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 1yew_1_E DATA FIRST_RESID 33 DATA SEQUENCE HGEKSQAAFM RMRTIHWYDL SWSKEKVKIN ETVEIKGKFH VFEGWPETVD DATA SEQUENCE EPDVAFLNVG MPGPVFIRKE SYIGGQLVPR SVRLEIGKTY DFRVVLKARR DATA SEQUENCE PGDWHVHTMM NVQGGGPIIG PGKWITVEGS MSEFRNPVTT LTGQTVDLEN DATA SEQUENCE YNEGNTYFWH AFWFAIGVAW IGYWSRRPIF IPRLLMVDAG RADELVSATD DATA SEQUENCE RKVAMGFLAA TILIVVMAMS SANSKYPITI PLQAGTMRGM KPLELPAPTV DATA SEQUENCE SVKVEDATYR VPGRAMRMKL TITNHGNSPI RLGEFYTASV RFLDSDVYKD DATA SEQUENCE TTGYPEDLLA EDGLSVSDNS PLAPGETRTV DVTASDAAWE VYRLSDIIYD DATA SEQUENCE PDSRFAGLLF FFDATGNRQV VQIDAPLIPS FM 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 33 H HA 0.000 nan 4.556 nan 0.000 0.296 33 H C 0.000 175.261 175.328 -0.112 0.000 0.993 33 H CA 0.000 56.065 56.048 0.028 0.000 1.023 33 H CB 0.000 29.803 29.762 0.068 0.000 1.292 34 G N 2.060 110.862 108.800 0.003 0.000 2.796 34 G HA2 -0.220 3.740 3.960 0.000 0.000 0.198 34 G HA3 -0.220 3.740 3.960 0.000 0.000 0.198 34 G C 0.373 175.243 174.900 -0.051 0.000 1.062 34 G CA -0.008 45.068 45.100 -0.041 0.000 0.752 34 G HN 0.763 nan 8.290 nan 0.000 0.487 35 E N 1.440 121.608 120.200 -0.054 0.000 2.421 35 E HA 0.455 4.805 4.350 0.000 0.000 0.253 35 E C 0.875 177.468 176.600 -0.013 0.000 1.277 35 E CA 0.924 57.319 56.400 -0.008 0.000 0.968 35 E CB 1.074 30.808 29.700 0.056 0.000 1.040 35 E HN 0.543 nan 8.360 nan 0.000 0.512 36 K N -1.418 118.985 120.400 0.005 0.000 4.601 36 K HA -0.214 4.106 4.320 0.000 0.000 0.451 36 K C 1.537 178.106 176.600 -0.052 0.000 0.357 36 K CA 1.474 57.733 56.287 -0.046 0.000 1.955 36 K CB -2.010 30.398 32.500 -0.153 0.000 0.600 36 K HN 0.637 nan 8.250 nan 0.000 0.544 37 S N 1.673 117.342 115.700 -0.052 0.000 2.558 37 S HA -0.035 4.435 4.470 0.000 0.000 0.217 37 S C 0.540 175.121 174.600 -0.033 0.000 0.975 37 S CA 0.243 58.414 58.200 -0.048 0.000 0.912 37 S CB -0.178 62.994 63.200 -0.047 0.000 0.776 37 S HN 0.440 nan 8.310 nan 0.000 0.526 38 Q N 1.250 121.034 119.800 -0.025 0.000 2.257 38 Q HA 0.714 5.054 4.340 0.000 0.000 0.255 38 Q C -0.244 175.750 176.000 -0.010 0.000 0.920 38 Q CA -0.727 55.063 55.803 -0.022 0.000 0.927 38 Q CB 1.177 29.894 28.738 -0.036 0.000 1.229 38 Q HN 0.212 nan 8.270 nan 0.000 0.433 39 A N 2.521 125.347 122.820 0.010 0.000 2.538 39 A HA 0.013 4.333 4.320 0.000 0.000 0.282 39 A C 1.357 178.967 177.584 0.044 0.000 0.945 39 A CA 0.750 52.833 52.037 0.076 0.000 1.041 39 A CB -0.420 18.648 19.000 0.114 0.000 0.791 39 A HN 1.074 nan 8.150 nan 0.000 0.445 40 A N 3.807 126.706 122.820 0.131 0.000 1.948 40 A HA -0.053 4.267 4.320 0.000 0.000 0.220 40 A C 1.676 179.339 177.584 0.131 0.000 1.177 40 A CA 2.056 54.149 52.037 0.092 0.000 0.636 40 A CB -0.708 18.329 19.000 0.061 0.000 0.815 40 A HN 1.881 nan 8.150 nan 0.000 0.449 41 F N -1.207 118.769 119.950 0.043 0.000 2.558 41 F HA 0.050 4.577 4.527 0.000 0.000 0.298 41 F C 1.826 177.655 175.800 0.050 0.000 1.119 41 F CA 0.787 58.828 58.000 0.069 0.000 1.451 41 F CB -0.539 38.511 39.000 0.085 0.000 1.091 41 F HN 0.049 nan 8.300 nan 0.000 0.563 42 M N 0.506 119.503 119.600 -1.005 0.000 2.200 42 M HA -0.011 4.469 4.480 0.000 0.000 0.265 42 M C 2.202 178.308 176.300 -0.322 0.000 1.066 42 M CA 1.237 56.086 55.300 -0.753 0.000 1.127 42 M CB -1.042 31.189 32.600 -0.615 0.000 1.379 42 M HN 0.227 nan 8.290 nan 0.000 0.420 43 R N -0.077 120.315 120.500 -0.180 0.000 2.148 43 R HA 0.012 4.352 4.340 0.000 0.000 0.227 43 R C 2.081 178.405 176.300 0.041 0.000 1.103 43 R CA 1.088 57.169 56.100 -0.031 0.000 0.983 43 R CB -0.058 30.247 30.300 0.010 0.000 0.874 43 R HN 0.374 nan 8.270 nan 0.000 0.451 44 M N -0.933 118.694 119.600 0.045 0.000 2.357 44 M HA -0.016 4.464 4.480 0.000 0.000 0.266 44 M C 1.011 177.386 176.300 0.125 0.000 1.095 44 M CA 1.288 56.674 55.300 0.143 0.000 1.156 44 M CB 0.423 33.151 32.600 0.212 0.000 1.365 44 M HN -0.129 nan 8.290 nan 0.000 0.447 45 R N -0.768 119.755 120.500 0.038 0.000 2.831 45 R HA 0.199 4.539 4.340 0.000 0.000 0.337 45 R C 0.579 176.955 176.300 0.127 0.000 1.200 45 R CA -0.045 56.132 56.100 0.129 0.000 1.088 45 R CB 0.360 30.864 30.300 0.340 0.000 1.397 45 R HN 0.142 nan 8.270 nan 0.000 0.581 46 T N -0.519 113.965 114.554 -0.116 0.000 3.431 46 T HA 0.407 4.757 4.350 0.000 0.000 0.207 46 T C -0.280 174.402 174.700 -0.030 0.000 0.979 46 T CA 0.239 62.174 62.100 -0.275 0.000 1.141 46 T CB 0.490 69.089 68.868 -0.448 0.000 1.278 46 T HN -0.037 nan 8.240 nan 0.000 0.334 47 I N 1.340 121.840 120.570 -0.118 0.000 2.608 47 I HA 0.413 4.583 4.170 0.000 0.000 0.295 47 I C -1.293 174.654 176.117 -0.282 0.000 1.049 47 I CA -0.847 60.336 61.300 -0.194 0.000 1.063 47 I CB 2.187 40.023 38.000 -0.273 0.000 1.248 47 I HN 0.440 nan 8.210 nan 0.000 0.424 48 H N 3.951 123.057 119.070 0.060 0.000 2.481 48 H HA 0.329 4.885 4.556 -0.000 0.000 0.333 48 H C -1.553 173.802 175.328 0.046 0.000 1.066 48 H CA -0.490 55.654 56.048 0.160 0.000 1.209 48 H CB 1.082 30.953 29.762 0.182 0.000 1.445 48 H HN 0.407 nan 8.280 nan 0.000 0.488 49 W N 4.682 126.207 121.300 0.375 0.000 2.433 49 W HA 0.387 5.047 4.660 0.000 0.000 0.315 49 W C -0.665 176.004 176.519 0.251 0.000 1.087 49 W CA -0.744 56.832 57.345 0.385 0.000 1.205 49 W CB 0.516 30.214 29.460 0.397 0.000 1.288 49 W HN 0.564 nan 8.180 nan 0.000 0.504 50 Y N -1.248 119.222 120.300 0.283 0.000 2.705 50 Y HA 0.465 5.015 4.550 0.000 0.000 0.332 50 Y C -0.123 175.846 175.900 0.116 0.000 1.221 50 Y CA -1.879 56.303 58.100 0.135 0.000 1.059 50 Y CB 0.998 39.475 38.460 0.028 0.000 1.298 50 Y HN 0.367 nan 8.280 nan 0.000 0.459 51 D N 0.705 121.177 120.400 0.119 0.000 2.772 51 D HA -0.145 4.495 4.640 0.000 0.000 0.233 51 D C -0.846 175.395 176.300 -0.098 0.000 1.143 51 D CA 0.741 54.722 54.000 -0.031 0.000 0.700 51 D CB -0.562 40.142 40.800 -0.161 0.000 1.076 51 D HN 0.538 nan 8.370 nan 0.000 0.430 52 L N 0.562 121.793 121.223 0.013 0.000 2.410 52 L HA 0.284 4.624 4.340 0.000 0.000 0.273 52 L C 1.016 177.653 176.870 -0.389 0.000 1.152 52 L CA 0.709 55.431 54.840 -0.196 0.000 0.855 52 L CB 0.950 43.040 42.059 0.052 0.000 1.129 52 L HN 0.276 nan 8.230 nan 0.000 0.463 53 S N 3.620 118.877 115.700 -0.738 0.000 2.546 53 S HA 0.611 5.081 4.470 0.000 0.000 0.274 53 S C -1.421 172.776 174.600 -0.672 0.000 1.121 53 S CA -0.931 56.972 58.200 -0.495 0.000 0.887 53 S CB 1.765 64.860 63.200 -0.175 0.000 1.094 53 S HN 0.524 nan 8.310 nan 0.000 0.474 54 W N 2.317 123.628 121.300 0.019 0.000 2.475 54 W HA 0.294 4.954 4.660 -0.000 0.000 0.320 54 W C 1.360 177.889 176.519 0.016 0.000 1.022 54 W CA -0.659 56.689 57.345 0.005 0.000 1.240 54 W CB 2.107 31.561 29.460 -0.011 0.000 1.328 54 W HN 1.035 nan 8.180 nan 0.000 0.439 55 S N 2.446 118.248 115.700 0.170 0.000 2.374 55 S HA -0.166 4.304 4.470 0.000 0.000 0.227 55 S C 0.571 175.255 174.600 0.140 0.000 1.037 55 S CA 1.182 59.454 58.200 0.120 0.000 1.024 55 S CB 0.211 63.459 63.200 0.080 0.000 0.861 55 S HN 0.498 nan 8.310 nan 0.000 0.456 56 K N -0.722 119.777 120.400 0.166 0.000 2.509 56 K HA 0.485 4.805 4.320 0.000 0.000 0.266 56 K C 0.217 176.905 176.600 0.148 0.000 0.987 56 K CA -0.341 56.032 56.287 0.144 0.000 0.868 56 K CB 2.000 34.575 32.500 0.124 0.000 1.421 56 K HN 0.116 nan 8.250 nan 0.000 0.444 57 E N 0.488 120.756 120.200 0.114 0.000 2.391 57 E HA 0.134 4.484 4.350 0.000 0.000 0.206 57 E C -0.632 176.029 176.600 0.101 0.000 0.851 57 E CA 0.216 56.668 56.400 0.086 0.000 1.059 57 E CB 0.732 30.463 29.700 0.052 0.000 1.065 57 E HN 0.224 nan 8.360 nan 0.000 0.512 58 K N 0.856 121.316 120.400 0.101 0.000 2.345 58 K HA 0.499 4.819 4.320 0.000 0.000 0.255 58 K C -1.767 174.909 176.600 0.126 0.000 0.934 58 K CA -0.696 55.653 56.287 0.103 0.000 0.801 58 K CB 2.274 34.811 32.500 0.062 0.000 1.137 58 K HN -0.097 nan 8.250 nan 0.000 0.424 59 V N 3.488 123.497 119.914 0.159 0.000 2.841 59 V HA 0.338 4.458 4.120 0.000 0.000 0.310 59 V C -0.702 175.477 176.094 0.141 0.000 1.090 59 V CA -0.965 61.441 62.300 0.176 0.000 0.930 59 V CB 2.167 34.157 31.823 0.277 0.000 1.014 59 V HN 0.685 nan 8.190 nan 0.000 0.425 60 K N 3.132 123.604 120.400 0.121 0.000 2.118 60 K HA 0.502 4.822 4.320 0.000 0.000 0.264 60 K C -0.123 176.545 176.600 0.112 0.000 1.000 60 K CA -0.579 55.766 56.287 0.097 0.000 0.929 60 K CB 0.783 33.332 32.500 0.081 0.000 1.021 60 K HN 0.473 nan 8.250 nan 0.000 0.463 61 I N 3.827 124.457 120.570 0.099 0.000 2.845 61 I HA -0.192 3.978 4.170 0.000 0.000 0.296 61 I C 0.594 176.809 176.117 0.163 0.000 1.216 61 I CA 1.267 62.643 61.300 0.128 0.000 1.438 61 I CB -0.405 37.671 38.000 0.126 0.000 1.342 61 I HN 0.930 nan 8.210 nan 0.000 0.577 62 N N 1.889 120.733 118.700 0.240 0.000 2.980 62 N HA -0.176 4.564 4.740 0.000 0.000 0.219 62 N C 0.055 175.657 175.510 0.154 0.000 0.883 62 N CA 1.024 54.191 53.050 0.195 0.000 1.018 62 N CB -0.483 38.056 38.487 0.087 0.000 1.041 62 N HN 0.701 nan 8.380 nan 0.000 0.592 63 E N 0.329 120.626 120.200 0.162 0.000 2.342 63 E HA 0.290 4.640 4.350 0.000 0.000 0.257 63 E C -0.211 176.507 176.600 0.197 0.000 1.150 63 E CA 0.178 56.670 56.400 0.153 0.000 0.926 63 E CB 0.907 30.691 29.700 0.141 0.000 1.074 63 E HN -0.030 nan 8.360 nan 0.000 0.449 64 T N 0.656 115.310 114.554 0.166 0.000 2.895 64 T HA 0.429 4.779 4.350 0.000 0.000 0.283 64 T C -1.229 173.566 174.700 0.160 0.000 1.014 64 T CA -0.546 61.654 62.100 0.167 0.000 1.037 64 T CB 1.267 70.209 68.868 0.122 0.000 1.006 64 T HN 0.190 nan 8.240 nan 0.000 0.468 65 V N 3.197 123.195 119.914 0.140 0.000 2.876 65 V HA 0.735 4.855 4.120 0.000 0.000 0.312 65 V C -1.287 174.836 176.094 0.048 0.000 1.085 65 V CA -0.736 61.620 62.300 0.094 0.000 0.945 65 V CB 2.071 33.945 31.823 0.085 0.000 1.017 65 V HN 0.947 nan 8.190 nan 0.000 0.428 66 E N 5.299 125.532 120.200 0.054 0.000 2.218 66 E HA 0.537 4.887 4.350 0.000 0.000 0.263 66 E C -1.528 175.062 176.600 -0.017 0.000 0.879 66 E CA -0.668 55.750 56.400 0.031 0.000 0.762 66 E CB 1.735 31.459 29.700 0.039 0.000 1.166 66 E HN 0.770 nan 8.360 nan 0.000 0.415 67 I N 4.459 125.005 120.570 -0.040 0.000 2.377 67 I HA 0.393 4.563 4.170 0.000 0.000 0.293 67 I C -0.020 176.019 176.117 -0.130 0.000 0.987 67 I CA -0.611 60.595 61.300 -0.157 0.000 1.185 67 I CB 1.332 39.289 38.000 -0.072 0.000 1.341 67 I HN 0.329 nan 8.210 nan 0.000 0.455 68 K N 3.952 124.142 120.400 -0.350 0.000 2.482 68 K HA 0.884 5.204 4.320 0.000 0.000 0.257 68 K C -0.537 175.550 176.600 -0.854 0.000 0.969 68 K CA -0.930 55.045 56.287 -0.520 0.000 0.842 68 K CB 2.990 35.279 32.500 -0.353 0.000 1.359 68 K HN 0.832 nan 8.250 nan 0.000 0.441 69 G N 0.878 108.879 108.800 -1.332 0.000 2.322 69 G HA2 0.219 4.179 3.960 0.000 0.000 0.295 69 G HA3 0.219 4.179 3.960 0.000 0.000 0.295 69 G C -1.820 172.580 174.900 -0.834 0.000 1.369 69 G CA -0.867 43.670 45.100 -0.937 0.000 0.821 69 G HN 0.339 nan 8.290 nan 0.000 0.536 70 K N -0.591 119.575 120.400 -0.390 0.000 2.156 70 K HA 0.758 5.078 4.320 0.000 0.000 0.250 70 K C -1.070 175.641 176.600 0.185 0.000 0.955 70 K CA -0.663 55.480 56.287 -0.239 0.000 0.855 70 K CB 1.992 34.102 32.500 -0.649 0.000 1.101 70 K HN 0.570 nan 8.250 nan 0.000 0.434 71 F N -1.446 118.586 119.950 0.137 0.000 2.576 71 F HA 0.411 4.938 4.527 0.000 0.000 0.313 71 F C -0.744 175.131 175.800 0.126 0.000 1.078 71 F CA -1.002 57.011 58.000 0.021 0.000 0.921 71 F CB 1.353 40.093 39.000 -0.434 0.000 1.232 71 F HN 0.448 nan 8.300 nan 0.000 0.459 72 H N 3.055 122.190 119.070 0.108 0.000 2.466 72 H HA 0.599 5.155 4.556 -0.000 0.000 0.338 72 H C -1.254 174.163 175.328 0.148 0.000 1.091 72 H CA -0.900 55.204 56.048 0.093 0.000 1.207 72 H CB 2.151 32.056 29.762 0.239 0.000 1.466 72 H HN 0.897 nan 8.280 nan 0.000 0.493 73 V N 4.953 124.688 119.914 -0.298 0.000 2.406 73 V HA 0.241 4.361 4.120 0.000 0.000 0.272 73 V C -0.120 175.795 176.094 -0.298 0.000 1.043 73 V CA -0.690 61.525 62.300 -0.143 0.000 0.915 73 V CB 0.027 31.821 31.823 -0.049 0.000 0.988 73 V HN 0.645 nan 8.190 nan 0.000 0.466 74 F N 5.895 125.764 119.950 -0.135 0.000 2.578 74 F HA 0.202 4.729 4.527 0.000 0.000 0.376 74 F C 1.723 177.567 175.800 0.073 0.000 1.085 74 F CA -0.327 57.664 58.000 -0.015 0.000 1.260 74 F CB 1.030 40.080 39.000 0.084 0.000 1.095 74 F HN 0.830 nan 8.300 nan 0.000 0.573 75 E N 3.453 123.573 120.200 -0.133 0.000 2.401 75 E HA -0.101 4.249 4.350 0.000 0.000 0.199 75 E C 1.370 177.610 176.600 -0.600 0.000 1.023 75 E CA 0.862 57.096 56.400 -0.276 0.000 0.859 75 E CB -0.358 29.305 29.700 -0.062 0.000 0.780 75 E HN 0.792 nan 8.360 nan 0.000 0.523 76 G N 0.933 108.761 108.800 -1.621 0.000 3.805 76 G HA2 -0.012 3.948 3.960 0.000 0.000 0.290 76 G HA3 -0.012 3.948 3.960 0.000 0.000 0.290 76 G C -0.217 174.418 174.900 -0.443 0.000 1.077 76 G CA -0.759 43.673 45.100 -1.113 0.000 0.852 76 G HN 0.183 nan 8.290 nan 0.000 0.531 77 W N 2.549 123.609 121.300 -0.399 0.000 2.635 77 W HA -0.059 4.601 4.660 -0.000 0.000 0.329 77 W C -1.607 174.903 176.519 -0.015 0.000 1.004 77 W CA -0.394 56.895 57.345 -0.093 0.000 1.150 77 W CB 0.616 30.022 29.460 -0.091 0.000 1.098 77 W HN 0.167 nan 8.180 nan 0.000 0.553 78 P HA -0.064 nan 4.420 nan 0.000 0.275 78 P C 0.426 177.721 177.300 -0.008 0.000 1.270 78 P CA 0.310 63.368 63.100 -0.070 0.000 0.791 78 P CB 0.692 32.267 31.700 -0.207 0.000 1.089 79 E N -0.119 120.121 120.200 0.066 0.000 2.011 79 E HA -0.140 4.210 4.350 0.000 0.000 0.191 79 E C 0.703 177.370 176.600 0.112 0.000 0.979 79 E CA 2.025 58.487 56.400 0.103 0.000 0.822 79 E CB -0.441 29.319 29.700 0.100 0.000 0.782 79 E HN 0.690 nan 8.360 nan 0.000 0.459 80 T N -1.724 112.884 114.554 0.090 0.000 7.714 80 T HA -0.187 4.163 4.350 0.000 0.000 0.312 80 T C -0.416 174.299 174.700 0.025 0.000 1.937 80 T CA 1.035 63.174 62.100 0.065 0.000 2.886 80 T CB -1.831 67.082 68.868 0.076 0.000 2.426 80 T HN 0.049 nan 8.240 nan 0.000 1.226 81 V N 1.465 121.407 119.914 0.046 0.000 2.655 81 V HA 0.456 4.576 4.120 0.000 0.000 0.301 81 V C -0.300 176.005 176.094 0.353 0.000 1.082 81 V CA -1.092 61.262 62.300 0.089 0.000 0.899 81 V CB 1.838 33.560 31.823 -0.167 0.000 1.014 81 V HN 0.391 nan 8.190 nan 0.000 0.429 82 D N 3.116 123.679 120.400 0.273 0.000 2.506 82 D HA 0.108 4.748 4.640 0.000 0.000 0.234 82 D C 0.552 177.042 176.300 0.317 0.000 1.143 82 D CA 0.445 54.582 54.000 0.229 0.000 0.871 82 D CB 0.702 41.580 40.800 0.130 0.000 1.190 82 D HN 0.589 nan 8.370 nan 0.000 0.459 83 E N 2.662 122.917 120.200 0.091 0.000 2.415 83 E HA 0.048 4.398 4.350 0.000 0.000 0.262 83 E C -1.769 174.708 176.600 -0.203 0.000 1.038 83 E CA -1.152 55.100 56.400 -0.246 0.000 0.921 83 E CB 0.219 29.773 29.700 -0.242 0.000 0.950 83 E HN 0.282 nan 8.360 nan 0.000 0.438 84 P HA 0.016 nan 4.420 nan 0.000 0.232 84 P C -0.615 176.600 177.300 -0.141 0.000 1.738 84 P CA 0.117 63.097 63.100 -0.200 0.000 0.948 84 P CB 0.082 31.611 31.700 -0.285 0.000 1.943 85 D N 0.075 120.415 120.400 -0.100 0.000 2.178 85 D HA -0.091 4.549 4.640 0.000 0.000 0.201 85 D C 0.777 177.055 176.300 -0.036 0.000 0.980 85 D CA 1.231 55.192 54.000 -0.065 0.000 0.842 85 D CB 0.187 40.959 40.800 -0.046 0.000 0.948 85 D HN 0.163 nan 8.370 nan 0.000 0.472 86 V N -0.406 119.499 119.914 -0.016 0.000 2.454 86 V HA 0.694 4.814 4.120 0.000 0.000 0.267 86 V C -1.163 174.950 176.094 0.033 0.000 0.993 86 V CA -0.538 61.766 62.300 0.007 0.000 0.836 86 V CB 0.622 32.451 31.823 0.011 0.000 1.055 86 V HN 0.063 nan 8.190 nan 0.000 0.452 87 A N 5.617 128.456 122.820 0.032 0.000 2.330 87 A HA 0.969 5.289 4.320 0.000 0.000 0.329 87 A C -1.314 176.340 177.584 0.116 0.000 1.135 87 A CA -0.707 51.364 52.037 0.057 0.000 0.817 87 A CB 1.675 20.673 19.000 -0.004 0.000 1.269 87 A HN 1.391 nan 8.150 nan 0.000 0.469 88 F N 1.949 121.871 119.950 -0.048 0.000 2.562 88 F HA 0.446 4.973 4.527 -0.000 0.000 0.319 88 F C -0.896 174.858 175.800 -0.077 0.000 1.154 88 F CA -0.845 57.120 58.000 -0.058 0.000 0.931 88 F CB 1.408 40.380 39.000 -0.046 0.000 1.198 88 F HN 0.520 nan 8.300 nan 0.000 0.444 89 L N 7.152 127.797 121.223 -0.963 0.000 2.342 89 L HA 0.289 4.629 4.340 0.000 0.000 0.285 89 L C -0.835 175.497 176.870 -0.897 0.000 1.095 89 L CA 0.319 54.724 54.840 -0.725 0.000 0.843 89 L CB -0.207 41.534 42.059 -0.530 0.000 1.201 89 L HN 0.759 nan 8.230 nan 0.000 0.445 90 N N 3.173 121.617 118.700 -0.426 0.000 2.671 90 N HA 0.574 5.314 4.740 0.000 0.000 0.303 90 N C -1.193 174.221 175.510 -0.161 0.000 1.277 90 N CA -0.432 52.523 53.050 -0.158 0.000 0.933 90 N CB 2.029 40.584 38.487 0.113 0.000 1.190 90 N HN 0.314 nan 8.380 nan 0.000 0.600 91 V N -0.326 119.546 119.914 -0.070 0.000 2.638 91 V HA 0.594 4.714 4.120 0.000 0.000 0.306 91 V C 0.281 176.341 176.094 -0.056 0.000 1.052 91 V CA -1.090 61.157 62.300 -0.089 0.000 0.885 91 V CB 1.429 33.211 31.823 -0.069 0.000 0.999 91 V HN 0.723 nan 8.190 nan 0.000 0.424 92 G N 4.977 113.741 108.800 -0.060 0.000 2.327 92 G HA2 0.724 4.684 3.960 0.000 0.000 0.302 92 G HA3 0.724 4.684 3.960 0.000 0.000 0.302 92 G C -0.687 174.224 174.900 0.018 0.000 1.113 92 G CA -0.350 44.719 45.100 -0.051 0.000 0.921 92 G HN 0.786 nan 8.290 nan 0.000 0.425 93 M N 1.878 121.468 119.600 -0.017 0.000 2.755 93 M HA 0.377 4.857 4.480 0.000 0.000 0.276 93 M C -3.120 173.129 176.300 -0.085 0.000 1.129 93 M CA -1.702 53.585 55.300 -0.022 0.000 0.832 93 M CB 1.579 34.183 32.600 0.007 0.000 1.700 93 M HN 0.068 nan 8.290 nan 0.000 0.518 94 P HA 0.375 nan 4.420 nan 0.000 0.244 94 P C 0.476 177.648 177.300 -0.214 0.000 1.769 94 P CA 1.032 64.052 63.100 -0.134 0.000 1.102 94 P CB -0.193 31.457 31.700 -0.083 0.000 1.937 95 G N 4.643 113.348 108.800 -0.158 0.000 2.693 95 G HA2 -0.169 3.791 3.960 0.000 0.000 0.226 95 G HA3 -0.169 3.791 3.960 0.000 0.000 0.226 95 G C -2.542 172.232 174.900 -0.210 0.000 1.354 95 G CA -0.943 44.058 45.100 -0.165 0.000 0.873 95 G HN 0.274 nan 8.290 nan 0.000 0.562 96 P HA 0.303 nan 4.420 nan 0.000 0.220 96 P C 1.190 178.281 177.300 -0.349 0.000 1.806 96 P CA 0.396 63.371 63.100 -0.208 0.000 0.976 96 P CB -0.105 31.492 31.700 -0.172 0.000 1.952 97 V N -3.704 115.920 119.914 -0.484 0.000 3.306 97 V HA 0.207 4.327 4.120 0.000 0.000 0.264 97 V C 0.331 175.977 176.094 -0.747 0.000 1.149 97 V CA 0.769 62.596 62.300 -0.790 0.000 1.143 97 V CB -1.135 29.714 31.823 -1.624 0.000 0.767 97 V HN -0.074 nan 8.190 nan 0.000 0.476 98 F N 0.345 120.120 119.950 -0.291 0.000 2.593 98 F HA 0.749 5.276 4.527 0.000 0.000 0.320 98 F C -0.093 175.622 175.800 -0.142 0.000 1.060 98 F CA -1.456 56.451 58.000 -0.154 0.000 0.940 98 F CB 1.971 40.936 39.000 -0.058 0.000 1.268 98 F HN 0.003 nan 8.300 nan 0.000 0.475 99 I N -0.379 120.268 120.570 0.129 0.000 2.498 99 I HA 0.594 4.764 4.170 0.000 0.000 0.301 99 I C -0.285 175.918 176.117 0.143 0.000 0.984 99 I CA -0.906 60.464 61.300 0.115 0.000 1.204 99 I CB 1.630 39.725 38.000 0.160 0.000 1.362 99 I HN 0.596 nan 8.210 nan 0.000 0.471 100 R N 3.878 124.432 120.500 0.090 0.000 2.242 100 R HA 0.168 4.508 4.340 0.000 0.000 0.334 100 R C 0.404 176.738 176.300 0.057 0.000 1.071 100 R CA -0.385 55.751 56.100 0.059 0.000 0.922 100 R CB 0.770 31.090 30.300 0.033 0.000 1.023 100 R HN 0.732 nan 8.270 nan 0.000 0.458 101 K N 2.926 123.363 120.400 0.061 0.000 2.067 101 K HA 0.040 4.360 4.320 0.000 0.000 0.203 101 K C -0.399 176.202 176.600 0.002 0.000 1.048 101 K CA 1.440 57.759 56.287 0.054 0.000 0.954 101 K CB 0.425 32.974 32.500 0.080 0.000 0.737 101 K HN 0.718 nan 8.250 nan 0.000 0.444 102 E N -1.509 118.668 120.200 -0.039 0.000 2.433 102 E HA 0.404 4.754 4.350 0.000 0.000 0.278 102 E C -1.555 174.886 176.600 -0.265 0.000 0.976 102 E CA -0.814 55.474 56.400 -0.185 0.000 0.793 102 E CB 2.167 31.759 29.700 -0.180 0.000 1.311 102 E HN 0.086 nan 8.360 nan 0.000 0.460 103 S N 0.410 115.809 115.700 -0.502 0.000 2.614 103 S HA 0.603 5.073 4.470 0.000 0.000 0.275 103 S C -1.541 172.732 174.600 -0.546 0.000 1.161 103 S CA -0.843 57.139 58.200 -0.364 0.000 0.969 103 S CB 0.340 63.404 63.200 -0.227 0.000 1.059 103 S HN 0.457 nan 8.310 nan 0.000 0.482 104 Y N 2.395 122.720 120.300 0.042 0.000 2.446 104 Y HA 0.752 5.302 4.550 -0.000 0.000 0.345 104 Y C 0.020 175.981 175.900 0.101 0.000 0.984 104 Y CA -1.188 56.943 58.100 0.051 0.000 1.058 104 Y CB 1.851 40.336 38.460 0.043 0.000 1.220 104 Y HN 0.900 nan 8.280 nan 0.000 0.455 105 I N 1.929 122.643 120.570 0.239 0.000 2.548 105 I HA 0.772 4.942 4.170 0.000 0.000 0.287 105 I C 0.061 176.273 176.117 0.159 0.000 1.103 105 I CA -0.076 61.354 61.300 0.216 0.000 1.049 105 I CB 1.244 39.339 38.000 0.158 0.000 1.232 105 I HN 0.809 nan 8.210 nan 0.000 0.429 106 G N 4.728 113.631 108.800 0.172 0.000 2.598 106 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 106 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 106 G C 0.654 175.612 174.900 0.096 0.000 1.302 106 G CA 0.067 45.242 45.100 0.126 0.000 0.903 106 G HN 1.450 nan 8.290 nan 0.000 0.575 107 G N -0.369 108.464 108.800 0.056 0.000 2.559 107 G HA2 0.274 4.234 3.960 0.000 0.000 0.216 107 G HA3 0.274 4.234 3.960 0.000 0.000 0.216 107 G C 0.846 175.791 174.900 0.075 0.000 1.126 107 G CA 1.760 46.866 45.100 0.011 0.000 0.778 107 G HN 0.917 nan 8.290 nan 0.000 0.543 108 Q N -0.118 119.780 119.800 0.164 0.000 2.259 108 Q HA 0.535 4.875 4.340 0.000 0.000 0.246 108 Q C -0.362 175.841 176.000 0.339 0.000 0.920 108 Q CA -0.772 55.153 55.803 0.204 0.000 0.895 108 Q CB 1.294 30.099 28.738 0.112 0.000 1.220 108 Q HN 0.098 nan 8.270 nan 0.000 0.439 109 L N 3.713 125.102 121.223 0.276 0.000 2.397 109 L HA 0.389 4.729 4.340 0.000 0.000 0.271 109 L C -0.956 175.899 176.870 -0.025 0.000 1.148 109 L CA 0.118 54.968 54.840 0.017 0.000 0.825 109 L CB 1.180 43.236 42.059 -0.006 0.000 1.117 109 L HN 0.598 nan 8.230 nan 0.000 0.456 110 V N 6.865 126.711 119.914 -0.112 0.000 2.468 110 V HA 0.274 4.394 4.120 0.000 0.000 0.256 110 V C -1.720 174.346 176.094 -0.047 0.000 0.998 110 V CA -0.495 61.763 62.300 -0.069 0.000 1.114 110 V CB 0.722 32.489 31.823 -0.093 0.000 1.378 110 V HN 0.813 nan 8.190 nan 0.000 0.573 111 P HA 0.101 nan 4.420 nan 0.000 0.249 111 P C 0.657 178.053 177.300 0.160 0.000 1.229 111 P CA 0.280 63.428 63.100 0.079 0.000 0.788 111 P CB 0.802 32.523 31.700 0.035 0.000 1.072 112 R N 0.137 120.717 120.500 0.133 0.000 2.867 112 R HA 0.478 4.818 4.340 0.000 0.000 0.227 112 R C 0.514 176.975 176.300 0.269 0.000 1.372 112 R CA -0.454 55.739 56.100 0.155 0.000 1.083 112 R CB 0.290 30.634 30.300 0.072 0.000 1.596 112 R HN -0.074 nan 8.270 nan 0.000 0.522 113 S N -0.279 115.547 115.700 0.212 0.000 2.617 113 S HA 0.557 5.027 4.470 0.000 0.000 0.269 113 S C -0.005 174.644 174.600 0.082 0.000 1.292 113 S CA -0.787 57.541 58.200 0.212 0.000 1.010 113 S CB 1.152 64.435 63.200 0.138 0.000 0.944 113 S HN 0.421 nan 8.310 nan 0.000 0.536 114 V N -1.118 118.816 119.914 0.034 0.000 3.074 114 V HA 0.703 4.823 4.120 0.000 0.000 0.314 114 V C -0.410 175.663 176.094 -0.035 0.000 1.117 114 V CA -1.399 60.889 62.300 -0.019 0.000 1.014 114 V CB 1.726 33.509 31.823 -0.067 0.000 1.057 114 V HN 1.088 nan 8.190 nan 0.000 0.438 115 R N 2.029 122.501 120.500 -0.046 0.000 2.255 115 R HA 0.616 4.956 4.340 0.000 0.000 0.326 115 R C -1.718 174.533 176.300 -0.081 0.000 0.986 115 R CA -0.656 55.412 56.100 -0.054 0.000 0.847 115 R CB 1.215 31.494 30.300 -0.035 0.000 1.111 115 R HN 0.695 nan 8.270 nan 0.000 0.452 116 L N 3.361 124.523 121.223 -0.102 0.000 2.309 116 L HA 0.385 4.725 4.340 0.000 0.000 0.282 116 L C -0.228 176.613 176.870 -0.048 0.000 1.036 116 L CA -0.386 54.400 54.840 -0.090 0.000 0.806 116 L CB 1.486 43.485 42.059 -0.100 0.000 1.220 116 L HN 0.637 nan 8.230 nan 0.000 0.429 117 E N 1.958 122.206 120.200 0.079 0.000 2.156 117 E HA 0.418 4.768 4.350 0.000 0.000 0.279 117 E C -0.494 176.058 176.600 -0.080 0.000 0.965 117 E CA -0.325 56.065 56.400 -0.016 0.000 0.789 117 E CB 1.004 30.715 29.700 0.019 0.000 1.098 117 E HN 0.371 nan 8.360 nan 0.000 0.397 118 I N 3.352 123.809 120.570 -0.189 0.000 2.710 118 I HA 0.062 4.232 4.170 0.000 0.000 0.286 118 I C 1.504 177.528 176.117 -0.154 0.000 1.181 118 I CA 1.670 62.830 61.300 -0.232 0.000 1.430 118 I CB 0.457 38.294 38.000 -0.271 0.000 1.367 118 I HN 0.906 nan 8.210 nan 0.000 0.577 119 G N 4.294 112.988 108.800 -0.177 0.000 2.284 119 G HA2 -0.232 3.728 3.960 0.000 0.000 0.230 119 G HA3 -0.232 3.728 3.960 0.000 0.000 0.230 119 G C 0.410 175.284 174.900 -0.043 0.000 1.021 119 G CA -0.367 44.683 45.100 -0.083 0.000 0.619 119 G HN 0.463 nan 8.290 nan 0.000 0.510 120 K N 1.303 121.615 120.400 -0.147 0.000 2.168 120 K HA 0.671 4.991 4.320 0.000 0.000 0.258 120 K C 0.269 176.645 176.600 -0.373 0.000 1.010 120 K CA 0.470 56.596 56.287 -0.268 0.000 0.929 120 K CB 1.091 33.374 32.500 -0.363 0.000 0.998 120 K HN 0.379 nan 8.250 nan 0.000 0.479 121 T N 1.886 116.125 114.554 -0.526 0.000 2.881 121 T HA 0.634 4.984 4.350 0.000 0.000 0.290 121 T C -1.403 172.864 174.700 -0.721 0.000 1.000 121 T CA -0.566 61.259 62.100 -0.459 0.000 0.978 121 T CB 0.157 69.016 68.868 -0.015 0.000 0.997 121 T HN 0.326 nan 8.240 nan 0.000 0.443 122 Y N 1.977 121.955 120.300 -0.537 0.000 2.602 122 Y HA 0.544 5.094 4.550 0.000 0.000 0.342 122 Y C -0.021 175.692 175.900 -0.311 0.000 1.029 122 Y CA -1.167 56.671 58.100 -0.436 0.000 1.080 122 Y CB 1.478 39.608 38.460 -0.550 0.000 1.284 122 Y HN 0.767 nan 8.280 nan 0.000 0.485 123 D N 0.463 120.894 120.400 0.052 0.000 2.168 123 D HA 0.475 5.115 4.640 0.000 0.000 0.246 123 D C -0.919 175.514 176.300 0.222 0.000 1.050 123 D CA -0.472 53.543 54.000 0.026 0.000 0.857 123 D CB 0.897 41.647 40.800 -0.084 0.000 1.169 123 D HN 0.327 nan 8.370 nan 0.000 0.453 124 F N -0.652 119.415 119.950 0.195 0.000 2.613 124 F HA 0.802 5.329 4.527 -0.000 0.000 0.342 124 F C -0.424 175.440 175.800 0.107 0.000 1.066 124 F CA -1.514 56.599 58.000 0.188 0.000 1.002 124 F CB 1.606 40.747 39.000 0.235 0.000 1.319 124 F HN 0.398 nan 8.300 nan 0.000 0.495 125 R N 1.200 121.917 120.500 0.361 0.000 2.515 125 R HA 0.673 5.013 4.340 0.000 0.000 0.278 125 R C -2.495 173.973 176.300 0.279 0.000 1.107 125 R CA -0.602 55.640 56.100 0.237 0.000 0.945 125 R CB 2.229 32.660 30.300 0.218 0.000 1.219 125 R HN 0.750 nan 8.270 nan 0.000 0.434 126 V N 4.362 124.396 119.914 0.200 0.000 2.540 126 V HA 0.505 4.625 4.120 0.000 0.000 0.302 126 V C -0.606 175.522 176.094 0.057 0.000 1.035 126 V CA -0.843 61.511 62.300 0.090 0.000 0.873 126 V CB 1.993 33.841 31.823 0.040 0.000 0.992 126 V HN 0.473 nan 8.190 nan 0.000 0.428 127 V N 6.290 126.230 119.914 0.042 0.000 2.378 127 V HA 0.476 4.596 4.120 0.000 0.000 0.288 127 V C -0.233 175.887 176.094 0.043 0.000 1.016 127 V CA -0.329 62.005 62.300 0.056 0.000 0.840 127 V CB 1.478 33.359 31.823 0.096 0.000 0.994 127 V HN 0.634 nan 8.190 nan 0.000 0.431 128 L N 4.770 126.012 121.223 0.031 0.000 2.322 128 L HA 0.621 4.961 4.340 0.000 0.000 0.279 128 L C 0.083 177.084 176.870 0.217 0.000 1.036 128 L CA -0.631 54.252 54.840 0.071 0.000 0.807 128 L CB 1.651 43.612 42.059 -0.163 0.000 1.226 128 L HN 0.449 nan 8.230 nan 0.000 0.433 129 K N 1.965 122.554 120.400 0.315 0.000 2.235 129 K HA 0.580 4.900 4.320 0.000 0.000 0.266 129 K C -0.572 176.298 176.600 0.451 0.000 0.980 129 K CA -0.564 55.946 56.287 0.371 0.000 0.849 129 K CB 1.841 34.549 32.500 0.347 0.000 1.098 129 K HN 0.733 nan 8.250 nan 0.000 0.445 130 A N 3.640 126.692 122.820 0.386 0.000 2.488 130 A HA 0.121 4.441 4.320 0.000 0.000 0.249 130 A C 0.758 178.283 177.584 -0.098 0.000 1.083 130 A CA 0.145 52.172 52.037 -0.016 0.000 0.768 130 A CB 0.359 19.384 19.000 0.042 0.000 1.017 130 A HN 1.034 nan 8.150 nan 0.000 0.496 131 R N 1.072 121.311 120.500 -0.436 0.000 2.573 131 R HA 0.177 4.517 4.340 0.000 0.000 0.224 131 R C 0.260 176.314 176.300 -0.410 0.000 0.904 131 R CA 0.045 55.755 56.100 -0.651 0.000 0.995 131 R CB 0.483 30.082 30.300 -1.168 0.000 1.430 131 R HN 0.754 nan 8.270 nan 0.000 0.631 132 R N 1.401 121.695 120.500 -0.343 0.000 2.599 132 R HA 0.430 4.770 4.340 0.000 0.000 0.295 132 R C -2.717 173.675 176.300 0.154 0.000 0.963 132 R CA -2.217 53.815 56.100 -0.115 0.000 0.883 132 R CB 2.224 32.411 30.300 -0.189 0.000 1.171 132 R HN 0.007 nan 8.270 nan 0.000 0.450 133 P HA 0.294 nan 4.420 nan 0.000 0.275 133 P C -0.466 176.939 177.300 0.174 0.000 1.228 133 P CA 0.023 63.209 63.100 0.144 0.000 0.786 133 P CB 1.164 32.903 31.700 0.065 0.000 0.927 134 G N 1.388 110.114 108.800 -0.123 0.000 2.361 134 G HA2 0.102 4.062 3.960 0.000 0.000 0.331 134 G HA3 0.102 4.062 3.960 0.000 0.000 0.331 134 G C -2.111 172.163 174.900 -1.044 0.000 1.324 134 G CA -0.834 43.869 45.100 -0.662 0.000 0.984 134 G HN 0.408 nan 8.290 nan 0.000 0.586 135 D N 0.361 120.147 120.400 -1.024 0.000 2.373 135 D HA 0.503 5.143 4.640 0.000 0.000 0.227 135 D C -0.629 175.466 176.300 -0.343 0.000 1.091 135 D CA 0.306 53.976 54.000 -0.550 0.000 0.840 135 D CB 0.575 41.171 40.800 -0.340 0.000 1.060 135 D HN 0.449 nan 8.370 nan 0.000 0.502 136 W N 0.401 121.956 121.300 0.426 0.000 2.632 136 W HA 0.275 4.935 4.660 -0.000 0.000 0.328 136 W C 0.599 177.261 176.519 0.240 0.000 1.044 136 W CA -1.110 56.437 57.345 0.336 0.000 1.225 136 W CB 1.399 31.023 29.460 0.273 0.000 1.396 136 W HN 0.264 nan 8.180 nan 0.000 0.499 137 H N 2.633 121.621 119.070 -0.135 0.000 2.820 137 H HA 0.369 4.925 4.556 0.000 0.000 0.278 137 H C -0.761 174.370 175.328 -0.327 0.000 1.142 137 H CA -0.403 55.197 56.048 -0.748 0.000 1.346 137 H CB 0.657 29.665 29.762 -1.256 0.000 1.438 137 H HN 0.147 nan 8.280 nan 0.000 0.473 138 V N 6.367 126.089 119.914 -0.320 0.000 2.394 138 V HA 0.195 4.315 4.120 0.000 0.000 0.282 138 V C 0.236 176.118 176.094 -0.353 0.000 1.031 138 V CA -0.686 61.497 62.300 -0.195 0.000 0.881 138 V CB 1.288 33.038 31.823 -0.122 0.000 0.982 138 V HN 0.793 nan 8.190 nan 0.000 0.451 139 H N 1.851 120.776 119.070 -0.241 0.000 2.651 139 H HA 0.491 5.047 4.556 0.000 0.000 0.353 139 H C -0.525 174.632 175.328 -0.285 0.000 1.178 139 H CA -0.698 55.187 56.048 -0.272 0.000 1.224 139 H CB 2.337 31.929 29.762 -0.282 0.000 1.702 139 H HN 0.561 nan 8.280 nan 0.000 0.550 140 T N 3.005 117.381 114.554 -0.297 0.000 2.753 140 T HA 0.303 4.653 4.350 0.000 0.000 0.297 140 T C 0.825 175.113 174.700 -0.687 0.000 0.981 140 T CA -0.739 61.040 62.100 -0.535 0.000 0.956 140 T CB 0.243 68.592 68.868 -0.864 0.000 0.936 140 T HN 0.414 nan 8.240 nan 0.000 0.463 141 M N 1.663 121.030 119.600 -0.389 0.000 2.799 141 M HA 0.916 5.396 4.480 0.000 0.000 0.274 141 M C -0.859 175.383 176.300 -0.096 0.000 1.137 141 M CA -1.222 53.933 55.300 -0.241 0.000 0.897 141 M CB 1.374 33.890 32.600 -0.141 0.000 1.567 141 M HN 0.461 nan 8.290 nan 0.000 0.536 142 M N 2.051 121.670 119.600 0.032 0.000 2.265 142 M HA 0.428 4.908 4.480 0.000 0.000 0.251 142 M C -2.319 174.027 176.300 0.076 0.000 1.005 142 M CA -0.295 55.026 55.300 0.034 0.000 0.998 142 M CB 1.568 34.226 32.600 0.096 0.000 2.070 142 M HN 0.706 nan 8.290 nan 0.000 0.476 143 N N 3.470 122.235 118.700 0.110 0.000 2.426 143 N HA 0.547 5.287 4.740 0.000 0.000 0.275 143 N C -1.326 174.259 175.510 0.125 0.000 1.019 143 N CA -0.272 52.855 53.050 0.128 0.000 0.941 143 N CB 2.125 40.712 38.487 0.167 0.000 1.123 143 N HN 0.504 nan 8.380 nan 0.000 0.486 144 V N 3.344 123.328 119.914 0.115 0.000 2.350 144 V HA 0.049 4.169 4.120 0.000 0.000 0.285 144 V C 0.993 177.148 176.094 0.102 0.000 1.014 144 V CA -0.372 62.008 62.300 0.132 0.000 0.831 144 V CB 1.126 33.083 31.823 0.224 0.000 1.000 144 V HN 0.729 nan 8.190 nan 0.000 0.433 145 Q N 4.790 124.637 119.800 0.079 0.000 2.632 145 Q HA -0.273 4.067 4.340 0.000 0.000 0.459 145 Q C 0.892 176.927 176.000 0.058 0.000 0.530 145 Q CA 2.432 58.271 55.803 0.060 0.000 1.014 145 Q CB -1.460 27.314 28.738 0.060 0.000 1.769 145 Q HN 1.053 nan 8.270 nan 0.000 1.079 146 G N -0.404 108.443 108.800 0.077 0.000 2.370 146 G HA2 0.589 4.549 3.960 0.000 0.000 0.317 146 G HA3 0.589 4.549 3.960 0.000 0.000 0.317 146 G C -0.113 174.832 174.900 0.075 0.000 1.162 146 G CA 0.365 45.506 45.100 0.067 0.000 0.922 146 G HN 1.312 nan 8.290 nan 0.000 0.454 147 G N 0.483 109.312 108.800 0.048 0.000 3.255 147 G HA2 0.505 4.465 3.960 0.000 0.000 0.673 147 G HA3 0.505 4.465 3.960 0.000 0.000 0.673 147 G C 0.651 175.569 174.900 0.030 0.000 0.995 147 G CA 0.378 45.497 45.100 0.031 0.000 0.988 147 G HN 2.665 nan 8.290 nan 0.000 0.540 148 G N 2.588 111.394 108.800 0.010 0.000 3.338 148 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 148 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 148 G C -2.182 172.730 174.900 0.021 0.000 1.053 148 G CA -0.036 45.063 45.100 -0.002 0.000 0.852 148 G HN 1.175 nan 8.290 nan 0.000 0.545 149 P HA 0.515 nan 4.420 nan 0.000 0.293 149 P C 0.145 177.454 177.300 0.014 0.000 1.313 149 P CA -0.456 62.652 63.100 0.013 0.000 0.787 149 P CB 0.868 32.559 31.700 -0.014 0.000 0.910 150 I N 4.978 125.584 120.570 0.059 0.000 2.287 150 I HA 0.265 4.435 4.170 0.000 0.000 0.290 150 I C 0.298 176.501 176.117 0.143 0.000 1.069 150 I CA -0.369 60.993 61.300 0.103 0.000 1.237 150 I CB 0.229 38.324 38.000 0.158 0.000 1.418 150 I HN 0.146 nan 8.210 nan 0.000 0.481 151 I N 6.190 126.792 120.570 0.054 0.000 2.291 151 I HA 0.274 4.444 4.170 0.000 0.000 0.290 151 I C 1.246 177.310 176.117 -0.089 0.000 1.050 151 I CA -0.257 60.994 61.300 -0.081 0.000 1.245 151 I CB 0.766 38.656 38.000 -0.184 0.000 1.405 151 I HN 0.543 nan 8.210 nan 0.000 0.478 152 G N 7.698 116.239 108.800 -0.431 0.000 2.647 152 G HA2 0.207 4.167 3.960 0.000 0.000 0.271 152 G HA3 0.207 4.167 3.960 0.000 0.000 0.271 152 G C -2.465 172.286 174.900 -0.249 0.000 1.300 152 G CA -0.767 43.823 45.100 -0.850 0.000 0.997 152 G HN 0.348 nan 8.290 nan 0.000 0.533 153 P HA 0.206 nan 4.420 nan 0.000 0.269 153 P C 0.078 177.191 177.300 -0.312 0.000 1.209 153 P CA 0.128 63.165 63.100 -0.106 0.000 0.776 153 P CB 0.891 32.569 31.700 -0.038 0.000 0.876 154 G N 1.839 110.262 108.800 -0.629 0.000 2.343 154 G HA2 0.493 4.453 3.960 0.000 0.000 0.319 154 G HA3 0.493 4.453 3.960 0.000 0.000 0.319 154 G C -0.922 173.294 174.900 -1.140 0.000 1.126 154 G CA -0.525 43.700 45.100 -1.457 0.000 0.889 154 G HN 0.472 nan 8.290 nan 0.000 0.457 155 K N 1.737 121.550 120.400 -0.978 0.000 2.207 155 K HA 0.416 4.736 4.320 0.000 0.000 0.255 155 K C -1.130 175.179 176.600 -0.484 0.000 0.941 155 K CA -0.970 54.831 56.287 -0.810 0.000 0.825 155 K CB 1.455 33.136 32.500 -1.364 0.000 1.119 155 K HN 0.498 nan 8.250 nan 0.000 0.430 156 W N 5.186 126.435 121.300 -0.084 0.000 2.345 156 W HA 0.361 5.021 4.660 0.000 0.000 0.308 156 W C -0.287 176.212 176.519 -0.033 0.000 1.273 156 W CA -0.452 56.937 57.345 0.072 0.000 1.243 156 W CB 0.576 30.061 29.460 0.041 0.000 1.260 156 W HN 0.282 nan 8.180 nan 0.000 0.509 157 I N 3.279 124.040 120.570 0.318 0.000 2.474 157 I HA 0.365 4.535 4.170 0.000 0.000 0.294 157 I C -0.076 176.237 176.117 0.326 0.000 1.005 157 I CA -0.898 60.572 61.300 0.282 0.000 1.113 157 I CB 1.932 40.107 38.000 0.292 0.000 1.289 157 I HN 0.144 nan 8.210 nan 0.000 0.436 158 T N 5.057 119.735 114.554 0.206 0.000 2.794 158 T HA 0.457 4.807 4.350 0.000 0.000 0.280 158 T C -0.266 174.513 174.700 0.132 0.000 0.987 158 T CA -0.463 61.692 62.100 0.092 0.000 0.993 158 T CB 1.820 70.691 68.868 0.005 0.000 0.939 158 T HN 0.193 nan 8.240 nan 0.000 0.449 159 V N 4.312 124.279 119.914 0.089 0.000 2.370 159 V HA 0.338 4.458 4.120 0.000 0.000 0.283 159 V C 0.150 176.269 176.094 0.042 0.000 1.023 159 V CA -0.802 61.554 62.300 0.092 0.000 0.857 159 V CB 1.289 33.161 31.823 0.082 0.000 0.985 159 V HN 0.833 nan 8.190 nan 0.000 0.443 160 E N 3.355 123.583 120.200 0.047 0.000 2.191 160 E HA 0.772 5.122 4.350 0.000 0.000 0.278 160 E C 0.354 176.979 176.600 0.041 0.000 0.972 160 E CA -0.215 56.203 56.400 0.030 0.000 0.804 160 E CB 2.394 32.110 29.700 0.027 0.000 1.110 160 E HN 0.932 nan 8.360 nan 0.000 0.394 161 G N 1.264 110.085 108.800 0.035 0.000 2.320 161 G HA2 0.018 3.978 3.960 0.000 0.000 0.274 161 G HA3 0.018 3.978 3.960 0.000 0.000 0.274 161 G C -1.165 173.760 174.900 0.042 0.000 1.324 161 G CA -0.840 44.286 45.100 0.043 0.000 0.957 161 G HN 0.382 nan 8.290 nan 0.000 0.481 162 S N -0.403 115.328 115.700 0.052 0.000 2.500 162 S HA 0.471 4.941 4.470 0.000 0.000 0.301 162 S C 1.166 175.805 174.600 0.065 0.000 1.092 162 S CA 0.088 58.318 58.200 0.050 0.000 1.030 162 S CB 1.659 64.887 63.200 0.046 0.000 1.031 162 S HN 0.782 nan 8.310 nan 0.000 0.483 163 M N 2.852 122.484 119.600 0.053 0.000 2.213 163 M HA -0.130 4.350 4.480 0.000 0.000 0.263 163 M C 1.822 178.185 176.300 0.105 0.000 1.062 163 M CA 1.758 57.094 55.300 0.059 0.000 1.105 163 M CB -0.292 32.320 32.600 0.019 0.000 1.385 163 M HN 0.755 nan 8.290 nan 0.000 0.417 164 S N -0.258 115.490 115.700 0.080 0.000 2.493 164 S HA -0.123 4.347 4.470 0.000 0.000 0.243 164 S C 1.504 176.158 174.600 0.089 0.000 0.991 164 S CA 1.050 59.297 58.200 0.079 0.000 0.957 164 S CB -0.545 62.689 63.200 0.055 0.000 0.756 164 S HN 0.543 nan 8.310 nan 0.000 0.521 165 E N 0.517 120.779 120.200 0.105 0.000 2.299 165 E HA 0.259 4.609 4.350 0.000 0.000 0.193 165 E C 0.196 176.870 176.600 0.122 0.000 0.998 165 E CA -0.184 56.273 56.400 0.096 0.000 0.851 165 E CB -0.157 29.596 29.700 0.088 0.000 0.795 165 E HN 0.649 nan 8.360 nan 0.000 0.492 166 F N 2.467 122.427 119.950 0.016 0.000 2.471 166 F HA 0.139 4.666 4.527 0.000 0.000 0.353 166 F C 0.308 176.120 175.800 0.019 0.000 1.113 166 F CA 0.048 58.057 58.000 0.015 0.000 1.262 166 F CB 0.474 39.477 39.000 0.005 0.000 1.146 166 F HN -0.301 nan 8.300 nan 0.000 0.578 167 R N 4.011 123.998 120.500 -0.855 0.000 2.621 167 R HA 0.239 4.579 4.340 0.000 0.000 0.284 167 R C -1.593 174.190 176.300 -0.863 0.000 0.998 167 R CA -1.012 54.727 56.100 -0.602 0.000 0.895 167 R CB 1.560 31.689 30.300 -0.284 0.000 1.195 167 R HN 0.569 nan 8.270 nan 0.000 0.450 168 N N 3.018 121.440 118.700 -0.464 0.000 2.746 168 N HA 0.284 5.024 4.740 0.000 0.000 0.250 168 N C -2.652 172.783 175.510 -0.125 0.000 1.146 168 N CA -1.862 51.031 53.050 -0.262 0.000 0.828 168 N CB 1.330 39.791 38.487 -0.042 0.000 1.158 168 N HN 0.219 nan 8.380 nan 0.000 0.519 169 P HA 0.242 nan 4.420 nan 0.000 0.284 169 P C -0.915 176.346 177.300 -0.067 0.000 1.253 169 P CA -0.468 62.583 63.100 -0.082 0.000 0.800 169 P CB 1.977 33.632 31.700 -0.074 0.000 0.961 170 V N 2.683 122.552 119.914 -0.076 0.000 2.777 170 V HA 0.421 4.541 4.120 0.000 0.000 0.306 170 V C -1.028 175.016 176.094 -0.082 0.000 1.112 170 V CA -0.319 61.937 62.300 -0.073 0.000 0.917 170 V CB 2.357 34.131 31.823 -0.082 0.000 1.018 170 V HN 0.539 nan 8.190 nan 0.000 0.426 171 T N 4.872 119.392 114.554 -0.056 0.000 2.767 171 T HA 0.516 4.866 4.350 0.000 0.000 0.288 171 T C 0.212 174.885 174.700 -0.044 0.000 0.963 171 T CA 0.093 62.165 62.100 -0.046 0.000 1.019 171 T CB 0.989 69.841 68.868 -0.027 0.000 0.923 171 T HN 1.062 nan 8.240 nan 0.000 0.468 172 T N 0.765 115.291 114.554 -0.046 0.000 2.874 172 T HA 0.395 4.745 4.350 0.000 0.000 0.281 172 T C 1.198 175.892 174.700 -0.010 0.000 0.994 172 T CA -0.965 61.116 62.100 -0.032 0.000 1.015 172 T CB 0.467 69.319 68.868 -0.027 0.000 1.028 172 T HN 0.429 nan 8.240 nan 0.000 0.523 173 L N 0.881 122.103 121.223 -0.001 0.000 2.749 173 L HA 0.086 4.426 4.340 0.000 0.000 0.245 173 L C 1.969 178.845 176.870 0.010 0.000 1.156 173 L CA 0.555 55.398 54.840 0.005 0.000 0.890 173 L CB -0.602 41.462 42.059 0.008 0.000 1.036 173 L HN 0.853 nan 8.230 nan 0.000 0.441 174 T N -1.226 113.335 114.554 0.012 0.000 3.132 174 T HA 0.298 4.648 4.350 0.000 0.000 0.274 174 T C 1.325 176.032 174.700 0.012 0.000 1.011 174 T CA 0.631 62.743 62.100 0.019 0.000 0.899 174 T CB 0.604 69.496 68.868 0.040 0.000 1.089 174 T HN 0.560 nan 8.240 nan 0.000 0.543 175 G N 2.043 110.846 108.800 0.005 0.000 2.454 175 G HA2 -0.278 3.682 3.960 0.000 0.000 0.225 175 G HA3 -0.278 3.682 3.960 0.000 0.000 0.225 175 G C 0.169 175.069 174.900 0.000 0.000 1.138 175 G CA 0.160 45.261 45.100 0.001 0.000 0.667 175 G HN 0.639 nan 8.290 nan 0.000 0.512 176 Q N 0.610 120.413 119.800 0.006 0.000 2.354 176 Q HA 0.656 4.996 4.340 0.000 0.000 0.244 176 Q C -0.593 175.396 176.000 -0.018 0.000 0.969 176 Q CA 0.351 56.158 55.803 0.007 0.000 0.885 176 Q CB 1.101 29.861 28.738 0.037 0.000 1.241 176 Q HN 0.109 nan 8.270 nan 0.000 0.461 177 T N 1.847 116.390 114.554 -0.018 0.000 2.864 177 T HA 0.491 4.841 4.350 0.000 0.000 0.299 177 T C -0.780 173.898 174.700 -0.037 0.000 1.011 177 T CA -0.672 61.406 62.100 -0.038 0.000 0.975 177 T CB 0.841 69.694 68.868 -0.024 0.000 0.962 177 T HN 0.544 nan 8.240 nan 0.000 0.448 178 V N 0.913 120.773 119.914 -0.090 0.000 3.019 178 V HA 0.787 4.907 4.120 0.000 0.000 0.317 178 V C -0.669 175.390 176.094 -0.058 0.000 1.094 178 V CA -1.052 61.202 62.300 -0.076 0.000 1.000 178 V CB 2.197 33.847 31.823 -0.288 0.000 1.060 178 V HN 0.622 nan 8.190 nan 0.000 0.443 179 D N 1.728 122.140 120.400 0.019 0.000 2.427 179 D HA 0.303 4.943 4.640 0.000 0.000 0.226 179 D C 0.703 177.042 176.300 0.065 0.000 1.076 179 D CA -0.474 53.533 54.000 0.013 0.000 0.849 179 D CB 1.555 42.364 40.800 0.015 0.000 1.052 179 D HN 0.447 nan 8.370 nan 0.000 0.515 180 L N 3.405 124.646 121.223 0.032 0.000 2.263 180 L HA -0.121 4.219 4.340 0.000 0.000 0.216 180 L C 1.999 178.942 176.870 0.120 0.000 1.111 180 L CA 1.322 56.209 54.840 0.078 0.000 0.773 180 L CB -0.459 41.628 42.059 0.047 0.000 0.906 180 L HN 0.524 nan 8.230 nan 0.000 0.439 181 E N -0.155 120.118 120.200 0.122 0.000 2.338 181 E HA -0.125 4.225 4.350 0.000 0.000 0.197 181 E C 1.082 177.750 176.600 0.113 0.000 1.007 181 E CA 1.134 57.622 56.400 0.146 0.000 0.849 181 E CB -0.037 29.773 29.700 0.184 0.000 0.774 181 E HN 0.842 nan 8.360 nan 0.000 0.506 182 N N -2.365 116.405 118.700 0.117 0.000 1.899 182 N HA -0.082 4.658 4.740 0.000 0.000 0.223 182 N C 0.088 175.667 175.510 0.115 0.000 1.411 182 N CA -0.292 52.815 53.050 0.095 0.000 0.737 182 N CB -0.269 38.271 38.487 0.088 0.000 1.100 182 N HN -0.057 nan 8.380 nan 0.000 0.527 183 Y N 2.909 123.221 120.300 0.020 0.000 2.702 183 Y HA -0.081 4.469 4.550 0.000 0.000 0.336 183 Y C 1.247 177.150 175.900 0.006 0.000 1.235 183 Y CA 1.166 59.278 58.100 0.020 0.000 1.492 183 Y CB 0.355 38.826 38.460 0.020 0.000 1.308 183 Y HN 0.271 nan 8.280 nan 0.000 0.589 184 N N 1.786 120.138 118.700 -0.580 0.000 2.732 184 N HA -0.312 4.428 4.740 0.000 0.000 0.250 184 N C 0.992 176.380 175.510 -0.203 0.000 1.097 184 N CA 1.514 54.277 53.050 -0.477 0.000 0.812 184 N CB -0.935 37.215 38.487 -0.562 0.000 1.148 184 N HN 0.901 nan 8.380 nan 0.000 0.572 185 E N -0.962 119.157 120.200 -0.135 0.000 2.028 185 E HA -0.048 4.302 4.350 0.000 0.000 0.190 185 E C 1.909 178.402 176.600 -0.178 0.000 0.984 185 E CA 1.248 57.545 56.400 -0.171 0.000 0.800 185 E CB -0.491 29.163 29.700 -0.076 0.000 0.758 185 E HN 0.511 nan 8.360 nan 0.000 0.448 186 G N 0.863 109.664 108.800 0.002 0.000 2.408 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 186 G C 1.442 176.434 174.900 0.152 0.000 1.150 186 G CA 0.885 46.073 45.100 0.147 0.000 0.776 186 G HN 0.237 nan 8.290 nan 0.000 0.542 187 N N 0.550 119.292 118.700 0.071 0.000 2.061 187 N HA -0.137 4.603 4.740 0.000 0.000 0.193 187 N C 2.207 177.873 175.510 0.260 0.000 1.030 187 N CA 2.250 55.376 53.050 0.126 0.000 0.856 187 N CB -0.599 37.931 38.487 0.072 0.000 1.023 187 N HN 0.210 nan 8.380 nan 0.000 0.424 188 T N -0.175 114.458 114.554 0.131 0.000 2.652 188 T HA -0.138 4.212 4.350 0.000 0.000 0.267 188 T C 1.332 176.212 174.700 0.300 0.000 1.039 188 T CA 1.462 63.662 62.100 0.166 0.000 1.153 188 T CB -0.575 68.235 68.868 -0.095 0.000 0.863 188 T HN 0.216 nan 8.240 nan 0.000 0.428 189 Y N 0.803 121.223 120.300 0.199 0.000 2.014 189 Y HA -0.146 4.404 4.550 0.000 0.000 0.272 189 Y C 2.179 178.206 175.900 0.210 0.000 1.164 189 Y CA 0.576 58.779 58.100 0.171 0.000 1.114 189 Y CB -1.456 37.059 38.460 0.092 0.000 0.961 189 Y HN 0.193 nan 8.280 nan 0.000 0.489 190 F N -0.833 119.226 119.950 0.182 0.000 2.039 190 F HA -0.372 4.155 4.527 -0.000 0.000 0.296 190 F C 2.069 177.832 175.800 -0.061 0.000 1.119 190 F CA 2.030 59.991 58.000 -0.066 0.000 1.211 190 F CB -0.991 37.807 39.000 -0.336 0.000 0.956 190 F HN 0.104 nan 8.300 nan 0.000 0.496 191 W N -0.511 121.140 121.300 0.586 0.000 2.335 191 W HA -0.210 4.450 4.660 0.000 0.000 0.311 191 W C 2.713 179.468 176.519 0.394 0.000 1.213 191 W CA 1.876 59.511 57.345 0.482 0.000 1.274 191 W CB -0.985 28.741 29.460 0.443 0.000 1.148 191 W HN 0.149 nan 8.180 nan 0.000 0.498 192 H N -0.744 118.654 119.070 0.547 0.000 2.321 192 H HA -0.131 4.425 4.556 0.000 0.000 0.300 192 H C 2.240 177.780 175.328 0.352 0.000 1.087 192 H CA 2.302 58.622 56.048 0.453 0.000 1.319 192 H CB -0.782 29.189 29.762 0.347 0.000 1.379 192 H HN 0.102 nan 8.280 nan 0.000 0.501 193 A N 0.397 123.393 122.820 0.294 0.000 1.865 193 A HA -0.226 4.094 4.320 0.000 0.000 0.217 193 A C 2.258 179.869 177.584 0.045 0.000 1.191 193 A CA 1.725 53.827 52.037 0.108 0.000 0.623 193 A CB -1.201 17.768 19.000 -0.052 0.000 0.826 193 A HN 0.496 nan 8.150 nan 0.000 0.444 194 F N -0.870 118.886 119.950 -0.324 0.000 2.065 194 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 194 F C 2.098 177.763 175.800 -0.226 0.000 1.112 194 F CA 2.195 59.897 58.000 -0.497 0.000 1.212 194 F CB -0.429 38.028 39.000 -0.905 0.000 0.975 194 F HN 0.412 nan 8.300 nan 0.000 0.476 195 W N -0.957 120.466 121.300 0.204 0.000 2.388 195 W HA -0.146 4.514 4.660 0.000 0.000 0.294 195 W C 2.395 178.945 176.519 0.052 0.000 1.212 195 W CA 0.892 58.297 57.345 0.101 0.000 1.271 195 W CB -0.856 28.731 29.460 0.212 0.000 1.126 195 W HN 0.081 nan 8.180 nan 0.000 0.535 196 F N 1.135 121.227 119.950 0.237 0.000 2.095 196 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 196 F C 2.432 178.278 175.800 0.076 0.000 1.104 196 F CA 2.243 60.337 58.000 0.157 0.000 1.232 196 F CB -0.829 38.258 39.000 0.145 0.000 0.987 196 F HN -0.132 nan 8.300 nan 0.000 0.475 197 A N 0.722 123.663 122.820 0.203 0.000 1.884 197 A HA -0.254 4.066 4.320 0.000 0.000 0.219 197 A C 2.256 179.834 177.584 -0.010 0.000 1.197 197 A CA 2.297 54.365 52.037 0.051 0.000 0.637 197 A CB -1.361 17.579 19.000 -0.099 0.000 0.827 197 A HN 0.494 nan 8.150 nan 0.000 0.450 198 I N -0.431 120.081 120.570 -0.097 0.000 2.118 198 I HA -0.295 3.875 4.170 0.000 0.000 0.241 198 I C 2.756 178.987 176.117 0.190 0.000 1.070 198 I CA 1.382 62.718 61.300 0.060 0.000 1.327 198 I CB -0.802 37.227 38.000 0.048 0.000 1.034 198 I HN 0.435 nan 8.210 nan 0.000 0.405 199 G N 0.411 109.262 108.800 0.084 0.000 2.513 199 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 199 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 199 G C 1.669 176.582 174.900 0.020 0.000 1.160 199 G CA 1.264 46.369 45.100 0.009 0.000 0.767 199 G HN 0.274 nan 8.290 nan 0.000 0.571 200 V N 1.719 121.604 119.914 -0.048 0.000 2.233 200 V HA -0.165 3.955 4.120 0.000 0.000 0.247 200 V C 3.364 179.525 176.094 0.111 0.000 1.050 200 V CA 2.213 64.525 62.300 0.022 0.000 1.010 200 V CB -1.249 30.617 31.823 0.071 0.000 0.637 200 V HN 0.519 nan 8.190 nan 0.000 0.444 201 A N 0.088 123.005 122.820 0.162 0.000 1.896 201 A HA -0.340 3.980 4.320 0.000 0.000 0.220 201 A C 2.185 179.955 177.584 0.311 0.000 1.206 201 A CA 2.557 54.743 52.037 0.249 0.000 0.647 201 A CB -1.124 18.066 19.000 0.318 0.000 0.828 201 A HN 0.817 nan 8.150 nan 0.000 0.455 202 W N 0.567 121.892 121.300 0.043 0.000 2.355 202 W HA -0.183 4.477 4.660 0.000 0.000 0.309 202 W C 1.845 178.422 176.519 0.096 0.000 1.206 202 W CA 1.926 59.147 57.345 -0.206 0.000 1.284 202 W CB -0.303 28.855 29.460 -0.503 0.000 1.145 202 W HN 0.370 nan 8.180 nan 0.000 0.502 203 I N 1.168 121.773 120.570 0.059 0.000 2.163 203 I HA -0.210 3.960 4.170 0.000 0.000 0.240 203 I C 2.831 178.937 176.117 -0.019 0.000 1.081 203 I CA 1.581 62.853 61.300 -0.046 0.000 1.353 203 I CB -1.532 36.471 38.000 0.005 0.000 1.054 203 I HN 0.019 nan 8.210 nan 0.000 0.407 204 G N 0.591 109.408 108.800 0.028 0.000 2.556 204 G HA2 -0.384 3.576 3.960 0.000 0.000 0.220 204 G HA3 -0.384 3.576 3.960 0.000 0.000 0.220 204 G C 1.673 176.563 174.900 -0.017 0.000 1.156 204 G CA 1.412 46.525 45.100 0.021 0.000 0.766 204 G HN 0.472 nan 8.290 nan 0.000 0.583 205 Y N 0.069 120.281 120.300 -0.148 0.000 2.114 205 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 205 Y C 2.537 178.154 175.900 -0.470 0.000 1.165 205 Y CA 2.089 60.006 58.100 -0.305 0.000 1.148 205 Y CB -0.242 37.992 38.460 -0.377 0.000 0.972 205 Y HN 0.290 nan 8.280 nan 0.000 0.504 206 W N -0.350 120.652 121.300 -0.497 0.000 2.584 206 W HA -0.005 4.655 4.660 0.000 0.000 0.264 206 W C 2.368 178.639 176.519 -0.412 0.000 1.264 206 W CA 1.183 58.190 57.345 -0.564 0.000 1.306 206 W CB -0.324 28.808 29.460 -0.547 0.000 1.110 206 W HN -0.082 nan 8.180 nan 0.000 0.606 207 S N -0.127 115.499 115.700 -0.124 0.000 2.593 207 S HA 0.020 4.490 4.470 0.000 0.000 0.217 207 S C 1.792 176.311 174.600 -0.135 0.000 0.966 207 S CA 0.094 58.219 58.200 -0.124 0.000 0.914 207 S CB -0.073 63.074 63.200 -0.089 0.000 0.776 207 S HN 0.077 nan 8.310 nan 0.000 0.523 208 R N 2.444 122.832 120.500 -0.185 0.000 2.073 208 R HA 0.079 4.419 4.340 0.000 0.000 0.229 208 R C 1.250 177.452 176.300 -0.163 0.000 1.120 208 R CA 0.789 56.790 56.100 -0.165 0.000 0.967 208 R CB -0.436 29.760 30.300 -0.173 0.000 0.862 208 R HN 0.491 nan 8.270 nan 0.000 0.436 209 R N 2.056 122.431 120.500 -0.209 0.000 2.726 209 R HA 0.229 4.569 4.340 0.000 0.000 0.272 209 R C -2.256 173.970 176.300 -0.123 0.000 1.097 209 R CA -1.476 54.530 56.100 -0.157 0.000 1.198 209 R CB -1.124 29.072 30.300 -0.172 0.000 1.114 209 R HN -0.059 nan 8.270 nan 0.000 0.550 210 P HA 0.146 nan 4.420 nan 0.000 0.275 210 P C 0.378 177.598 177.300 -0.133 0.000 1.227 210 P CA -0.169 62.879 63.100 -0.087 0.000 0.781 210 P CB 0.764 32.434 31.700 -0.050 0.000 0.906 211 I N 0.820 121.270 120.570 -0.200 0.000 2.385 211 I HA -0.060 4.110 4.170 0.000 0.000 0.244 211 I C 1.605 177.390 176.117 -0.553 0.000 1.089 211 I CA 1.190 62.211 61.300 -0.465 0.000 1.410 211 I CB -0.330 37.254 38.000 -0.694 0.000 1.117 211 I HN 0.209 nan 8.210 nan 0.000 0.429 212 F N 0.340 120.277 119.950 -0.020 0.000 2.453 212 F HA 0.270 4.797 4.527 0.000 0.000 0.239 212 F C 2.194 177.984 175.800 -0.018 0.000 1.013 212 F CA -0.016 57.972 58.000 -0.021 0.000 1.025 212 F CB -0.450 38.538 39.000 -0.019 0.000 1.214 212 F HN -0.285 nan 8.300 nan 0.000 0.681 213 I N 1.560 122.252 120.570 0.204 0.000 2.194 213 I HA -0.202 3.968 4.170 0.000 0.000 0.246 213 I C -0.703 175.450 176.117 0.061 0.000 1.093 213 I CA 1.301 62.665 61.300 0.107 0.000 1.355 213 I CB -2.023 36.020 38.000 0.072 0.000 1.046 213 I HN 0.162 nan 8.210 nan 0.000 0.413 214 P HA -0.164 nan 4.420 nan 0.000 0.215 214 P C 1.565 178.874 177.300 0.014 0.000 1.157 214 P CA 1.637 64.748 63.100 0.018 0.000 0.868 214 P CB -0.220 31.483 31.700 0.004 0.000 0.788 215 R N -0.490 120.015 120.500 0.008 0.000 2.073 215 R HA -0.074 4.266 4.340 0.000 0.000 0.234 215 R C 2.538 178.848 176.300 0.017 0.000 1.134 215 R CA 0.883 56.981 56.100 -0.002 0.000 0.952 215 R CB -1.248 29.031 30.300 -0.036 0.000 0.850 215 R HN 0.184 nan 8.270 nan 0.000 0.433 216 L N 1.347 122.597 121.223 0.045 0.000 2.013 216 L HA -0.220 4.120 4.340 0.000 0.000 0.212 216 L C 2.020 178.907 176.870 0.028 0.000 1.073 216 L CA 1.909 56.778 54.840 0.049 0.000 0.753 216 L CB -0.492 41.610 42.059 0.071 0.000 0.890 216 L HN 0.276 nan 8.230 nan 0.000 0.432 217 L N -1.201 120.036 121.223 0.024 0.000 2.109 217 L HA -0.216 4.124 4.340 0.000 0.000 0.207 217 L C 2.597 179.474 176.870 0.011 0.000 1.086 217 L CA 0.877 55.726 54.840 0.016 0.000 0.760 217 L CB -0.346 41.722 42.059 0.015 0.000 0.910 217 L HN 0.276 nan 8.230 nan 0.000 0.437 218 M N -0.657 118.949 119.600 0.010 0.000 2.213 218 M HA -0.157 4.323 4.480 0.000 0.000 0.263 218 M C 2.041 178.345 176.300 0.006 0.000 1.062 218 M CA 1.484 56.788 55.300 0.007 0.000 1.105 218 M CB -0.117 32.486 32.600 0.005 0.000 1.385 218 M HN -0.041 nan 8.290 nan 0.000 0.417 219 V N 0.081 119.999 119.914 0.006 0.000 2.358 219 V HA -0.253 3.867 4.120 0.000 0.000 0.246 219 V C 1.722 177.819 176.094 0.006 0.000 1.047 219 V CA 1.743 64.046 62.300 0.005 0.000 1.035 219 V CB -0.689 31.137 31.823 0.004 0.000 0.658 219 V HN 0.429 nan 8.190 nan 0.000 0.452 220 D N 0.545 120.949 120.400 0.007 0.000 1.971 220 D HA 0.017 4.657 4.640 0.000 0.000 0.253 220 D C 1.090 177.393 176.300 0.005 0.000 1.019 220 D CA 1.278 55.282 54.000 0.006 0.000 0.947 220 D CB -0.675 40.129 40.800 0.007 0.000 1.256 220 D HN 0.411 nan 8.370 nan 0.000 0.493 221 A N -0.290 122.533 122.820 0.005 0.000 2.565 221 A HA 0.446 4.766 4.320 0.000 0.000 0.237 221 A C 1.017 178.604 177.584 0.005 0.000 1.053 221 A CA 0.672 52.711 52.037 0.004 0.000 0.755 221 A CB -0.739 18.264 19.000 0.004 0.000 0.980 221 A HN 0.655 nan 8.150 nan 0.000 0.506 222 G N 1.691 110.493 108.800 0.004 0.000 2.915 222 G HA2 0.078 4.038 3.960 0.000 0.000 0.337 222 G HA3 0.078 4.038 3.960 0.000 0.000 0.337 222 G C -0.163 174.740 174.900 0.005 0.000 1.477 222 G CA 0.082 45.184 45.100 0.005 0.000 0.916 222 G HN 1.910 nan 8.290 nan 0.000 0.550 223 R N 0.299 120.803 120.500 0.006 0.000 2.582 223 R HA 0.793 5.133 4.340 0.000 0.000 0.271 223 R C 1.252 177.556 176.300 0.008 0.000 1.078 223 R CA 0.574 56.678 56.100 0.007 0.000 1.127 223 R CB -0.129 30.176 30.300 0.008 0.000 1.038 223 R HN 1.576 nan 8.270 nan 0.000 0.500 224 A N 1.588 124.412 122.820 0.007 0.000 2.582 224 A HA -0.106 4.214 4.320 0.000 0.000 0.183 224 A C 1.068 178.660 177.584 0.014 0.000 1.414 224 A CA 1.442 53.483 52.037 0.007 0.000 0.708 224 A CB -1.204 17.797 19.000 0.002 0.000 1.020 224 A HN 1.040 nan 8.150 nan 0.000 0.517 225 D N -1.494 118.917 120.400 0.019 0.000 4.357 225 D HA -0.407 4.233 4.640 0.000 0.000 0.270 225 D C 0.968 177.290 176.300 0.036 0.000 1.647 225 D CA 2.608 56.627 54.000 0.031 0.000 1.703 225 D CB -1.524 39.293 40.800 0.028 0.000 0.992 225 D HN 0.680 nan 8.370 nan 0.000 0.878 226 E N 0.321 120.536 120.200 0.026 0.000 2.208 226 E HA -0.231 4.119 4.350 0.000 0.000 0.202 226 E C 2.235 178.853 176.600 0.030 0.000 1.014 226 E CA 1.850 58.264 56.400 0.023 0.000 0.819 226 E CB -0.411 29.298 29.700 0.014 0.000 0.735 226 E HN 0.811 nan 8.360 nan 0.000 0.469 227 L N -1.180 120.065 121.223 0.036 0.000 2.354 227 L HA 0.228 4.568 4.340 0.000 0.000 0.212 227 L C 1.359 178.294 176.870 0.110 0.000 1.091 227 L CA 0.165 55.034 54.840 0.049 0.000 0.828 227 L CB -0.268 41.808 42.059 0.029 0.000 0.973 227 L HN -0.096 nan 8.230 nan 0.000 0.461 228 V N 3.313 123.303 119.914 0.126 0.000 2.372 228 V HA 0.299 4.419 4.120 0.000 0.000 0.261 228 V C 0.185 176.372 176.094 0.156 0.000 1.055 228 V CA 0.009 62.440 62.300 0.218 0.000 0.930 228 V CB 0.644 32.582 31.823 0.191 0.000 1.031 228 V HN 0.522 nan 8.190 nan 0.000 0.479 229 S N 6.378 122.159 115.700 0.136 0.000 2.577 229 S HA 0.704 5.174 4.470 0.000 0.000 0.294 229 S C 0.218 174.869 174.600 0.085 0.000 1.161 229 S CA -0.082 58.166 58.200 0.080 0.000 1.143 229 S CB 1.080 64.301 63.200 0.034 0.000 0.991 229 S HN 1.755 nan 8.310 nan 0.000 0.475 230 A N 3.436 126.316 122.820 0.100 0.000 2.581 230 A HA 0.237 4.557 4.320 0.000 0.000 0.257 230 A C 1.516 179.136 177.584 0.059 0.000 1.022 230 A CA 0.447 52.536 52.037 0.088 0.000 0.812 230 A CB -0.563 18.482 19.000 0.076 0.000 0.918 230 A HN 1.314 nan 8.150 nan 0.000 0.516 231 T N -0.080 114.506 114.554 0.052 0.000 3.284 231 T HA -0.008 4.342 4.350 0.000 0.000 0.252 231 T C 0.839 175.591 174.700 0.087 0.000 1.144 231 T CA 0.831 62.968 62.100 0.062 0.000 1.021 231 T CB -0.169 68.725 68.868 0.043 0.000 0.984 231 T HN 0.604 nan 8.240 nan 0.000 0.545 232 D N 2.912 123.377 120.400 0.107 0.000 2.092 232 D HA -0.161 4.479 4.640 0.000 0.000 0.193 232 D C 2.417 178.858 176.300 0.236 0.000 0.994 232 D CA 1.506 55.601 54.000 0.159 0.000 0.828 232 D CB -0.197 40.727 40.800 0.205 0.000 0.963 232 D HN 0.709 nan 8.370 nan 0.000 0.450 233 R N 1.223 121.854 120.500 0.218 0.000 2.152 233 R HA -0.058 4.282 4.340 0.000 0.000 0.232 233 R C 1.900 178.297 176.300 0.161 0.000 1.117 233 R CA 0.897 57.123 56.100 0.210 0.000 0.981 233 R CB -0.182 30.216 30.300 0.164 0.000 0.870 233 R HN 0.086 nan 8.270 nan 0.000 0.451 234 K N 1.063 121.534 120.400 0.118 0.000 1.978 234 K HA -0.124 4.196 4.320 0.000 0.000 0.214 234 K C 2.195 178.858 176.600 0.104 0.000 1.049 234 K CA 2.113 58.453 56.287 0.087 0.000 0.939 234 K CB -0.342 32.191 32.500 0.055 0.000 0.721 234 K HN 0.044 nan 8.250 nan 0.000 0.441 235 V N 1.572 121.539 119.914 0.089 0.000 2.250 235 V HA -0.332 3.788 4.120 0.000 0.000 0.250 235 V C 2.464 178.761 176.094 0.337 0.000 1.060 235 V CA 2.148 64.508 62.300 0.099 0.000 1.030 235 V CB -1.149 30.540 31.823 -0.223 0.000 0.643 235 V HN 0.416 nan 8.190 nan 0.000 0.445 236 A N 1.345 124.405 122.820 0.400 0.000 1.869 236 A HA -0.325 3.995 4.320 0.000 0.000 0.218 236 A C 2.335 180.064 177.584 0.242 0.000 1.203 236 A CA 3.137 55.449 52.037 0.458 0.000 0.638 236 A CB -0.629 18.648 19.000 0.461 0.000 0.831 236 A HN 0.731 nan 8.150 nan 0.000 0.450 237 M N -1.071 118.638 119.600 0.181 0.000 2.394 237 M HA 0.126 4.606 4.480 0.000 0.000 0.264 237 M C 1.917 178.280 176.300 0.105 0.000 1.073 237 M CA 1.565 56.933 55.300 0.113 0.000 1.111 237 M CB -0.908 31.743 32.600 0.084 0.000 1.401 237 M HN 0.210 nan 8.290 nan 0.000 0.448 238 G N 1.261 110.134 108.800 0.121 0.000 2.545 238 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 238 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 238 G C 1.113 176.043 174.900 0.050 0.000 1.218 238 G CA 1.228 46.364 45.100 0.060 0.000 0.787 238 G HN 0.468 nan 8.290 nan 0.000 0.571 239 F N 0.430 120.382 119.950 0.003 0.000 2.043 239 F HA -0.103 4.424 4.527 0.000 0.000 0.297 239 F C 2.634 178.410 175.800 -0.040 0.000 1.121 239 F CA 1.447 59.434 58.000 -0.022 0.000 1.199 239 F CB -0.525 38.418 39.000 -0.095 0.000 0.968 239 F HN 0.025 nan 8.300 nan 0.000 0.478 240 L N 0.184 121.489 121.223 0.138 0.000 2.010 240 L HA -0.327 4.013 4.340 0.000 0.000 0.219 240 L C 2.393 179.295 176.870 0.054 0.000 1.077 240 L CA 2.476 57.343 54.840 0.044 0.000 0.773 240 L CB -1.281 40.785 42.059 0.011 0.000 0.892 240 L HN 0.254 nan 8.230 nan 0.000 0.436 241 A N -0.403 122.449 122.820 0.053 0.000 1.855 241 A HA -0.117 4.203 4.320 0.000 0.000 0.215 241 A C 2.497 180.116 177.584 0.057 0.000 1.191 241 A CA 2.083 54.147 52.037 0.045 0.000 0.613 241 A CB -1.032 17.989 19.000 0.034 0.000 0.829 241 A HN 0.618 nan 8.150 nan 0.000 0.442 242 A N -0.710 122.137 122.820 0.046 0.000 1.927 242 A HA -0.186 4.134 4.320 0.000 0.000 0.220 242 A C 2.315 179.983 177.584 0.141 0.000 1.185 242 A CA 2.691 54.758 52.037 0.050 0.000 0.639 242 A CB -1.467 17.507 19.000 -0.042 0.000 0.820 242 A HN 0.494 nan 8.150 nan 0.000 0.451 243 T N 0.403 115.064 114.554 0.179 0.000 2.643 243 T HA -0.153 4.197 4.350 0.000 0.000 0.264 243 T C 1.915 176.764 174.700 0.247 0.000 1.045 243 T CA 1.719 64.003 62.100 0.307 0.000 1.155 243 T CB -0.610 68.390 68.868 0.219 0.000 0.863 243 T HN 0.756 nan 8.240 nan 0.000 0.420 244 I N 0.380 121.024 120.570 0.124 0.000 2.361 244 I HA -0.048 4.122 4.170 0.000 0.000 0.251 244 I C 2.140 178.314 176.117 0.095 0.000 1.133 244 I CA 1.249 62.596 61.300 0.078 0.000 1.413 244 I CB -0.429 37.589 38.000 0.030 0.000 1.073 244 I HN 0.112 nan 8.210 nan 0.000 0.424 245 L N 1.119 122.404 121.223 0.103 0.000 1.994 245 L HA -0.159 4.181 4.340 0.000 0.000 0.208 245 L C 2.638 179.583 176.870 0.125 0.000 1.071 245 L CA 2.260 57.156 54.840 0.092 0.000 0.745 245 L CB -0.634 41.469 42.059 0.073 0.000 0.892 245 L HN 0.365 nan 8.230 nan 0.000 0.431 246 I N -0.768 119.918 120.570 0.193 0.000 2.194 246 I HA -0.308 3.862 4.170 0.000 0.000 0.246 246 I C 2.501 178.773 176.117 0.259 0.000 1.093 246 I CA 1.053 62.499 61.300 0.244 0.000 1.355 246 I CB -0.487 37.724 38.000 0.351 0.000 1.046 246 I HN 0.078 nan 8.210 nan 0.000 0.413 247 V N 0.909 120.996 119.914 0.288 0.000 2.295 247 V HA -0.240 3.880 4.120 0.000 0.000 0.246 247 V C 2.545 178.672 176.094 0.056 0.000 1.049 247 V CA 2.085 64.488 62.300 0.171 0.000 1.024 247 V CB -0.786 31.080 31.823 0.072 0.000 0.648 247 V HN 0.518 nan 8.190 nan 0.000 0.447 248 V N -2.503 117.442 119.914 0.052 0.000 2.488 248 V HA -0.173 3.947 4.120 0.000 0.000 0.246 248 V C 2.337 178.445 176.094 0.022 0.000 1.046 248 V CA 1.598 63.910 62.300 0.021 0.000 1.053 248 V CB -0.598 31.235 31.823 0.017 0.000 0.679 248 V HN 0.346 nan 8.190 nan 0.000 0.458 249 M N 1.263 120.889 119.600 0.043 0.000 2.080 249 M HA -0.092 4.388 4.480 0.000 0.000 0.260 249 M C 2.577 178.896 176.300 0.032 0.000 1.068 249 M CA 2.550 57.874 55.300 0.040 0.000 1.109 249 M CB -1.570 31.064 32.600 0.056 0.000 1.342 249 M HN 0.571 nan 8.290 nan 0.000 0.405 250 A N 0.102 122.940 122.820 0.029 0.000 1.902 250 A HA -0.206 4.114 4.320 0.000 0.000 0.217 250 A C 2.298 179.837 177.584 -0.075 0.000 1.181 250 A CA 2.000 54.020 52.037 -0.027 0.000 0.623 250 A CB -0.719 18.165 19.000 -0.193 0.000 0.818 250 A HN 0.545 nan 8.150 nan 0.000 0.443 251 M N 0.469 120.025 119.600 -0.073 0.000 2.067 251 M HA -0.151 4.329 4.480 0.000 0.000 0.260 251 M C 2.184 178.467 176.300 -0.027 0.000 1.069 251 M CA 2.506 57.764 55.300 -0.071 0.000 1.117 251 M CB -0.208 32.357 32.600 -0.058 0.000 1.334 251 M HN 0.473 nan 8.290 nan 0.000 0.407 252 S N -1.262 114.433 115.700 -0.010 0.000 2.561 252 S HA -0.022 4.448 4.470 0.000 0.000 0.225 252 S C 1.843 176.451 174.600 0.013 0.000 0.977 252 S CA 1.038 59.240 58.200 0.004 0.000 0.926 252 S CB -0.449 62.753 63.200 0.004 0.000 0.769 252 S HN 0.596 nan 8.310 nan 0.000 0.533 253 S N 1.172 116.883 115.700 0.017 0.000 2.388 253 S HA 0.273 4.743 4.470 0.000 0.000 0.223 253 S C 2.178 176.811 174.600 0.056 0.000 1.034 253 S CA 0.735 58.953 58.200 0.029 0.000 0.963 253 S CB -0.754 62.470 63.200 0.040 0.000 0.827 253 S HN 0.762 nan 8.310 nan 0.000 0.481 254 A N 2.024 124.883 122.820 0.065 0.000 1.986 254 A HA -0.139 4.181 4.320 0.000 0.000 0.220 254 A C 1.937 179.614 177.584 0.156 0.000 1.171 254 A CA 1.789 53.903 52.037 0.128 0.000 0.640 254 A CB -0.719 18.296 19.000 0.026 0.000 0.811 254 A HN 0.561 nan 8.150 nan 0.000 0.451 255 N N -0.649 118.096 118.700 0.075 0.000 2.354 255 N HA -0.069 4.671 4.740 0.000 0.000 0.179 255 N C 2.002 177.543 175.510 0.051 0.000 1.021 255 N CA 1.247 54.337 53.050 0.067 0.000 0.887 255 N CB -0.067 38.439 38.487 0.031 0.000 0.974 255 N HN 0.549 nan 8.380 nan 0.000 0.437 256 S N 0.289 116.006 115.700 0.029 0.000 2.345 256 S HA -0.040 4.430 4.470 0.000 0.000 0.219 256 S C 0.928 175.505 174.600 -0.039 0.000 1.031 256 S CA 0.616 58.815 58.200 -0.002 0.000 0.984 256 S CB 0.105 63.300 63.200 -0.007 0.000 0.874 256 S HN 0.159 nan 8.310 nan 0.000 0.451 257 K N -0.175 120.183 120.400 -0.070 0.000 2.298 257 K HA 0.167 4.487 4.320 0.000 0.000 0.280 257 K C -1.057 175.418 176.600 -0.207 0.000 1.032 257 K CA -0.214 55.915 56.287 -0.264 0.000 0.958 257 K CB 0.038 32.324 32.500 -0.355 0.000 0.978 257 K HN 0.456 nan 8.250 nan 0.000 0.472 258 Y N 0.993 121.305 120.300 0.020 0.000 3.457 258 Y HA -0.167 4.383 4.550 0.000 0.000 0.215 258 Y C -1.870 174.039 175.900 0.015 0.000 1.435 258 Y CA 0.145 58.261 58.100 0.026 0.000 1.569 258 Y CB -1.998 36.480 38.460 0.030 0.000 1.518 258 Y HN 0.728 nan 8.280 nan 0.000 0.580 259 P HA 0.016 nan 4.420 nan 0.000 0.225 259 P C 0.412 177.749 177.300 0.061 0.000 1.156 259 P CA 1.090 64.224 63.100 0.057 0.000 0.787 259 P CB 0.537 32.249 31.700 0.020 0.000 0.802 260 I N 1.019 121.632 120.570 0.073 0.000 2.312 260 I HA 0.290 4.460 4.170 0.000 0.000 0.290 260 I C 0.420 176.585 176.117 0.080 0.000 1.008 260 I CA 0.087 61.423 61.300 0.061 0.000 1.226 260 I CB 1.387 39.415 38.000 0.046 0.000 1.371 260 I HN -0.099 nan 8.210 nan 0.000 0.468 261 T N 5.283 119.873 114.554 0.059 0.000 2.932 261 T HA 0.804 5.154 4.350 0.000 0.000 0.318 261 T C -0.703 174.014 174.700 0.028 0.000 1.265 261 T CA -0.774 61.356 62.100 0.051 0.000 1.036 261 T CB 1.101 69.998 68.868 0.049 0.000 1.209 261 T HN 0.371 nan 8.240 nan 0.000 0.484 262 I N 0.204 120.787 120.570 0.021 0.000 2.957 262 I HA 0.853 5.023 4.170 0.000 0.000 0.310 262 I C -2.225 173.895 176.117 0.006 0.000 1.063 262 I CA -2.579 58.729 61.300 0.012 0.000 1.033 262 I CB 1.068 39.075 38.000 0.012 0.000 1.230 262 I HN 0.533 nan 8.210 nan 0.000 0.447 263 P HA 0.314 nan 4.420 nan 0.000 0.274 263 P C -0.626 176.672 177.300 -0.003 0.000 1.246 263 P CA -0.502 62.596 63.100 -0.003 0.000 0.795 263 P CB 0.717 32.414 31.700 -0.005 0.000 1.006 264 L N 1.526 122.745 121.223 -0.007 0.000 2.578 264 L HA -0.034 4.306 4.340 0.000 0.000 0.279 264 L C 1.057 177.923 176.870 -0.007 0.000 1.227 264 L CA 0.233 55.068 54.840 -0.009 0.000 0.900 264 L CB -0.301 41.749 42.059 -0.014 0.000 1.144 264 L HN 0.271 nan 8.230 nan 0.000 0.496 265 Q N 3.637 123.434 119.800 -0.005 0.000 2.314 265 Q HA 0.614 4.954 4.340 0.000 0.000 0.257 265 Q C -0.285 175.713 176.000 -0.004 0.000 0.975 265 Q CA -0.094 55.708 55.803 -0.002 0.000 0.933 265 Q CB 1.788 30.527 28.738 0.003 0.000 1.195 265 Q HN 0.720 nan 8.270 nan 0.000 0.426 266 A N 1.104 123.921 122.820 -0.004 0.000 2.594 266 A HA 0.963 5.283 4.320 0.000 0.000 0.291 266 A C -0.516 177.067 177.584 -0.001 0.000 1.105 266 A CA -0.179 51.855 52.037 -0.006 0.000 0.694 266 A CB 2.110 21.100 19.000 -0.016 0.000 1.291 266 A HN 0.776 nan 8.150 nan 0.000 0.410 267 G N -0.402 108.399 108.800 0.002 0.000 2.521 267 G HA2 0.471 4.431 3.960 0.000 0.000 0.589 267 G HA3 0.471 4.431 3.960 0.000 0.000 0.589 267 G C -0.649 174.257 174.900 0.011 0.000 1.501 267 G CA -0.254 44.848 45.100 0.003 0.000 0.887 267 G HN 1.032 nan 8.290 nan 0.000 0.654 268 T N 3.009 117.569 114.554 0.010 0.000 2.814 268 T HA 0.411 4.761 4.350 0.000 0.000 0.297 268 T C 1.157 175.863 174.700 0.011 0.000 0.956 268 T CA 0.175 62.284 62.100 0.015 0.000 1.123 268 T CB 0.732 69.606 68.868 0.010 0.000 0.902 268 T HN 0.512 nan 8.240 nan 0.000 0.528 269 M N 3.735 123.343 119.600 0.014 0.000 2.268 269 M HA 0.179 4.659 4.480 0.000 0.000 0.349 269 M C 0.766 177.066 176.300 -0.000 0.000 1.485 269 M CA 0.389 55.694 55.300 0.009 0.000 1.094 269 M CB 0.313 32.919 32.600 0.009 0.000 1.843 269 M HN 0.506 nan 8.290 nan 0.000 0.460 270 R N 1.314 121.814 120.500 0.001 0.000 2.603 270 R HA 0.621 4.961 4.340 0.000 0.000 0.231 270 R C 0.630 176.933 176.300 0.005 0.000 1.263 270 R CA 0.493 56.592 56.100 -0.001 0.000 1.102 270 R CB 0.751 31.051 30.300 -0.000 0.000 1.527 270 R HN 0.860 nan 8.270 nan 0.000 0.554 271 G N 1.218 110.025 108.800 0.011 0.000 2.273 271 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 271 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 271 G C -0.165 174.757 174.900 0.035 0.000 1.047 271 G CA 0.091 45.204 45.100 0.022 0.000 0.869 271 G HN 0.164 nan 8.290 nan 0.000 0.502 272 M N -0.379 119.244 119.600 0.039 0.000 2.217 272 M HA 0.233 4.713 4.480 0.000 0.000 0.352 272 M C 0.756 177.144 176.300 0.147 0.000 1.376 272 M CA -0.171 55.160 55.300 0.052 0.000 1.107 272 M CB 0.837 33.403 32.600 -0.058 0.000 1.723 272 M HN 0.213 nan 8.290 nan 0.000 0.461 273 K N 5.990 126.467 120.400 0.129 0.000 2.378 273 K HA 0.267 4.587 4.320 0.000 0.000 0.288 273 K C -2.366 174.347 176.600 0.187 0.000 1.057 273 K CA -0.923 55.437 56.287 0.121 0.000 0.971 273 K CB 0.371 32.911 32.500 0.067 0.000 0.975 273 K HN 0.281 nan 8.250 nan 0.000 0.475 274 P HA 0.179 nan 4.420 nan 0.000 0.280 274 P C -1.102 176.118 177.300 -0.133 0.000 1.272 274 P CA -0.811 62.199 63.100 -0.150 0.000 0.819 274 P CB 0.657 32.159 31.700 -0.331 0.000 1.122 275 L N 1.210 122.306 121.223 -0.212 0.000 2.349 275 L HA 0.232 4.572 4.340 0.000 0.000 0.275 275 L C 0.626 177.424 176.870 -0.120 0.000 1.115 275 L CA 0.043 54.803 54.840 -0.133 0.000 0.820 275 L CB 0.101 42.076 42.059 -0.141 0.000 1.135 275 L HN 0.308 nan 8.230 nan 0.000 0.445 276 E N 3.992 124.144 120.200 -0.080 0.000 1.964 276 E HA 0.213 4.563 4.350 0.000 0.000 0.264 276 E C -0.816 175.748 176.600 -0.060 0.000 1.120 276 E CA -0.188 56.171 56.400 -0.068 0.000 1.061 276 E CB -0.279 29.390 29.700 -0.051 0.000 1.190 276 E HN 0.350 nan 8.360 nan 0.000 0.459 277 L N 3.697 124.881 121.223 -0.066 0.000 2.467 277 L HA 0.286 4.626 4.340 0.000 0.000 0.270 277 L C -1.449 175.388 176.870 -0.054 0.000 1.205 277 L CA -1.028 53.780 54.840 -0.054 0.000 0.828 277 L CB -0.068 41.957 42.059 -0.057 0.000 1.101 277 L HN 0.446 nan 8.230 nan 0.000 0.479 278 P HA 0.358 nan 4.420 nan 0.000 0.285 278 P C -1.059 176.204 177.300 -0.061 0.000 1.269 278 P CA -0.671 62.399 63.100 -0.050 0.000 0.844 278 P CB 1.281 32.955 31.700 -0.043 0.000 1.094 279 A N 2.991 125.774 122.820 -0.062 0.000 2.477 279 A HA 0.421 4.741 4.320 0.000 0.000 0.246 279 A C -1.638 175.898 177.584 -0.081 0.000 1.078 279 A CA -0.738 51.256 52.037 -0.073 0.000 0.770 279 A CB -1.337 17.620 19.000 -0.072 0.000 1.011 279 A HN 0.480 nan 8.150 nan 0.000 0.494 280 P HA 0.233 nan 4.420 nan 0.000 0.274 280 P C 0.455 177.692 177.300 -0.106 0.000 1.256 280 P CA -0.139 62.897 63.100 -0.107 0.000 0.795 280 P CB 0.801 32.424 31.700 -0.129 0.000 1.038 281 T N -0.851 113.636 114.554 -0.112 0.000 3.023 281 T HA 0.128 4.478 4.350 0.000 0.000 0.249 281 T C 0.635 175.271 174.700 -0.106 0.000 1.050 281 T CA 0.157 62.205 62.100 -0.086 0.000 1.088 281 T CB 0.045 68.877 68.868 -0.061 0.000 0.946 281 T HN 0.095 nan 8.240 nan 0.000 0.480 282 V N 3.010 122.791 119.914 -0.222 0.000 2.607 282 V HA 0.534 4.654 4.120 0.000 0.000 0.289 282 V C 0.118 176.065 176.094 -0.245 0.000 1.053 282 V CA -0.669 61.427 62.300 -0.342 0.000 0.996 282 V CB 1.399 32.738 31.823 -0.806 0.000 0.995 282 V HN 0.473 nan 8.190 nan 0.000 0.476 283 S N 3.987 119.585 115.700 -0.170 0.000 2.521 283 S HA 0.823 5.293 4.470 0.000 0.000 0.295 283 S C -0.839 173.706 174.600 -0.091 0.000 1.098 283 S CA -0.589 57.546 58.200 -0.109 0.000 0.999 283 S CB 1.753 64.920 63.200 -0.055 0.000 1.034 283 S HN 1.265 nan 8.310 nan 0.000 0.483 284 V N 0.721 120.603 119.914 -0.054 0.000 2.914 284 V HA 0.856 4.976 4.120 0.000 0.000 0.314 284 V C -1.262 174.834 176.094 0.003 0.000 1.084 284 V CA -0.732 61.563 62.300 -0.009 0.000 0.963 284 V CB 2.040 33.898 31.823 0.059 0.000 1.025 284 V HN 1.060 nan 8.190 nan 0.000 0.432 285 K N 3.286 123.692 120.400 0.010 0.000 2.507 285 K HA 0.586 4.906 4.320 0.000 0.000 0.251 285 K C -1.864 174.747 176.600 0.019 0.000 0.943 285 K CA -0.440 55.854 56.287 0.011 0.000 0.794 285 K CB 1.958 34.463 32.500 0.007 0.000 1.188 285 K HN 1.119 nan 8.250 nan 0.000 0.428 286 V N 5.291 125.220 119.914 0.025 0.000 2.350 286 V HA 0.483 4.603 4.120 0.000 0.000 0.285 286 V C -0.631 175.490 176.094 0.044 0.000 1.014 286 V CA -0.385 61.939 62.300 0.040 0.000 0.831 286 V CB 1.250 33.116 31.823 0.072 0.000 1.000 286 V HN 0.810 nan 8.190 nan 0.000 0.433 287 E N 4.003 124.223 120.200 0.034 0.000 2.221 287 E HA 0.428 4.778 4.350 0.000 0.000 0.268 287 E C -0.646 175.973 176.600 0.032 0.000 0.933 287 E CA -0.630 55.791 56.400 0.034 0.000 0.809 287 E CB 1.270 30.983 29.700 0.022 0.000 1.190 287 E HN 0.699 nan 8.360 nan 0.000 0.406 288 D N 0.037 120.458 120.400 0.036 0.000 3.009 288 D HA -0.081 4.559 4.640 0.000 0.000 0.075 288 D C -1.060 175.264 176.300 0.040 0.000 0.972 288 D CA 1.777 55.797 54.000 0.034 0.000 0.517 288 D CB -0.040 40.764 40.800 0.008 0.000 0.736 288 D HN 0.748 nan 8.370 nan 0.000 0.261 289 A N 1.157 124.009 122.820 0.054 0.000 2.459 289 A HA 0.736 5.056 4.320 0.000 0.000 0.296 289 A C -0.102 177.488 177.584 0.011 0.000 1.039 289 A CA 0.013 52.053 52.037 0.005 0.000 0.698 289 A CB 1.969 20.995 19.000 0.045 0.000 1.261 289 A HN 0.643 nan 8.150 nan 0.000 0.405 290 T N -0.880 113.651 114.554 -0.040 0.000 2.896 290 T HA 0.824 5.174 4.350 0.000 0.000 0.297 290 T C -0.918 173.794 174.700 0.019 0.000 1.108 290 T CA -0.576 61.513 62.100 -0.019 0.000 1.004 290 T CB 1.498 70.302 68.868 -0.105 0.000 1.159 290 T HN 1.646 nan 8.240 nan 0.000 0.499 291 Y N -0.754 119.426 120.300 -0.201 0.000 2.470 291 Y HA 0.809 5.359 4.550 0.000 0.000 0.341 291 Y C -0.516 175.254 175.900 -0.217 0.000 1.021 291 Y CA -1.673 56.276 58.100 -0.252 0.000 1.025 291 Y CB 1.129 39.488 38.460 -0.169 0.000 1.266 291 Y HN 0.567 nan 8.280 nan 0.000 0.448 292 R N 1.964 122.310 120.500 -0.257 0.000 2.543 292 R HA 0.528 4.869 4.340 0.000 0.000 0.277 292 R C -1.189 175.010 176.300 -0.169 0.000 1.074 292 R CA -0.677 55.271 56.100 -0.254 0.000 1.076 292 R CB 1.457 31.672 30.300 -0.142 0.000 0.993 292 R HN 0.695 nan 8.270 nan 0.000 0.459 293 V N 5.881 125.682 119.914 -0.188 0.000 2.444 293 V HA 0.315 4.435 4.120 0.000 0.000 0.294 293 V C -1.926 174.229 176.094 0.102 0.000 1.022 293 V CA -1.599 60.718 62.300 0.028 0.000 0.850 293 V CB 1.826 33.681 31.823 0.054 0.000 0.992 293 V HN 0.703 nan 8.190 nan 0.000 0.426 294 P HA 0.821 nan 4.420 nan 0.000 0.278 294 P C -0.008 177.387 177.300 0.159 0.000 1.258 294 P CA -0.138 63.061 63.100 0.165 0.000 0.811 294 P CB 1.715 33.503 31.700 0.148 0.000 1.063 295 G N -0.406 108.550 108.800 0.260 0.000 2.428 295 G HA2 0.387 4.347 3.960 0.000 0.000 0.305 295 G HA3 0.387 4.347 3.960 0.000 0.000 0.305 295 G C -0.675 174.427 174.900 0.337 0.000 1.260 295 G CA -0.634 44.586 45.100 0.200 0.000 0.853 295 G HN 0.363 nan 8.290 nan 0.000 0.480 296 R N -0.882 119.699 120.500 0.135 0.000 2.526 296 R HA 0.558 4.898 4.340 0.000 0.000 0.346 296 R C 0.037 176.238 176.300 -0.164 0.000 0.926 296 R CA 0.563 56.794 56.100 0.218 0.000 1.147 296 R CB 1.400 31.817 30.300 0.196 0.000 1.629 296 R HN 0.801 nan 8.270 nan 0.000 0.516 297 A N 1.136 123.615 122.820 -0.567 0.000 2.515 297 A HA 0.634 4.954 4.320 0.000 0.000 0.298 297 A C -1.177 175.886 177.584 -0.869 0.000 1.059 297 A CA -0.642 50.985 52.037 -0.684 0.000 0.698 297 A CB 1.716 20.514 19.000 -0.336 0.000 1.289 297 A HN 0.167 nan 8.150 nan 0.000 0.404 298 M N 2.055 121.161 119.600 -0.824 0.000 2.336 298 M HA 0.732 5.212 4.480 0.000 0.000 0.342 298 M C -0.899 175.153 176.300 -0.413 0.000 1.128 298 M CA -0.370 54.590 55.300 -0.568 0.000 1.016 298 M CB 1.329 33.598 32.600 -0.552 0.000 1.665 298 M HN 0.755 nan 8.290 nan 0.000 0.445 299 R N 5.323 125.640 120.500 -0.305 0.000 2.740 299 R HA 0.823 5.163 4.340 0.000 0.000 0.282 299 R C -1.091 175.067 176.300 -0.235 0.000 0.969 299 R CA -0.768 55.178 56.100 -0.256 0.000 0.918 299 R CB 1.965 32.152 30.300 -0.188 0.000 1.175 299 R HN 0.841 nan 8.270 nan 0.000 0.464 300 M N -0.254 119.212 119.600 -0.222 0.000 2.550 300 M HA 0.497 4.977 4.480 0.000 0.000 0.292 300 M C -1.128 175.106 176.300 -0.109 0.000 1.221 300 M CA -0.988 54.219 55.300 -0.154 0.000 0.873 300 M CB 2.731 35.224 32.600 -0.177 0.000 1.727 300 M HN 0.386 nan 8.290 nan 0.000 0.459 301 K N 3.490 123.855 120.400 -0.059 0.000 2.299 301 K HA 0.597 4.917 4.320 0.000 0.000 0.268 301 K C -1.792 174.797 176.600 -0.020 0.000 1.075 301 K CA -0.362 55.901 56.287 -0.040 0.000 0.936 301 K CB 0.573 33.056 32.500 -0.028 0.000 1.228 301 K HN 0.825 nan 8.250 nan 0.000 0.454 302 L N 2.913 124.124 121.223 -0.020 0.000 2.322 302 L HA 0.364 4.704 4.340 0.000 0.000 0.279 302 L C 0.142 177.020 176.870 0.013 0.000 1.036 302 L CA -0.880 53.962 54.840 0.003 0.000 0.807 302 L CB 1.763 43.828 42.059 0.011 0.000 1.226 302 L HN 0.439 nan 8.230 nan 0.000 0.433 303 T N 3.652 118.215 114.554 0.014 0.000 2.891 303 T HA 0.453 4.803 4.350 0.000 0.000 0.315 303 T C 0.120 174.827 174.700 0.011 0.000 1.054 303 T CA -0.284 61.822 62.100 0.010 0.000 0.958 303 T CB -0.212 68.658 68.868 0.003 0.000 1.008 303 T HN 0.190 nan 8.240 nan 0.000 0.521 304 I N 3.142 123.727 120.570 0.025 0.000 2.575 304 I HA 0.333 4.503 4.170 0.000 0.000 0.285 304 I C 0.930 177.022 176.117 -0.042 0.000 1.085 304 I CA 0.283 61.587 61.300 0.006 0.000 1.403 304 I CB 1.089 39.138 38.000 0.082 0.000 1.409 304 I HN 0.463 nan 8.210 nan 0.000 0.557 305 T N 5.404 119.903 114.554 -0.091 0.000 3.011 305 T HA 0.269 4.619 4.350 0.000 0.000 0.303 305 T C -0.778 173.846 174.700 -0.127 0.000 0.997 305 T CA -0.873 61.173 62.100 -0.090 0.000 1.007 305 T CB 0.553 69.391 68.868 -0.051 0.000 1.017 305 T HN 0.702 nan 8.240 nan 0.000 0.443 306 N N 4.274 122.884 118.700 -0.151 0.000 2.801 306 N HA 0.173 4.913 4.740 0.000 0.000 0.235 306 N C -0.484 174.935 175.510 -0.153 0.000 1.069 306 N CA -0.409 52.551 53.050 -0.150 0.000 0.946 306 N CB 0.273 38.685 38.487 -0.125 0.000 1.212 306 N HN 0.661 nan 8.380 nan 0.000 0.509 307 H N 1.309 120.317 119.070 -0.105 0.000 2.679 307 H HA 0.282 4.838 4.556 -0.000 0.000 0.369 307 H C 0.689 175.972 175.328 -0.075 0.000 1.178 307 H CA 1.627 57.627 56.048 -0.079 0.000 1.419 307 H CB 0.958 30.672 29.762 -0.080 0.000 1.458 307 H HN 0.738 nan 8.280 nan 0.000 0.605 308 G N 2.007 110.856 108.800 0.081 0.000 3.276 308 G HA2 -0.253 3.707 3.960 0.000 0.000 0.679 308 G HA3 -0.253 3.707 3.960 0.000 0.000 0.679 308 G C -0.514 174.386 174.900 -0.001 0.000 0.911 308 G CA -0.195 44.922 45.100 0.028 0.000 0.797 308 G HN 0.977 nan 8.290 nan 0.000 0.503 309 N N 0.664 119.364 118.700 0.000 0.000 2.400 309 N HA 0.452 5.192 4.740 0.000 0.000 0.267 309 N C -0.073 175.439 175.510 0.003 0.000 1.208 309 N CA 0.132 53.180 53.050 -0.003 0.000 0.951 309 N CB 1.228 39.715 38.487 -0.001 0.000 1.227 309 N HN 0.825 nan 8.380 nan 0.000 0.488 310 S N 2.053 117.755 115.700 0.004 0.000 2.754 310 S HA 0.153 4.623 4.470 0.000 0.000 0.302 310 S C -3.057 171.556 174.600 0.022 0.000 0.922 310 S CA -0.941 57.269 58.200 0.017 0.000 0.822 310 S CB 0.907 64.124 63.200 0.027 0.000 1.020 310 S HN 0.323 nan 8.310 nan 0.000 0.475 311 P HA 0.392 nan 4.420 nan 0.000 0.267 311 P C -0.835 176.508 177.300 0.071 0.000 1.209 311 P CA -0.069 63.054 63.100 0.040 0.000 0.763 311 P CB 0.243 31.967 31.700 0.040 0.000 0.816 312 I N 3.890 124.509 120.570 0.081 0.000 2.607 312 I HA 0.436 4.606 4.170 0.000 0.000 0.305 312 I C 0.570 176.816 176.117 0.215 0.000 0.995 312 I CA -0.511 60.875 61.300 0.144 0.000 1.148 312 I CB 1.244 39.291 38.000 0.078 0.000 1.323 312 I HN 0.209 nan 8.210 nan 0.000 0.461 313 R N 4.573 125.256 120.500 0.305 0.000 2.808 313 R HA 0.536 4.876 4.340 0.000 0.000 0.272 313 R C -1.532 174.944 176.300 0.293 0.000 0.995 313 R CA -1.086 55.182 56.100 0.280 0.000 0.917 313 R CB 1.861 32.273 30.300 0.187 0.000 1.217 313 R HN 0.448 nan 8.270 nan 0.000 0.471 314 L N 1.755 123.049 121.223 0.117 0.000 2.278 314 L HA 0.272 4.612 4.340 0.000 0.000 0.287 314 L C 0.761 177.630 176.870 -0.003 0.000 1.072 314 L CA 0.431 55.159 54.840 -0.186 0.000 0.819 314 L CB 1.285 43.201 42.059 -0.240 0.000 1.176 314 L HN 0.982 nan 8.230 nan 0.000 0.435 315 G N 3.846 112.711 108.800 0.108 0.000 2.762 315 G HA2 0.056 4.016 3.960 0.000 0.000 0.209 315 G HA3 0.056 4.016 3.960 0.000 0.000 0.209 315 G C 0.227 175.271 174.900 0.240 0.000 1.134 315 G CA 0.071 45.304 45.100 0.222 0.000 0.781 315 G HN 0.619 nan 8.290 nan 0.000 0.528 316 E N -1.175 119.177 120.200 0.253 0.000 2.431 316 E HA 0.362 4.712 4.350 0.000 0.000 0.287 316 E C -2.256 174.611 176.600 0.444 0.000 1.032 316 E CA -0.846 55.763 56.400 0.349 0.000 0.839 316 E CB 1.561 31.461 29.700 0.333 0.000 1.218 316 E HN -0.100 nan 8.360 nan 0.000 0.424 317 F N 5.083 125.202 119.950 0.282 0.000 2.460 317 F HA 0.442 4.969 4.527 0.000 0.000 0.341 317 F C -1.854 174.197 175.800 0.419 0.000 1.130 317 F CA -0.901 57.263 58.000 0.273 0.000 0.962 317 F CB 0.827 39.919 39.000 0.153 0.000 1.171 317 F HN 0.451 nan 8.300 nan 0.000 0.436 318 Y N 5.427 125.737 120.300 0.016 0.000 2.326 318 Y HA 0.414 4.964 4.550 -0.000 0.000 0.337 318 Y C 0.521 176.183 175.900 -0.397 0.000 1.023 318 Y CA 0.121 58.170 58.100 -0.086 0.000 1.143 318 Y CB 1.772 40.327 38.460 0.159 0.000 1.183 318 Y HN 0.764 nan 8.280 nan 0.000 0.485 319 T N 3.158 117.192 114.554 -0.865 0.000 3.182 319 T HA 0.446 4.796 4.350 0.000 0.000 0.244 319 T C -0.142 174.278 174.700 -0.467 0.000 0.981 319 T CA 0.606 62.338 62.100 -0.613 0.000 1.182 319 T CB -0.120 68.480 68.868 -0.446 0.000 1.043 319 T HN 0.733 nan 8.240 nan 0.000 0.424 320 A N -0.005 122.529 122.820 -0.477 0.000 3.300 320 A HA 0.668 4.988 4.320 0.000 0.000 0.300 320 A C 0.706 178.161 177.584 -0.216 0.000 1.099 320 A CA 0.426 52.335 52.037 -0.214 0.000 0.846 320 A CB -0.096 18.889 19.000 -0.024 0.000 1.255 320 A HN 0.465 nan 8.150 nan 0.000 0.519 321 S N -1.699 113.791 115.700 -0.350 0.000 2.261 321 S HA -0.191 4.279 4.470 0.000 0.000 0.247 321 S C 0.440 174.973 174.600 -0.111 0.000 1.195 321 S CA 1.306 59.515 58.200 0.015 0.000 1.464 321 S CB -1.920 61.299 63.200 0.032 0.000 1.835 321 S HN 2.073 nan 8.310 nan 0.000 0.598 322 V N 3.016 122.706 119.914 -0.373 0.000 2.465 322 V HA 0.663 4.783 4.120 0.000 0.000 0.279 322 V C -0.023 175.797 176.094 -0.457 0.000 1.045 322 V CA -0.459 61.613 62.300 -0.379 0.000 0.938 322 V CB 1.356 32.937 31.823 -0.404 0.000 0.986 322 V HN 0.341 nan 8.190 nan 0.000 0.467 323 R N 6.025 126.278 120.500 -0.412 0.000 2.388 323 R HA 0.466 4.806 4.340 0.000 0.000 0.314 323 R C -1.641 174.498 176.300 -0.269 0.000 0.959 323 R CA -0.240 55.718 56.100 -0.238 0.000 0.851 323 R CB 1.574 31.718 30.300 -0.260 0.000 1.168 323 R HN 0.703 nan 8.270 nan 0.000 0.472 324 F N 3.813 123.791 119.950 0.046 0.000 2.404 324 F HA 0.347 4.874 4.527 0.000 0.000 0.354 324 F C -0.067 175.808 175.800 0.126 0.000 1.122 324 F CA -0.851 57.208 58.000 0.098 0.000 1.080 324 F CB 0.921 40.016 39.000 0.158 0.000 1.131 324 F HN 0.115 nan 8.300 nan 0.000 0.471 325 L N 2.847 124.211 121.223 0.235 0.000 2.330 325 L HA 0.386 4.726 4.340 0.000 0.000 0.271 325 L C -0.321 176.634 176.870 0.142 0.000 1.013 325 L CA -0.659 54.292 54.840 0.184 0.000 0.816 325 L CB 1.270 43.399 42.059 0.116 0.000 1.287 325 L HN 0.415 nan 8.230 nan 0.000 0.435 326 D N -0.077 120.393 120.400 0.116 0.000 2.396 326 D HA 0.110 4.750 4.640 0.000 0.000 0.225 326 D C 0.866 177.187 176.300 0.036 0.000 1.121 326 D CA 0.006 54.048 54.000 0.070 0.000 0.853 326 D CB 1.310 42.145 40.800 0.059 0.000 1.043 326 D HN 0.563 nan 8.370 nan 0.000 0.500 327 S N 2.341 118.050 115.700 0.016 0.000 2.555 327 S HA -0.091 4.379 4.470 0.000 0.000 0.230 327 S C 0.961 175.546 174.600 -0.026 0.000 0.978 327 S CA 0.382 58.569 58.200 -0.022 0.000 0.934 327 S CB 0.171 63.358 63.200 -0.021 0.000 0.766 327 S HN 0.432 nan 8.310 nan 0.000 0.533 328 D N 1.206 121.603 120.400 -0.005 0.000 2.289 328 D HA 0.015 4.655 4.640 0.000 0.000 0.207 328 D C 2.034 178.330 176.300 -0.007 0.000 0.966 328 D CA 1.237 55.235 54.000 -0.004 0.000 0.868 328 D CB 0.527 41.332 40.800 0.009 0.000 0.943 328 D HN 0.549 nan 8.370 nan 0.000 0.514 329 V N -2.025 117.886 119.914 -0.005 0.000 2.806 329 V HA 0.186 4.306 4.120 0.000 0.000 0.239 329 V C 0.043 176.083 176.094 -0.090 0.000 1.113 329 V CA 0.230 62.520 62.300 -0.016 0.000 1.137 329 V CB 0.264 32.108 31.823 0.036 0.000 0.865 329 V HN -0.014 nan 8.190 nan 0.000 0.482 330 Y N 1.493 121.634 120.300 -0.265 0.000 2.425 330 Y HA 0.703 5.253 4.550 0.000 0.000 0.344 330 Y C -0.533 175.241 175.900 -0.211 0.000 0.969 330 Y CA -1.338 56.524 58.100 -0.396 0.000 1.052 330 Y CB 1.634 39.662 38.460 -0.720 0.000 1.215 330 Y HN 0.059 nan 8.280 nan 0.000 0.451 331 K N 4.802 124.640 120.400 -0.938 0.000 2.376 331 K HA 0.197 4.517 4.320 0.000 0.000 0.257 331 K C -1.551 174.450 176.600 -0.998 0.000 0.939 331 K CA -0.624 55.249 56.287 -0.690 0.000 0.809 331 K CB 1.366 33.640 32.500 -0.377 0.000 1.121 331 K HN 0.952 nan 8.250 nan 0.000 0.425 332 D N 1.175 121.194 120.400 -0.634 0.000 2.382 332 D HA 0.014 4.654 4.640 0.000 0.000 0.245 332 D C 0.850 177.045 176.300 -0.174 0.000 1.120 332 D CA 0.353 54.138 54.000 -0.357 0.000 0.890 332 D CB 0.969 41.706 40.800 -0.105 0.000 1.201 332 D HN 0.570 nan 8.370 nan 0.000 0.433 333 T N -1.642 112.875 114.554 -0.062 0.000 3.043 333 T HA 0.005 4.355 4.350 0.000 0.000 0.272 333 T C 1.606 176.359 174.700 0.087 0.000 0.990 333 T CA 0.277 62.379 62.100 0.003 0.000 0.897 333 T CB -0.303 68.561 68.868 -0.006 0.000 1.111 333 T HN 0.421 nan 8.240 nan 0.000 0.529 334 T N 0.126 114.770 114.554 0.150 0.000 3.139 334 T HA 0.232 4.582 4.350 0.000 0.000 0.267 334 T C 1.919 176.801 174.700 0.304 0.000 1.164 334 T CA 0.919 63.165 62.100 0.244 0.000 1.075 334 T CB -1.305 67.754 68.868 0.319 0.000 0.904 334 T HN 1.255 nan 8.240 nan 0.000 0.540 335 G N 0.371 109.294 108.800 0.205 0.000 2.221 335 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 335 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 335 G C -0.122 174.857 174.900 0.131 0.000 1.041 335 G CA 0.134 45.318 45.100 0.141 0.000 0.807 335 G HN 0.808 nan 8.290 nan 0.000 0.502 336 Y N 0.675 121.040 120.300 0.109 0.000 2.788 336 Y HA 0.311 4.861 4.550 0.000 0.000 0.341 336 Y C -1.338 174.534 175.900 -0.048 0.000 1.258 336 Y CA -0.438 57.727 58.100 0.107 0.000 1.503 336 Y CB 0.535 39.087 38.460 0.155 0.000 1.325 336 Y HN 0.179 nan 8.280 nan 0.000 0.614 337 P HA -0.095 nan 4.420 nan 0.000 0.260 337 P C 0.125 177.416 177.300 -0.016 0.000 1.172 337 P CA 0.459 63.389 63.100 -0.283 0.000 0.760 337 P CB 0.714 32.164 31.700 -0.418 0.000 0.773 338 E N 3.479 123.698 120.200 0.031 0.000 2.070 338 E HA -0.239 4.111 4.350 0.000 0.000 0.197 338 E C 1.129 177.778 176.600 0.082 0.000 1.004 338 E CA 1.836 58.275 56.400 0.065 0.000 0.805 338 E CB -0.503 29.226 29.700 0.049 0.000 0.744 338 E HN 0.520 nan 8.360 nan 0.000 0.451 339 D N -0.858 119.607 120.400 0.108 0.000 2.352 339 D HA -0.100 4.540 4.640 0.000 0.000 0.232 339 D C 1.345 177.696 176.300 0.085 0.000 1.055 339 D CA 0.291 54.375 54.000 0.141 0.000 0.891 339 D CB -0.108 40.836 40.800 0.240 0.000 0.897 339 D HN 0.325 nan 8.370 nan 0.000 0.529 340 L N -0.959 120.282 121.223 0.030 0.000 2.993 340 L HA 0.244 4.584 4.340 0.000 0.000 0.264 340 L C 0.111 177.007 176.870 0.044 0.000 1.154 340 L CA -0.373 54.440 54.840 -0.046 0.000 0.972 340 L CB 0.812 42.836 42.059 -0.059 0.000 1.373 340 L HN -0.027 nan 8.230 nan 0.000 0.564 341 L N 1.665 122.963 121.223 0.124 0.000 2.260 341 L HA 0.513 4.853 4.340 0.000 0.000 0.289 341 L C 0.373 177.229 176.870 -0.024 0.000 1.057 341 L CA -0.091 54.785 54.840 0.060 0.000 0.811 341 L CB 1.119 43.272 42.059 0.156 0.000 1.184 341 L HN -0.001 nan 8.230 nan 0.000 0.429 342 A N 4.108 126.868 122.820 -0.100 0.000 2.582 342 A HA 0.378 4.698 4.320 0.000 0.000 0.336 342 A C 0.971 178.566 177.584 0.018 0.000 1.445 342 A CA -0.454 51.555 52.037 -0.046 0.000 0.997 342 A CB -0.149 18.794 19.000 -0.096 0.000 1.148 342 A HN 0.900 nan 8.150 nan 0.000 0.514 343 E N 0.978 121.189 120.200 0.018 0.000 2.097 343 E HA -0.189 4.161 4.350 0.000 0.000 0.196 343 E C 0.359 176.974 176.600 0.024 0.000 1.000 343 E CA 1.859 58.264 56.400 0.008 0.000 0.804 343 E CB 0.143 29.842 29.700 -0.002 0.000 0.740 343 E HN 0.715 nan 8.360 nan 0.000 0.454 344 D N -1.650 118.779 120.400 0.048 0.000 2.891 344 D HA 0.184 4.824 4.640 0.000 0.000 0.332 344 D C 0.901 177.262 176.300 0.102 0.000 1.369 344 D CA 0.066 54.103 54.000 0.061 0.000 0.827 344 D CB 0.242 41.065 40.800 0.038 0.000 1.141 344 D HN 0.113 nan 8.370 nan 0.000 0.464 345 G N 0.016 108.914 108.800 0.162 0.000 2.572 345 G HA2 0.000 3.960 3.960 0.000 0.000 0.216 345 G HA3 0.000 3.960 3.960 0.000 0.000 0.216 345 G C 0.570 175.634 174.900 0.273 0.000 1.133 345 G CA 0.028 45.295 45.100 0.279 0.000 0.791 345 G HN 0.328 nan 8.290 nan 0.000 0.538 346 L N 2.597 123.947 121.223 0.211 0.000 2.276 346 L HA 0.499 4.839 4.340 0.000 0.000 0.286 346 L C -0.485 176.420 176.870 0.058 0.000 1.024 346 L CA -0.276 54.645 54.840 0.135 0.000 0.826 346 L CB 1.394 43.567 42.059 0.190 0.000 1.211 346 L HN 0.142 nan 8.230 nan 0.000 0.422 347 S N 4.207 119.910 115.700 0.005 0.000 2.482 347 S HA 0.622 5.092 4.470 0.000 0.000 0.303 347 S C -0.575 174.006 174.600 -0.032 0.000 1.091 347 S CA -0.740 57.455 58.200 -0.008 0.000 1.057 347 S CB 2.206 65.399 63.200 -0.011 0.000 1.031 347 S HN 0.467 nan 8.310 nan 0.000 0.485 348 V N 2.530 122.433 119.914 -0.018 0.000 2.487 348 V HA 0.543 4.663 4.120 0.000 0.000 0.298 348 V C 1.156 177.242 176.094 -0.014 0.000 1.028 348 V CA 0.104 62.391 62.300 -0.022 0.000 0.860 348 V CB 1.210 33.027 31.823 -0.009 0.000 0.991 348 V HN 1.301 nan 8.190 nan 0.000 0.427 349 S N 3.494 119.181 115.700 -0.021 0.000 2.393 349 S HA -0.234 4.236 4.470 0.000 0.000 0.235 349 S C 0.773 175.370 174.600 -0.004 0.000 1.061 349 S CA 1.904 60.095 58.200 -0.015 0.000 1.129 349 S CB -0.434 62.755 63.200 -0.019 0.000 1.011 349 S HN 1.013 nan 8.310 nan 0.000 0.436 350 D N 0.810 121.212 120.400 0.004 0.000 2.462 350 D HA 0.337 4.977 4.640 0.000 0.000 0.245 350 D C -1.239 175.077 176.300 0.026 0.000 1.122 350 D CA -0.368 53.640 54.000 0.013 0.000 0.864 350 D CB 0.384 41.191 40.800 0.013 0.000 1.098 350 D HN 0.456 nan 8.370 nan 0.000 0.541 351 N N 2.718 121.435 118.700 0.029 0.000 2.541 351 N HA 0.066 4.806 4.740 0.000 0.000 0.297 351 N C -0.170 175.369 175.510 0.049 0.000 1.503 351 N CA -0.373 52.705 53.050 0.045 0.000 0.919 351 N CB 0.371 38.884 38.487 0.043 0.000 1.305 351 N HN 0.364 nan 8.380 nan 0.000 0.501 352 S N 0.360 116.085 115.700 0.042 0.000 2.624 352 S HA 0.387 4.857 4.470 0.000 0.000 0.263 352 S C -2.400 172.233 174.600 0.055 0.000 1.287 352 S CA -1.090 57.134 58.200 0.041 0.000 0.990 352 S CB 0.817 64.035 63.200 0.029 0.000 0.950 352 S HN 0.136 nan 8.310 nan 0.000 0.561 353 P HA 0.081 nan 4.420 nan 0.000 0.265 353 P C -0.827 176.504 177.300 0.052 0.000 1.193 353 P CA -0.303 62.835 63.100 0.064 0.000 0.765 353 P CB 0.194 31.925 31.700 0.053 0.000 0.823 354 L N 3.737 124.996 121.223 0.060 0.000 2.259 354 L HA 0.496 4.836 4.340 0.000 0.000 0.288 354 L C 0.091 176.967 176.870 0.011 0.000 1.051 354 L CA -0.921 53.939 54.840 0.034 0.000 0.824 354 L CB -0.057 42.026 42.059 0.040 0.000 1.206 354 L HN 0.435 nan 8.230 nan 0.000 0.429 355 A N 7.862 130.682 122.820 -0.001 0.000 2.425 355 A HA 0.529 4.849 4.320 0.000 0.000 0.242 355 A C -2.299 175.264 177.584 -0.035 0.000 1.077 355 A CA -0.930 51.101 52.037 -0.011 0.000 0.781 355 A CB -0.642 18.352 19.000 -0.010 0.000 1.020 355 A HN 0.666 nan 8.150 nan 0.000 0.494 356 P HA 0.293 nan 4.420 nan 0.000 0.276 356 P C 0.786 178.036 177.300 -0.084 0.000 1.243 356 P CA 1.258 64.323 63.100 -0.058 0.000 0.768 356 P CB 1.009 32.688 31.700 -0.035 0.000 0.856 357 G N 2.812 111.525 108.800 -0.145 0.000 2.391 357 G HA2 -0.170 3.790 3.960 0.000 0.000 0.204 357 G HA3 -0.170 3.790 3.960 0.000 0.000 0.204 357 G C 0.086 174.883 174.900 -0.172 0.000 1.012 357 G CA -0.347 44.647 45.100 -0.176 0.000 0.651 357 G HN 0.529 nan 8.290 nan 0.000 0.494 358 E N 0.372 120.500 120.200 -0.121 0.000 2.342 358 E HA 0.586 4.936 4.350 0.000 0.000 0.257 358 E C -0.185 176.356 176.600 -0.098 0.000 1.150 358 E CA 0.483 56.828 56.400 -0.092 0.000 0.926 358 E CB 1.321 30.988 29.700 -0.055 0.000 1.074 358 E HN 0.179 nan 8.360 nan 0.000 0.449 359 T N 0.875 115.388 114.554 -0.067 0.000 3.143 359 T HA 0.440 4.790 4.350 0.000 0.000 0.312 359 T C -1.564 173.118 174.700 -0.029 0.000 0.986 359 T CA -0.827 61.241 62.100 -0.054 0.000 1.024 359 T CB 0.429 69.262 68.868 -0.057 0.000 1.030 359 T HN 0.574 nan 8.240 nan 0.000 0.448 360 R N 2.117 122.608 120.500 -0.016 0.000 2.807 360 R HA 0.823 5.163 4.340 0.000 0.000 0.276 360 R C -1.157 175.145 176.300 0.004 0.000 0.979 360 R CA -0.812 55.286 56.100 -0.004 0.000 0.928 360 R CB 1.469 31.771 30.300 0.003 0.000 1.191 360 R HN 0.469 nan 8.270 nan 0.000 0.471 361 T N 1.227 115.782 114.554 0.002 0.000 2.829 361 T HA 0.524 4.874 4.350 0.000 0.000 0.282 361 T C -0.708 173.993 174.700 0.002 0.000 0.990 361 T CA -0.664 61.437 62.100 0.002 0.000 1.028 361 T CB 1.641 70.507 68.868 -0.003 0.000 0.951 361 T HN 0.335 nan 8.240 nan 0.000 0.460 362 V N 1.859 121.773 119.914 0.000 0.000 2.971 362 V HA 0.369 4.489 4.120 0.000 0.000 0.309 362 V C -1.207 174.873 176.094 -0.023 0.000 1.130 362 V CA -0.955 61.342 62.300 -0.004 0.000 0.964 362 V CB 2.570 34.401 31.823 0.014 0.000 1.029 362 V HN 0.884 nan 8.190 nan 0.000 0.427 363 D N 2.204 122.584 120.400 -0.033 0.000 2.177 363 D HA 0.566 5.206 4.640 0.000 0.000 0.247 363 D C -0.895 175.362 176.300 -0.072 0.000 1.063 363 D CA 0.073 54.040 54.000 -0.055 0.000 0.867 363 D CB 2.282 43.050 40.800 -0.054 0.000 1.168 363 D HN 0.205 nan 8.370 nan 0.000 0.445 364 V N 1.939 121.788 119.914 -0.109 0.000 2.588 364 V HA 0.374 4.494 4.120 0.000 0.000 0.304 364 V C -0.254 175.728 176.094 -0.186 0.000 1.042 364 V CA -0.436 61.781 62.300 -0.139 0.000 0.877 364 V CB 2.385 34.104 31.823 -0.174 0.000 0.996 364 V HN 0.529 nan 8.190 nan 0.000 0.425 365 T N 4.424 118.875 114.554 -0.172 0.000 2.864 365 T HA 0.622 4.972 4.350 0.000 0.000 0.299 365 T C -0.077 174.470 174.700 -0.255 0.000 1.011 365 T CA -0.231 61.739 62.100 -0.216 0.000 0.975 365 T CB 1.385 70.154 68.868 -0.164 0.000 0.962 365 T HN 0.885 nan 8.240 nan 0.000 0.448 366 A N 2.754 125.316 122.820 -0.431 0.000 2.366 366 A HA 0.739 5.059 4.320 0.000 0.000 0.272 366 A C 0.318 177.546 177.584 -0.594 0.000 1.135 366 A CA -0.454 51.108 52.037 -0.791 0.000 0.804 366 A CB 0.532 18.724 19.000 -1.348 0.000 1.064 366 A HN 0.653 nan 8.150 nan 0.000 0.499 367 S N 1.506 117.109 115.700 -0.162 0.000 2.649 367 S HA 0.565 5.035 4.470 0.000 0.000 0.274 367 S C -1.805 173.019 174.600 0.372 0.000 1.176 367 S CA -0.608 57.642 58.200 0.083 0.000 0.988 367 S CB 0.901 64.113 63.200 0.019 0.000 1.071 367 S HN 0.895 nan 8.310 nan 0.000 0.478 368 D N 2.190 122.821 120.400 0.385 0.000 2.751 368 D HA 0.288 4.928 4.640 0.000 0.000 0.236 368 D C 0.808 177.281 176.300 0.288 0.000 1.196 368 D CA -0.061 54.122 54.000 0.305 0.000 0.741 368 D CB 1.537 42.487 40.800 0.250 0.000 1.474 368 D HN 0.577 nan 8.370 nan 0.000 0.452 369 A N 2.056 124.996 122.820 0.201 0.000 1.997 369 A HA -0.163 4.157 4.320 0.000 0.000 0.221 369 A C 2.083 179.804 177.584 0.228 0.000 1.172 369 A CA 2.799 54.950 52.037 0.191 0.000 0.645 369 A CB -0.596 18.485 19.000 0.135 0.000 0.813 369 A HN 0.659 nan 8.150 nan 0.000 0.454 370 A N -1.853 121.095 122.820 0.214 0.000 1.948 370 A HA -0.221 4.099 4.320 0.000 0.000 0.220 370 A C 1.931 179.687 177.584 0.287 0.000 1.177 370 A CA 1.620 53.788 52.037 0.218 0.000 0.636 370 A CB -0.900 18.122 19.000 0.038 0.000 0.815 370 A HN 0.873 nan 8.150 nan 0.000 0.449 371 W N 0.230 121.640 121.300 0.183 0.000 2.392 371 W HA -0.101 4.559 4.660 -0.000 0.000 0.279 371 W C 2.049 178.671 176.519 0.173 0.000 1.225 371 W CA 1.784 59.255 57.345 0.209 0.000 1.233 371 W CB 0.161 29.771 29.460 0.250 0.000 1.122 371 W HN 0.501 nan 8.180 nan 0.000 0.561 372 E N -1.500 118.860 120.200 0.266 0.000 2.206 372 E HA -0.088 4.262 4.350 0.000 0.000 0.195 372 E C 2.086 178.728 176.600 0.070 0.000 0.935 372 E CA 0.611 57.093 56.400 0.136 0.000 0.875 372 E CB -0.105 29.730 29.700 0.225 0.000 0.841 372 E HN -0.029 nan 8.360 nan 0.000 0.477 373 V N 0.512 120.503 119.914 0.128 0.000 2.427 373 V HA -0.214 3.906 4.120 0.000 0.000 0.248 373 V C 1.224 177.302 176.094 -0.026 0.000 1.051 373 V CA 1.543 63.881 62.300 0.063 0.000 1.048 373 V CB -0.328 31.559 31.823 0.107 0.000 0.666 373 V HN 0.356 nan 8.190 nan 0.000 0.456 374 Y N -0.273 120.007 120.300 -0.034 0.000 2.461 374 Y HA 0.243 4.793 4.550 -0.000 0.000 0.277 374 Y C 1.279 177.108 175.900 -0.118 0.000 1.182 374 Y CA -0.244 57.819 58.100 -0.061 0.000 1.276 374 Y CB -0.003 38.429 38.460 -0.047 0.000 1.087 374 Y HN 0.185 nan 8.280 nan 0.000 0.519 375 R N -1.152 119.307 120.500 -0.068 0.000 3.878 375 R HA -0.258 4.082 4.340 0.000 0.000 0.330 375 R C 0.871 177.019 176.300 -0.254 0.000 1.186 375 R CA 0.696 56.712 56.100 -0.140 0.000 0.885 375 R CB -2.372 27.882 30.300 -0.076 0.000 1.377 375 R HN 0.437 nan 8.270 nan 0.000 0.523 376 L N 0.383 121.339 121.223 -0.446 0.000 2.079 376 L HA -0.222 4.118 4.340 0.000 0.000 0.210 376 L C 2.639 178.944 176.870 -0.942 0.000 1.081 376 L CA 2.170 56.624 54.840 -0.643 0.000 0.752 376 L CB -0.738 40.793 42.059 -0.881 0.000 0.896 376 L HN 0.484 nan 8.230 nan 0.000 0.433 377 S N -0.523 114.307 115.700 -1.450 0.000 2.434 377 S HA -0.270 4.200 4.470 0.000 0.000 0.243 377 S C 1.353 175.844 174.600 -0.181 0.000 1.045 377 S CA 1.893 59.506 58.200 -0.978 0.000 1.019 377 S CB -0.552 62.395 63.200 -0.421 0.000 0.811 377 S HN 0.417 nan 8.310 nan 0.000 0.485 378 D N 0.851 121.197 120.400 -0.091 0.000 2.363 378 D HA 0.177 4.817 4.640 0.000 0.000 0.226 378 D C 1.507 177.928 176.300 0.202 0.000 1.020 378 D CA -0.032 54.094 54.000 0.210 0.000 0.892 378 D CB -0.322 40.595 40.800 0.195 0.000 0.900 378 D HN 0.347 nan 8.370 nan 0.000 0.531 379 I N 0.901 121.485 120.570 0.023 0.000 2.502 379 I HA -0.245 3.925 4.170 0.000 0.000 0.258 379 I C 1.839 178.023 176.117 0.111 0.000 1.172 379 I CA 0.657 61.983 61.300 0.044 0.000 1.430 379 I CB -0.203 37.722 38.000 -0.124 0.000 1.086 379 I HN 0.020 nan 8.210 nan 0.000 0.440 380 I N -0.249 120.398 120.570 0.128 0.000 2.756 380 I HA -0.272 3.898 4.170 0.000 0.000 0.262 380 I C 1.543 177.582 176.117 -0.131 0.000 1.225 380 I CA 1.576 62.910 61.300 0.056 0.000 1.472 380 I CB -0.317 37.684 38.000 0.001 0.000 1.094 380 I HN 0.152 nan 8.210 nan 0.000 0.454 381 Y N -0.296 120.073 120.300 0.116 0.000 2.449 381 Y HA 0.237 4.787 4.550 0.000 0.000 0.254 381 Y C 0.631 176.567 175.900 0.060 0.000 1.140 381 Y CA -0.742 57.407 58.100 0.082 0.000 1.272 381 Y CB -0.267 38.235 38.460 0.071 0.000 1.114 381 Y HN 0.031 nan 8.280 nan 0.000 0.525 382 D N 2.158 122.666 120.400 0.181 0.000 2.341 382 D HA 0.070 4.710 4.640 0.000 0.000 0.245 382 D C -1.536 174.706 176.300 -0.098 0.000 1.106 382 D CA -1.390 52.640 54.000 0.050 0.000 0.905 382 D CB 1.012 41.825 40.800 0.022 0.000 1.202 382 D HN 0.090 nan 8.370 nan 0.000 0.426 383 P HA 0.051 nan 4.420 nan 0.000 0.253 383 P C -0.297 176.843 177.300 -0.267 0.000 1.260 383 P CA 0.396 63.405 63.100 -0.152 0.000 0.800 383 P CB 0.546 32.202 31.700 -0.074 0.000 1.162 384 D N -0.306 119.773 120.400 -0.536 0.000 2.364 384 D HA 0.072 4.712 4.640 0.000 0.000 0.251 384 D C -0.695 175.416 176.300 -0.316 0.000 1.282 384 D CA -0.342 53.382 54.000 -0.460 0.000 0.927 384 D CB 0.467 40.891 40.800 -0.626 0.000 1.267 384 D HN -0.316 nan 8.370 nan 0.000 0.531 385 S N 3.145 118.793 115.700 -0.087 0.000 4.085 385 S HA 0.244 4.714 4.470 0.000 0.000 0.189 385 S C 0.195 174.876 174.600 0.134 0.000 1.392 385 S CA -0.170 58.059 58.200 0.047 0.000 0.972 385 S CB -0.390 62.880 63.200 0.116 0.000 1.482 385 S HN 0.272 nan 8.310 nan 0.000 0.446 386 R N 1.427 122.022 120.500 0.159 0.000 2.670 386 R HA 0.552 4.892 4.340 0.000 0.000 0.289 386 R C -0.602 175.913 176.300 0.358 0.000 0.965 386 R CA -0.700 55.548 56.100 0.247 0.000 0.899 386 R CB 1.422 31.834 30.300 0.187 0.000 1.173 386 R HN 0.464 nan 8.270 nan 0.000 0.456 387 F N 0.222 120.271 119.950 0.166 0.000 2.671 387 F HA 0.944 5.471 4.527 -0.000 0.000 0.373 387 F C -1.198 174.688 175.800 0.143 0.000 1.122 387 F CA -1.477 56.625 58.000 0.170 0.000 1.082 387 F CB 1.320 40.424 39.000 0.173 0.000 1.399 387 F HN 0.543 nan 8.300 nan 0.000 0.509 388 A N 0.058 122.830 122.820 -0.080 0.000 2.565 388 A HA 0.737 5.057 4.320 0.000 0.000 0.298 388 A C -0.827 176.782 177.584 0.041 0.000 1.062 388 A CA 0.001 51.850 52.037 -0.313 0.000 0.723 388 A CB 0.821 19.483 19.000 -0.563 0.000 1.282 388 A HN 1.986 nan 8.150 nan 0.000 0.400 389 G N -0.139 108.665 108.800 0.007 0.000 2.606 389 G HA2 0.630 4.590 3.960 0.000 0.000 0.300 389 G HA3 0.630 4.590 3.960 0.000 0.000 0.300 389 G C -1.784 173.096 174.900 -0.033 0.000 1.360 389 G CA -0.670 44.461 45.100 0.052 0.000 0.783 389 G HN 0.901 nan 8.290 nan 0.000 0.484 390 L N 0.480 121.704 121.223 0.002 0.000 2.346 390 L HA 0.572 4.912 4.340 0.000 0.000 0.276 390 L C -0.377 176.447 176.870 -0.077 0.000 1.006 390 L CA -0.752 53.951 54.840 -0.228 0.000 0.817 390 L CB 1.881 43.627 42.059 -0.523 0.000 1.272 390 L HN 0.246 nan 8.230 nan 0.000 0.421 391 L N 2.361 123.448 121.223 -0.227 0.000 2.343 391 L HA 0.512 4.852 4.340 0.000 0.000 0.275 391 L C -1.111 175.397 176.870 -0.604 0.000 1.056 391 L CA -0.399 54.320 54.840 -0.201 0.000 0.804 391 L CB 1.440 43.464 42.059 -0.058 0.000 1.203 391 L HN 0.372 nan 8.230 nan 0.000 0.440 392 F N 1.578 121.396 119.950 -0.219 0.000 2.499 392 F HA 0.454 4.981 4.527 0.000 0.000 0.333 392 F C -0.371 175.206 175.800 -0.373 0.000 1.138 392 F CA -0.325 57.518 58.000 -0.263 0.000 0.945 392 F CB 1.230 40.114 39.000 -0.193 0.000 1.181 392 F HN 0.114 nan 8.300 nan 0.000 0.435 393 F N 3.245 123.092 119.950 -0.172 0.000 2.443 393 F HA 0.615 5.142 4.527 0.000 0.000 0.335 393 F C -0.544 175.105 175.800 -0.252 0.000 1.104 393 F CA -0.915 57.054 58.000 -0.051 0.000 1.013 393 F CB 1.247 40.218 39.000 -0.047 0.000 1.136 393 F HN 0.194 nan 8.300 nan 0.000 0.470 394 F N 1.238 121.307 119.950 0.198 0.000 2.520 394 F HA 0.324 4.851 4.527 0.000 0.000 0.322 394 F C 0.089 175.968 175.800 0.132 0.000 1.103 394 F CA -1.188 56.892 58.000 0.133 0.000 0.926 394 F CB 1.347 40.404 39.000 0.095 0.000 1.154 394 F HN 0.470 nan 8.300 nan 0.000 0.453 395 D N 1.697 122.239 120.400 0.237 0.000 2.440 395 D HA 0.359 4.999 4.640 0.000 0.000 0.269 395 D C 1.188 177.587 176.300 0.165 0.000 1.249 395 D CA -0.162 53.938 54.000 0.167 0.000 1.055 395 D CB 0.189 41.049 40.800 0.099 0.000 1.104 395 D HN 0.496 nan 8.370 nan 0.000 0.561 396 A N -0.606 122.281 122.820 0.112 0.000 1.851 396 A HA -0.126 4.194 4.320 0.000 0.000 0.216 396 A C 2.040 179.678 177.584 0.090 0.000 1.195 396 A CA 2.842 54.933 52.037 0.090 0.000 0.622 396 A CB -1.730 17.308 19.000 0.064 0.000 0.831 396 A HN 0.784 nan 8.150 nan 0.000 0.444 397 T N -3.665 110.939 114.554 0.085 0.000 3.252 397 T HA 0.404 4.754 4.350 0.000 0.000 0.250 397 T C 1.216 175.982 174.700 0.110 0.000 1.123 397 T CA 1.011 63.160 62.100 0.081 0.000 1.006 397 T CB -0.253 68.652 68.868 0.062 0.000 0.992 397 T HN 1.848 nan 8.240 nan 0.000 0.547 398 G N 2.146 111.040 108.800 0.157 0.000 2.141 398 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 398 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 398 G C -0.146 174.914 174.900 0.265 0.000 0.982 398 G CA -0.132 45.107 45.100 0.231 0.000 0.662 398 G HN 0.912 nan 8.290 nan 0.000 0.527 399 N N -0.055 118.746 118.700 0.168 0.000 2.509 399 N HA 0.649 5.389 4.740 0.000 0.000 0.287 399 N C 0.028 175.553 175.510 0.025 0.000 1.121 399 N CA -0.462 52.650 53.050 0.104 0.000 0.977 399 N CB 1.151 39.672 38.487 0.056 0.000 1.167 399 N HN 0.696 nan 8.380 nan 0.000 0.476 400 R N -0.374 120.064 120.500 -0.104 0.000 2.534 400 R HA 0.433 4.773 4.340 0.000 0.000 0.301 400 R C -0.919 175.254 176.300 -0.212 0.000 0.961 400 R CA -0.751 55.130 56.100 -0.364 0.000 0.871 400 R CB 0.958 30.677 30.300 -0.969 0.000 1.170 400 R HN 0.420 nan 8.270 nan 0.000 0.446 401 Q N 1.334 121.041 119.800 -0.156 0.000 2.259 401 Q HA 0.394 4.734 4.340 0.000 0.000 0.249 401 Q C -0.846 175.085 176.000 -0.115 0.000 0.914 401 Q CA -0.590 55.149 55.803 -0.106 0.000 0.904 401 Q CB 2.176 30.859 28.738 -0.093 0.000 1.213 401 Q HN 0.572 nan 8.270 nan 0.000 0.428 402 V N 4.162 123.968 119.914 -0.180 0.000 2.398 402 V HA 0.754 4.874 4.120 0.000 0.000 0.286 402 V C -0.951 174.963 176.094 -0.300 0.000 1.026 402 V CA -0.548 61.517 62.300 -0.392 0.000 0.868 402 V CB 1.269 32.752 31.823 -0.567 0.000 0.982 402 V HN 0.612 nan 8.190 nan 0.000 0.443 403 V N 4.544 124.308 119.914 -0.249 0.000 2.680 403 V HA 0.649 4.769 4.120 0.000 0.000 0.309 403 V C -0.532 175.434 176.094 -0.213 0.000 1.052 403 V CA -0.645 61.550 62.300 -0.176 0.000 0.908 403 V CB 1.657 33.444 31.823 -0.060 0.000 1.001 403 V HN 1.117 nan 8.190 nan 0.000 0.431 404 Q N 4.177 123.866 119.800 -0.185 0.000 2.243 404 Q HA 0.698 5.038 4.340 0.000 0.000 0.252 404 Q C -0.734 175.231 176.000 -0.058 0.000 0.909 404 Q CA -0.751 54.960 55.803 -0.152 0.000 0.922 404 Q CB 1.659 30.329 28.738 -0.113 0.000 1.215 404 Q HN 0.954 nan 8.270 nan 0.000 0.427 405 I N 0.234 120.774 120.570 -0.049 0.000 2.603 405 I HA 0.742 4.912 4.170 0.000 0.000 0.300 405 I C -1.216 174.782 176.117 -0.199 0.000 1.017 405 I CA -0.938 60.325 61.300 -0.060 0.000 1.098 405 I CB 2.037 40.029 38.000 -0.013 0.000 1.279 405 I HN 0.726 nan 8.210 nan 0.000 0.437 406 D N 3.783 124.044 120.400 -0.231 0.000 2.655 406 D HA 0.864 5.504 4.640 0.000 0.000 0.229 406 D C -1.195 174.902 176.300 -0.338 0.000 1.229 406 D CA -0.481 53.266 54.000 -0.421 0.000 0.807 406 D CB 2.281 43.050 40.800 -0.052 0.000 1.514 406 D HN 1.171 nan 8.370 nan 0.000 0.444 407 A N 1.114 123.664 122.820 -0.450 0.000 2.522 407 A HA 0.689 5.009 4.320 0.000 0.000 0.291 407 A C -3.055 174.581 177.584 0.088 0.000 1.039 407 A CA -1.250 50.727 52.037 -0.099 0.000 0.643 407 A CB 0.729 19.744 19.000 0.024 0.000 1.310 407 A HN 0.477 nan 8.150 nan 0.000 0.436 408 P HA 0.504 nan 4.420 nan 0.000 0.279 408 P C -0.970 176.527 177.300 0.329 0.000 1.239 408 P CA -0.154 63.081 63.100 0.225 0.000 0.789 408 P CB 0.719 32.506 31.700 0.145 0.000 0.933 409 L N 4.542 125.972 121.223 0.345 0.000 2.319 409 L HA 0.507 4.847 4.340 0.000 0.000 0.281 409 L C -1.137 175.904 176.870 0.284 0.000 1.005 409 L CA -0.356 54.651 54.840 0.279 0.000 0.828 409 L CB 0.425 42.609 42.059 0.209 0.000 1.227 409 L HN 0.191 nan 8.230 nan 0.000 0.415 410 I N 7.605 128.308 120.570 0.221 0.000 2.377 410 I HA 0.509 4.679 4.170 0.000 0.000 0.293 410 I C -2.001 174.108 176.117 -0.014 0.000 0.987 410 I CA -1.861 59.523 61.300 0.139 0.000 1.185 410 I CB 1.538 39.567 38.000 0.048 0.000 1.341 410 I HN 0.516 nan 8.210 nan 0.000 0.455 411 P HA 0.144 nan 4.420 nan 0.000 0.272 411 P C -0.911 175.836 177.300 -0.921 0.000 1.230 411 P CA -0.323 62.190 63.100 -0.978 0.000 0.788 411 P CB 1.036 32.222 31.700 -0.858 0.000 0.949 412 S N 0.025 115.073 115.700 -1.087 0.000 2.541 412 S HA 0.614 5.084 4.470 0.000 0.000 0.280 412 S C -0.273 173.779 174.600 -0.912 0.000 1.112 412 S CA -0.533 57.156 58.200 -0.851 0.000 0.925 412 S CB 0.920 63.876 63.200 -0.407 0.000 1.067 412 S HN 0.276 nan 8.310 nan 0.000 0.479 413 F N 0.674 120.555 119.950 -0.114 0.000 2.699 413 F HA 0.406 4.933 4.527 -0.000 0.000 0.295 413 F C 0.749 176.513 175.800 -0.060 0.000 1.052 413 F CA -0.568 57.378 58.000 -0.089 0.000 1.239 413 F CB 0.021 38.975 39.000 -0.076 0.000 1.018 413 F HN 0.554 nan 8.300 nan 0.000 0.627 414 M N 0.000 119.673 119.600 0.122 0.000 2.572 414 M HA 0.000 4.480 4.480 0.000 0.000 0.227 414 M CA 0.000 55.341 55.300 0.068 0.000 0.988 414 M CB 0.000 32.643 32.600 0.072 0.000 1.302 414 M HN 0.000 nan 8.290 nan 0.000 0.411