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 2vp9_1_G DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.709 174.700 0.015 0.000 1.109 12 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 12 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 13 K N 1.159 121.561 120.400 0.004 0.000 2.202 13 K HA 0.496 4.816 4.320 -0.000 0.000 0.264 13 K C -0.535 176.130 176.600 0.109 0.000 1.010 13 K CA -0.719 55.596 56.287 0.048 0.000 0.940 13 K CB 0.526 33.052 32.500 0.044 0.000 0.983 13 K HN 0.283 nan 8.250 nan 0.000 0.475 14 Y N 1.242 121.559 120.300 0.028 0.000 2.610 14 Y HA 0.032 4.582 4.550 -0.000 0.000 0.332 14 Y C 0.959 176.906 175.900 0.080 0.000 1.201 14 Y CA 1.094 59.221 58.100 0.044 0.000 1.465 14 Y CB 0.268 38.751 38.460 0.039 0.000 1.283 14 Y HN 0.861 nan 8.280 nan 0.000 0.563 15 A N 3.060 125.493 122.820 -0.646 0.000 3.721 15 A HA -0.364 3.956 4.320 -0.000 0.000 0.270 15 A C 0.761 178.303 177.584 -0.070 0.000 1.036 15 A CA 1.107 52.844 52.037 -0.499 0.000 1.102 15 A CB -2.571 16.106 19.000 -0.539 0.000 1.100 15 A HN 0.870 nan 8.150 nan 0.000 0.887 16 E N -0.244 119.968 120.200 0.021 0.000 2.608 16 E HA 0.300 4.650 4.350 -0.000 0.000 0.259 16 E C 1.355 177.948 176.600 -0.011 0.000 0.951 16 E CA 1.481 57.879 56.400 -0.005 0.000 0.945 16 E CB -0.233 29.389 29.700 -0.130 0.000 0.916 16 E HN 1.954 nan 8.360 nan 0.000 0.477 17 G N 3.420 112.226 108.800 0.010 0.000 2.258 17 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.274 17 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.274 17 G C 0.625 175.542 174.900 0.029 0.000 1.021 17 G CA 0.934 46.044 45.100 0.017 0.000 0.798 17 G HN 0.799 nan 8.290 nan 0.000 0.507 18 T N -3.964 110.613 114.554 0.039 0.000 3.084 18 T HA 0.503 4.853 4.350 -0.000 0.000 0.270 18 T C 0.402 175.110 174.700 0.013 0.000 1.008 18 T CA 0.138 62.239 62.100 0.002 0.000 0.900 18 T CB 0.662 69.497 68.868 -0.055 0.000 1.084 18 T HN 0.297 nan 8.240 nan 0.000 0.538 19 Q N 2.373 122.200 119.800 0.044 0.000 2.356 19 Q HA 0.500 4.840 4.340 -0.000 0.000 0.270 19 Q C -2.726 173.311 176.000 0.061 0.000 1.058 19 Q CA -1.815 54.009 55.803 0.035 0.000 0.802 19 Q CB 2.781 31.520 28.738 0.003 0.000 1.303 19 Q HN 0.282 nan 8.270 nan 0.000 0.444 20 P HA 0.250 nan 4.420 nan 0.000 0.282 20 P C -0.327 177.052 177.300 0.132 0.000 1.287 20 P CA -0.664 62.500 63.100 0.106 0.000 0.792 20 P CB 0.602 32.364 31.700 0.103 0.000 1.163 21 F N 0.653 120.622 119.950 0.033 0.000 2.579 21 F HA 0.007 4.534 4.527 -0.000 0.000 0.397 21 F C 0.101 175.920 175.800 0.032 0.000 1.027 21 F CA 1.424 59.444 58.000 0.034 0.000 1.217 21 F CB -0.079 38.938 39.000 0.028 0.000 0.986 21 F HN 0.097 nan 8.300 nan 0.000 0.551 22 T N 6.095 120.445 114.554 -0.339 0.000 2.841 22 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 22 T C -0.940 173.628 174.700 -0.220 0.000 1.000 22 T CA -0.618 61.390 62.100 -0.153 0.000 0.977 22 T CB 1.636 70.459 68.868 -0.076 0.000 0.979 22 T HN 0.324 nan 8.240 nan 0.000 0.446 23 V N 4.524 124.408 119.914 -0.049 0.000 2.495 23 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 23 V C -0.605 175.501 176.094 0.020 0.000 1.031 23 V CA -0.848 61.445 62.300 -0.011 0.000 0.871 23 V CB 1.636 33.496 31.823 0.061 0.000 0.988 23 V HN 0.690 nan 8.190 nan 0.000 0.432 24 L N 5.471 126.726 121.223 0.054 0.000 2.305 24 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 24 L C -0.684 176.248 176.870 0.105 0.000 1.013 24 L CA -0.648 54.256 54.840 0.107 0.000 0.819 24 L CB 1.622 43.803 42.059 0.203 0.000 1.227 24 L HN 0.382 nan 8.230 nan 0.000 0.417 25 I N 3.214 123.849 120.570 0.109 0.000 2.301 25 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 25 I C 0.313 176.534 176.117 0.172 0.000 1.046 25 I CA -0.129 61.242 61.300 0.118 0.000 1.282 25 I CB 0.568 38.647 38.000 0.131 0.000 1.409 25 I HN 0.599 nan 8.210 nan 0.000 0.484 26 E N 4.250 124.558 120.200 0.180 0.000 2.221 26 E HA 0.851 5.201 4.350 -0.000 0.000 0.268 26 E C 0.076 176.869 176.600 0.322 0.000 0.933 26 E CA -0.647 55.920 56.400 0.279 0.000 0.809 26 E CB 3.020 32.826 29.700 0.177 0.000 1.190 26 E HN 0.811 nan 8.360 nan 0.000 0.406 27 G N 1.426 110.456 108.800 0.384 0.000 2.361 27 G HA2 0.024 3.984 3.960 -0.000 0.000 0.299 27 G HA3 0.024 3.984 3.960 -0.000 0.000 0.299 27 G C -0.793 174.130 174.900 0.038 0.000 1.544 27 G CA -0.934 44.314 45.100 0.247 0.000 0.860 27 G HN 0.321 nan 8.290 nan 0.000 0.610 28 N N -0.641 117.969 118.700 -0.150 0.000 2.297 28 N HA 0.211 4.951 4.740 -0.000 0.000 0.232 28 N C 0.951 176.536 175.510 0.125 0.000 1.311 28 N CA -0.333 52.640 53.050 -0.128 0.000 0.897 28 N CB 0.256 38.695 38.487 -0.080 0.000 1.137 28 N HN 0.466 nan 8.380 nan 0.000 0.449 29 I N 0.418 121.114 120.570 0.210 0.000 2.710 29 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 29 I C 1.554 177.760 176.117 0.150 0.000 1.181 29 I CA 0.530 61.971 61.300 0.235 0.000 1.430 29 I CB -0.002 38.175 38.000 0.294 0.000 1.367 29 I HN 0.751 nan 8.210 nan 0.000 0.577 30 G N 4.073 112.949 108.800 0.126 0.000 2.176 30 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 30 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 30 G C 0.625 175.569 174.900 0.074 0.000 1.024 30 G CA 0.487 45.639 45.100 0.086 0.000 0.755 30 G HN 0.842 nan 8.290 nan 0.000 0.507 31 S N -0.912 114.838 115.700 0.082 0.000 2.597 31 S HA 0.466 4.936 4.470 -0.000 0.000 0.224 31 S C 1.815 176.451 174.600 0.061 0.000 0.955 31 S CA 0.871 59.108 58.200 0.062 0.000 0.933 31 S CB 0.556 63.795 63.200 0.065 0.000 0.788 31 S HN 2.266 nan 8.310 nan 0.000 0.488 32 G N 1.647 110.493 108.800 0.077 0.000 2.149 32 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 32 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 32 G C 0.643 175.620 174.900 0.129 0.000 1.018 32 G CA 0.447 45.601 45.100 0.090 0.000 0.728 32 G HN 0.522 nan 8.290 nan 0.000 0.508 33 K N -0.685 119.792 120.400 0.129 0.000 2.057 33 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 33 K C 2.675 179.380 176.600 0.175 0.000 1.050 33 K CA 1.736 58.124 56.287 0.169 0.000 0.935 33 K CB -0.250 32.342 32.500 0.153 0.000 0.715 33 K HN 0.359 nan 8.250 nan 0.000 0.439 34 T N 0.762 115.384 114.554 0.112 0.000 2.684 34 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 34 T C 1.929 176.659 174.700 0.051 0.000 1.036 34 T CA 1.867 64.010 62.100 0.072 0.000 1.148 34 T CB -0.430 68.464 68.868 0.043 0.000 0.863 34 T HN 0.267 nan 8.240 nan 0.000 0.436 35 T N 1.025 115.606 114.554 0.046 0.000 2.607 35 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 35 T C 1.608 176.263 174.700 -0.075 0.000 1.049 35 T CA 1.617 63.703 62.100 -0.022 0.000 1.162 35 T CB -0.657 68.220 68.868 0.015 0.000 0.863 35 T HN 0.436 nan 8.240 nan 0.000 0.424 36 Y N 1.593 121.873 120.300 -0.033 0.000 2.102 36 Y HA -0.160 4.390 4.550 -0.000 0.000 0.280 36 Y C 2.019 178.012 175.900 0.155 0.000 1.178 36 Y CA 1.311 59.452 58.100 0.068 0.000 1.146 36 Y CB -0.554 38.003 38.460 0.162 0.000 0.968 36 Y HN 0.156 nan 8.280 nan 0.000 0.504 37 L N 0.151 121.475 121.223 0.168 0.000 2.376 37 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 37 L C 1.932 178.883 176.870 0.135 0.000 1.133 37 L CA 0.607 55.551 54.840 0.173 0.000 0.816 37 L CB -0.513 41.620 42.059 0.124 0.000 0.933 37 L HN 0.245 nan 8.230 nan 0.000 0.449 38 N N -0.637 118.053 118.700 -0.016 0.000 2.289 38 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 38 N C 1.660 177.163 175.510 -0.012 0.000 1.016 38 N CA 0.994 54.018 53.050 -0.044 0.000 0.872 38 N CB -0.216 38.204 38.487 -0.112 0.000 0.973 38 N HN 0.401 nan 8.380 nan 0.000 0.433 39 H N -0.986 118.081 119.070 -0.004 0.000 2.491 39 H HA 0.018 4.574 4.556 -0.000 0.000 0.290 39 H C 0.997 176.236 175.328 -0.148 0.000 1.050 39 H CA 0.523 56.480 56.048 -0.151 0.000 1.309 39 H CB -0.243 29.307 29.762 -0.352 0.000 1.392 39 H HN 0.260 nan 8.280 nan 0.000 0.554 40 F N 0.079 120.106 119.950 0.129 0.000 2.727 40 F HA 0.115 4.642 4.527 -0.000 0.000 0.302 40 F C 2.205 178.133 175.800 0.214 0.000 1.097 40 F CA -0.005 58.145 58.000 0.251 0.000 1.330 40 F CB 0.336 39.400 39.000 0.106 0.000 1.084 40 F HN 0.098 nan 8.300 nan 0.000 0.578 41 E N 1.419 121.742 120.200 0.206 0.000 2.107 41 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 41 E C 2.013 178.602 176.600 -0.020 0.000 0.982 41 E CA 1.078 57.532 56.400 0.090 0.000 0.809 41 E CB 0.088 29.813 29.700 0.041 0.000 0.756 41 E HN 0.422 nan 8.360 nan 0.000 0.459 42 K N -0.471 119.817 120.400 -0.187 0.000 2.280 42 K HA -0.176 4.144 4.320 -0.000 0.000 0.202 42 K C 0.865 177.217 176.600 -0.413 0.000 1.047 42 K CA 1.269 57.331 56.287 -0.376 0.000 0.942 42 K CB -0.286 31.874 32.500 -0.566 0.000 0.739 42 K HN 0.292 nan 8.250 nan 0.000 0.457 43 Y N 1.262 121.588 120.300 0.044 0.000 2.470 43 Y HA 0.200 4.750 4.550 -0.000 0.000 0.284 43 Y C 1.676 177.613 175.900 0.063 0.000 1.188 43 Y CA -0.495 57.639 58.100 0.057 0.000 1.269 43 Y CB 0.218 38.732 38.460 0.090 0.000 1.094 43 Y HN -0.108 nan 8.280 nan 0.000 0.518 44 K N 0.754 121.234 120.400 0.134 0.000 2.107 44 K HA -0.243 4.077 4.320 -0.000 0.000 0.211 44 K C 1.000 177.652 176.600 0.086 0.000 1.049 44 K CA 1.510 57.855 56.287 0.097 0.000 0.927 44 K CB -0.269 32.259 32.500 0.046 0.000 0.714 44 K HN 0.435 nan 8.250 nan 0.000 0.452 45 N N 0.777 119.523 118.700 0.077 0.000 2.512 45 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 45 N C 0.360 175.914 175.510 0.074 0.000 1.073 45 N CA 1.095 54.182 53.050 0.062 0.000 0.911 45 N CB 0.055 38.569 38.487 0.045 0.000 0.964 45 N HN 0.321 nan 8.380 nan 0.000 0.447 46 D N -1.166 119.297 120.400 0.106 0.000 2.500 46 D HA 0.306 4.946 4.640 -0.000 0.000 0.218 46 D C -0.336 176.021 176.300 0.096 0.000 1.140 46 D CA 0.007 54.064 54.000 0.095 0.000 0.830 46 D CB 1.446 42.310 40.800 0.107 0.000 1.055 46 D HN 0.078 nan 8.370 nan 0.000 0.512 47 I N 0.958 121.597 120.570 0.114 0.000 2.499 47 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 47 I C -0.727 175.439 176.117 0.081 0.000 1.048 47 I CA -1.005 60.359 61.300 0.107 0.000 1.062 47 I CB 2.143 40.237 38.000 0.158 0.000 1.238 47 I HN 0.010 nan 8.210 nan 0.000 0.426 48 C N 8.027 127.360 119.300 0.056 0.000 2.566 48 C HA 0.397 4.857 4.460 -0.000 0.000 0.393 48 C C -0.129 174.872 174.990 0.018 0.000 1.309 48 C CA -0.270 58.769 59.018 0.034 0.000 1.801 48 C CB -0.522 27.233 27.740 0.024 0.000 2.493 48 C HN 0.665 nan 8.230 nan 0.000 0.575 49 L N 8.167 129.398 121.223 0.014 0.000 2.388 49 L HA 0.486 4.826 4.340 -0.000 0.000 0.267 49 L C -1.107 175.752 176.870 -0.019 0.000 0.995 49 L CA -0.270 54.570 54.840 -0.000 0.000 0.864 49 L CB 1.004 43.086 42.059 0.039 0.000 1.216 49 L HN 0.735 nan 8.230 nan 0.000 0.430 50 L N 4.504 125.703 121.223 -0.041 0.000 2.295 50 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 50 L C 0.721 177.553 176.870 -0.064 0.000 1.018 50 L CA -0.425 54.379 54.840 -0.059 0.000 0.841 50 L CB 1.882 43.894 42.059 -0.078 0.000 1.218 50 L HN 0.573 nan 8.230 nan 0.000 0.424 51 T N -1.074 113.442 114.554 -0.063 0.000 2.868 51 T HA 0.157 4.507 4.350 -0.000 0.000 0.292 51 T C 0.224 174.854 174.700 -0.117 0.000 1.028 51 T CA -0.741 61.319 62.100 -0.066 0.000 1.059 51 T CB 1.278 70.112 68.868 -0.058 0.000 0.991 51 T HN 0.501 nan 8.240 nan 0.000 0.531 52 E N 2.107 122.236 120.200 -0.119 0.000 2.465 52 E HA 0.059 4.409 4.350 -0.000 0.000 0.260 52 E C -1.904 174.451 176.600 -0.408 0.000 0.980 52 E CA -1.553 54.726 56.400 -0.202 0.000 0.927 52 E CB 0.343 29.965 29.700 -0.130 0.000 0.934 52 E HN 0.433 nan 8.360 nan 0.000 0.459 53 P HA -0.001 nan 4.420 nan 0.000 0.228 53 P C 0.545 177.074 177.300 -1.285 0.000 1.748 53 P CA 0.043 62.734 63.100 -0.681 0.000 0.909 53 P CB 0.045 31.465 31.700 -0.468 0.000 1.882 54 V N -0.491 118.747 119.914 -1.128 0.000 2.332 54 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 54 V C 2.409 178.233 176.094 -0.449 0.000 1.055 54 V CA 1.687 63.428 62.300 -0.932 0.000 1.038 54 V CB -0.888 30.711 31.823 -0.373 0.000 0.651 54 V HN 0.239 nan 8.190 nan 0.000 0.450 55 E N 0.523 120.532 120.200 -0.318 0.000 2.118 55 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 55 E C 2.249 178.800 176.600 -0.083 0.000 0.992 55 E CA 1.316 57.628 56.400 -0.147 0.000 0.804 55 E CB -0.255 29.375 29.700 -0.116 0.000 0.741 55 E HN 0.618 nan 8.360 nan 0.000 0.458 56 K N -0.588 119.723 120.400 -0.148 0.000 2.097 56 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 56 K C 1.954 178.756 176.600 0.336 0.000 1.050 56 K CA 1.115 57.437 56.287 0.057 0.000 0.938 56 K CB -0.117 32.391 32.500 0.013 0.000 0.718 56 K HN 0.199 nan 8.250 nan 0.000 0.442 57 W N 1.039 122.450 121.300 0.185 0.000 2.465 57 W HA 0.006 4.666 4.660 -0.000 0.000 0.268 57 W C 1.589 178.207 176.519 0.165 0.000 1.242 57 W CA 0.323 57.823 57.345 0.259 0.000 1.248 57 W CB -0.575 29.029 29.460 0.240 0.000 1.118 57 W HN 0.068 nan 8.180 nan 0.000 0.587 58 R N -0.211 120.452 120.500 0.271 0.000 2.240 58 R HA -0.028 4.312 4.340 -0.000 0.000 0.203 58 R C 0.329 176.678 176.300 0.082 0.000 1.011 58 R CA 0.531 56.719 56.100 0.148 0.000 1.007 58 R CB -0.138 30.215 30.300 0.087 0.000 0.911 58 R HN -0.117 nan 8.270 nan 0.000 0.468 59 N N 0.413 119.165 118.700 0.088 0.000 2.750 59 N HA 0.076 4.816 4.740 -0.000 0.000 0.253 59 N C -1.545 173.989 175.510 0.040 0.000 1.408 59 N CA -0.141 52.934 53.050 0.041 0.000 0.780 59 N CB 1.271 39.775 38.487 0.028 0.000 1.191 59 N HN -0.235 nan 8.380 nan 0.000 0.511 60 V N 3.006 122.914 119.914 -0.010 0.000 2.258 60 V HA 0.235 4.355 4.120 -0.000 0.000 0.258 60 V C 0.134 176.182 176.094 -0.075 0.000 1.121 60 V CA -0.751 61.492 62.300 -0.095 0.000 0.942 60 V CB -0.363 31.288 31.823 -0.286 0.000 1.170 60 V HN 0.534 nan 8.190 nan 0.000 0.487 61 N N 4.080 122.758 118.700 -0.037 0.000 2.714 61 N HA -0.226 4.514 4.740 -0.000 0.000 0.252 61 N C 1.201 176.694 175.510 -0.029 0.000 1.014 61 N CA 1.629 54.662 53.050 -0.027 0.000 0.735 61 N CB -1.137 37.332 38.487 -0.030 0.000 0.924 61 N HN 1.182 nan 8.380 nan 0.000 0.540 62 G N -3.691 105.093 108.800 -0.026 0.000 2.313 62 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 62 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 62 G C -0.053 174.821 174.900 -0.043 0.000 1.023 62 G CA -0.066 45.017 45.100 -0.028 0.000 0.626 62 G HN 0.578 nan 8.290 nan 0.000 0.503 63 V N 2.275 122.152 119.914 -0.062 0.000 2.498 63 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 63 V C 0.420 176.459 176.094 -0.092 0.000 1.048 63 V CA -0.673 61.566 62.300 -0.103 0.000 0.967 63 V CB 1.635 33.380 31.823 -0.131 0.000 0.988 63 V HN 0.407 nan 8.190 nan 0.000 0.473 64 N N 4.415 123.049 118.700 -0.111 0.000 2.521 64 N HA 0.241 4.981 4.740 -0.000 0.000 0.236 64 N C 0.763 176.210 175.510 -0.107 0.000 1.067 64 N CA -0.054 52.960 53.050 -0.060 0.000 0.939 64 N CB 0.887 39.345 38.487 -0.048 0.000 1.201 64 N HN 0.708 nan 8.380 nan 0.000 0.511 65 L N 2.364 123.587 121.223 0.000 0.000 2.083 65 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 65 L C 2.014 178.905 176.870 0.036 0.000 1.083 65 L CA 0.629 55.490 54.840 0.036 0.000 0.752 65 L CB -0.245 41.962 42.059 0.247 0.000 0.899 65 L HN 0.437 nan 8.230 nan 0.000 0.433 66 L N 0.369 121.679 121.223 0.145 0.000 1.990 66 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 66 L C 2.427 179.185 176.870 -0.187 0.000 1.072 66 L CA 1.933 56.733 54.840 -0.067 0.000 0.755 66 L CB -0.610 41.596 42.059 0.244 0.000 0.889 66 L HN 0.255 nan 8.230 nan 0.000 0.432 67 E N -0.740 119.422 120.200 -0.063 0.000 2.017 67 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 67 E C 2.289 178.805 176.600 -0.140 0.000 0.997 67 E CA 1.682 58.053 56.400 -0.048 0.000 0.804 67 E CB -0.294 29.371 29.700 -0.058 0.000 0.757 67 E HN 0.539 nan 8.360 nan 0.000 0.448 68 L N 0.696 121.743 121.223 -0.293 0.000 2.129 68 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 68 L C 2.753 179.493 176.870 -0.216 0.000 1.087 68 L CA 0.880 55.441 54.840 -0.465 0.000 0.757 68 L CB -0.432 40.905 42.059 -1.204 0.000 0.896 68 L HN 0.419 nan 8.230 nan 0.000 0.434 69 M N -0.977 118.480 119.600 -0.238 0.000 2.156 69 M HA -0.227 4.253 4.480 -0.000 0.000 0.264 69 M C 2.190 178.343 176.300 -0.246 0.000 1.067 69 M CA 1.952 57.093 55.300 -0.265 0.000 1.131 69 M CB -0.441 31.679 32.600 -0.799 0.000 1.368 69 M HN 0.191 nan 8.290 nan 0.000 0.416 70 Y N -0.023 120.163 120.300 -0.191 0.000 2.439 70 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 70 Y C 2.567 178.412 175.900 -0.091 0.000 1.130 70 Y CA 0.990 59.003 58.100 -0.145 0.000 1.254 70 Y CB 0.046 38.420 38.460 -0.143 0.000 1.000 70 Y HN 0.275 nan 8.280 nan 0.000 0.554 71 K N -0.239 120.201 120.400 0.068 0.000 2.128 71 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 71 K C 0.028 176.670 176.600 0.070 0.000 1.050 71 K CA 1.288 57.603 56.287 0.046 0.000 0.966 71 K CB 0.414 32.917 32.500 0.005 0.000 0.759 71 K HN -0.038 nan 8.250 nan 0.000 0.454 72 D N -0.257 120.212 120.400 0.114 0.000 2.656 72 D HA 0.202 4.842 4.640 -0.000 0.000 0.303 72 D C -2.297 174.111 176.300 0.180 0.000 1.199 72 D CA -2.152 51.949 54.000 0.168 0.000 0.797 72 D CB 1.210 42.164 40.800 0.257 0.000 1.170 72 D HN -0.100 nan 8.370 nan 0.000 0.509 73 P HA -0.127 nan 4.420 nan 0.000 0.216 73 P C 1.249 178.591 177.300 0.070 0.000 1.150 73 P CA 0.974 64.118 63.100 0.074 0.000 0.837 73 P CB 0.335 32.064 31.700 0.047 0.000 0.786 74 K N -0.591 119.839 120.400 0.051 0.000 2.362 74 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 74 K C 1.963 178.543 176.600 -0.035 0.000 1.046 74 K CA 0.899 57.196 56.287 0.018 0.000 0.952 74 K CB -0.032 32.477 32.500 0.014 0.000 0.753 74 K HN 0.159 nan 8.250 nan 0.000 0.466 75 K N -0.997 119.367 120.400 -0.060 0.000 2.287 75 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 75 K C 0.934 177.245 176.600 -0.482 0.000 1.061 75 K CA 0.328 56.442 56.287 -0.288 0.000 0.976 75 K CB 0.303 32.597 32.500 -0.342 0.000 0.898 75 K HN 0.075 nan 8.250 nan 0.000 0.492 76 W N 0.000 121.298 121.300 -0.005 0.000 3.127 76 W HA 0.312 4.972 4.660 -0.000 0.000 0.344 76 W C 1.620 178.156 176.519 0.028 0.000 1.151 76 W CA -0.020 57.325 57.345 0.000 0.000 1.765 76 W CB 0.502 29.948 29.460 -0.024 0.000 1.085 76 W HN 0.078 nan 8.180 nan 0.000 0.596 77 A N 0.578 123.492 122.820 0.157 0.000 1.898 77 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 77 A C 1.910 179.591 177.584 0.161 0.000 1.181 77 A CA 1.975 54.106 52.037 0.157 0.000 0.620 77 A CB -0.608 18.459 19.000 0.111 0.000 0.819 77 A HN 0.231 nan 8.150 nan 0.000 0.442 78 M N 0.818 120.466 119.600 0.080 0.000 2.059 78 M HA -0.034 4.446 4.480 -0.000 0.000 0.259 78 M C -0.921 175.397 176.300 0.029 0.000 1.072 78 M CA 2.218 57.540 55.300 0.037 0.000 1.117 78 M CB -1.180 31.414 32.600 -0.011 0.000 1.320 78 M HN 0.196 nan 8.290 nan 0.000 0.408 79 P HA -0.190 nan 4.420 nan 0.000 0.215 79 P C 1.788 179.162 177.300 0.122 0.000 1.153 79 P CA 1.569 64.714 63.100 0.075 0.000 0.853 79 P CB -0.636 31.151 31.700 0.145 0.000 0.788 80 F N 1.320 121.303 119.950 0.056 0.000 2.102 80 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 80 F C 2.302 178.015 175.800 -0.146 0.000 1.105 80 F CA 1.729 59.709 58.000 -0.034 0.000 1.239 80 F CB -0.751 38.210 39.000 -0.065 0.000 0.991 80 F HN -0.200 nan 8.300 nan 0.000 0.474 81 Q N -0.181 119.517 119.800 -0.170 0.000 2.123 81 Q HA -0.152 4.188 4.340 -0.000 0.000 0.199 81 Q C 2.558 178.370 176.000 -0.313 0.000 0.966 81 Q CA 1.348 56.971 55.803 -0.300 0.000 0.845 81 Q CB -0.936 27.791 28.738 -0.019 0.000 0.907 81 Q HN 0.472 nan 8.270 nan 0.000 0.439 82 S N 0.118 115.683 115.700 -0.225 0.000 2.365 82 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 82 S C 1.852 176.297 174.600 -0.257 0.000 1.039 82 S CA 1.314 59.351 58.200 -0.272 0.000 1.033 82 S CB -0.293 62.778 63.200 -0.215 0.000 0.887 82 S HN 0.441 nan 8.310 nan 0.000 0.447 83 Y N 1.915 121.992 120.300 -0.371 0.000 2.200 83 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 83 Y C 2.275 177.917 175.900 -0.429 0.000 1.137 83 Y CA 1.098 58.990 58.100 -0.347 0.000 1.163 83 Y CB -0.820 37.470 38.460 -0.285 0.000 0.988 83 Y HN 0.112 nan 8.280 nan 0.000 0.518 84 V N -0.471 118.966 119.914 -0.795 0.000 2.233 84 V HA -0.394 3.726 4.120 -0.000 0.000 0.247 84 V C 2.301 178.136 176.094 -0.431 0.000 1.050 84 V CA 2.630 64.406 62.300 -0.874 0.000 1.010 84 V CB -1.329 29.782 31.823 -1.187 0.000 0.637 84 V HN 0.429 nan 8.190 nan 0.000 0.444 85 T N 0.592 114.940 114.554 -0.343 0.000 2.649 85 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 85 T C 1.847 176.421 174.700 -0.210 0.000 1.036 85 T CA 2.248 64.229 62.100 -0.199 0.000 1.157 85 T CB -0.479 68.263 68.868 -0.210 0.000 0.861 85 T HN 0.323 nan 8.240 nan 0.000 0.445 86 L N 1.593 122.645 121.223 -0.285 0.000 1.994 86 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 86 L C 2.765 179.502 176.870 -0.222 0.000 1.071 86 L CA 2.537 57.231 54.840 -0.244 0.000 0.745 86 L CB -1.388 40.539 42.059 -0.220 0.000 0.892 86 L HN 0.475 nan 8.230 nan 0.000 0.431 87 T N -3.655 110.702 114.554 -0.327 0.000 2.833 87 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 87 T C 1.868 176.497 174.700 -0.120 0.000 1.054 87 T CA 1.439 63.404 62.100 -0.225 0.000 1.135 87 T CB -0.414 68.349 68.868 -0.175 0.000 0.869 87 T HN 0.210 nan 8.240 nan 0.000 0.466 88 M N 1.022 120.563 119.600 -0.098 0.000 2.099 88 M HA 0.219 4.699 4.480 -0.000 0.000 0.262 88 M C 2.393 178.667 176.300 -0.043 0.000 1.067 88 M CA 0.964 56.206 55.300 -0.097 0.000 1.124 88 M CB -1.487 31.079 32.600 -0.057 0.000 1.353 88 M HN 0.287 nan 8.290 nan 0.000 0.410 89 L N -0.393 120.838 121.223 0.013 0.000 2.046 89 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 89 L C 2.571 179.473 176.870 0.053 0.000 1.077 89 L CA 1.275 56.156 54.840 0.069 0.000 0.747 89 L CB -0.486 41.585 42.059 0.021 0.000 0.896 89 L HN 0.389 nan 8.230 nan 0.000 0.432 90 Q N -0.830 118.966 119.800 -0.007 0.000 2.112 90 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 90 Q C 2.368 178.361 176.000 -0.012 0.000 0.987 90 Q CA 2.121 57.924 55.803 -0.001 0.000 0.858 90 Q CB -0.078 28.638 28.738 -0.035 0.000 0.905 90 Q HN 0.428 nan 8.270 nan 0.000 0.420 91 S N -0.389 115.268 115.700 -0.071 0.000 2.338 91 S HA -0.148 4.322 4.470 -0.000 0.000 0.218 91 S C 1.613 176.164 174.600 -0.081 0.000 1.032 91 S CA 0.831 58.965 58.200 -0.110 0.000 0.999 91 S CB -0.428 62.652 63.200 -0.200 0.000 0.905 91 S HN 0.436 nan 8.310 nan 0.000 0.439 92 H N 1.235 120.272 119.070 -0.055 0.000 2.501 92 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 92 H C 2.203 177.486 175.328 -0.074 0.000 1.115 92 H CA 1.811 57.815 56.048 -0.074 0.000 1.242 92 H CB -0.390 29.309 29.762 -0.105 0.000 1.363 92 H HN 0.623 nan 8.280 nan 0.000 0.537 93 T N -3.700 110.898 114.554 0.073 0.000 2.975 93 T HA 0.454 4.804 4.350 -0.000 0.000 0.261 93 T C 0.977 175.679 174.700 0.004 0.000 0.984 93 T CA 0.219 62.333 62.100 0.024 0.000 0.911 93 T CB 0.113 69.046 68.868 0.108 0.000 1.127 93 T HN 0.329 nan 8.240 nan 0.000 0.514 94 A N 4.443 127.274 122.820 0.019 0.000 2.584 94 A HA 0.448 4.768 4.320 -0.000 0.000 0.239 94 A C -1.857 175.726 177.584 -0.001 0.000 1.043 94 A CA -0.817 51.229 52.037 0.014 0.000 0.756 94 A CB -0.362 18.639 19.000 0.001 0.000 0.963 94 A HN 0.428 nan 8.150 nan 0.000 0.511 95 P HA 0.294 nan 4.420 nan 0.000 0.270 95 P C -0.097 177.206 177.300 0.005 0.000 1.223 95 P CA 0.139 63.237 63.100 -0.003 0.000 0.785 95 P CB 1.049 32.751 31.700 0.004 0.000 0.923 96 T N 0.520 115.078 114.554 0.008 0.000 2.886 96 T HA 0.227 4.577 4.350 -0.000 0.000 0.330 96 T C 0.589 175.301 174.700 0.020 0.000 1.488 96 T CA -0.571 61.538 62.100 0.015 0.000 1.054 96 T CB 0.674 69.552 68.868 0.017 0.000 1.348 96 T HN 0.191 nan 8.240 nan 0.000 0.489 97 N N 1.249 119.962 118.700 0.022 0.000 2.415 97 N HA 0.089 4.829 4.740 -0.000 0.000 0.176 97 N C 0.270 175.800 175.510 0.032 0.000 1.042 97 N CA 0.392 53.458 53.050 0.025 0.000 0.902 97 N CB 0.183 38.683 38.487 0.023 0.000 0.986 97 N HN 0.454 nan 8.380 nan 0.000 0.447 98 K N 1.400 121.822 120.400 0.036 0.000 2.397 98 K HA 0.023 4.343 4.320 -0.000 0.000 0.265 98 K C 1.143 177.775 176.600 0.053 0.000 0.982 98 K CA 0.092 56.407 56.287 0.045 0.000 0.931 98 K CB 0.696 33.226 32.500 0.051 0.000 0.943 98 K HN -0.061 nan 8.250 nan 0.000 0.501 99 K N 0.516 120.950 120.400 0.056 0.000 2.400 99 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 99 K C 0.370 177.027 176.600 0.094 0.000 1.033 99 K CA 0.096 56.421 56.287 0.063 0.000 1.021 99 K CB -0.088 32.437 32.500 0.041 0.000 0.808 99 K HN 0.345 nan 8.250 nan 0.000 0.505 100 L N 0.117 121.399 121.223 0.097 0.000 2.455 100 L HA 0.364 4.704 4.340 -0.000 0.000 0.264 100 L C -1.481 175.449 176.870 0.100 0.000 0.968 100 L CA -0.469 54.453 54.840 0.135 0.000 0.827 100 L CB 2.079 44.209 42.059 0.118 0.000 1.317 100 L HN -0.239 nan 8.230 nan 0.000 0.407 101 K N 4.985 125.444 120.400 0.100 0.000 2.324 101 K HA 0.714 5.034 4.320 -0.000 0.000 0.253 101 K C -1.695 174.916 176.600 0.018 0.000 0.932 101 K CA -0.568 55.745 56.287 0.044 0.000 0.799 101 K CB 1.456 33.975 32.500 0.031 0.000 1.154 101 K HN 0.666 nan 8.250 nan 0.000 0.425 102 I N 4.659 125.215 120.570 -0.024 0.000 2.478 102 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 102 I C -0.675 175.405 176.117 -0.062 0.000 1.042 102 I CA -0.656 60.603 61.300 -0.068 0.000 1.067 102 I CB 2.021 39.906 38.000 -0.193 0.000 1.233 102 I HN 0.511 nan 8.210 nan 0.000 0.431 103 M N 4.898 124.474 119.600 -0.039 0.000 2.383 103 M HA 0.345 4.825 4.480 -0.000 0.000 0.325 103 M C -0.333 175.967 176.300 0.001 0.000 1.092 103 M CA -0.540 54.733 55.300 -0.045 0.000 0.961 103 M CB 2.281 34.827 32.600 -0.089 0.000 1.672 103 M HN 0.470 nan 8.290 nan 0.000 0.438 104 E N 4.501 124.701 120.200 0.000 0.000 2.152 104 E HA 0.268 4.618 4.350 -0.000 0.000 0.285 104 E C -0.583 176.063 176.600 0.076 0.000 1.043 104 E CA -0.038 56.394 56.400 0.054 0.000 0.839 104 E CB 0.603 30.329 29.700 0.043 0.000 1.069 104 E HN 0.545 nan 8.360 nan 0.000 0.399 105 R N 1.015 121.607 120.500 0.153 0.000 3.777 105 R HA -0.189 4.151 4.340 -0.000 0.000 0.525 105 R C -0.795 175.604 176.300 0.164 0.000 0.241 105 R CA 1.029 57.259 56.100 0.217 0.000 1.635 105 R CB -1.450 28.982 30.300 0.219 0.000 1.033 105 R HN 0.830 nan 8.270 nan 0.000 0.552 106 S N -1.546 114.274 115.700 0.199 0.000 2.661 106 S HA 0.422 4.892 4.470 -0.000 0.000 0.268 106 S C 0.560 175.193 174.600 0.055 0.000 1.162 106 S CA -0.446 57.873 58.200 0.200 0.000 0.817 106 S CB 1.250 64.720 63.200 0.449 0.000 1.141 106 S HN 0.711 nan 8.310 nan 0.000 0.477 107 I N 0.317 120.867 120.570 -0.032 0.000 2.335 107 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 107 I C 1.558 177.312 176.117 -0.606 0.000 1.129 107 I CA 1.486 62.574 61.300 -0.353 0.000 1.402 107 I CB -0.238 37.478 38.000 -0.473 0.000 1.069 107 I HN 0.685 nan 8.210 nan 0.000 0.424 108 F N 0.492 120.257 119.950 -0.309 0.000 2.186 108 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 108 F C 2.788 177.996 175.800 -0.987 0.000 1.090 108 F CA 1.163 58.734 58.000 -0.714 0.000 1.307 108 F CB -0.798 38.015 39.000 -0.312 0.000 1.019 108 F HN 0.123 nan 8.300 nan 0.000 0.489 109 S N 0.548 116.030 115.700 -0.363 0.000 2.383 109 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 109 S C 2.218 176.786 174.600 -0.054 0.000 1.026 109 S CA 0.621 58.668 58.200 -0.256 0.000 0.981 109 S CB -0.902 62.478 63.200 0.301 0.000 0.818 109 S HN 0.303 nan 8.310 nan 0.000 0.472 110 A N 2.633 125.406 122.820 -0.079 0.000 1.877 110 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 110 A C 2.307 179.796 177.584 -0.158 0.000 1.186 110 A CA 1.623 53.648 52.037 -0.020 0.000 0.620 110 A CB -0.698 18.252 19.000 -0.083 0.000 0.822 110 A HN 0.525 nan 8.150 nan 0.000 0.443 111 R N -1.736 118.398 120.500 -0.611 0.000 2.066 111 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 111 R C 1.939 177.959 176.300 -0.467 0.000 1.131 111 R CA 1.849 57.419 56.100 -0.884 0.000 0.955 111 R CB -0.378 28.889 30.300 -1.722 0.000 0.851 111 R HN 0.670 nan 8.270 nan 0.000 0.432 112 Y N -1.149 118.876 120.300 -0.458 0.000 2.448 112 Y HA -0.061 4.489 4.550 -0.000 0.000 0.289 112 Y C 2.303 178.001 175.900 -0.335 0.000 1.114 112 Y CA 0.042 57.878 58.100 -0.440 0.000 1.235 112 Y CB 0.325 38.329 38.460 -0.761 0.000 1.045 112 Y HN 0.180 nan 8.280 nan 0.000 0.554 113 C N -1.417 117.745 119.300 -0.231 0.000 2.654 113 C HA 0.091 4.551 4.460 -0.000 0.000 0.288 113 C C 2.267 177.096 174.990 -0.269 0.000 1.578 113 C CA -0.150 58.676 59.018 -0.319 0.000 1.941 113 C CB -1.139 26.245 27.740 -0.594 0.000 1.856 113 C HN 0.357 nan 8.230 nan 0.000 0.706 114 F N 1.473 121.426 119.950 0.005 0.000 2.163 114 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 114 F C 2.439 178.294 175.800 0.092 0.000 1.094 114 F CA 1.274 59.318 58.000 0.072 0.000 1.290 114 F CB -1.045 38.018 39.000 0.105 0.000 1.017 114 F HN -0.039 nan 8.300 nan 0.000 0.483 115 V N -0.043 120.019 119.914 0.246 0.000 2.358 115 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 115 V C 2.363 178.582 176.094 0.209 0.000 1.047 115 V CA 2.060 64.510 62.300 0.250 0.000 1.035 115 V CB -0.466 31.534 31.823 0.296 0.000 0.658 115 V HN 0.237 nan 8.190 nan 0.000 0.452 116 E N 0.744 121.030 120.200 0.143 0.000 2.153 116 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 116 E C 2.022 178.626 176.600 0.006 0.000 0.988 116 E CA 1.680 58.120 56.400 0.066 0.000 0.811 116 E CB -0.464 29.264 29.700 0.047 0.000 0.746 116 E HN 0.650 nan 8.360 nan 0.000 0.466 117 N N -0.680 118.036 118.700 0.026 0.000 2.171 117 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 117 N C 1.792 177.356 175.510 0.089 0.000 1.021 117 N CA 1.125 54.189 53.050 0.023 0.000 0.854 117 N CB -0.072 38.394 38.487 -0.035 0.000 0.994 117 N HN 0.267 nan 8.380 nan 0.000 0.426 118 M N 0.527 120.212 119.600 0.141 0.000 2.296 118 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 118 M C 2.316 178.664 176.300 0.081 0.000 1.064 118 M CA 0.941 56.331 55.300 0.149 0.000 1.109 118 M CB -0.081 32.629 32.600 0.182 0.000 1.396 118 M HN 0.130 nan 8.290 nan 0.000 0.430 119 R N 0.385 120.898 120.500 0.021 0.000 2.073 119 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 119 R C 2.166 178.417 176.300 -0.083 0.000 1.134 119 R CA 1.615 57.653 56.100 -0.104 0.000 0.952 119 R CB -0.053 29.997 30.300 -0.417 0.000 0.850 119 R HN 0.298 nan 8.270 nan 0.000 0.433 120 R N 0.521 120.984 120.500 -0.061 0.000 2.073 120 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 120 R C 1.708 178.014 176.300 0.010 0.000 1.134 120 R CA 1.839 57.920 56.100 -0.032 0.000 0.952 120 R CB -0.420 29.868 30.300 -0.021 0.000 0.850 120 R HN 0.589 nan 8.270 nan 0.000 0.433 121 N N -0.297 118.431 118.700 0.048 0.000 2.370 121 N HA 0.002 4.742 4.740 -0.000 0.000 0.198 121 N C 0.549 176.093 175.510 0.056 0.000 1.156 121 N CA 0.588 53.679 53.050 0.069 0.000 0.839 121 N CB 0.798 39.359 38.487 0.122 0.000 0.989 121 N HN 0.267 nan 8.380 nan 0.000 0.468 122 G N 0.585 109.407 108.800 0.037 0.000 2.148 122 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 122 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 122 G C 0.850 175.774 174.900 0.040 0.000 0.981 122 G CA 0.569 45.686 45.100 0.029 0.000 0.670 122 G HN 0.489 nan 8.290 nan 0.000 0.528 123 S N -0.808 114.927 115.700 0.059 0.000 2.414 123 S HA 0.246 4.716 4.470 -0.000 0.000 0.227 123 S C 1.122 175.759 174.600 0.062 0.000 1.022 123 S CA 0.320 58.557 58.200 0.062 0.000 0.958 123 S CB 0.308 63.555 63.200 0.080 0.000 0.797 123 S HN 0.452 nan 8.310 nan 0.000 0.493 124 L N 3.134 124.402 121.223 0.075 0.000 2.265 124 L HA 0.247 4.587 4.340 -0.000 0.000 0.288 124 L C 0.173 177.086 176.870 0.070 0.000 1.058 124 L CA -0.483 54.409 54.840 0.088 0.000 0.809 124 L CB 0.772 42.916 42.059 0.141 0.000 1.179 124 L HN 0.213 nan 8.230 nan 0.000 0.429 125 E N 2.532 122.769 120.200 0.062 0.000 2.404 125 E HA -0.075 4.275 4.350 -0.000 0.000 0.261 125 E C 0.345 177.001 176.600 0.094 0.000 1.074 125 E CA -0.259 56.173 56.400 0.054 0.000 0.917 125 E CB 0.921 30.642 29.700 0.036 0.000 0.965 125 E HN 0.457 nan 8.360 nan 0.000 0.433 126 Q N 2.179 122.028 119.800 0.081 0.000 2.096 126 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 126 Q C 1.952 178.045 176.000 0.155 0.000 0.993 126 Q CA 2.418 58.299 55.803 0.129 0.000 0.862 126 Q CB -0.924 27.863 28.738 0.082 0.000 0.915 126 Q HN 0.827 nan 8.270 nan 0.000 0.416 127 G N -0.208 108.645 108.800 0.088 0.000 2.491 127 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 127 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 127 G C 1.377 176.315 174.900 0.063 0.000 1.180 127 G CA 1.361 46.498 45.100 0.061 0.000 0.774 127 G HN 0.406 nan 8.290 nan 0.000 0.562 128 M N -1.043 118.601 119.600 0.073 0.000 2.132 128 M HA 0.040 4.520 4.480 -0.000 0.000 0.263 128 M C 2.287 178.648 176.300 0.102 0.000 1.065 128 M CA 1.293 56.634 55.300 0.068 0.000 1.122 128 M CB -0.441 32.195 32.600 0.059 0.000 1.365 128 M HN 0.359 nan 8.290 nan 0.000 0.411 129 Y N 1.563 121.886 120.300 0.039 0.000 2.081 129 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 129 Y C 2.092 178.031 175.900 0.064 0.000 1.163 129 Y CA 1.918 60.054 58.100 0.060 0.000 1.135 129 Y CB -0.584 37.913 38.460 0.062 0.000 0.970 129 Y HN 0.278 nan 8.280 nan 0.000 0.498 130 N N -0.455 118.208 118.700 -0.062 0.000 2.149 130 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 130 N C 1.745 177.178 175.510 -0.129 0.000 1.019 130 N CA 1.994 54.959 53.050 -0.140 0.000 0.857 130 N CB -0.751 37.738 38.487 0.004 0.000 0.997 130 N HN 0.448 nan 8.380 nan 0.000 0.426 131 T N 2.081 116.601 114.554 -0.058 0.000 2.708 131 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 131 T C 2.201 176.909 174.700 0.013 0.000 1.037 131 T CA 0.703 62.797 62.100 -0.010 0.000 1.146 131 T CB -0.286 68.604 68.868 0.037 0.000 0.865 131 T HN 0.144 nan 8.240 nan 0.000 0.435 132 L N 0.685 121.867 121.223 -0.070 0.000 2.083 132 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 132 L C 2.935 179.657 176.870 -0.247 0.000 1.083 132 L CA 1.096 55.828 54.840 -0.182 0.000 0.752 132 L CB -0.463 41.499 42.059 -0.161 0.000 0.899 132 L HN 0.158 nan 8.230 nan 0.000 0.433 133 E N -0.039 120.030 120.200 -0.218 0.000 2.106 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 133 E C 2.143 178.731 176.600 -0.020 0.000 0.984 133 E CA 0.829 57.165 56.400 -0.107 0.000 0.806 133 E CB 0.030 29.528 29.700 -0.337 0.000 0.750 133 E HN 0.434 nan 8.360 nan 0.000 0.458 134 E N -0.314 119.841 120.200 -0.074 0.000 2.110 134 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 134 E C 1.984 178.539 176.600 -0.075 0.000 0.988 134 E CA 0.566 56.914 56.400 -0.086 0.000 0.804 134 E CB -0.447 29.156 29.700 -0.163 0.000 0.745 134 E HN 0.382 nan 8.360 nan 0.000 0.458 135 W N 0.575 121.790 121.300 -0.143 0.000 2.335 135 W HA -0.212 4.448 4.660 -0.000 0.000 0.311 135 W C 2.283 178.759 176.519 -0.072 0.000 1.213 135 W CA 1.275 58.536 57.345 -0.141 0.000 1.274 135 W CB -0.784 28.497 29.460 -0.298 0.000 1.148 135 W HN 0.167 nan 8.180 nan 0.000 0.498 136 Y N 0.333 120.750 120.300 0.195 0.000 2.128 136 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 136 Y C 2.376 178.321 175.900 0.075 0.000 1.154 136 Y CA 1.657 59.802 58.100 0.076 0.000 1.149 136 Y CB -0.598 37.847 38.460 -0.026 0.000 0.976 136 Y HN -0.116 nan 8.280 nan 0.000 0.505 137 K N -0.649 119.882 120.400 0.219 0.000 2.063 137 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 137 K C 1.880 178.558 176.600 0.130 0.000 1.048 137 K CA 1.879 58.251 56.287 0.141 0.000 0.928 137 K CB -0.480 32.078 32.500 0.096 0.000 0.713 137 K HN 0.230 nan 8.250 nan 0.000 0.442 138 F N 1.515 121.467 119.950 0.002 0.000 2.186 138 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 138 F C 1.797 177.634 175.800 0.062 0.000 1.090 138 F CA 0.967 58.952 58.000 -0.025 0.000 1.307 138 F CB -0.032 38.863 39.000 -0.176 0.000 1.019 138 F HN -0.123 nan 8.300 nan 0.000 0.489 139 I N 0.304 120.959 120.570 0.142 0.000 2.226 139 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 139 I C 2.411 178.509 176.117 -0.031 0.000 1.100 139 I CA 1.701 63.044 61.300 0.072 0.000 1.374 139 I CB -0.606 37.498 38.000 0.173 0.000 1.057 139 I HN 0.147 nan 8.210 nan 0.000 0.413 140 E N 0.877 121.088 120.200 0.018 0.000 2.114 140 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 140 E C 1.859 178.436 176.600 -0.039 0.000 1.008 140 E CA 1.666 58.079 56.400 0.022 0.000 0.810 140 E CB 0.045 29.782 29.700 0.062 0.000 0.739 140 E HN 0.507 nan 8.360 nan 0.000 0.456 141 E N -1.233 118.885 120.200 -0.136 0.000 2.435 141 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 141 E C 1.385 177.855 176.600 -0.217 0.000 1.029 141 E CA 0.843 57.143 56.400 -0.167 0.000 0.865 141 E CB 0.450 30.035 29.700 -0.193 0.000 0.833 141 E HN 0.244 nan 8.360 nan 0.000 0.510 142 S N -0.867 114.667 115.700 -0.276 0.000 2.653 142 S HA 0.210 4.680 4.470 -0.000 0.000 0.259 142 S C 0.317 174.885 174.600 -0.052 0.000 1.076 142 S CA -0.451 57.599 58.200 -0.250 0.000 1.051 142 S CB 0.505 63.361 63.200 -0.574 0.000 0.994 142 S HN -0.064 nan 8.310 nan 0.000 0.552 143 I N 3.011 123.572 120.570 -0.013 0.000 2.436 143 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 143 I C -0.511 175.673 176.117 0.111 0.000 1.010 143 I CA -0.705 60.660 61.300 0.108 0.000 1.098 143 I CB 1.450 39.525 38.000 0.125 0.000 1.266 143 I HN 0.200 nan 8.210 nan 0.000 0.434 144 H N 6.365 125.446 119.070 0.018 0.000 2.819 144 H HA 0.458 5.014 4.556 -0.000 0.000 0.303 144 H C -1.074 174.239 175.328 -0.025 0.000 1.058 144 H CA -0.532 55.509 56.048 -0.012 0.000 1.471 144 H CB 0.694 30.439 29.762 -0.027 0.000 1.480 144 H HN 0.301 nan 8.280 nan 0.000 0.517 145 V N 5.697 125.449 119.914 -0.271 0.000 2.294 145 V HA 0.172 4.292 4.120 -0.000 0.000 0.272 145 V C 0.283 176.121 176.094 -0.427 0.000 1.027 145 V CA -1.063 61.005 62.300 -0.386 0.000 0.823 145 V CB 0.546 32.169 31.823 -0.332 0.000 1.030 145 V HN 0.724 nan 8.190 nan 0.000 0.457 146 Q N 3.546 123.029 119.800 -0.528 0.000 2.313 146 Q HA 0.589 4.929 4.340 -0.000 0.000 0.266 146 Q C -0.156 175.801 176.000 -0.072 0.000 0.989 146 Q CA 0.459 56.082 55.803 -0.300 0.000 0.890 146 Q CB 1.199 29.802 28.738 -0.224 0.000 1.200 146 Q HN 1.045 nan 8.270 nan 0.000 0.396 147 A N 4.753 127.542 122.820 -0.052 0.000 2.611 147 A HA 0.303 4.623 4.320 -0.000 0.000 0.282 147 A C -0.749 176.748 177.584 -0.146 0.000 1.114 147 A CA -0.661 51.354 52.037 -0.038 0.000 0.800 147 A CB 0.799 19.832 19.000 0.054 0.000 1.325 147 A HN 0.887 nan 8.150 nan 0.000 0.411 148 D N 0.681 120.892 120.400 -0.314 0.000 2.338 148 D HA 0.206 4.846 4.640 -0.000 0.000 0.208 148 D C -0.029 176.088 176.300 -0.306 0.000 0.997 148 D CA 0.843 54.559 54.000 -0.473 0.000 0.880 148 D CB 0.811 40.859 40.800 -1.252 0.000 0.980 148 D HN 0.450 nan 8.370 nan 0.000 0.509 149 L N 0.523 121.609 121.223 -0.227 0.000 2.545 149 L HA 0.381 4.721 4.340 -0.000 0.000 0.258 149 L C -2.010 174.840 176.870 -0.033 0.000 0.942 149 L CA -0.511 54.292 54.840 -0.062 0.000 0.855 149 L CB 2.371 44.469 42.059 0.066 0.000 1.374 149 L HN -0.248 nan 8.230 nan 0.000 0.411 150 I N 5.186 125.739 120.570 -0.029 0.000 2.404 150 I HA 0.451 4.621 4.170 -0.000 0.000 0.293 150 I C -0.530 175.587 176.117 -0.000 0.000 0.992 150 I CA -0.491 60.795 61.300 -0.024 0.000 1.149 150 I CB 1.741 39.672 38.000 -0.115 0.000 1.315 150 I HN 0.449 nan 8.210 nan 0.000 0.446 151 I N 6.524 127.114 120.570 0.033 0.000 2.306 151 I HA 0.120 4.290 4.170 -0.000 0.000 0.288 151 I C -0.714 175.442 176.117 0.065 0.000 1.036 151 I CA -0.653 60.668 61.300 0.036 0.000 1.221 151 I CB 0.415 38.433 38.000 0.031 0.000 1.385 151 I HN 0.466 nan 8.210 nan 0.000 0.472 152 Y N 7.882 128.121 120.300 -0.101 0.000 2.539 152 Y HA 0.260 4.810 4.550 -0.000 0.000 0.352 152 Y C -0.064 175.782 175.900 -0.090 0.000 1.004 152 Y CA -1.136 56.908 58.100 -0.094 0.000 1.278 152 Y CB 0.435 38.823 38.460 -0.121 0.000 1.136 152 Y HN 0.371 nan 8.280 nan 0.000 0.528 153 L N 8.348 129.618 121.223 0.079 0.000 2.395 153 L HA 0.264 4.604 4.340 -0.000 0.000 0.268 153 L C 0.767 177.485 176.870 -0.252 0.000 1.223 153 L CA -0.003 54.758 54.840 -0.131 0.000 1.093 153 L CB -0.261 41.746 42.059 -0.087 0.000 1.349 153 L HN 0.512 nan 8.230 nan 0.000 0.427 154 R N 2.390 122.513 120.500 -0.628 0.000 2.490 154 R HA 0.411 4.751 4.340 -0.000 0.000 0.280 154 R C -0.100 176.055 176.300 -0.243 0.000 1.077 154 R CA 0.175 55.848 56.100 -0.712 0.000 1.065 154 R CB 0.945 30.726 30.300 -0.865 0.000 1.003 154 R HN 0.676 nan 8.270 nan 0.000 0.470 155 T N -0.698 113.801 114.554 -0.091 0.000 2.749 155 T HA 0.273 4.623 4.350 -0.000 0.000 0.310 155 T C -0.731 173.928 174.700 -0.069 0.000 1.496 155 T CA -0.955 61.116 62.100 -0.048 0.000 1.006 155 T CB 1.132 69.986 68.868 -0.024 0.000 1.457 155 T HN 0.551 nan 8.240 nan 0.000 0.497 156 S N 0.299 115.923 115.700 -0.127 0.000 2.585 156 S HA 0.559 5.029 4.470 -0.000 0.000 0.277 156 S C -1.927 172.539 174.600 -0.222 0.000 1.241 156 S CA -1.316 56.722 58.200 -0.270 0.000 1.041 156 S CB 1.008 64.104 63.200 -0.173 0.000 0.987 156 S HN 0.518 nan 8.310 nan 0.000 0.512 157 P HA -0.150 nan 4.420 nan 0.000 0.216 157 P C 0.991 178.286 177.300 -0.008 0.000 1.154 157 P CA 1.415 64.446 63.100 -0.116 0.000 0.865 157 P CB 0.005 31.638 31.700 -0.112 0.000 0.789 158 E N -0.743 119.428 120.200 -0.049 0.000 2.051 158 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 158 E C 2.039 178.676 176.600 0.062 0.000 0.991 158 E CA 1.013 57.407 56.400 -0.010 0.000 0.799 158 E CB -1.311 28.356 29.700 -0.055 0.000 0.748 158 E HN 0.043 nan 8.360 nan 0.000 0.449 159 V N 0.995 120.922 119.914 0.021 0.000 2.343 159 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 159 V C 2.201 178.333 176.094 0.063 0.000 1.051 159 V CA 1.750 64.071 62.300 0.035 0.000 1.036 159 V CB -0.919 30.906 31.823 0.004 0.000 0.654 159 V HN 0.351 nan 8.190 nan 0.000 0.451 160 A N -0.775 122.084 122.820 0.063 0.000 1.858 160 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 160 A C 2.138 179.787 177.584 0.108 0.000 1.190 160 A CA 2.077 54.161 52.037 0.078 0.000 0.617 160 A CB -0.915 18.131 19.000 0.077 0.000 0.827 160 A HN 0.565 nan 8.150 nan 0.000 0.443 161 Y N 0.811 121.122 120.300 0.018 0.000 2.029 161 Y HA -0.359 4.191 4.550 -0.000 0.000 0.269 161 Y C 2.432 178.342 175.900 0.016 0.000 1.201 161 Y CA 2.665 60.778 58.100 0.022 0.000 1.115 161 Y CB -0.415 38.053 38.460 0.013 0.000 0.945 161 Y HN 0.510 nan 8.280 nan 0.000 0.497 162 E N -0.669 119.663 120.200 0.219 0.000 2.097 162 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 162 E C 2.378 178.996 176.600 0.031 0.000 1.000 162 E CA 1.498 57.971 56.400 0.121 0.000 0.804 162 E CB -0.250 29.513 29.700 0.105 0.000 0.740 162 E HN 0.417 nan 8.360 nan 0.000 0.454 163 R N 0.565 121.082 120.500 0.028 0.000 2.062 163 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 163 R C 2.314 178.604 176.300 -0.016 0.000 1.128 163 R CA 0.922 57.029 56.100 0.013 0.000 0.960 163 R CB -0.111 30.207 30.300 0.030 0.000 0.855 163 R HN 0.102 nan 8.270 nan 0.000 0.432 164 I N 0.404 120.949 120.570 -0.042 0.000 2.127 164 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 164 I C 2.360 178.407 176.117 -0.117 0.000 1.075 164 I CA 1.166 62.421 61.300 -0.076 0.000 1.334 164 I CB -0.211 37.721 38.000 -0.113 0.000 1.040 164 I HN 0.075 nan 8.210 nan 0.000 0.405 165 R N 0.716 121.103 120.500 -0.189 0.000 2.105 165 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 165 R C 2.175 178.427 176.300 -0.080 0.000 1.135 165 R CA 1.258 57.251 56.100 -0.180 0.000 0.967 165 R CB -0.713 29.446 30.300 -0.234 0.000 0.861 165 R HN 0.474 nan 8.270 nan 0.000 0.442 166 Q N -0.182 119.589 119.800 -0.047 0.000 2.181 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 166 Q C 0.301 176.289 176.000 -0.020 0.000 0.980 166 Q CA 1.168 56.959 55.803 -0.020 0.000 0.862 166 Q CB 0.104 28.840 28.738 -0.003 0.000 0.905 166 Q HN 0.259 nan 8.270 nan 0.000 0.429 167 R N -0.437 120.046 120.500 -0.027 0.000 2.541 167 R HA 0.511 4.851 4.340 -0.000 0.000 0.263 167 R C -0.465 175.819 176.300 -0.026 0.000 1.112 167 R CA -0.330 55.758 56.100 -0.020 0.000 1.170 167 R CB 0.650 30.942 30.300 -0.013 0.000 1.167 167 R HN 0.015 nan 8.270 nan 0.000 0.582 168 A N 1.074 123.883 122.820 -0.019 0.000 2.302 168 A HA 0.555 4.875 4.320 -0.000 0.000 0.285 168 A C -0.090 177.481 177.584 -0.022 0.000 1.105 168 A CA -0.201 51.823 52.037 -0.021 0.000 0.816 168 A CB 0.764 19.756 19.000 -0.014 0.000 1.067 168 A HN 0.488 nan 8.150 nan 0.000 0.489 169 R N -0.902 119.582 120.500 -0.027 0.000 2.741 169 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 169 R C 0.005 176.289 176.300 -0.027 0.000 1.029 169 R CA 0.328 56.412 56.100 -0.026 0.000 0.880 169 R CB 1.226 31.502 30.300 -0.040 0.000 1.264 169 R HN 1.013 nan 8.270 nan 0.000 0.465 170 S N -0.688 114.999 115.700 -0.021 0.000 2.817 170 S HA 0.106 4.576 4.470 -0.000 0.000 0.262 170 S C -0.105 174.483 174.600 -0.020 0.000 1.051 170 S CA 0.524 58.712 58.200 -0.020 0.000 1.185 170 S CB 0.342 63.537 63.200 -0.009 0.000 1.152 170 S HN 0.609 nan 8.310 nan 0.000 0.653 171 E N 0.976 121.162 120.200 -0.024 0.000 2.560 171 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 171 E C 0.555 177.077 176.600 -0.130 0.000 0.956 171 E CA 0.541 56.931 56.400 -0.015 0.000 1.515 171 E CB -0.685 29.069 29.700 0.089 0.000 1.930 171 E HN 0.578 nan 8.360 nan 0.000 0.939 172 E N 0.788 120.912 120.200 -0.127 0.000 2.693 172 E HA 0.225 4.575 4.350 -0.000 0.000 0.214 172 E C 0.630 177.104 176.600 -0.210 0.000 0.990 172 E CA 0.411 56.662 56.400 -0.248 0.000 1.047 172 E CB 0.611 30.351 29.700 0.067 0.000 1.039 172 E HN 0.127 nan 8.360 nan 0.000 0.475 173 S N -0.977 114.610 115.700 -0.189 0.000 2.511 173 S HA 0.054 4.524 4.470 -0.000 0.000 0.214 173 S C 1.338 175.828 174.600 -0.183 0.000 0.997 173 S CA -0.207 57.895 58.200 -0.163 0.000 0.908 173 S CB -0.323 62.803 63.200 -0.124 0.000 0.803 173 S HN 0.376 nan 8.310 nan 0.000 0.504 174 C N 3.596 122.773 119.300 -0.205 0.000 2.526 174 C HA 0.258 4.718 4.460 -0.000 0.000 0.286 174 C C 1.206 176.099 174.990 -0.162 0.000 1.416 174 C CA -0.669 58.248 59.018 -0.168 0.000 1.671 174 C CB -2.247 25.396 27.740 -0.161 0.000 1.650 174 C HN 0.613 nan 8.230 nan 0.000 0.590 175 V N 0.334 120.146 119.914 -0.171 0.000 2.521 175 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 175 V C -2.267 173.872 176.094 0.076 0.000 1.034 175 V CA -1.617 60.633 62.300 -0.083 0.000 1.045 175 V CB -0.121 31.730 31.823 0.048 0.000 0.974 175 V HN 0.100 nan 8.190 nan 0.000 0.480 176 P HA 0.240 nan 4.420 nan 0.000 0.274 176 P C 0.567 178.059 177.300 0.319 0.000 1.237 176 P CA -0.622 62.602 63.100 0.207 0.000 0.793 176 P CB 0.987 32.763 31.700 0.126 0.000 0.977 177 L N 2.411 123.813 121.223 0.298 0.000 2.131 177 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 177 L C 2.135 179.088 176.870 0.138 0.000 1.092 177 L CA 1.951 56.900 54.840 0.180 0.000 0.759 177 L CB -0.916 41.026 42.059 -0.195 0.000 0.903 177 L HN 0.300 nan 8.230 nan 0.000 0.435 178 K N -1.711 118.764 120.400 0.125 0.000 2.103 178 K HA -0.289 4.031 4.320 -0.000 0.000 0.207 178 K C 2.187 178.892 176.600 0.175 0.000 1.048 178 K CA 1.893 58.250 56.287 0.116 0.000 0.930 178 K CB -0.479 32.081 32.500 0.101 0.000 0.716 178 K HN 0.477 nan 8.250 nan 0.000 0.444 179 Y N 1.045 121.400 120.300 0.092 0.000 2.163 179 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 179 Y C 1.555 177.527 175.900 0.120 0.000 1.136 179 Y CA 1.478 59.643 58.100 0.109 0.000 1.147 179 Y CB -0.058 38.480 38.460 0.129 0.000 0.987 179 Y HN -0.014 nan 8.280 nan 0.000 0.509 180 L N -0.210 121.122 121.223 0.182 0.000 2.131 180 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 180 L C 2.429 179.335 176.870 0.061 0.000 1.092 180 L CA 1.465 56.360 54.840 0.091 0.000 0.759 180 L CB -0.654 41.514 42.059 0.181 0.000 0.903 180 L HN 0.300 nan 8.230 nan 0.000 0.435 181 Q N 0.180 120.023 119.800 0.071 0.000 2.020 181 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 181 Q C 2.159 178.205 176.000 0.078 0.000 0.982 181 Q CA 1.824 57.668 55.803 0.070 0.000 0.838 181 Q CB -0.021 28.745 28.738 0.047 0.000 0.899 181 Q HN 0.463 nan 8.270 nan 0.000 0.423 182 E N 0.263 120.481 120.200 0.030 0.000 2.085 182 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 182 E C 2.002 178.571 176.600 -0.052 0.000 0.994 182 E CA 1.022 57.418 56.400 -0.006 0.000 0.801 182 E CB -0.113 29.581 29.700 -0.009 0.000 0.743 182 E HN 0.305 nan 8.360 nan 0.000 0.453 183 L N 0.036 121.180 121.223 -0.132 0.000 2.083 183 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 183 L C 2.605 179.498 176.870 0.038 0.000 1.083 183 L CA 1.444 56.197 54.840 -0.145 0.000 0.752 183 L CB -0.418 41.474 42.059 -0.279 0.000 0.899 183 L HN 0.270 nan 8.230 nan 0.000 0.433 184 H N 0.095 119.146 119.070 -0.031 0.000 2.290 184 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 184 H C 2.166 177.530 175.328 0.060 0.000 1.087 184 H CA 1.816 57.875 56.048 0.018 0.000 1.291 184 H CB 0.171 29.938 29.762 0.007 0.000 1.369 184 H HN 0.117 nan 8.280 nan 0.000 0.492 185 E N 0.490 120.675 120.200 -0.025 0.000 2.118 185 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 185 E C 2.568 179.105 176.600 -0.105 0.000 0.992 185 E CA 1.075 57.416 56.400 -0.098 0.000 0.804 185 E CB -0.373 29.320 29.700 -0.011 0.000 0.741 185 E HN 0.544 nan 8.360 nan 0.000 0.458 186 L N -0.239 120.956 121.223 -0.047 0.000 2.093 186 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 186 L C 2.346 179.205 176.870 -0.017 0.000 1.085 186 L CA 1.078 55.891 54.840 -0.044 0.000 0.755 186 L CB -0.350 41.663 42.059 -0.077 0.000 0.904 186 L HN 0.152 nan 8.230 nan 0.000 0.435 187 H N -0.556 118.459 119.070 -0.091 0.000 2.389 187 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 187 H C 2.265 177.445 175.328 -0.246 0.000 1.081 187 H CA 1.163 57.154 56.048 -0.095 0.000 1.345 187 H CB 0.166 29.833 29.762 -0.158 0.000 1.393 187 H HN 0.206 nan 8.280 nan 0.000 0.520 188 E N 0.449 120.564 120.200 -0.142 0.000 2.047 188 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 188 E C 1.653 178.130 176.600 -0.205 0.000 0.987 188 E CA 1.028 57.300 56.400 -0.213 0.000 0.799 188 E CB -0.098 29.381 29.700 -0.368 0.000 0.752 188 E HN 0.554 nan 8.360 nan 0.000 0.449 189 D N 0.008 120.316 120.400 -0.154 0.000 2.104 189 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 189 D C 1.635 177.954 176.300 0.031 0.000 0.994 189 D CA 0.905 54.877 54.000 -0.047 0.000 0.830 189 D CB -0.410 40.374 40.800 -0.027 0.000 0.959 189 D HN 0.254 nan 8.370 nan 0.000 0.452 190 W N 1.476 122.655 121.300 -0.201 0.000 2.423 190 W HA -0.005 4.655 4.660 -0.000 0.000 0.321 190 W C 2.020 178.421 176.519 -0.197 0.000 1.180 190 W CA 0.866 58.073 57.345 -0.230 0.000 1.322 190 W CB -0.893 28.422 29.460 -0.242 0.000 1.174 190 W HN -0.119 nan 8.180 nan 0.000 0.470 191 L N 0.418 121.274 121.223 -0.612 0.000 2.275 191 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 191 L C 2.148 178.847 176.870 -0.285 0.000 1.119 191 L CA 0.598 54.988 54.840 -0.751 0.000 0.790 191 L CB -0.440 40.973 42.059 -1.076 0.000 0.919 191 L HN 0.142 nan 8.230 nan 0.000 0.443 192 I N -2.006 118.489 120.570 -0.124 0.000 3.534 192 I HA -0.029 4.140 4.170 -0.000 0.000 0.251 192 I C 2.089 178.286 176.117 0.133 0.000 1.136 192 I CA 0.620 61.942 61.300 0.037 0.000 1.475 192 I CB -0.553 37.511 38.000 0.107 0.000 1.526 192 I HN 0.109 nan 8.210 nan 0.000 0.454 193 H N 1.020 120.065 119.070 -0.041 0.000 2.546 193 H HA 0.092 4.648 4.556 -0.000 0.000 0.277 193 H C 0.623 175.931 175.328 -0.035 0.000 1.004 193 H CA 0.562 56.592 56.048 -0.029 0.000 1.231 193 H CB -0.048 29.702 29.762 -0.021 0.000 1.382 193 H HN 0.342 nan 8.280 nan 0.000 0.580 201 K N 1.231 121.608 120.400 -0.038 0.000 2.382 201 K HA 0.490 4.810 4.320 -0.000 0.000 0.275 201 K C -0.374 176.200 176.600 -0.043 0.000 1.009 201 K CA -0.005 56.268 56.287 -0.024 0.000 0.970 201 K CB 0.871 33.381 32.500 0.018 0.000 0.934 201 K HN 0.675 nan 8.250 nan 0.000 0.479 202 V N 3.978 123.863 119.914 -0.049 0.000 2.448 202 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 202 V C -0.402 175.686 176.094 -0.010 0.000 1.025 202 V CA -0.968 61.296 62.300 -0.060 0.000 0.859 202 V CB 1.485 33.239 31.823 -0.115 0.000 0.988 202 V HN 0.514 nan 8.190 nan 0.000 0.431 203 L N 5.758 126.988 121.223 0.012 0.000 2.318 203 L HA 0.552 4.892 4.340 -0.000 0.000 0.277 203 L C -0.326 176.561 176.870 0.028 0.000 1.008 203 L CA -0.012 54.844 54.840 0.027 0.000 0.846 203 L CB 1.676 43.763 42.059 0.046 0.000 1.220 203 L HN 0.511 nan 8.230 nan 0.000 0.423 204 V N 5.733 125.655 119.914 0.015 0.000 2.498 204 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 204 V C 0.176 176.226 176.094 -0.073 0.000 1.048 204 V CA -0.455 61.826 62.300 -0.031 0.000 0.967 204 V CB 1.227 33.027 31.823 -0.038 0.000 0.988 204 V HN 0.496 nan 8.190 nan 0.000 0.473 205 L N 3.223 124.365 121.223 -0.135 0.000 2.365 205 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 205 L C -0.371 176.408 176.870 -0.151 0.000 1.000 205 L CA -0.709 54.062 54.840 -0.115 0.000 0.819 205 L CB 2.132 44.122 42.059 -0.114 0.000 1.284 205 L HN 0.539 nan 8.230 nan 0.000 0.418 206 D N 2.347 122.690 120.400 -0.095 0.000 2.374 206 D HA 0.251 4.891 4.640 -0.000 0.000 0.240 206 D C 0.414 176.678 176.300 -0.061 0.000 1.229 206 D CA -0.031 53.917 54.000 -0.085 0.000 0.895 206 D CB 1.670 42.440 40.800 -0.051 0.000 1.046 206 D HN 0.608 nan 8.370 nan 0.000 0.498 207 A N 4.011 126.785 122.820 -0.077 0.000 2.415 207 A HA 0.155 4.475 4.320 -0.000 0.000 0.248 207 A C 0.697 178.271 177.584 -0.017 0.000 1.299 207 A CA -0.393 51.622 52.037 -0.036 0.000 0.899 207 A CB -0.014 18.959 19.000 -0.045 0.000 0.997 207 A HN 0.483 nan 8.150 nan 0.000 0.506 208 D N 0.000 120.385 120.400 -0.025 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 208 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683