K CA 2.041 58.321 56.287 -0.011 0.000 0.927 175 K CB -0.413 32.125 32.500 0.064 0.000 0.713 175 K HN 0.362 nan 8.250 nan 0.000 0.443 176 D N 0.245 120.606 120.400 -0.065 0.000 2.178 176 D HA -0.133 4.508 4.640 0.002 0.000 0.201 176 D C 1.737 177.976 176.300 -0.102 0.000 0.980 176 D CA 0.702 54.662 54.000 -0.067 0.000 0.842 176 D CB 0.046 40.824 40.800 -0.037 0.000 0.948 176 D HN -0.052 nan 8.370 nan 0.000 0.472 177 V N -0.282 119.544 119.914 -0.148 0.000 2.825 177 V HA 0.110 4.231 4.120 0.002 0.000 0.246 177 V C 1.948 177.904 176.094 -0.229 0.000 1.068 177 V CA 1.248 63.452 62.300 -0.160 0.000 1.088 177 V CB 0.005 31.754 31.823 -0.123 0.000 0.733 177 V HN 0.195 nan 8.190 nan 0.000 0.468 178 A N -0.206 122.381 122.820 -0.388 0.000 1.969 178 A HA -0.159 4.162 4.320 0.002 0.000 0.218 178 A C 2.371 179.824 177.584 -0.219 0.000 1.169 178 A CA 1.933 53.702 52.037 -0.446 0.000 0.635 178 A CB -0.484 17.981 19.000 -0.893 0.000 0.810 178 A HN 0.424 nan 8.150 nan 0.000 0.445 179 K N -0.374 119.926 120.400 -0.167 0.000 2.032 179 K HA -0.090 4.231 4.320 0.002 0.000 0.209 179 K C -0.240 176.307 176.600 -0.088 0.000 1.048 179 K CA 1.663 57.890 56.287 -0.100 0.000 0.927 179 K CB -1.751 30.703 32.500 -0.077 0.000 0.712 179 K HN 0.704 nan 8.250 nan 0.000 0.441 180 P HA -0.083 nan 4.420 nan 0.000 0.217 180 P C 1.538 178.761 177.300 -0.128 0.000 1.150 180 P CA 1.145 64.184 63.100 -0.102 0.000 0.832 180 P CB -0.213 31.427 31.700 -0.099 0.000 0.787 181 V N 1.100 120.938 119.914 -0.128 0.000 2.343 181 V HA -0.226 3.895 4.120 0.002 0.000 0.247 181 V C 3.049 179.109 176.094 -0.056 0.000 1.051 181 V CA 2.260 64.480 62.300 -0.133 0.000 1.036 181 V CB -1.520 30.270 31.823 -0.055 0.000 0.654 181 V HN 0.104 nan 8.190 nan 0.000 0.451 182 I N -2.031 118.536 120.570 -0.005 0.000 2.252 182 I HA -0.090 4.081 4.170 0.002 0.000 0.245 182 I C 2.412 178.536 176.117 0.011 0.000 1.102 182 I CA 1.461 62.792 61.300 0.052 0.000 1.385 182 I CB -1.442 36.582 38.000 0.039 0.000 1.064 182 I HN 0.401 nan 8.210 nan 0.000 0.414 183 E N 0.778 120.953 120.200 -0.041 0.000 2.058 183 E HA -0.220 4.131 4.350 0.002 0.000 0.194 183 E C 2.153 178.705 176.600 -0.079 0.000 0.997 183 E CA 1.818 58.185 56.400 -0.054 0.000 0.801 183 E CB -0.690 28.973 29.700 -0.063 0.000 0.746 183 E HN 0.667 nan 8.360 nan 0.000 0.450 184 L N 0.155 121.285 121.223 -0.154 0.000 1.989 184 L HA -0.222 4.119 4.340 0.002 0.000 0.211 184 L C 2.258 179.008 176.870 -0.200 0.000 1.071 184 L CA 1.757 56.451 54.840 -0.244 0.000 0.749 184 L CB -0.672 41.128 42.059 -0.432 0.000 0.890 184 L HN 0.080 nan 8.230 nan 0.000 0.431 185 Y N -0.150 120.134 120.300 -0.027 0.000 2.314 185 Y HA -0.135 4.416 4.550 0.001 0.000 0.293 185 Y C 2.601 178.472 175.900 -0.049 0.000 1.129 185 Y CA 1.276 59.361 58.100 -0.026 0.000 1.201 185 Y CB -0.636 37.818 38.460 -0.010 0.000 0.999 185 Y HN 0.255 nan 8.280 nan 0.000 0.541 186 K N 0.404 120.854 120.400 0.083 0.000 2.057 186 K HA -0.190 4.131 4.320 0.002 0.000 0.207 186 K C 2.281 178.873 176.600 -0.012 0.000 1.049 186 K CA 1.745 58.035 56.287 0.005 0.000 0.931 186 K CB -0.213 32.278 32.500 -0.016 0.000 0.714 186 K HN 0.384 nan 8.250 nan 0.000 0.440 187 S N 0.249 115.940 115.700 -0.015 0.000 2.447 187 S HA -0.083 4.388 4.470 0.002 0.000 0.233 187 S C 1.626 176.221 174.600 -0.008 0.000 1.006 187 S CA 0.595 58.782 58.200 -0.021 0.000 0.957 187 S CB -0.204 62.977 63.200 -0.032 0.000 0.773 187 S HN 0.334 nan 8.310 nan 0.000 0.507 188 R N 0.721 121.230 120.500 0.016 0.000 2.310 188 R HA 0.268 4.609 4.340 0.002 0.000 0.202 188 R C 1.430 177.740 176.300 0.017 0.000 0.933 188 R CA 0.366 56.485 56.100 0.032 0.000 1.054 188 R CB -0.319 30.032 30.300 0.086 0.000 0.985 188 R HN 0.554 nan 8.270 nan 0.000 0.489 189 G N 1.355 110.149 108.800 -0.010 0.000 2.198 189 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 189 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 189 G C 0.575 175.427 174.900 -0.080 0.000 1.025 189 G CA 0.470 45.539 45.100 -0.052 0.000 0.769 189 G HN 0.354 nan 8.290 nan 0.000 0.507 190 V N -3.058 116.820 119.914 -0.059 0.000 3.477 190 V HA 0.723 4.844 4.120 0.002 0.000 0.297 190 V C 0.733 176.741 176.094 -0.143 0.000 1.433 190 V CA 0.356 62.619 62.300 -0.062 0.000 1.052 190 V CB 0.527 32.350 31.823 -0.000 0.000 0.895 190 V HN 0.630 nan 8.190 nan 0.000 0.438 191 L N 2.250 123.338 121.223 -0.225 0.000 2.289 191 L HA 0.632 4.974 4.340 0.002 0.000 0.285 191 L C -0.592 176.012 176.870 -0.444 0.000 1.049 191 L CA 0.078 54.810 54.840 -0.181 0.000 0.804 191 L CB 0.723 42.757 42.059 -0.041 0.000 1.195 191 L HN 0.328 nan 8.230 nan 0.000 0.428 192 H N 4.836 123.879 119.070 -0.045 0.000 2.727 192 H HA 0.358 4.915 4.556 0.002 0.000 0.330 192 H C -1.133 174.031 175.328 -0.274 0.000 0.986 192 H CA -0.638 55.319 56.048 -0.153 0.000 1.251 192 H CB 1.564 31.336 29.762 0.017 0.000 1.493 192 H HN 0.625 nan 8.280 nan 0.000 0.515 193 Q N 2.724 122.266 119.800 -0.430 0.000 2.293 193 Q HA 0.443 4.784 4.340 0.002 0.000 0.261 193 Q C -1.058 174.524 176.000 -0.696 0.000 0.960 193 Q CA -0.607 54.984 55.803 -0.353 0.000 0.882 193 Q CB 1.996 30.626 28.738 -0.179 0.000 1.275 193 Q HN 0.363 nan 8.270 nan 0.000 0.445 194 F N 0.241 120.201 119.950 0.015 0.000 2.529 194 F HA 0.472 5.000 4.527 0.002 0.000 0.320 194 F C 0.020 175.816 175.800 -0.006 0.000 1.118 194 F CA -0.598 57.386 58.000 -0.028 0.000 0.915 194 F CB 2.231 41.222 39.000 -0.015 0.000 1.161 194 F HN 0.351 nan 8.300 nan 0.000 0.445 195 S N 0.704 116.483 115.700 0.132 0.000 2.638 195 S HA 0.980 5.451 4.470 0.002 0.000 0.302 195 S C -0.121 174.533 174.600 0.090 0.000 1.096 195 S CA -0.557 57.697 58.200 0.090 0.000 0.953 195 S CB 2.132 65.360 63.200 0.046 0.000 1.107 195 S HN 1.181 nan 8.310 nan 0.000 0.503 196 G N 0.266 109.111 108.800 0.075 0.000 2.369 196 G HA2 0.260 4.221 3.960 0.002 0.000 0.295 196 G HA3 0.260 4.221 3.960 0.002 0.000 0.295 196 G C 0.033 174.970 174.900 0.062 0.000 1.298 196 G CA 0.096 45.238 45.100 0.070 0.000 0.940 196 G HN 0.947 nan 8.290 nan 0.000 0.536 197 T N -2.684 111.905 114.554 0.059 0.000 2.985 197 T HA 0.415 4.766 4.350 0.002 0.000 0.254 197 T C 0.066 174.800 174.700 0.056 0.000 1.021 197 T CA 0.749 62.878 62.100 0.049 0.000 0.957 197 T CB 0.383 69.275 68.868 0.040 0.000 1.047 197 T HN 0.485 nan 8.240 nan 0.000 0.511 198 E N 1.410 121.651 120.200 0.068 0.000 2.191 198 E HA 0.328 4.679 4.350 0.002 0.000 0.263 198 E C -0.021 176.624 176.600 0.075 0.000 0.881 198 E CA -0.434 56.010 56.400 0.073 0.000 0.757 198 E CB 1.937 31.684 29.700 0.078 0.000 1.147 198 E HN 0.034 nan 8.360 nan 0.000 0.414 199 T N 1.922 116.508 114.554 0.053 0.000 2.746 199 T HA -0.139 4.212 4.350 0.002 0.000 0.267 199 T C 1.467 176.220 174.700 0.088 0.000 1.039 199 T CA 1.062 63.189 62.100 0.045 0.000 1.142 199 T CB -0.001 68.850 68.868 -0.027 0.000 0.866 199 T HN 0.318 nan 8.240 nan 0.000 0.444 200 N N 1.079 119.817 118.700 0.064 0.000 2.137 200 N HA -0.081 4.660 4.740 0.002 0.000 0.190 200 N C 1.740 177.338 175.510 0.147 0.000 1.017 200 N CA 1.121 54.227 53.050 0.092 0.000 0.859 200 N CB -0.098 38.422 38.487 0.055 0.000 1.002 200 N HN 0.492 nan 8.380 nan 0.000 0.428 201 K N -0.204 120.280 120.400 0.139 0.000 2.243 201 K HA 0.146 4.467 4.320 0.002 0.000 0.201 201 K C 1.893 178.643 176.600 0.251 0.000 1.051 201 K CA 0.376 56.765 56.287 0.170 0.000 0.970 201 K CB 0.286 32.874 32.500 0.148 0.000 0.755 201 K HN 0.163 nan 8.250 nan 0.000 0.465 202 I N 0.281 120.970 120.570 0.199 0.000 2.480 202 I HA -0.188 3.983 4.170 0.002 0.000 0.251 202 I C 2.234 178.425 176.117 0.124 0.000 1.124 202 I CA 0.485 61.873 61.300 0.146 0.000 1.444 202 I CB -0.191 37.832 38.000 0.038 0.000 1.098 202 I HN 0.375 nan 8.210 nan 0.000 0.428 203 W N 3.704 124.992 121.300 -0.020 0.000 2.290 203 W HA -0.243 4.418 4.660 0.002 0.000 0.323 203 W C -0.901 175.620 176.519 0.003 0.000 1.260 203 W CA 2.083 59.408 57.345 -0.033 0.000 1.266 203 W CB -1.642 27.791 29.460 -0.044 0.000 1.149 203 W HN 0.077 nan 8.180 nan 0.000 0.482 204 P HA -0.223 nan 4.420 nan 0.000 0.216 204 P C 1.026 178.078 177.300 -0.414 0.000 1.150 204 P CA 2.283 65.112 63.100 -0.451 0.000 0.843 204 P CB -0.605 30.867 31.700 -0.380 0.000 0.787 205 Y N -1.299 118.850 120.300 -0.252 0.000 2.200 205 Y HA -0.127 4.424 4.550 0.002 0.000 0.290 205 Y C 2.406 178.126 175.900 -0.301 0.000 1.137 205 Y CA 0.769 58.749 58.100 -0.199 0.000 1.163 205 Y CB -1.391 36.963 38.460 -0.177 0.000 0.988 205 Y HN -0.242 nan 8.280 nan 0.000 0.518 206 V N -0.845 118.878 119.914 -0.318 0.000 2.358 206 V HA -0.309 3.812 4.120 0.002 0.000 0.246 206 V C 2.016 177.960 176.094 -0.249 0.000 1.047 206 V CA 1.843 63.996 62.300 -0.245 0.000 1.035 206 V CB -0.947 30.780 31.823 -0.161 0.000 0.658 206 V HN 0.449 nan 8.190 nan 0.000 0.452 207 Y N 1.748 121.557 120.300 -0.818 0.000 2.069 207 Y HA -0.349 4.202 4.550 0.003 0.000 0.278 207 Y C 2.670 178.483 175.900 -0.146 0.000 1.175 207 Y CA 2.561 60.275 58.100 -0.642 0.000 1.134 207 Y CB -0.715 37.191 38.460 -0.923 0.000 0.965 207 Y HN 0.235 nan 8.280 nan 0.000 0.498 208 T N 1.315 115.801 114.554 -0.113 0.000 2.720 208 T HA -0.218 4.133 4.350 0.002 0.000 0.268 208 T C 1.995 176.600 174.700 -0.159 0.000 1.037 208 T CA 1.844 63.890 62.100 -0.090 0.000 1.144 208 T CB -0.565 68.289 68.868 -0.024 0.000 0.864 208 T HN 0.337 nan 8.240 nan 0.000 0.444 209 L N -0.567 120.557 121.223 -0.165 0.000 2.046 209 L HA -0.037 4.304 4.340 0.002 0.000 0.208 209 L C 2.269 178.902 176.870 -0.397 0.000 1.077 209 L CA 1.353 56.027 54.840 -0.277 0.000 0.747 209 L CB -0.512 41.346 42.059 -0.334 0.000 0.896 209 L HN 0.217 nan 8.230 nan 0.000 0.432 210 F N -0.002 119.667 119.950 -0.469 0.000 2.206 210 F HA -0.181 4.348 4.527 0.003 0.000 0.298 210 F C 2.925 178.317 175.800 -0.680 0.000 1.090 210 F CA 1.401 58.971 58.000 -0.716 0.000 1.323 210 F CB -0.607 37.701 39.000 -1.153 0.000 1.028 210 F HN 0.118 nan 8.300 nan 0.000 0.492 211 S N -0.274 115.234 115.700 -0.321 0.000 2.447 211 S HA -0.158 4.313 4.470 0.002 0.000 0.233 211 S C 1.693 176.231 174.600 -0.103 0.000 1.006 211 S CA 1.104 59.242 58.200 -0.102 0.000 0.957 211 S CB -0.593 62.495 63.200 -0.187 0.000 0.773 211 S HN 0.314 nan 8.310 nan 0.000 0.507 212 N N 1.698 120.303 118.700 -0.158 0.000 2.381 212 N HA 0.053 4.795 4.740 0.002 0.000 0.182 212 N C 1.411 176.840 175.510 -0.134 0.000 1.025 212 N CA 0.897 53.871 53.050 -0.126 0.000 0.888 212 N CB -0.075 38.329 38.487 -0.139 0.000 0.965 212 N HN 0.453 nan 8.380 nan 0.000 0.438 213 K N 0.044 120.327 120.400 -0.195 0.000 2.387 213 K HA 0.294 4.616 4.320 0.002 0.000 0.197 213 K C 0.871 177.375 176.600 -0.160 0.000 1.127 213 K CA 0.254 56.423 56.287 -0.196 0.000 0.950 213 K CB 1.199 33.518 32.500 -0.301 0.000 1.017 213 K HN 0.238 nan 8.250 nan 0.000 0.519 214 I N -1.310 119.164 120.570 -0.160 0.000 2.802 214 I HA 0.326 4.497 4.170 0.002 0.000 0.298 214 I C -0.802 175.380 176.117 0.108 0.000 1.176 214 I CA -0.987 60.268 61.300 -0.076 0.000 1.025 214 I CB 2.143 40.034 38.000 -0.182 0.000 1.243 214 I HN -0.291 nan 8.210 nan 0.000 0.424 215 T N 5.143 119.782 114.554 0.141 0.000 2.834 215 T HA 0.250 4.601 4.350 0.002 0.000 0.298 215 T C -2.252 172.589 174.700 0.235 0.000 0.966 215 T CA -0.549 61.648 62.100 0.163 0.000 1.141 215 T CB -0.062 68.866 68.868 0.099 0.000 0.905 215 T HN 0.479 nan 8.240 nan 0.000 0.535 216 P HA 0.204 nan 4.420 nan 0.000 0.269 216 P C -0.153 177.107 177.300 -0.068 0.000 1.209 216 P CA -0.342 62.657 63.100 -0.169 0.000 0.776 216 P CB 0.581 32.222 31.700 -0.098 0.000 0.876 217 I N 2.329 122.827 120.570 -0.120 0.000 2.529 217 I HA 0.096 4.267 4.170 0.002 0.000 0.284 217 I C 1.082 177.180 176.117 -0.032 0.000 1.082 217 I CA 0.272 61.547 61.300 -0.042 0.000 1.406 217 I CB 0.155 38.133 38.000 -0.037 0.000 1.405 217 I HN 0.264 nan 8.210 nan 0.000 0.548 218 Q N 3.669 123.468 119.800 -0.002 0.000 2.433 218 Q HA 0.415 4.756 4.340 0.002 0.000 0.279 218 Q C -0.600 175.410 176.000 0.015 0.000 1.105 218 Q CA -0.897 54.910 55.803 0.006 0.000 0.815 218 Q CB 2.383 31.134 28.738 0.021 0.000 1.403 218 Q HN 0.782 nan 8.270 nan 0.000 0.435 219 S N -0.014 115.696 115.700 0.017 0.000 2.614 219 S HA 0.132 4.603 4.470 0.002 0.000 0.265 219 S C 0.905 175.534 174.600 0.048 0.000 1.303 219 S CA -0.521 57.693 58.200 0.023 0.000 1.000 219 S CB 1.279 64.487 63.200 0.013 0.000 0.935 219 S HN 0.764 nan 8.310 nan 0.000 0.551 220 K N 0.675 121.106 120.400 0.051 0.000 2.044 220 K HA -0.167 4.154 4.320 0.002 0.000 0.210 220 K C 1.332 178.018 176.600 0.142 0.000 1.049 220 K CA 2.018 58.351 56.287 0.077 0.000 0.927 220 K CB -0.321 32.215 32.500 0.060 0.000 0.713 220 K HN 0.783 nan 8.250 nan 0.000 0.443 221 E N -0.803 119.458 120.200 0.102 0.000 2.476 221 E HA 0.075 4.426 4.350 0.002 0.000 0.191 221 E C 0.848 177.463 176.600 0.025 0.000 1.064 221 E CA 0.190 56.640 56.400 0.083 0.000 0.866 221 E CB 0.551 30.253 29.700 0.004 0.000 0.952 221 E HN 0.382 nan 8.360 nan 0.000 0.492 222 A N -0.200 122.663 122.820 0.072 0.000 2.208 222 A HA 0.080 4.401 4.320 0.002 0.000 0.209 222 A C -0.031 177.655 177.584 0.169 0.000 1.161 222 A CA 0.141 52.214 52.037 0.060 0.000 0.782 222 A CB -0.420 18.605 19.000 0.042 0.000 0.816 222 A HN 0.404 nan 8.150 nan 0.000 0.477 223 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 223 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 223 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 223 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758