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_R DATA FIRST_RESID 0 DATA SEQUENCE HMKIFLDTAN LEEIKKGVEW GIVDGVTTNP TXXXXXXAEF 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 0.000 175.330 175.328 0.003 0.000 0.993 0 H CA 0.000 56.056 56.048 0.013 0.000 1.023 0 H CB 0.000 29.777 29.762 0.025 0.000 1.292 1 M N 3.356 123.015 119.600 0.098 0.000 2.238 1 M HA 0.209 4.689 4.480 -0.000 0.000 0.350 1 M C -0.605 175.672 176.300 -0.039 0.000 1.321 1 M CA -0.075 55.228 55.300 0.005 0.000 1.097 1 M CB 0.345 32.934 32.600 -0.018 0.000 1.713 1 M HN 0.455 nan 8.290 nan 0.000 0.455 2 K N 6.107 126.434 120.400 -0.122 0.000 2.130 2 K HA 0.528 4.848 4.320 -0.000 0.000 0.268 2 K C -0.902 175.572 176.600 -0.209 0.000 0.983 2 K CA -0.313 55.875 56.287 -0.166 0.000 0.893 2 K CB 1.352 33.686 32.500 -0.278 0.000 1.066 2 K HN 0.728 nan 8.250 nan 0.000 0.450 3 I N 3.370 123.893 120.570 -0.079 0.000 2.389 3 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 3 I C -0.655 175.572 176.117 0.182 0.000 0.999 3 I CA -0.730 60.553 61.300 -0.027 0.000 1.129 3 I CB 0.701 38.721 38.000 0.032 0.000 1.288 3 I HN 0.245 nan 8.210 nan 0.000 0.444 4 F N 5.919 125.850 119.950 -0.031 0.000 2.440 4 F HA 0.535 5.062 4.527 0.000 0.000 0.328 4 F C 0.169 175.975 175.800 0.011 0.000 1.070 4 F CA -1.353 56.630 58.000 -0.028 0.000 1.011 4 F CB 0.960 39.916 39.000 -0.073 0.000 1.226 4 F HN 0.131 nan 8.300 nan 0.000 0.491 5 L N 1.370 122.726 121.223 0.222 0.000 2.295 5 L HA 0.336 4.676 4.340 -0.000 0.000 0.285 5 L C -0.750 176.190 176.870 0.117 0.000 1.035 5 L CA -0.732 54.208 54.840 0.167 0.000 0.806 5 L CB 1.215 43.377 42.059 0.171 0.000 1.214 5 L HN 0.456 nan 8.230 nan 0.000 0.426 6 D N 1.812 122.274 120.400 0.103 0.000 2.453 6 D HA 0.333 4.973 4.640 -0.000 0.000 0.223 6 D C -0.154 176.188 176.300 0.071 0.000 1.183 6 D CA 0.488 54.529 54.000 0.069 0.000 0.933 6 D CB 0.779 41.603 40.800 0.040 0.000 1.038 6 D HN 0.335 nan 8.370 nan 0.000 0.513 7 T N -0.279 114.307 114.554 0.053 0.000 2.786 7 T HA 0.596 4.946 4.350 -0.000 0.000 0.316 7 T C -0.779 173.931 174.700 0.017 0.000 1.503 7 T CA -0.449 61.673 62.100 0.037 0.000 1.019 7 T CB 1.202 70.089 68.868 0.031 0.000 1.415 7 T HN 0.056 nan 8.240 nan 0.000 0.496 8 A N 2.150 124.975 122.820 0.007 0.000 2.545 8 A HA 0.391 4.711 4.320 -0.000 0.000 0.263 8 A C 0.484 178.049 177.584 -0.033 0.000 1.202 8 A CA -0.187 51.848 52.037 -0.003 0.000 0.959 8 A CB -0.053 18.963 19.000 0.026 0.000 1.124 8 A HN 0.614 nan 8.150 nan 0.000 0.543 9 N N 1.263 119.930 118.700 -0.055 0.000 2.430 9 N HA 0.255 4.995 4.740 -0.000 0.000 0.265 9 N C 0.633 176.068 175.510 -0.126 0.000 1.100 9 N CA -0.155 52.838 53.050 -0.094 0.000 0.961 9 N CB 0.800 39.212 38.487 -0.125 0.000 1.075 9 N HN 0.302 nan 8.380 nan 0.000 0.478 10 L N 3.000 124.156 121.223 -0.113 0.000 2.156 10 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 10 L C 1.773 178.551 176.870 -0.154 0.000 1.095 10 L CA 0.906 55.676 54.840 -0.116 0.000 0.770 10 L CB -0.087 41.918 42.059 -0.091 0.000 0.914 10 L HN 0.563 nan 8.230 nan 0.000 0.439 11 E N 0.544 120.637 120.200 -0.179 0.000 2.072 11 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 11 E C 2.033 178.437 176.600 -0.326 0.000 0.985 11 E CA 1.459 57.729 56.400 -0.217 0.000 0.801 11 E CB -0.038 29.546 29.700 -0.195 0.000 0.750 11 E HN 0.579 nan 8.360 nan 0.000 0.452 12 E N 0.806 120.731 120.200 -0.457 0.000 2.110 12 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 12 E C 2.088 178.477 176.600 -0.352 0.000 0.988 12 E CA 0.955 56.878 56.400 -0.795 0.000 0.804 12 E CB -0.311 28.598 29.700 -1.318 0.000 0.745 12 E HN 0.279 nan 8.360 nan 0.000 0.458 13 I N 1.650 122.097 120.570 -0.205 0.000 2.315 13 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 13 I C 2.973 179.025 176.117 -0.110 0.000 1.117 13 I CA 1.729 62.973 61.300 -0.094 0.000 1.404 13 I CB -0.497 37.451 38.000 -0.087 0.000 1.071 13 I HN 0.188 nan 8.210 nan 0.000 0.419 14 K N 1.162 121.466 120.400 -0.159 0.000 2.026 14 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 14 K C 2.093 178.550 176.600 -0.238 0.000 1.048 14 K CA 1.997 58.184 56.287 -0.167 0.000 0.929 14 K CB -0.869 nan 32.500 nan 0.000 0.713 14 K HN 0.232 nan 8.250 nan 0.000 0.439 15 K N -0.406 119.788 120.400 -0.344 0.000 2.032 15 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 15 K C 2.488 178.691 176.600 -0.661 0.000 1.048 15 K CA 1.576 57.468 56.287 -0.659 0.000 0.927 15 K CB -0.757 31.306 32.500 -0.728 0.000 0.712 15 K HN 0.446 nan 8.250 nan 0.000 0.441 16 G N -0.149 108.571 108.800 -0.132 0.000 2.469 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 16 G C 1.446 176.451 174.900 0.176 0.000 1.150 16 G CA 1.211 46.460 45.100 0.249 0.000 0.763 16 G HN 0.216 nan 8.290 nan 0.000 0.561 17 V N 1.215 121.147 119.914 0.029 0.000 2.488 17 V HA 0.019 4.139 4.120 -0.000 0.000 0.246 17 V C 3.228 179.330 176.094 0.013 0.000 1.046 17 V CA 2.331 64.646 62.300 0.025 0.000 1.053 17 V CB -0.738 31.069 31.823 -0.026 0.000 0.679 17 V HN 0.631 nan 8.190 nan 0.000 0.458 18 E N -0.700 119.448 120.200 -0.087 0.000 2.118 18 E HA -0.314 4.036 4.350 -0.000 0.000 0.195 18 E C 1.776 178.402 176.600 0.044 0.000 0.992 18 E CA 1.872 58.212 56.400 -0.099 0.000 0.804 18 E CB -0.752 28.797 29.700 -0.251 0.000 0.741 18 E HN 0.770 nan 8.360 nan 0.000 0.458 19 W N -0.392 120.973 121.300 0.109 0.000 2.595 19 W HA 0.328 4.988 4.660 0.000 0.000 0.257 19 W C 1.794 178.381 176.519 0.114 0.000 1.267 19 W CA 1.034 58.469 57.345 0.150 0.000 1.300 19 W CB -0.516 29.105 29.460 0.268 0.000 1.120 19 W HN 0.635 nan 8.180 nan 0.000 0.618 20 G N 0.689 109.658 108.800 0.282 0.000 2.176 20 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 20 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 20 G C 0.551 175.555 174.900 0.174 0.000 1.024 20 G CA 0.380 45.588 45.100 0.180 0.000 0.755 20 G HN 0.355 nan 8.290 nan 0.000 0.507 21 I N -1.129 119.577 120.570 0.228 0.000 4.312 21 I HA 0.168 4.338 4.170 -0.000 0.000 0.324 21 I C 0.677 176.893 176.117 0.166 0.000 1.298 21 I CA 0.114 61.520 61.300 0.177 0.000 1.231 21 I CB 0.898 39.025 38.000 0.212 0.000 1.152 21 I HN 0.037 nan 8.210 nan 0.000 0.421 22 V N 2.517 122.547 119.914 0.194 0.000 2.394 22 V HA 0.170 4.290 4.120 -0.000 0.000 0.282 22 V C 0.161 176.335 176.094 0.133 0.000 1.031 22 V CA -0.256 62.152 62.300 0.179 0.000 0.881 22 V CB 1.408 33.348 31.823 0.195 0.000 0.982 22 V HN 0.188 nan 8.190 nan 0.000 0.451 23 D N 3.204 123.715 120.400 0.185 0.000 2.389 23 D HA 0.293 4.933 4.640 -0.000 0.000 0.206 23 D C 0.746 177.081 176.300 0.060 0.000 1.055 23 D CA 0.794 54.891 54.000 0.161 0.000 0.856 23 D CB 1.790 42.727 40.800 0.228 0.000 0.957 23 D HN 0.715 nan 8.370 nan 0.000 0.509 24 G N -0.201 108.579 108.800 -0.034 0.000 2.488 24 G HA2 0.456 4.416 3.960 -0.000 0.000 0.301 24 G HA3 0.456 4.416 3.960 -0.000 0.000 0.301 24 G C -1.885 172.730 174.900 -0.475 0.000 1.339 24 G CA -0.442 44.285 45.100 -0.622 0.000 0.803 24 G HN -0.054 nan 8.290 nan 0.000 0.482 25 V N 0.191 119.774 119.914 -0.552 0.000 2.841 25 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 25 V C -0.041 175.923 176.094 -0.216 0.000 1.090 25 V CA -0.268 61.892 62.300 -0.233 0.000 0.930 25 V CB 2.062 33.804 31.823 -0.136 0.000 1.014 25 V HN 1.333 nan 8.190 nan 0.000 0.425 26 T N 0.250 114.777 114.554 -0.045 0.000 2.829 26 T HA 0.810 5.160 4.350 -0.000 0.000 0.280 26 T C -0.343 174.376 174.700 0.032 0.000 0.999 26 T CA -0.444 61.660 62.100 0.006 0.000 0.983 26 T CB 1.736 70.648 68.868 0.073 0.000 0.968 26 T HN 0.690 nan 8.240 nan 0.000 0.446 27 T N 2.710 117.296 114.554 0.053 0.000 2.888 27 T HA 0.780 5.130 4.350 -0.000 0.000 0.288 27 T C -0.662 174.112 174.700 0.124 0.000 1.063 27 T CA -1.102 61.047 62.100 0.082 0.000 1.010 27 T CB 1.466 70.385 68.868 0.085 0.000 1.214 27 T HN 1.055 nan 8.240 nan 0.000 0.533 28 N N -0.938 117.844 118.700 0.137 0.000 2.710 28 N HA 0.457 5.197 4.740 -0.000 0.000 0.257 28 N C -2.488 173.089 175.510 0.113 0.000 1.327 28 N CA -1.409 51.717 53.050 0.127 0.000 0.861 28 N CB 1.095 39.635 38.487 0.088 0.000 1.532 28 N HN 0.273 nan 8.380 nan 0.000 0.499 29 P HA -0.051 nan 4.420 nan 0.000 0.217 29 P C -0.189 177.110 177.300 -0.001 0.000 1.150 29 P CA 0.965 64.023 63.100 -0.071 0.000 0.832 29 P CB -0.384 31.120 31.700 -0.327 0.000 0.787 38 E N -0.164 120.066 120.200 0.049 0.000 2.249 38 E HA 0.579 4.929 4.350 -0.000 0.000 0.280 38 E C 0.385 177.052 176.600 0.112 0.000 1.016 38 E CA -0.201 56.245 56.400 0.076 0.000 0.830 38 E CB 0.540 nan 29.700 nan 0.000 1.081 38 E HN 1.611 nan 8.360 nan 0.000 0.395 39 F N 2.760 122.708 119.950 -0.003 0.000 2.025 39 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 39 F C 2.723 178.522 175.800 -0.002 0.000 1.132 39 F CA 3.666 61.665 58.000 -0.002 0.000 1.191 39 F CB -0.599 38.401 39.000 0.001 0.000 0.963 39 F HN 0.606 nan 8.300 nan 0.000 0.481 40 K N 0.149 120.447 120.400 -0.170 0.000 2.032 40 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 40 K C 2.200 178.699 176.600 -0.168 0.000 1.048 40 K CA 2.550 58.691 56.287 -0.243 0.000 0.927 40 K CB -1.886 nan 32.500 nan 0.000 0.712 40 K HN 0.598 nan 8.250 nan 0.000 0.441 41 Q N 0.635 120.388 119.800 -0.078 0.000 2.062 41 Q HA -0.259 4.081 4.340 -0.000 0.000 0.209 41 Q C 2.410 178.365 176.000 -0.075 0.000 0.996 41 Q CA 2.742 58.511 55.803 -0.056 0.000 0.859 41 Q CB -0.679 nan 28.738 nan 0.000 0.920 41 Q HN 0.673 nan 8.270 nan 0.000 0.415 42 R N -0.236 120.219 120.500 -0.076 0.000 2.081 42 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 42 R C 2.329 178.558 176.300 -0.118 0.000 1.131 42 R CA 1.587 57.643 56.100 -0.074 0.000 0.960 42 R CB -0.925 29.357 30.300 -0.030 0.000 0.856 42 R HN 0.451 nan 8.270 nan 0.000 0.436 43 V N 0.986 120.773 119.914 -0.211 0.000 2.332 43 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 43 V C 2.254 178.268 176.094 -0.135 0.000 1.055 43 V CA 2.136 64.304 62.300 -0.221 0.000 1.038 43 V CB -0.577 31.024 31.823 -0.369 0.000 0.651 43 V HN 0.280 nan 8.190 nan 0.000 0.450 44 K N 0.775 121.104 120.400 -0.118 0.000 2.026 44 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 44 K C 2.054 178.622 176.600 -0.053 0.000 1.048 44 K CA 1.878 58.124 56.287 -0.068 0.000 0.929 44 K CB -0.443 32.022 32.500 -0.060 0.000 0.713 44 K HN 0.525 nan 8.250 nan 0.000 0.439 45 E N -0.252 119.911 120.200 -0.061 0.000 2.085 45 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 45 E C 1.993 178.553 176.600 -0.065 0.000 0.994 45 E CA 1.571 57.938 56.400 -0.055 0.000 0.801 45 E CB -0.123 29.545 29.700 -0.053 0.000 0.743 45 E HN 0.332 nan 8.360 nan 0.000 0.453 46 I N 0.196 120.721 120.570 -0.076 0.000 2.252 46 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 46 I C 2.373 178.429 176.117 -0.102 0.000 1.102 46 I CA 0.541 61.788 61.300 -0.088 0.000 1.385 46 I CB -0.204 37.742 38.000 -0.090 0.000 1.064 46 I HN 0.285 nan 8.210 nan 0.000 0.414 47 C N 0.821 120.074 119.300 -0.079 0.000 2.413 47 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 47 C C 2.433 177.374 174.990 -0.082 0.000 1.236 47 C CA 0.923 59.905 59.018 -0.060 0.000 1.735 47 C CB -1.043 26.730 27.740 0.056 0.000 2.031 47 C HN 0.525 nan 8.230 nan 0.000 0.474 48 D N 0.440 120.816 120.400 -0.039 0.000 2.144 48 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 48 D C 1.851 178.105 176.300 -0.077 0.000 0.984 48 D CA 0.862 54.841 54.000 -0.035 0.000 0.834 48 D CB -0.444 40.343 40.800 -0.021 0.000 0.955 48 D HN 0.356 nan 8.370 nan 0.000 0.465 49 L N 0.143 121.310 121.223 -0.093 0.000 2.102 49 L HA -0.037 4.303 4.340 -0.000 0.000 0.202 49 L C 2.026 178.821 176.870 -0.126 0.000 1.076 49 L CA 1.193 55.975 54.840 -0.098 0.000 0.761 49 L CB -0.286 41.719 42.059 -0.090 0.000 0.921 49 L HN -0.125 nan 8.230 nan 0.000 0.444 50 V N 0.244 120.060 119.914 -0.164 0.000 2.649 50 V HA 0.036 4.156 4.120 -0.000 0.000 0.248 50 V C 1.585 177.502 176.094 -0.294 0.000 1.054 50 V CA 1.073 63.259 62.300 -0.190 0.000 1.073 50 V CB -1.701 30.002 31.823 -0.200 0.000 0.699 50 V HN 0.569 nan 8.190 nan 0.000 0.463 51 K N 0.312 120.432 120.400 -0.466 0.000 3.278 51 K HA -0.030 4.290 4.320 -0.000 0.000 0.270 51 K C 0.313 176.352 176.600 -0.936 0.000 0.955 51 K CA 1.235 56.990 56.287 -0.886 0.000 0.723 51 K CB -2.227 30.026 32.500 -0.412 0.000 1.382 51 K HN 1.434 nan 8.250 nan 0.000 0.461 52 G N -0.998 107.300 108.800 -0.837 0.000 2.600 52 G HA2 0.710 4.670 3.960 -0.000 0.000 0.293 52 G HA3 0.710 4.670 3.960 -0.000 0.000 0.293 52 G C -3.264 171.490 174.900 -0.243 0.000 1.408 52 G CA -0.448 44.426 45.100 -0.376 0.000 0.782 52 G HN 0.191 nan 8.290 nan 0.000 0.482 53 P HA 0.229 nan 4.420 nan 0.000 0.258 53 P C -0.369 176.711 177.300 -0.367 0.000 1.172 53 P CA 0.100 63.100 63.100 -0.167 0.000 0.762 53 P CB 0.810 32.376 31.700 -0.224 0.000 0.764 54 V N 4.194 124.007 119.914 -0.169 0.000 2.349 54 V HA 0.174 4.294 4.120 -0.000 0.000 0.284 54 V C 0.258 176.301 176.094 -0.086 0.000 1.014 54 V CA -0.362 61.836 62.300 -0.171 0.000 0.826 54 V CB 1.453 33.209 31.823 -0.112 0.000 1.009 54 V HN 0.376 nan 8.190 nan 0.000 0.431 55 S N 3.848 119.494 115.700 -0.089 0.000 2.499 55 S HA 0.733 5.203 4.470 -0.000 0.000 0.275 55 S C 0.281 174.906 174.600 0.041 0.000 1.257 55 S CA -0.179 58.026 58.200 0.008 0.000 1.050 55 S CB 1.113 64.333 63.200 0.034 0.000 0.937 55 S HN 1.031 nan 8.310 nan 0.000 0.490 56 A N 3.231 126.095 122.820 0.075 0.000 2.393 56 A HA 0.641 4.961 4.320 -0.000 0.000 0.306 56 A C -0.520 177.177 177.584 0.187 0.000 1.050 56 A CA -0.768 51.351 52.037 0.137 0.000 0.724 56 A CB 1.088 20.118 19.000 0.051 0.000 1.248 56 A HN 0.723 nan 8.150 nan 0.000 0.424 57 E N 0.756 121.103 120.200 0.245 0.000 2.319 57 E HA 0.519 4.869 4.350 -0.000 0.000 0.268 57 E C 0.005 176.709 176.600 0.172 0.000 1.050 57 E CA -0.531 55.968 56.400 0.164 0.000 0.878 57 E CB 1.261 31.024 29.700 0.105 0.000 1.066 57 E HN 0.711 nan 8.360 nan 0.000 0.406 58 V N 1.401 121.378 119.914 0.104 0.000 2.863 58 V HA 0.196 4.316 4.120 -0.000 0.000 0.307 58 V C 1.023 177.131 176.094 0.024 0.000 1.061 58 V CA -0.547 61.799 62.300 0.077 0.000 1.024 58 V CB 1.328 33.184 31.823 0.056 0.000 1.049 58 V HN 0.664 nan 8.190 nan 0.000 0.471 59 V N 0.955 120.872 119.914 0.005 0.000 2.379 59 V HA -0.011 4.109 4.120 -0.000 0.000 0.243 59 V C 1.463 177.552 176.094 -0.008 0.000 1.035 59 V CA 1.420 63.706 62.300 -0.024 0.000 1.035 59 V CB -0.880 30.920 31.823 -0.037 0.000 0.673 59 V HN 1.062 nan 8.190 nan 0.000 0.457 60 S N 0.210 115.910 115.700 -0.000 0.000 2.593 60 S HA 0.465 4.935 4.470 -0.000 0.000 0.269 60 S C 0.364 174.970 174.600 0.010 0.000 1.334 60 S CA -0.328 57.873 58.200 0.001 0.000 1.015 60 S CB 1.362 64.559 63.200 -0.005 0.000 0.912 60 S HN 0.248 nan 8.310 nan 0.000 0.541 61 L N 0.094 121.325 121.223 0.014 0.000 2.781 61 L HA 0.230 4.570 4.340 -0.000 0.000 0.245 61 L C 0.431 177.324 176.870 0.039 0.000 1.118 61 L CA -0.147 54.707 54.840 0.024 0.000 0.918 61 L CB 0.005 42.075 42.059 0.019 0.000 1.246 61 L HN 0.775 nan 8.230 nan 0.000 0.526 62 D N -1.070 119.352 120.400 0.037 0.000 2.313 62 D HA -0.099 4.541 4.640 -0.000 0.000 0.247 62 D C 0.972 177.320 176.300 0.081 0.000 1.094 62 D CA -0.371 53.666 54.000 0.063 0.000 0.925 62 D CB 1.365 42.195 40.800 0.049 0.000 1.188 62 D HN 0.026 nan 8.370 nan 0.000 0.430 63 Y N 1.486 121.788 120.300 0.004 0.000 2.081 63 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 63 Y C 2.077 177.980 175.900 0.006 0.000 1.163 63 Y CA 2.311 60.414 58.100 0.004 0.000 1.135 63 Y CB -0.198 38.263 38.460 0.002 0.000 0.970 63 Y HN 0.570 nan 8.280 nan 0.000 0.498 64 E N -0.483 119.560 120.200 -0.262 0.000 2.051 64 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 64 E C 2.427 178.887 176.600 -0.233 0.000 0.991 64 E CA 1.130 57.316 56.400 -0.357 0.000 0.799 64 E CB -0.652 28.979 29.700 -0.115 0.000 0.748 64 E HN 0.667 nan 8.360 nan 0.000 0.449 65 G N 0.529 109.259 108.800 -0.116 0.000 2.418 65 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 65 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 65 G C 1.527 176.384 174.900 -0.072 0.000 1.158 65 G CA 0.648 45.705 45.100 -0.072 0.000 0.771 65 G HN 0.111 nan 8.290 nan 0.000 0.545 66 M N -0.006 119.550 119.600 -0.073 0.000 2.117 66 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 66 M C 2.693 178.949 176.300 -0.074 0.000 1.065 66 M CA 1.019 56.293 55.300 -0.043 0.000 1.114 66 M CB -0.237 32.362 32.600 -0.001 0.000 1.361 66 M HN 0.139 nan 8.290 nan 0.000 0.408 67 V N -0.179 119.631 119.914 -0.174 0.000 2.307 67 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 67 V C 2.305 178.330 176.094 -0.114 0.000 1.045 67 V CA 1.657 63.853 62.300 -0.173 0.000 1.024 67 V CB -0.775 30.841 31.823 -0.346 0.000 0.651 67 V HN 0.426 nan 8.190 nan 0.000 0.449 68 R N -0.024 120.402 120.500 -0.124 0.000 2.112 68 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 68 R C 2.347 178.625 176.300 -0.038 0.000 1.137 68 R CA 2.338 58.394 56.100 -0.074 0.000 0.944 68 R CB -0.339 29.922 30.300 -0.066 0.000 0.857 68 R HN 0.637 nan 8.270 nan 0.000 0.435 69 E N -0.423 119.761 120.200 -0.026 0.000 2.152 69 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 69 E C 1.945 178.554 176.600 0.016 0.000 0.983 69 E CA 0.835 57.238 56.400 0.006 0.000 0.818 69 E CB -0.037 29.675 29.700 0.020 0.000 0.758 69 E HN 0.365 nan 8.360 nan 0.000 0.467 70 A N 1.569 124.392 122.820 0.005 0.000 1.902 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 70 A C 2.053 179.639 177.584 0.004 0.000 1.181 70 A CA 1.340 53.385 52.037 0.013 0.000 0.623 70 A CB -0.378 18.627 19.000 0.009 0.000 0.818 70 A HN 0.073 nan 8.150 nan 0.000 0.443 71 R N -0.751 119.743 120.500 -0.010 0.000 2.096 71 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 71 R C 2.492 178.787 176.300 -0.008 0.000 1.127 71 R CA 1.685 57.778 56.100 -0.012 0.000 0.968 71 R CB -0.481 29.807 30.300 -0.020 0.000 0.861 71 R HN 0.710 nan 8.270 nan 0.000 0.440 72 E N 1.383 121.581 120.200 -0.004 0.000 2.047 72 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 72 E C 1.955 178.554 176.600 -0.001 0.000 0.987 72 E CA 1.078 57.478 56.400 0.000 0.000 0.799 72 E CB -0.706 28.999 29.700 0.009 0.000 0.752 72 E HN 0.303 nan 8.360 nan 0.000 0.449 73 L N -0.092 121.136 121.223 0.008 0.000 2.083 73 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 73 L C 3.146 180.006 176.870 -0.016 0.000 1.083 73 L CA 1.049 55.886 54.840 -0.004 0.000 0.752 73 L CB -0.472 41.599 42.059 0.020 0.000 0.899 73 L HN 0.439 nan 8.230 nan 0.000 0.433 74 A N 0.801 123.616 122.820 -0.007 0.000 1.978 74 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 74 A C 2.146 179.716 177.584 -0.023 0.000 1.170 74 A CA 1.753 53.783 52.037 -0.012 0.000 0.636 74 A CB -0.463 18.532 19.000 -0.008 0.000 0.810 74 A HN 0.599 nan 8.150 nan 0.000 0.448 75 Q N 0.053 119.839 119.800 -0.022 0.000 2.488 75 Q HA 0.122 4.462 4.340 -0.000 0.000 0.211 75 Q C 1.431 177.413 176.000 -0.030 0.000 0.967 75 Q CA 1.137 56.924 55.803 -0.026 0.000 0.926 75 Q CB -0.765 27.961 28.738 -0.021 0.000 0.992 75 Q HN 0.689 nan 8.270 nan 0.000 0.506 76 I N -0.536 120.014 120.570 -0.034 0.000 2.252 76 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 76 I C 0.805 176.904 176.117 -0.030 0.000 1.102 76 I CA 0.797 62.073 61.300 -0.039 0.000 1.385 76 I CB 0.125 38.088 38.000 -0.062 0.000 1.064 76 I HN 0.191 nan 8.210 nan 0.000 0.414 77 S N -1.143 114.539 115.700 -0.030 0.000 2.558 77 S HA 0.152 4.622 4.470 -0.000 0.000 0.277 77 S C 0.344 174.899 174.600 -0.076 0.000 1.143 77 S CA -0.696 57.487 58.200 -0.028 0.000 0.865 77 S CB 1.212 64.438 63.200 0.042 0.000 1.102 77 S HN 0.095 nan 8.310 nan 0.000 0.454 78 E N 1.661 121.745 120.200 -0.194 0.000 2.267 78 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 78 E C 0.433 176.852 176.600 -0.302 0.000 0.998 78 E CA 1.378 57.599 56.400 -0.299 0.000 0.830 78 E CB -0.107 29.312 29.700 -0.469 0.000 0.751 78 E HN 0.724 nan 8.360 nan 0.000 0.491 79 Y N -0.180 120.109 120.300 -0.018 0.000 2.523 79 Y HA 0.020 4.570 4.550 -0.000 0.000 0.279 79 Y C 1.061 176.944 175.900 -0.027 0.000 1.139 79 Y CA -0.146 57.940 58.100 -0.023 0.000 1.296 79 Y CB 0.099 38.533 38.460 -0.044 0.000 1.045 79 Y HN -0.271 nan 8.280 nan 0.000 0.538 80 V N 1.737 121.703 119.914 0.086 0.000 2.585 80 V HA 0.046 4.166 4.120 -0.000 0.000 0.296 80 V C 0.133 176.263 176.094 0.061 0.000 1.035 80 V CA -0.347 61.979 62.300 0.043 0.000 1.084 80 V CB 0.670 32.495 31.823 0.004 0.000 0.953 80 V HN -0.133 nan 8.190 nan 0.000 0.483 81 V N 6.137 126.095 119.914 0.073 0.000 2.495 81 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 81 V C -0.156 175.998 176.094 0.100 0.000 1.031 81 V CA -0.768 61.604 62.300 0.119 0.000 0.871 81 V CB 1.956 33.908 31.823 0.214 0.000 0.988 81 V HN 0.554 nan 8.190 nan 0.000 0.432 82 I N 3.680 124.309 120.570 0.098 0.000 2.325 82 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 82 I C 0.492 176.672 176.117 0.105 0.000 1.019 82 I CA -0.475 60.879 61.300 0.089 0.000 1.302 82 I CB 0.910 38.951 38.000 0.068 0.000 1.401 82 I HN 0.605 nan 8.210 nan 0.000 0.485 83 K N 6.317 126.782 120.400 0.108 0.000 2.383 83 K HA 0.372 4.692 4.320 -0.000 0.000 0.286 83 K C -0.642 176.009 176.600 0.085 0.000 1.051 83 K CA -0.163 56.188 56.287 0.107 0.000 0.974 83 K CB 0.730 33.299 32.500 0.115 0.000 0.968 83 K HN 0.386 nan 8.250 nan 0.000 0.475 84 I N 6.539 127.154 120.570 0.074 0.000 2.436 84 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 84 I C -2.198 173.940 176.117 0.036 0.000 1.010 84 I CA -3.003 58.330 61.300 0.055 0.000 1.098 84 I CB 1.395 39.429 38.000 0.056 0.000 1.266 84 I HN 0.436 nan 8.210 nan 0.000 0.434 85 P HA 0.122 nan 4.420 nan 0.000 0.275 85 P C -0.315 176.985 177.300 -0.001 0.000 1.228 85 P CA -0.637 62.463 63.100 0.001 0.000 0.786 85 P CB 0.807 32.512 31.700 0.008 0.000 0.927 86 M N 3.463 123.050 119.600 -0.021 0.000 2.685 86 M HA 0.194 4.674 4.480 -0.000 0.000 0.316 86 M C -0.301 176.000 176.300 0.003 0.000 1.523 86 M CA 0.569 55.862 55.300 -0.012 0.000 1.472 86 M CB -1.606 30.979 32.600 -0.025 0.000 1.525 86 M HN 0.422 nan 8.290 nan 0.000 0.471 87 T N 3.097 117.656 114.554 0.008 0.000 2.864 87 T HA 0.666 5.016 4.350 -0.000 0.000 0.299 87 T C -2.474 172.231 174.700 0.008 0.000 1.166 87 T CA -1.456 60.650 62.100 0.010 0.000 1.007 87 T CB 1.632 70.510 68.868 0.015 0.000 1.219 87 T HN 0.303 nan 8.240 nan 0.000 0.506 88 P HA -0.041 nan 4.420 nan 0.000 0.215 88 P C 0.767 178.063 177.300 -0.008 0.000 1.157 88 P CA 1.237 64.331 63.100 -0.010 0.000 0.874 88 P CB 0.027 31.718 31.700 -0.015 0.000 0.790 89 D N -1.009 119.401 120.400 0.017 0.000 2.117 89 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 89 D C 2.260 178.619 176.300 0.099 0.000 0.987 89 D CA 1.659 55.695 54.000 0.060 0.000 0.829 89 D CB -1.216 39.643 40.800 0.098 0.000 0.961 89 D HN 0.138 nan 8.370 nan 0.000 0.460 90 G N 0.880 109.720 108.800 0.068 0.000 2.440 90 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 90 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 90 G C 1.550 176.485 174.900 0.058 0.000 1.154 90 G CA 0.280 45.420 45.100 0.066 0.000 0.767 90 G HN 0.194 nan 8.290 nan 0.000 0.552 91 I N 1.830 122.416 120.570 0.028 0.000 2.353 91 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 91 I C 2.831 178.950 176.117 0.003 0.000 1.119 91 I CA 1.590 62.894 61.300 0.006 0.000 1.417 91 I CB -0.707 37.283 38.000 -0.017 0.000 1.078 91 I HN 0.423 nan 8.210 nan 0.000 0.421 92 K N 1.705 122.095 120.400 -0.017 0.000 2.097 92 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 92 K C 2.160 178.815 176.600 0.091 0.000 1.049 92 K CA 1.512 57.750 56.287 -0.082 0.000 0.933 92 K CB -0.540 31.762 32.500 -0.331 0.000 0.717 92 K HN 0.131 nan 8.250 nan 0.000 0.442 93 A N 1.686 124.658 122.820 0.253 0.000 1.933 93 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 93 A C 2.441 180.114 177.584 0.149 0.000 1.175 93 A CA 1.539 53.759 52.037 0.304 0.000 0.628 93 A CB -0.774 18.352 19.000 0.209 0.000 0.814 93 A HN 0.144 nan 8.150 nan 0.000 0.444 94 V N 0.451 120.418 119.914 0.089 0.000 2.343 94 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 94 V C 2.555 178.672 176.094 0.039 0.000 1.051 94 V CA 2.284 64.614 62.300 0.050 0.000 1.036 94 V CB -0.649 31.189 31.823 0.025 0.000 0.654 94 V HN 0.600 nan 8.190 nan 0.000 0.451 95 K N -0.125 120.295 120.400 0.033 0.000 2.020 95 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 95 K C 2.248 178.873 176.600 0.042 0.000 1.050 95 K CA 2.282 58.580 56.287 0.019 0.000 0.929 95 K CB -0.446 32.052 32.500 -0.004 0.000 0.714 95 K HN 0.491 nan 8.250 nan 0.000 0.443 96 T N 1.982 116.591 114.554 0.090 0.000 2.674 96 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 96 T C 1.901 176.639 174.700 0.065 0.000 1.039 96 T CA 1.386 63.551 62.100 0.109 0.000 1.150 96 T CB -0.105 68.900 68.868 0.228 0.000 0.864 96 T HN 0.173 nan 8.240 nan 0.000 0.427 97 L N 0.738 121.996 121.223 0.060 0.000 2.093 97 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 97 L C 2.853 179.735 176.870 0.020 0.000 1.085 97 L CA 0.799 55.659 54.840 0.033 0.000 0.755 97 L CB -0.606 41.473 42.059 0.032 0.000 0.904 97 L HN 0.221 nan 8.230 nan 0.000 0.435 98 S N 0.513 116.224 115.700 0.018 0.000 2.359 98 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 98 S C 2.234 176.836 174.600 0.004 0.000 1.035 98 S CA 1.365 59.568 58.200 0.004 0.000 1.018 98 S CB -0.408 62.790 63.200 -0.002 0.000 0.876 98 S HN 0.505 nan 8.310 nan 0.000 0.448 99 A N 1.305 124.131 122.820 0.010 0.000 2.019 99 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 99 A C 1.777 179.366 177.584 0.007 0.000 1.164 99 A CA 1.205 53.247 52.037 0.009 0.000 0.644 99 A CB -0.375 18.634 19.000 0.015 0.000 0.805 99 A HN 0.585 nan 8.150 nan 0.000 0.449 100 E N -1.437 118.769 120.200 0.009 0.000 2.465 100 E HA 0.288 4.638 4.350 -0.000 0.000 0.191 100 E C 0.997 177.596 176.600 -0.002 0.000 1.053 100 E CA 0.180 56.582 56.400 0.004 0.000 0.869 100 E CB -0.065 29.638 29.700 0.005 0.000 0.977 100 E HN 0.698 nan 8.360 nan 0.000 0.483 101 G N 1.928 110.726 108.800 -0.003 0.000 2.153 101 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.252 101 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.252 101 G C 0.200 175.095 174.900 -0.008 0.000 0.994 101 G CA -0.015 45.080 45.100 -0.008 0.000 0.698 101 G HN 0.277 nan 8.290 nan 0.000 0.521 102 I N 0.715 121.284 120.570 -0.002 0.000 2.331 102 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 102 I C 0.715 176.838 176.117 0.010 0.000 0.998 102 I CA -0.562 60.740 61.300 0.003 0.000 1.267 102 I CB 1.102 39.106 38.000 0.007 0.000 1.386 102 I HN -0.018 nan 8.210 nan 0.000 0.476 103 K N 4.458 124.868 120.400 0.017 0.000 2.270 103 K HA 0.351 4.671 4.320 -0.000 0.000 0.276 103 K C -0.056 176.579 176.600 0.058 0.000 1.023 103 K CA -0.259 56.041 56.287 0.023 0.000 0.955 103 K CB 1.016 33.540 32.500 0.040 0.000 0.975 103 K HN 0.652 nan 8.250 nan 0.000 0.471 104 T N -0.751 113.837 114.554 0.057 0.000 2.893 104 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 104 T C -0.792 174.006 174.700 0.164 0.000 1.028 104 T CA -1.056 61.100 62.100 0.093 0.000 0.995 104 T CB 1.458 70.360 68.868 0.057 0.000 1.051 104 T HN 0.391 nan 8.240 nan 0.000 0.470 105 N N 1.810 120.623 118.700 0.188 0.000 2.576 105 N HA 0.354 5.094 4.740 -0.000 0.000 0.269 105 N C -1.195 174.402 175.510 0.146 0.000 1.058 105 N CA -0.581 52.611 53.050 0.238 0.000 0.860 105 N CB 1.340 39.981 38.487 0.256 0.000 1.249 105 N HN 0.603 nan 8.380 nan 0.000 0.525 106 V N 2.493 122.478 119.914 0.118 0.000 2.455 106 V HA 0.317 4.437 4.120 -0.000 0.000 0.273 106 V C 0.988 177.100 176.094 0.031 0.000 1.045 106 V CA -0.034 62.301 62.300 0.060 0.000 0.976 106 V CB 0.715 32.560 31.823 0.038 0.000 0.993 106 V HN 0.614 nan 8.190 nan 0.000 0.475 107 T N 4.296 118.844 114.554 -0.009 0.000 2.905 107 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 107 T C 0.158 174.692 174.700 -0.276 0.000 1.031 107 T CA -0.577 61.474 62.100 -0.082 0.000 1.002 107 T CB 0.643 69.528 68.868 0.030 0.000 1.200 107 T HN 0.621 nan 8.240 nan 0.000 0.560 108 L N 0.626 121.418 121.223 -0.718 0.000 3.597 108 L HA -0.112 4.228 4.340 -0.000 0.000 0.440 108 L C -0.507 176.040 176.870 -0.538 0.000 1.277 108 L CA -0.220 54.133 54.840 -0.812 0.000 0.852 108 L CB -1.750 40.146 42.059 -0.273 0.000 1.708 108 L HN 0.248 nan 8.230 nan 0.000 0.885 109 V N 0.570 120.058 119.914 -0.710 0.000 2.370 109 V HA 0.293 4.413 4.120 -0.000 0.000 0.279 109 V C 0.558 176.308 176.094 -0.574 0.000 1.029 109 V CA 0.226 62.293 62.300 -0.389 0.000 0.870 109 V CB 1.283 32.977 31.823 -0.215 0.000 0.984 109 V HN 0.289 nan 8.190 nan 0.000 0.451 110 F N 2.243 122.158 119.950 -0.058 0.000 2.781 110 F HA 0.297 4.824 4.527 -0.000 0.000 0.322 110 F C 0.922 176.718 175.800 -0.006 0.000 1.108 110 F CA -0.076 57.913 58.000 -0.018 0.000 1.179 110 F CB 0.910 39.895 39.000 -0.024 0.000 1.072 110 F HN 0.527 nan 8.300 nan 0.000 0.545 111 S N -0.466 115.302 115.700 0.113 0.000 2.541 111 S HA 0.437 4.907 4.470 -0.000 0.000 0.271 111 S C -2.365 172.262 174.600 0.045 0.000 1.133 111 S CA -1.290 56.958 58.200 0.080 0.000 0.876 111 S CB 2.181 65.430 63.200 0.082 0.000 1.105 111 S HN -0.191 nan 8.310 nan 0.000 0.470 112 P HA -0.060 nan 4.420 nan 0.000 0.218 112 P C 1.511 178.857 177.300 0.077 0.000 1.148 112 P CA 1.772 64.908 63.100 0.059 0.000 0.822 112 P CB -0.269 31.475 31.700 0.072 0.000 0.784 113 A N 0.400 123.258 122.820 0.064 0.000 1.902 113 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 113 A C 2.415 180.021 177.584 0.038 0.000 1.181 113 A CA 1.603 53.672 52.037 0.054 0.000 0.623 113 A CB -1.390 17.636 19.000 0.043 0.000 0.818 113 A HN 0.185 nan 8.150 nan 0.000 0.443 114 Q N -0.707 119.113 119.800 0.033 0.000 2.061 114 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 114 Q C 2.425 178.434 176.000 0.015 0.000 0.984 114 Q CA 1.511 57.324 55.803 0.018 0.000 0.846 114 Q CB -0.413 28.336 28.738 0.018 0.000 0.902 114 Q HN 0.689 nan 8.270 nan 0.000 0.421 115 A N 1.280 124.119 122.820 0.031 0.000 1.972 115 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 115 A C 2.079 179.743 177.584 0.134 0.000 1.169 115 A CA 1.366 53.445 52.037 0.070 0.000 0.635 115 A CB -0.805 18.207 19.000 0.019 0.000 0.810 115 A HN 0.578 nan 8.150 nan 0.000 0.446 116 I N -1.942 118.679 120.570 0.084 0.000 2.252 116 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 116 I C 2.018 178.020 176.117 -0.192 0.000 1.102 116 I CA 1.397 62.669 61.300 -0.048 0.000 1.385 116 I CB -0.258 37.770 38.000 0.046 0.000 1.064 116 I HN 0.238 nan 8.210 nan 0.000 0.414 117 L N 1.413 122.580 121.223 -0.093 0.000 2.046 117 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 117 L C 3.103 179.903 176.870 -0.116 0.000 1.077 117 L CA 1.368 56.149 54.840 -0.099 0.000 0.747 117 L CB -1.096 40.933 42.059 -0.050 0.000 0.896 117 L HN 0.414 nan 8.230 nan 0.000 0.432 118 A N 0.362 123.134 122.820 -0.080 0.000 1.883 118 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 118 A C 2.561 180.068 177.584 -0.127 0.000 1.186 118 A CA 1.940 53.942 52.037 -0.059 0.000 0.624 118 A CB -0.703 18.300 19.000 0.005 0.000 0.822 118 A HN 0.407 nan 8.150 nan 0.000 0.444 119 A N -0.488 122.177 122.820 -0.259 0.000 1.902 119 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 119 A C 2.125 179.402 177.584 -0.513 0.000 1.181 119 A CA 1.690 53.410 52.037 -0.528 0.000 0.623 119 A CB -0.402 17.814 19.000 -1.307 0.000 0.818 119 A HN 0.487 nan 8.150 nan 0.000 0.443 120 K N -0.377 119.723 120.400 -0.499 0.000 2.147 120 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 120 K C 2.110 178.621 176.600 -0.148 0.000 1.049 120 K CA 1.091 57.210 56.287 -0.281 0.000 0.936 120 K CB -0.285 32.087 32.500 -0.214 0.000 0.722 120 K HN 0.452 nan 8.250 nan 0.000 0.446 121 A N 0.358 123.100 122.820 -0.130 0.000 2.119 121 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 121 A C 1.352 178.901 177.584 -0.059 0.000 1.153 121 A CA 1.282 53.274 52.037 -0.075 0.000 0.692 121 A CB -0.185 18.782 19.000 -0.055 0.000 0.799 121 A HN 0.434 nan 8.150 nan 0.000 0.458 122 G N -2.176 106.576 108.800 -0.080 0.000 2.135 122 G HA2 0.209 4.169 3.960 -0.000 0.000 0.183 122 G HA3 0.209 4.169 3.960 -0.000 0.000 0.183 122 G C 0.294 175.165 174.900 -0.048 0.000 1.004 122 G CA 0.083 45.149 45.100 -0.057 0.000 0.677 122 G HN 1.495 nan 8.290 nan 0.000 0.512 123 A N -0.075 122.717 122.820 -0.047 0.000 2.531 123 A HA 0.591 4.911 4.320 -0.000 0.000 0.236 123 A C 1.632 179.185 177.584 -0.051 0.000 1.062 123 A CA 1.575 53.601 52.037 -0.019 0.000 0.760 123 A CB 0.248 19.257 19.000 0.016 0.000 0.995 123 A HN 0.819 nan 8.150 nan 0.000 0.501 124 T N 1.086 115.582 114.554 -0.098 0.000 2.812 124 T HA 0.071 4.421 4.350 -0.000 0.000 0.264 124 T C -0.124 174.301 174.700 -0.458 0.000 1.042 124 T CA 1.597 63.508 62.100 -0.316 0.000 1.140 124 T CB -0.278 68.345 68.868 -0.408 0.000 0.870 124 T HN 0.580 nan 8.240 nan 0.000 0.445 125 Y N -0.868 119.495 120.300 0.104 0.000 2.545 125 Y HA 0.682 5.232 4.550 -0.000 0.000 0.348 125 Y C -0.466 175.492 175.900 0.096 0.000 1.002 125 Y CA -1.683 56.486 58.100 0.116 0.000 1.039 125 Y CB 1.597 40.138 38.460 0.135 0.000 1.271 125 Y HN -0.194 nan 8.280 nan 0.000 0.467 126 V N 1.260 121.328 119.914 0.258 0.000 2.656 126 V HA 0.662 4.782 4.120 -0.000 0.000 0.307 126 V C -1.034 175.107 176.094 0.078 0.000 1.051 126 V CA -0.415 61.964 62.300 0.130 0.000 0.893 126 V CB 2.031 33.910 31.823 0.093 0.000 0.999 126 V HN 0.783 nan 8.190 nan 0.000 0.426 127 S N 7.876 123.611 115.700 0.057 0.000 2.532 127 S HA 0.481 4.951 4.470 -0.000 0.000 0.256 127 S C -2.799 171.837 174.600 0.061 0.000 1.298 127 S CA -0.929 57.319 58.200 0.080 0.000 1.166 127 S CB 1.237 64.547 63.200 0.183 0.000 1.022 127 S HN 0.681 nan 8.310 nan 0.000 0.480 128 P HA 0.249 nan 4.420 nan 0.000 0.276 128 P C -0.798 176.524 177.300 0.036 0.000 1.230 128 P CA -0.411 62.641 63.100 -0.081 0.000 0.776 128 P CB 0.227 31.858 31.700 -0.115 0.000 0.888 129 F N 3.202 122.859 119.950 -0.488 0.000 2.406 129 F HA 0.074 4.600 4.527 -0.000 0.000 0.358 129 F C 1.449 177.144 175.800 -0.174 0.000 1.161 129 F CA -0.496 57.282 58.000 -0.371 0.000 1.185 129 F CB -0.317 38.333 39.000 -0.584 0.000 1.421 129 F HN 0.079 nan 8.300 nan 0.000 0.576 130 V N 2.980 122.837 119.914 -0.096 0.000 2.229 130 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 130 V C 2.418 178.465 176.094 -0.078 0.000 1.042 130 V CA 2.316 64.516 62.300 -0.166 0.000 1.000 130 V CB -1.107 30.448 31.823 -0.447 0.000 0.637 130 V HN 0.813 nan 8.190 nan 0.000 0.446 131 G N -0.414 108.341 108.800 -0.074 0.000 2.442 131 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 131 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 131 G C 1.759 176.756 174.900 0.160 0.000 1.141 131 G CA 0.719 45.902 45.100 0.139 0.000 0.763 131 G HN 0.438 nan 8.290 nan 0.000 0.554 132 R N -0.877 119.744 120.500 0.201 0.000 2.090 132 R HA 0.135 4.475 4.340 -0.000 0.000 0.228 132 R C 2.628 179.075 176.300 0.245 0.000 1.110 132 R CA 0.864 57.127 56.100 0.272 0.000 0.973 132 R CB -0.231 30.361 30.300 0.486 0.000 0.869 132 R HN 0.261 nan 8.270 nan 0.000 0.440 133 M N 0.636 120.406 119.600 0.283 0.000 2.132 133 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 133 M C 1.266 177.647 176.300 0.134 0.000 1.065 133 M CA 1.499 56.922 55.300 0.206 0.000 1.122 133 M CB -0.603 32.126 32.600 0.215 0.000 1.365 133 M HN -0.002 nan 8.290 nan 0.000 0.411 134 D N 0.919 121.401 120.400 0.136 0.000 2.133 134 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 134 D C 1.343 177.711 176.300 0.114 0.000 0.997 134 D CA 1.372 55.454 54.000 0.137 0.000 0.840 134 D CB -0.267 40.657 40.800 0.208 0.000 0.947 134 D HN 0.305 nan 8.370 nan 0.000 0.452 135 D N -0.813 119.655 120.400 0.114 0.000 2.312 135 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 135 D C 1.509 177.846 176.300 0.061 0.000 0.964 135 D CA 0.131 54.182 54.000 0.085 0.000 0.877 135 D CB 0.034 40.886 40.800 0.086 0.000 0.924 135 D HN 0.118 nan 8.370 nan 0.000 0.515 136 L N 0.114 121.374 121.223 0.060 0.000 2.599 136 L HA 0.081 4.421 4.340 -0.000 0.000 0.230 136 L C 0.676 177.569 176.870 0.039 0.000 1.141 136 L CA 0.460 55.323 54.840 0.038 0.000 0.877 136 L CB -0.527 41.548 42.059 0.027 0.000 1.009 136 L HN -0.137 nan 8.230 nan 0.000 0.447 137 S N -0.903 114.828 115.700 0.051 0.000 3.476 137 S HA -0.275 4.195 4.470 -0.000 0.000 0.309 137 S C 0.990 175.617 174.600 0.045 0.000 1.222 137 S CA 1.117 59.346 58.200 0.047 0.000 0.922 137 S CB -2.132 61.088 63.200 0.035 0.000 1.023 137 S HN 0.713 nan 8.310 nan 0.000 0.591 138 N N 1.304 120.035 118.700 0.052 0.000 2.235 138 N HA 0.148 4.888 4.740 -0.000 0.000 0.209 138 N C -0.740 174.805 175.510 0.057 0.000 1.122 138 N CA -0.034 53.046 53.050 0.050 0.000 0.845 138 N CB 0.373 38.888 38.487 0.047 0.000 1.004 138 N HN 0.370 nan 8.380 nan 0.000 0.499 139 D N -0.034 120.405 120.400 0.065 0.000 4.465 139 D HA -0.108 4.532 4.640 -0.000 0.000 0.244 139 D C 0.958 177.293 176.300 0.059 0.000 1.062 139 D CA 0.520 54.558 54.000 0.064 0.000 1.227 139 D CB -0.863 39.968 40.800 0.051 0.000 0.829 139 D HN 0.435 nan 8.370 nan 0.000 0.402 140 G N 2.462 111.298 108.800 0.060 0.000 2.421 140 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 140 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 140 G C 1.589 176.474 174.900 -0.024 0.000 1.143 140 G CA 0.631 45.747 45.100 0.027 0.000 0.784 140 G HN 0.456 nan 8.290 nan 0.000 0.541 141 M N 0.537 120.126 119.600 -0.019 0.000 2.254 141 M HA 0.050 4.530 4.480 -0.000 0.000 0.265 141 M C 2.459 178.753 176.300 -0.010 0.000 1.066 141 M CA 1.060 56.342 55.300 -0.031 0.000 1.123 141 M CB -0.647 31.959 32.600 0.011 0.000 1.388 141 M HN 0.436 nan 8.290 nan 0.000 0.425 142 R N 1.406 121.913 120.500 0.011 0.000 2.075 142 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 142 R C 2.161 178.467 176.300 0.011 0.000 1.126 142 R CA 1.896 58.005 56.100 0.015 0.000 0.963 142 R CB -0.670 29.645 30.300 0.025 0.000 0.858 142 R HN 0.407 nan 8.270 nan 0.000 0.435 143 M N -0.054 119.554 119.600 0.014 0.000 2.175 143 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 143 M C 1.964 178.254 176.300 -0.016 0.000 1.063 143 M CA 1.565 56.873 55.300 0.013 0.000 1.119 143 M CB -0.412 32.208 32.600 0.034 0.000 1.377 143 M HN 0.235 nan 8.290 nan 0.000 0.415 144 L N 1.225 122.425 121.223 -0.039 0.000 2.017 144 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 144 L C 2.505 179.342 176.870 -0.056 0.000 1.073 144 L CA 2.376 57.174 54.840 -0.070 0.000 0.745 144 L CB -1.219 40.786 42.059 -0.090 0.000 0.894 144 L HN 0.464 nan 8.230 nan 0.000 0.432 145 G N -1.338 107.443 108.800 -0.032 0.000 2.442 145 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 145 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 145 G C 1.460 176.358 174.900 -0.003 0.000 1.141 145 G CA 0.901 45.991 45.100 -0.016 0.000 0.763 145 G HN 0.531 nan 8.290 nan 0.000 0.554 146 E N -0.195 120.008 120.200 0.005 0.000 2.106 146 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 146 E C 2.490 179.113 176.600 0.038 0.000 0.984 146 E CA 0.456 56.873 56.400 0.028 0.000 0.806 146 E CB -0.092 29.630 29.700 0.036 0.000 0.750 146 E HN 0.509 nan 8.360 nan 0.000 0.458 147 I N 0.381 120.944 120.570 -0.011 0.000 2.286 147 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 147 I C 2.281 178.349 176.117 -0.080 0.000 1.104 147 I CA 0.598 61.857 61.300 -0.068 0.000 1.397 147 I CB -0.154 37.722 38.000 -0.207 0.000 1.072 147 I HN -0.014 nan 8.210 nan 0.000 0.417 148 V N 0.922 120.792 119.914 -0.073 0.000 2.332 148 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 148 V C 2.553 178.693 176.094 0.078 0.000 1.055 148 V CA 2.247 64.542 62.300 -0.008 0.000 1.038 148 V CB -0.634 31.177 31.823 -0.020 0.000 0.651 148 V HN 0.432 nan 8.190 nan 0.000 0.450 149 E N 0.503 120.738 120.200 0.059 0.000 2.058 149 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 149 E C 1.947 178.601 176.600 0.090 0.000 0.997 149 E CA 1.795 58.228 56.400 0.055 0.000 0.801 149 E CB -0.388 29.333 29.700 0.036 0.000 0.746 149 E HN 0.600 nan 8.360 nan 0.000 0.450 150 I N -0.334 120.342 120.570 0.177 0.000 2.252 150 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 150 I C 1.809 178.171 176.117 0.408 0.000 1.102 150 I CA 0.932 62.405 61.300 0.287 0.000 1.385 150 I CB -0.285 37.965 38.000 0.415 0.000 1.064 150 I HN 0.184 nan 8.210 nan 0.000 0.414 151 Y N 1.307 121.738 120.300 0.218 0.000 2.224 151 Y HA -0.203 4.347 4.550 -0.000 0.000 0.289 151 Y C 2.490 178.430 175.900 0.066 0.000 1.146 151 Y CA 1.019 59.271 58.100 0.252 0.000 1.182 151 Y CB -0.796 37.805 38.460 0.235 0.000 0.983 151 Y HN 0.256 nan 8.280 nan 0.000 0.524 152 N N 0.054 118.856 118.700 0.169 0.000 2.244 152 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 152 N C 1.363 176.817 175.510 -0.094 0.000 1.016 152 N CA 0.935 54.005 53.050 0.033 0.000 0.866 152 N CB -0.436 38.066 38.487 0.024 0.000 0.980 152 N HN 0.359 nan 8.380 nan 0.000 0.430 153 N N 0.260 118.849 118.700 -0.184 0.000 2.166 153 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 153 N C 0.779 175.921 175.510 -0.612 0.000 1.019 153 N CA 1.074 53.855 53.050 -0.448 0.000 0.856 153 N CB -0.200 37.880 38.487 -0.679 0.000 0.993 153 N HN 0.402 nan 8.380 nan 0.000 0.426 154 Y N -1.183 118.928 120.300 -0.315 0.000 2.445 154 Y HA 0.355 4.905 4.550 -0.000 0.000 0.247 154 Y C 1.409 176.967 175.900 -0.571 0.000 1.129 154 Y CA -0.230 57.528 58.100 -0.571 0.000 1.251 154 Y CB 0.077 37.856 38.460 -1.136 0.000 1.176 154 Y HN -0.020 nan 8.280 nan 0.000 0.522 155 G N 1.016 109.665 108.800 -0.251 0.000 2.356 155 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.296 155 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.296 155 G C -0.206 174.617 174.900 -0.129 0.000 1.022 155 G CA -0.190 44.830 45.100 -0.134 0.000 0.961 155 G HN 0.136 nan 8.290 nan 0.000 0.510 156 F N 0.294 120.177 119.950 -0.111 0.000 2.629 156 F HA 0.141 4.668 4.527 -0.000 0.000 0.377 156 F C 1.850 177.568 175.800 -0.136 0.000 1.101 156 F CA 0.024 57.888 58.000 -0.227 0.000 1.301 156 F CB 0.609 39.239 39.000 -0.617 0.000 1.062 156 F HN 0.227 nan 8.300 nan 0.000 0.583 157 E N 0.611 120.877 120.200 0.111 0.000 2.274 157 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 157 E C 0.640 177.275 176.600 0.058 0.000 0.996 157 E CA 0.492 56.930 56.400 0.063 0.000 0.840 157 E CB -0.594 29.126 29.700 0.034 0.000 0.772 157 E HN 0.523 nan 8.360 nan 0.000 0.491 158 T N 2.768 117.353 114.554 0.053 0.000 2.908 158 T HA 0.012 4.362 4.350 -0.000 0.000 0.301 158 T C 0.330 175.197 174.700 0.279 0.000 1.019 158 T CA 0.520 62.682 62.100 0.105 0.000 1.152 158 T CB 0.730 69.653 68.868 0.092 0.000 0.966 158 T HN 0.011 nan 8.240 nan 0.000 0.540 159 E N 2.167 122.509 120.200 0.237 0.000 2.204 159 E HA 0.353 4.703 4.350 -0.000 0.000 0.276 159 E C -0.225 176.564 176.600 0.316 0.000 0.974 159 E CA -0.599 55.985 56.400 0.306 0.000 0.815 159 E CB 1.629 31.534 29.700 0.341 0.000 1.119 159 E HN 0.520 nan 8.360 nan 0.000 0.393 160 I N 3.679 124.349 120.570 0.168 0.000 2.342 160 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 160 I C 0.021 176.125 176.117 -0.021 0.000 1.010 160 I CA -0.317 60.993 61.300 0.017 0.000 1.308 160 I CB 0.630 38.551 38.000 -0.130 0.000 1.400 160 I HN 0.304 nan 8.210 nan 0.000 0.488 161 I N 6.454 127.002 120.570 -0.035 0.000 2.307 161 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 161 I C 0.673 176.725 176.117 -0.108 0.000 1.054 161 I CA -0.486 60.740 61.300 -0.124 0.000 1.218 161 I CB 1.150 39.082 38.000 -0.114 0.000 1.398 161 I HN 0.643 nan 8.210 nan 0.000 0.475 162 A N 5.732 128.469 122.820 -0.138 0.000 2.526 162 A HA 0.504 4.824 4.320 -0.000 0.000 0.267 162 A C 0.479 177.970 177.584 -0.155 0.000 1.095 162 A CA 0.230 52.180 52.037 -0.145 0.000 0.775 162 A CB -0.199 18.709 19.000 -0.154 0.000 1.036 162 A HN 0.812 nan 8.150 nan 0.000 0.510 163 A N 2.260 124.980 122.820 -0.167 0.000 2.347 163 A HA 0.793 5.113 4.320 -0.000 0.000 0.301 163 A C 0.919 178.263 177.584 -0.399 0.000 1.163 163 A CA 0.121 52.002 52.037 -0.260 0.000 0.860 163 A CB 0.635 19.491 19.000 -0.241 0.000 1.367 163 A HN 2.149 nan 8.150 nan 0.000 0.461 164 S N -0.869 114.494 115.700 -0.561 0.000 3.614 164 S HA -0.114 4.356 4.470 -0.000 0.000 0.360 164 S C 0.022 174.503 174.600 -0.197 0.000 1.023 164 S CA 0.399 58.332 58.200 -0.444 0.000 1.114 164 S CB -1.640 61.251 63.200 -0.516 0.000 0.907 164 S HN 0.555 nan 8.310 nan 0.000 0.470 165 I N 2.301 122.789 120.570 -0.138 0.000 2.371 165 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 165 I C 1.513 177.648 176.117 0.030 0.000 1.028 165 I CA 0.026 61.333 61.300 0.012 0.000 1.345 165 I CB 1.057 39.031 38.000 -0.042 0.000 1.407 165 I HN 0.352 nan 8.210 nan 0.000 0.501 166 R N 4.510 125.026 120.500 0.025 0.000 2.369 166 R HA 0.170 4.510 4.340 -0.000 0.000 0.210 166 R C -0.184 176.050 176.300 -0.110 0.000 0.881 166 R CA 0.175 56.225 56.100 -0.085 0.000 1.031 166 R CB 0.295 30.557 30.300 -0.063 0.000 1.184 166 R HN 0.855 nan 8.270 nan 0.000 0.581 167 H N -3.911 115.075 119.070 -0.140 0.000 2.967 167 H HA 0.351 4.907 4.556 0.000 0.000 0.318 167 H C -2.689 172.582 175.328 -0.095 0.000 1.375 167 H CA -1.724 54.241 56.048 -0.138 0.000 1.132 167 H CB 0.766 30.411 29.762 -0.196 0.000 1.848 167 H HN -0.365 nan 8.280 nan 0.000 0.524 168 P HA -0.174 nan 4.420 nan 0.000 0.216 168 P C 1.453 178.821 177.300 0.113 0.000 1.150 168 P CA 1.555 64.701 63.100 0.077 0.000 0.843 168 P CB 0.141 31.868 31.700 0.045 0.000 0.787 169 M N -2.124 117.625 119.600 0.248 0.000 2.229 169 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 169 M C 2.020 178.436 176.300 0.193 0.000 1.063 169 M CA 1.623 57.043 55.300 0.199 0.000 1.114 169 M CB -1.849 30.864 32.600 0.188 0.000 1.387 169 M HN 0.207 nan 8.290 nan 0.000 0.420 170 H N -0.857 118.203 119.070 -0.017 0.000 2.319 170 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 170 H C 2.141 177.415 175.328 -0.090 0.000 1.092 170 H CA 1.353 57.311 56.048 -0.149 0.000 1.302 170 H CB 0.262 29.808 29.762 -0.359 0.000 1.373 170 H HN 0.124 nan 8.280 nan 0.000 0.497 171 V N 0.166 120.114 119.914 0.056 0.000 2.295 171 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 171 V C 2.454 178.547 176.094 -0.002 0.000 1.049 171 V CA 1.390 63.690 62.300 -0.000 0.000 1.024 171 V CB -0.380 31.432 31.823 -0.019 0.000 0.648 171 V HN 0.240 nan 8.190 nan 0.000 0.447 172 V N -0.233 119.692 119.914 0.017 0.000 2.358 172 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 172 V C 2.458 178.560 176.094 0.014 0.000 1.047 172 V CA 1.907 64.213 62.300 0.010 0.000 1.035 172 V CB -0.574 31.259 31.823 0.018 0.000 0.658 172 V HN 0.602 nan 8.190 nan 0.000 0.452 173 E N 0.198 120.418 120.200 0.035 0.000 2.072 173 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 173 E C 2.354 178.955 176.600 0.001 0.000 0.985 173 E CA 1.284 57.701 56.400 0.028 0.000 0.801 173 E CB -0.290 29.442 29.700 0.054 0.000 0.750 173 E HN 0.590 nan 8.360 nan 0.000 0.452 174 A N 1.581 124.393 122.820 -0.013 0.000 1.902 174 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 174 A C 2.396 179.960 177.584 -0.035 0.000 1.181 174 A CA 1.751 53.764 52.037 -0.041 0.000 0.623 174 A CB -0.578 18.383 19.000 -0.065 0.000 0.818 174 A HN 0.293 nan 8.150 nan 0.000 0.443 175 A N -0.393 122.410 122.820 -0.028 0.000 1.902 175 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 175 A C 2.143 179.718 177.584 -0.016 0.000 1.181 175 A CA 1.469 53.491 52.037 -0.026 0.000 0.623 175 A CB -0.584 18.399 19.000 -0.027 0.000 0.818 175 A HN 0.466 nan 8.150 nan 0.000 0.443 176 L N -0.552 120.664 121.223 -0.011 0.000 2.131 176 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 176 L C 2.775 179.642 176.870 -0.006 0.000 1.092 176 L CA 1.716 56.553 54.840 -0.006 0.000 0.759 176 L CB -0.416 41.643 42.059 -0.000 0.000 0.903 176 L HN 0.710 nan 8.230 nan 0.000 0.435 177 M N -1.821 117.773 119.600 -0.009 0.000 2.556 177 M HA 0.337 4.817 4.480 -0.000 0.000 0.245 177 M C 1.120 177.415 176.300 -0.007 0.000 1.128 177 M CA 0.975 56.270 55.300 -0.008 0.000 1.069 177 M CB 0.194 32.786 32.600 -0.012 0.000 1.469 177 M HN 0.076 nan 8.290 nan 0.000 0.494 178 G N 2.131 110.925 108.800 -0.010 0.000 2.248 178 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.263 178 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.263 178 G C -0.128 174.769 174.900 -0.005 0.000 1.082 178 G CA -0.012 45.086 45.100 -0.003 0.000 0.863 178 G HN 0.681 nan 8.290 nan 0.000 0.495 179 V N -1.950 117.948 119.914 -0.026 0.000 2.999 179 V HA 0.274 4.394 4.120 -0.000 0.000 0.307 179 V C 1.463 177.537 176.094 -0.032 0.000 1.084 179 V CA 0.388 62.665 62.300 -0.039 0.000 1.155 179 V CB 0.733 32.510 31.823 -0.076 0.000 0.975 179 V HN 0.222 nan 8.190 nan 0.000 0.490 180 D N 1.515 121.902 120.400 -0.021 0.000 2.123 180 D HA 0.106 4.746 4.640 -0.000 0.000 0.200 180 D C 0.506 176.747 176.300 -0.098 0.000 0.976 180 D CA 1.733 55.727 54.000 -0.009 0.000 0.831 180 D CB 0.295 41.129 40.800 0.057 0.000 0.974 180 D HN 0.576 nan 8.370 nan 0.000 0.469 181 I N 0.284 120.750 120.570 -0.175 0.000 2.692 181 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 181 I C -0.915 175.020 176.117 -0.304 0.000 1.200 181 I CA -1.101 59.986 61.300 -0.355 0.000 1.036 181 I CB 3.390 41.005 38.000 -0.643 0.000 1.258 181 I HN -0.305 nan 8.210 nan 0.000 0.421 182 V N 3.636 123.375 119.914 -0.293 0.000 2.448 182 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 182 V C -0.620 175.358 176.094 -0.193 0.000 1.025 182 V CA 0.085 62.263 62.300 -0.203 0.000 0.859 182 V CB 1.836 33.581 31.823 -0.129 0.000 0.988 182 V HN 0.847 nan 8.190 nan 0.000 0.431 183 T N 8.883 123.356 114.554 -0.136 0.000 2.794 183 T HA 0.746 5.096 4.350 -0.000 0.000 0.280 183 T C -0.455 174.232 174.700 -0.021 0.000 0.987 183 T CA -0.532 61.554 62.100 -0.022 0.000 0.993 183 T CB 0.549 69.448 68.868 0.052 0.000 0.939 183 T HN 0.980 nan 8.240 nan 0.000 0.449 184 M N 4.008 123.625 119.600 0.029 0.000 2.575 184 M HA 0.643 5.123 4.480 -0.000 0.000 0.284 184 M C -2.971 173.370 176.300 0.068 0.000 1.253 184 M CA -2.564 52.750 55.300 0.024 0.000 0.861 184 M CB 1.766 34.376 32.600 0.018 0.000 1.733 184 M HN 0.201 nan 8.290 nan 0.000 0.462 185 P HA 0.077 nan 4.420 nan 0.000 0.269 185 P C 0.057 177.458 177.300 0.168 0.000 1.215 185 P CA -0.143 63.025 63.100 0.113 0.000 0.780 185 P CB 0.393 32.143 31.700 0.084 0.000 0.898 186 F N 2.795 122.792 119.950 0.077 0.000 2.126 186 F HA -0.222 4.305 4.527 0.000 0.000 0.299 186 F C 2.207 178.077 175.800 0.117 0.000 1.096 186 F CA 2.175 60.245 58.000 0.116 0.000 1.255 186 F CB -0.905 38.157 39.000 0.104 0.000 0.997 186 F HN 0.358 nan 8.300 nan 0.000 0.479 187 A N -0.332 122.563 122.820 0.124 0.000 1.940 187 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 187 A C 2.291 179.854 177.584 -0.035 0.000 1.176 187 A CA 2.101 54.155 52.037 0.028 0.000 0.631 187 A CB -1.369 17.681 19.000 0.083 0.000 0.814 187 A HN 0.282 nan 8.150 nan 0.000 0.446 188 V N -0.335 119.573 119.914 -0.009 0.000 2.379 188 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 188 V C 2.442 178.508 176.094 -0.046 0.000 1.044 188 V CA 1.712 64.002 62.300 -0.015 0.000 1.036 188 V CB -0.852 30.971 31.823 -0.000 0.000 0.664 188 V HN 0.593 nan 8.190 nan 0.000 0.453 189 L N 0.565 121.748 121.223 -0.067 0.000 2.042 189 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 189 L C 2.335 179.176 176.870 -0.048 0.000 1.076 189 L CA 1.955 56.757 54.840 -0.063 0.000 0.749 189 L CB -0.962 41.094 42.059 -0.004 0.000 0.893 189 L HN 0.373 nan 8.230 nan 0.000 0.432 190 E N -0.394 119.672 120.200 -0.224 0.000 2.097 190 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 190 E C 2.153 178.750 176.600 -0.006 0.000 1.000 190 E CA 1.665 57.953 56.400 -0.186 0.000 0.804 190 E CB -0.093 29.436 29.700 -0.285 0.000 0.740 190 E HN 0.541 nan 8.360 nan 0.000 0.454 191 K N 0.155 120.540 120.400 -0.025 0.000 2.147 191 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 191 K C 1.981 178.589 176.600 0.013 0.000 1.049 191 K CA 0.662 56.948 56.287 -0.002 0.000 0.936 191 K CB -0.042 32.452 32.500 -0.010 0.000 0.722 191 K HN 0.039 nan 8.250 nan 0.000 0.446 192 L N -0.062 121.154 121.223 -0.013 0.000 2.187 192 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 192 L C 1.843 178.639 176.870 -0.124 0.000 1.100 192 L CA 1.597 56.382 54.840 -0.092 0.000 0.765 192 L CB -0.806 41.139 42.059 -0.189 0.000 0.904 192 L HN 0.081 nan 8.230 nan 0.000 0.437 193 F N 0.321 120.160 119.950 -0.184 0.000 2.407 193 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 193 F C 1.729 177.472 175.800 -0.095 0.000 1.097 193 F CA 0.842 58.729 58.000 -0.188 0.000 1.422 193 F CB -0.731 38.097 39.000 -0.288 0.000 1.067 193 F HN 0.001 nan 8.300 nan 0.000 0.539 194 K N -0.056 120.411 120.400 0.113 0.000 2.130 194 K HA 0.480 4.800 4.320 -0.000 0.000 0.268 194 K C -0.987 175.680 176.600 0.111 0.000 0.983 194 K CA -0.484 55.854 56.287 0.084 0.000 0.893 194 K CB 0.475 32.995 32.500 0.035 0.000 1.066 194 K HN 0.314 nan 8.250 nan 0.000 0.450 195 H N 3.275 122.351 119.070 0.010 0.000 3.086 195 H HA 0.270 4.826 4.556 -0.000 0.000 0.353 195 H C -2.349 172.983 175.328 0.006 0.000 1.134 195 H CA -1.525 54.525 56.048 0.003 0.000 1.248 195 H CB 2.861 32.623 29.762 0.000 0.000 1.878 195 H HN 0.434 nan 8.280 nan 0.000 0.527 196 P HA -0.126 nan 4.420 nan 0.000 0.219 196 P C 1.470 178.856 177.300 0.142 0.000 1.146 196 P CA 0.896 63.993 63.100 -0.006 0.000 0.808 196 P CB 0.430 32.065 31.700 -0.109 0.000 0.779 197 M N -0.907 118.935 119.600 0.403 0.000 2.349 197 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 197 M C 1.917 178.298 176.300 0.135 0.000 1.076 197 M CA 1.362 56.802 55.300 0.233 0.000 1.126 197 M CB -1.806 30.904 32.600 0.183 0.000 1.392 197 M HN -0.044 nan 8.290 nan 0.000 0.440 198 T N 0.951 115.603 114.554 0.162 0.000 2.708 198 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 198 T C 1.276 176.037 174.700 0.100 0.000 1.037 198 T CA 1.660 63.826 62.100 0.109 0.000 1.146 198 T CB -0.269 68.665 68.868 0.111 0.000 0.865 198 T HN 0.288 nan 8.240 nan 0.000 0.435 199 D N 0.918 121.373 120.400 0.092 0.000 2.117 199 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 199 D C 1.975 178.306 176.300 0.052 0.000 0.987 199 D CA 0.570 54.609 54.000 0.065 0.000 0.829 199 D CB -0.450 40.378 40.800 0.047 0.000 0.961 199 D HN 0.148 nan 8.370 nan 0.000 0.460 200 L N 0.656 121.905 121.223 0.043 0.000 2.056 200 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 200 L C 2.484 179.345 176.870 -0.014 0.000 1.078 200 L CA 1.574 56.421 54.840 0.012 0.000 0.749 200 L CB -1.203 40.860 42.059 0.006 0.000 0.901 200 L HN 0.095 nan 8.230 nan 0.000 0.433 201 G N -0.656 108.150 108.800 0.010 0.000 2.440 201 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 201 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 201 G C 1.743 176.688 174.900 0.076 0.000 1.154 201 G CA 1.023 46.119 45.100 -0.006 0.000 0.767 201 G HN 0.371 nan 8.290 nan 0.000 0.552 202 I N 0.475 121.128 120.570 0.138 0.000 2.179 202 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 202 I C 2.802 178.992 176.117 0.122 0.000 1.088 202 I CA 1.255 62.661 61.300 0.176 0.000 1.357 202 I CB -0.202 37.874 38.000 0.127 0.000 1.051 202 I HN 0.255 nan 8.210 nan 0.000 0.409 203 E N 0.239 120.473 120.200 0.057 0.000 2.085 203 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 203 E C 2.305 178.907 176.600 0.004 0.000 0.994 203 E CA 0.994 57.413 56.400 0.032 0.000 0.801 203 E CB -0.143 29.563 29.700 0.011 0.000 0.743 203 E HN 0.348 nan 8.360 nan 0.000 0.453 204 R N -0.272 120.180 120.500 -0.080 0.000 2.148 204 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 204 R C 1.445 177.628 176.300 -0.196 0.000 1.088 204 R CA 0.667 56.653 56.100 -0.191 0.000 0.985 204 R CB 0.059 30.164 30.300 -0.326 0.000 0.880 204 R HN 0.145 nan 8.270 nan 0.000 0.451 205 F N -0.355 119.637 119.950 0.071 0.000 2.780 205 F HA 0.009 4.536 4.527 0.000 0.000 0.299 205 F C 1.952 177.851 175.800 0.164 0.000 1.146 205 F CA 0.361 58.428 58.000 0.112 0.000 1.428 205 F CB 0.022 39.098 39.000 0.126 0.000 1.115 205 F HN -0.085 nan 8.300 nan 0.000 0.583 206 M N -0.151 119.594 119.600 0.243 0.000 2.077 206 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 206 M C 1.990 178.396 176.300 0.177 0.000 1.070 206 M CA 1.606 57.020 55.300 0.190 0.000 1.125 206 M CB -1.325 31.342 32.600 0.112 0.000 1.339 206 M HN 0.142 nan 8.290 nan 0.000 0.409 207 E N 0.437 120.704 120.200 0.112 0.000 2.072 207 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 207 E C 1.715 178.371 176.600 0.093 0.000 0.985 207 E CA 1.160 57.606 56.400 0.078 0.000 0.801 207 E CB -0.115 29.600 29.700 0.025 0.000 0.750 207 E HN 0.397 nan 8.360 nan 0.000 0.452 208 D N -0.075 120.385 120.400 0.100 0.000 2.106 208 D HA -0.184 4.456 4.640 -0.000 0.000 0.191 208 D C 1.345 177.713 176.300 0.113 0.000 0.997 208 D CA 0.850 54.904 54.000 0.088 0.000 0.834 208 D CB -0.194 40.687 40.800 0.134 0.000 0.956 208 D HN 0.268 nan 8.370 nan 0.000 0.448 209 W N 1.327 122.687 121.300 0.100 0.000 2.584 209 W HA 0.004 4.664 4.660 0.000 0.000 0.264 209 W C 2.281 178.828 176.519 0.047 0.000 1.264 209 W CA 1.585 58.972 57.345 0.070 0.000 1.306 209 W CB -0.222 29.280 29.460 0.070 0.000 1.110 209 W HN -0.003 nan 8.180 nan 0.000 0.606 210 K N 0.743 121.306 120.400 0.272 0.000 2.362 210 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 210 K C 1.943 178.620 176.600 0.129 0.000 1.046 210 K CA 2.220 58.607 56.287 0.166 0.000 0.952 210 K CB -0.734 31.832 32.500 0.111 0.000 0.753 210 K HN 0.262 nan 8.250 nan 0.000 0.466 211 K N -1.886 118.583 120.400 0.116 0.000 2.325 211 K HA 0.328 4.648 4.320 -0.000 0.000 0.203 211 K C 1.897 178.533 176.600 0.060 0.000 1.128 211 K CA 0.663 56.992 56.287 0.070 0.000 0.931 211 K CB -0.733 31.791 32.500 0.040 0.000 1.125 211 K HN 0.900 nan 8.250 nan 0.000 0.487 212 Y N 1.179 121.500 120.300 0.035 0.000 2.758 212 Y HA 0.615 5.165 4.550 -0.000 0.000 0.351 212 Y C 1.207 177.136 175.900 0.048 0.000 1.214 212 Y CA 0.644 58.727 58.100 -0.029 0.000 1.983 212 Y CB -0.708 37.644 38.460 -0.179 0.000 2.062 212 Y HN 0.322 nan 8.280 nan 0.000 0.416 213 L N -0.780 120.502 121.223 0.098 0.000 1.835 213 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 213 L C 1.493 178.420 176.870 0.096 0.000 1.220 213 L CA 0.968 55.903 54.840 0.157 0.000 1.307 213 L CB -0.376 41.826 42.059 0.238 0.000 2.618 213 L HN 0.393 nan 8.230 nan 0.000 0.514 214 E N 0.591 120.834 120.200 0.073 0.000 2.014 214 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 214 E C 0.497 177.119 176.600 0.037 0.000 0.980 214 E CA 0.641 57.071 56.400 0.050 0.000 0.807 214 E CB -0.194 29.531 29.700 0.042 0.000 0.770 214 E HN 0.391 nan 8.360 nan 0.000 0.451 215 N N 0.000 118.717 118.700 0.029 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.060 53.050 0.017 0.000 0.885 215 N CB 0.000 38.492 38.487 0.009 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667