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 1vpx_1_E DATA FIRST_RESID 0 DATA SEQUENCE HMKIFLDTAN LEEIKKGVEW GIVDGVTTNP TLISKEGAEF KQRVKEICDL DATA SEQUENCE VKGPVSAEVV SLDYEGMVRE ARELAQISEY VVIKIPMTPD GIKAVKTLSA DATA SEQUENCE EGIKTNVTLV FSPAQAILAA KAGATYVSPF VGRMDDLSND GMRMLGEIVE DATA SEQUENCE IYNNYGFETE IIAASIRHPM HVVEAALMGV DIVTMPFAVL EKLFKHPMTD DATA SEQUENCE LGIERFMEDW KKYLEN 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.331 175.328 0.005 0.000 0.993 0 H CA 0.000 56.055 56.048 0.012 0.000 1.023 0 H CB 0.000 29.775 29.762 0.021 0.000 1.292 1 M N 3.549 123.167 119.600 0.030 0.000 2.238 1 M HA 0.089 4.566 4.480 -0.005 0.000 0.350 1 M C -0.641 175.673 176.300 0.023 0.000 1.321 1 M CA 0.178 55.476 55.300 -0.004 0.000 1.097 1 M CB 0.164 32.729 32.600 -0.058 0.000 1.713 1 M HN 0.287 nan 8.290 nan 0.000 0.455 2 K N 6.030 126.417 120.400 -0.022 0.000 2.110 2 K HA 0.563 4.880 4.320 -0.005 0.000 0.263 2 K C -0.799 175.734 176.600 -0.112 0.000 0.975 2 K CA -0.273 55.995 56.287 -0.032 0.000 0.895 2 K CB 1.159 33.613 32.500 -0.077 0.000 1.060 2 K HN 0.710 nan 8.250 nan 0.000 0.448 3 I N 3.396 123.968 120.570 0.004 0.000 2.389 3 I HA 0.284 4.451 4.170 -0.005 0.000 0.288 3 I C -0.662 175.597 176.117 0.236 0.000 0.999 3 I CA -0.791 60.524 61.300 0.025 0.000 1.129 3 I CB 0.767 38.803 38.000 0.059 0.000 1.288 3 I HN 0.212 nan 8.210 nan 0.000 0.444 4 F N 5.728 125.666 119.950 -0.020 0.000 2.440 4 F HA 0.533 5.057 4.527 -0.005 0.000 0.328 4 F C 0.159 175.958 175.800 -0.002 0.000 1.070 4 F CA -1.426 56.556 58.000 -0.030 0.000 1.011 4 F CB 1.038 39.989 39.000 -0.082 0.000 1.226 4 F HN 0.150 nan 8.300 nan 0.000 0.491 5 L N 1.527 122.868 121.223 0.196 0.000 2.295 5 L HA 0.313 4.649 4.340 -0.005 0.000 0.285 5 L C -0.665 176.256 176.870 0.085 0.000 1.035 5 L CA -0.654 54.270 54.840 0.140 0.000 0.806 5 L CB 1.118 43.254 42.059 0.128 0.000 1.214 5 L HN 0.485 nan 8.230 nan 0.000 0.426 6 D N 2.000 122.447 120.400 0.078 0.000 2.435 6 D HA 0.304 4.941 4.640 -0.005 0.000 0.230 6 D C -0.127 176.201 176.300 0.047 0.000 1.215 6 D CA 0.610 54.638 54.000 0.046 0.000 0.947 6 D CB 0.660 41.478 40.800 0.031 0.000 1.048 6 D HN 0.361 nan 8.370 nan 0.000 0.512 7 T N -0.121 114.445 114.554 0.019 0.000 2.733 7 T HA 0.587 4.934 4.350 -0.005 0.000 0.312 7 T C -0.886 173.796 174.700 -0.031 0.000 1.590 7 T CA -0.399 61.701 62.100 -0.000 0.000 1.005 7 T CB 1.067 69.928 68.868 -0.012 0.000 1.528 7 T HN 0.038 nan 8.240 nan 0.000 0.496 8 A N 2.054 124.849 122.820 -0.041 0.000 2.545 8 A HA 0.399 4.716 4.320 -0.005 0.000 0.263 8 A C 0.442 177.977 177.584 -0.080 0.000 1.202 8 A CA -0.204 51.796 52.037 -0.062 0.000 0.959 8 A CB -0.073 18.902 19.000 -0.041 0.000 1.124 8 A HN 0.624 nan 8.150 nan 0.000 0.543 9 N N 1.196 119.839 118.700 -0.096 0.000 2.430 9 N HA 0.271 5.008 4.740 -0.005 0.000 0.265 9 N C 0.641 176.054 175.510 -0.161 0.000 1.100 9 N CA -0.174 52.800 53.050 -0.127 0.000 0.961 9 N CB 0.836 39.234 38.487 -0.149 0.000 1.075 9 N HN 0.294 nan 8.380 nan 0.000 0.478 10 L N 3.055 124.193 121.223 -0.142 0.000 2.156 10 L HA -0.060 4.277 4.340 -0.005 0.000 0.208 10 L C 1.852 178.614 176.870 -0.180 0.000 1.095 10 L CA 0.923 55.675 54.840 -0.146 0.000 0.770 10 L CB -0.085 41.905 42.059 -0.115 0.000 0.914 10 L HN 0.589 nan 8.230 nan 0.000 0.439 11 E N 0.515 120.597 120.200 -0.198 0.000 2.047 11 E HA -0.242 4.105 4.350 -0.005 0.000 0.191 11 E C 2.028 178.418 176.600 -0.350 0.000 0.987 11 E CA 1.465 57.728 56.400 -0.229 0.000 0.799 11 E CB -0.099 29.481 29.700 -0.201 0.000 0.752 11 E HN 0.609 nan 8.360 nan 0.000 0.449 12 E N 1.144 121.052 120.200 -0.488 0.000 2.110 12 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 12 E C 2.115 178.420 176.600 -0.491 0.000 0.988 12 E CA 1.022 56.892 56.400 -0.882 0.000 0.804 12 E CB -0.368 28.474 29.700 -1.430 0.000 0.745 12 E HN 0.285 nan 8.360 nan 0.000 0.458 13 I N 1.392 121.786 120.570 -0.294 0.000 2.315 13 I HA -0.209 3.958 4.170 -0.005 0.000 0.248 13 I C 2.778 178.789 176.117 -0.176 0.000 1.117 13 I CA 1.153 62.351 61.300 -0.171 0.000 1.404 13 I CB -0.233 37.680 38.000 -0.145 0.000 1.071 13 I HN 0.063 nan 8.210 nan 0.000 0.419 14 K N 1.090 121.365 120.400 -0.208 0.000 2.097 14 K HA -0.240 4.077 4.320 -0.005 0.000 0.206 14 K C 2.140 178.574 176.600 -0.278 0.000 1.049 14 K CA 1.525 57.691 56.287 -0.201 0.000 0.933 14 K CB 0.093 32.484 32.500 -0.181 0.000 0.717 14 K HN -0.014 nan 8.250 nan 0.000 0.442 15 K N -0.209 119.953 120.400 -0.397 0.000 2.025 15 K HA -0.051 4.266 4.320 -0.005 0.000 0.207 15 K C 1.933 178.055 176.600 -0.797 0.000 1.049 15 K CA 1.497 57.344 56.287 -0.733 0.000 0.933 15 K CB -0.686 31.343 32.500 -0.785 0.000 0.714 15 K HN 0.329 nan 8.250 nan 0.000 0.438 16 G N 0.226 108.839 108.800 -0.312 0.000 2.469 16 G HA2 -0.257 3.699 3.960 -0.005 0.000 0.219 16 G HA3 -0.257 3.699 3.960 -0.005 0.000 0.219 16 G C 1.512 176.458 174.900 0.076 0.000 1.150 16 G CA 1.516 46.663 45.100 0.078 0.000 0.763 16 G HN 0.292 nan 8.290 nan 0.000 0.561 17 V N -1.893 117.996 119.914 -0.041 0.000 2.488 17 V HA 0.048 4.165 4.120 -0.005 0.000 0.246 17 V C 2.228 178.314 176.094 -0.012 0.000 1.046 17 V CA 2.044 64.335 62.300 -0.014 0.000 1.053 17 V CB -0.651 31.138 31.823 -0.055 0.000 0.679 17 V HN 0.401 nan 8.190 nan 0.000 0.458 18 E N -0.274 119.862 120.200 -0.107 0.000 2.097 18 E HA -0.213 4.134 4.350 -0.005 0.000 0.196 18 E C 1.959 178.605 176.600 0.076 0.000 1.000 18 E CA 2.004 58.351 56.400 -0.087 0.000 0.804 18 E CB -0.232 29.331 29.700 -0.228 0.000 0.740 18 E HN 0.787 nan 8.360 nan 0.000 0.454 19 W N -0.196 121.168 121.300 0.106 0.000 2.595 19 W HA 0.115 4.773 4.660 -0.004 0.000 0.257 19 W C 1.408 177.995 176.519 0.114 0.000 1.267 19 W CA 1.196 58.629 57.345 0.147 0.000 1.300 19 W CB -0.475 29.143 29.460 0.264 0.000 1.120 19 W HN 0.213 nan 8.180 nan 0.000 0.618 20 G N 1.367 110.338 108.800 0.286 0.000 2.176 20 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.252 20 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.252 20 G C 0.551 175.566 174.900 0.192 0.000 1.024 20 G CA 0.470 45.682 45.100 0.187 0.000 0.755 20 G HN 0.470 nan 8.290 nan 0.000 0.507 21 I N -3.942 116.775 120.570 0.246 0.000 4.403 21 I HA 0.488 4.655 4.170 -0.005 0.000 0.331 21 I C 0.499 176.730 176.117 0.189 0.000 1.327 21 I CA -0.398 61.020 61.300 0.198 0.000 1.175 21 I CB 0.690 38.792 38.000 0.170 0.000 1.165 21 I HN -0.060 nan 8.210 nan 0.000 0.413 22 V N 3.490 123.524 119.914 0.200 0.000 2.383 22 V HA 0.236 4.353 4.120 -0.005 0.000 0.275 22 V C 0.243 176.414 176.094 0.128 0.000 1.036 22 V CA -0.115 62.290 62.300 0.174 0.000 0.889 22 V CB 1.190 33.108 31.823 0.160 0.000 0.985 22 V HN 0.242 nan 8.190 nan 0.000 0.459 23 D N 3.440 123.953 120.400 0.189 0.000 2.366 23 D HA 0.258 4.895 4.640 -0.005 0.000 0.205 23 D C 0.786 177.099 176.300 0.021 0.000 1.022 23 D CA 0.931 55.035 54.000 0.172 0.000 0.868 23 D CB 1.572 42.562 40.800 0.316 0.000 0.953 23 D HN 0.718 nan 8.370 nan 0.000 0.514 24 G N -0.338 108.409 108.800 -0.089 0.000 2.488 24 G HA2 0.435 4.392 3.960 -0.005 0.000 0.301 24 G HA3 0.435 4.392 3.960 -0.005 0.000 0.301 24 G C -1.921 172.660 174.900 -0.532 0.000 1.339 24 G CA -0.427 44.284 45.100 -0.649 0.000 0.803 24 G HN -0.051 nan 8.290 nan 0.000 0.482 25 V N 0.364 119.907 119.914 -0.618 0.000 2.808 25 V HA 0.737 4.854 4.120 -0.005 0.000 0.308 25 V C -0.143 175.799 176.094 -0.253 0.000 1.099 25 V CA -0.359 61.771 62.300 -0.284 0.000 0.920 25 V CB 2.223 33.930 31.823 -0.194 0.000 1.014 25 V HN 1.273 nan 8.190 nan 0.000 0.425 26 T N 0.341 114.849 114.554 -0.077 0.000 2.794 26 T HA 0.786 5.133 4.350 -0.005 0.000 0.280 26 T C -0.254 174.438 174.700 -0.014 0.000 0.987 26 T CA -0.576 61.506 62.100 -0.029 0.000 0.993 26 T CB 1.557 70.445 68.868 0.034 0.000 0.939 26 T HN 0.667 nan 8.240 nan 0.000 0.449 27 T N 2.282 116.834 114.554 -0.002 0.000 2.910 27 T HA 0.807 5.153 4.350 -0.005 0.000 0.287 27 T C -0.651 174.101 174.700 0.087 0.000 1.050 27 T CA -1.120 60.990 62.100 0.017 0.000 1.011 27 T CB 1.428 70.275 68.868 -0.036 0.000 1.195 27 T HN 0.960 nan 8.240 nan 0.000 0.540 28 N N -1.229 117.543 118.700 0.119 0.000 2.710 28 N HA 0.425 5.162 4.740 -0.005 0.000 0.257 28 N C -2.766 172.880 175.510 0.225 0.000 1.327 28 N CA -1.748 51.412 53.050 0.183 0.000 0.861 28 N CB 0.821 39.387 38.487 0.131 0.000 1.532 28 N HN 0.194 nan 8.380 nan 0.000 0.499 29 P HA -0.159 nan 4.420 nan 0.000 0.219 29 P C 0.747 178.126 177.300 0.132 0.000 1.146 29 P CA 1.663 64.901 63.100 0.229 0.000 0.808 29 P CB -0.176 31.552 31.700 0.047 0.000 0.779 30 T N -1.094 113.516 114.554 0.093 0.000 2.857 30 T HA -0.038 4.309 4.350 -0.005 0.000 0.266 30 T C 2.067 176.803 174.700 0.060 0.000 1.048 30 T CA 0.696 62.836 62.100 0.066 0.000 1.139 30 T CB -1.207 67.695 68.868 0.057 0.000 0.874 30 T HN 0.038 nan 8.240 nan 0.000 0.455 31 L N 0.230 121.491 121.223 0.063 0.000 2.042 31 L HA -0.049 4.288 4.340 -0.005 0.000 0.210 31 L C 2.640 179.529 176.870 0.032 0.000 1.076 31 L CA 1.355 56.221 54.840 0.043 0.000 0.749 31 L CB -0.634 41.448 42.059 0.038 0.000 0.893 31 L HN 0.234 nan 8.230 nan 0.000 0.432 32 I N -1.398 119.202 120.570 0.050 0.000 2.163 32 I HA -0.285 3.882 4.170 -0.005 0.000 0.240 32 I C 2.801 178.944 176.117 0.043 0.000 1.081 32 I CA 1.194 62.518 61.300 0.040 0.000 1.353 32 I CB -0.328 37.722 38.000 0.083 0.000 1.054 32 I HN 0.132 nan 8.210 nan 0.000 0.407 33 S N 0.521 116.257 115.700 0.061 0.000 2.374 33 S HA -0.256 4.211 4.470 -0.005 0.000 0.227 33 S C 1.999 176.616 174.600 0.028 0.000 1.037 33 S CA 1.713 59.940 58.200 0.045 0.000 1.024 33 S CB -0.172 63.055 63.200 0.045 0.000 0.861 33 S HN 0.284 nan 8.310 nan 0.000 0.456 34 K N 0.218 120.634 120.400 0.027 0.000 2.209 34 K HA -0.051 4.266 4.320 -0.005 0.000 0.204 34 K C 1.803 178.408 176.600 0.008 0.000 1.048 34 K CA 1.223 57.521 56.287 0.018 0.000 0.940 34 K CB -0.041 32.471 32.500 0.020 0.000 0.729 34 K HN 0.190 nan 8.250 nan 0.000 0.451 35 E N -0.589 119.613 120.200 0.004 0.000 2.489 35 E HA 0.061 4.408 4.350 -0.005 0.000 0.193 35 E C 0.266 176.862 176.600 -0.007 0.000 1.057 35 E CA 0.366 56.761 56.400 -0.009 0.000 0.866 35 E CB 0.546 30.233 29.700 -0.020 0.000 0.916 35 E HN 0.351 nan 8.360 nan 0.000 0.500 36 G N -0.085 108.717 108.800 0.003 0.000 2.256 36 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.272 36 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.272 36 G C 0.009 174.913 174.900 0.006 0.000 1.076 36 G CA 0.210 45.313 45.100 0.004 0.000 0.882 36 G HN 0.492 nan 8.290 nan 0.000 0.497 37 A N -1.204 121.624 122.820 0.014 0.000 2.386 37 A HA 1.016 5.333 4.320 -0.005 0.000 0.311 37 A C 0.081 177.689 177.584 0.040 0.000 1.068 37 A CA 0.729 52.774 52.037 0.013 0.000 0.743 37 A CB 1.183 20.180 19.000 -0.005 0.000 1.258 37 A HN 1.895 nan 8.150 nan 0.000 0.429 38 E N 0.976 121.200 120.200 0.039 0.000 2.344 38 E HA 0.420 4.767 4.350 -0.005 0.000 0.270 38 E C 0.470 177.127 176.600 0.096 0.000 1.021 38 E CA -0.179 56.265 56.400 0.073 0.000 0.887 38 E CB 0.030 29.762 29.700 0.053 0.000 0.997 38 E HN 1.032 nan 8.360 nan 0.000 0.429 39 F N 2.212 122.158 119.950 -0.006 0.000 2.025 39 F HA -0.169 4.355 4.527 -0.005 0.000 0.297 39 F C 1.289 177.085 175.800 -0.007 0.000 1.171 39 F CA 2.594 60.591 58.000 -0.005 0.000 1.204 39 F CB -0.100 38.899 39.000 -0.002 0.000 0.948 39 F HN 0.508 nan 8.300 nan 0.000 0.512 40 K N 0.999 121.435 120.400 0.061 0.000 2.368 40 K HA 0.287 4.604 4.320 -0.005 0.000 0.282 40 K C 0.170 176.743 176.600 -0.044 0.000 1.035 40 K CA 0.424 56.672 56.287 -0.065 0.000 0.973 40 K CB 1.446 33.983 32.500 0.062 0.000 0.957 40 K HN 0.499 nan 8.250 nan 0.000 0.474 41 Q N 0.830 120.579 119.800 -0.086 0.000 7.932 41 Q HA -0.183 4.154 4.340 -0.005 0.000 0.368 41 Q C 1.238 177.185 176.000 -0.088 0.000 0.964 41 Q CA 1.368 57.135 55.803 -0.059 0.000 0.539 41 Q CB -1.168 27.552 28.738 -0.030 0.000 0.157 41 Q HN 0.592 nan 8.270 nan 0.000 0.897 42 R N 0.934 121.362 120.500 -0.120 0.000 2.115 42 R HA 0.223 4.559 4.340 -0.005 0.000 0.226 42 R C 1.749 177.941 176.300 -0.181 0.000 1.100 42 R CA 1.975 57.994 56.100 -0.134 0.000 0.980 42 R CB -0.592 29.633 30.300 -0.125 0.000 0.875 42 R HN 0.315 nan 8.270 nan 0.000 0.445 43 V N 1.223 120.984 119.914 -0.256 0.000 2.358 43 V HA -0.173 3.943 4.120 -0.005 0.000 0.246 43 V C 2.447 178.459 176.094 -0.138 0.000 1.047 43 V CA 2.035 64.189 62.300 -0.244 0.000 1.035 43 V CB -0.542 31.069 31.823 -0.354 0.000 0.658 43 V HN 0.383 nan 8.190 nan 0.000 0.452 44 K N 0.242 120.579 120.400 -0.105 0.000 2.009 44 K HA -0.266 4.051 4.320 -0.005 0.000 0.210 44 K C 2.164 178.731 176.600 -0.056 0.000 1.049 44 K CA 2.159 58.412 56.287 -0.056 0.000 0.929 44 K CB -0.161 32.313 32.500 -0.042 0.000 0.714 44 K HN 0.499 nan 8.250 nan 0.000 0.440 45 E N 0.472 120.630 120.200 -0.071 0.000 2.097 45 E HA -0.194 4.153 4.350 -0.005 0.000 0.196 45 E C 2.026 178.574 176.600 -0.086 0.000 1.000 45 E CA 1.753 58.111 56.400 -0.071 0.000 0.804 45 E CB -0.069 29.587 29.700 -0.074 0.000 0.740 45 E HN 0.351 nan 8.360 nan 0.000 0.454 46 I N 0.009 120.515 120.570 -0.105 0.000 2.252 46 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 46 I C 2.264 178.299 176.117 -0.138 0.000 1.102 46 I CA 0.473 61.698 61.300 -0.126 0.000 1.385 46 I CB -0.122 37.794 38.000 -0.141 0.000 1.064 46 I HN 0.303 nan 8.210 nan 0.000 0.414 47 C N 0.872 120.110 119.300 -0.103 0.000 2.413 47 C HA -0.188 4.269 4.460 -0.005 0.000 0.276 47 C C 2.382 177.316 174.990 -0.095 0.000 1.236 47 C CA 0.993 59.966 59.018 -0.074 0.000 1.735 47 C CB -1.060 26.722 27.740 0.070 0.000 2.031 47 C HN 0.525 nan 8.230 nan 0.000 0.474 48 D N 0.345 120.721 120.400 -0.041 0.000 2.178 48 D HA -0.084 4.553 4.640 -0.005 0.000 0.201 48 D C 1.814 178.066 176.300 -0.080 0.000 0.980 48 D CA 0.758 54.740 54.000 -0.031 0.000 0.842 48 D CB -0.362 40.425 40.800 -0.021 0.000 0.948 48 D HN 0.323 nan 8.370 nan 0.000 0.472 49 L N -0.189 120.967 121.223 -0.111 0.000 2.130 49 L HA 0.053 4.390 4.340 -0.005 0.000 0.200 49 L C 2.087 178.866 176.870 -0.151 0.000 1.075 49 L CA 1.014 55.783 54.840 -0.119 0.000 0.768 49 L CB -0.447 41.542 42.059 -0.116 0.000 0.933 49 L HN -0.077 nan 8.230 nan 0.000 0.451 50 V N -0.020 119.773 119.914 -0.201 0.000 2.788 50 V HA -0.081 4.036 4.120 -0.005 0.000 0.251 50 V C 0.823 176.714 176.094 -0.339 0.000 1.068 50 V CA 0.533 62.694 62.300 -0.230 0.000 1.090 50 V CB -0.472 31.209 31.823 -0.235 0.000 0.710 50 V HN 0.654 nan 8.190 nan 0.000 0.467 51 K N 0.848 120.923 120.400 -0.541 0.000 3.278 51 K HA -0.164 4.153 4.320 -0.005 0.000 0.270 51 K C 0.222 176.256 176.600 -0.943 0.000 0.955 51 K CA 0.513 56.239 56.287 -0.935 0.000 0.723 51 K CB -2.102 30.195 32.500 -0.338 0.000 1.382 51 K HN 0.748 nan 8.250 nan 0.000 0.461 52 G N -0.034 108.173 108.800 -0.988 0.000 2.600 52 G HA2 0.466 4.423 3.960 -0.005 0.000 0.293 52 G HA3 0.466 4.423 3.960 -0.005 0.000 0.293 52 G C -3.221 171.497 174.900 -0.302 0.000 1.408 52 G CA -1.138 43.713 45.100 -0.415 0.000 0.782 52 G HN -0.150 nan 8.290 nan 0.000 0.482 53 P HA 0.290 nan 4.420 nan 0.000 0.263 53 P C -0.414 176.636 177.300 -0.417 0.000 1.195 53 P CA -0.024 62.966 63.100 -0.183 0.000 0.762 53 P CB 1.023 32.623 31.700 -0.167 0.000 0.799 54 V N 4.352 124.141 119.914 -0.207 0.000 2.326 54 V HA 0.170 4.286 4.120 -0.005 0.000 0.281 54 V C 0.188 176.206 176.094 -0.126 0.000 1.015 54 V CA -0.310 61.862 62.300 -0.214 0.000 0.823 54 V CB 1.346 33.080 31.823 -0.148 0.000 1.009 54 V HN 0.410 nan 8.190 nan 0.000 0.436 55 S N 4.082 119.698 115.700 -0.140 0.000 2.499 55 S HA 0.716 5.183 4.470 -0.005 0.000 0.275 55 S C 0.268 174.870 174.600 0.004 0.000 1.257 55 S CA -0.225 57.953 58.200 -0.036 0.000 1.050 55 S CB 1.104 64.293 63.200 -0.018 0.000 0.937 55 S HN 1.010 nan 8.310 nan 0.000 0.490 56 A N 3.414 126.267 122.820 0.055 0.000 2.393 56 A HA 0.639 4.955 4.320 -0.005 0.000 0.306 56 A C -0.260 177.445 177.584 0.201 0.000 1.050 56 A CA -1.007 51.103 52.037 0.123 0.000 0.724 56 A CB 0.964 19.997 19.000 0.054 0.000 1.248 56 A HN 0.719 nan 8.150 nan 0.000 0.424 57 E N 1.659 122.021 120.200 0.270 0.000 2.349 57 E HA 0.475 4.822 4.350 -0.005 0.000 0.265 57 E C 0.243 176.918 176.600 0.125 0.000 1.064 57 E CA -0.487 56.012 56.400 0.164 0.000 0.886 57 E CB 1.109 30.871 29.700 0.102 0.000 1.036 57 E HN 0.741 nan 8.360 nan 0.000 0.413 58 V N -0.704 119.241 119.914 0.050 0.000 2.997 58 V HA 0.204 4.320 4.120 -0.005 0.000 0.311 58 V C 1.161 177.217 176.094 -0.063 0.000 1.066 58 V CA -0.778 61.517 62.300 -0.008 0.000 1.039 58 V CB 1.188 33.013 31.823 0.003 0.000 1.081 58 V HN 0.557 nan 8.190 nan 0.000 0.467 59 V N 0.944 120.803 119.914 -0.092 0.000 2.379 59 V HA -0.021 4.096 4.120 -0.005 0.000 0.243 59 V C 1.719 177.781 176.094 -0.053 0.000 1.035 59 V CA 1.895 64.137 62.300 -0.097 0.000 1.035 59 V CB -0.104 31.653 31.823 -0.109 0.000 0.673 59 V HN 1.062 nan 8.190 nan 0.000 0.457 60 S N -0.664 115.011 115.700 -0.041 0.000 2.593 60 S HA 0.316 4.783 4.470 -0.005 0.000 0.269 60 S C 0.418 175.010 174.600 -0.013 0.000 1.334 60 S CA -0.266 57.918 58.200 -0.026 0.000 1.015 60 S CB 0.972 64.156 63.200 -0.027 0.000 0.912 60 S HN 0.287 nan 8.310 nan 0.000 0.541 61 L N 1.574 122.795 121.223 -0.002 0.000 2.781 61 L HA 0.271 4.608 4.340 -0.005 0.000 0.245 61 L C 0.323 177.211 176.870 0.029 0.000 1.118 61 L CA -0.227 54.620 54.840 0.012 0.000 0.918 61 L CB 0.122 42.186 42.059 0.009 0.000 1.246 61 L HN 0.716 nan 8.230 nan 0.000 0.526 62 D N -1.028 119.389 120.400 0.029 0.000 2.304 62 D HA -0.101 4.535 4.640 -0.005 0.000 0.247 62 D C 0.952 177.300 176.300 0.080 0.000 1.089 62 D CA -0.388 53.649 54.000 0.061 0.000 0.910 62 D CB 1.353 42.184 40.800 0.052 0.000 1.199 62 D HN 0.063 nan 8.370 nan 0.000 0.426 63 Y N 1.661 121.961 120.300 0.001 0.000 2.114 63 Y HA -0.307 4.239 4.550 -0.005 0.000 0.282 63 Y C 1.778 177.680 175.900 0.004 0.000 1.165 63 Y CA 2.317 60.419 58.100 0.003 0.000 1.148 63 Y CB -0.012 38.449 38.460 0.002 0.000 0.972 63 Y HN 0.392 nan 8.280 nan 0.000 0.504 64 E N 0.216 120.383 120.200 -0.055 0.000 2.023 64 E HA -0.122 4.225 4.350 -0.005 0.000 0.196 64 E C 2.516 179.020 176.600 -0.161 0.000 1.003 64 E CA 1.562 57.875 56.400 -0.145 0.000 0.809 64 E CB -1.163 28.548 29.700 0.018 0.000 0.755 64 E HN 0.595 nan 8.360 nan 0.000 0.449 65 G N 0.181 108.934 108.800 -0.079 0.000 2.422 65 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.218 65 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.218 65 G C 1.583 176.434 174.900 -0.081 0.000 1.146 65 G CA 0.964 46.026 45.100 -0.064 0.000 0.769 65 G HN 0.113 nan 8.290 nan 0.000 0.547 66 M N -0.022 119.522 119.600 -0.094 0.000 2.080 66 M HA -0.091 4.386 4.480 -0.005 0.000 0.260 66 M C 2.703 178.933 176.300 -0.117 0.000 1.068 66 M CA 1.132 56.382 55.300 -0.084 0.000 1.109 66 M CB -0.351 32.211 32.600 -0.063 0.000 1.342 66 M HN 0.135 nan 8.290 nan 0.000 0.405 67 V N -0.208 119.572 119.914 -0.223 0.000 2.307 67 V HA -0.268 3.849 4.120 -0.005 0.000 0.245 67 V C 2.381 178.397 176.094 -0.130 0.000 1.045 67 V CA 1.707 63.874 62.300 -0.221 0.000 1.024 67 V CB -0.773 30.809 31.823 -0.402 0.000 0.651 67 V HN 0.447 nan 8.190 nan 0.000 0.449 68 R N -0.064 120.363 120.500 -0.122 0.000 2.112 68 R HA -0.258 4.078 4.340 -0.005 0.000 0.242 68 R C 2.320 178.595 176.300 -0.042 0.000 1.137 68 R CA 2.464 58.522 56.100 -0.070 0.000 0.944 68 R CB -0.226 30.038 30.300 -0.059 0.000 0.857 68 R HN 0.648 nan 8.270 nan 0.000 0.435 69 E N -0.652 119.524 120.200 -0.039 0.000 2.107 69 E HA -0.086 4.260 4.350 -0.005 0.000 0.191 69 E C 1.916 178.518 176.600 0.003 0.000 0.982 69 E CA 0.839 57.230 56.400 -0.014 0.000 0.809 69 E CB -0.067 29.623 29.700 -0.017 0.000 0.756 69 E HN 0.399 nan 8.360 nan 0.000 0.459 70 A N 1.592 124.407 122.820 -0.009 0.000 1.908 70 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 70 A C 2.068 179.656 177.584 0.007 0.000 1.181 70 A CA 1.475 53.516 52.037 0.007 0.000 0.627 70 A CB -0.410 18.586 19.000 -0.007 0.000 0.818 70 A HN 0.069 nan 8.150 nan 0.000 0.445 71 R N -0.500 119.994 120.500 -0.010 0.000 2.096 71 R HA -0.173 4.164 4.340 -0.005 0.000 0.235 71 R C 2.313 178.615 176.300 0.002 0.000 1.127 71 R CA 1.708 57.803 56.100 -0.007 0.000 0.968 71 R CB -0.266 30.023 30.300 -0.017 0.000 0.861 71 R HN 0.887 nan 8.270 nan 0.000 0.440 72 E N 0.876 121.080 120.200 0.006 0.000 2.072 72 E HA -0.143 4.204 4.350 -0.005 0.000 0.190 72 E C 1.906 178.523 176.600 0.028 0.000 0.982 72 E CA 0.879 57.288 56.400 0.015 0.000 0.803 72 E CB -0.258 29.451 29.700 0.015 0.000 0.755 72 E HN 0.240 nan 8.360 nan 0.000 0.453 73 L N 0.655 121.904 121.223 0.043 0.000 2.046 73 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 73 L C 2.754 179.643 176.870 0.031 0.000 1.077 73 L CA 1.241 56.115 54.840 0.055 0.000 0.747 73 L CB -0.636 41.473 42.059 0.084 0.000 0.896 73 L HN 0.373 nan 8.230 nan 0.000 0.432 74 A N -1.046 121.788 122.820 0.024 0.000 1.972 74 A HA -0.222 4.095 4.320 -0.005 0.000 0.219 74 A C 2.120 179.704 177.584 0.001 0.000 1.169 74 A CA 1.216 53.261 52.037 0.013 0.000 0.635 74 A CB -0.356 18.651 19.000 0.010 0.000 0.810 74 A HN 0.439 nan 8.150 nan 0.000 0.446 75 Q N -0.620 119.181 119.800 0.002 0.000 2.364 75 Q HA -0.029 4.308 4.340 -0.005 0.000 0.207 75 Q C 1.888 177.884 176.000 -0.006 0.000 0.970 75 Q CA 0.680 56.480 55.803 -0.005 0.000 0.888 75 Q CB -0.231 28.506 28.738 -0.002 0.000 0.951 75 Q HN 0.794 nan 8.270 nan 0.000 0.469 76 I N -0.305 120.264 120.570 -0.001 0.000 2.252 76 I HA -0.154 4.013 4.170 -0.005 0.000 0.245 76 I C 1.133 177.246 176.117 -0.007 0.000 1.102 76 I CA 0.646 61.944 61.300 -0.005 0.000 1.385 76 I CB 0.252 38.248 38.000 -0.007 0.000 1.064 76 I HN -0.032 nan 8.210 nan 0.000 0.414 77 S N -0.756 114.938 115.700 -0.011 0.000 2.565 77 S HA 0.063 4.530 4.470 -0.005 0.000 0.274 77 S C 0.526 175.080 174.600 -0.075 0.000 1.144 77 S CA -0.669 57.517 58.200 -0.024 0.000 0.849 77 S CB 1.089 64.318 63.200 0.048 0.000 1.103 77 S HN 0.358 nan 8.310 nan 0.000 0.455 78 E N 2.001 122.081 120.200 -0.201 0.000 2.265 78 E HA -0.185 4.162 4.350 -0.005 0.000 0.196 78 E C 0.360 176.789 176.600 -0.285 0.000 0.996 78 E CA 1.512 57.744 56.400 -0.280 0.000 0.832 78 E CB -0.374 29.084 29.700 -0.403 0.000 0.756 78 E HN 0.810 nan 8.360 nan 0.000 0.491 79 Y N 1.142 121.434 120.300 -0.013 0.000 2.517 79 Y HA 0.129 4.676 4.550 -0.005 0.000 0.281 79 Y C 1.167 177.051 175.900 -0.027 0.000 1.125 79 Y CA -0.228 57.859 58.100 -0.022 0.000 1.283 79 Y CB 0.168 38.597 38.460 -0.051 0.000 1.042 79 Y HN -0.204 nan 8.280 nan 0.000 0.547 80 V N 1.940 121.915 119.914 0.101 0.000 2.540 80 V HA 0.018 4.135 4.120 -0.005 0.000 0.297 80 V C 0.172 176.310 176.094 0.073 0.000 1.024 80 V CA -0.338 61.996 62.300 0.058 0.000 1.105 80 V CB 0.374 32.216 31.823 0.031 0.000 0.938 80 V HN -0.135 nan 8.190 nan 0.000 0.482 81 V N 6.275 126.234 119.914 0.074 0.000 2.495 81 V HA 0.452 4.569 4.120 -0.005 0.000 0.298 81 V C -0.020 176.136 176.094 0.103 0.000 1.031 81 V CA -0.683 61.690 62.300 0.121 0.000 0.871 81 V CB 1.960 33.889 31.823 0.177 0.000 0.988 81 V HN 0.579 nan 8.190 nan 0.000 0.432 82 I N 4.035 124.671 120.570 0.111 0.000 2.325 82 I HA 0.325 4.492 4.170 -0.005 0.000 0.291 82 I C 0.506 176.689 176.117 0.110 0.000 1.019 82 I CA -0.350 61.008 61.300 0.097 0.000 1.302 82 I CB 0.990 39.036 38.000 0.076 0.000 1.401 82 I HN 0.579 nan 8.210 nan 0.000 0.485 83 K N 6.642 127.107 120.400 0.109 0.000 2.349 83 K HA 0.435 4.752 4.320 -0.005 0.000 0.288 83 K C -0.613 176.042 176.600 0.091 0.000 1.058 83 K CA -0.235 56.119 56.287 0.111 0.000 0.953 83 K CB 1.015 33.585 32.500 0.117 0.000 0.997 83 K HN 0.420 nan 8.250 nan 0.000 0.477 84 I N 6.040 126.662 120.570 0.088 0.000 2.436 84 I HA 0.282 4.449 4.170 -0.005 0.000 0.289 84 I C -2.181 173.973 176.117 0.061 0.000 1.010 84 I CA -2.809 58.532 61.300 0.067 0.000 1.098 84 I CB 1.542 39.581 38.000 0.065 0.000 1.266 84 I HN 0.395 nan 8.210 nan 0.000 0.434 85 P HA 0.085 nan 4.420 nan 0.000 0.271 85 P C -0.369 176.950 177.300 0.032 0.000 1.218 85 P CA -0.567 62.552 63.100 0.031 0.000 0.780 85 P CB 0.905 32.618 31.700 0.022 0.000 0.901 86 M N 4.009 123.624 119.600 0.025 0.000 2.538 86 M HA 0.168 4.644 4.480 -0.005 0.000 0.327 86 M C -0.460 175.858 176.300 0.030 0.000 1.545 86 M CA 0.733 56.051 55.300 0.030 0.000 1.380 86 M CB -1.295 31.323 32.600 0.030 0.000 1.657 86 M HN 0.439 nan 8.290 nan 0.000 0.459 87 T N 2.327 116.900 114.554 0.031 0.000 2.865 87 T HA 0.645 4.992 4.350 -0.005 0.000 0.294 87 T C -2.421 172.295 174.700 0.027 0.000 1.119 87 T CA -1.566 60.550 62.100 0.027 0.000 1.007 87 T CB 1.302 70.187 68.868 0.029 0.000 1.225 87 T HN 0.226 nan 8.240 nan 0.000 0.515 88 P HA -0.104 nan 4.420 nan 0.000 0.215 88 P C 0.901 178.217 177.300 0.026 0.000 1.163 88 P CA 1.307 64.414 63.100 0.012 0.000 0.894 88 P CB -0.071 31.630 31.700 0.001 0.000 0.791 89 D N -1.325 119.103 120.400 0.046 0.000 2.144 89 D HA -0.088 4.549 4.640 -0.005 0.000 0.199 89 D C 2.218 178.607 176.300 0.148 0.000 0.984 89 D CA 1.608 55.670 54.000 0.104 0.000 0.834 89 D CB -1.100 39.767 40.800 0.112 0.000 0.955 89 D HN 0.126 nan 8.370 nan 0.000 0.465 90 G N 0.720 109.575 108.800 0.093 0.000 2.418 90 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.217 90 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.217 90 G C 1.557 176.508 174.900 0.086 0.000 1.158 90 G CA 0.216 45.366 45.100 0.083 0.000 0.771 90 G HN 0.201 nan 8.290 nan 0.000 0.545 91 I N 0.659 121.268 120.570 0.065 0.000 2.353 91 I HA -0.048 4.119 4.170 -0.005 0.000 0.248 91 I C 2.530 178.685 176.117 0.063 0.000 1.119 91 I CA 1.063 62.390 61.300 0.046 0.000 1.417 91 I CB -0.693 37.318 38.000 0.018 0.000 1.078 91 I HN 0.216 nan 8.210 nan 0.000 0.421 92 K N 1.073 121.521 120.400 0.080 0.000 2.057 92 K HA -0.151 4.165 4.320 -0.005 0.000 0.207 92 K C 2.196 178.980 176.600 0.307 0.000 1.049 92 K CA 1.560 57.898 56.287 0.085 0.000 0.931 92 K CB 0.025 32.474 32.500 -0.085 0.000 0.714 92 K HN 0.247 nan 8.250 nan 0.000 0.440 93 A N 0.476 123.516 122.820 0.366 0.000 1.933 93 A HA -0.107 4.210 4.320 -0.005 0.000 0.218 93 A C 2.203 179.858 177.584 0.119 0.000 1.175 93 A CA 1.416 53.584 52.037 0.219 0.000 0.628 93 A CB -0.538 18.503 19.000 0.068 0.000 0.814 93 A HN 0.161 nan 8.150 nan 0.000 0.444 94 V N 0.320 120.293 119.914 0.098 0.000 2.295 94 V HA -0.277 3.840 4.120 -0.005 0.000 0.246 94 V C 2.561 178.689 176.094 0.057 0.000 1.049 94 V CA 2.350 64.688 62.300 0.063 0.000 1.024 94 V CB -0.595 31.256 31.823 0.047 0.000 0.648 94 V HN 0.621 nan 8.190 nan 0.000 0.447 95 K N -0.381 120.059 120.400 0.067 0.000 2.032 95 K HA -0.214 4.103 4.320 -0.005 0.000 0.209 95 K C 2.231 178.871 176.600 0.066 0.000 1.048 95 K CA 2.172 58.490 56.287 0.051 0.000 0.927 95 K CB -0.360 32.166 32.500 0.042 0.000 0.712 95 K HN 0.491 nan 8.250 nan 0.000 0.441 96 T N 1.869 116.491 114.554 0.113 0.000 2.674 96 T HA -0.095 4.252 4.350 -0.005 0.000 0.265 96 T C 1.878 176.610 174.700 0.054 0.000 1.039 96 T CA 1.268 63.433 62.100 0.108 0.000 1.150 96 T CB -0.103 68.874 68.868 0.180 0.000 0.864 96 T HN 0.156 nan 8.240 nan 0.000 0.427 97 L N 1.413 122.661 121.223 0.041 0.000 2.093 97 L HA -0.091 4.246 4.340 -0.005 0.000 0.208 97 L C 2.935 179.818 176.870 0.022 0.000 1.085 97 L CA 1.358 56.210 54.840 0.021 0.000 0.755 97 L CB -0.695 41.374 42.059 0.017 0.000 0.904 97 L HN 0.380 nan 8.230 nan 0.000 0.435 98 S N 0.316 116.031 115.700 0.025 0.000 2.368 98 S HA -0.192 4.275 4.470 -0.005 0.000 0.225 98 S C 2.176 176.783 174.600 0.013 0.000 1.030 98 S CA 0.894 59.103 58.200 0.015 0.000 0.999 98 S CB -0.555 62.651 63.200 0.009 0.000 0.844 98 S HN 0.347 nan 8.310 nan 0.000 0.459 99 A N 1.861 124.692 122.820 0.018 0.000 2.019 99 A HA -0.061 4.256 4.320 -0.005 0.000 0.219 99 A C 1.969 179.560 177.584 0.012 0.000 1.164 99 A CA 1.365 53.411 52.037 0.015 0.000 0.644 99 A CB -0.523 18.490 19.000 0.021 0.000 0.805 99 A HN 0.730 nan 8.150 nan 0.000 0.449 100 E N -1.346 118.862 120.200 0.012 0.000 2.465 100 E HA 0.296 4.643 4.350 -0.005 0.000 0.191 100 E C 0.960 177.563 176.600 0.004 0.000 1.053 100 E CA 0.175 56.579 56.400 0.007 0.000 0.869 100 E CB -0.078 29.626 29.700 0.006 0.000 0.977 100 E HN 0.696 nan 8.360 nan 0.000 0.483 101 G N 1.959 110.762 108.800 0.005 0.000 2.143 101 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.248 101 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.248 101 G C 0.186 175.089 174.900 0.005 0.000 0.991 101 G CA -0.036 45.065 45.100 0.002 0.000 0.689 101 G HN 0.274 nan 8.290 nan 0.000 0.522 102 I N 1.147 121.723 120.570 0.011 0.000 2.331 102 I HA 0.258 4.425 4.170 -0.005 0.000 0.292 102 I C 0.730 176.867 176.117 0.033 0.000 0.998 102 I CA -0.718 60.593 61.300 0.019 0.000 1.267 102 I CB 1.068 39.078 38.000 0.016 0.000 1.386 102 I HN -0.037 nan 8.210 nan 0.000 0.476 103 K N 4.938 125.368 120.400 0.050 0.000 2.270 103 K HA 0.396 4.712 4.320 -0.005 0.000 0.276 103 K C -0.076 176.590 176.600 0.110 0.000 1.023 103 K CA -0.311 56.022 56.287 0.078 0.000 0.955 103 K CB 0.996 33.571 32.500 0.125 0.000 0.975 103 K HN 0.659 nan 8.250 nan 0.000 0.471 104 T N -0.846 113.782 114.554 0.124 0.000 2.900 104 T HA 0.305 4.652 4.350 -0.005 0.000 0.295 104 T C -0.737 174.106 174.700 0.237 0.000 1.044 104 T CA -1.060 61.127 62.100 0.145 0.000 0.995 104 T CB 1.573 70.496 68.868 0.091 0.000 1.072 104 T HN 0.454 nan 8.240 nan 0.000 0.473 105 N N 1.462 120.299 118.700 0.228 0.000 2.531 105 N HA 0.354 5.090 4.740 -0.005 0.000 0.268 105 N C -1.289 174.322 175.510 0.169 0.000 1.023 105 N CA -0.601 52.604 53.050 0.258 0.000 0.896 105 N CB 1.464 40.084 38.487 0.223 0.000 1.233 105 N HN 0.578 nan 8.380 nan 0.000 0.512 106 V N 2.674 122.678 119.914 0.151 0.000 2.427 106 V HA 0.306 4.422 4.120 -0.005 0.000 0.268 106 V C 0.933 177.094 176.094 0.111 0.000 1.046 106 V CA -0.040 62.324 62.300 0.107 0.000 0.970 106 V CB 0.696 32.568 31.823 0.082 0.000 1.001 106 V HN 0.690 nan 8.190 nan 0.000 0.476 107 T N 4.623 119.237 114.554 0.099 0.000 2.919 107 T HA 0.616 4.963 4.350 -0.005 0.000 0.282 107 T C 0.194 174.869 174.700 -0.041 0.000 1.020 107 T CA -0.549 61.629 62.100 0.131 0.000 0.994 107 T CB 0.600 69.584 68.868 0.193 0.000 1.180 107 T HN 0.615 nan 8.240 nan 0.000 0.566 108 L N 0.399 121.413 121.223 -0.349 0.000 3.597 108 L HA -0.108 4.229 4.340 -0.005 0.000 0.440 108 L C -0.435 176.233 176.870 -0.337 0.000 1.277 108 L CA -0.246 54.233 54.840 -0.602 0.000 0.852 108 L CB -2.060 39.880 42.059 -0.198 0.000 1.708 108 L HN 0.265 nan 8.230 nan 0.000 0.885 109 V N 0.472 120.137 119.914 -0.415 0.000 2.394 109 V HA 0.332 4.449 4.120 -0.005 0.000 0.282 109 V C 0.568 176.367 176.094 -0.491 0.000 1.031 109 V CA 0.216 62.379 62.300 -0.229 0.000 0.881 109 V CB 1.397 33.170 31.823 -0.082 0.000 0.982 109 V HN 0.291 nan 8.190 nan 0.000 0.451 110 F N 2.124 122.074 119.950 0.001 0.000 2.781 110 F HA 0.297 4.820 4.527 -0.005 0.000 0.322 110 F C 0.882 176.692 175.800 0.015 0.000 1.108 110 F CA -0.101 57.907 58.000 0.013 0.000 1.179 110 F CB 0.866 39.858 39.000 -0.014 0.000 1.072 110 F HN 0.539 nan 8.300 nan 0.000 0.545 111 S N -1.472 114.308 115.700 0.133 0.000 2.550 111 S HA 0.461 4.928 4.470 -0.005 0.000 0.270 111 S C -2.551 172.085 174.600 0.060 0.000 1.145 111 S CA -1.290 56.965 58.200 0.093 0.000 0.852 111 S CB 2.119 65.375 63.200 0.092 0.000 1.119 111 S HN -0.241 nan 8.310 nan 0.000 0.465 112 P HA 0.020 nan 4.420 nan 0.000 0.220 112 P C 1.497 178.846 177.300 0.083 0.000 1.148 112 P CA 1.695 64.837 63.100 0.069 0.000 0.803 112 P CB -0.244 31.504 31.700 0.080 0.000 0.782 113 A N 0.014 122.875 122.820 0.069 0.000 1.873 113 A HA -0.233 4.084 4.320 -0.005 0.000 0.215 113 A C 2.352 179.962 177.584 0.044 0.000 1.186 113 A CA 1.454 53.525 52.037 0.056 0.000 0.616 113 A CB -1.343 17.685 19.000 0.047 0.000 0.823 113 A HN 0.145 nan 8.150 nan 0.000 0.442 114 Q N -0.702 119.126 119.800 0.046 0.000 2.061 114 Q HA -0.193 4.144 4.340 -0.005 0.000 0.204 114 Q C 2.432 178.452 176.000 0.034 0.000 0.984 114 Q CA 1.565 57.391 55.803 0.038 0.000 0.846 114 Q CB -0.409 28.359 28.738 0.050 0.000 0.902 114 Q HN 0.692 nan 8.270 nan 0.000 0.421 115 A N 0.701 123.551 122.820 0.050 0.000 1.940 115 A HA -0.185 4.132 4.320 -0.005 0.000 0.219 115 A C 1.982 179.644 177.584 0.130 0.000 1.176 115 A CA 1.193 53.284 52.037 0.089 0.000 0.631 115 A CB -0.609 18.425 19.000 0.057 0.000 0.814 115 A HN 0.328 nan 8.150 nan 0.000 0.446 116 I N -0.332 120.280 120.570 0.070 0.000 2.252 116 I HA -0.236 3.931 4.170 -0.005 0.000 0.245 116 I C 2.335 178.332 176.117 -0.200 0.000 1.102 116 I CA 0.965 62.213 61.300 -0.086 0.000 1.385 116 I CB -0.352 37.647 38.000 -0.002 0.000 1.064 116 I HN 0.293 nan 8.210 nan 0.000 0.414 117 L N 0.639 121.808 121.223 -0.090 0.000 2.042 117 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 117 L C 2.927 179.737 176.870 -0.101 0.000 1.076 117 L CA 1.500 56.287 54.840 -0.089 0.000 0.749 117 L CB -0.926 41.110 42.059 -0.037 0.000 0.893 117 L HN 0.263 nan 8.230 nan 0.000 0.432 118 A N 0.224 123.008 122.820 -0.061 0.000 1.883 118 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 118 A C 2.552 180.076 177.584 -0.101 0.000 1.186 118 A CA 1.951 53.967 52.037 -0.035 0.000 0.624 118 A CB -0.709 18.310 19.000 0.031 0.000 0.822 118 A HN 0.422 nan 8.150 nan 0.000 0.444 119 A N -0.399 122.286 122.820 -0.225 0.000 1.902 119 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 119 A C 2.124 179.441 177.584 -0.444 0.000 1.181 119 A CA 1.735 53.495 52.037 -0.461 0.000 0.623 119 A CB -0.422 17.869 19.000 -1.181 0.000 0.818 119 A HN 0.515 nan 8.150 nan 0.000 0.443 120 K N -0.384 119.747 120.400 -0.448 0.000 2.147 120 K HA -0.046 4.271 4.320 -0.005 0.000 0.205 120 K C 2.111 178.634 176.600 -0.128 0.000 1.049 120 K CA 1.029 57.164 56.287 -0.254 0.000 0.936 120 K CB -0.280 32.098 32.500 -0.203 0.000 0.722 120 K HN 0.448 nan 8.250 nan 0.000 0.446 121 A N 0.485 123.241 122.820 -0.107 0.000 2.119 121 A HA 0.050 4.367 4.320 -0.005 0.000 0.217 121 A C 1.372 178.934 177.584 -0.037 0.000 1.153 121 A CA 1.279 53.286 52.037 -0.050 0.000 0.692 121 A CB -0.286 18.698 19.000 -0.026 0.000 0.799 121 A HN 0.442 nan 8.150 nan 0.000 0.458 122 G N -2.187 106.578 108.800 -0.058 0.000 2.141 122 G HA2 0.201 4.158 3.960 -0.005 0.000 0.195 122 G HA3 0.201 4.158 3.960 -0.005 0.000 0.195 122 G C 0.291 175.173 174.900 -0.029 0.000 1.012 122 G CA 0.118 45.194 45.100 -0.039 0.000 0.696 122 G HN 1.512 nan 8.290 nan 0.000 0.508 123 A N -0.158 122.646 122.820 -0.026 0.000 2.531 123 A HA 0.608 4.925 4.320 -0.005 0.000 0.236 123 A C 1.650 179.214 177.584 -0.033 0.000 1.062 123 A CA 1.535 53.574 52.037 0.003 0.000 0.760 123 A CB 0.248 19.271 19.000 0.038 0.000 0.995 123 A HN 0.813 nan 8.150 nan 0.000 0.501 124 T N 1.038 115.554 114.554 -0.064 0.000 2.812 124 T HA 0.045 4.392 4.350 -0.005 0.000 0.264 124 T C -0.075 174.335 174.700 -0.484 0.000 1.042 124 T CA 1.684 63.609 62.100 -0.291 0.000 1.140 124 T CB -0.319 68.332 68.868 -0.362 0.000 0.870 124 T HN 0.591 nan 8.240 nan 0.000 0.445 125 Y N -0.964 119.399 120.300 0.106 0.000 2.576 125 Y HA 0.682 5.229 4.550 -0.005 0.000 0.346 125 Y C -0.427 175.531 175.900 0.097 0.000 1.018 125 Y CA -1.435 56.732 58.100 0.111 0.000 1.050 125 Y CB 1.608 40.141 38.460 0.122 0.000 1.280 125 Y HN -0.197 nan 8.280 nan 0.000 0.474 126 V N 1.153 121.218 119.914 0.252 0.000 2.735 126 V HA 0.639 4.756 4.120 -0.005 0.000 0.310 126 V C -1.062 175.083 176.094 0.086 0.000 1.061 126 V CA -0.447 61.938 62.300 0.143 0.000 0.913 126 V CB 2.060 33.944 31.823 0.102 0.000 1.005 126 V HN 0.795 nan 8.190 nan 0.000 0.428 127 S N 7.820 123.567 115.700 0.078 0.000 2.406 127 S HA 0.464 4.930 4.470 -0.005 0.000 0.224 127 S C -2.823 171.819 174.600 0.072 0.000 1.426 127 S CA -0.983 57.242 58.200 0.042 0.000 1.179 127 S CB 1.163 64.419 63.200 0.092 0.000 1.042 127 S HN 0.688 nan 8.310 nan 0.000 0.479 128 P HA 0.224 nan 4.420 nan 0.000 0.276 128 P C -0.779 176.462 177.300 -0.099 0.000 1.235 128 P CA -0.367 62.686 63.100 -0.079 0.000 0.772 128 P CB 0.114 31.741 31.700 -0.121 0.000 0.871 129 F N 3.080 122.731 119.950 -0.500 0.000 2.406 129 F HA 0.063 4.587 4.527 -0.005 0.000 0.358 129 F C 1.591 177.263 175.800 -0.213 0.000 1.161 129 F CA -0.181 57.584 58.000 -0.392 0.000 1.185 129 F CB -0.235 38.426 39.000 -0.565 0.000 1.421 129 F HN 0.086 nan 8.300 nan 0.000 0.576 130 V N 2.806 122.625 119.914 -0.158 0.000 2.244 130 V HA -0.203 3.914 4.120 -0.005 0.000 0.244 130 V C 2.392 178.443 176.094 -0.072 0.000 1.042 130 V CA 2.355 64.554 62.300 -0.169 0.000 1.006 130 V CB -0.993 30.587 31.823 -0.406 0.000 0.641 130 V HN 0.849 nan 8.190 nan 0.000 0.446 131 G N -0.527 108.199 108.800 -0.122 0.000 2.422 131 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.218 131 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.218 131 G C 1.752 176.754 174.900 0.170 0.000 1.146 131 G CA 0.599 45.755 45.100 0.094 0.000 0.769 131 G HN 0.424 nan 8.290 nan 0.000 0.547 132 R N -0.871 119.760 120.500 0.220 0.000 2.115 132 R HA 0.138 4.475 4.340 -0.005 0.000 0.226 132 R C 2.599 179.050 176.300 0.253 0.000 1.100 132 R CA 0.763 57.031 56.100 0.280 0.000 0.980 132 R CB -0.219 30.364 30.300 0.472 0.000 0.875 132 R HN 0.260 nan 8.270 nan 0.000 0.445 133 M N 0.674 120.444 119.600 0.283 0.000 2.132 133 M HA -0.128 4.349 4.480 -0.005 0.000 0.263 133 M C 1.241 177.630 176.300 0.148 0.000 1.065 133 M CA 1.505 56.934 55.300 0.216 0.000 1.122 133 M CB -0.606 32.129 32.600 0.225 0.000 1.365 133 M HN -0.003 nan 8.290 nan 0.000 0.411 134 D N 0.814 121.307 120.400 0.154 0.000 2.123 134 D HA -0.162 4.474 4.640 -0.005 0.000 0.196 134 D C 1.365 177.738 176.300 0.122 0.000 0.992 134 D CA 1.264 55.355 54.000 0.151 0.000 0.833 134 D CB -0.266 40.666 40.800 0.220 0.000 0.954 134 D HN 0.291 nan 8.370 nan 0.000 0.455 135 D N -0.451 120.024 120.400 0.124 0.000 2.312 135 D HA -0.011 4.626 4.640 -0.005 0.000 0.211 135 D C 1.770 178.111 176.300 0.068 0.000 0.964 135 D CA 0.155 54.211 54.000 0.094 0.000 0.877 135 D CB -0.025 40.833 40.800 0.097 0.000 0.924 135 D HN 0.270 nan 8.370 nan 0.000 0.515 136 L N -0.252 121.011 121.223 0.067 0.000 2.599 136 L HA 0.058 4.395 4.340 -0.005 0.000 0.230 136 L C 0.515 177.411 176.870 0.044 0.000 1.141 136 L CA 0.069 54.935 54.840 0.043 0.000 0.877 136 L CB -0.204 41.875 42.059 0.033 0.000 1.009 136 L HN -0.158 nan 8.230 nan 0.000 0.447 137 S N -0.311 115.422 115.700 0.055 0.000 3.476 137 S HA -0.240 4.226 4.470 -0.005 0.000 0.309 137 S C 0.737 175.366 174.600 0.048 0.000 1.222 137 S CA 1.137 59.367 58.200 0.049 0.000 0.922 137 S CB -1.769 61.452 63.200 0.036 0.000 1.023 137 S HN 0.687 nan 8.310 nan 0.000 0.591 138 N N 1.323 120.057 118.700 0.057 0.000 2.280 138 N HA 0.104 4.841 4.740 -0.005 0.000 0.192 138 N C -0.637 174.912 175.510 0.065 0.000 1.109 138 N CA 0.046 53.130 53.050 0.056 0.000 0.855 138 N CB 0.347 38.868 38.487 0.057 0.000 0.974 138 N HN 0.373 nan 8.380 nan 0.000 0.482 139 D N -0.020 120.424 120.400 0.074 0.000 4.248 139 D HA -0.099 4.538 4.640 -0.005 0.000 0.248 139 D C 0.901 177.248 176.300 0.078 0.000 1.056 139 D CA 0.435 54.481 54.000 0.076 0.000 1.191 139 D CB -0.906 39.929 40.800 0.059 0.000 0.870 139 D HN 0.438 nan 8.370 nan 0.000 0.410 140 G N 2.092 110.947 108.800 0.092 0.000 2.443 140 G HA2 -0.220 3.736 3.960 -0.005 0.000 0.219 140 G HA3 -0.220 3.736 3.960 -0.005 0.000 0.219 140 G C 1.450 176.366 174.900 0.026 0.000 1.131 140 G CA 1.088 46.227 45.100 0.066 0.000 0.775 140 G HN 0.448 nan 8.290 nan 0.000 0.547 141 M N 0.268 119.895 119.600 0.046 0.000 2.200 141 M HA 0.163 4.640 4.480 -0.005 0.000 0.265 141 M C 2.332 178.644 176.300 0.021 0.000 1.066 141 M CA 1.125 56.443 55.300 0.029 0.000 1.127 141 M CB -0.252 32.394 32.600 0.075 0.000 1.379 141 M HN 0.251 nan 8.290 nan 0.000 0.420 142 R N -0.426 120.095 120.500 0.034 0.000 2.075 142 R HA -0.124 4.213 4.340 -0.005 0.000 0.232 142 R C 2.234 178.548 176.300 0.023 0.000 1.126 142 R CA 1.758 57.875 56.100 0.029 0.000 0.963 142 R CB -0.502 29.820 30.300 0.036 0.000 0.858 142 R HN 0.418 nan 8.270 nan 0.000 0.435 143 M N 0.294 119.910 119.600 0.027 0.000 2.080 143 M HA -0.156 4.321 4.480 -0.005 0.000 0.260 143 M C 1.865 178.161 176.300 -0.007 0.000 1.068 143 M CA 1.623 56.937 55.300 0.023 0.000 1.109 143 M CB -0.383 32.241 32.600 0.041 0.000 1.342 143 M HN 0.388 nan 8.290 nan 0.000 0.405 144 L N 0.817 122.023 121.223 -0.028 0.000 2.012 144 L HA -0.065 4.272 4.340 -0.005 0.000 0.210 144 L C 2.386 179.225 176.870 -0.051 0.000 1.073 144 L CA 2.430 57.233 54.840 -0.063 0.000 0.748 144 L CB -1.502 40.511 42.059 -0.076 0.000 0.891 144 L HN 0.390 nan 8.230 nan 0.000 0.431 145 G N -1.367 107.419 108.800 -0.023 0.000 2.450 145 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.220 145 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.220 145 G C 1.433 176.335 174.900 0.003 0.000 1.130 145 G CA 0.820 45.914 45.100 -0.010 0.000 0.760 145 G HN 0.561 nan 8.290 nan 0.000 0.557 146 E N -0.046 120.161 120.200 0.012 0.000 2.106 146 E HA -0.030 4.317 4.350 -0.005 0.000 0.192 146 E C 2.494 179.122 176.600 0.047 0.000 0.984 146 E CA 0.487 56.908 56.400 0.035 0.000 0.806 146 E CB -0.100 29.626 29.700 0.043 0.000 0.750 146 E HN 0.496 nan 8.360 nan 0.000 0.458 147 I N 0.737 121.305 120.570 -0.003 0.000 2.202 147 I HA -0.238 3.929 4.170 -0.005 0.000 0.242 147 I C 2.388 178.459 176.117 -0.077 0.000 1.091 147 I CA 0.712 61.973 61.300 -0.064 0.000 1.368 147 I CB -0.269 37.611 38.000 -0.200 0.000 1.058 147 I HN -0.028 nan 8.210 nan 0.000 0.410 148 V N 1.006 120.875 119.914 -0.075 0.000 2.282 148 V HA -0.327 3.790 4.120 -0.005 0.000 0.249 148 V C 2.546 178.689 176.094 0.081 0.000 1.057 148 V CA 2.379 64.673 62.300 -0.010 0.000 1.032 148 V CB -0.700 31.111 31.823 -0.021 0.000 0.645 148 V HN 0.467 nan 8.190 nan 0.000 0.447 149 E N 0.326 120.565 120.200 0.065 0.000 2.051 149 E HA -0.215 4.132 4.350 -0.005 0.000 0.192 149 E C 1.986 178.647 176.600 0.103 0.000 0.991 149 E CA 1.795 58.233 56.400 0.063 0.000 0.799 149 E CB -0.336 29.390 29.700 0.042 0.000 0.748 149 E HN 0.603 nan 8.360 nan 0.000 0.449 150 I N -0.287 120.405 120.570 0.203 0.000 2.179 150 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 150 I C 1.811 178.199 176.117 0.452 0.000 1.088 150 I CA 0.982 62.483 61.300 0.336 0.000 1.357 150 I CB -0.278 37.988 38.000 0.442 0.000 1.051 150 I HN 0.209 nan 8.210 nan 0.000 0.409 151 Y N 1.223 121.667 120.300 0.239 0.000 2.224 151 Y HA -0.212 4.335 4.550 -0.005 0.000 0.289 151 Y C 2.454 178.396 175.900 0.070 0.000 1.146 151 Y CA 1.034 59.296 58.100 0.270 0.000 1.182 151 Y CB -0.841 37.761 38.460 0.237 0.000 0.983 151 Y HN 0.255 nan 8.280 nan 0.000 0.524 152 N N 0.025 118.826 118.700 0.169 0.000 2.188 152 N HA -0.145 4.592 4.740 -0.005 0.000 0.184 152 N C 1.421 176.865 175.510 -0.110 0.000 1.018 152 N CA 1.038 54.102 53.050 0.024 0.000 0.858 152 N CB -0.524 37.971 38.487 0.013 0.000 0.989 152 N HN 0.318 nan 8.380 nan 0.000 0.426 153 N N 0.039 118.617 118.700 -0.202 0.000 2.149 153 N HA -0.137 4.600 4.740 -0.005 0.000 0.188 153 N C 0.790 175.914 175.510 -0.644 0.000 1.019 153 N CA 1.105 53.863 53.050 -0.486 0.000 0.857 153 N CB -0.215 37.839 38.487 -0.722 0.000 0.997 153 N HN 0.419 nan 8.380 nan 0.000 0.426 154 Y N -1.139 118.954 120.300 -0.345 0.000 2.445 154 Y HA 0.350 4.897 4.550 -0.005 0.000 0.247 154 Y C 1.410 176.950 175.900 -0.600 0.000 1.129 154 Y CA -0.211 57.522 58.100 -0.612 0.000 1.251 154 Y CB 0.052 37.776 38.460 -1.227 0.000 1.176 154 Y HN -0.019 nan 8.280 nan 0.000 0.522 155 G N 1.181 109.811 108.800 -0.284 0.000 2.356 155 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.296 155 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.296 155 G C -0.224 174.577 174.900 -0.164 0.000 1.022 155 G CA -0.178 44.827 45.100 -0.159 0.000 0.961 155 G HN 0.138 nan 8.290 nan 0.000 0.510 156 F N -0.147 119.739 119.950 -0.107 0.000 2.629 156 F HA 0.135 4.659 4.527 -0.005 0.000 0.377 156 F C 1.742 177.467 175.800 -0.125 0.000 1.101 156 F CA -0.008 57.865 58.000 -0.212 0.000 1.301 156 F CB 0.572 39.237 39.000 -0.557 0.000 1.062 156 F HN 0.163 nan 8.300 nan 0.000 0.583 157 E N 0.836 121.098 120.200 0.103 0.000 2.204 157 E HA -0.094 4.253 4.350 -0.005 0.000 0.194 157 E C 0.555 177.179 176.600 0.040 0.000 0.989 157 E CA 0.574 57.004 56.400 0.049 0.000 0.824 157 E CB -0.134 29.578 29.700 0.020 0.000 0.756 157 E HN 0.591 nan 8.360 nan 0.000 0.477 158 T N 2.247 116.827 114.554 0.044 0.000 2.905 158 T HA -0.043 4.303 4.350 -0.005 0.000 0.299 158 T C 0.251 175.079 174.700 0.213 0.000 1.024 158 T CA 0.683 62.831 62.100 0.080 0.000 1.151 158 T CB 0.470 69.408 68.868 0.118 0.000 0.987 158 T HN 0.011 nan 8.240 nan 0.000 0.535 159 E N 2.151 122.427 120.200 0.127 0.000 2.204 159 E HA 0.356 4.703 4.350 -0.005 0.000 0.276 159 E C -0.192 176.552 176.600 0.239 0.000 0.974 159 E CA -0.600 55.917 56.400 0.194 0.000 0.815 159 E CB 1.414 31.218 29.700 0.174 0.000 1.119 159 E HN 0.526 nan 8.360 nan 0.000 0.393 160 I N 4.180 124.830 120.570 0.133 0.000 2.325 160 I HA 0.205 4.372 4.170 -0.005 0.000 0.291 160 I C -0.005 176.099 176.117 -0.022 0.000 1.019 160 I CA -0.300 61.001 61.300 0.002 0.000 1.302 160 I CB 0.528 38.446 38.000 -0.137 0.000 1.401 160 I HN 0.328 nan 8.210 nan 0.000 0.485 161 I N 6.555 127.103 120.570 -0.037 0.000 2.287 161 I HA 0.269 4.436 4.170 -0.005 0.000 0.290 161 I C 0.775 176.789 176.117 -0.171 0.000 1.069 161 I CA -0.458 60.754 61.300 -0.146 0.000 1.237 161 I CB 0.986 38.901 38.000 -0.141 0.000 1.418 161 I HN 0.635 nan 8.210 nan 0.000 0.481 162 A N 5.735 128.440 122.820 -0.192 0.000 2.526 162 A HA 0.495 4.812 4.320 -0.005 0.000 0.267 162 A C 0.511 177.931 177.584 -0.273 0.000 1.095 162 A CA 0.191 52.096 52.037 -0.219 0.000 0.775 162 A CB -0.202 18.679 19.000 -0.199 0.000 1.036 162 A HN 0.817 nan 8.150 nan 0.000 0.510 163 A N 2.323 124.928 122.820 -0.358 0.000 2.347 163 A HA 0.796 5.113 4.320 -0.005 0.000 0.301 163 A C 0.906 178.142 177.584 -0.580 0.000 1.163 163 A CA 0.134 51.865 52.037 -0.509 0.000 0.860 163 A CB 0.633 19.190 19.000 -0.738 0.000 1.367 163 A HN 2.248 nan 8.150 nan 0.000 0.461 164 S N -0.941 114.396 115.700 -0.604 0.000 3.706 164 S HA -0.115 4.352 4.470 -0.005 0.000 0.363 164 S C -0.078 174.347 174.600 -0.291 0.000 0.999 164 S CA 0.366 58.345 58.200 -0.368 0.000 1.143 164 S CB -1.687 61.349 63.200 -0.273 0.000 0.902 164 S HN 0.638 nan 8.310 nan 0.000 0.476 165 I N 2.466 122.883 120.570 -0.256 0.000 2.371 165 I HA 0.358 4.525 4.170 -0.005 0.000 0.290 165 I C 1.513 177.626 176.117 -0.006 0.000 1.028 165 I CA 0.020 61.208 61.300 -0.187 0.000 1.345 165 I CB 1.170 39.078 38.000 -0.153 0.000 1.407 165 I HN 0.393 nan 8.210 nan 0.000 0.501 166 R N 4.539 125.120 120.500 0.135 0.000 2.394 166 R HA 0.181 4.517 4.340 -0.005 0.000 0.220 166 R C -0.411 175.882 176.300 -0.012 0.000 0.887 166 R CA 0.028 56.144 56.100 0.027 0.000 1.034 166 R CB 0.447 30.800 30.300 0.088 0.000 1.179 166 R HN 0.849 nan 8.270 nan 0.000 0.561 167 H N -4.148 114.947 119.070 0.042 0.000 3.003 167 H HA 0.324 4.877 4.556 -0.005 0.000 0.327 167 H C -2.696 172.611 175.328 -0.036 0.000 1.353 167 H CA -1.745 54.271 56.048 -0.052 0.000 1.142 167 H CB 0.690 30.364 29.762 -0.146 0.000 1.864 167 H HN -0.366 nan 8.280 nan 0.000 0.529 168 P HA -0.199 nan 4.420 nan 0.000 0.217 168 P C 1.405 178.770 177.300 0.108 0.000 1.151 168 P CA 1.646 64.793 63.100 0.078 0.000 0.849 168 P CB 0.128 31.849 31.700 0.035 0.000 0.787 169 M N -2.341 117.375 119.600 0.194 0.000 2.296 169 M HA -0.134 4.343 4.480 -0.005 0.000 0.265 169 M C 1.977 178.383 176.300 0.177 0.000 1.064 169 M CA 1.562 56.948 55.300 0.144 0.000 1.109 169 M CB -1.859 30.786 32.600 0.076 0.000 1.396 169 M HN 0.199 nan 8.290 nan 0.000 0.430 170 H N -0.794 118.342 119.070 0.110 0.000 2.319 170 H HA -0.118 4.435 4.556 -0.005 0.000 0.299 170 H C 2.097 177.387 175.328 -0.063 0.000 1.092 170 H CA 1.417 57.420 56.048 -0.075 0.000 1.302 170 H CB 0.311 29.882 29.762 -0.318 0.000 1.373 170 H HN 0.121 nan 8.280 nan 0.000 0.497 171 V N 0.069 120.032 119.914 0.082 0.000 2.295 171 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 171 V C 2.428 178.519 176.094 -0.004 0.000 1.049 171 V CA 1.406 63.710 62.300 0.006 0.000 1.024 171 V CB -0.448 31.367 31.823 -0.013 0.000 0.648 171 V HN 0.249 nan 8.190 nan 0.000 0.447 172 V N -0.047 119.874 119.914 0.013 0.000 2.343 172 V HA -0.253 3.864 4.120 -0.005 0.000 0.247 172 V C 2.455 178.551 176.094 0.004 0.000 1.051 172 V CA 2.067 64.367 62.300 -0.001 0.000 1.036 172 V CB -0.640 31.187 31.823 0.006 0.000 0.654 172 V HN 0.598 nan 8.190 nan 0.000 0.451 173 E N 0.145 120.362 120.200 0.029 0.000 2.110 173 E HA -0.171 4.176 4.350 -0.005 0.000 0.193 173 E C 2.308 178.911 176.600 0.005 0.000 0.988 173 E CA 1.243 57.659 56.400 0.027 0.000 0.804 173 E CB -0.300 29.438 29.700 0.064 0.000 0.745 173 E HN 0.604 nan 8.360 nan 0.000 0.458 174 A N 1.383 124.199 122.820 -0.006 0.000 1.930 174 A HA -0.065 4.252 4.320 -0.005 0.000 0.217 174 A C 2.372 179.931 177.584 -0.041 0.000 1.175 174 A CA 1.501 53.515 52.037 -0.038 0.000 0.627 174 A CB -0.524 18.436 19.000 -0.066 0.000 0.815 174 A HN 0.287 nan 8.150 nan 0.000 0.443 175 A N -0.303 122.493 122.820 -0.039 0.000 1.902 175 A HA -0.034 4.282 4.320 -0.005 0.000 0.217 175 A C 2.121 179.684 177.584 -0.035 0.000 1.181 175 A CA 1.477 53.487 52.037 -0.044 0.000 0.623 175 A CB -0.576 18.394 19.000 -0.050 0.000 0.818 175 A HN 0.458 nan 8.150 nan 0.000 0.443 176 L N -0.553 120.654 121.223 -0.025 0.000 2.201 176 L HA -0.144 4.193 4.340 -0.005 0.000 0.212 176 L C 2.758 179.618 176.870 -0.017 0.000 1.105 176 L CA 1.571 56.399 54.840 -0.020 0.000 0.775 176 L CB -0.331 41.721 42.059 -0.012 0.000 0.913 176 L HN 0.720 nan 8.230 nan 0.000 0.440 177 M N -1.966 117.624 119.600 -0.017 0.000 2.509 177 M HA 0.335 4.812 4.480 -0.005 0.000 0.250 177 M C 1.096 177.386 176.300 -0.017 0.000 1.132 177 M CA 1.024 56.315 55.300 -0.015 0.000 1.080 177 M CB 0.398 32.989 32.600 -0.014 0.000 1.408 177 M HN 0.072 nan 8.290 nan 0.000 0.484 178 G N 2.132 110.918 108.800 -0.023 0.000 2.204 178 G HA2 -0.178 3.778 3.960 -0.005 0.000 0.244 178 G HA3 -0.178 3.778 3.960 -0.005 0.000 0.244 178 G C -0.183 174.706 174.900 -0.019 0.000 1.062 178 G CA 0.146 45.234 45.100 -0.020 0.000 0.798 178 G HN 0.479 nan 8.290 nan 0.000 0.496 179 V N 0.011 119.903 119.914 -0.037 0.000 2.999 179 V HA 0.203 4.320 4.120 -0.005 0.000 0.307 179 V C 1.604 177.674 176.094 -0.041 0.000 1.084 179 V CA 0.913 63.184 62.300 -0.048 0.000 1.155 179 V CB 0.697 32.473 31.823 -0.079 0.000 0.975 179 V HN 0.427 nan 8.190 nan 0.000 0.490 180 D N 4.011 124.394 120.400 -0.028 0.000 2.103 180 D HA 0.068 4.705 4.640 -0.005 0.000 0.199 180 D C 0.330 176.588 176.300 -0.070 0.000 0.978 180 D CA 1.613 55.608 54.000 -0.009 0.000 0.829 180 D CB 0.304 41.132 40.800 0.045 0.000 0.981 180 D HN 0.485 nan 8.370 nan 0.000 0.464 181 I N 0.097 120.583 120.570 -0.140 0.000 2.722 181 I HA 0.257 4.424 4.170 -0.005 0.000 0.295 181 I C -1.082 174.874 176.117 -0.268 0.000 1.161 181 I CA -1.011 60.117 61.300 -0.287 0.000 1.032 181 I CB 3.517 41.204 38.000 -0.521 0.000 1.244 181 I HN -0.334 nan 8.210 nan 0.000 0.421 182 V N 3.899 123.653 119.914 -0.267 0.000 2.444 182 V HA 0.503 4.620 4.120 -0.005 0.000 0.294 182 V C -0.491 175.484 176.094 -0.198 0.000 1.022 182 V CA -0.053 62.122 62.300 -0.207 0.000 0.850 182 V CB 2.002 33.743 31.823 -0.137 0.000 0.992 182 V HN 0.852 nan 8.190 nan 0.000 0.426 183 T N 8.961 123.411 114.554 -0.174 0.000 2.795 183 T HA 0.702 5.049 4.350 -0.005 0.000 0.282 183 T C -0.469 174.196 174.700 -0.058 0.000 0.980 183 T CA -0.506 61.556 62.100 -0.063 0.000 1.012 183 T CB 0.443 69.302 68.868 -0.016 0.000 0.936 183 T HN 0.881 nan 8.240 nan 0.000 0.457 184 M N 4.025 123.629 119.600 0.007 0.000 2.618 184 M HA 0.697 5.174 4.480 -0.005 0.000 0.281 184 M C -3.097 173.242 176.300 0.065 0.000 1.267 184 M CA -2.474 52.832 55.300 0.010 0.000 0.845 184 M CB 1.784 34.390 32.600 0.009 0.000 1.732 184 M HN 0.197 nan 8.290 nan 0.000 0.461 185 P HA 0.138 nan 4.420 nan 0.000 0.272 185 P C -0.012 177.400 177.300 0.187 0.000 1.223 185 P CA -0.224 62.950 63.100 0.123 0.000 0.784 185 P CB 0.335 32.095 31.700 0.099 0.000 0.923 186 F N 2.777 122.773 119.950 0.076 0.000 2.126 186 F HA -0.224 4.301 4.527 -0.005 0.000 0.299 186 F C 2.186 178.063 175.800 0.127 0.000 1.096 186 F CA 2.140 60.210 58.000 0.117 0.000 1.255 186 F CB -0.964 38.095 39.000 0.098 0.000 0.997 186 F HN 0.351 nan 8.300 nan 0.000 0.479 187 A N -0.297 122.624 122.820 0.168 0.000 1.948 187 A HA -0.180 4.136 4.320 -0.005 0.000 0.220 187 A C 2.318 179.896 177.584 -0.010 0.000 1.177 187 A CA 2.164 54.234 52.037 0.055 0.000 0.636 187 A CB -1.403 17.656 19.000 0.098 0.000 0.815 187 A HN 0.275 nan 8.150 nan 0.000 0.449 188 V N -0.427 119.498 119.914 0.019 0.000 2.358 188 V HA -0.215 3.902 4.120 -0.005 0.000 0.246 188 V C 2.445 178.523 176.094 -0.027 0.000 1.047 188 V CA 1.795 64.100 62.300 0.008 0.000 1.035 188 V CB -0.876 30.962 31.823 0.025 0.000 0.658 188 V HN 0.578 nan 8.190 nan 0.000 0.452 189 L N 0.588 121.786 121.223 -0.041 0.000 1.989 189 L HA -0.213 4.124 4.340 -0.005 0.000 0.211 189 L C 2.443 179.279 176.870 -0.057 0.000 1.071 189 L CA 2.044 56.854 54.840 -0.050 0.000 0.749 189 L CB -0.858 41.211 42.059 0.016 0.000 0.890 189 L HN 0.384 nan 8.230 nan 0.000 0.431 190 E N -0.493 119.592 120.200 -0.191 0.000 2.070 190 E HA -0.314 4.033 4.350 -0.005 0.000 0.197 190 E C 2.191 178.791 176.600 -0.000 0.000 1.004 190 E CA 1.807 58.128 56.400 -0.132 0.000 0.805 190 E CB -0.189 29.370 29.700 -0.235 0.000 0.744 190 E HN 0.496 nan 8.360 nan 0.000 0.451 191 K N 0.506 120.891 120.400 -0.025 0.000 2.152 191 K HA -0.124 4.192 4.320 -0.005 0.000 0.206 191 K C 2.113 178.709 176.600 -0.006 0.000 1.048 191 K CA 0.861 57.142 56.287 -0.011 0.000 0.933 191 K CB -0.100 32.393 32.500 -0.012 0.000 0.721 191 K HN 0.130 nan 8.250 nan 0.000 0.447 192 L N -0.390 120.810 121.223 -0.038 0.000 2.191 192 L HA -0.160 4.177 4.340 -0.005 0.000 0.212 192 L C 1.866 178.642 176.870 -0.157 0.000 1.103 192 L CA 1.049 55.820 54.840 -0.116 0.000 0.769 192 L CB -0.443 41.494 42.059 -0.203 0.000 0.908 192 L HN 0.123 nan 8.230 nan 0.000 0.438 193 F N 0.271 120.105 119.950 -0.195 0.000 2.325 193 F HA -0.043 4.480 4.527 -0.006 0.000 0.299 193 F C 1.384 177.110 175.800 -0.124 0.000 1.090 193 F CA 0.817 58.691 58.000 -0.211 0.000 1.392 193 F CB -0.074 38.737 39.000 -0.314 0.000 1.053 193 F HN -0.074 nan 8.300 nan 0.000 0.521 194 K N -0.106 120.345 120.400 0.085 0.000 2.143 194 K HA 0.304 4.621 4.320 -0.005 0.000 0.272 194 K C -0.683 175.964 176.600 0.079 0.000 1.001 194 K CA -0.393 55.927 56.287 0.054 0.000 0.915 194 K CB 1.072 33.576 32.500 0.007 0.000 1.047 194 K HN -0.037 nan 8.250 nan 0.000 0.458 195 H N 2.665 121.723 119.070 -0.020 0.000 3.123 195 H HA 0.095 4.648 4.556 -0.005 0.000 0.346 195 H C -2.298 173.018 175.328 -0.021 0.000 1.138 195 H CA -1.584 54.450 56.048 -0.024 0.000 1.273 195 H CB 2.246 31.990 29.762 -0.030 0.000 1.926 195 H HN 0.369 nan 8.280 nan 0.000 0.524 196 P HA -0.115 nan 4.420 nan 0.000 0.218 196 P C 1.532 178.909 177.300 0.128 0.000 1.149 196 P CA 0.931 64.043 63.100 0.020 0.000 0.817 196 P CB 0.424 32.084 31.700 -0.067 0.000 0.785 197 M N -0.927 118.855 119.600 0.304 0.000 2.319 197 M HA -0.042 4.435 4.480 -0.005 0.000 0.265 197 M C 1.896 178.238 176.300 0.070 0.000 1.068 197 M CA 1.407 56.798 55.300 0.151 0.000 1.118 197 M CB -1.832 30.826 32.600 0.096 0.000 1.395 197 M HN -0.033 nan 8.290 nan 0.000 0.435 198 T N 0.920 115.523 114.554 0.081 0.000 2.708 198 T HA -0.140 4.207 4.350 -0.005 0.000 0.266 198 T C 1.345 176.055 174.700 0.015 0.000 1.037 198 T CA 1.526 63.640 62.100 0.023 0.000 1.146 198 T CB -0.240 68.645 68.868 0.028 0.000 0.865 198 T HN 0.299 nan 8.240 nan 0.000 0.435 199 D N 1.159 121.578 120.400 0.033 0.000 2.104 199 D HA -0.027 4.610 4.640 -0.005 0.000 0.194 199 D C 2.152 178.470 176.300 0.030 0.000 0.994 199 D CA 0.816 54.828 54.000 0.020 0.000 0.830 199 D CB -0.441 40.371 40.800 0.020 0.000 0.959 199 D HN 0.307 nan 8.370 nan 0.000 0.452 200 L N 0.524 121.770 121.223 0.038 0.000 2.056 200 L HA -0.048 4.289 4.340 -0.005 0.000 0.207 200 L C 2.595 179.494 176.870 0.049 0.000 1.078 200 L CA 1.282 56.147 54.840 0.043 0.000 0.749 200 L CB -0.681 41.403 42.059 0.041 0.000 0.901 200 L HN 0.085 nan 8.230 nan 0.000 0.433 201 G N 0.287 109.110 108.800 0.038 0.000 2.442 201 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.219 201 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.219 201 G C 1.579 176.523 174.900 0.073 0.000 1.141 201 G CA 0.776 45.902 45.100 0.043 0.000 0.763 201 G HN 0.296 nan 8.290 nan 0.000 0.554 202 I N 0.078 120.665 120.570 0.028 0.000 2.286 202 I HA -0.073 4.094 4.170 -0.005 0.000 0.245 202 I C 2.708 178.938 176.117 0.188 0.000 1.104 202 I CA 0.935 62.248 61.300 0.022 0.000 1.397 202 I CB -0.193 37.759 38.000 -0.080 0.000 1.072 202 I HN 0.203 nan 8.210 nan 0.000 0.417 203 E N 0.447 120.724 120.200 0.129 0.000 2.058 203 E HA -0.301 4.046 4.350 -0.005 0.000 0.194 203 E C 2.252 178.947 176.600 0.157 0.000 0.997 203 E CA 1.299 57.779 56.400 0.133 0.000 0.801 203 E CB -0.013 29.736 29.700 0.083 0.000 0.746 203 E HN 0.193 nan 8.360 nan 0.000 0.450 204 R N 0.247 120.832 120.500 0.141 0.000 2.075 204 R HA -0.143 4.194 4.340 -0.005 0.000 0.232 204 R C 2.087 178.480 176.300 0.155 0.000 1.126 204 R CA 1.290 57.461 56.100 0.119 0.000 0.963 204 R CB -0.600 29.752 30.300 0.088 0.000 0.858 204 R HN 0.222 nan 8.270 nan 0.000 0.435 205 F N 0.359 120.327 119.950 0.031 0.000 2.134 205 F HA -0.140 4.383 4.527 -0.006 0.000 0.299 205 F C 1.718 177.600 175.800 0.138 0.000 1.097 205 F CA 1.728 59.752 58.000 0.039 0.000 1.264 205 F CB -0.413 38.624 39.000 0.062 0.000 1.001 205 F HN -0.000 nan 8.300 nan 0.000 0.479 206 M N 0.358 120.199 119.600 0.401 0.000 2.213 206 M HA -0.173 4.304 4.480 -0.005 0.000 0.263 206 M C 2.002 178.368 176.300 0.110 0.000 1.062 206 M CA 1.911 57.339 55.300 0.214 0.000 1.105 206 M CB -0.536 32.249 32.600 0.308 0.000 1.385 206 M HN 0.203 nan 8.290 nan 0.000 0.417 207 E N 0.242 120.501 120.200 0.098 0.000 2.150 207 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 207 E C 1.347 177.966 176.600 0.031 0.000 0.985 207 E CA 0.927 57.364 56.400 0.063 0.000 0.814 207 E CB 0.019 29.752 29.700 0.055 0.000 0.752 207 E HN 0.450 nan 8.360 nan 0.000 0.466 208 D N -0.551 119.833 120.400 -0.027 0.000 2.213 208 D HA -0.080 4.556 4.640 -0.005 0.000 0.205 208 D C 1.349 177.590 176.300 -0.098 0.000 0.961 208 D CA 0.509 54.452 54.000 -0.095 0.000 0.853 208 D CB -0.260 40.425 40.800 -0.191 0.000 0.967 208 D HN 0.229 nan 8.370 nan 0.000 0.496 209 W N 1.901 123.102 121.300 -0.164 0.000 2.332 209 W HA -0.124 4.536 4.660 0.001 0.000 0.321 209 W C 2.485 179.009 176.519 0.008 0.000 1.219 209 W CA 0.767 58.045 57.345 -0.112 0.000 1.277 209 W CB -0.049 29.241 29.460 -0.283 0.000 1.161 209 W HN -0.134 nan 8.180 nan 0.000 0.476 210 K N 0.846 121.392 120.400 0.243 0.000 2.127 210 K HA -0.272 4.045 4.320 -0.005 0.000 0.208 210 K C 1.635 178.294 176.600 0.098 0.000 1.047 210 K CA 1.911 58.280 56.287 0.135 0.000 0.927 210 K CB -0.169 32.383 32.500 0.087 0.000 0.716 210 K HN 0.137 nan 8.250 nan 0.000 0.450 211 K N -0.936 119.519 120.400 0.091 0.000 2.128 211 K HA -0.093 4.224 4.320 -0.005 0.000 0.202 211 K C 1.956 178.589 176.600 0.055 0.000 1.050 211 K CA 0.861 57.179 56.287 0.052 0.000 0.966 211 K CB -0.362 32.157 32.500 0.033 0.000 0.759 211 K HN 0.144 nan 8.250 nan 0.000 0.454 212 Y N 1.897 122.198 120.300 0.002 0.000 2.069 212 Y HA -0.299 4.247 4.550 -0.007 0.000 0.278 212 Y C 1.552 177.488 175.900 0.061 0.000 1.175 212 Y CA 1.680 59.785 58.100 0.009 0.000 1.134 212 Y CB -0.467 37.975 38.460 -0.030 0.000 0.965 212 Y HN -0.070 nan 8.280 nan 0.000 0.498 213 L N 0.154 121.292 121.223 -0.140 0.000 2.046 213 L HA -0.222 4.115 4.340 -0.005 0.000 0.208 213 L C 2.278 179.038 176.870 -0.182 0.000 1.077 213 L CA 1.880 56.592 54.840 -0.213 0.000 0.747 213 L CB -0.617 41.452 42.059 0.017 0.000 0.896 213 L HN 0.276 nan 8.230 nan 0.000 0.432 214 E N -0.232 119.911 120.200 -0.095 0.000 2.472 214 E HA -0.062 4.284 4.350 -0.005 0.000 0.200 214 E C 0.045 176.591 176.600 -0.090 0.000 1.046 214 E CA 0.179 56.537 56.400 -0.070 0.000 0.871 214 E CB 0.110 29.792 29.700 -0.030 0.000 0.806 214 E HN 0.476 nan 8.360 nan 0.000 0.533 215 N N 0.000 118.615 118.700 -0.141 0.000 1.763 215 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 215 N CA 0.000 52.983 53.050 -0.112 0.000 0.885 215 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667