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 1nbi_1_C DATA FIRST_RESID 18 DATA SEQUENCE PDQYADGEAA RVWQLYIGDT RSRTAEYKAW LLGLLRQHGC HRVLDVACGT DATA SEQUENCE GVDSIMLVEE GFSVTSVDAS DKMLKYALKE RWNRRKEPAF DKWVIEEANW DATA SEQUENCE LTLDKDVPAG DGFDAVICLG NSFAHLPDSK GDQSEHRLAL KNIASMVRPG DATA SEQUENCE GLLVIDHKNY DYILSTGCAP PGKNIYYKSD LTKDITTSVL TVNNKAHMVT DATA SEQUENCE LDYTVQVPGA GRDGAPGFSK FRLSYYPHCL ASFTELVQEA FGGRCQHSVL DATA SEQUENCE GDFKPYRPGQ AYVPCYFIHV LKKTG 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.303 177.300 0.005 0.000 1.155 18 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 18 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 19 D N 0.754 121.158 120.400 0.007 0.000 2.352 19 D HA 0.110 4.749 4.640 -0.002 0.000 0.245 19 D C 0.844 177.174 176.300 0.050 0.000 1.224 19 D CA 0.077 54.103 54.000 0.042 0.000 0.879 19 D CB 0.904 41.718 40.800 0.023 0.000 1.057 19 D HN 0.225 nan 8.370 nan 0.000 0.491 20 Q N 2.294 122.128 119.800 0.058 0.000 2.443 20 Q HA -0.177 4.162 4.340 -0.002 0.000 0.213 20 Q C 0.288 176.094 176.000 -0.324 0.000 0.982 20 Q CA 1.170 56.891 55.803 -0.136 0.000 0.894 20 Q CB 0.027 28.627 28.738 -0.230 0.000 0.947 20 Q HN 0.684 nan 8.270 nan 0.000 0.480 21 Y N -2.143 118.122 120.300 -0.058 0.000 2.507 21 Y HA 0.342 4.891 4.550 -0.001 0.000 0.254 21 Y C 1.681 177.531 175.900 -0.083 0.000 1.171 21 Y CA -0.055 57.988 58.100 -0.094 0.000 1.238 21 Y CB -0.106 38.259 38.460 -0.158 0.000 1.148 21 Y HN 0.049 nan 8.280 nan 0.000 0.525 22 A N 0.934 123.781 122.820 0.046 0.000 1.917 22 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 22 A C 2.039 179.624 177.584 0.001 0.000 1.182 22 A CA 2.236 54.279 52.037 0.011 0.000 0.633 22 A CB -0.635 18.364 19.000 -0.002 0.000 0.819 22 A HN 0.563 nan 8.150 nan 0.000 0.448 23 D N -1.391 119.007 120.400 -0.003 0.000 2.348 23 D HA 0.098 4.737 4.640 -0.002 0.000 0.216 23 D C 1.220 177.527 176.300 0.012 0.000 0.970 23 D CA 1.037 55.040 54.000 0.004 0.000 0.889 23 D CB -0.813 39.993 40.800 0.010 0.000 0.912 23 D HN 0.903 nan 8.370 nan 0.000 0.524 24 G N 1.193 109.999 108.800 0.010 0.000 2.249 24 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.273 24 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.273 24 G C 0.755 175.676 174.900 0.034 0.000 1.036 24 G CA 0.430 45.548 45.100 0.030 0.000 0.824 24 G HN 0.322 nan 8.290 nan 0.000 0.504 25 E N -0.644 119.546 120.200 -0.016 0.000 2.190 25 E HA 0.185 4.534 4.350 -0.002 0.000 0.191 25 E C 2.762 179.241 176.600 -0.203 0.000 0.978 25 E CA 1.010 57.402 56.400 -0.013 0.000 0.839 25 E CB -0.268 29.475 29.700 0.072 0.000 0.787 25 E HN 0.700 nan 8.360 nan 0.000 0.473 26 A N 1.505 124.073 122.820 -0.421 0.000 1.873 26 A HA -0.053 4.266 4.320 -0.002 0.000 0.215 26 A C 2.394 180.039 177.584 0.101 0.000 1.186 26 A CA 1.944 53.610 52.037 -0.619 0.000 0.616 26 A CB -0.602 18.115 19.000 -0.471 0.000 0.823 26 A HN 0.244 nan 8.150 nan 0.000 0.442 27 A N 0.447 123.364 122.820 0.162 0.000 1.858 27 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 27 A C 2.203 179.961 177.584 0.290 0.000 1.190 27 A CA 2.168 54.364 52.037 0.265 0.000 0.617 27 A CB -0.616 18.555 19.000 0.285 0.000 0.827 27 A HN 0.647 nan 8.150 nan 0.000 0.443 28 R N 0.155 120.800 120.500 0.241 0.000 2.154 28 R HA -0.162 4.177 4.340 -0.002 0.000 0.248 28 R C 1.285 177.654 176.300 0.116 0.000 1.155 28 R CA 2.569 58.770 56.100 0.170 0.000 0.979 28 R CB -0.573 29.820 30.300 0.155 0.000 0.869 28 R HN 0.662 nan 8.270 nan 0.000 0.452 29 V N -4.161 115.849 119.914 0.160 0.000 3.432 29 V HA 0.150 4.269 4.120 -0.002 0.000 0.298 29 V C 1.755 177.994 176.094 0.242 0.000 1.464 29 V CA -0.567 61.844 62.300 0.184 0.000 1.046 29 V CB -0.585 31.374 31.823 0.228 0.000 0.887 29 V HN 0.376 nan 8.190 nan 0.000 0.441 30 W N 2.843 124.169 121.300 0.042 0.000 2.305 30 W HA -0.278 4.381 4.660 -0.002 0.000 0.308 30 W C 2.449 179.084 176.519 0.194 0.000 1.226 30 W CA 3.264 60.669 57.345 0.099 0.000 1.253 30 W CB -0.130 29.364 29.460 0.057 0.000 1.146 30 W HN 0.592 nan 8.180 nan 0.000 0.507 31 Q N -0.146 119.840 119.800 0.310 0.000 2.133 31 Q HA -0.252 4.087 4.340 -0.002 0.000 0.208 31 Q C 2.079 178.171 176.000 0.154 0.000 0.991 31 Q CA 1.756 57.679 55.803 0.201 0.000 0.867 31 Q CB -1.422 27.375 28.738 0.099 0.000 0.911 31 Q HN 0.321 nan 8.270 nan 0.000 0.417 32 L N -0.482 120.828 121.223 0.146 0.000 2.095 32 L HA -0.061 4.278 4.340 -0.002 0.000 0.204 32 L C 2.478 179.413 176.870 0.109 0.000 1.080 32 L CA 1.277 56.187 54.840 0.116 0.000 0.759 32 L CB -1.058 41.074 42.059 0.121 0.000 0.914 32 L HN 0.154 nan 8.230 nan 0.000 0.439 33 Y N 0.207 120.494 120.300 -0.022 0.000 2.151 33 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 33 Y C 2.409 178.270 175.900 -0.065 0.000 1.166 33 Y CA 1.700 59.727 58.100 -0.122 0.000 1.163 33 Y CB -0.137 38.094 38.460 -0.382 0.000 0.974 33 Y HN 0.081 nan 8.280 nan 0.000 0.511 34 I N -0.624 120.040 120.570 0.157 0.000 2.286 34 I HA -0.055 4.114 4.170 -0.002 0.000 0.245 34 I C 1.641 177.818 176.117 0.100 0.000 1.104 34 I CA 1.185 62.629 61.300 0.240 0.000 1.397 34 I CB -0.828 37.324 38.000 0.254 0.000 1.072 34 I HN 0.536 nan 8.210 nan 0.000 0.417 35 G N 0.596 109.442 108.800 0.076 0.000 2.445 35 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.212 35 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.212 35 G C -0.701 174.225 174.900 0.044 0.000 1.217 35 G CA -0.282 44.842 45.100 0.041 0.000 1.002 35 G HN 0.240 nan 8.290 nan 0.000 0.574 36 D N 1.213 121.626 120.400 0.021 0.000 2.344 36 D HA 0.470 5.109 4.640 -0.002 0.000 0.253 36 D C 2.131 178.437 176.300 0.010 0.000 1.255 36 D CA 1.158 55.168 54.000 0.016 0.000 0.894 36 D CB 0.709 41.509 40.800 0.001 0.000 1.067 36 D HN 0.734 nan 8.370 nan 0.000 0.492 37 T N 1.447 116.017 114.554 0.026 0.000 2.721 37 T HA -0.311 4.038 4.350 -0.002 0.000 0.268 37 T C 1.910 176.595 174.700 -0.026 0.000 1.038 37 T CA 0.911 63.022 62.100 0.018 0.000 1.145 37 T CB -0.038 68.853 68.868 0.039 0.000 0.858 37 T HN 0.228 nan 8.240 nan 0.000 0.459 38 R N 2.135 122.622 120.500 -0.022 0.000 2.113 38 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 38 R C 3.177 179.438 176.300 -0.066 0.000 1.129 38 R CA 2.053 58.129 56.100 -0.040 0.000 0.915 38 R CB -1.391 28.894 30.300 -0.025 0.000 0.837 38 R HN 0.724 nan 8.270 nan 0.000 0.430 39 S N 0.489 116.157 115.700 -0.053 0.000 2.399 39 S HA -0.214 4.255 4.470 -0.002 0.000 0.231 39 S C 2.061 176.604 174.600 -0.095 0.000 1.022 39 S CA 1.268 59.428 58.200 -0.066 0.000 0.983 39 S CB -0.259 62.914 63.200 -0.045 0.000 0.803 39 S HN 0.321 nan 8.310 nan 0.000 0.480 40 R N 1.242 121.694 120.500 -0.081 0.000 2.088 40 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 40 R C 2.312 178.474 176.300 -0.230 0.000 1.136 40 R CA 2.463 58.508 56.100 -0.091 0.000 0.926 40 R CB -1.463 28.820 30.300 -0.029 0.000 0.837 40 R HN 0.359 nan 8.270 nan 0.000 0.429 41 T N 0.261 114.666 114.554 -0.248 0.000 2.951 41 T HA 0.067 4.416 4.350 -0.002 0.000 0.268 41 T C 1.637 176.115 174.700 -0.370 0.000 1.073 41 T CA 0.889 62.748 62.100 -0.402 0.000 1.134 41 T CB -0.394 68.333 68.868 -0.235 0.000 0.884 41 T HN 0.504 nan 8.240 nan 0.000 0.479 42 A N 1.366 124.049 122.820 -0.228 0.000 1.909 42 A HA -0.163 4.156 4.320 -0.002 0.000 0.221 42 A C 1.338 178.796 177.584 -0.210 0.000 1.223 42 A CA 1.455 53.390 52.037 -0.170 0.000 0.658 42 A CB -0.266 18.664 19.000 -0.116 0.000 0.831 42 A HN 0.381 nan 8.150 nan 0.000 0.462 43 E N -1.243 118.796 120.200 -0.267 0.000 2.283 43 E HA 0.320 4.669 4.350 -0.002 0.000 0.267 43 E C 0.568 176.870 176.600 -0.497 0.000 1.045 43 E CA -0.355 55.884 56.400 -0.269 0.000 0.884 43 E CB 0.393 30.009 29.700 -0.141 0.000 1.106 43 E HN 0.532 nan 8.360 nan 0.000 0.408 44 Y N 0.419 120.469 120.300 -0.416 0.000 2.853 44 Y HA -0.239 4.310 4.550 -0.002 0.000 0.274 44 Y C 1.558 177.378 175.900 -0.133 0.000 1.168 44 Y CA 0.996 58.766 58.100 -0.550 0.000 1.620 44 Y CB -0.563 37.021 38.460 -1.460 0.000 0.958 44 Y HN 0.351 nan 8.280 nan 0.000 0.629 45 K N 1.003 121.222 120.400 -0.302 0.000 2.211 45 K HA -0.117 4.202 4.320 -0.002 0.000 0.203 45 K C 2.038 178.614 176.600 -0.041 0.000 1.050 45 K CA 0.993 57.175 56.287 -0.175 0.000 0.945 45 K CB -0.225 32.144 32.500 -0.218 0.000 0.732 45 K HN 0.518 nan 8.250 nan 0.000 0.451 46 A N 0.788 123.591 122.820 -0.029 0.000 1.843 46 A HA -0.129 4.190 4.320 -0.002 0.000 0.213 46 A C 1.913 179.534 177.584 0.060 0.000 1.202 46 A CA 0.970 53.013 52.037 0.010 0.000 0.607 46 A CB -1.134 17.868 19.000 0.003 0.000 0.847 46 A HN 0.634 nan 8.150 nan 0.000 0.445 47 W N 0.684 121.916 121.300 -0.112 0.000 2.311 47 W HA -0.262 4.398 4.660 -0.001 0.000 0.326 47 W C 1.754 178.256 176.519 -0.028 0.000 1.239 47 W CA 2.318 59.611 57.345 -0.087 0.000 1.258 47 W CB -0.677 28.643 29.460 -0.233 0.000 1.165 47 W HN 0.281 nan 8.180 nan 0.000 0.466 48 L N 0.893 122.184 121.223 0.113 0.000 1.956 48 L HA -0.269 4.070 4.340 -0.002 0.000 0.216 48 L C 2.501 179.239 176.870 -0.221 0.000 1.073 48 L CA 2.051 56.769 54.840 -0.205 0.000 0.762 48 L CB -1.735 40.467 42.059 0.238 0.000 0.889 48 L HN 0.165 nan 8.230 nan 0.000 0.433 49 L N -0.298 120.885 121.223 -0.067 0.000 2.089 49 L HA -0.230 4.109 4.340 -0.002 0.000 0.213 49 L C 2.476 179.345 176.870 -0.002 0.000 1.079 49 L CA 2.123 56.969 54.840 0.010 0.000 0.758 49 L CB -2.181 39.910 42.059 0.053 0.000 0.891 49 L HN 0.547 nan 8.230 nan 0.000 0.433 50 G N -0.805 107.945 108.800 -0.083 0.000 2.402 50 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 50 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 50 G C 1.635 176.461 174.900 -0.124 0.000 1.162 50 G CA 0.587 45.636 45.100 -0.085 0.000 0.777 50 G HN 0.327 nan 8.290 nan 0.000 0.539 51 L N 0.694 121.735 121.223 -0.304 0.000 2.093 51 L HA 0.145 4.484 4.340 -0.002 0.000 0.208 51 L C 2.638 179.429 176.870 -0.133 0.000 1.085 51 L CA 1.309 55.972 54.840 -0.294 0.000 0.755 51 L CB -0.462 41.200 42.059 -0.662 0.000 0.904 51 L HN 0.228 nan 8.230 nan 0.000 0.435 52 L N -1.077 120.074 121.223 -0.120 0.000 2.056 52 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 52 L C 2.701 179.642 176.870 0.119 0.000 1.078 52 L CA 1.181 56.026 54.840 0.009 0.000 0.749 52 L CB -0.697 41.420 42.059 0.098 0.000 0.901 52 L HN 0.171 nan 8.230 nan 0.000 0.433 53 R N 0.177 120.745 120.500 0.113 0.000 2.081 53 R HA -0.218 4.121 4.340 -0.002 0.000 0.235 53 R C 2.320 178.655 176.300 0.058 0.000 1.131 53 R CA 1.546 57.690 56.100 0.073 0.000 0.960 53 R CB -0.402 29.924 30.300 0.043 0.000 0.856 53 R HN 0.374 nan 8.270 nan 0.000 0.436 54 Q N 0.306 120.153 119.800 0.078 0.000 2.197 54 Q HA -0.204 4.135 4.340 -0.002 0.000 0.207 54 Q C 0.734 176.722 176.000 -0.019 0.000 0.984 54 Q CA 1.745 57.569 55.803 0.035 0.000 0.869 54 Q CB 0.059 28.835 28.738 0.064 0.000 0.906 54 Q HN 0.498 nan 8.270 nan 0.000 0.426 55 H N -1.532 117.519 119.070 -0.033 0.000 2.549 55 H HA 0.341 4.896 4.556 -0.001 0.000 0.279 55 H C 0.434 175.757 175.328 -0.008 0.000 1.018 55 H CA 0.407 56.441 56.048 -0.023 0.000 1.175 55 H CB 0.756 30.503 29.762 -0.026 0.000 1.485 55 H HN 0.375 nan 8.280 nan 0.000 0.543 56 G N 1.056 109.915 108.800 0.098 0.000 2.350 56 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.298 56 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.298 56 G C -0.218 174.736 174.900 0.089 0.000 1.037 56 G CA 0.255 45.386 45.100 0.051 0.000 1.074 56 G HN 0.470 nan 8.290 nan 0.000 0.511 57 C N 0.563 119.944 119.300 0.135 0.000 2.281 57 C HA 0.506 4.965 4.460 -0.002 0.000 0.336 57 C C 1.471 176.611 174.990 0.249 0.000 1.217 57 C CA -0.500 58.623 59.018 0.174 0.000 1.730 57 C CB 0.197 28.029 27.740 0.153 0.000 2.338 57 C HN 0.683 nan 8.230 nan 0.000 0.521 58 H N 1.652 120.772 119.070 0.083 0.000 2.430 58 H HA 0.220 4.775 4.556 -0.001 0.000 0.297 58 H C 0.874 176.293 175.328 0.152 0.000 1.016 58 H CA 0.070 56.147 56.048 0.049 0.000 1.294 58 H CB 0.321 30.064 29.762 -0.031 0.000 1.465 58 H HN 0.509 nan 8.280 nan 0.000 0.547 59 R N 2.119 122.708 120.500 0.147 0.000 2.220 59 R HA 0.257 4.596 4.340 -0.002 0.000 0.340 59 R C -1.176 175.284 176.300 0.266 0.000 1.076 59 R CA -0.244 55.942 56.100 0.143 0.000 0.920 59 R CB 0.898 31.270 30.300 0.121 0.000 1.062 59 R HN 0.010 nan 8.270 nan 0.000 0.469 60 V N 5.227 125.268 119.914 0.212 0.000 2.715 60 V HA 0.425 4.544 4.120 -0.002 0.000 0.310 60 V C -0.641 175.456 176.094 0.005 0.000 1.054 60 V CA -0.992 61.378 62.300 0.117 0.000 0.928 60 V CB 2.006 33.834 31.823 0.008 0.000 1.007 60 V HN 0.524 nan 8.190 nan 0.000 0.437 61 L N 2.990 124.054 121.223 -0.265 0.000 2.349 61 L HA 0.681 5.020 4.340 -0.002 0.000 0.278 61 L C -0.863 175.847 176.870 -0.267 0.000 0.996 61 L CA -0.033 54.505 54.840 -0.502 0.000 0.825 61 L CB 1.698 42.874 42.059 -1.471 0.000 1.243 61 L HN 0.665 nan 8.230 nan 0.000 0.412 62 D N 3.660 123.983 120.400 -0.129 0.000 2.467 62 D HA 0.172 4.811 4.640 -0.002 0.000 0.220 62 D C 1.004 177.301 176.300 -0.003 0.000 1.103 62 D CA -0.250 53.719 54.000 -0.051 0.000 0.886 62 D CB 1.291 42.093 40.800 0.003 0.000 1.025 62 D HN 0.437 nan 8.370 nan 0.000 0.514 63 V N 1.839 121.757 119.914 0.007 0.000 3.444 63 V HA 0.248 4.367 4.120 -0.002 0.000 0.271 63 V C 1.136 177.413 176.094 0.305 0.000 1.188 63 V CA 1.003 63.393 62.300 0.149 0.000 1.168 63 V CB -0.635 31.279 31.823 0.151 0.000 0.810 63 V HN 0.494 nan 8.190 nan 0.000 0.500 64 A N -1.340 121.588 122.820 0.180 0.000 2.705 64 A HA 0.336 4.655 4.320 -0.002 0.000 0.294 64 A C 1.485 179.108 177.584 0.065 0.000 1.039 64 A CA 0.398 52.540 52.037 0.175 0.000 1.005 64 A CB -0.521 18.594 19.000 0.191 0.000 1.192 64 A HN 0.495 nan 8.150 nan 0.000 0.513 65 C N -0.372 118.961 119.300 0.054 0.000 2.353 65 C HA 0.010 4.469 4.460 -0.002 0.000 0.272 65 C C 2.400 177.403 174.990 0.021 0.000 1.165 65 C CA 2.347 61.404 59.018 0.064 0.000 1.786 65 C CB -1.276 26.506 27.740 0.070 0.000 2.071 65 C HN 1.918 nan 8.230 nan 0.000 0.451 66 G N -0.595 108.150 108.800 -0.091 0.000 2.611 66 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.301 66 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.301 66 G C 1.018 175.845 174.900 -0.122 0.000 1.233 66 G CA 1.967 46.940 45.100 -0.211 0.000 0.993 66 G HN 1.319 nan 8.290 nan 0.000 0.553 67 T N -0.724 113.779 114.554 -0.085 0.000 3.007 67 T HA 0.333 4.682 4.350 -0.002 0.000 0.270 67 T C 2.529 177.335 174.700 0.178 0.000 1.107 67 T CA 1.986 64.132 62.100 0.076 0.000 1.118 67 T CB -0.143 68.816 68.868 0.151 0.000 0.889 67 T HN 2.751 nan 8.240 nan 0.000 0.506 68 G N -0.024 108.888 108.800 0.187 0.000 2.184 68 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.206 68 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.206 68 G C 0.875 175.924 174.900 0.247 0.000 0.995 68 G CA 0.083 45.371 45.100 0.313 0.000 0.651 68 G HN 0.413 nan 8.290 nan 0.000 0.511 69 V N 1.229 121.265 119.914 0.202 0.000 2.225 69 V HA -0.308 3.811 4.120 -0.002 0.000 0.252 69 V C 2.590 178.734 176.094 0.084 0.000 1.055 69 V CA 3.022 65.416 62.300 0.157 0.000 1.032 69 V CB -0.472 31.463 31.823 0.187 0.000 0.655 69 V HN 0.456 nan 8.190 nan 0.000 0.458 70 D N -0.908 119.544 120.400 0.085 0.000 2.144 70 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 70 D C 2.436 178.695 176.300 -0.068 0.000 0.984 70 D CA 1.629 55.653 54.000 0.038 0.000 0.834 70 D CB -0.261 40.588 40.800 0.081 0.000 0.955 70 D HN 0.382 nan 8.370 nan 0.000 0.465 71 S N -0.471 115.199 115.700 -0.050 0.000 2.368 71 S HA -0.063 4.406 4.470 -0.002 0.000 0.224 71 S C 2.105 176.389 174.600 -0.527 0.000 1.029 71 S CA 0.394 58.482 58.200 -0.187 0.000 0.988 71 S CB -0.138 63.114 63.200 0.086 0.000 0.838 71 S HN 0.182 nan 8.310 nan 0.000 0.462 72 I N 1.352 121.672 120.570 -0.416 0.000 2.163 72 I HA -0.251 3.919 4.170 -0.002 0.000 0.243 72 I C 2.569 178.465 176.117 -0.368 0.000 1.085 72 I CA 1.498 62.488 61.300 -0.516 0.000 1.347 72 I CB -0.329 37.665 38.000 -0.010 0.000 1.044 72 I HN 0.414 nan 8.210 nan 0.000 0.408 73 M N 0.842 120.316 119.600 -0.211 0.000 2.180 73 M HA -0.284 4.195 4.480 -0.002 0.000 0.260 73 M C 2.456 178.619 176.300 -0.229 0.000 1.071 73 M CA 2.184 57.387 55.300 -0.162 0.000 1.096 73 M CB -0.416 32.105 32.600 -0.131 0.000 1.276 73 M HN 0.181 nan 8.290 nan 0.000 0.426 74 L N -0.269 120.735 121.223 -0.365 0.000 2.064 74 L HA -0.297 4.042 4.340 -0.002 0.000 0.216 74 L C 2.502 179.242 176.870 -0.216 0.000 1.077 74 L CA 1.663 56.162 54.840 -0.569 0.000 0.766 74 L CB -1.387 40.177 42.059 -0.824 0.000 0.890 74 L HN 0.306 nan 8.230 nan 0.000 0.435 75 V N 0.069 119.735 119.914 -0.414 0.000 2.220 75 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 75 V C 2.471 178.432 176.094 -0.222 0.000 1.049 75 V CA 2.123 64.139 62.300 -0.473 0.000 1.003 75 V CB -0.408 30.762 31.823 -1.089 0.000 0.634 75 V HN 0.466 nan 8.190 nan 0.000 0.444 76 E N -0.588 119.508 120.200 -0.174 0.000 2.219 76 E HA -0.209 4.140 4.350 -0.002 0.000 0.198 76 E C 1.560 178.193 176.600 0.054 0.000 0.998 76 E CA 0.915 57.324 56.400 0.014 0.000 0.818 76 E CB -0.030 29.705 29.700 0.059 0.000 0.741 76 E HN 0.494 nan 8.360 nan 0.000 0.477 77 E N -0.182 120.074 120.200 0.093 0.000 2.368 77 E HA 0.073 4.422 4.350 -0.002 0.000 0.188 77 E C 0.212 176.975 176.600 0.271 0.000 1.061 77 E CA 0.144 56.673 56.400 0.215 0.000 0.933 77 E CB 0.207 30.099 29.700 0.321 0.000 1.091 77 E HN 0.309 nan 8.360 nan 0.000 0.458 78 G N 1.479 110.368 108.800 0.148 0.000 2.367 78 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.295 78 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.295 78 G C -0.321 174.572 174.900 -0.011 0.000 1.019 78 G CA 0.198 45.330 45.100 0.055 0.000 1.224 78 G HN 0.152 nan 8.290 nan 0.000 0.510 79 F N -0.576 119.299 119.950 -0.126 0.000 2.594 79 F HA 0.742 5.268 4.527 -0.001 0.000 0.335 79 F C 0.794 176.387 175.800 -0.345 0.000 1.058 79 F CA -0.824 57.048 58.000 -0.213 0.000 0.981 79 F CB 2.161 41.055 39.000 -0.177 0.000 1.289 79 F HN 0.118 nan 8.300 nan 0.000 0.490 80 S N 1.967 117.467 115.700 -0.333 0.000 2.695 80 S HA 0.490 4.959 4.470 -0.002 0.000 0.275 80 S C -1.182 173.388 174.600 -0.049 0.000 1.203 80 S CA -0.463 57.587 58.200 -0.250 0.000 1.061 80 S CB -0.214 62.760 63.200 -0.376 0.000 1.152 80 S HN 0.545 nan 8.310 nan 0.000 0.495 81 V N 4.896 124.790 119.914 -0.034 0.000 2.513 81 V HA 0.867 4.986 4.120 -0.002 0.000 0.299 81 V C -0.208 175.973 176.094 0.145 0.000 1.035 81 V CA -0.161 62.140 62.300 0.002 0.000 0.889 81 V CB 1.822 33.543 31.823 -0.170 0.000 0.988 81 V HN 0.787 nan 8.190 nan 0.000 0.440 82 T N 4.081 118.743 114.554 0.181 0.000 2.809 82 T HA 0.702 5.051 4.350 -0.002 0.000 0.284 82 T C -0.513 174.279 174.700 0.154 0.000 0.992 82 T CA -0.224 62.014 62.100 0.229 0.000 0.957 82 T CB 1.055 70.082 68.868 0.265 0.000 0.942 82 T HN 1.041 nan 8.240 nan 0.000 0.439 83 S N 3.421 119.254 115.700 0.221 0.000 2.500 83 S HA 0.794 5.264 4.470 -0.002 0.000 0.301 83 S C -0.099 174.538 174.600 0.063 0.000 1.092 83 S CA -0.818 57.474 58.200 0.154 0.000 1.030 83 S CB 1.431 64.821 63.200 0.317 0.000 1.031 83 S HN 1.278 nan 8.310 nan 0.000 0.483 84 V N -0.965 118.967 119.914 0.030 0.000 2.914 84 V HA 0.856 4.975 4.120 -0.002 0.000 0.314 84 V C -1.180 174.908 176.094 -0.010 0.000 1.084 84 V CA -0.628 61.672 62.300 -0.000 0.000 0.963 84 V CB 2.060 33.889 31.823 0.009 0.000 1.025 84 V HN 0.955 nan 8.190 nan 0.000 0.432 85 D N 1.416 121.773 120.400 -0.071 0.000 2.609 85 D HA 0.624 5.263 4.640 -0.002 0.000 0.239 85 D C 0.366 176.549 176.300 -0.194 0.000 1.229 85 D CA 0.084 54.004 54.000 -0.134 0.000 0.808 85 D CB 2.748 43.452 40.800 -0.159 0.000 1.448 85 D HN 0.833 nan 8.370 nan 0.000 0.433 86 A N 1.307 123.956 122.820 -0.284 0.000 2.081 86 A HA 0.102 4.421 4.320 -0.002 0.000 0.214 86 A C 0.995 178.439 177.584 -0.234 0.000 1.158 86 A CA 0.496 52.370 52.037 -0.271 0.000 0.724 86 A CB 0.150 18.936 19.000 -0.357 0.000 0.826 86 A HN 0.239 nan 8.150 nan 0.000 0.463 87 S N 0.763 116.298 115.700 -0.275 0.000 2.420 87 S HA 0.315 4.784 4.470 -0.002 0.000 0.313 87 S C 0.719 175.175 174.600 -0.241 0.000 1.079 87 S CA -0.183 57.863 58.200 -0.256 0.000 1.104 87 S CB 0.455 63.445 63.200 -0.351 0.000 0.969 87 S HN 0.484 nan 8.310 nan 0.000 0.471 88 D N 4.908 125.193 120.400 -0.192 0.000 2.144 88 D HA -0.140 4.499 4.640 -0.002 0.000 0.199 88 D C 1.506 177.664 176.300 -0.236 0.000 0.984 88 D CA 1.065 54.949 54.000 -0.193 0.000 0.834 88 D CB -0.105 40.600 40.800 -0.158 0.000 0.955 88 D HN 0.381 nan 8.370 nan 0.000 0.465 89 K N -0.615 119.652 120.400 -0.222 0.000 2.113 89 K HA -0.044 4.275 4.320 -0.002 0.000 0.208 89 K C 2.057 178.445 176.600 -0.353 0.000 1.047 89 K CA 1.221 57.351 56.287 -0.262 0.000 0.928 89 K CB -0.163 32.249 32.500 -0.146 0.000 0.716 89 K HN 0.199 nan 8.250 nan 0.000 0.446 90 M N -0.943 118.473 119.600 -0.306 0.000 2.248 90 M HA -0.029 4.450 4.480 -0.002 0.000 0.265 90 M C 1.835 177.999 176.300 -0.228 0.000 1.079 90 M CA 0.775 55.899 55.300 -0.294 0.000 1.150 90 M CB -0.543 31.770 32.600 -0.477 0.000 1.366 90 M HN 0.091 nan 8.290 nan 0.000 0.433 91 L N 1.739 122.819 121.223 -0.238 0.000 2.042 91 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 91 L C 2.539 179.299 176.870 -0.182 0.000 1.076 91 L CA 1.923 56.651 54.840 -0.187 0.000 0.749 91 L CB -0.929 41.018 42.059 -0.185 0.000 0.893 91 L HN 0.359 nan 8.230 nan 0.000 0.432 92 K N -1.954 118.295 120.400 -0.251 0.000 2.113 92 K HA -0.269 4.050 4.320 -0.002 0.000 0.208 92 K C 2.053 178.547 176.600 -0.176 0.000 1.047 92 K CA 1.964 58.094 56.287 -0.261 0.000 0.928 92 K CB -0.854 31.430 32.500 -0.359 0.000 0.716 92 K HN 0.211 nan 8.250 nan 0.000 0.446 93 Y N 1.455 121.724 120.300 -0.052 0.000 2.242 93 Y HA -0.048 4.501 4.550 -0.002 0.000 0.291 93 Y C 2.860 178.771 175.900 0.019 0.000 1.137 93 Y CA 0.560 58.658 58.100 -0.004 0.000 1.181 93 Y CB -0.871 37.595 38.460 0.009 0.000 0.989 93 Y HN 0.257 nan 8.280 nan 0.000 0.527 94 A N 0.306 123.202 122.820 0.127 0.000 1.851 94 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 94 A C 2.238 179.793 177.584 -0.048 0.000 1.195 94 A CA 1.600 53.682 52.037 0.074 0.000 0.622 94 A CB -1.105 17.878 19.000 -0.028 0.000 0.831 94 A HN 0.285 nan 8.150 nan 0.000 0.444 95 L N -0.185 120.958 121.223 -0.133 0.000 1.991 95 L HA -0.272 4.067 4.340 -0.002 0.000 0.221 95 L C 2.361 179.244 176.870 0.022 0.000 1.079 95 L CA 2.519 57.279 54.840 -0.133 0.000 0.778 95 L CB -1.477 40.503 42.059 -0.132 0.000 0.893 95 L HN 0.474 nan 8.230 nan 0.000 0.437 96 K N -0.526 119.917 120.400 0.072 0.000 2.032 96 K HA -0.298 4.021 4.320 -0.002 0.000 0.218 96 K C 2.033 178.753 176.600 0.201 0.000 1.054 96 K CA 2.191 58.569 56.287 0.153 0.000 0.941 96 K CB -0.145 32.474 32.500 0.200 0.000 0.720 96 K HN 0.208 nan 8.250 nan 0.000 0.449 97 E N 0.507 120.831 120.200 0.207 0.000 2.049 97 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 97 E C 1.967 178.716 176.600 0.249 0.000 1.007 97 E CA 1.702 58.243 56.400 0.234 0.000 0.809 97 E CB -0.087 29.835 29.700 0.370 0.000 0.749 97 E HN 0.184 nan 8.360 nan 0.000 0.450 98 R N -0.389 120.316 120.500 0.341 0.000 2.112 98 R HA -0.203 4.136 4.340 -0.002 0.000 0.242 98 R C 2.400 178.877 176.300 0.295 0.000 1.137 98 R CA 1.974 58.344 56.100 0.450 0.000 0.944 98 R CB -0.811 29.597 30.300 0.180 0.000 0.857 98 R HN 0.515 nan 8.270 nan 0.000 0.435 99 W N 1.660 122.994 121.300 0.057 0.000 2.335 99 W HA -0.258 4.401 4.660 -0.001 0.000 0.311 99 W C 1.352 177.873 176.519 0.004 0.000 1.213 99 W CA 1.754 59.115 57.345 0.027 0.000 1.274 99 W CB -0.399 29.066 29.460 0.008 0.000 1.148 99 W HN 0.217 nan 8.180 nan 0.000 0.498 100 N N 0.589 119.328 118.700 0.065 0.000 2.036 100 N HA -0.215 4.524 4.740 -0.002 0.000 0.195 100 N C 1.279 176.654 175.510 -0.225 0.000 1.037 100 N CA 1.995 54.994 53.050 -0.084 0.000 0.855 100 N CB -0.879 37.602 38.487 -0.010 0.000 1.033 100 N HN 0.268 nan 8.380 nan 0.000 0.423 101 R N 1.108 121.437 120.500 -0.284 0.000 2.721 101 R HA 0.216 4.556 4.340 -0.002 0.000 0.296 101 R C 1.222 177.372 176.300 -0.251 0.000 1.174 101 R CA -0.172 55.673 56.100 -0.424 0.000 1.129 101 R CB 0.057 29.758 30.300 -0.999 0.000 1.316 101 R HN 0.286 nan 8.270 nan 0.000 0.571 102 R N 1.343 121.719 120.500 -0.208 0.000 2.316 102 R HA -0.046 4.293 4.340 -0.002 0.000 0.202 102 R C 0.734 176.974 176.300 -0.100 0.000 1.029 102 R CA 1.150 57.177 56.100 -0.122 0.000 1.018 102 R CB 0.127 30.221 30.300 -0.343 0.000 0.888 102 R HN 0.140 nan 8.270 nan 0.000 0.471 103 K N 0.761 121.084 120.400 -0.128 0.000 2.186 103 K HA 0.017 4.337 4.320 -0.002 0.000 0.202 103 K C -0.108 176.487 176.600 -0.008 0.000 1.052 103 K CA 0.507 56.745 56.287 -0.080 0.000 0.965 103 K CB 0.229 32.669 32.500 -0.101 0.000 0.746 103 K HN 0.340 nan 8.250 nan 0.000 0.457 104 E N 1.864 122.076 120.200 0.019 0.000 2.328 104 E HA -0.024 4.325 4.350 -0.002 0.000 0.265 104 E C -2.119 174.574 176.600 0.154 0.000 1.057 104 E CA -1.520 54.936 56.400 0.093 0.000 0.916 104 E CB 0.560 30.344 29.700 0.139 0.000 0.993 104 E HN -0.019 nan 8.360 nan 0.000 0.446 105 P HA -0.345 nan 4.420 nan 0.000 0.218 105 P C 1.173 178.549 177.300 0.126 0.000 1.154 105 P CA 1.995 65.154 63.100 0.099 0.000 0.872 105 P CB 0.168 31.908 31.700 0.068 0.000 0.790 106 A N -1.517 121.387 122.820 0.140 0.000 1.851 106 A HA -0.230 4.090 4.320 -0.002 0.000 0.216 106 A C 2.104 179.751 177.584 0.105 0.000 1.195 106 A CA 1.824 53.917 52.037 0.093 0.000 0.622 106 A CB -1.810 17.232 19.000 0.069 0.000 0.831 106 A HN 0.087 nan 8.150 nan 0.000 0.444 107 F N 0.449 120.473 119.950 0.124 0.000 2.095 107 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 107 F C 2.279 178.212 175.800 0.222 0.000 1.104 107 F CA 1.952 60.090 58.000 0.231 0.000 1.232 107 F CB -0.249 38.871 39.000 0.201 0.000 0.987 107 F HN 0.404 nan 8.300 nan 0.000 0.475 108 D N 0.207 120.791 120.400 0.307 0.000 2.311 108 D HA -0.189 4.450 4.640 -0.002 0.000 0.212 108 D C 1.542 177.946 176.300 0.174 0.000 0.972 108 D CA 1.013 55.133 54.000 0.200 0.000 0.887 108 D CB -0.042 40.834 40.800 0.127 0.000 0.915 108 D HN 0.244 nan 8.370 nan 0.000 0.497 109 K N -0.753 119.750 120.400 0.172 0.000 2.374 109 K HA 0.039 4.358 4.320 -0.002 0.000 0.196 109 K C 0.071 176.784 176.600 0.187 0.000 1.023 109 K CA -0.532 55.837 56.287 0.136 0.000 1.103 109 K CB 0.309 32.861 32.500 0.088 0.000 0.848 109 K HN 0.070 nan 8.250 nan 0.000 0.528 110 W N 1.203 122.490 121.300 -0.021 0.000 2.261 110 W HA 0.273 4.932 4.660 -0.002 0.000 0.323 110 W C -0.863 175.658 176.519 0.003 0.000 1.243 110 W CA -0.914 56.396 57.345 -0.058 0.000 1.210 110 W CB 0.510 29.877 29.460 -0.156 0.000 1.149 110 W HN -0.411 nan 8.180 nan 0.000 0.562 111 V N 8.776 128.897 119.914 0.346 0.000 2.378 111 V HA 0.359 4.478 4.120 -0.002 0.000 0.288 111 V C -0.103 175.935 176.094 -0.092 0.000 1.016 111 V CA -0.785 61.557 62.300 0.070 0.000 0.840 111 V CB 1.060 32.963 31.823 0.133 0.000 0.994 111 V HN 0.329 nan 8.190 nan 0.000 0.431 112 I N 5.390 125.787 120.570 -0.288 0.000 2.436 112 I HA 0.623 4.792 4.170 -0.002 0.000 0.289 112 I C -0.469 175.549 176.117 -0.164 0.000 1.010 112 I CA -0.303 60.813 61.300 -0.307 0.000 1.098 112 I CB 1.786 39.443 38.000 -0.572 0.000 1.266 112 I HN 0.520 nan 8.210 nan 0.000 0.434 113 E N 4.817 124.959 120.200 -0.097 0.000 2.430 113 E HA 0.407 4.756 4.350 -0.002 0.000 0.279 113 E C -1.323 175.234 176.600 -0.071 0.000 1.003 113 E CA -0.864 55.492 56.400 -0.074 0.000 0.801 113 E CB 1.814 31.495 29.700 -0.033 0.000 1.313 113 E HN 0.453 nan 8.360 nan 0.000 0.459 114 E N 0.244 120.399 120.200 -0.075 0.000 2.313 114 E HA 0.670 5.019 4.350 -0.002 0.000 0.272 114 E C -0.717 175.845 176.600 -0.064 0.000 1.038 114 E CA -0.571 55.777 56.400 -0.086 0.000 0.863 114 E CB 1.467 31.109 29.700 -0.096 0.000 1.060 114 E HN 0.500 nan 8.360 nan 0.000 0.402 115 A N 2.926 125.698 122.820 -0.081 0.000 2.597 115 A HA 0.437 4.756 4.320 -0.002 0.000 0.292 115 A C -1.634 175.876 177.584 -0.123 0.000 1.057 115 A CA -0.831 51.172 52.037 -0.057 0.000 0.674 115 A CB 1.731 20.732 19.000 0.002 0.000 1.278 115 A HN 0.532 nan 8.150 nan 0.000 0.416 116 N N 0.883 119.523 118.700 -0.101 0.000 2.410 116 N HA 0.245 4.984 4.740 -0.002 0.000 0.287 116 N C 0.392 175.887 175.510 -0.026 0.000 1.044 116 N CA -0.596 52.334 53.050 -0.200 0.000 0.881 116 N CB 0.823 39.214 38.487 -0.160 0.000 1.405 116 N HN 0.658 nan 8.380 nan 0.000 0.490 117 W N 2.495 123.808 121.300 0.021 0.000 2.290 117 W HA -0.193 4.466 4.660 -0.002 0.000 0.311 117 W C 1.679 178.220 176.519 0.037 0.000 1.238 117 W CA 0.162 57.531 57.345 0.040 0.000 1.255 117 W CB -0.916 28.601 29.460 0.096 0.000 1.145 117 W HN 0.486 nan 8.180 nan 0.000 0.506 118 L N 0.122 121.474 121.223 0.216 0.000 2.187 118 L HA -0.146 4.193 4.340 -0.002 0.000 0.213 118 L C 2.133 179.058 176.870 0.091 0.000 1.100 118 L CA 2.444 57.367 54.840 0.137 0.000 0.765 118 L CB -1.972 40.134 42.059 0.079 0.000 0.904 118 L HN 0.203 nan 8.230 nan 0.000 0.437 119 T N -5.030 109.568 114.554 0.074 0.000 3.393 119 T HA 0.120 4.469 4.350 -0.002 0.000 0.298 119 T C 1.398 176.135 174.700 0.062 0.000 1.004 119 T CA -0.295 61.837 62.100 0.052 0.000 0.956 119 T CB -0.051 68.832 68.868 0.024 0.000 1.182 119 T HN -0.073 nan 8.240 nan 0.000 0.497 120 L N 3.140 124.423 121.223 0.099 0.000 2.043 120 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 120 L C 2.104 179.024 176.870 0.083 0.000 1.075 120 L CA 2.627 57.532 54.840 0.107 0.000 0.752 120 L CB -0.787 41.363 42.059 0.150 0.000 0.891 120 L HN 0.575 nan 8.230 nan 0.000 0.432 121 D N -0.787 119.655 120.400 0.070 0.000 2.172 121 D HA -0.279 4.360 4.640 -0.002 0.000 0.196 121 D C 1.679 178.012 176.300 0.055 0.000 0.999 121 D CA 2.096 56.132 54.000 0.060 0.000 0.856 121 D CB -0.417 40.410 40.800 0.045 0.000 0.934 121 D HN 0.421 nan 8.370 nan 0.000 0.453 122 K N -0.461 119.967 120.400 0.046 0.000 2.308 122 K HA 0.138 4.457 4.320 -0.002 0.000 0.197 122 K C 1.427 178.049 176.600 0.037 0.000 1.049 122 K CA 0.471 56.780 56.287 0.037 0.000 0.991 122 K CB 0.239 32.755 32.500 0.026 0.000 0.836 122 K HN -0.038 nan 8.250 nan 0.000 0.500 123 D N 0.928 121.352 120.400 0.040 0.000 2.084 123 D HA -0.067 4.572 4.640 -0.002 0.000 0.196 123 D C 0.059 176.389 176.300 0.050 0.000 0.985 123 D CA 1.037 55.057 54.000 0.034 0.000 0.826 123 D CB 0.142 40.958 40.800 0.028 0.000 0.978 123 D HN -0.076 nan 8.370 nan 0.000 0.456 124 V N 3.514 123.474 119.914 0.077 0.000 2.313 124 V HA 0.220 4.340 4.120 -0.002 0.000 0.278 124 V C -2.348 173.826 176.094 0.132 0.000 1.017 124 V CA -1.417 60.952 62.300 0.115 0.000 0.823 124 V CB 1.757 33.664 31.823 0.140 0.000 1.010 124 V HN 0.001 nan 8.190 nan 0.000 0.443 125 P HA 0.243 nan 4.420 nan 0.000 0.277 125 P C 0.486 177.836 177.300 0.084 0.000 1.354 125 P CA -0.039 63.108 63.100 0.079 0.000 0.891 125 P CB 1.597 33.325 31.700 0.047 0.000 1.058 126 A N 4.338 127.223 122.820 0.107 0.000 1.872 126 A HA 0.188 4.507 4.320 -0.002 0.000 0.214 126 A C 1.884 179.432 177.584 -0.061 0.000 1.187 126 A CA 1.882 53.952 52.037 0.055 0.000 0.614 126 A CB -1.531 17.573 19.000 0.173 0.000 0.826 126 A HN 0.586 nan 8.150 nan 0.000 0.442 127 G N 0.658 109.452 108.800 -0.010 0.000 4.230 127 G HA2 -0.527 3.432 3.960 -0.002 0.000 0.340 127 G HA3 -0.527 3.432 3.960 -0.002 0.000 0.340 127 G C 1.056 175.932 174.900 -0.039 0.000 1.315 127 G CA 1.458 46.544 45.100 -0.024 0.000 1.033 127 G HN 0.831 nan 8.290 nan 0.000 0.741 128 D N 1.889 122.239 120.400 -0.083 0.000 2.162 128 D HA 0.341 4.980 4.640 -0.002 0.000 0.203 128 D C 1.399 177.644 176.300 -0.091 0.000 0.967 128 D CA 1.993 55.944 54.000 -0.081 0.000 0.840 128 D CB -0.297 40.444 40.800 -0.099 0.000 0.972 128 D HN 2.154 nan 8.370 nan 0.000 0.482 129 G N -0.330 108.355 108.800 -0.191 0.000 2.555 129 G HA2 0.067 4.026 3.960 -0.002 0.000 0.686 129 G HA3 0.067 4.026 3.960 -0.002 0.000 0.686 129 G C -1.194 173.522 174.900 -0.306 0.000 1.275 129 G CA -0.627 44.390 45.100 -0.137 0.000 0.871 129 G HN 0.137 nan 8.290 nan 0.000 0.603 130 F N 0.082 120.059 119.950 0.045 0.000 2.483 130 F HA 0.523 5.049 4.527 -0.001 0.000 0.329 130 F C 1.369 177.196 175.800 0.044 0.000 1.064 130 F CA -0.625 57.401 58.000 0.044 0.000 0.986 130 F CB 1.428 40.453 39.000 0.041 0.000 1.218 130 F HN 0.405 nan 8.300 nan 0.000 0.484 131 D N 0.995 121.535 120.400 0.232 0.000 2.117 131 D HA 0.081 4.720 4.640 -0.002 0.000 0.198 131 D C 0.314 176.693 176.300 0.131 0.000 0.982 131 D CA 1.279 55.372 54.000 0.154 0.000 0.828 131 D CB 0.038 40.930 40.800 0.153 0.000 0.967 131 D HN 0.411 nan 8.370 nan 0.000 0.464 132 A N -0.004 122.901 122.820 0.142 0.000 2.488 132 A HA 0.523 4.842 4.320 -0.002 0.000 0.295 132 A C -1.218 176.378 177.584 0.019 0.000 1.045 132 A CA -0.599 51.470 52.037 0.054 0.000 0.703 132 A CB 1.808 20.807 19.000 -0.002 0.000 1.271 132 A HN -0.097 nan 8.150 nan 0.000 0.400 133 V N 4.057 123.963 119.914 -0.013 0.000 2.357 133 V HA 0.499 4.618 4.120 -0.002 0.000 0.284 133 V C -0.079 175.971 176.094 -0.074 0.000 1.018 133 V CA -0.274 61.974 62.300 -0.088 0.000 0.841 133 V CB 1.033 32.805 31.823 -0.086 0.000 0.991 133 V HN 0.793 nan 8.190 nan 0.000 0.437 134 I N 1.864 122.382 120.570 -0.088 0.000 2.412 134 I HA 0.626 4.795 4.170 -0.002 0.000 0.296 134 I C -0.004 176.076 176.117 -0.061 0.000 0.987 134 I CA -0.330 60.934 61.300 -0.059 0.000 1.180 134 I CB 1.703 39.672 38.000 -0.051 0.000 1.340 134 I HN 0.586 nan 8.210 nan 0.000 0.455 135 C N 7.600 126.866 119.300 -0.057 0.000 2.955 135 C HA 0.461 4.920 4.460 -0.002 0.000 0.229 135 C C 0.086 175.052 174.990 -0.040 0.000 1.842 135 C CA -0.490 58.489 59.018 -0.065 0.000 1.539 135 C CB -1.084 26.557 27.740 -0.164 0.000 2.869 135 C HN 0.694 nan 8.230 nan 0.000 0.503 136 L N 1.290 122.480 121.223 -0.055 0.000 2.476 136 L HA 0.479 4.818 4.340 -0.002 0.000 0.255 136 L C 1.586 178.346 176.870 -0.184 0.000 1.218 136 L CA 1.738 56.488 54.840 -0.149 0.000 0.819 136 L CB -0.436 41.497 42.059 -0.210 0.000 1.119 136 L HN 0.712 nan 8.230 nan 0.000 0.485 137 G N 1.096 109.639 108.800 -0.428 0.000 2.159 137 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.227 137 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.227 137 G C 0.605 175.628 174.900 0.206 0.000 0.986 137 G CA 0.387 45.331 45.100 -0.260 0.000 0.651 137 G HN 0.813 nan 8.290 nan 0.000 0.523 138 N N -0.800 118.034 118.700 0.223 0.000 2.740 138 N HA -0.192 4.547 4.740 -0.002 0.000 0.248 138 N C 1.306 177.088 175.510 0.454 0.000 1.062 138 N CA 1.675 54.955 53.050 0.383 0.000 0.704 138 N CB -1.258 37.493 38.487 0.441 0.000 0.968 138 N HN 0.675 nan 8.380 nan 0.000 0.547 139 S N -0.901 114.985 115.700 0.310 0.000 2.395 139 S HA 0.023 4.492 4.470 -0.002 0.000 0.225 139 S C 1.376 176.289 174.600 0.522 0.000 1.027 139 S CA 0.660 58.997 58.200 0.228 0.000 0.965 139 S CB -0.198 63.164 63.200 0.270 0.000 0.812 139 S HN 0.474 nan 8.310 nan 0.000 0.482 140 F N 3.019 123.112 119.950 0.239 0.000 2.126 140 F HA -0.080 4.446 4.527 -0.001 0.000 0.299 140 F C 2.312 178.388 175.800 0.460 0.000 1.096 140 F CA 0.849 58.945 58.000 0.161 0.000 1.255 140 F CB -0.736 38.260 39.000 -0.006 0.000 0.997 140 F HN 0.197 nan 8.300 nan 0.000 0.479 141 A N -1.211 121.962 122.820 0.589 0.000 2.272 141 A HA -0.202 4.118 4.320 -0.002 0.000 0.213 141 A C 1.837 179.776 177.584 0.591 0.000 1.183 141 A CA 1.444 53.856 52.037 0.625 0.000 0.719 141 A CB -1.373 18.105 19.000 0.796 0.000 0.771 141 A HN 0.692 nan 8.150 nan 0.000 0.484 142 H N -2.200 117.124 119.070 0.424 0.000 2.535 142 H HA 0.085 4.640 4.556 -0.001 0.000 0.273 142 H C 0.025 175.450 175.328 0.162 0.000 0.983 142 H CA -0.048 56.210 56.048 0.350 0.000 1.238 142 H CB 0.219 30.215 29.762 0.390 0.000 1.412 142 H HN 0.406 nan 8.280 nan 0.000 0.562 143 L N 4.430 125.766 121.223 0.190 0.000 2.342 143 L HA 0.196 4.535 4.340 -0.002 0.000 0.285 143 L C -2.252 174.601 176.870 -0.028 0.000 1.095 143 L CA -1.903 52.937 54.840 0.000 0.000 0.843 143 L CB 0.525 42.493 42.059 -0.152 0.000 1.201 143 L HN -0.120 nan 8.230 nan 0.000 0.445 144 P HA 0.061 nan 4.420 nan 0.000 0.274 144 P C -0.757 176.662 177.300 0.199 0.000 1.246 144 P CA -0.249 62.948 63.100 0.162 0.000 0.795 144 P CB 0.759 32.503 31.700 0.073 0.000 1.006 145 D N 0.221 120.641 120.400 0.034 0.000 2.889 145 D HA -0.002 4.637 4.640 -0.002 0.000 0.243 145 D C 1.285 177.628 176.300 0.071 0.000 1.270 145 D CA -0.048 53.853 54.000 -0.165 0.000 0.838 145 D CB -0.647 39.986 40.800 -0.279 0.000 1.040 145 D HN 0.177 nan 8.370 nan 0.000 0.480 146 S N -0.137 115.616 115.700 0.088 0.000 2.421 146 S HA -0.294 4.175 4.470 -0.002 0.000 0.239 146 S C 1.874 176.517 174.600 0.072 0.000 1.054 146 S CA 0.824 59.086 58.200 0.102 0.000 1.035 146 S CB -0.247 62.992 63.200 0.066 0.000 0.840 146 S HN 0.215 nan 8.310 nan 0.000 0.475 147 K N 0.995 121.418 120.400 0.040 0.000 2.155 147 K HA 0.057 4.376 4.320 -0.002 0.000 0.203 147 K C 1.870 178.479 176.600 0.016 0.000 1.052 147 K CA 1.045 57.343 56.287 0.019 0.000 0.948 147 K CB -0.514 31.988 32.500 0.004 0.000 0.728 147 K HN 0.663 nan 8.250 nan 0.000 0.448 148 G N 1.504 110.326 108.800 0.036 0.000 2.376 148 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.208 148 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.208 148 G C -0.384 174.523 174.900 0.013 0.000 1.032 148 G CA 0.217 45.332 45.100 0.025 0.000 0.641 148 G HN 0.474 nan 8.290 nan 0.000 0.503 149 D N 1.034 121.425 120.400 -0.015 0.000 2.181 149 D HA 0.499 5.138 4.640 -0.002 0.000 0.248 149 D C 0.785 177.034 176.300 -0.085 0.000 1.020 149 D CA -0.778 53.205 54.000 -0.028 0.000 0.891 149 D CB 0.661 41.452 40.800 -0.015 0.000 1.187 149 D HN 0.203 nan 8.370 nan 0.000 0.443 150 Q N 0.865 120.603 119.800 -0.104 0.000 2.425 150 Q HA -0.029 4.310 4.340 -0.002 0.000 0.213 150 Q C 1.096 177.050 176.000 -0.077 0.000 0.950 150 Q CA 0.084 55.767 55.803 -0.200 0.000 0.979 150 Q CB -0.539 28.142 28.738 -0.095 0.000 0.997 150 Q HN 0.594 nan 8.270 nan 0.000 0.509 151 S N 1.089 116.761 115.700 -0.048 0.000 2.353 151 S HA -0.264 4.205 4.470 -0.002 0.000 0.222 151 S C 1.731 176.357 174.600 0.044 0.000 1.035 151 S CA 1.576 59.778 58.200 0.003 0.000 1.025 151 S CB -0.317 62.884 63.200 0.002 0.000 0.902 151 S HN 0.622 nan 8.310 nan 0.000 0.440 152 E N 1.604 121.835 120.200 0.051 0.000 2.051 152 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 152 E C 2.033 178.774 176.600 0.235 0.000 0.991 152 E CA 1.429 57.906 56.400 0.127 0.000 0.799 152 E CB -0.799 28.980 29.700 0.131 0.000 0.748 152 E HN 0.730 nan 8.360 nan 0.000 0.449 153 H N 1.170 120.263 119.070 0.039 0.000 2.253 153 H HA -0.034 4.521 4.556 -0.002 0.000 0.296 153 H C 2.491 177.923 175.328 0.173 0.000 1.067 153 H CA 1.253 57.383 56.048 0.137 0.000 1.245 153 H CB -0.111 29.696 29.762 0.074 0.000 1.364 153 H HN 0.036 nan 8.280 nan 0.000 0.494 154 R N 0.367 120.993 120.500 0.211 0.000 2.174 154 R HA -0.206 4.133 4.340 -0.002 0.000 0.253 154 R C 2.422 178.749 176.300 0.046 0.000 1.165 154 R CA 1.446 57.586 56.100 0.067 0.000 0.984 154 R CB -0.322 29.998 30.300 0.032 0.000 0.873 154 R HN 0.232 nan 8.270 nan 0.000 0.456 155 L N -0.028 121.251 121.223 0.092 0.000 1.993 155 L HA -0.030 4.309 4.340 -0.002 0.000 0.206 155 L C 2.305 179.233 176.870 0.096 0.000 1.074 155 L CA 1.989 56.875 54.840 0.075 0.000 0.746 155 L CB -0.658 41.453 42.059 0.087 0.000 0.896 155 L HN 0.088 nan 8.230 nan 0.000 0.435 156 A N -0.316 122.622 122.820 0.197 0.000 1.892 156 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 156 A C 2.207 179.849 177.584 0.096 0.000 1.188 156 A CA 2.184 54.390 52.037 0.283 0.000 0.631 156 A CB -1.160 18.163 19.000 0.538 0.000 0.822 156 A HN 0.468 nan 8.150 nan 0.000 0.447 157 L N -0.155 121.063 121.223 -0.007 0.000 2.127 157 L HA -0.158 4.181 4.340 -0.002 0.000 0.211 157 L C 2.337 179.013 176.870 -0.324 0.000 1.089 157 L CA 2.135 56.763 54.840 -0.353 0.000 0.757 157 L CB -0.801 40.978 42.059 -0.466 0.000 0.899 157 L HN 0.495 nan 8.230 nan 0.000 0.434 158 K N -0.619 119.663 120.400 -0.196 0.000 1.980 158 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 158 K C 1.898 178.400 176.600 -0.165 0.000 1.043 158 K CA 1.264 57.428 56.287 -0.204 0.000 0.938 158 K CB -0.062 32.374 32.500 -0.107 0.000 0.724 158 K HN 0.241 nan 8.250 nan 0.000 0.438 159 N N 1.416 120.078 118.700 -0.063 0.000 2.069 159 N HA -0.220 4.519 4.740 -0.002 0.000 0.196 159 N C 1.909 177.395 175.510 -0.040 0.000 1.024 159 N CA 1.645 54.689 53.050 -0.011 0.000 0.869 159 N CB -0.466 38.058 38.487 0.063 0.000 1.035 159 N HN 0.254 nan 8.380 nan 0.000 0.434 160 I N 0.803 121.316 120.570 -0.096 0.000 2.076 160 I HA -0.323 3.846 4.170 -0.002 0.000 0.237 160 I C 2.338 178.360 176.117 -0.158 0.000 1.059 160 I CA 1.455 62.669 61.300 -0.143 0.000 1.317 160 I CB -0.566 37.263 38.000 -0.286 0.000 1.037 160 I HN 0.101 nan 8.210 nan 0.000 0.398 161 A N 0.794 123.416 122.820 -0.330 0.000 1.940 161 A HA -0.328 3.991 4.320 -0.002 0.000 0.221 161 A C 2.382 179.884 177.584 -0.136 0.000 1.190 161 A CA 2.722 54.452 52.037 -0.510 0.000 0.647 161 A CB -1.159 17.130 19.000 -1.186 0.000 0.821 161 A HN 0.601 nan 8.150 nan 0.000 0.457 162 S N -1.475 114.173 115.700 -0.088 0.000 2.595 162 S HA -0.003 4.466 4.470 -0.002 0.000 0.235 162 S C 1.537 176.198 174.600 0.102 0.000 0.974 162 S CA 1.217 59.432 58.200 0.024 0.000 0.942 162 S CB -0.355 62.853 63.200 0.012 0.000 0.766 162 S HN 0.431 nan 8.310 nan 0.000 0.536 163 M N 1.152 120.827 119.600 0.125 0.000 2.541 163 M HA 0.289 4.768 4.480 -0.002 0.000 0.252 163 M C 0.129 176.640 176.300 0.352 0.000 1.125 163 M CA 0.247 55.704 55.300 0.261 0.000 1.091 163 M CB -0.134 32.563 32.600 0.163 0.000 1.420 163 M HN 0.130 nan 8.290 nan 0.000 0.486 164 V N 3.528 123.592 119.914 0.251 0.000 2.432 164 V HA 0.198 4.318 4.120 -0.002 0.000 0.275 164 V C 0.694 176.910 176.094 0.203 0.000 1.043 164 V CA -0.754 61.699 62.300 0.256 0.000 0.925 164 V CB 1.164 33.172 31.823 0.308 0.000 0.985 164 V HN 0.341 nan 8.190 nan 0.000 0.466 165 R N 8.201 128.794 120.500 0.155 0.000 2.531 165 R HA 0.323 4.662 4.340 -0.002 0.000 0.273 165 R C -2.733 173.612 176.300 0.075 0.000 1.070 165 R CA -1.850 54.307 56.100 0.095 0.000 1.112 165 R CB 0.711 31.047 30.300 0.060 0.000 1.049 165 R HN 0.359 nan 8.270 nan 0.000 0.508 166 P HA -0.027 nan 4.420 nan 0.000 0.261 166 P C 0.550 177.864 177.300 0.023 0.000 1.173 166 P CA 1.466 64.587 63.100 0.035 0.000 0.760 166 P CB 0.180 31.898 31.700 0.031 0.000 0.783 167 G N 1.985 110.788 108.800 0.005 0.000 2.284 167 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.247 167 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.247 167 G C 0.647 175.565 174.900 0.029 0.000 1.012 167 G CA 0.084 45.192 45.100 0.014 0.000 0.618 167 G HN 0.882 nan 8.290 nan 0.000 0.521 168 G N -0.622 108.194 108.800 0.027 0.000 2.631 168 G HA2 0.559 4.518 3.960 -0.002 0.000 0.271 168 G HA3 0.559 4.518 3.960 -0.002 0.000 0.271 168 G C -0.224 174.659 174.900 -0.029 0.000 1.302 168 G CA 0.315 45.435 45.100 0.035 0.000 1.002 168 G HN 0.770 nan 8.290 nan 0.000 0.519 169 L N -1.616 119.579 121.223 -0.046 0.000 2.256 169 L HA 0.799 5.139 4.340 -0.002 0.000 0.261 169 L C -0.907 175.934 176.870 -0.048 0.000 1.022 169 L CA -0.901 53.864 54.840 -0.125 0.000 0.828 169 L CB 2.070 43.977 42.059 -0.253 0.000 1.374 169 L HN 0.484 nan 8.230 nan 0.000 0.436 170 L N 1.174 122.365 121.223 -0.053 0.000 2.580 170 L HA 0.611 4.951 4.340 -0.002 0.000 0.266 170 L C -1.682 175.191 176.870 0.005 0.000 0.955 170 L CA -0.307 54.553 54.840 0.034 0.000 0.886 170 L CB 1.804 44.001 42.059 0.230 0.000 1.263 170 L HN 0.177 nan 8.230 nan 0.000 0.406 171 V N 6.746 126.660 119.914 0.001 0.000 2.284 171 V HA 0.503 4.622 4.120 -0.002 0.000 0.274 171 V C -0.009 176.112 176.094 0.046 0.000 1.023 171 V CA -0.308 62.023 62.300 0.051 0.000 0.808 171 V CB 1.000 32.871 31.823 0.081 0.000 1.035 171 V HN 0.745 nan 8.190 nan 0.000 0.445 172 I N 4.663 125.266 120.570 0.054 0.000 2.509 172 I HA 0.665 4.834 4.170 -0.002 0.000 0.293 172 I C -0.877 175.254 176.117 0.022 0.000 1.020 172 I CA -0.235 61.072 61.300 0.012 0.000 1.088 172 I CB 2.120 40.100 38.000 -0.032 0.000 1.267 172 I HN 0.769 nan 8.210 nan 0.000 0.430 173 D N 4.798 125.174 120.400 -0.040 0.000 2.687 173 D HA 0.646 5.285 4.640 -0.002 0.000 0.264 173 D C -1.321 174.899 176.300 -0.132 0.000 1.091 173 D CA -0.240 53.683 54.000 -0.129 0.000 1.123 173 D CB 1.335 42.097 40.800 -0.064 0.000 1.407 173 D HN 0.677 nan 8.370 nan 0.000 0.591 174 H N -3.908 115.158 119.070 -0.006 0.000 3.060 174 H HA 0.516 5.071 4.556 -0.002 0.000 0.330 174 H C -0.962 174.307 175.328 -0.097 0.000 1.305 174 H CA -1.111 54.928 56.048 -0.015 0.000 1.209 174 H CB 0.397 30.064 29.762 -0.158 0.000 1.913 174 H HN 0.337 nan 8.280 nan 0.000 0.534 175 K N 0.349 120.616 120.400 -0.222 0.000 2.229 175 K HA 0.054 4.374 4.320 -0.002 0.000 0.250 175 K C 0.389 176.736 176.600 -0.421 0.000 1.016 175 K CA -0.222 55.627 56.287 -0.730 0.000 0.866 175 K CB 0.238 32.103 32.500 -1.059 0.000 1.028 175 K HN 0.708 nan 8.250 nan 0.000 0.514 176 N N 2.259 120.708 118.700 -0.418 0.000 2.807 176 N HA -0.002 4.737 4.740 -0.002 0.000 0.259 176 N C -0.479 175.035 175.510 0.007 0.000 1.149 176 N CA 0.202 53.230 53.050 -0.036 0.000 1.042 176 N CB -0.045 38.346 38.487 -0.160 0.000 1.367 176 N HN 0.453 nan 8.380 nan 0.000 0.516 177 Y N 0.825 121.240 120.300 0.192 0.000 2.583 177 Y HA 0.004 4.553 4.550 -0.002 0.000 0.293 177 Y C 1.377 177.349 175.900 0.120 0.000 1.157 177 Y CA 0.115 58.286 58.100 0.119 0.000 1.315 177 Y CB 0.209 38.720 38.460 0.085 0.000 1.021 177 Y HN 0.418 nan 8.280 nan 0.000 0.536 178 D N -1.284 119.295 120.400 0.298 0.000 2.091 178 D HA -0.214 4.425 4.640 -0.002 0.000 0.199 178 D C 1.893 178.320 176.300 0.211 0.000 0.980 178 D CA 1.372 55.509 54.000 0.230 0.000 0.831 178 D CB -0.490 40.449 40.800 0.232 0.000 0.987 178 D HN 0.362 nan 8.370 nan 0.000 0.460 179 Y N 1.239 121.602 120.300 0.106 0.000 2.200 179 Y HA -0.123 4.426 4.550 -0.001 0.000 0.290 179 Y C 1.902 177.830 175.900 0.047 0.000 1.137 179 Y CA 1.230 59.363 58.100 0.056 0.000 1.163 179 Y CB -0.176 38.292 38.460 0.014 0.000 0.988 179 Y HN -0.066 nan 8.280 nan 0.000 0.518 180 I N -0.389 120.293 120.570 0.188 0.000 2.091 180 I HA -0.351 3.818 4.170 -0.002 0.000 0.239 180 I C 2.161 178.270 176.117 -0.014 0.000 1.061 180 I CA 1.363 62.719 61.300 0.094 0.000 1.317 180 I CB -0.721 37.428 38.000 0.249 0.000 1.031 180 I HN 0.267 nan 8.210 nan 0.000 0.401 181 L N 0.789 122.041 121.223 0.048 0.000 2.191 181 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 181 L C 2.812 179.654 176.870 -0.047 0.000 1.103 181 L CA 1.979 56.819 54.840 -0.000 0.000 0.769 181 L CB -1.023 41.051 42.059 0.025 0.000 0.908 181 L HN 0.338 nan 8.230 nan 0.000 0.438 182 S N -1.604 114.051 115.700 -0.076 0.000 2.387 182 S HA -0.117 4.352 4.470 -0.002 0.000 0.226 182 S C 1.782 176.274 174.600 -0.181 0.000 1.026 182 S CA 1.473 59.609 58.200 -0.106 0.000 0.972 182 S CB -0.302 62.846 63.200 -0.087 0.000 0.814 182 S HN 0.571 nan 8.310 nan 0.000 0.477 183 T N -3.574 110.791 114.554 -0.315 0.000 3.054 183 T HA 0.508 4.857 4.350 -0.002 0.000 0.255 183 T C 1.607 176.190 174.700 -0.194 0.000 1.035 183 T CA 0.741 62.654 62.100 -0.313 0.000 0.941 183 T CB -0.014 68.512 68.868 -0.570 0.000 1.026 183 T HN 1.039 nan 8.240 nan 0.000 0.533 184 G N 0.600 109.315 108.800 -0.142 0.000 2.270 184 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.268 184 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.268 184 G C 0.238 175.098 174.900 -0.067 0.000 0.982 184 G CA 0.224 45.274 45.100 -0.084 0.000 0.628 184 G HN 0.758 nan 8.290 nan 0.000 0.544 185 C N 1.065 120.309 119.300 -0.093 0.000 2.446 185 C HA 0.806 5.265 4.460 -0.002 0.000 0.329 185 C C 0.843 175.848 174.990 0.025 0.000 1.166 185 C CA -0.446 58.552 59.018 -0.034 0.000 1.341 185 C CB 0.825 28.548 27.740 -0.029 0.000 1.970 185 C HN 1.083 nan 8.230 nan 0.000 0.452 186 A N 5.275 128.145 122.820 0.083 0.000 2.445 186 A HA 0.557 4.876 4.320 -0.002 0.000 0.242 186 A C -2.233 175.449 177.584 0.164 0.000 1.075 186 A CA -0.454 51.672 52.037 0.149 0.000 0.777 186 A CB -0.129 18.924 19.000 0.089 0.000 1.013 186 A HN 0.687 nan 8.150 nan 0.000 0.493 187 P HA 0.297 nan 4.420 nan 0.000 0.288 187 P C -2.728 174.553 177.300 -0.032 0.000 1.363 187 P CA -1.300 61.816 63.100 0.028 0.000 0.837 187 P CB 0.520 32.110 31.700 -0.183 0.000 0.981 188 P HA 0.452 nan 4.420 nan 0.000 0.283 188 P C -0.175 177.111 177.300 -0.023 0.000 1.412 188 P CA -0.003 63.090 63.100 -0.011 0.000 0.912 188 P CB 0.720 32.418 31.700 -0.003 0.000 1.132 189 G N 2.502 111.284 108.800 -0.030 0.000 2.473 189 G HA2 0.368 4.327 3.960 -0.002 0.000 0.298 189 G HA3 0.368 4.327 3.960 -0.002 0.000 0.298 189 G C -1.030 173.852 174.900 -0.030 0.000 1.575 189 G CA -0.994 44.087 45.100 -0.032 0.000 0.846 189 G HN 0.318 nan 8.290 nan 0.000 0.585 190 K N -0.424 119.963 120.400 -0.022 0.000 3.156 190 K HA -0.244 4.076 4.320 -0.002 0.000 0.266 190 K C 0.040 176.623 176.600 -0.029 0.000 0.966 190 K CA 0.872 57.145 56.287 -0.023 0.000 0.719 190 K CB -1.225 31.270 32.500 -0.009 0.000 1.333 190 K HN 0.480 nan 8.250 nan 0.000 0.468 191 N N 1.269 119.963 118.700 -0.009 0.000 2.448 191 N HA 0.145 4.884 4.740 -0.002 0.000 0.250 191 N C 0.515 175.956 175.510 -0.115 0.000 1.136 191 N CA -0.303 52.760 53.050 0.022 0.000 0.953 191 N CB 0.368 38.918 38.487 0.105 0.000 1.251 191 N HN 0.262 nan 8.380 nan 0.000 0.502 192 I N 3.188 123.570 120.570 -0.314 0.000 2.614 192 I HA -0.197 3.972 4.170 -0.002 0.000 0.258 192 I C 0.978 176.909 176.117 -0.309 0.000 1.189 192 I CA 1.207 62.302 61.300 -0.341 0.000 1.462 192 I CB -0.267 37.505 38.000 -0.380 0.000 1.092 192 I HN 0.599 nan 8.210 nan 0.000 0.442 193 Y N -1.976 118.107 120.300 -0.361 0.000 2.524 193 Y HA 0.195 4.744 4.550 -0.002 0.000 0.270 193 Y C -0.028 175.281 175.900 -0.985 0.000 1.094 193 Y CA -0.523 57.150 58.100 -0.711 0.000 1.276 193 Y CB 0.354 38.181 38.460 -1.055 0.000 1.130 193 Y HN -0.051 nan 8.280 nan 0.000 0.536 194 Y N 1.868 122.245 120.300 0.129 0.000 2.344 194 Y HA 0.321 4.871 4.550 -0.001 0.000 0.328 194 Y C -0.705 175.134 175.900 -0.101 0.000 1.067 194 Y CA -1.546 56.526 58.100 -0.046 0.000 1.247 194 Y CB 0.926 39.269 38.460 -0.195 0.000 1.113 194 Y HN -0.191 nan 8.280 nan 0.000 0.465 195 K N 1.548 121.953 120.400 0.008 0.000 2.613 195 K HA 0.768 5.087 4.320 -0.002 0.000 0.248 195 K C -1.463 175.119 176.600 -0.031 0.000 0.959 195 K CA -0.434 55.841 56.287 -0.019 0.000 0.855 195 K CB 2.197 34.684 32.500 -0.021 0.000 1.143 195 K HN 0.572 nan 8.250 nan 0.000 0.437 196 S N 1.439 117.110 115.700 -0.049 0.000 2.607 196 S HA 0.295 4.764 4.470 -0.002 0.000 0.273 196 S C -0.287 174.289 174.600 -0.041 0.000 1.148 196 S CA -0.403 57.773 58.200 -0.039 0.000 0.833 196 S CB 1.527 64.701 63.200 -0.044 0.000 1.130 196 S HN 0.666 nan 8.310 nan 0.000 0.470 197 D N 1.573 121.957 120.400 -0.027 0.000 2.348 197 D HA 0.092 4.731 4.640 -0.002 0.000 0.211 197 D C 1.413 177.688 176.300 -0.043 0.000 0.998 197 D CA 0.383 54.366 54.000 -0.029 0.000 0.873 197 D CB -0.347 40.446 40.800 -0.012 0.000 0.925 197 D HN 0.469 nan 8.370 nan 0.000 0.524 198 L N 0.090 121.287 121.223 -0.042 0.000 2.492 198 L HA 0.158 4.497 4.340 -0.002 0.000 0.223 198 L C 0.447 177.241 176.870 -0.125 0.000 1.132 198 L CA 0.307 55.111 54.840 -0.062 0.000 0.850 198 L CB -0.684 41.372 42.059 -0.005 0.000 0.966 198 L HN -0.111 nan 8.230 nan 0.000 0.454 199 T N 1.162 115.651 114.554 -0.109 0.000 2.750 199 T HA 0.095 4.444 4.350 -0.002 0.000 0.286 199 T C 1.068 175.668 174.700 -0.167 0.000 0.911 199 T CA -0.194 61.833 62.100 -0.121 0.000 1.130 199 T CB 0.607 69.418 68.868 -0.094 0.000 0.873 199 T HN 0.141 nan 8.240 nan 0.000 0.536 200 K N 1.664 121.904 120.400 -0.266 0.000 2.334 200 K HA 0.119 4.438 4.320 -0.002 0.000 0.195 200 K C 0.209 176.695 176.600 -0.190 0.000 1.045 200 K CA 0.302 56.408 56.287 -0.300 0.000 1.004 200 K CB 0.430 32.552 32.500 -0.631 0.000 0.837 200 K HN 0.544 nan 8.250 nan 0.000 0.510 201 D N 0.380 120.683 120.400 -0.162 0.000 2.763 201 D HA 0.271 4.911 4.640 -0.002 0.000 0.235 201 D C -1.453 174.756 176.300 -0.152 0.000 1.334 201 D CA -0.382 53.543 54.000 -0.124 0.000 0.950 201 D CB 0.920 41.664 40.800 -0.094 0.000 1.433 201 D HN -0.184 nan 8.370 nan 0.000 0.580 202 I N 3.369 123.849 120.570 -0.150 0.000 2.529 202 I HA 0.297 4.466 4.170 -0.002 0.000 0.284 202 I C -0.496 175.524 176.117 -0.161 0.000 1.088 202 I CA -0.420 60.751 61.300 -0.215 0.000 1.062 202 I CB 1.374 39.271 38.000 -0.172 0.000 1.218 202 I HN 0.292 nan 8.210 nan 0.000 0.442 203 T N 3.776 118.225 114.554 -0.174 0.000 2.841 203 T HA 0.442 4.791 4.350 -0.002 0.000 0.283 203 T C 0.229 174.861 174.700 -0.113 0.000 1.000 203 T CA -0.418 61.612 62.100 -0.117 0.000 0.977 203 T CB 2.048 70.859 68.868 -0.095 0.000 0.979 203 T HN 0.427 nan 8.240 nan 0.000 0.446 204 T N 3.033 117.543 114.554 -0.073 0.000 2.817 204 T HA 0.457 4.806 4.350 -0.002 0.000 0.293 204 T C -0.170 174.498 174.700 -0.052 0.000 0.964 204 T CA -0.458 61.611 62.100 -0.052 0.000 1.085 204 T CB 0.487 69.340 68.868 -0.025 0.000 0.921 204 T HN 0.504 nan 8.240 nan 0.000 0.502 205 S N 2.664 118.332 115.700 -0.054 0.000 2.746 205 S HA 0.364 4.833 4.470 -0.002 0.000 0.273 205 S C -0.262 174.304 174.600 -0.056 0.000 1.172 205 S CA -0.713 57.454 58.200 -0.055 0.000 1.116 205 S CB 0.967 64.131 63.200 -0.061 0.000 1.057 205 S HN 0.477 nan 8.310 nan 0.000 0.483 206 V N 4.015 123.896 119.914 -0.054 0.000 2.465 206 V HA 0.452 4.571 4.120 -0.002 0.000 0.279 206 V C -0.232 175.826 176.094 -0.060 0.000 1.045 206 V CA -0.606 61.654 62.300 -0.067 0.000 0.938 206 V CB 1.316 33.100 31.823 -0.064 0.000 0.986 206 V HN 0.753 nan 8.190 nan 0.000 0.467 207 L N 6.093 127.276 121.223 -0.066 0.000 2.316 207 L HA 0.726 5.065 4.340 -0.002 0.000 0.280 207 L C 0.087 176.941 176.870 -0.027 0.000 1.006 207 L CA 0.194 55.011 54.840 -0.037 0.000 0.836 207 L CB 1.862 43.912 42.059 -0.016 0.000 1.221 207 L HN 0.789 nan 8.230 nan 0.000 0.418 208 T N 3.154 117.693 114.554 -0.026 0.000 2.792 208 T HA 0.641 4.990 4.350 -0.002 0.000 0.280 208 T C -0.526 174.161 174.700 -0.022 0.000 0.990 208 T CA -0.428 61.659 62.100 -0.021 0.000 0.960 208 T CB 1.394 70.242 68.868 -0.035 0.000 0.939 208 T HN 0.723 nan 8.240 nan 0.000 0.439 209 V N 2.491 122.388 119.914 -0.029 0.000 2.581 209 V HA 0.581 4.700 4.120 -0.002 0.000 0.303 209 V C 0.181 176.241 176.094 -0.057 0.000 1.041 209 V CA -0.704 61.556 62.300 -0.066 0.000 0.907 209 V CB 0.528 32.263 31.823 -0.146 0.000 0.994 209 V HN 1.158 nan 8.190 nan 0.000 0.442 210 N N 4.127 122.797 118.700 -0.050 0.000 2.714 210 N HA -0.257 4.482 4.740 -0.002 0.000 0.252 210 N C 0.548 176.044 175.510 -0.024 0.000 1.014 210 N CA 0.931 53.958 53.050 -0.037 0.000 0.735 210 N CB -1.560 36.901 38.487 -0.043 0.000 0.924 210 N HN 1.072 nan 8.380 nan 0.000 0.540 211 N N -1.228 117.459 118.700 -0.022 0.000 2.741 211 N HA -0.258 4.481 4.740 -0.002 0.000 0.251 211 N C -0.828 174.675 175.510 -0.011 0.000 1.112 211 N CA 1.332 54.373 53.050 -0.015 0.000 0.750 211 N CB -0.221 38.260 38.487 -0.010 0.000 1.119 211 N HN 0.530 nan 8.380 nan 0.000 0.561 212 K N 0.403 120.796 120.400 -0.012 0.000 2.482 212 K HA 0.535 4.855 4.320 -0.002 0.000 0.251 212 K C -0.876 175.712 176.600 -0.019 0.000 0.936 212 K CA -0.266 56.018 56.287 -0.006 0.000 0.791 212 K CB 1.639 34.149 32.500 0.017 0.000 1.213 212 K HN 0.070 nan 8.250 nan 0.000 0.428 213 A N 3.566 126.351 122.820 -0.057 0.000 2.505 213 A HA 0.023 4.342 4.320 -0.002 0.000 0.271 213 A C 0.373 177.843 177.584 -0.189 0.000 1.112 213 A CA 0.226 52.191 52.037 -0.119 0.000 0.781 213 A CB -0.320 18.583 19.000 -0.162 0.000 1.059 213 A HN 0.916 nan 8.150 nan 0.000 0.508 214 H N 2.382 121.312 119.070 -0.232 0.000 2.520 214 H HA 0.426 4.981 4.556 -0.002 0.000 0.279 214 H C 0.300 175.436 175.328 -0.321 0.000 0.990 214 H CA 1.496 57.405 56.048 -0.232 0.000 1.288 214 H CB 0.145 29.852 29.762 -0.091 0.000 1.446 214 H HN 0.716 nan 8.280 nan 0.000 0.538 215 M N -0.404 119.005 119.600 -0.318 0.000 2.605 215 M HA 0.361 4.840 4.480 -0.002 0.000 0.281 215 M C -2.226 173.935 176.300 -0.232 0.000 1.166 215 M CA -0.715 54.389 55.300 -0.327 0.000 0.875 215 M CB 1.579 34.044 32.600 -0.225 0.000 1.732 215 M HN -0.203 nan 8.290 nan 0.000 0.504 216 V N 2.541 122.322 119.914 -0.222 0.000 2.487 216 V HA 0.677 4.796 4.120 -0.002 0.000 0.298 216 V C -0.615 175.437 176.094 -0.070 0.000 1.028 216 V CA -0.204 62.015 62.300 -0.134 0.000 0.860 216 V CB 2.280 34.012 31.823 -0.153 0.000 0.991 216 V HN 0.967 nan 8.190 nan 0.000 0.427 217 T N 6.916 121.429 114.554 -0.069 0.000 2.856 217 T HA 0.773 5.122 4.350 -0.002 0.000 0.283 217 T C -0.724 173.918 174.700 -0.096 0.000 1.008 217 T CA -0.421 61.621 62.100 -0.097 0.000 0.997 217 T CB 1.230 70.036 68.868 -0.103 0.000 0.992 217 T HN 0.405 nan 8.240 nan 0.000 0.454 218 L N 2.073 123.198 121.223 -0.163 0.000 2.422 218 L HA 0.580 4.919 4.340 -0.002 0.000 0.264 218 L C -1.230 175.342 176.870 -0.497 0.000 0.984 218 L CA -1.227 53.432 54.840 -0.301 0.000 0.819 218 L CB 2.234 44.111 42.059 -0.304 0.000 1.330 218 L HN 0.559 nan 8.230 nan 0.000 0.410 219 D N 1.308 121.426 120.400 -0.470 0.000 2.329 219 D HA 0.471 5.110 4.640 -0.002 0.000 0.232 219 D C -1.171 174.801 176.300 -0.546 0.000 1.088 219 D CA -0.114 53.638 54.000 -0.413 0.000 0.835 219 D CB 0.920 41.588 40.800 -0.219 0.000 1.078 219 D HN 0.212 nan 8.370 nan 0.000 0.495 220 Y N 0.986 121.042 120.300 -0.408 0.000 2.323 220 Y HA 0.478 5.027 4.550 -0.001 0.000 0.331 220 Y C 0.608 176.219 175.900 -0.482 0.000 1.092 220 Y CA -0.598 57.156 58.100 -0.576 0.000 1.150 220 Y CB 1.709 39.431 38.460 -1.231 0.000 1.200 220 Y HN 0.176 nan 8.280 nan 0.000 0.472 221 T N 3.005 117.482 114.554 -0.127 0.000 3.008 221 T HA 0.325 4.674 4.350 -0.002 0.000 0.328 221 T C -1.022 173.627 174.700 -0.084 0.000 1.020 221 T CA -0.725 61.322 62.100 -0.089 0.000 1.043 221 T CB 0.153 68.935 68.868 -0.145 0.000 1.010 221 T HN 0.347 nan 8.240 nan 0.000 0.466 222 V N 3.407 123.360 119.914 0.065 0.000 2.334 222 V HA 0.368 4.487 4.120 -0.002 0.000 0.267 222 V C 0.704 176.843 176.094 0.075 0.000 1.040 222 V CA -0.957 61.399 62.300 0.094 0.000 0.866 222 V CB 1.038 33.021 31.823 0.268 0.000 1.019 222 V HN 0.816 nan 8.190 nan 0.000 0.468 223 Q N 5.062 124.805 119.800 -0.095 0.000 2.359 223 Q HA 0.167 4.506 4.340 -0.002 0.000 0.249 223 Q C -0.290 175.818 176.000 0.180 0.000 1.181 223 Q CA -0.291 55.529 55.803 0.028 0.000 0.897 223 Q CB 1.136 29.765 28.738 -0.182 0.000 1.424 223 Q HN 0.813 nan 8.270 nan 0.000 0.478 224 V N 3.263 123.329 119.914 0.253 0.000 2.555 224 V HA 0.318 4.437 4.120 -0.002 0.000 0.286 224 V C -2.143 174.046 176.094 0.157 0.000 1.044 224 V CA -1.891 60.515 62.300 0.177 0.000 1.026 224 V CB 0.006 31.930 31.823 0.167 0.000 0.981 224 V HN 0.646 nan 8.190 nan 0.000 0.480 225 P HA 0.237 nan 4.420 nan 0.000 0.261 225 P C 0.990 178.341 177.300 0.084 0.000 1.165 225 P CA 2.070 65.224 63.100 0.091 0.000 0.759 225 P CB 0.247 31.988 31.700 0.068 0.000 0.772 226 G N 3.233 112.079 108.800 0.077 0.000 3.597 226 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.256 226 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.256 226 G C 0.552 175.482 174.900 0.049 0.000 1.792 226 G CA 0.396 45.529 45.100 0.056 0.000 1.219 226 G HN 1.077 nan 8.290 nan 0.000 0.577 227 A N 0.185 123.027 122.820 0.037 0.000 2.832 227 A HA 0.475 4.794 4.320 -0.002 0.000 0.280 227 A C 1.786 179.348 177.584 -0.038 0.000 1.464 227 A CA 1.901 53.928 52.037 -0.017 0.000 0.804 227 A CB -1.688 17.284 19.000 -0.047 0.000 1.020 227 A HN 3.223 nan 8.150 nan 0.000 0.563 228 G N -1.962 106.832 108.800 -0.010 0.000 2.396 228 G HA2 0.335 4.294 3.960 -0.002 0.000 0.254 228 G HA3 0.335 4.294 3.960 -0.002 0.000 0.254 228 G C -0.193 174.708 174.900 0.002 0.000 1.248 228 G CA 0.393 45.486 45.100 -0.012 0.000 1.033 228 G HN 2.152 nan 8.290 nan 0.000 0.502 229 R N 0.172 120.672 120.500 0.001 0.000 2.747 229 R HA 0.484 4.823 4.340 -0.002 0.000 0.278 229 R C -0.478 175.830 176.300 0.013 0.000 1.153 229 R CA 0.246 56.350 56.100 0.008 0.000 1.206 229 R CB 0.014 30.317 30.300 0.005 0.000 1.161 229 R HN 0.408 nan 8.270 nan 0.000 0.589 230 D N 0.149 120.559 120.400 0.017 0.000 2.389 230 D HA 0.219 4.859 4.640 -0.002 0.000 0.263 230 D C 0.428 176.742 176.300 0.022 0.000 1.255 230 D CA 1.632 55.645 54.000 0.022 0.000 0.914 230 D CB 0.368 41.180 40.800 0.020 0.000 1.116 230 D HN 0.860 nan 8.370 nan 0.000 0.502 231 G N 1.209 110.027 108.800 0.030 0.000 2.742 231 G HA2 0.214 4.173 3.960 -0.002 0.000 0.257 231 G HA3 0.214 4.173 3.960 -0.002 0.000 0.257 231 G C -0.224 174.686 174.900 0.017 0.000 1.143 231 G CA -0.259 44.860 45.100 0.031 0.000 1.064 231 G HN 0.845 nan 8.290 nan 0.000 0.529 232 A N 1.223 124.049 122.820 0.010 0.000 2.437 232 A HA 0.938 5.257 4.320 -0.002 0.000 0.293 232 A C -2.215 175.313 177.584 -0.094 0.000 1.038 232 A CA -1.013 51.005 52.037 -0.031 0.000 0.708 232 A CB 2.374 21.353 19.000 -0.035 0.000 1.251 232 A HN 0.417 nan 8.150 nan 0.000 0.409 233 P HA 0.584 nan 4.420 nan 0.000 0.276 233 P C 0.371 177.328 177.300 -0.573 0.000 1.252 233 P CA 0.429 63.261 63.100 -0.446 0.000 0.802 233 P CB 1.148 32.688 31.700 -0.268 0.000 1.035 234 G N 0.380 108.538 108.800 -1.069 0.000 2.508 234 G HA2 0.141 4.100 3.960 -0.002 0.000 0.232 234 G HA3 0.141 4.100 3.960 -0.002 0.000 0.232 234 G C -0.726 173.891 174.900 -0.472 0.000 1.450 234 G CA -0.804 43.944 45.100 -0.588 0.000 0.923 234 G HN 0.303 nan 8.290 nan 0.000 0.559 235 F N 0.371 120.351 119.950 0.050 0.000 2.461 235 F HA 0.867 5.393 4.527 -0.002 0.000 0.332 235 F C 0.988 176.839 175.800 0.085 0.000 1.073 235 F CA -1.402 56.638 58.000 0.067 0.000 1.017 235 F CB 0.708 39.748 39.000 0.067 0.000 1.301 235 F HN 0.127 nan 8.300 nan 0.000 0.492 236 S N 0.508 116.411 115.700 0.339 0.000 2.564 236 S HA 0.294 4.764 4.470 -0.002 0.000 0.278 236 S C -0.474 174.307 174.600 0.301 0.000 1.333 236 S CA -0.529 57.836 58.200 0.276 0.000 1.048 236 S CB 0.002 63.367 63.200 0.275 0.000 0.900 236 S HN 0.395 nan 8.310 nan 0.000 0.505 237 K N 3.695 124.251 120.400 0.260 0.000 2.376 237 K HA 0.523 4.842 4.320 -0.002 0.000 0.257 237 K C -0.913 175.862 176.600 0.291 0.000 0.939 237 K CA -0.439 55.980 56.287 0.220 0.000 0.809 237 K CB 1.138 33.730 32.500 0.153 0.000 1.121 237 K HN 0.654 nan 8.250 nan 0.000 0.425 238 F N 0.376 120.402 119.950 0.127 0.000 2.672 238 F HA 0.571 5.097 4.527 -0.001 0.000 0.311 238 F C -1.157 174.746 175.800 0.171 0.000 1.113 238 F CA -1.117 56.947 58.000 0.108 0.000 0.996 238 F CB 1.482 40.534 39.000 0.086 0.000 1.286 238 F HN 0.423 nan 8.300 nan 0.000 0.441 239 R N 4.131 124.732 120.500 0.168 0.000 2.807 239 R HA 0.854 5.193 4.340 -0.002 0.000 0.276 239 R C -2.388 174.032 176.300 0.199 0.000 0.979 239 R CA -0.781 55.348 56.100 0.049 0.000 0.928 239 R CB 2.136 32.388 30.300 -0.079 0.000 1.191 239 R HN 0.752 nan 8.270 nan 0.000 0.471 240 L N 0.851 122.180 121.223 0.175 0.000 2.309 240 L HA 0.586 4.925 4.340 -0.002 0.000 0.261 240 L C -0.842 175.822 176.870 -0.344 0.000 1.021 240 L CA -0.632 54.185 54.840 -0.038 0.000 0.823 240 L CB 2.512 44.613 42.059 0.070 0.000 1.366 240 L HN 0.834 nan 8.230 nan 0.000 0.423 241 S N 0.875 116.240 115.700 -0.559 0.000 2.647 241 S HA 0.733 5.202 4.470 -0.002 0.000 0.300 241 S C -1.305 172.943 174.600 -0.587 0.000 1.129 241 S CA -0.474 57.445 58.200 -0.469 0.000 1.029 241 S CB 1.120 64.182 63.200 -0.230 0.000 1.007 241 S HN 0.313 nan 8.310 nan 0.000 0.484 242 Y N 0.409 120.681 120.300 -0.047 0.000 2.621 242 Y HA 0.537 5.086 4.550 -0.001 0.000 0.334 242 Y C -0.452 175.361 175.900 -0.144 0.000 1.074 242 Y CA -1.342 56.745 58.100 -0.022 0.000 1.149 242 Y CB 0.701 39.242 38.460 0.135 0.000 1.302 242 Y HN 0.686 nan 8.280 nan 0.000 0.501 243 Y N 4.624 124.904 120.300 -0.034 0.000 2.367 243 Y HA 0.371 4.920 4.550 -0.001 0.000 0.342 243 Y C -2.365 173.251 175.900 -0.474 0.000 0.979 243 Y CA -3.045 54.910 58.100 -0.241 0.000 1.161 243 Y CB 1.139 39.483 38.460 -0.194 0.000 1.155 243 Y HN 0.250 nan 8.280 nan 0.000 0.503 244 P HA -0.006 nan 4.420 nan 0.000 0.266 244 P C -1.172 176.005 177.300 -0.204 0.000 1.419 244 P CA 0.574 63.133 63.100 -0.900 0.000 1.112 244 P CB -0.400 30.939 31.700 -0.603 0.000 1.438 245 H N 1.785 121.033 119.070 0.297 0.000 2.723 245 H HA 0.189 4.744 4.556 -0.001 0.000 0.294 245 H C 0.400 175.813 175.328 0.141 0.000 1.079 245 H CA -0.299 55.959 56.048 0.349 0.000 1.411 245 H CB 0.410 30.398 29.762 0.377 0.000 1.439 245 H HN 0.406 nan 8.280 nan 0.000 0.474 246 C N 4.456 123.932 119.300 0.293 0.000 2.534 246 C HA -0.026 4.433 4.460 -0.002 0.000 0.385 246 C C 1.912 176.988 174.990 0.143 0.000 1.264 246 C CA -0.596 58.533 59.018 0.186 0.000 2.342 246 C CB 0.442 28.277 27.740 0.159 0.000 2.564 246 C HN 0.820 nan 8.230 nan 0.000 0.603 247 L N 3.416 124.674 121.223 0.059 0.000 1.951 247 L HA -0.176 4.163 4.340 -0.002 0.000 0.222 247 L C 2.539 179.474 176.870 0.108 0.000 1.078 247 L CA 2.744 57.578 54.840 -0.010 0.000 0.778 247 L CB -1.651 40.218 42.059 -0.316 0.000 0.893 247 L HN 0.867 nan 8.230 nan 0.000 0.436 248 A N -1.395 121.466 122.820 0.068 0.000 1.870 248 A HA -0.362 3.957 4.320 -0.002 0.000 0.219 248 A C 2.568 180.215 177.584 0.105 0.000 1.224 248 A CA 3.266 55.347 52.037 0.073 0.000 0.650 248 A CB -1.528 17.511 19.000 0.064 0.000 0.836 248 A HN 0.615 nan 8.150 nan 0.000 0.454 249 S N -1.931 113.853 115.700 0.140 0.000 2.370 249 S HA -0.189 4.280 4.470 -0.002 0.000 0.226 249 S C 1.818 176.503 174.600 0.141 0.000 1.033 249 S CA 1.784 60.075 58.200 0.153 0.000 1.011 249 S CB -0.548 62.787 63.200 0.225 0.000 0.852 249 S HN 0.502 nan 8.310 nan 0.000 0.457 250 F N 1.995 121.976 119.950 0.052 0.000 2.146 250 F HA -0.037 4.489 4.527 -0.002 0.000 0.298 250 F C 2.575 178.358 175.800 -0.029 0.000 1.096 250 F CA 1.963 59.928 58.000 -0.060 0.000 1.275 250 F CB -0.875 38.038 39.000 -0.144 0.000 1.008 250 F HN 0.205 nan 8.300 nan 0.000 0.480 251 T N -0.325 114.390 114.554 0.269 0.000 2.635 251 T HA -0.294 4.055 4.350 -0.002 0.000 0.267 251 T C 1.868 176.566 174.700 -0.004 0.000 1.040 251 T CA 1.852 64.036 62.100 0.139 0.000 1.156 251 T CB -0.465 68.378 68.868 -0.042 0.000 0.863 251 T HN 0.382 nan 8.240 nan 0.000 0.430 252 E N 0.171 120.367 120.200 -0.008 0.000 2.023 252 E HA -0.152 4.197 4.350 -0.002 0.000 0.196 252 E C 2.247 178.820 176.600 -0.046 0.000 1.003 252 E CA 1.004 57.394 56.400 -0.016 0.000 0.809 252 E CB -0.194 29.509 29.700 0.005 0.000 0.755 252 E HN 0.150 nan 8.360 nan 0.000 0.449 253 L N 0.685 121.846 121.223 -0.103 0.000 2.021 253 L HA -0.194 4.145 4.340 -0.002 0.000 0.215 253 L C 2.498 179.196 176.870 -0.287 0.000 1.074 253 L CA 1.395 56.114 54.840 -0.203 0.000 0.760 253 L CB -0.998 40.872 42.059 -0.314 0.000 0.889 253 L HN 0.124 nan 8.230 nan 0.000 0.433 254 V N -1.275 118.430 119.914 -0.348 0.000 2.379 254 V HA -0.294 3.825 4.120 -0.002 0.000 0.245 254 V C 2.487 178.601 176.094 0.033 0.000 1.044 254 V CA 1.680 63.824 62.300 -0.260 0.000 1.036 254 V CB -0.038 31.684 31.823 -0.168 0.000 0.664 254 V HN 0.590 nan 8.190 nan 0.000 0.453 255 Q N -0.559 119.336 119.800 0.158 0.000 2.119 255 Q HA -0.255 4.084 4.340 -0.002 0.000 0.201 255 Q C 2.176 178.270 176.000 0.157 0.000 0.972 255 Q CA 1.898 57.851 55.803 0.250 0.000 0.847 255 Q CB -0.107 28.750 28.738 0.199 0.000 0.903 255 Q HN 0.825 nan 8.270 nan 0.000 0.433 256 E N 0.239 120.466 120.200 0.044 0.000 2.268 256 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 256 E C 1.745 178.326 176.600 -0.032 0.000 0.995 256 E CA 0.789 57.197 56.400 0.013 0.000 0.836 256 E CB -0.037 29.653 29.700 -0.016 0.000 0.763 256 E HN 0.329 nan 8.360 nan 0.000 0.491 257 A N 0.612 123.360 122.820 -0.120 0.000 1.908 257 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 257 A C 1.489 178.885 177.584 -0.313 0.000 1.181 257 A CA 1.204 53.063 52.037 -0.297 0.000 0.627 257 A CB -0.706 17.974 19.000 -0.533 0.000 0.818 257 A HN 0.398 nan 8.150 nan 0.000 0.445 258 F N -0.113 119.821 119.950 -0.026 0.000 2.664 258 F HA 0.371 4.897 4.527 -0.002 0.000 0.301 258 F C 1.699 177.501 175.800 0.003 0.000 1.126 258 F CA 0.230 58.225 58.000 -0.008 0.000 1.373 258 F CB -0.363 38.638 39.000 0.001 0.000 1.042 258 F HN 0.318 nan 8.300 nan 0.000 0.535 259 G N 0.550 109.420 108.800 0.118 0.000 2.305 259 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.287 259 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.287 259 G C 1.365 176.322 174.900 0.094 0.000 1.036 259 G CA 0.316 45.465 45.100 0.082 0.000 0.887 259 G HN 1.122 nan 8.290 nan 0.000 0.505 260 G N -0.984 107.887 108.800 0.118 0.000 2.284 260 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.261 260 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.261 260 G C 0.669 175.622 174.900 0.089 0.000 0.997 260 G CA 0.818 45.975 45.100 0.095 0.000 0.621 260 G HN 1.286 nan 8.290 nan 0.000 0.534 261 R N 0.839 121.399 120.500 0.100 0.000 2.891 261 R HA 0.512 4.851 4.340 -0.002 0.000 0.248 261 R C 0.394 176.708 176.300 0.024 0.000 1.439 261 R CA 0.510 56.648 56.100 0.064 0.000 1.288 261 R CB -0.403 29.938 30.300 0.068 0.000 1.212 261 R HN 0.981 nan 8.270 nan 0.000 0.605 262 C N -0.916 118.375 119.300 -0.014 0.000 3.231 262 C HA 0.294 4.753 4.460 -0.002 0.000 0.343 262 C C -1.329 173.631 174.990 -0.050 0.000 1.349 262 C CA -1.150 57.790 59.018 -0.130 0.000 1.209 262 C CB 1.939 29.526 27.740 -0.255 0.000 1.475 262 C HN 0.695 nan 8.230 nan 0.000 0.460 263 Q N 1.236 120.987 119.800 -0.080 0.000 2.425 263 Q HA 0.356 4.695 4.340 -0.002 0.000 0.254 263 Q C -0.754 175.260 176.000 0.024 0.000 1.032 263 Q CA -0.143 55.659 55.803 -0.001 0.000 0.798 263 Q CB 0.695 29.430 28.738 -0.004 0.000 1.210 263 Q HN 0.764 nan 8.270 nan 0.000 0.491 264 H N 1.187 120.267 119.070 0.016 0.000 2.582 264 H HA 0.390 4.945 4.556 -0.002 0.000 0.345 264 H C -1.050 174.316 175.328 0.063 0.000 1.104 264 H CA 0.346 56.428 56.048 0.057 0.000 1.390 264 H CB 1.600 31.418 29.762 0.093 0.000 1.461 264 H HN 0.468 nan 8.280 nan 0.000 0.551 265 S N 3.742 119.482 115.700 0.067 0.000 2.614 265 S HA 0.332 4.801 4.470 -0.002 0.000 0.275 265 S C -1.552 173.083 174.600 0.059 0.000 1.161 265 S CA -0.648 57.633 58.200 0.135 0.000 0.969 265 S CB 1.022 64.267 63.200 0.075 0.000 1.059 265 S HN 0.472 nan 8.310 nan 0.000 0.482 266 V N 6.890 126.871 119.914 0.113 0.000 2.540 266 V HA 0.732 4.851 4.120 -0.002 0.000 0.302 266 V C -1.286 174.842 176.094 0.057 0.000 1.035 266 V CA -0.571 61.692 62.300 -0.062 0.000 0.873 266 V CB 1.320 33.045 31.823 -0.163 0.000 0.992 266 V HN 0.853 nan 8.190 nan 0.000 0.428 267 L N 5.685 126.923 121.223 0.026 0.000 2.322 267 L HA 0.743 5.082 4.340 -0.002 0.000 0.269 267 L C 1.338 178.241 176.870 0.054 0.000 1.012 267 L CA -0.081 54.811 54.840 0.087 0.000 0.815 267 L CB 1.672 43.761 42.059 0.050 0.000 1.295 267 L HN 0.688 nan 8.230 nan 0.000 0.438 268 G N -0.435 108.423 108.800 0.097 0.000 2.688 268 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.211 268 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.211 268 G C -0.147 174.589 174.900 -0.274 0.000 1.399 268 G CA 0.418 45.529 45.100 0.019 0.000 0.901 268 G HN 0.646 nan 8.290 nan 0.000 0.555 269 D N -0.612 119.653 120.400 -0.225 0.000 3.010 269 D HA 0.433 5.072 4.640 -0.002 0.000 0.347 269 D C -0.433 175.600 176.300 -0.445 0.000 1.340 269 D CA -0.611 53.147 54.000 -0.402 0.000 0.858 269 D CB -0.402 40.323 40.800 -0.124 0.000 1.111 269 D HN 0.282 nan 8.370 nan 0.000 0.482 270 F N -0.968 118.745 119.950 -0.395 0.000 2.852 270 F HA -0.272 4.254 4.527 -0.002 0.000 0.289 270 F C 0.505 176.177 175.800 -0.213 0.000 0.780 270 F CA 0.193 57.853 58.000 -0.566 0.000 1.431 270 F CB -1.069 37.539 39.000 -0.653 0.000 1.567 270 F HN -0.030 nan 8.300 nan 0.000 0.437 271 K N 0.332 120.722 120.400 -0.017 0.000 2.508 271 K HA 0.506 4.825 4.320 -0.002 0.000 0.260 271 K C -2.610 174.029 176.600 0.065 0.000 0.949 271 K CA -2.067 54.234 56.287 0.023 0.000 0.834 271 K CB 2.258 34.706 32.500 -0.087 0.000 1.365 271 K HN -0.324 nan 8.250 nan 0.000 0.437 272 P HA -0.075 nan 4.420 nan 0.000 0.269 272 P C -1.443 175.953 177.300 0.160 0.000 1.217 272 P CA 0.186 63.361 63.100 0.124 0.000 0.783 272 P CB 0.270 32.024 31.700 0.090 0.000 0.898 273 Y N 2.276 122.621 120.300 0.075 0.000 2.331 273 Y HA 0.364 4.913 4.550 -0.002 0.000 0.334 273 Y C -0.122 175.837 175.900 0.099 0.000 0.960 273 Y CA -0.919 57.248 58.100 0.112 0.000 1.130 273 Y CB 1.395 39.975 38.460 0.199 0.000 1.164 273 Y HN 0.232 nan 8.280 nan 0.000 0.458 274 R N 6.948 127.194 120.500 -0.423 0.000 2.343 274 R HA 0.434 4.773 4.340 -0.002 0.000 0.320 274 R C -3.111 172.872 176.300 -0.527 0.000 0.956 274 R CA -2.156 53.764 56.100 -0.300 0.000 0.836 274 R CB 1.235 31.447 30.300 -0.148 0.000 1.151 274 R HN 0.454 nan 8.270 nan 0.000 0.450 275 P HA -0.127 nan 4.420 nan 0.000 0.263 275 P C 0.897 178.134 177.300 -0.105 0.000 1.175 275 P CA 1.354 64.392 63.100 -0.103 0.000 0.761 275 P CB 0.432 32.171 31.700 0.064 0.000 0.794 276 G N 1.560 110.333 108.800 -0.045 0.000 2.267 276 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.257 276 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.257 276 G C 0.320 175.193 174.900 -0.045 0.000 0.998 276 G CA 0.397 45.488 45.100 -0.015 0.000 0.620 276 G HN 0.882 nan 8.290 nan 0.000 0.529 277 Q N 0.711 120.431 119.800 -0.134 0.000 2.310 277 Q HA 0.425 4.764 4.340 -0.002 0.000 0.315 277 Q C 1.642 177.634 176.000 -0.013 0.000 1.081 277 Q CA 0.962 56.706 55.803 -0.098 0.000 0.981 277 Q CB 0.756 29.384 28.738 -0.184 0.000 1.184 277 Q HN 1.177 nan 8.270 nan 0.000 0.389 278 A N 4.614 127.445 122.820 0.017 0.000 1.892 278 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 278 A C 0.783 178.401 177.584 0.056 0.000 1.188 278 A CA 1.341 53.400 52.037 0.037 0.000 0.631 278 A CB -0.960 18.062 19.000 0.037 0.000 0.822 278 A HN 0.888 nan 8.150 nan 0.000 0.447 279 Y N 0.060 120.337 120.300 -0.039 0.000 2.811 279 Y HA 0.207 4.756 4.550 -0.001 0.000 0.334 279 Y C -0.034 175.845 175.900 -0.034 0.000 1.247 279 Y CA 0.385 58.459 58.100 -0.044 0.000 1.526 279 Y CB 0.402 38.834 38.460 -0.046 0.000 1.284 279 Y HN 0.012 nan 8.280 nan 0.000 0.586 280 V N 9.720 129.076 119.914 -0.931 0.000 2.318 280 V HA 0.252 4.371 4.120 -0.002 0.000 0.271 280 V C -2.007 173.368 176.094 -1.198 0.000 1.030 280 V CA -1.861 59.961 62.300 -0.796 0.000 0.844 280 V CB 0.898 32.307 31.823 -0.691 0.000 1.015 280 V HN 0.671 nan 8.190 nan 0.000 0.460 281 P HA 0.124 nan 4.420 nan 0.000 0.276 281 P C 0.655 177.597 177.300 -0.596 0.000 1.230 281 P CA -0.089 62.692 63.100 -0.531 0.000 0.776 281 P CB 1.447 32.790 31.700 -0.595 0.000 0.888 282 C N 3.325 122.372 119.300 -0.421 0.000 2.492 282 C HA 0.092 4.551 4.460 -0.002 0.000 0.279 282 C C 0.551 175.206 174.990 -0.558 0.000 1.335 282 C CA 0.744 59.529 59.018 -0.389 0.000 1.734 282 C CB -1.143 26.508 27.740 -0.149 0.000 2.027 282 C HN 0.486 nan 8.230 nan 0.000 0.496 283 Y N -2.020 117.939 120.300 -0.568 0.000 2.662 283 Y HA 0.570 5.119 4.550 -0.001 0.000 0.335 283 Y C -0.527 174.885 175.900 -0.813 0.000 1.066 283 Y CA -1.015 56.755 58.100 -0.550 0.000 1.116 283 Y CB 1.000 39.178 38.460 -0.470 0.000 1.308 283 Y HN -0.039 nan 8.280 nan 0.000 0.502 284 F N 2.542 122.307 119.950 -0.308 0.000 2.553 284 F HA 0.426 4.952 4.527 -0.002 0.000 0.335 284 F C -1.064 174.471 175.800 -0.442 0.000 1.148 284 F CA -0.877 56.844 58.000 -0.466 0.000 0.963 284 F CB 1.066 39.717 39.000 -0.582 0.000 1.217 284 F HN 0.076 nan 8.300 nan 0.000 0.441 285 I N 3.945 124.383 120.570 -0.219 0.000 2.297 285 I HA 0.202 4.372 4.170 -0.002 0.000 0.291 285 I C 0.165 176.256 176.117 -0.043 0.000 1.033 285 I CA -0.530 60.689 61.300 -0.134 0.000 1.253 285 I CB 0.092 37.955 38.000 -0.228 0.000 1.396 285 I HN 0.528 nan 8.210 nan 0.000 0.476 286 H N 5.355 124.407 119.070 -0.030 0.000 2.562 286 H HA 0.453 5.008 4.556 -0.002 0.000 0.314 286 H C -0.595 174.696 175.328 -0.061 0.000 1.079 286 H CA -0.469 55.555 56.048 -0.040 0.000 1.349 286 H CB 2.265 32.040 29.762 0.022 0.000 1.432 286 H HN 0.283 nan 8.280 nan 0.000 0.479 287 V N 5.940 125.825 119.914 -0.049 0.000 2.409 287 V HA 0.212 4.331 4.120 -0.002 0.000 0.291 287 V C -0.232 175.766 176.094 -0.161 0.000 1.020 287 V CA -0.728 61.538 62.300 -0.058 0.000 0.848 287 V CB 1.629 33.450 31.823 -0.003 0.000 0.990 287 V HN 0.488 nan 8.190 nan 0.000 0.430 288 L N 3.965 125.089 121.223 -0.166 0.000 2.354 288 L HA 0.687 5.026 4.340 -0.002 0.000 0.269 288 L C -0.340 176.355 176.870 -0.291 0.000 1.005 288 L CA -0.755 53.932 54.840 -0.255 0.000 0.819 288 L CB 2.010 43.871 42.059 -0.330 0.000 1.311 288 L HN 0.704 nan 8.230 nan 0.000 0.423 289 K N 2.151 122.377 120.400 -0.290 0.000 2.559 289 K HA 0.287 4.606 4.320 -0.002 0.000 0.249 289 K C -0.407 176.027 176.600 -0.277 0.000 0.958 289 K CA -0.539 55.621 56.287 -0.211 0.000 0.901 289 K CB 1.275 33.746 32.500 -0.047 0.000 1.124 289 K HN 0.435 nan 8.250 nan 0.000 0.437 290 K N 1.677 121.884 120.400 -0.322 0.000 2.485 290 K HA -0.022 4.297 4.320 -0.002 0.000 0.277 290 K C 0.294 176.836 176.600 -0.097 0.000 0.990 290 K CA 0.986 57.125 56.287 -0.246 0.000 0.994 290 K CB 0.580 33.026 32.500 -0.090 0.000 0.906 290 K HN 0.816 nan 8.250 nan 0.000 0.488 291 T N -0.713 113.807 114.554 -0.057 0.000 3.087 291 T HA 0.275 4.625 4.350 -0.002 0.000 0.283 291 T C 0.377 175.082 174.700 0.008 0.000 0.956 291 T CA -0.212 61.877 62.100 -0.018 0.000 0.894 291 T CB 0.682 69.539 68.868 -0.018 0.000 1.160 291 T HN 0.517 nan 8.240 nan 0.000 0.532 292 G N 0.000 108.816 108.800 0.026 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 292 G CA 0.000 45.124 45.100 0.040 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925