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 1yd9_1_A DATA FIRST_RESID 6 DATA SEQUENCE GFTVLSTKSL FLGQKLQVVQ ADIASIDSDA VVHPTNTDFY IGGEVGSTLE DATA SEQUENCE KKGGKEFVEA VLELRKKNGP LEVAGAAVSA GHGLPAKFVI HCNSPVWGSD DATA SEQUENCE KCEELLEKTV KNCLALADDR KLKSIAFPSI GSGRNGFPKQ TAAQLILKAI DATA SEQUENCE SSYFVSTMSS SIKTVYFVLF DSESIGIYVQ EMAKLDAN 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 6 G C 0.000 174.849 174.900 -0.084 0.000 0.946 6 G CA 0.000 45.007 45.100 -0.154 0.000 0.502 7 F N 1.945 121.862 119.950 -0.054 0.000 2.525 7 F HA 0.865 5.392 4.527 0.001 0.000 0.346 7 F C -0.030 175.753 175.800 -0.029 0.000 1.072 7 F CA -0.815 57.153 58.000 -0.053 0.000 1.033 7 F CB 1.062 40.006 39.000 -0.092 0.000 1.324 7 F HN 0.093 nan 8.300 nan 0.000 0.491 8 T N -0.554 114.224 114.554 0.373 0.000 2.840 8 T HA 0.609 4.959 4.350 0.001 0.000 0.287 8 T C -0.927 173.951 174.700 0.296 0.000 0.991 8 T CA -0.756 61.487 62.100 0.237 0.000 0.964 8 T CB 0.745 69.682 68.868 0.116 0.000 0.954 8 T HN 0.667 nan 8.240 nan 0.000 0.438 9 V N 5.294 125.384 119.914 0.292 0.000 2.585 9 V HA 0.133 4.254 4.120 0.001 0.000 0.296 9 V C 1.376 177.559 176.094 0.149 0.000 1.035 9 V CA -0.087 62.360 62.300 0.246 0.000 1.084 9 V CB 0.370 32.343 31.823 0.251 0.000 0.953 9 V HN 0.906 nan 8.190 nan 0.000 0.483 10 L N 3.091 124.388 121.223 0.124 0.000 2.298 10 L HA 0.234 4.575 4.340 0.001 0.000 0.209 10 L C 0.982 177.902 176.870 0.084 0.000 1.084 10 L CA 0.783 55.676 54.840 0.089 0.000 0.816 10 L CB 0.274 42.376 42.059 0.072 0.000 0.967 10 L HN 0.694 nan 8.230 nan 0.000 0.460 11 S N -1.318 114.443 115.700 0.102 0.000 2.537 11 S HA 0.541 5.012 4.470 0.001 0.000 0.271 11 S C -0.896 173.769 174.600 0.109 0.000 1.148 11 S CA -0.424 57.831 58.200 0.092 0.000 0.868 11 S CB 2.052 65.302 63.200 0.082 0.000 1.115 11 S HN -0.011 nan 8.310 nan 0.000 0.461 12 T N 3.314 117.919 114.554 0.085 0.000 2.886 12 T HA 0.633 4.984 4.350 0.001 0.000 0.292 12 T C -1.360 173.372 174.700 0.054 0.000 1.012 12 T CA -0.680 61.467 62.100 0.078 0.000 0.982 12 T CB 1.573 70.480 68.868 0.064 0.000 1.018 12 T HN 0.492 nan 8.240 nan 0.000 0.451 13 K N 1.851 122.281 120.400 0.050 0.000 2.545 13 K HA 0.549 4.869 4.320 0.001 0.000 0.252 13 K C -1.083 175.511 176.600 -0.010 0.000 0.948 13 K CA -0.411 55.887 56.287 0.018 0.000 0.827 13 K CB 1.116 33.633 32.500 0.028 0.000 1.128 13 K HN 0.436 nan 8.250 nan 0.000 0.429 14 S N 5.012 120.694 115.700 -0.030 0.000 2.422 14 S HA 0.434 4.904 4.470 0.001 0.000 0.298 14 S C -0.015 174.528 174.600 -0.095 0.000 1.118 14 S CA -0.795 57.379 58.200 -0.045 0.000 1.083 14 S CB 0.136 63.328 63.200 -0.013 0.000 0.971 14 S HN 0.526 nan 8.310 nan 0.000 0.478 15 L N 2.776 123.928 121.223 -0.117 0.000 2.453 15 L HA 0.286 4.626 4.340 0.001 0.000 0.261 15 L C 1.042 177.864 176.870 -0.079 0.000 1.179 15 L CA -0.565 54.163 54.840 -0.188 0.000 0.813 15 L CB 0.070 42.057 42.059 -0.119 0.000 1.110 15 L HN 0.578 nan 8.230 nan 0.000 0.466 16 F N 0.638 120.587 119.950 -0.003 0.000 2.250 16 F HA -0.131 4.396 4.527 0.000 0.000 0.301 16 F C 1.818 177.606 175.800 -0.020 0.000 1.077 16 F CA 0.888 58.884 58.000 -0.007 0.000 1.348 16 F CB -0.594 38.409 39.000 0.005 0.000 1.040 16 F HN 0.312 nan 8.300 nan 0.000 0.509 17 L N -0.788 120.515 121.223 0.134 0.000 2.627 17 L HA 0.261 4.602 4.340 0.001 0.000 0.232 17 L C 1.751 178.599 176.870 -0.037 0.000 1.150 17 L CA 0.639 55.506 54.840 0.046 0.000 0.917 17 L CB -0.808 41.274 42.059 0.038 0.000 1.104 17 L HN 0.402 nan 8.230 nan 0.000 0.445 18 G N -0.658 108.119 108.800 -0.038 0.000 2.195 18 G HA2 -0.267 3.693 3.960 0.001 0.000 0.246 18 G HA3 -0.267 3.693 3.960 0.001 0.000 0.246 18 G C 0.202 175.012 174.900 -0.150 0.000 0.984 18 G CA -0.323 44.733 45.100 -0.074 0.000 0.633 18 G HN 0.399 nan 8.290 nan 0.000 0.525 19 Q N 0.417 120.061 119.800 -0.260 0.000 2.327 19 Q HA 0.598 4.938 4.340 0.001 0.000 0.254 19 Q C 0.214 176.095 176.000 -0.198 0.000 0.952 19 Q CA 0.251 55.844 55.803 -0.350 0.000 0.884 19 Q CB 1.114 29.402 28.738 -0.749 0.000 1.224 19 Q HN 0.386 nan 8.270 nan 0.000 0.422 20 K N 2.843 123.140 120.400 -0.170 0.000 2.293 20 K HA 0.363 4.684 4.320 0.001 0.000 0.267 20 K C -1.236 175.290 176.600 -0.124 0.000 1.010 20 K CA -0.285 55.934 56.287 -0.113 0.000 0.875 20 K CB 0.445 32.885 32.500 -0.099 0.000 1.106 20 K HN 0.571 nan 8.250 nan 0.000 0.450 21 L N 4.598 125.797 121.223 -0.039 0.000 2.275 21 L HA 0.381 4.721 4.340 0.001 0.000 0.288 21 L C -0.296 176.619 176.870 0.074 0.000 1.046 21 L CA -0.604 54.248 54.840 0.020 0.000 0.805 21 L CB 1.476 43.669 42.059 0.224 0.000 1.193 21 L HN 0.607 nan 8.230 nan 0.000 0.426 22 Q N 2.370 122.187 119.800 0.029 0.000 2.347 22 Q HA 0.493 4.833 4.340 0.001 0.000 0.271 22 Q C -1.239 174.917 176.000 0.259 0.000 1.064 22 Q CA -0.711 55.186 55.803 0.157 0.000 0.800 22 Q CB 3.602 32.438 28.738 0.164 0.000 1.304 22 Q HN 0.363 nan 8.270 nan 0.000 0.438 23 V N 2.935 123.007 119.914 0.263 0.000 2.432 23 V HA 0.474 4.594 4.120 0.001 0.000 0.275 23 V C -0.290 175.878 176.094 0.123 0.000 1.043 23 V CA -0.366 62.069 62.300 0.224 0.000 0.925 23 V CB 1.389 33.320 31.823 0.181 0.000 0.985 23 V HN 0.509 nan 8.190 nan 0.000 0.466 24 V N 4.406 124.343 119.914 0.038 0.000 3.007 24 V HA 0.472 4.592 4.120 0.001 0.000 0.311 24 V C -0.524 175.528 176.094 -0.070 0.000 1.120 24 V CA -0.767 61.497 62.300 -0.059 0.000 0.980 24 V CB 2.103 33.722 31.823 -0.340 0.000 1.033 24 V HN 0.885 nan 8.190 nan 0.000 0.429 25 Q N 2.179 121.956 119.800 -0.038 0.000 2.413 25 Q HA 0.758 5.098 4.340 0.001 0.000 0.258 25 Q C -0.719 175.270 176.000 -0.019 0.000 1.037 25 Q CA -0.144 55.652 55.803 -0.012 0.000 0.764 25 Q CB 1.334 30.084 28.738 0.019 0.000 1.217 25 Q HN 1.073 nan 8.270 nan 0.000 0.490 26 A N 2.896 125.687 122.820 -0.049 0.000 2.467 26 A HA 0.329 4.649 4.320 0.001 0.000 0.301 26 A C -1.735 175.810 177.584 -0.065 0.000 1.126 26 A CA -0.782 51.224 52.037 -0.050 0.000 0.632 26 A CB 1.105 20.057 19.000 -0.080 0.000 1.331 26 A HN 0.652 nan 8.150 nan 0.000 0.482 27 D N 0.716 121.077 120.400 -0.065 0.000 2.344 27 D HA 0.153 4.793 4.640 0.001 0.000 0.253 27 D C 1.081 177.311 176.300 -0.117 0.000 1.255 27 D CA -0.031 53.919 54.000 -0.083 0.000 0.894 27 D CB 0.504 41.260 40.800 -0.074 0.000 1.067 27 D HN 0.479 nan 8.370 nan 0.000 0.492 28 I N 3.628 124.123 120.570 -0.124 0.000 2.399 28 I HA -0.311 3.859 4.170 0.001 0.000 0.254 28 I C 1.783 177.810 176.117 -0.150 0.000 1.146 28 I CA 1.260 62.473 61.300 -0.145 0.000 1.412 28 I CB 0.249 38.182 38.000 -0.112 0.000 1.076 28 I HN 0.489 nan 8.210 nan 0.000 0.432 29 A N -0.253 122.476 122.820 -0.152 0.000 2.119 29 A HA -0.148 4.172 4.320 0.001 0.000 0.217 29 A C 2.343 179.847 177.584 -0.133 0.000 1.153 29 A CA 1.482 53.416 52.037 -0.172 0.000 0.692 29 A CB -0.595 18.284 19.000 -0.203 0.000 0.799 29 A HN 0.603 nan 8.150 nan 0.000 0.458 30 S N -0.643 114.993 115.700 -0.107 0.000 2.503 30 S HA 0.232 4.702 4.470 0.001 0.000 0.217 30 S C 0.623 175.193 174.600 -0.050 0.000 0.999 30 S CA -0.328 57.831 58.200 -0.069 0.000 0.914 30 S CB -0.503 62.671 63.200 -0.044 0.000 0.782 30 S HN 0.386 nan 8.310 nan 0.000 0.520 31 I N 3.959 124.473 120.570 -0.094 0.000 2.668 31 I HA 0.011 4.181 4.170 0.001 0.000 0.285 31 I C -0.144 175.949 176.117 -0.040 0.000 1.168 31 I CA -0.135 61.106 61.300 -0.098 0.000 1.424 31 I CB 0.404 38.229 38.000 -0.291 0.000 1.377 31 I HN 0.302 nan 8.210 nan 0.000 0.560 32 D N 3.768 124.186 120.400 0.030 0.000 3.008 32 D HA 0.026 4.666 4.640 0.001 0.000 0.242 32 D C 0.339 176.683 176.300 0.074 0.000 1.222 32 D CA -0.471 53.552 54.000 0.040 0.000 0.883 32 D CB -0.237 40.590 40.800 0.047 0.000 1.110 32 D HN 0.415 nan 8.370 nan 0.000 0.455 33 S N -1.165 114.574 115.700 0.065 0.000 2.646 33 S HA 0.197 4.667 4.470 0.001 0.000 0.276 33 S C 0.682 175.333 174.600 0.086 0.000 1.222 33 S CA -0.855 57.422 58.200 0.128 0.000 1.014 33 S CB 1.753 65.054 63.200 0.169 0.000 0.991 33 S HN -0.076 nan 8.310 nan 0.000 0.533 34 D N 1.285 121.747 120.400 0.104 0.000 2.149 34 D HA 0.136 4.776 4.640 0.001 0.000 0.198 34 D C 0.707 177.098 176.300 0.152 0.000 0.990 34 D CA 1.759 55.836 54.000 0.127 0.000 0.839 34 D CB -0.260 40.617 40.800 0.128 0.000 0.948 34 D HN 0.790 nan 8.370 nan 0.000 0.460 35 A N -0.417 122.448 122.820 0.075 0.000 2.475 35 A HA 0.618 4.938 4.320 0.001 0.000 0.301 35 A C -1.278 176.270 177.584 -0.060 0.000 1.059 35 A CA -0.597 51.459 52.037 0.032 0.000 0.710 35 A CB 2.332 21.317 19.000 -0.024 0.000 1.288 35 A HN -0.042 nan 8.150 nan 0.000 0.408 36 V N 2.296 122.154 119.914 -0.093 0.000 2.656 36 V HA 0.633 4.753 4.120 0.001 0.000 0.307 36 V C -0.917 175.061 176.094 -0.193 0.000 1.051 36 V CA -0.490 61.722 62.300 -0.147 0.000 0.893 36 V CB 1.931 33.682 31.823 -0.120 0.000 0.999 36 V HN 0.819 nan 8.190 nan 0.000 0.426 37 V N 6.181 125.934 119.914 -0.269 0.000 2.432 37 V HA 0.370 4.490 4.120 0.001 0.000 0.275 37 V C -0.408 175.650 176.094 -0.060 0.000 1.043 37 V CA -0.406 61.742 62.300 -0.253 0.000 0.925 37 V CB 1.184 32.720 31.823 -0.479 0.000 0.985 37 V HN 0.985 nan 8.190 nan 0.000 0.466 38 H N 6.939 125.935 119.070 -0.123 0.000 2.718 38 H HA 0.494 5.051 4.556 0.000 0.000 0.295 38 H C -2.871 172.499 175.328 0.070 0.000 1.051 38 H CA -2.518 53.525 56.048 -0.008 0.000 1.260 38 H CB 1.647 31.437 29.762 0.046 0.000 1.403 38 H HN 0.379 nan 8.280 nan 0.000 0.488 39 P HA 0.139 nan 4.420 nan 0.000 0.271 39 P C -0.333 176.732 177.300 -0.391 0.000 1.226 39 P CA 0.149 63.141 63.100 -0.181 0.000 0.765 39 P CB 1.254 32.937 31.700 -0.027 0.000 0.835 40 T N 1.474 115.856 114.554 -0.287 0.000 2.598 40 T HA 0.460 4.810 4.350 0.001 0.000 0.289 40 T C -0.930 173.716 174.700 -0.089 0.000 1.056 40 T CA -0.732 61.241 62.100 -0.212 0.000 1.088 40 T CB 0.716 69.418 68.868 -0.277 0.000 1.519 40 T HN 0.512 nan 8.240 nan 0.000 0.488 41 N N -1.153 117.513 118.700 -0.056 0.000 3.002 41 N HA 0.315 5.056 4.740 0.001 0.000 0.331 41 N C 0.800 176.212 175.510 -0.165 0.000 1.384 41 N CA -0.375 52.636 53.050 -0.064 0.000 0.780 41 N CB 0.973 39.461 38.487 0.001 0.000 1.492 41 N HN 0.399 nan 8.380 nan 0.000 0.608 42 T N -1.104 113.384 114.554 -0.110 0.000 2.849 42 T HA -0.092 4.259 4.350 0.001 0.000 0.270 42 T C 0.155 174.792 174.700 -0.105 0.000 1.066 42 T CA 1.325 63.348 62.100 -0.128 0.000 1.130 42 T CB -0.709 68.130 68.868 -0.048 0.000 0.864 42 T HN 0.433 nan 8.240 nan 0.000 0.481 43 D N 0.088 120.481 120.400 -0.012 0.000 2.427 43 D HA 0.170 4.810 4.640 0.001 0.000 0.224 43 D C 0.027 176.496 176.300 0.283 0.000 1.157 43 D CA -0.184 53.901 54.000 0.142 0.000 0.828 43 D CB -0.137 40.736 40.800 0.122 0.000 0.974 43 D HN 0.409 nan 8.370 nan 0.000 0.498 44 F N 0.314 120.295 119.950 0.051 0.000 3.091 44 F HA -0.288 4.239 4.527 0.000 0.000 0.288 44 F C 0.336 176.206 175.800 0.117 0.000 0.907 44 F CA -0.117 57.901 58.000 0.031 0.000 1.028 44 F CB -2.719 36.225 39.000 -0.094 0.000 1.022 44 F HN 0.201 nan 8.300 nan 0.000 0.665 45 Y N 1.321 121.704 120.300 0.138 0.000 2.712 45 Y HA 0.212 4.762 4.550 0.001 0.000 0.333 45 Y C 1.149 177.196 175.900 0.244 0.000 1.225 45 Y CA 0.233 58.417 58.100 0.141 0.000 1.499 45 Y CB 0.308 38.819 38.460 0.084 0.000 1.288 45 Y HN 0.221 nan 8.280 nan 0.000 0.575 46 I N 5.465 125.800 120.570 -0.391 0.000 3.974 46 I HA 0.131 4.301 4.170 0.001 0.000 0.334 46 I C 1.768 177.609 176.117 -0.461 0.000 1.437 46 I CA 0.334 61.512 61.300 -0.204 0.000 1.113 46 I CB 0.096 38.072 38.000 -0.039 0.000 1.063 46 I HN 0.946 nan 8.210 nan 0.000 0.400 47 G N 0.959 108.966 108.800 -1.322 0.000 2.813 47 G HA2 0.066 4.026 3.960 0.001 0.000 0.209 47 G HA3 0.066 4.026 3.960 0.001 0.000 0.209 47 G C 0.973 175.797 174.900 -0.128 0.000 1.150 47 G CA 0.156 44.871 45.100 -0.642 0.000 0.785 47 G HN 0.435 nan 8.290 nan 0.000 0.535 48 G N 0.533 109.312 108.800 -0.035 0.000 2.750 48 G HA2 0.252 4.213 3.960 0.001 0.000 0.250 48 G HA3 0.252 4.213 3.960 0.001 0.000 0.250 48 G C 0.980 175.911 174.900 0.052 0.000 1.230 48 G CA 0.411 45.586 45.100 0.124 0.000 0.883 48 G HN 0.459 nan 8.290 nan 0.000 0.573 49 E N -0.933 119.282 120.200 0.026 0.000 2.110 49 E HA -0.152 4.198 4.350 0.001 0.000 0.193 49 E C 2.219 178.782 176.600 -0.063 0.000 0.988 49 E CA 1.206 57.573 56.400 -0.056 0.000 0.804 49 E CB -0.272 29.343 29.700 -0.140 0.000 0.745 49 E HN 0.185 nan 8.360 nan 0.000 0.458 50 V N 1.635 121.550 119.914 0.002 0.000 2.323 50 V HA -0.124 3.996 4.120 0.001 0.000 0.244 50 V C 2.553 178.648 176.094 0.001 0.000 1.041 50 V CA 1.887 64.195 62.300 0.014 0.000 1.025 50 V CB -0.930 30.958 31.823 0.109 0.000 0.656 50 V HN 0.540 nan 8.190 nan 0.000 0.451 51 G N -0.400 108.475 108.800 0.125 0.000 2.440 51 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 51 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 51 G C 1.844 176.691 174.900 -0.088 0.000 1.154 51 G CA 1.301 46.392 45.100 -0.016 0.000 0.767 51 G HN 0.508 nan 8.290 nan 0.000 0.552 52 S N -0.333 115.329 115.700 -0.065 0.000 2.356 52 S HA -0.136 4.334 4.470 0.001 0.000 0.223 52 S C 2.427 176.955 174.600 -0.120 0.000 1.032 52 S CA 1.693 59.847 58.200 -0.076 0.000 1.005 52 S CB -0.490 62.676 63.200 -0.058 0.000 0.867 52 S HN 0.485 nan 8.310 nan 0.000 0.449 53 T N 1.774 116.240 114.554 -0.146 0.000 2.867 53 T HA 0.103 4.453 4.350 0.001 0.000 0.268 53 T C 1.626 176.171 174.700 -0.258 0.000 1.057 53 T CA 0.702 62.700 62.100 -0.170 0.000 1.136 53 T CB -0.357 68.416 68.868 -0.158 0.000 0.874 53 T HN 0.234 nan 8.240 nan 0.000 0.466 54 L N 0.370 121.359 121.223 -0.390 0.000 2.072 54 L HA 0.041 4.382 4.340 0.001 0.000 0.205 54 L C 2.751 179.127 176.870 -0.824 0.000 1.079 54 L CA 1.508 55.909 54.840 -0.732 0.000 0.752 54 L CB -0.462 40.923 42.059 -1.123 0.000 0.906 54 L HN 0.356 nan 8.230 nan 0.000 0.436 55 E N 0.559 120.475 120.200 -0.473 0.000 2.150 55 E HA -0.254 4.097 4.350 0.001 0.000 0.193 55 E C 2.174 178.734 176.600 -0.067 0.000 0.985 55 E CA 0.877 57.249 56.400 -0.048 0.000 0.814 55 E CB 0.201 29.984 29.700 0.138 0.000 0.752 55 E HN 0.297 nan 8.360 nan 0.000 0.466 56 K N 0.809 121.139 120.400 -0.117 0.000 2.057 56 K HA -0.218 4.102 4.320 0.001 0.000 0.206 56 K C 2.171 178.718 176.600 -0.090 0.000 1.050 56 K CA 1.581 57.819 56.287 -0.082 0.000 0.935 56 K CB 0.013 32.461 32.500 -0.087 0.000 0.715 56 K HN -0.149 nan 8.250 nan 0.000 0.439 57 K N -0.088 120.226 120.400 -0.144 0.000 2.007 57 K HA -0.023 4.297 4.320 0.001 0.000 0.206 57 K C 1.869 178.409 176.600 -0.099 0.000 1.047 57 K CA 1.855 58.065 56.287 -0.129 0.000 0.937 57 K CB -0.624 31.772 32.500 -0.172 0.000 0.718 57 K HN 0.250 nan 8.250 nan 0.000 0.438 58 G N -0.903 107.817 108.800 -0.132 0.000 2.683 58 G HA2 0.238 4.198 3.960 0.001 0.000 0.213 58 G HA3 0.238 4.198 3.960 0.001 0.000 0.213 58 G C 0.819 175.771 174.900 0.087 0.000 1.142 58 G CA 0.405 45.501 45.100 -0.007 0.000 0.793 58 G HN 0.691 nan 8.290 nan 0.000 0.534 59 G N 0.821 109.664 108.800 0.072 0.000 2.581 59 G HA2 -0.442 3.518 3.960 0.001 0.000 0.291 59 G HA3 -0.442 3.518 3.960 0.001 0.000 0.291 59 G C 1.148 176.114 174.900 0.110 0.000 1.277 59 G CA 0.917 46.064 45.100 0.078 0.000 0.959 59 G HN 0.552 nan 8.290 nan 0.000 0.554 60 K N 0.414 120.847 120.400 0.054 0.000 2.089 60 K HA -0.199 4.122 4.320 0.001 0.000 0.210 60 K C 2.440 179.057 176.600 0.028 0.000 1.048 60 K CA 2.471 58.774 56.287 0.028 0.000 0.926 60 K CB -0.329 32.173 32.500 0.005 0.000 0.714 60 K HN 0.697 nan 8.250 nan 0.000 0.448 61 E N -0.285 119.945 120.200 0.050 0.000 2.058 61 E HA -0.216 4.134 4.350 0.001 0.000 0.194 61 E C 1.901 178.572 176.600 0.119 0.000 0.997 61 E CA 1.524 57.960 56.400 0.060 0.000 0.801 61 E CB -0.311 29.434 29.700 0.075 0.000 0.746 61 E HN 0.362 nan 8.360 nan 0.000 0.450 62 F N 1.633 121.591 119.950 0.013 0.000 2.069 62 F HA -0.234 4.293 4.527 0.001 0.000 0.298 62 F C 2.107 177.907 175.800 -0.000 0.000 1.113 62 F CA 1.233 59.236 58.000 0.006 0.000 1.214 62 F CB -0.539 38.443 39.000 -0.030 0.000 0.978 62 F HN -0.210 nan 8.300 nan 0.000 0.474 63 V N 0.966 120.739 119.914 -0.235 0.000 2.332 63 V HA -0.305 3.816 4.120 0.001 0.000 0.248 63 V C 2.295 178.233 176.094 -0.260 0.000 1.055 63 V CA 2.327 64.419 62.300 -0.347 0.000 1.038 63 V CB -0.905 30.847 31.823 -0.119 0.000 0.651 63 V HN 0.397 nan 8.190 nan 0.000 0.450 64 E N 0.631 120.745 120.200 -0.143 0.000 2.058 64 E HA -0.220 4.130 4.350 0.001 0.000 0.194 64 E C 2.368 178.893 176.600 -0.125 0.000 0.997 64 E CA 1.371 57.706 56.400 -0.110 0.000 0.801 64 E CB -0.423 29.236 29.700 -0.068 0.000 0.746 64 E HN 0.603 nan 8.360 nan 0.000 0.450 65 A N 1.124 123.883 122.820 -0.102 0.000 1.908 65 A HA -0.181 4.139 4.320 0.001 0.000 0.218 65 A C 2.548 180.024 177.584 -0.181 0.000 1.181 65 A CA 1.536 53.534 52.037 -0.065 0.000 0.627 65 A CB -0.765 18.253 19.000 0.031 0.000 0.818 65 A HN 0.133 nan 8.150 nan 0.000 0.445 66 V N -0.002 119.715 119.914 -0.329 0.000 2.358 66 V HA -0.226 3.894 4.120 0.001 0.000 0.246 66 V C 2.534 178.391 176.094 -0.395 0.000 1.047 66 V CA 1.769 63.812 62.300 -0.429 0.000 1.035 66 V CB -0.808 30.688 31.823 -0.545 0.000 0.658 66 V HN 0.555 nan 8.190 nan 0.000 0.452 67 L N 0.021 121.074 121.223 -0.284 0.000 2.046 67 L HA -0.199 4.141 4.340 0.001 0.000 0.208 67 L C 2.684 179.427 176.870 -0.212 0.000 1.077 67 L CA 1.811 56.522 54.840 -0.215 0.000 0.747 67 L CB -0.520 41.452 42.059 -0.144 0.000 0.896 67 L HN 0.381 nan 8.230 nan 0.000 0.432 68 E N 0.659 120.748 120.200 -0.185 0.000 2.072 68 E HA -0.235 4.116 4.350 0.001 0.000 0.191 68 E C 1.978 178.458 176.600 -0.200 0.000 0.985 68 E CA 1.153 57.465 56.400 -0.147 0.000 0.801 68 E CB -0.292 29.353 29.700 -0.093 0.000 0.750 68 E HN 0.257 nan 8.360 nan 0.000 0.452 69 L N 0.903 121.955 121.223 -0.285 0.000 2.046 69 L HA -0.075 4.265 4.340 0.001 0.000 0.208 69 L C 2.467 178.989 176.870 -0.580 0.000 1.077 69 L CA 2.079 56.692 54.840 -0.378 0.000 0.747 69 L CB -0.616 41.180 42.059 -0.439 0.000 0.896 69 L HN 0.108 nan 8.230 nan 0.000 0.432 70 R N -0.415 119.626 120.500 -0.764 0.000 2.083 70 R HA -0.196 4.145 4.340 0.001 0.000 0.237 70 R C 2.342 178.490 176.300 -0.253 0.000 1.137 70 R CA 1.874 57.567 56.100 -0.677 0.000 0.951 70 R CB -0.143 29.913 30.300 -0.407 0.000 0.851 70 R HN 0.378 nan 8.270 nan 0.000 0.434 71 K N 0.247 120.532 120.400 -0.192 0.000 2.009 71 K HA -0.171 4.149 4.320 0.001 0.000 0.210 71 K C 2.204 178.760 176.600 -0.073 0.000 1.049 71 K CA 1.926 58.154 56.287 -0.099 0.000 0.929 71 K CB -0.072 32.377 32.500 -0.086 0.000 0.714 71 K HN 0.171 nan 8.250 nan 0.000 0.440 72 K N 0.490 120.835 120.400 -0.090 0.000 2.057 72 K HA -0.100 4.221 4.320 0.001 0.000 0.206 72 K C 2.018 178.603 176.600 -0.025 0.000 1.050 72 K CA 0.986 57.243 56.287 -0.050 0.000 0.935 72 K CB -0.122 32.349 32.500 -0.048 0.000 0.715 72 K HN 0.190 nan 8.250 nan 0.000 0.439 73 N N 0.476 119.152 118.700 -0.040 0.000 2.250 73 N HA -0.092 4.649 4.740 0.001 0.000 0.181 73 N C 0.696 176.261 175.510 0.092 0.000 1.017 73 N CA 1.343 54.421 53.050 0.045 0.000 0.866 73 N CB 0.362 38.913 38.487 0.108 0.000 0.985 73 N HN 0.229 nan 8.380 nan 0.000 0.429 74 G N 0.780 109.632 108.800 0.087 0.000 2.698 74 G HA2 -0.209 3.752 3.960 0.001 0.000 0.225 74 G HA3 -0.209 3.752 3.960 0.001 0.000 0.225 74 G C -2.739 172.280 174.900 0.199 0.000 1.345 74 G CA -0.347 44.817 45.100 0.106 0.000 0.871 74 G HN 0.276 nan 8.290 nan 0.000 0.540 75 P HA 0.321 nan 4.420 nan 0.000 0.265 75 P C -0.187 177.166 177.300 0.087 0.000 1.193 75 P CA -0.135 63.038 63.100 0.123 0.000 0.765 75 P CB 1.052 32.789 31.700 0.062 0.000 0.823 76 L N 4.296 125.503 121.223 -0.026 0.000 2.325 76 L HA 0.130 4.470 4.340 0.001 0.000 0.284 76 L C 1.062 177.884 176.870 -0.080 0.000 1.089 76 L CA -0.143 54.625 54.840 -0.120 0.000 0.836 76 L CB -0.296 41.469 42.059 -0.490 0.000 1.184 76 L HN 0.397 nan 8.230 nan 0.000 0.444 77 E N 4.516 124.702 120.200 -0.023 0.000 2.409 77 E HA 0.048 4.398 4.350 0.001 0.000 0.257 77 E C -0.528 176.061 176.600 -0.019 0.000 1.150 77 E CA -0.574 55.819 56.400 -0.011 0.000 0.942 77 E CB 0.586 30.291 29.700 0.008 0.000 0.979 77 E HN 0.319 nan 8.360 nan 0.000 0.447 78 V N 1.472 121.384 119.914 -0.005 0.000 2.599 78 V HA 0.185 4.305 4.120 0.001 0.000 0.300 78 V C 1.343 177.446 176.094 0.014 0.000 1.034 78 V CA 1.317 63.621 62.300 0.006 0.000 1.115 78 V CB -0.150 31.686 31.823 0.022 0.000 0.934 78 V HN 0.989 nan 8.190 nan 0.000 0.485 79 A N 3.177 126.007 122.820 0.016 0.000 3.383 79 A HA -0.132 4.189 4.320 0.001 0.000 0.264 79 A C 1.052 178.645 177.584 0.015 0.000 1.154 79 A CA 0.789 52.839 52.037 0.021 0.000 1.179 79 A CB -2.007 17.012 19.000 0.032 0.000 1.133 79 A HN 1.780 nan 8.150 nan 0.000 0.933 80 G N -1.300 107.502 108.800 0.003 0.000 2.507 80 G HA2 0.733 4.694 3.960 0.001 0.000 0.271 80 G HA3 0.733 4.694 3.960 0.001 0.000 0.271 80 G C -0.060 174.845 174.900 0.008 0.000 1.189 80 G CA 0.402 45.507 45.100 0.009 0.000 0.859 80 G HN 2.020 nan 8.290 nan 0.000 0.542 81 A N -0.416 122.426 122.820 0.037 0.000 2.475 81 A HA 0.963 5.284 4.320 0.001 0.000 0.301 81 A C -0.278 177.377 177.584 0.119 0.000 1.059 81 A CA -0.082 51.992 52.037 0.063 0.000 0.710 81 A CB 1.853 20.877 19.000 0.040 0.000 1.288 81 A HN 2.149 nan 8.150 nan 0.000 0.408 82 A N 0.503 123.449 122.820 0.209 0.000 2.572 82 A HA 0.735 5.055 4.320 0.001 0.000 0.295 82 A C -1.289 176.487 177.584 0.320 0.000 1.072 82 A CA -0.457 51.743 52.037 0.271 0.000 0.691 82 A CB 1.347 20.597 19.000 0.416 0.000 1.291 82 A HN 1.461 nan 8.150 nan 0.000 0.404 83 V N 1.650 121.704 119.914 0.234 0.000 2.513 83 V HA 0.759 4.879 4.120 0.001 0.000 0.299 83 V C 0.311 176.557 176.094 0.254 0.000 1.035 83 V CA -0.159 62.278 62.300 0.228 0.000 0.889 83 V CB 1.607 33.501 31.823 0.118 0.000 0.988 83 V HN 1.212 nan 8.190 nan 0.000 0.440 84 S N 2.885 118.761 115.700 0.294 0.000 2.568 84 S HA 0.876 5.346 4.470 0.001 0.000 0.293 84 S C -0.185 174.496 174.600 0.136 0.000 1.089 84 S CA -0.401 57.923 58.200 0.207 0.000 0.945 84 S CB 1.896 65.247 63.200 0.252 0.000 1.077 84 S HN 1.380 nan 8.310 nan 0.000 0.485 85 A N 1.103 123.908 122.820 -0.026 0.000 2.498 85 A HA 0.533 4.853 4.320 0.001 0.000 0.239 85 A C 1.165 178.540 177.584 -0.349 0.000 1.068 85 A CA -0.101 51.725 52.037 -0.352 0.000 0.766 85 A CB -0.617 17.973 19.000 -0.683 0.000 1.003 85 A HN 1.529 nan 8.150 nan 0.000 0.497 86 G N 1.759 110.307 108.800 -0.421 0.000 3.375 86 G HA2 0.187 4.148 3.960 0.001 0.000 0.247 86 G HA3 0.187 4.148 3.960 0.001 0.000 0.247 86 G C 0.313 175.128 174.900 -0.143 0.000 1.343 86 G CA -0.301 44.678 45.100 -0.202 0.000 1.368 86 G HN 0.800 nan 8.290 nan 0.000 0.549 87 H N 0.304 119.361 119.070 -0.022 0.000 3.094 87 H HA 0.164 4.721 4.556 0.001 0.000 0.320 87 H C 1.574 176.918 175.328 0.027 0.000 1.000 87 H CA 1.185 57.225 56.048 -0.014 0.000 1.413 87 H CB 0.821 30.577 29.762 -0.011 0.000 1.405 87 H HN 0.414 nan 8.280 nan 0.000 0.586 88 G N 2.711 111.587 108.800 0.126 0.000 2.179 88 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 88 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 88 G C 0.027 174.933 174.900 0.010 0.000 0.977 88 G CA 0.306 45.446 45.100 0.066 0.000 0.641 88 G HN 0.518 nan 8.290 nan 0.000 0.533 89 L N -0.246 120.970 121.223 -0.011 0.000 2.333 89 L HA 0.517 4.858 4.340 0.001 0.000 0.263 89 L C -1.024 175.810 176.870 -0.060 0.000 1.014 89 L CA -2.154 52.648 54.840 -0.063 0.000 0.820 89 L CB 2.039 44.038 42.059 -0.100 0.000 1.352 89 L HN -0.140 nan 8.230 nan 0.000 0.421 90 P HA -0.063 nan 4.420 nan 0.000 0.221 90 P C 0.291 177.563 177.300 -0.047 0.000 1.150 90 P CA 0.501 63.573 63.100 -0.046 0.000 0.800 90 P CB 0.265 31.942 31.700 -0.038 0.000 0.787 91 A N 0.856 123.640 122.820 -0.061 0.000 2.425 91 A HA 0.111 4.431 4.320 0.001 0.000 0.249 91 A C 1.391 178.922 177.584 -0.087 0.000 1.084 91 A CA -0.159 51.849 52.037 -0.049 0.000 0.781 91 A CB 0.261 19.229 19.000 -0.054 0.000 1.019 91 A HN 0.013 nan 8.150 nan 0.000 0.490 92 K N 0.582 120.937 120.400 -0.075 0.000 2.155 92 K HA 0.066 4.386 4.320 0.001 0.000 0.203 92 K C -0.793 175.452 176.600 -0.593 0.000 1.052 92 K CA 1.096 57.219 56.287 -0.274 0.000 0.948 92 K CB -0.011 32.413 32.500 -0.127 0.000 0.728 92 K HN 0.652 nan 8.250 nan 0.000 0.448 93 F N -0.664 119.248 119.950 -0.065 0.000 2.599 93 F HA 0.318 4.845 4.527 0.000 0.000 0.311 93 F C -0.622 175.129 175.800 -0.081 0.000 1.076 93 F CA -1.261 56.698 58.000 -0.069 0.000 0.937 93 F CB 1.657 40.623 39.000 -0.057 0.000 1.282 93 F HN -0.456 nan 8.300 nan 0.000 0.460 94 V N 3.744 123.726 119.914 0.113 0.000 2.409 94 V HA 0.427 4.547 4.120 0.001 0.000 0.291 94 V C -0.250 175.751 176.094 -0.154 0.000 1.020 94 V CA -0.629 61.637 62.300 -0.057 0.000 0.848 94 V CB 1.574 33.366 31.823 -0.052 0.000 0.990 94 V HN 0.524 nan 8.190 nan 0.000 0.430 95 I N 5.334 125.796 120.570 -0.180 0.000 2.306 95 I HA 0.364 4.534 4.170 0.001 0.000 0.288 95 I C 0.009 176.034 176.117 -0.154 0.000 1.036 95 I CA -0.439 60.785 61.300 -0.127 0.000 1.221 95 I CB 0.447 38.370 38.000 -0.128 0.000 1.385 95 I HN 0.579 nan 8.210 nan 0.000 0.472 96 H N 5.333 124.499 119.070 0.160 0.000 2.548 96 H HA 0.364 4.920 4.556 0.001 0.000 0.331 96 H C -0.236 175.100 175.328 0.013 0.000 1.093 96 H CA -0.477 55.658 56.048 0.145 0.000 1.367 96 H CB 1.682 31.638 29.762 0.323 0.000 1.455 96 H HN 0.688 nan 8.280 nan 0.000 0.519 97 C N 2.330 121.645 119.300 0.025 0.000 2.797 97 C HA 0.436 4.896 4.460 0.001 0.000 0.306 97 C C 0.187 175.132 174.990 -0.074 0.000 1.207 97 C CA -1.149 57.857 59.018 -0.019 0.000 1.507 97 C CB 1.079 28.823 27.740 0.006 0.000 2.028 97 C HN 0.801 nan 8.230 nan 0.000 0.475 98 N N 1.780 120.436 118.700 -0.073 0.000 2.816 98 N HA 0.289 5.030 4.740 0.001 0.000 0.236 98 N C -0.176 175.325 175.510 -0.015 0.000 1.076 98 N CA 0.304 53.310 53.050 -0.074 0.000 0.902 98 N CB 1.064 39.484 38.487 -0.113 0.000 1.149 98 N HN 0.946 nan 8.380 nan 0.000 0.506 99 S N 3.492 119.196 115.700 0.006 0.000 2.573 99 S HA 0.304 4.775 4.470 0.001 0.000 0.277 99 S C -2.143 172.516 174.600 0.099 0.000 1.346 99 S CA -0.850 57.374 58.200 0.040 0.000 1.034 99 S CB 0.300 63.514 63.200 0.023 0.000 0.879 99 S HN 0.466 nan 8.310 nan 0.000 0.528 100 P HA 0.186 nan 4.420 nan 0.000 0.274 100 P C -0.862 176.636 177.300 0.330 0.000 1.256 100 P CA -0.483 62.741 63.100 0.206 0.000 0.795 100 P CB 0.393 32.233 31.700 0.234 0.000 1.038 101 V N 1.582 121.632 119.914 0.227 0.000 2.481 101 V HA 0.124 4.244 4.120 0.001 0.000 0.286 101 V C 0.550 176.713 176.094 0.114 0.000 1.042 101 V CA -0.815 61.612 62.300 0.213 0.000 0.928 101 V CB 1.003 32.887 31.823 0.102 0.000 0.986 101 V HN 0.652 nan 8.190 nan 0.000 0.462 102 W N 5.204 126.345 121.300 -0.266 0.000 2.443 102 W HA 0.330 4.990 4.660 0.001 0.000 0.335 102 W C 0.952 177.272 176.519 -0.333 0.000 1.382 102 W CA 1.007 57.925 57.345 -0.711 0.000 1.305 102 W CB 0.453 29.498 29.460 -0.691 0.000 1.283 102 W HN 0.932 nan 8.180 nan 0.000 0.567 103 G N 2.563 110.877 108.800 -0.810 0.000 2.316 103 G HA2 -0.196 3.764 3.960 0.001 0.000 0.203 103 G HA3 -0.196 3.764 3.960 0.001 0.000 0.203 103 G C 0.339 175.028 174.900 -0.352 0.000 0.999 103 G CA 0.020 44.735 45.100 -0.643 0.000 0.649 103 G HN 1.026 nan 8.290 nan 0.000 0.489 104 S N 0.583 116.148 115.700 -0.225 0.000 2.568 104 S HA 0.474 4.944 4.470 0.001 0.000 0.282 104 S C 1.073 175.598 174.600 -0.125 0.000 1.338 104 S CA 1.104 59.234 58.200 -0.117 0.000 1.045 104 S CB 0.263 63.443 63.200 -0.033 0.000 0.873 104 S HN 0.650 nan 8.310 nan 0.000 0.516 105 D N 0.989 121.335 120.400 -0.090 0.000 2.268 105 D HA -0.201 4.439 4.640 0.001 0.000 0.189 105 D C 0.663 176.925 176.300 -0.064 0.000 1.010 105 D CA 2.088 56.041 54.000 -0.079 0.000 0.862 105 D CB 0.062 40.833 40.800 -0.048 0.000 0.943 105 D HN 0.663 nan 8.370 nan 0.000 0.451 106 K N -0.634 119.750 120.400 -0.027 0.000 3.010 106 K HA 0.202 4.522 4.320 0.001 0.000 0.211 106 K C 1.460 178.093 176.600 0.055 0.000 1.146 106 K CA 0.094 56.385 56.287 0.006 0.000 1.070 106 K CB 0.468 32.977 32.500 0.016 0.000 0.908 106 K HN 0.393 nan 8.250 nan 0.000 0.463 107 C N -0.740 118.589 119.300 0.049 0.000 2.413 107 C HA -0.107 4.353 4.460 0.001 0.000 0.277 107 C C 1.974 177.192 174.990 0.381 0.000 1.265 107 C CA 0.818 59.953 59.018 0.195 0.000 1.752 107 C CB -0.345 27.445 27.740 0.084 0.000 1.998 107 C HN 0.521 nan 8.230 nan 0.000 0.489 108 E N 1.435 121.814 120.200 0.298 0.000 2.047 108 E HA -0.199 4.151 4.350 0.001 0.000 0.191 108 E C 2.435 179.144 176.600 0.183 0.000 0.987 108 E CA 1.716 58.317 56.400 0.334 0.000 0.799 108 E CB -0.334 29.524 29.700 0.264 0.000 0.752 108 E HN 0.926 nan 8.360 nan 0.000 0.449 109 E N 0.997 121.268 120.200 0.120 0.000 2.204 109 E HA -0.156 4.194 4.350 0.001 0.000 0.194 109 E C 2.095 178.739 176.600 0.072 0.000 0.989 109 E CA 0.678 57.124 56.400 0.076 0.000 0.824 109 E CB -0.264 29.468 29.700 0.052 0.000 0.756 109 E HN 0.226 nan 8.360 nan 0.000 0.477 110 L N 0.258 121.539 121.223 0.097 0.000 2.156 110 L HA -0.089 4.251 4.340 0.001 0.000 0.208 110 L C 2.478 179.389 176.870 0.069 0.000 1.095 110 L CA 0.313 55.204 54.840 0.084 0.000 0.770 110 L CB -0.227 41.893 42.059 0.101 0.000 0.914 110 L HN 0.212 nan 8.230 nan 0.000 0.439 111 L N -0.038 121.231 121.223 0.076 0.000 2.056 111 L HA -0.168 4.172 4.340 0.001 0.000 0.207 111 L C 2.319 179.164 176.870 -0.042 0.000 1.078 111 L CA 1.741 56.553 54.840 -0.046 0.000 0.749 111 L CB -0.432 41.480 42.059 -0.245 0.000 0.901 111 L HN 0.189 nan 8.230 nan 0.000 0.433 112 E N -0.551 119.644 120.200 -0.010 0.000 2.077 112 E HA -0.296 4.055 4.350 0.001 0.000 0.193 112 E C 2.087 178.687 176.600 -0.000 0.000 0.989 112 E CA 1.376 57.767 56.400 -0.014 0.000 0.800 112 E CB -0.099 29.604 29.700 0.006 0.000 0.746 112 E HN 0.275 nan 8.360 nan 0.000 0.452 113 K N 0.600 121.011 120.400 0.019 0.000 2.057 113 K HA -0.114 4.206 4.320 0.001 0.000 0.207 113 K C 2.010 178.624 176.600 0.024 0.000 1.049 113 K CA 1.744 58.047 56.287 0.027 0.000 0.931 113 K CB -0.454 32.066 32.500 0.033 0.000 0.714 113 K HN -0.004 nan 8.250 nan 0.000 0.440 114 T N 0.118 114.684 114.554 0.020 0.000 2.684 114 T HA -0.139 4.211 4.350 0.001 0.000 0.267 114 T C 1.818 176.543 174.700 0.042 0.000 1.036 114 T CA 1.667 63.783 62.100 0.026 0.000 1.148 114 T CB -0.393 68.486 68.868 0.018 0.000 0.863 114 T HN -0.008 nan 8.240 nan 0.000 0.436 115 V N 1.491 121.422 119.914 0.029 0.000 2.295 115 V HA -0.192 3.929 4.120 0.001 0.000 0.246 115 V C 2.462 178.549 176.094 -0.012 0.000 1.049 115 V CA 1.637 63.964 62.300 0.045 0.000 1.024 115 V CB -0.502 31.270 31.823 -0.085 0.000 0.648 115 V HN 0.484 nan 8.190 nan 0.000 0.447 116 K N 0.032 120.414 120.400 -0.031 0.000 2.097 116 K HA -0.156 4.164 4.320 0.001 0.000 0.206 116 K C 2.035 178.615 176.600 -0.034 0.000 1.049 116 K CA 1.460 57.725 56.287 -0.037 0.000 0.933 116 K CB -0.303 32.250 32.500 0.088 0.000 0.717 116 K HN 0.403 nan 8.250 nan 0.000 0.442 117 N N 0.816 119.520 118.700 0.007 0.000 2.166 117 N HA -0.129 4.611 4.740 0.001 0.000 0.186 117 N C 1.796 177.296 175.510 -0.016 0.000 1.019 117 N CA 0.967 54.026 53.050 0.014 0.000 0.856 117 N CB -0.505 37.997 38.487 0.026 0.000 0.993 117 N HN 0.201 nan 8.380 nan 0.000 0.426 118 C N 0.657 119.947 119.300 -0.017 0.000 2.453 118 C HA 0.030 4.490 4.460 0.001 0.000 0.277 118 C C 2.799 177.719 174.990 -0.118 0.000 1.262 118 C CA 0.154 59.144 59.018 -0.045 0.000 1.718 118 C CB -1.183 26.561 27.740 0.008 0.000 2.031 118 C HN 0.411 nan 8.230 nan 0.000 0.480 119 L N 1.219 122.319 121.223 -0.206 0.000 2.042 119 L HA -0.177 4.163 4.340 0.001 0.000 0.210 119 L C 2.895 179.563 176.870 -0.337 0.000 1.076 119 L CA 1.666 56.233 54.840 -0.454 0.000 0.749 119 L CB -0.843 40.497 42.059 -1.199 0.000 0.893 119 L HN 0.355 nan 8.230 nan 0.000 0.432 120 A N 0.203 122.912 122.820 -0.184 0.000 1.908 120 A HA -0.175 4.145 4.320 0.001 0.000 0.218 120 A C 2.259 179.848 177.584 0.010 0.000 1.181 120 A CA 1.488 53.566 52.037 0.068 0.000 0.627 120 A CB -0.728 18.348 19.000 0.126 0.000 0.818 120 A HN 0.373 nan 8.150 nan 0.000 0.445 121 L N -0.948 120.251 121.223 -0.039 0.000 2.131 121 L HA -0.196 4.144 4.340 0.001 0.000 0.210 121 L C 3.055 179.855 176.870 -0.117 0.000 1.092 121 L CA 0.976 55.778 54.840 -0.064 0.000 0.759 121 L CB -0.522 41.502 42.059 -0.059 0.000 0.903 121 L HN 0.462 nan 8.230 nan 0.000 0.435 122 A N -0.512 122.239 122.820 -0.115 0.000 1.897 122 A HA -0.203 4.117 4.320 0.001 0.000 0.215 122 A C 1.998 179.539 177.584 -0.071 0.000 1.181 122 A CA 1.637 53.599 52.037 -0.125 0.000 0.620 122 A CB -0.411 18.532 19.000 -0.094 0.000 0.821 122 A HN 0.303 nan 8.150 nan 0.000 0.443 123 D N 0.169 120.570 120.400 0.003 0.000 2.178 123 D HA -0.111 4.530 4.640 0.001 0.000 0.202 123 D C 0.957 177.266 176.300 0.014 0.000 0.974 123 D CA 1.030 55.066 54.000 0.060 0.000 0.841 123 D CB -0.279 40.624 40.800 0.173 0.000 0.953 123 D HN 0.344 nan 8.370 nan 0.000 0.478 124 D N 0.211 120.601 120.400 -0.016 0.000 2.263 124 D HA -0.096 4.544 4.640 0.001 0.000 0.208 124 D C 1.366 177.623 176.300 -0.072 0.000 0.971 124 D CA 0.677 54.657 54.000 -0.033 0.000 0.867 124 D CB 0.031 40.806 40.800 -0.041 0.000 0.929 124 D HN 0.250 nan 8.370 nan 0.000 0.492 125 R N 0.040 120.460 120.500 -0.132 0.000 2.468 125 R HA 0.193 4.533 4.340 0.001 0.000 0.280 125 R C 0.135 176.380 176.300 -0.093 0.000 0.963 125 R CA -0.220 55.773 56.100 -0.179 0.000 1.083 125 R CB 0.541 30.561 30.300 -0.467 0.000 1.200 125 R HN -0.062 nan 8.270 nan 0.000 0.541 126 K N 1.179 121.555 120.400 -0.041 0.000 3.071 126 K HA -0.183 4.137 4.320 0.001 0.000 0.265 126 K C -0.436 176.169 176.600 0.010 0.000 1.060 126 K CA 0.504 56.792 56.287 0.002 0.000 0.767 126 K CB -1.565 30.943 32.500 0.014 0.000 1.241 126 K HN 0.293 nan 8.250 nan 0.000 0.486 127 L N 0.545 121.761 121.223 -0.010 0.000 2.439 127 L HA 0.064 4.404 4.340 0.001 0.000 0.269 127 L C 1.541 178.433 176.870 0.037 0.000 1.179 127 L CA 0.184 55.033 54.840 0.015 0.000 0.828 127 L CB 0.429 42.480 42.059 -0.013 0.000 1.106 127 L HN 0.140 nan 8.230 nan 0.000 0.467 128 K N 0.415 120.842 120.400 0.044 0.000 2.354 128 K HA 0.107 4.428 4.320 0.001 0.000 0.194 128 K C 0.035 176.649 176.600 0.023 0.000 1.038 128 K CA 0.112 56.419 56.287 0.034 0.000 1.052 128 K CB 0.582 33.101 32.500 0.032 0.000 0.861 128 K HN 0.714 nan 8.250 nan 0.000 0.535 129 S N 0.204 115.927 115.700 0.038 0.000 2.541 129 S HA 0.627 5.097 4.470 0.001 0.000 0.271 129 S C -1.094 173.527 174.600 0.035 0.000 1.133 129 S CA -0.967 57.248 58.200 0.025 0.000 0.876 129 S CB 1.876 65.131 63.200 0.092 0.000 1.105 129 S HN 0.161 nan 8.310 nan 0.000 0.470 130 I N 0.953 121.530 120.570 0.011 0.000 2.692 130 I HA 0.739 4.909 4.170 0.001 0.000 0.293 130 I C -1.328 174.788 176.117 -0.001 0.000 1.200 130 I CA -0.863 60.416 61.300 -0.034 0.000 1.036 130 I CB 1.875 39.820 38.000 -0.091 0.000 1.258 130 I HN 1.080 nan 8.210 nan 0.000 0.421 131 A N 6.910 129.695 122.820 -0.059 0.000 2.287 131 A HA 0.749 5.070 4.320 0.001 0.000 0.317 131 A C -1.557 175.942 177.584 -0.142 0.000 1.220 131 A CA -0.254 51.780 52.037 -0.005 0.000 0.835 131 A CB 0.397 19.384 19.000 -0.022 0.000 1.180 131 A HN 0.556 nan 8.150 nan 0.000 0.500 132 F N 4.260 124.162 119.950 -0.080 0.000 2.443 132 F HA 0.583 5.111 4.527 0.000 0.000 0.335 132 F C -1.789 174.015 175.800 0.007 0.000 1.104 132 F CA -1.724 56.266 58.000 -0.017 0.000 1.013 132 F CB 2.481 41.514 39.000 0.054 0.000 1.136 132 F HN 0.412 nan 8.300 nan 0.000 0.470 133 P HA 0.228 nan 4.420 nan 0.000 0.304 133 P C -1.122 176.266 177.300 0.146 0.000 1.310 133 P CA -0.734 62.438 63.100 0.120 0.000 0.796 133 P CB 1.239 32.989 31.700 0.084 0.000 1.297 134 S N -0.460 115.303 115.700 0.106 0.000 2.488 134 S HA 0.355 4.826 4.470 0.001 0.000 0.278 134 S C 0.286 174.969 174.600 0.140 0.000 1.259 134 S CA -0.412 57.860 58.200 0.120 0.000 1.061 134 S CB -0.844 62.442 63.200 0.143 0.000 0.910 134 S HN 0.238 nan 8.310 nan 0.000 0.491 135 I N 2.667 123.314 120.570 0.129 0.000 2.648 135 I HA 0.590 4.760 4.170 0.001 0.000 0.304 135 I C 1.379 177.473 176.117 -0.039 0.000 1.009 135 I CA -0.163 61.177 61.300 0.067 0.000 1.114 135 I CB 1.532 39.584 38.000 0.087 0.000 1.293 135 I HN 0.914 nan 8.210 nan 0.000 0.449 136 G N 3.619 112.388 108.800 -0.052 0.000 2.990 136 G HA2 -0.323 3.637 3.960 0.001 0.000 0.225 136 G HA3 -0.323 3.637 3.960 0.001 0.000 0.225 136 G C 0.388 175.356 174.900 0.113 0.000 1.304 136 G CA 0.357 45.377 45.100 -0.134 0.000 0.816 136 G HN 0.824 nan 8.290 nan 0.000 0.528 137 S N 1.049 116.786 115.700 0.062 0.000 2.585 137 S HA 0.622 5.092 4.470 0.001 0.000 0.273 137 S C 1.540 176.207 174.600 0.112 0.000 1.339 137 S CA 1.107 59.365 58.200 0.098 0.000 1.028 137 S CB 1.509 64.737 63.200 0.047 0.000 0.906 137 S HN 2.609 nan 8.310 nan 0.000 0.528 138 G N 3.151 112.009 108.800 0.097 0.000 2.866 138 G HA2 -0.397 3.564 3.960 0.001 0.000 0.274 138 G HA3 -0.397 3.564 3.960 0.001 0.000 0.274 138 G C 0.785 175.753 174.900 0.113 0.000 1.413 138 G CA 0.692 45.855 45.100 0.106 0.000 0.997 138 G HN 1.001 nan 8.290 nan 0.000 0.559 139 R N 1.261 121.832 120.500 0.119 0.000 2.136 139 R HA -0.095 4.245 4.340 0.001 0.000 0.242 139 R C 2.178 178.556 176.300 0.129 0.000 1.131 139 R CA 2.945 59.114 56.100 0.115 0.000 0.937 139 R CB -1.018 29.351 30.300 0.115 0.000 0.863 139 R HN 0.654 nan 8.270 nan 0.000 0.435 140 N N -0.993 117.809 118.700 0.170 0.000 2.383 140 N HA 0.088 4.828 4.740 0.001 0.000 0.192 140 N C 0.341 176.026 175.510 0.292 0.000 1.141 140 N CA 0.504 53.695 53.050 0.235 0.000 0.851 140 N CB 0.637 39.300 38.487 0.293 0.000 0.976 140 N HN 0.583 nan 8.380 nan 0.000 0.465 141 G N 1.008 109.933 108.800 0.209 0.000 2.179 141 G HA2 -0.288 3.672 3.960 0.001 0.000 0.260 141 G HA3 -0.288 3.672 3.960 0.001 0.000 0.260 141 G C 0.042 174.916 174.900 -0.044 0.000 0.977 141 G CA -0.282 44.904 45.100 0.143 0.000 0.641 141 G HN 0.235 nan 8.290 nan 0.000 0.533 142 F N 1.896 121.747 119.950 -0.165 0.000 2.518 142 F HA 0.451 4.979 4.527 0.001 0.000 0.359 142 F C -1.291 174.161 175.800 -0.579 0.000 1.118 142 F CA -1.699 55.962 58.000 -0.565 0.000 1.287 142 F CB 0.570 39.403 39.000 -0.279 0.000 1.132 142 F HN -0.121 nan 8.300 nan 0.000 0.587 143 P HA 0.062 nan 4.420 nan 0.000 0.269 143 P C 0.238 177.415 177.300 -0.205 0.000 1.209 143 P CA -0.088 62.786 63.100 -0.377 0.000 0.776 143 P CB 0.694 32.143 31.700 -0.419 0.000 0.876 144 K N 1.451 121.773 120.400 -0.130 0.000 2.044 144 K HA -0.247 4.073 4.320 0.001 0.000 0.210 144 K C 1.886 178.401 176.600 -0.142 0.000 1.049 144 K CA 1.389 57.622 56.287 -0.091 0.000 0.927 144 K CB -0.205 32.257 32.500 -0.062 0.000 0.713 144 K HN 0.507 nan 8.250 nan 0.000 0.443 145 Q N 0.781 120.488 119.800 -0.156 0.000 2.079 145 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 145 Q C 1.843 177.733 176.000 -0.183 0.000 0.974 145 Q CA 1.929 57.624 55.803 -0.180 0.000 0.840 145 Q CB -0.220 28.435 28.738 -0.138 0.000 0.898 145 Q HN 0.287 nan 8.270 nan 0.000 0.430 146 T N 1.183 115.642 114.554 -0.158 0.000 2.708 146 T HA -0.095 4.256 4.350 0.001 0.000 0.266 146 T C 1.844 176.492 174.700 -0.087 0.000 1.037 146 T CA 1.725 63.762 62.100 -0.105 0.000 1.146 146 T CB -0.450 68.324 68.868 -0.156 0.000 0.865 146 T HN 0.454 nan 8.240 nan 0.000 0.435 147 A N 1.598 124.350 122.820 -0.112 0.000 1.877 147 A HA 0.118 4.438 4.320 0.001 0.000 0.216 147 A C 2.680 180.119 177.584 -0.243 0.000 1.186 147 A CA 1.957 53.872 52.037 -0.202 0.000 0.620 147 A CB -1.231 17.655 19.000 -0.190 0.000 0.822 147 A HN 0.513 nan 8.150 nan 0.000 0.443 148 A N -1.218 121.400 122.820 -0.337 0.000 1.883 148 A HA -0.243 4.077 4.320 0.001 0.000 0.217 148 A C 2.223 179.518 177.584 -0.481 0.000 1.186 148 A CA 1.909 53.551 52.037 -0.657 0.000 0.624 148 A CB -0.581 17.796 19.000 -1.038 0.000 0.822 148 A HN 0.538 nan 8.150 nan 0.000 0.444 149 Q N -0.103 119.504 119.800 -0.322 0.000 2.061 149 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 149 Q C 2.128 178.030 176.000 -0.164 0.000 0.984 149 Q CA 1.807 57.478 55.803 -0.220 0.000 0.846 149 Q CB -0.348 28.304 28.738 -0.143 0.000 0.902 149 Q HN 0.710 nan 8.270 nan 0.000 0.421 150 L N 0.039 121.183 121.223 -0.133 0.000 2.046 150 L HA -0.200 4.141 4.340 0.001 0.000 0.208 150 L C 2.579 179.375 176.870 -0.122 0.000 1.077 150 L CA 0.920 55.705 54.840 -0.092 0.000 0.747 150 L CB -0.433 41.590 42.059 -0.059 0.000 0.896 150 L HN 0.193 nan 8.230 nan 0.000 0.432 151 I N -0.691 119.776 120.570 -0.171 0.000 2.179 151 I HA -0.300 3.870 4.170 0.001 0.000 0.242 151 I C 2.350 178.373 176.117 -0.156 0.000 1.088 151 I CA 1.008 62.205 61.300 -0.172 0.000 1.357 151 I CB -0.250 37.654 38.000 -0.159 0.000 1.051 151 I HN 0.211 nan 8.210 nan 0.000 0.409 152 L N 0.849 121.962 121.223 -0.183 0.000 2.093 152 L HA -0.203 4.138 4.340 0.001 0.000 0.208 152 L C 2.490 179.317 176.870 -0.072 0.000 1.085 152 L CA 1.726 56.490 54.840 -0.127 0.000 0.755 152 L CB -1.227 40.709 42.059 -0.206 0.000 0.904 152 L HN 0.353 nan 8.230 nan 0.000 0.435 153 K N 0.193 120.543 120.400 -0.082 0.000 2.057 153 K HA -0.154 4.166 4.320 0.001 0.000 0.207 153 K C 2.081 178.663 176.600 -0.029 0.000 1.049 153 K CA 1.423 57.683 56.287 -0.045 0.000 0.931 153 K CB 0.133 32.608 32.500 -0.042 0.000 0.714 153 K HN 0.205 nan 8.250 nan 0.000 0.440 154 A N 1.286 124.076 122.820 -0.049 0.000 1.898 154 A HA -0.085 4.235 4.320 0.001 0.000 0.216 154 A C 2.073 179.627 177.584 -0.051 0.000 1.181 154 A CA 1.241 53.253 52.037 -0.042 0.000 0.620 154 A CB -0.460 18.502 19.000 -0.064 0.000 0.819 154 A HN 0.336 nan 8.150 nan 0.000 0.442 155 I N -0.798 119.721 120.570 -0.085 0.000 2.202 155 I HA -0.209 3.962 4.170 0.001 0.000 0.242 155 I C 2.858 178.968 176.117 -0.012 0.000 1.091 155 I CA 1.461 62.689 61.300 -0.120 0.000 1.368 155 I CB -0.263 37.718 38.000 -0.032 0.000 1.058 155 I HN 0.423 nan 8.210 nan 0.000 0.410 156 S N -0.028 115.712 115.700 0.066 0.000 2.359 156 S HA -0.253 4.217 4.470 0.001 0.000 0.224 156 S C 2.305 176.964 174.600 0.100 0.000 1.035 156 S CA 2.179 60.450 58.200 0.119 0.000 1.018 156 S CB -0.367 62.867 63.200 0.057 0.000 0.876 156 S HN 0.457 nan 8.310 nan 0.000 0.448 157 S N -0.715 115.013 115.700 0.048 0.000 2.370 157 S HA -0.172 4.298 4.470 0.001 0.000 0.226 157 S C 1.702 176.315 174.600 0.022 0.000 1.033 157 S CA 1.594 59.815 58.200 0.036 0.000 1.011 157 S CB -0.821 62.392 63.200 0.022 0.000 0.852 157 S HN 0.745 nan 8.310 nan 0.000 0.457 158 Y N 0.870 121.086 120.300 -0.140 0.000 2.128 158 Y HA -0.121 4.429 4.550 0.000 0.000 0.284 158 Y C 1.750 177.553 175.900 -0.162 0.000 1.154 158 Y CA 2.088 60.055 58.100 -0.221 0.000 1.149 158 Y CB -0.606 37.595 38.460 -0.430 0.000 0.976 158 Y HN 0.397 nan 8.280 nan 0.000 0.505 159 F N -0.823 119.213 119.950 0.142 0.000 2.407 159 F HA -0.114 4.414 4.527 0.001 0.000 0.299 159 F C 2.087 177.878 175.800 -0.016 0.000 1.097 159 F CA 0.775 58.813 58.000 0.063 0.000 1.422 159 F CB -0.149 38.922 39.000 0.118 0.000 1.067 159 F HN 0.048 nan 8.300 nan 0.000 0.539 160 V N -4.723 115.279 119.914 0.147 0.000 3.649 160 V HA 0.134 4.254 4.120 0.001 0.000 0.275 160 V C 1.004 177.105 176.094 0.012 0.000 1.281 160 V CA 0.890 63.241 62.300 0.086 0.000 1.143 160 V CB -0.166 31.709 31.823 0.086 0.000 0.892 160 V HN 0.163 nan 8.190 nan 0.000 0.441 161 S N -0.254 115.410 115.700 -0.060 0.000 2.549 161 S HA 0.194 4.665 4.470 0.001 0.000 0.225 161 S C 0.839 175.335 174.600 -0.174 0.000 1.039 161 S CA 0.341 58.473 58.200 -0.113 0.000 0.942 161 S CB 0.571 63.687 63.200 -0.141 0.000 0.881 161 S HN 0.626 nan 8.310 nan 0.000 0.503 162 T N 3.513 117.925 114.554 -0.236 0.000 3.060 162 T HA 0.305 4.655 4.350 0.001 0.000 0.367 162 T C 0.875 175.542 174.700 -0.055 0.000 1.229 162 T CA -0.394 61.567 62.100 -0.231 0.000 1.104 162 T CB 0.795 69.339 68.868 -0.541 0.000 1.083 162 T HN 0.010 nan 8.240 nan 0.000 0.524 163 M N 1.447 121.033 119.600 -0.024 0.000 2.159 163 M HA -0.052 4.428 4.480 0.001 0.000 0.263 163 M C 2.380 178.697 176.300 0.027 0.000 1.063 163 M CA 1.344 56.652 55.300 0.012 0.000 1.110 163 M CB -1.257 31.345 32.600 0.005 0.000 1.374 163 M HN 0.615 nan 8.290 nan 0.000 0.411 164 S N -1.085 114.630 115.700 0.024 0.000 2.603 164 S HA 0.044 4.515 4.470 0.001 0.000 0.220 164 S C 1.022 175.662 174.600 0.067 0.000 0.967 164 S CA -0.123 58.099 58.200 0.036 0.000 0.920 164 S CB -0.454 62.762 63.200 0.027 0.000 0.773 164 S HN 0.364 nan 8.310 nan 0.000 0.529 165 S N 2.388 118.153 115.700 0.109 0.000 2.642 165 S HA 0.016 4.487 4.470 0.001 0.000 0.308 165 S C 1.286 175.970 174.600 0.140 0.000 1.255 165 S CA 0.356 58.676 58.200 0.199 0.000 1.057 165 S CB 0.214 63.655 63.200 0.402 0.000 0.785 165 S HN 0.683 nan 8.310 nan 0.000 0.500 166 S N 4.607 120.387 115.700 0.133 0.000 2.524 166 S HA 0.224 4.695 4.470 0.001 0.000 0.216 166 S C 0.538 175.181 174.600 0.072 0.000 0.987 166 S CA -0.316 57.931 58.200 0.078 0.000 0.909 166 S CB -0.314 62.921 63.200 0.060 0.000 0.781 166 S HN 0.709 nan 8.310 nan 0.000 0.521 167 I N 2.832 123.485 120.570 0.138 0.000 2.505 167 I HA 0.136 4.307 4.170 0.001 0.000 0.287 167 I C 1.113 177.209 176.117 -0.034 0.000 1.104 167 I CA -0.293 61.077 61.300 0.115 0.000 1.387 167 I CB 0.658 38.845 38.000 0.311 0.000 1.404 167 I HN 0.065 nan 8.210 nan 0.000 0.528 168 K N 3.674 124.037 120.400 -0.061 0.000 2.335 168 K HA 0.209 4.529 4.320 0.001 0.000 0.195 168 K C 0.258 176.760 176.600 -0.163 0.000 1.058 168 K CA 0.603 56.816 56.287 -0.124 0.000 0.988 168 K CB 0.518 32.974 32.500 -0.072 0.000 0.880 168 K HN 0.493 nan 8.250 nan 0.000 0.513 169 T N 1.206 115.661 114.554 -0.164 0.000 2.881 169 T HA 0.429 4.780 4.350 0.001 0.000 0.290 169 T C -0.885 173.605 174.700 -0.350 0.000 1.000 169 T CA -0.558 61.362 62.100 -0.301 0.000 0.978 169 T CB 2.653 71.281 68.868 -0.400 0.000 0.997 169 T HN -0.310 nan 8.240 nan 0.000 0.443 170 V N 3.894 123.573 119.914 -0.392 0.000 2.444 170 V HA 0.465 4.585 4.120 0.001 0.000 0.294 170 V C -1.214 174.515 176.094 -0.608 0.000 1.022 170 V CA -0.930 61.159 62.300 -0.351 0.000 0.850 170 V CB 0.882 32.597 31.823 -0.181 0.000 0.992 170 V HN 0.845 nan 8.190 nan 0.000 0.426 171 Y N 3.810 123.914 120.300 -0.328 0.000 2.361 171 Y HA 0.629 5.179 4.550 0.000 0.000 0.332 171 Y C -0.269 175.323 175.900 -0.513 0.000 1.101 171 Y CA -0.651 57.228 58.100 -0.368 0.000 1.137 171 Y CB 1.718 40.030 38.460 -0.245 0.000 1.207 171 Y HN 0.531 nan 8.280 nan 0.000 0.463 172 F N 2.169 122.189 119.950 0.116 0.000 2.382 172 F HA 0.450 4.977 4.527 0.000 0.000 0.361 172 F C -0.709 175.021 175.800 -0.116 0.000 1.109 172 F CA -1.075 56.887 58.000 -0.064 0.000 1.031 172 F CB 0.969 39.829 39.000 -0.233 0.000 1.234 172 F HN 0.067 nan 8.300 nan 0.000 0.445 173 V N 5.672 125.598 119.914 0.020 0.000 2.348 173 V HA 0.416 4.536 4.120 0.001 0.000 0.270 173 V C 0.007 176.097 176.094 -0.007 0.000 1.037 173 V CA -0.506 61.764 62.300 -0.050 0.000 0.872 173 V CB 0.731 32.494 31.823 -0.100 0.000 1.002 173 V HN 0.586 nan 8.190 nan 0.000 0.464 174 L N 4.041 125.259 121.223 -0.007 0.000 2.323 174 L HA 0.620 4.960 4.340 0.001 0.000 0.265 174 L C 0.594 177.542 176.870 0.130 0.000 1.012 174 L CA -0.597 54.265 54.840 0.037 0.000 0.820 174 L CB 1.843 43.838 42.059 -0.107 0.000 1.334 174 L HN 0.652 nan 8.230 nan 0.000 0.427 175 F N -1.398 118.530 119.950 -0.038 0.000 2.592 175 F HA 0.281 4.808 4.527 0.001 0.000 0.280 175 F C 0.478 176.272 175.800 -0.010 0.000 1.083 175 F CA -0.806 57.180 58.000 -0.024 0.000 1.365 175 F CB -0.404 38.584 39.000 -0.020 0.000 1.100 175 F HN 0.472 nan 8.300 nan 0.000 0.633 176 D N 0.152 120.088 120.400 -0.774 0.000 2.253 176 D HA 0.304 4.944 4.640 0.001 0.000 0.249 176 D C 0.920 177.066 176.300 -0.258 0.000 1.049 176 D CA -0.373 53.343 54.000 -0.474 0.000 0.929 176 D CB 1.840 42.258 40.800 -0.636 0.000 1.176 176 D HN -0.020 nan 8.370 nan 0.000 0.437 177 S N 0.589 116.204 115.700 -0.142 0.000 2.370 177 S HA -0.246 4.224 4.470 0.001 0.000 0.226 177 S C 1.588 176.137 174.600 -0.085 0.000 1.033 177 S CA 1.305 59.453 58.200 -0.085 0.000 1.011 177 S CB -0.465 62.704 63.200 -0.051 0.000 0.852 177 S HN 0.775 nan 8.310 nan 0.000 0.457 178 E N 1.100 121.239 120.200 -0.103 0.000 2.085 178 E HA -0.145 4.206 4.350 0.001 0.000 0.194 178 E C 1.918 178.473 176.600 -0.074 0.000 0.994 178 E CA 1.413 57.764 56.400 -0.082 0.000 0.801 178 E CB -0.129 29.521 29.700 -0.084 0.000 0.743 178 E HN 0.385 nan 8.360 nan 0.000 0.453 179 S N 0.448 116.080 115.700 -0.114 0.000 2.382 179 S HA -0.115 4.356 4.470 0.001 0.000 0.228 179 S C 1.940 176.568 174.600 0.046 0.000 1.027 179 S CA 1.065 59.241 58.200 -0.040 0.000 0.991 179 S CB -0.201 62.907 63.200 -0.153 0.000 0.823 179 S HN 0.301 nan 8.310 nan 0.000 0.469 180 I N 1.382 121.936 120.570 -0.027 0.000 2.179 180 I HA -0.147 4.023 4.170 0.001 0.000 0.242 180 I C 2.722 178.859 176.117 0.034 0.000 1.088 180 I CA 1.225 62.531 61.300 0.010 0.000 1.357 180 I CB -0.878 37.112 38.000 -0.016 0.000 1.051 180 I HN 0.372 nan 8.210 nan 0.000 0.409 181 G N 1.101 109.900 108.800 -0.001 0.000 2.440 181 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 181 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 181 G C 1.699 176.587 174.900 -0.021 0.000 1.154 181 G CA 0.658 45.752 45.100 -0.010 0.000 0.767 181 G HN 0.309 nan 8.290 nan 0.000 0.552 182 I N -0.888 119.666 120.570 -0.027 0.000 2.179 182 I HA -0.172 3.998 4.170 0.001 0.000 0.242 182 I C 2.477 178.501 176.117 -0.155 0.000 1.088 182 I CA 1.066 62.311 61.300 -0.092 0.000 1.357 182 I CB -0.276 37.660 38.000 -0.106 0.000 1.051 182 I HN 0.113 nan 8.210 nan 0.000 0.409 183 Y N 0.342 120.551 120.300 -0.151 0.000 2.224 183 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 183 Y C 2.527 178.326 175.900 -0.169 0.000 1.146 183 Y CA 1.349 59.319 58.100 -0.216 0.000 1.182 183 Y CB -0.506 37.809 38.460 -0.242 0.000 0.983 183 Y HN -0.095 nan 8.280 nan 0.000 0.524 184 V N -0.113 119.825 119.914 0.040 0.000 2.427 184 V HA -0.315 3.805 4.120 0.001 0.000 0.248 184 V C 1.971 178.046 176.094 -0.032 0.000 1.051 184 V CA 1.916 64.225 62.300 0.016 0.000 1.048 184 V CB -0.632 31.208 31.823 0.028 0.000 0.666 184 V HN 0.456 nan 8.190 nan 0.000 0.456 185 Q N -0.589 119.175 119.800 -0.060 0.000 2.046 185 Q HA -0.178 4.162 4.340 0.001 0.000 0.200 185 Q C 2.383 178.320 176.000 -0.106 0.000 0.975 185 Q CA 1.345 57.104 55.803 -0.074 0.000 0.836 185 Q CB -0.180 28.511 28.738 -0.079 0.000 0.896 185 Q HN 0.561 nan 8.270 nan 0.000 0.428 186 E N 0.716 120.813 120.200 -0.172 0.000 2.072 186 E HA -0.168 4.182 4.350 0.001 0.000 0.191 186 E C 1.863 178.363 176.600 -0.167 0.000 0.985 186 E CA 0.937 57.213 56.400 -0.208 0.000 0.801 186 E CB -0.255 29.233 29.700 -0.354 0.000 0.750 186 E HN 0.360 nan 8.360 nan 0.000 0.452 187 M N 0.398 119.906 119.600 -0.154 0.000 2.159 187 M HA -0.129 4.352 4.480 0.001 0.000 0.263 187 M C 2.025 178.295 176.300 -0.051 0.000 1.063 187 M CA 1.724 56.974 55.300 -0.083 0.000 1.110 187 M CB -0.044 32.545 32.600 -0.017 0.000 1.374 187 M HN 0.072 nan 8.290 nan 0.000 0.411 188 A N 0.042 122.833 122.820 -0.047 0.000 2.178 188 A HA -0.153 4.168 4.320 0.001 0.000 0.218 188 A C 1.882 179.439 177.584 -0.046 0.000 1.157 188 A CA 1.417 53.433 52.037 -0.036 0.000 0.689 188 A CB -0.561 18.424 19.000 -0.026 0.000 0.787 188 A HN 0.585 nan 8.150 nan 0.000 0.465 189 K N -0.649 119.716 120.400 -0.059 0.000 2.418 189 K HA 0.194 4.514 4.320 0.001 0.000 0.195 189 K C -0.180 176.384 176.600 -0.059 0.000 1.035 189 K CA 0.041 56.296 56.287 -0.054 0.000 1.003 189 K CB -0.072 32.392 32.500 -0.061 0.000 0.793 189 K HN 0.431 nan 8.250 nan 0.000 0.494 190 L N 2.076 123.254 121.223 -0.075 0.000 2.349 190 L HA 0.068 4.408 4.340 0.001 0.000 0.275 190 L C -0.368 176.388 176.870 -0.190 0.000 1.115 190 L CA -0.349 54.431 54.840 -0.101 0.000 0.820 190 L CB 0.531 42.543 42.059 -0.079 0.000 1.135 190 L HN 0.187 nan 8.230 nan 0.000 0.445 191 D N 2.668 122.906 120.400 -0.271 0.000 2.810 191 D HA -0.207 4.433 4.640 0.001 0.000 0.224 191 D C 0.452 176.531 176.300 -0.369 0.000 1.222 191 D CA 1.196 54.818 54.000 -0.629 0.000 0.698 191 D CB -0.307 39.637 40.800 -1.426 0.000 0.961 191 D HN 0.711 nan 8.370 nan 0.000 0.403 192 A N 0.836 123.617 122.820 -0.065 0.000 2.630 192 A HA 0.339 4.659 4.320 0.001 0.000 0.290 192 A C 0.794 178.449 177.584 0.118 0.000 1.267 192 A CA -0.261 51.790 52.037 0.023 0.000 0.950 192 A CB -0.014 18.985 19.000 -0.003 0.000 1.144 192 A HN 0.476 nan 8.150 nan 0.000 0.527 193 N N 0.000 118.849 118.700 0.249 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 53.166 53.050 0.194 0.000 0.885 193 N CB 0.000 38.593 38.487 0.177 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667