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 1p1o_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTTDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEcG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.526 175.510 0.027 0.000 1.280 3 N CA 0.000 53.069 53.050 0.033 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 K N 0.198 120.613 120.400 0.025 0.000 2.435 4 K HA 0.930 5.236 4.320 -0.022 0.000 0.251 4 K C 0.223 176.841 176.600 0.029 0.000 0.954 4 K CA -0.239 56.058 56.287 0.017 0.000 0.820 4 K CB 0.981 nan 32.500 nan 0.000 1.292 4 K HN 1.016 nan 8.250 nan 0.000 0.436 5 T N 1.935 116.508 114.554 0.031 0.000 2.867 5 T HA 0.239 4.576 4.350 -0.022 0.000 0.297 5 T C 0.291 175.006 174.700 0.025 0.000 0.989 5 T CA -0.176 61.955 62.100 0.052 0.000 1.159 5 T CB 0.229 69.117 68.868 0.034 0.000 0.928 5 T HN 0.408 nan 8.240 nan 0.000 0.538 6 V N 5.271 125.209 119.914 0.041 0.000 2.488 6 V HA 0.121 4.227 4.120 -0.022 0.000 0.277 6 V C 0.469 176.570 176.094 0.010 0.000 1.046 6 V CA -0.524 61.729 62.300 -0.079 0.000 0.986 6 V CB 1.170 32.763 31.823 -0.383 0.000 0.989 6 V HN 0.660 nan 8.190 nan 0.000 0.475 7 V N 6.818 126.712 119.914 -0.032 0.000 2.389 7 V HA 0.198 4.305 4.120 -0.022 0.000 0.264 7 V C 0.171 176.252 176.094 -0.022 0.000 1.049 7 V CA -0.273 62.025 62.300 -0.005 0.000 0.932 7 V CB 1.297 33.108 31.823 -0.019 0.000 1.011 7 V HN 0.614 nan 8.190 nan 0.000 0.475 8 V N 4.542 124.471 119.914 0.024 0.000 2.407 8 V HA 0.325 4.432 4.120 -0.022 0.000 0.278 8 V C 0.538 176.609 176.094 -0.039 0.000 1.037 8 V CA -0.124 62.173 62.300 -0.006 0.000 0.900 8 V CB 1.637 33.491 31.823 0.053 0.000 0.983 8 V HN 0.894 nan 8.190 nan 0.000 0.459 9 T N 3.851 118.364 114.554 -0.068 0.000 2.837 9 T HA 0.617 4.953 4.350 -0.022 0.000 0.285 9 T C -0.249 174.386 174.700 -0.108 0.000 0.984 9 T CA 0.028 62.078 62.100 -0.084 0.000 1.049 9 T CB 1.335 70.156 68.868 -0.078 0.000 0.947 9 T HN 0.931 nan 8.240 nan 0.000 0.472 10 T N 3.361 117.831 114.554 -0.140 0.000 2.671 10 T HA 0.678 5.015 4.350 -0.022 0.000 0.300 10 T C -1.723 172.855 174.700 -0.204 0.000 1.238 10 T CA -0.656 61.343 62.100 -0.168 0.000 1.020 10 T CB 1.182 69.946 68.868 -0.174 0.000 1.503 10 T HN 0.679 nan 8.240 nan 0.000 0.497 11 I N 1.375 121.809 120.570 -0.227 0.000 2.647 11 I HA 0.549 4.706 4.170 -0.022 0.000 0.295 11 I C -1.069 174.946 176.117 -0.171 0.000 1.078 11 I CA -1.261 59.892 61.300 -0.245 0.000 1.048 11 I CB 1.696 39.439 38.000 -0.429 0.000 1.239 11 I HN 0.580 nan 8.210 nan 0.000 0.421 12 L N 6.157 127.305 121.223 -0.124 0.000 2.454 12 L HA 0.264 4.591 4.340 -0.022 0.000 0.284 12 L C -0.650 176.206 176.870 -0.023 0.000 1.139 12 L CA 0.379 55.183 54.840 -0.060 0.000 0.911 12 L CB -0.183 41.860 42.059 -0.027 0.000 1.262 12 L HN 0.489 nan 8.230 nan 0.000 0.453 13 E N 2.140 122.344 120.200 0.008 0.000 2.281 13 E HA 0.285 4.622 4.350 -0.022 0.000 0.266 13 E C -1.075 175.580 176.600 0.093 0.000 0.893 13 E CA -0.396 56.060 56.400 0.092 0.000 0.798 13 E CB 1.500 31.279 29.700 0.130 0.000 1.245 13 E HN 0.318 nan 8.360 nan 0.000 0.410 14 S N 5.710 121.398 115.700 -0.021 0.000 2.565 14 S HA 0.287 4.744 4.470 -0.022 0.000 0.276 14 S C -1.907 172.207 174.600 -0.811 0.000 1.326 14 S CA -0.840 57.174 58.200 -0.310 0.000 1.045 14 S CB 0.974 64.091 63.200 -0.139 0.000 0.918 14 S HN 0.516 nan 8.310 nan 0.000 0.505 15 P HA 0.213 nan 4.420 nan 0.000 0.262 15 P C -0.162 176.657 177.300 -0.803 0.000 1.651 15 P CA -0.102 62.359 63.100 -1.064 0.000 1.119 15 P CB -0.076 30.873 31.700 -1.252 0.000 1.552 16 Y N -0.081 119.980 120.300 -0.398 0.000 2.153 16 Y HA 0.030 4.565 4.550 -0.024 0.000 0.289 16 Y C 1.362 177.101 175.900 -0.268 0.000 1.127 16 Y CA 0.858 58.831 58.100 -0.212 0.000 1.131 16 Y CB -0.217 38.198 38.460 -0.076 0.000 0.995 16 Y HN -0.254 nan 8.280 nan 0.000 0.505 17 V N 1.284 121.161 119.914 -0.063 0.000 2.612 17 V HA 0.374 4.480 4.120 -0.022 0.000 0.301 17 V C -0.690 175.364 176.094 -0.066 0.000 1.059 17 V CA -0.945 61.292 62.300 -0.106 0.000 0.886 17 V CB 1.697 33.443 31.823 -0.129 0.000 1.007 17 V HN 0.113 nan 8.190 nan 0.000 0.426 18 M N 4.575 124.158 119.600 -0.029 0.000 2.531 18 M HA 0.645 5.111 4.480 -0.022 0.000 0.286 18 M C -0.971 175.391 176.300 0.103 0.000 1.232 18 M CA -0.780 54.534 55.300 0.024 0.000 0.877 18 M CB 2.476 35.069 32.600 -0.013 0.000 1.726 18 M HN 0.337 nan 8.290 nan 0.000 0.463 19 M N 1.914 121.549 119.600 0.058 0.000 2.219 19 M HA 0.292 4.759 4.480 -0.022 0.000 0.353 19 M C -0.159 176.168 176.300 0.046 0.000 1.304 19 M CA 0.232 55.512 55.300 -0.034 0.000 1.115 19 M CB -0.117 32.319 32.600 -0.274 0.000 1.664 19 M HN 0.542 nan 8.290 nan 0.000 0.459 20 K N 1.985 122.428 120.400 0.071 0.000 2.319 20 K HA 0.113 4.420 4.320 -0.022 0.000 0.265 20 K C 1.412 178.113 176.600 0.169 0.000 1.000 20 K CA 0.252 56.608 56.287 0.115 0.000 0.943 20 K CB 0.409 32.963 32.500 0.091 0.000 0.950 20 K HN 0.702 nan 8.250 nan 0.000 0.485 21 K N 1.953 122.430 120.400 0.128 0.000 2.103 21 K HA -0.153 4.153 4.320 -0.022 0.000 0.207 21 K C 1.087 177.719 176.600 0.053 0.000 1.048 21 K CA 2.121 58.476 56.287 0.113 0.000 0.930 21 K CB -0.873 31.671 32.500 0.073 0.000 0.716 21 K HN 0.834 nan 8.250 nan 0.000 0.444 22 N N 0.694 119.406 118.700 0.020 0.000 2.378 22 N HA 0.001 4.727 4.740 -0.022 0.000 0.243 22 N C 0.923 176.373 175.510 -0.099 0.000 1.137 22 N CA 0.545 53.558 53.050 -0.061 0.000 0.862 22 N CB -0.656 37.813 38.487 -0.029 0.000 1.116 22 N HN 0.775 nan 8.380 nan 0.000 0.499 23 H N -0.424 118.619 119.070 -0.045 0.000 2.426 23 H HA 0.015 4.558 4.556 -0.022 0.000 0.298 23 H C 1.116 176.395 175.328 -0.081 0.000 1.107 23 H CA 1.356 57.351 56.048 -0.089 0.000 1.298 23 H CB 0.018 29.705 29.762 -0.125 0.000 1.377 23 H HN 0.076 nan 8.280 nan 0.000 0.519 24 E N 0.730 120.593 120.200 -0.562 0.000 2.204 24 E HA -0.124 4.212 4.350 -0.022 0.000 0.195 24 E C 1.961 178.480 176.600 -0.135 0.000 0.990 24 E CA 1.175 57.400 56.400 -0.292 0.000 0.821 24 E CB -0.162 29.352 29.700 -0.309 0.000 0.750 24 E HN 0.711 nan 8.360 nan 0.000 0.477 25 M N 0.029 119.556 119.600 -0.122 0.000 2.558 25 M HA 0.064 4.531 4.480 -0.022 0.000 0.255 25 M C 0.666 176.937 176.300 -0.049 0.000 1.113 25 M CA 0.494 55.752 55.300 -0.070 0.000 1.097 25 M CB 0.158 32.723 32.600 -0.058 0.000 1.426 25 M HN -0.100 nan 8.290 nan 0.000 0.488 26 L N -0.458 120.735 121.223 -0.049 0.000 2.286 26 L HA 0.512 4.839 4.340 -0.022 0.000 0.265 26 L C 0.009 176.854 176.870 -0.042 0.000 1.012 26 L CA -0.980 53.837 54.840 -0.039 0.000 0.818 26 L CB 1.370 43.407 42.059 -0.037 0.000 1.337 26 L HN -0.073 nan 8.230 nan 0.000 0.438 27 E N 0.070 120.247 120.200 -0.038 0.000 2.277 27 E HA 0.488 4.825 4.350 -0.022 0.000 0.266 27 E C 0.151 176.730 176.600 -0.034 0.000 0.901 27 E CA 0.014 56.393 56.400 -0.034 0.000 0.782 27 E CB 2.008 31.695 29.700 -0.022 0.000 1.228 27 E HN 0.739 nan 8.360 nan 0.000 0.424 28 G N 2.931 111.720 108.800 -0.018 0.000 2.627 28 G HA2 -0.418 3.528 3.960 -0.022 0.000 0.312 28 G HA3 -0.418 3.528 3.960 -0.022 0.000 0.312 28 G C 0.864 175.799 174.900 0.058 0.000 1.299 28 G CA 0.712 45.822 45.100 0.017 0.000 0.989 28 G HN 0.575 nan 8.290 nan 0.000 0.547 29 N N 1.562 120.304 118.700 0.069 0.000 2.205 29 N HA 0.008 4.734 4.740 -0.022 0.000 0.186 29 N C 2.404 177.998 175.510 0.141 0.000 1.015 29 N CA 2.450 55.591 53.050 0.153 0.000 0.862 29 N CB -0.753 37.738 38.487 0.007 0.000 0.986 29 N HN 1.011 nan 8.380 nan 0.000 0.429 30 E N 1.197 121.419 120.200 0.037 0.000 2.333 30 E HA -0.095 4.242 4.350 -0.022 0.000 0.198 30 E C 1.934 178.512 176.600 -0.037 0.000 1.007 30 E CA 0.871 57.281 56.400 0.017 0.000 0.845 30 E CB -0.685 29.015 29.700 -0.000 0.000 0.766 30 E HN 0.465 nan 8.360 nan 0.000 0.507 31 R N -1.370 119.024 120.500 -0.176 0.000 2.189 31 R HA 0.054 4.381 4.340 -0.022 0.000 0.223 31 R C -0.041 176.013 176.300 -0.411 0.000 1.092 31 R CA 0.721 56.600 56.100 -0.368 0.000 0.989 31 R CB -0.108 29.770 30.300 -0.702 0.000 0.876 31 R HN 0.533 nan 8.270 nan 0.000 0.457 32 Y N 0.263 120.582 120.300 0.030 0.000 2.528 32 Y HA 0.314 4.850 4.550 -0.022 0.000 0.335 32 Y C 0.130 176.037 175.900 0.011 0.000 1.093 32 Y CA -1.342 56.762 58.100 0.006 0.000 1.134 32 Y CB 1.256 39.709 38.460 -0.013 0.000 1.253 32 Y HN -0.008 nan 8.280 nan 0.000 0.478 33 E N -0.021 120.264 120.200 0.141 0.000 2.413 33 E HA 0.819 5.156 4.350 -0.022 0.000 0.277 33 E C -0.744 175.671 176.600 -0.309 0.000 0.958 33 E CA -1.196 55.220 56.400 0.027 0.000 0.779 33 E CB 2.571 32.372 29.700 0.169 0.000 1.278 33 E HN 0.924 nan 8.360 nan 0.000 0.456 34 G N 0.101 108.425 108.800 -0.793 0.000 2.369 34 G HA2 -0.124 3.823 3.960 -0.022 0.000 0.307 34 G HA3 -0.124 3.823 3.960 -0.022 0.000 0.307 34 G C -0.616 173.502 174.900 -1.304 0.000 1.327 34 G CA -0.313 43.839 45.100 -1.579 0.000 0.963 34 G HN 0.615 nan 8.290 nan 0.000 0.590 35 Y N -0.040 119.466 120.300 -1.325 0.000 2.097 35 Y HA -0.142 4.396 4.550 -0.020 0.000 0.282 35 Y C 3.006 178.814 175.900 -0.153 0.000 1.152 35 Y CA 3.182 61.003 58.100 -0.465 0.000 1.136 35 Y CB -0.411 38.045 38.460 -0.006 0.000 0.975 35 Y HN 0.547 nan 8.280 nan 0.000 0.498 36 C N -1.018 118.349 119.300 0.111 0.000 2.448 36 C HA -0.051 4.396 4.460 -0.022 0.000 0.280 36 C C 2.737 177.662 174.990 -0.109 0.000 1.398 36 C CA 0.725 59.755 59.018 0.020 0.000 1.774 36 C CB -1.129 26.663 27.740 0.087 0.000 1.888 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 1.136 120.977 119.914 -0.120 0.000 2.379 37 V HA -0.163 3.944 4.120 -0.022 0.000 0.245 37 V C 2.114 178.189 176.094 -0.032 0.000 1.044 37 V CA 2.091 64.361 62.300 -0.051 0.000 1.036 37 V CB -0.594 31.217 31.823 -0.021 0.000 0.664 37 V HN 0.438 nan 8.190 nan 0.000 0.453 38 D N -0.026 120.341 120.400 -0.056 0.000 2.117 38 D HA -0.131 4.496 4.640 -0.022 0.000 0.198 38 D C 1.959 178.188 176.300 -0.118 0.000 0.982 38 D CA 1.038 55.029 54.000 -0.016 0.000 0.828 38 D CB -0.287 40.562 40.800 0.081 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.464 39 L N 1.022 122.099 121.223 -0.243 0.000 2.046 39 L HA -0.078 4.249 4.340 -0.022 0.000 0.208 39 L C 2.110 178.838 176.870 -0.236 0.000 1.077 39 L CA 1.735 56.400 54.840 -0.292 0.000 0.747 39 L CB -0.833 40.967 42.059 -0.432 0.000 0.896 39 L HN -0.027 nan 8.230 nan 0.000 0.432 40 A N -0.460 122.221 122.820 -0.232 0.000 1.908 40 A HA -0.141 4.166 4.320 -0.022 0.000 0.218 40 A C 2.464 179.795 177.584 -0.421 0.000 1.181 40 A CA 1.953 53.788 52.037 -0.336 0.000 0.627 40 A CB -1.217 17.591 19.000 -0.320 0.000 0.818 40 A HN 0.581 nan 8.150 nan 0.000 0.445 41 A N -0.629 122.081 122.820 -0.183 0.000 1.933 41 A HA -0.153 4.153 4.320 -0.022 0.000 0.218 41 A C 1.981 179.499 177.584 -0.110 0.000 1.175 41 A CA 1.711 53.717 52.037 -0.053 0.000 0.628 41 A CB -0.396 18.647 19.000 0.071 0.000 0.814 41 A HN 0.478 nan 8.150 nan 0.000 0.444 42 E N -0.138 120.007 120.200 -0.092 0.000 2.072 42 E HA -0.116 4.220 4.350 -0.022 0.000 0.191 42 E C 2.072 178.676 176.600 0.006 0.000 0.985 42 E CA 0.813 57.208 56.400 -0.008 0.000 0.801 42 E CB -0.309 29.400 29.700 0.015 0.000 0.750 42 E HN 0.553 nan 8.360 nan 0.000 0.452 43 I N 1.114 121.609 120.570 -0.125 0.000 2.202 43 I HA -0.201 3.956 4.170 -0.022 0.000 0.242 43 I C 2.459 178.355 176.117 -0.368 0.000 1.091 43 I CA 1.028 62.245 61.300 -0.137 0.000 1.368 43 I CB -1.417 36.517 38.000 -0.110 0.000 1.058 43 I HN -0.057 nan 8.210 nan 0.000 0.410 44 A N 1.179 123.584 122.820 -0.692 0.000 1.908 44 A HA -0.275 4.032 4.320 -0.022 0.000 0.218 44 A C 2.662 179.831 177.584 -0.692 0.000 1.181 44 A CA 2.975 54.232 52.037 -1.300 0.000 0.627 44 A CB -0.955 17.526 19.000 -0.864 0.000 0.818 44 A HN 0.438 nan 8.150 nan 0.000 0.445 45 K N -0.859 119.322 120.400 -0.365 0.000 2.026 45 K HA -0.194 4.113 4.320 -0.022 0.000 0.208 45 K C 1.944 178.363 176.600 -0.302 0.000 1.048 45 K CA 1.753 57.870 56.287 -0.284 0.000 0.929 45 K CB -1.294 31.047 32.500 -0.266 0.000 0.713 45 K HN 0.788 nan 8.250 nan 0.000 0.439 46 H N -0.965 118.002 119.070 -0.171 0.000 2.457 46 H HA -0.000 4.543 4.556 -0.021 0.000 0.294 46 H C 1.931 177.207 175.328 -0.086 0.000 1.064 46 H CA 1.497 57.482 56.048 -0.105 0.000 1.330 46 H CB -0.101 29.615 29.762 -0.078 0.000 1.395 46 H HN 0.544 nan 8.280 nan 0.000 0.541 47 C N -0.482 118.790 119.300 -0.048 0.000 2.799 47 C HA 0.290 4.737 4.460 -0.022 0.000 0.267 47 C C 1.595 176.611 174.990 0.044 0.000 1.257 47 C CA 0.488 59.531 59.018 0.041 0.000 1.702 47 C CB -0.276 27.584 27.740 0.200 0.000 1.934 47 C HN 0.771 nan 8.230 nan 0.000 0.594 48 G N 1.846 110.589 108.800 -0.095 0.000 2.256 48 G HA2 -0.220 3.726 3.960 -0.022 0.000 0.272 48 G HA3 -0.220 3.726 3.960 -0.022 0.000 0.272 48 G C -0.339 174.613 174.900 0.087 0.000 1.076 48 G CA 0.505 45.591 45.100 -0.024 0.000 0.882 48 G HN 0.757 nan 8.290 nan 0.000 0.497 49 F N -2.477 117.500 119.950 0.045 0.000 2.603 49 F HA 0.965 5.478 4.527 -0.023 0.000 0.317 49 F C -0.159 175.721 175.800 0.134 0.000 1.066 49 F CA -1.545 56.495 58.000 0.067 0.000 0.941 49 F CB 0.812 39.844 39.000 0.054 0.000 1.291 49 F HN 0.392 nan 8.300 nan 0.000 0.472 50 K N 1.071 121.721 120.400 0.417 0.000 2.095 50 K HA 0.808 5.114 4.320 -0.022 0.000 0.252 50 K C -1.725 175.173 176.600 0.495 0.000 0.977 50 K CA -0.084 56.392 56.287 0.316 0.000 0.900 50 K CB 1.053 33.620 32.500 0.112 0.000 1.060 50 K HN 1.110 nan 8.250 nan 0.000 0.449 51 Y N -1.962 118.461 120.300 0.206 0.000 2.655 51 Y HA 0.702 5.240 4.550 -0.021 0.000 0.336 51 Y C -0.568 175.389 175.900 0.095 0.000 1.154 51 Y CA -1.607 56.600 58.100 0.179 0.000 1.055 51 Y CB 1.728 40.363 38.460 0.291 0.000 1.295 51 Y HN 0.576 nan 8.280 nan 0.000 0.465 52 K N 2.583 123.064 120.400 0.136 0.000 2.502 52 K HA 0.531 4.838 4.320 -0.022 0.000 0.254 52 K C -1.802 174.876 176.600 0.130 0.000 0.947 52 K CA -0.546 55.770 56.287 0.049 0.000 0.834 52 K CB 1.086 33.603 32.500 0.029 0.000 1.112 52 K HN 0.884 nan 8.250 nan 0.000 0.427 53 L N 4.018 125.320 121.223 0.132 0.000 2.360 53 L HA 0.252 4.578 4.340 -0.022 0.000 0.276 53 L C 0.309 177.162 176.870 -0.029 0.000 1.121 53 L CA -0.029 54.842 54.840 0.052 0.000 0.845 53 L CB 0.991 43.046 42.059 -0.007 0.000 1.143 53 L HN 0.770 nan 8.230 nan 0.000 0.452 54 T N 0.896 115.402 114.554 -0.081 0.000 2.893 54 T HA 0.578 4.914 4.350 -0.022 0.000 0.293 54 T C -0.465 174.156 174.700 -0.132 0.000 1.027 54 T CA -0.891 61.167 62.100 -0.071 0.000 0.988 54 T CB 1.830 70.683 68.868 -0.025 0.000 1.043 54 T HN 0.139 nan 8.240 nan 0.000 0.461 55 I N 3.030 123.531 120.570 -0.115 0.000 2.365 55 I HA 0.256 4.413 4.170 -0.022 0.000 0.291 55 I C 1.050 177.118 176.117 -0.081 0.000 1.004 55 I CA -1.202 60.023 61.300 -0.124 0.000 1.311 55 I CB 1.203 39.150 38.000 -0.089 0.000 1.401 55 I HN 0.693 nan 8.210 nan 0.000 0.491 56 V N 7.609 127.464 119.914 -0.099 0.000 2.584 56 V HA 0.010 4.117 4.120 -0.022 0.000 0.303 56 V C 1.653 177.718 176.094 -0.048 0.000 1.035 56 V CA 0.972 63.227 62.300 -0.074 0.000 1.172 56 V CB 0.853 32.617 31.823 -0.099 0.000 0.896 56 V HN 1.047 nan 8.190 nan 0.000 0.486 57 G N 5.171 113.956 108.800 -0.026 0.000 2.476 57 G HA2 -0.282 3.665 3.960 -0.022 0.000 0.218 57 G HA3 -0.282 3.665 3.960 -0.022 0.000 0.218 57 G C 0.904 175.797 174.900 -0.011 0.000 1.164 57 G CA 1.023 46.116 45.100 -0.013 0.000 0.768 57 G HN 1.030 nan 8.290 nan 0.000 0.560 58 D N -0.756 119.640 120.400 -0.008 0.000 2.339 58 D HA 0.228 4.854 4.640 -0.022 0.000 0.217 58 D C 1.721 178.016 176.300 -0.008 0.000 1.050 58 D CA 0.612 54.611 54.000 -0.000 0.000 0.856 58 D CB -0.639 40.170 40.800 0.015 0.000 0.922 58 D HN 0.563 nan 8.370 nan 0.000 0.518 59 G N 0.257 109.036 108.800 -0.035 0.000 2.168 59 G HA2 -0.337 3.609 3.960 -0.022 0.000 0.257 59 G HA3 -0.337 3.609 3.960 -0.022 0.000 0.257 59 G C 0.094 174.951 174.900 -0.071 0.000 0.997 59 G CA 0.547 45.613 45.100 -0.057 0.000 0.708 59 G HN 0.499 nan 8.290 nan 0.000 0.520 60 K N -1.525 118.843 120.400 -0.055 0.000 2.166 60 K HA 0.604 4.911 4.320 -0.022 0.000 0.245 60 K C 0.713 177.262 176.600 -0.085 0.000 0.967 60 K CA -1.018 55.263 56.287 -0.010 0.000 0.863 60 K CB 1.127 33.670 32.500 0.071 0.000 1.107 60 K HN 0.025 nan 8.250 nan 0.000 0.436 61 Y N 0.523 120.856 120.300 0.055 0.000 2.130 61 Y HA 0.043 4.581 4.550 -0.020 0.000 0.287 61 Y C 1.161 177.116 175.900 0.092 0.000 1.124 61 Y CA 1.281 59.411 58.100 0.050 0.000 1.118 61 Y CB 0.449 38.940 38.460 0.050 0.000 0.994 61 Y HN 0.777 nan 8.280 nan 0.000 0.497 62 G N -0.874 108.108 108.800 0.304 0.000 2.026 62 G HA2 0.496 4.443 3.960 -0.022 0.000 0.208 62 G HA3 0.496 4.443 3.960 -0.022 0.000 0.208 62 G C -1.850 173.290 174.900 0.400 0.000 1.640 62 G CA -0.361 44.934 45.100 0.326 0.000 0.946 62 G HN 0.436 nan 8.290 nan 0.000 0.709 63 A N 2.332 125.365 122.820 0.355 0.000 2.587 63 A HA 0.941 5.248 4.320 -0.022 0.000 0.293 63 A C -0.406 177.070 177.584 -0.181 0.000 1.087 63 A CA -0.800 51.317 52.037 0.134 0.000 0.692 63 A CB 1.901 20.931 19.000 0.050 0.000 1.291 63 A HN 1.077 nan 8.150 nan 0.000 0.407 64 R N 1.357 121.421 120.500 -0.726 0.000 2.346 64 R HA 0.279 4.606 4.340 -0.022 0.000 0.311 64 R C -1.021 175.008 176.300 -0.452 0.000 0.983 64 R CA -0.507 55.006 56.100 -0.979 0.000 0.880 64 R CB 0.938 30.196 30.300 -1.738 0.000 1.100 64 R HN 0.877 nan 8.270 nan 0.000 0.453 65 D N 3.101 123.324 120.400 -0.296 0.000 2.424 65 D HA 0.003 4.630 4.640 -0.022 0.000 0.244 65 D C 0.672 176.876 176.300 -0.160 0.000 1.134 65 D CA 0.306 54.206 54.000 -0.167 0.000 0.881 65 D CB 1.594 42.332 40.800 -0.103 0.000 1.191 65 D HN 0.689 nan 8.370 nan 0.000 0.445 66 A N 4.570 127.323 122.820 -0.113 0.000 1.902 66 A HA -0.186 4.120 4.320 -0.022 0.000 0.217 66 A C 1.651 179.197 177.584 -0.064 0.000 1.181 66 A CA 1.331 53.316 52.037 -0.087 0.000 0.623 66 A CB -0.060 nan 19.000 nan 0.000 0.818 66 A HN 0.622 nan 8.150 nan 0.000 0.443 67 D N -0.515 119.854 120.400 -0.052 0.000 2.107 67 D HA -0.092 4.535 4.640 -0.022 0.000 0.204 67 D C 2.391 178.669 176.300 -0.038 0.000 0.978 67 D CA 2.441 56.419 54.000 -0.037 0.000 0.852 67 D CB -0.961 39.822 40.800 -0.028 0.000 1.008 67 D HN 0.558 nan 8.370 nan 0.000 0.458 68 T N -2.143 112.385 114.554 -0.043 0.000 2.951 68 T HA 0.040 4.377 4.350 -0.022 0.000 0.268 68 T C 1.486 176.163 174.700 -0.037 0.000 1.073 68 T CA 2.664 64.744 62.100 -0.035 0.000 1.134 68 T CB -0.364 68.485 68.868 -0.033 0.000 0.884 68 T HN 0.350 nan 8.240 nan 0.000 0.479 69 K N 0.107 120.459 120.400 -0.080 0.000 3.446 69 K HA -0.124 4.182 4.320 -0.022 0.000 0.312 69 K C 0.265 176.807 176.600 -0.096 0.000 1.329 69 K CA 1.363 57.584 56.287 -0.109 0.000 0.935 69 K CB -2.913 nan 32.500 nan 0.000 1.281 69 K HN 0.778 nan 8.250 nan 0.000 0.457 70 I N -0.206 120.330 120.570 -0.057 0.000 2.396 70 I HA 0.504 4.660 4.170 -0.022 0.000 0.292 70 I C 0.747 176.892 176.117 0.047 0.000 0.999 70 I CA -0.988 60.361 61.300 0.082 0.000 1.310 70 I CB 1.110 39.140 38.000 0.050 0.000 1.404 70 I HN 0.343 nan 8.210 nan 0.000 0.496 71 W N 6.015 127.469 121.300 0.257 0.000 2.316 71 W HA 0.216 4.862 4.660 -0.023 0.000 0.311 71 W C 0.418 177.064 176.519 0.211 0.000 1.217 71 W CA -0.167 57.292 57.345 0.191 0.000 1.199 71 W CB 0.639 30.167 29.460 0.114 0.000 1.202 71 W HN 0.521 nan 8.180 nan 0.000 0.528 72 N N 1.631 120.551 118.700 0.367 0.000 2.725 72 N HA 0.786 5.513 4.740 -0.022 0.000 0.312 72 N C 0.621 176.266 175.510 0.226 0.000 1.295 72 N CA 0.043 53.235 53.050 0.238 0.000 0.914 72 N CB -0.075 38.491 38.487 0.132 0.000 1.177 72 N HN 0.676 nan 8.380 nan 0.000 0.601 73 G N -0.671 108.210 108.800 0.135 0.000 2.601 73 G HA2 -0.322 3.625 3.960 -0.022 0.000 0.261 73 G HA3 -0.322 3.625 3.960 -0.022 0.000 0.261 73 G C 0.663 175.596 174.900 0.056 0.000 1.289 73 G CA 0.587 45.736 45.100 0.082 0.000 0.920 73 G HN 0.672 nan 8.290 nan 0.000 0.571 74 M N -0.578 119.026 119.600 0.006 0.000 2.159 74 M HA -0.092 4.374 4.480 -0.022 0.000 0.263 74 M C 2.783 179.062 176.300 -0.035 0.000 1.063 74 M CA 1.925 57.206 55.300 -0.032 0.000 1.110 74 M CB -0.514 32.046 32.600 -0.067 0.000 1.374 74 M HN 0.372 nan 8.290 nan 0.000 0.411 75 V N 0.250 120.162 119.914 -0.003 0.000 2.295 75 V HA -0.204 3.903 4.120 -0.022 0.000 0.246 75 V C 2.592 178.613 176.094 -0.120 0.000 1.049 75 V CA 2.235 64.465 62.300 -0.117 0.000 1.024 75 V CB -1.653 30.108 31.823 -0.105 0.000 0.648 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.638 108.218 108.800 0.094 0.000 2.422 76 G HA2 -0.230 3.716 3.960 -0.022 0.000 0.218 76 G HA3 -0.230 3.716 3.960 -0.022 0.000 0.218 76 G C 1.453 176.448 174.900 0.158 0.000 1.146 76 G CA 0.822 46.058 45.100 0.225 0.000 0.769 76 G HN 0.578 nan 8.290 nan 0.000 0.547 77 E N -0.025 120.223 120.200 0.080 0.000 2.153 77 E HA -0.045 4.292 4.350 -0.022 0.000 0.194 77 E C 2.537 179.118 176.600 -0.032 0.000 0.988 77 E CA 0.481 56.909 56.400 0.046 0.000 0.811 77 E CB -0.139 29.565 29.700 0.007 0.000 0.746 77 E HN 0.423 nan 8.360 nan 0.000 0.466 78 L N 0.285 121.439 121.223 -0.115 0.000 2.072 78 L HA -0.124 4.203 4.340 -0.022 0.000 0.205 78 L C 2.476 179.204 176.870 -0.236 0.000 1.079 78 L CA 0.521 55.255 54.840 -0.178 0.000 0.752 78 L CB -0.334 41.582 42.059 -0.238 0.000 0.906 78 L HN 0.019 nan 8.230 nan 0.000 0.436 79 V N -0.918 118.784 119.914 -0.352 0.000 2.343 79 V HA -0.295 3.812 4.120 -0.022 0.000 0.247 79 V C 1.829 177.574 176.094 -0.582 0.000 1.051 79 V CA 1.793 63.761 62.300 -0.552 0.000 1.036 79 V CB -0.641 30.692 31.823 -0.817 0.000 0.654 79 V HN 0.371 nan 8.190 nan 0.000 0.451 80 Y N 0.206 120.485 120.300 -0.036 0.000 2.466 80 Y HA 0.456 4.992 4.550 -0.022 0.000 0.272 80 Y C 1.850 177.733 175.900 -0.028 0.000 1.169 80 Y CA 0.177 58.267 58.100 -0.016 0.000 1.285 80 Y CB -0.284 38.180 38.460 0.007 0.000 1.078 80 Y HN 0.307 nan 8.280 nan 0.000 0.523 81 G N 0.235 109.039 108.800 0.006 0.000 2.147 81 G HA2 -0.301 3.646 3.960 -0.022 0.000 0.244 81 G HA3 -0.301 3.646 3.960 -0.022 0.000 0.244 81 G C 1.247 176.150 174.900 0.006 0.000 1.005 81 G CA 0.440 45.534 45.100 -0.010 0.000 0.713 81 G HN 0.243 nan 8.290 nan 0.000 0.515 82 K N -0.353 120.062 120.400 0.026 0.000 2.296 82 K HA 0.462 4.769 4.320 -0.022 0.000 0.200 82 K C 1.222 177.815 176.600 -0.012 0.000 1.048 82 K CA 1.282 57.580 56.287 0.018 0.000 0.966 82 K CB 0.205 32.728 32.500 0.039 0.000 0.754 82 K HN 1.166 nan 8.250 nan 0.000 0.466 83 A N 0.697 123.497 122.820 -0.034 0.000 2.498 83 A HA 0.436 4.743 4.320 -0.022 0.000 0.298 83 A C -0.442 177.091 177.584 -0.084 0.000 1.075 83 A CA -0.669 51.335 52.037 -0.055 0.000 0.714 83 A CB 1.240 20.204 19.000 -0.060 0.000 1.299 83 A HN -0.080 nan 8.150 nan 0.000 0.407 84 D N -0.015 120.325 120.400 -0.100 0.000 2.327 84 D HA 0.211 4.838 4.640 -0.022 0.000 0.205 84 D C 0.133 176.335 176.300 -0.162 0.000 0.989 84 D CA 1.190 55.109 54.000 -0.135 0.000 0.873 84 D CB 0.715 41.419 40.800 -0.159 0.000 0.955 84 D HN 0.486 nan 8.370 nan 0.000 0.515 85 I N -0.530 119.952 120.570 -0.147 0.000 2.882 85 I HA 0.418 4.575 4.170 -0.022 0.000 0.298 85 I C -2.079 173.968 176.117 -0.117 0.000 1.462 85 I CA -0.827 60.384 61.300 -0.148 0.000 1.000 85 I CB 2.051 39.950 38.000 -0.167 0.000 1.340 85 I HN -0.201 nan 8.210 nan 0.000 0.462 86 A N 7.604 130.357 122.820 -0.112 0.000 2.304 86 A HA 0.795 5.101 4.320 -0.022 0.000 0.314 86 A C -1.061 176.496 177.584 -0.047 0.000 1.187 86 A CA -0.407 51.579 52.037 -0.086 0.000 0.810 86 A CB 0.657 19.601 19.000 -0.094 0.000 1.183 86 A HN 0.543 nan 8.150 nan 0.000 0.487 87 I N 2.637 123.172 120.570 -0.059 0.000 2.502 87 I HA 0.593 4.749 4.170 -0.022 0.000 0.276 87 I C 0.207 176.290 176.117 -0.057 0.000 1.057 87 I CA 0.075 61.335 61.300 -0.066 0.000 1.163 87 I CB 1.091 39.019 38.000 -0.121 0.000 1.288 87 I HN 0.793 nan 8.210 nan 0.000 0.479 88 A N 7.416 130.244 122.820 0.013 0.000 2.540 88 A HA 0.706 5.012 4.320 -0.022 0.000 0.291 88 A C -2.821 174.744 177.584 -0.032 0.000 1.083 88 A CA -0.930 51.083 52.037 -0.039 0.000 0.650 88 A CB 1.318 20.252 19.000 -0.110 0.000 1.292 88 A HN 0.316 nan 8.150 nan 0.000 0.435 89 P HA 0.274 nan 4.420 nan 0.000 0.235 89 P C -0.886 175.944 177.300 -0.782 0.000 1.765 89 P CA 0.232 62.602 63.100 -1.216 0.000 1.034 89 P CB -0.359 30.296 31.700 -1.741 0.000 1.984 90 L N 2.577 123.659 121.223 -0.236 0.000 2.255 90 L HA 0.327 4.654 4.340 -0.022 0.000 0.289 90 L C 0.112 177.088 176.870 0.176 0.000 1.046 90 L CA 0.036 54.940 54.840 0.106 0.000 0.816 90 L CB 0.895 43.112 42.059 0.264 0.000 1.197 90 L HN -0.021 nan 8.230 nan 0.000 0.427 91 T N 6.246 120.882 114.554 0.136 0.000 2.870 91 T HA 0.315 4.652 4.350 -0.022 0.000 0.300 91 T C 0.540 175.101 174.700 -0.232 0.000 0.989 91 T CA 0.062 62.189 62.100 0.045 0.000 1.139 91 T CB 0.036 68.909 68.868 0.008 0.000 0.920 91 T HN 0.393 nan 8.240 nan 0.000 0.537 92 I N 4.498 124.767 120.570 -0.501 0.000 2.436 92 I HA 0.215 4.371 4.170 -0.022 0.000 0.289 92 I C 1.122 176.959 176.117 -0.467 0.000 1.083 92 I CA -0.059 60.666 61.300 -0.959 0.000 1.372 92 I CB 0.055 37.596 38.000 -0.766 0.000 1.408 92 I HN 0.717 nan 8.210 nan 0.000 0.516 93 T N 3.445 117.793 114.554 -0.342 0.000 2.901 93 T HA 0.300 4.637 4.350 -0.022 0.000 0.293 93 T C 0.732 175.411 174.700 -0.036 0.000 1.084 93 T CA -0.905 61.126 62.100 -0.116 0.000 1.008 93 T CB 1.822 70.682 68.868 -0.013 0.000 1.170 93 T HN 0.340 nan 8.240 nan 0.000 0.509 94 L N 2.082 123.301 121.223 -0.006 0.000 1.994 94 L HA -0.066 4.260 4.340 -0.022 0.000 0.208 94 L C 2.753 179.669 176.870 0.077 0.000 1.071 94 L CA 2.781 57.636 54.840 0.024 0.000 0.745 94 L CB -1.168 40.898 42.059 0.011 0.000 0.892 94 L HN 0.828 nan 8.230 nan 0.000 0.431 95 V N -1.991 117.993 119.914 0.115 0.000 2.392 95 V HA -0.250 3.857 4.120 -0.022 0.000 0.249 95 V C 2.589 178.837 176.094 0.257 0.000 1.059 95 V CA 1.662 64.090 62.300 0.214 0.000 1.051 95 V CB -0.977 31.001 31.823 0.258 0.000 0.658 95 V HN 0.419 nan 8.190 nan 0.000 0.455 96 R N 0.183 120.799 120.500 0.192 0.000 2.093 96 R HA -0.043 4.284 4.340 -0.022 0.000 0.224 96 R C 2.381 178.736 176.300 0.092 0.000 1.101 96 R CA 1.339 57.477 56.100 0.064 0.000 0.979 96 R CB -0.337 30.107 30.300 0.241 0.000 0.877 96 R HN 0.550 nan 8.270 nan 0.000 0.441 97 E N 1.081 121.394 120.200 0.188 0.000 2.265 97 E HA -0.167 4.170 4.350 -0.022 0.000 0.196 97 E C 1.403 178.037 176.600 0.057 0.000 0.996 97 E CA 1.083 57.585 56.400 0.169 0.000 0.832 97 E CB 0.107 29.879 29.700 0.120 0.000 0.756 97 E HN 0.201 nan 8.360 nan 0.000 0.491 98 E N -0.672 119.555 120.200 0.045 0.000 2.208 98 E HA -0.091 4.245 4.350 -0.022 0.000 0.193 98 E C 1.942 178.527 176.600 -0.026 0.000 0.988 98 E CA 1.396 57.814 56.400 0.031 0.000 0.828 98 E CB 0.206 29.957 29.700 0.085 0.000 0.763 98 E HN 0.431 nan 8.360 nan 0.000 0.478 99 V N -1.812 118.030 119.914 -0.119 0.000 3.612 99 V HA 0.298 4.405 4.120 -0.022 0.000 0.268 99 V C 1.095 177.010 176.094 -0.299 0.000 1.365 99 V CA -0.196 61.962 62.300 -0.237 0.000 1.044 99 V CB -0.196 31.374 31.823 -0.423 0.000 0.820 99 V HN 0.112 nan 8.190 nan 0.000 0.444 100 I N -2.725 117.670 120.570 -0.291 0.000 3.264 100 I HA 0.760 4.917 4.170 -0.022 0.000 0.315 100 I C -1.538 174.419 176.117 -0.266 0.000 1.154 100 I CA -0.835 60.263 61.300 -0.336 0.000 0.962 100 I CB 2.204 39.907 38.000 -0.495 0.000 1.265 100 I HN -0.179 nan 8.210 nan 0.000 0.463 101 D N 1.399 121.619 120.400 -0.300 0.000 2.228 101 D HA 0.623 5.250 4.640 -0.022 0.000 0.247 101 D C -1.355 174.764 176.300 -0.303 0.000 0.995 101 D CA 0.201 54.096 54.000 -0.176 0.000 0.903 101 D CB 2.089 42.825 40.800 -0.106 0.000 1.205 101 D HN 0.338 nan 8.370 nan 0.000 0.459 102 F N 0.060 119.994 119.950 -0.026 0.000 2.576 102 F HA 0.259 4.775 4.527 -0.019 0.000 0.313 102 F C 0.849 176.660 175.800 0.018 0.000 1.078 102 F CA -0.849 57.152 58.000 0.002 0.000 0.921 102 F CB 1.681 40.682 39.000 0.002 0.000 1.232 102 F HN 0.149 nan 8.300 nan 0.000 0.459 103 S N 1.864 117.725 115.700 0.268 0.000 2.624 103 S HA 0.430 4.887 4.470 -0.022 0.000 0.263 103 S C -0.088 174.615 174.600 0.171 0.000 1.287 103 S CA -1.013 57.296 58.200 0.181 0.000 0.990 103 S CB 0.709 64.021 63.200 0.187 0.000 0.950 103 S HN 0.403 nan 8.310 nan 0.000 0.561 104 K N 1.702 122.170 120.400 0.113 0.000 2.336 104 K HA 0.245 4.552 4.320 -0.022 0.000 0.262 104 K C -2.304 174.347 176.600 0.085 0.000 0.992 104 K CA -1.651 54.678 56.287 0.069 0.000 0.927 104 K CB -0.488 32.041 32.500 0.048 0.000 0.956 104 K HN 0.548 nan 8.250 nan 0.000 0.495 105 P HA -0.028 nan 4.420 nan 0.000 0.268 105 P C 0.134 177.458 177.300 0.040 0.000 1.205 105 P CA 0.181 63.251 63.100 -0.050 0.000 0.771 105 P CB 0.123 31.731 31.700 -0.152 0.000 0.858 106 F N 0.558 120.570 119.950 0.105 0.000 2.721 106 F HA 0.521 5.036 4.527 -0.020 0.000 0.301 106 F C 0.537 176.418 175.800 0.135 0.000 1.096 106 F CA -0.393 57.689 58.000 0.136 0.000 1.308 106 F CB 0.231 39.351 39.000 0.199 0.000 1.086 106 F HN 0.093 nan 8.300 nan 0.000 0.587 107 M N 0.529 119.961 119.600 -0.281 0.000 2.413 107 M HA 0.457 4.924 4.480 -0.022 0.000 0.287 107 M C -1.457 174.602 176.300 -0.402 0.000 1.186 107 M CA -0.362 54.787 55.300 -0.251 0.000 0.927 107 M CB 2.253 34.728 32.600 -0.207 0.000 1.715 107 M HN -0.106 nan 8.290 nan 0.000 0.478 108 S N 5.111 120.623 115.700 -0.312 0.000 2.525 108 S HA 0.888 5.345 4.470 -0.022 0.000 0.290 108 S C -1.019 173.368 174.600 -0.355 0.000 1.152 108 S CA -0.783 57.231 58.200 -0.310 0.000 1.072 108 S CB 1.332 64.416 63.200 -0.194 0.000 1.027 108 S HN 0.562 nan 8.310 nan 0.000 0.500 109 L N -0.356 120.642 121.223 -0.375 0.000 2.933 109 L HA 1.019 5.346 4.340 -0.022 0.000 0.271 109 L C -0.507 176.194 176.870 -0.282 0.000 1.071 109 L CA -0.766 53.872 54.840 -0.336 0.000 0.938 109 L CB 0.923 42.705 42.059 -0.461 0.000 1.534 109 L HN 0.778 nan 8.230 nan 0.000 0.396 110 G N -0.125 108.532 108.800 -0.239 0.000 2.698 110 G HA2 0.606 4.553 3.960 -0.022 0.000 0.293 110 G HA3 0.606 4.553 3.960 -0.022 0.000 0.293 110 G C -1.266 173.485 174.900 -0.249 0.000 1.437 110 G CA -0.812 44.140 45.100 -0.247 0.000 0.852 110 G HN 0.654 nan 8.290 nan 0.000 0.499 111 I N 1.513 121.875 120.570 -0.347 0.000 2.692 111 I HA 0.329 4.486 4.170 -0.022 0.000 0.284 111 I C 0.937 176.912 176.117 -0.236 0.000 1.159 111 I CA 0.490 61.584 61.300 -0.343 0.000 1.423 111 I CB 1.113 38.757 38.000 -0.594 0.000 1.380 111 I HN 0.636 nan 8.210 nan 0.000 0.580 112 S N 6.027 121.633 115.700 -0.157 0.000 2.720 112 S HA 0.709 5.165 4.470 -0.022 0.000 0.287 112 S C -0.818 173.736 174.600 -0.076 0.000 1.168 112 S CA -0.981 57.161 58.200 -0.096 0.000 0.832 112 S CB 1.691 64.853 63.200 -0.064 0.000 1.166 112 S HN 0.393 nan 8.310 nan 0.000 0.493 113 I N 1.400 121.943 120.570 -0.046 0.000 2.404 113 I HA 0.449 4.605 4.170 -0.022 0.000 0.293 113 I C -0.427 175.681 176.117 -0.014 0.000 0.992 113 I CA -0.570 60.706 61.300 -0.040 0.000 1.149 113 I CB 1.835 39.809 38.000 -0.042 0.000 1.315 113 I HN 0.662 nan 8.210 nan 0.000 0.446 114 M N 8.363 127.968 119.600 0.008 0.000 2.227 114 M HA 0.642 5.109 4.480 -0.022 0.000 0.335 114 M C -1.259 175.084 176.300 0.071 0.000 1.053 114 M CA -0.531 54.807 55.300 0.063 0.000 0.973 114 M CB 1.512 34.191 32.600 0.132 0.000 1.623 114 M HN 0.631 nan 8.290 nan 0.000 0.434 115 I N 0.758 121.364 120.570 0.059 0.000 3.002 115 I HA 0.608 4.765 4.170 -0.022 0.000 0.310 115 I C -1.078 175.078 176.117 0.064 0.000 1.087 115 I CA -1.117 60.214 61.300 0.051 0.000 1.017 115 I CB 1.962 39.976 38.000 0.022 0.000 1.226 115 I HN 0.690 nan 8.210 nan 0.000 0.443 116 K N 2.697 123.136 120.400 0.065 0.000 2.249 116 K HA 0.281 4.588 4.320 -0.022 0.000 0.280 116 K C -0.418 176.207 176.600 0.042 0.000 1.033 116 K CA -0.474 55.849 56.287 0.060 0.000 0.946 116 K CB 0.788 33.326 32.500 0.063 0.000 1.005 116 K HN 0.568 nan 8.250 nan 0.000 0.469 117 K N 1.640 122.062 120.400 0.037 0.000 2.511 117 K HA -0.064 4.243 4.320 -0.022 0.000 0.280 117 K C 0.790 177.404 176.600 0.023 0.000 1.008 117 K CA 1.201 57.505 56.287 0.028 0.000 1.050 117 K CB 0.263 32.778 32.500 0.025 0.000 0.889 117 K HN 0.969 nan 8.250 nan 0.000 0.484 118 G N 2.143 110.954 108.800 0.018 0.000 2.213 118 G HA2 -0.249 3.698 3.960 -0.022 0.000 0.236 118 G HA3 -0.249 3.698 3.960 -0.022 0.000 0.236 118 G C 0.236 175.144 174.900 0.014 0.000 0.991 118 G CA 0.003 45.112 45.100 0.015 0.000 0.629 118 G HN 0.584 nan 8.290 nan 0.000 0.517 119 T N 4.025 118.589 114.554 0.016 0.000 2.902 119 T HA 0.437 4.773 4.350 -0.022 0.000 0.301 119 T C -1.516 173.186 174.700 0.003 0.000 1.012 119 T CA 0.367 62.475 62.100 0.013 0.000 1.151 119 T CB 1.528 70.405 68.868 0.015 0.000 0.946 119 T HN 0.240 nan 8.240 nan 0.000 0.542 120 P HA 0.314 nan 4.420 nan 0.000 0.225 120 P C -0.944 176.346 177.300 -0.017 0.000 1.813 120 P CA -0.103 62.993 63.100 -0.007 0.000 1.013 120 P CB -0.215 31.482 31.700 -0.005 0.000 1.961 121 I N 1.104 121.661 120.570 -0.021 0.000 2.607 121 I HA 0.270 4.427 4.170 -0.022 0.000 0.290 121 I C 0.934 177.034 176.117 -0.028 0.000 1.129 121 I CA -0.632 60.646 61.300 -0.037 0.000 1.042 121 I CB 1.874 39.839 38.000 -0.057 0.000 1.242 121 I HN 0.101 nan 8.210 nan 0.000 0.421 122 E N 3.470 123.653 120.200 -0.028 0.000 2.641 122 E HA 0.420 4.756 4.350 -0.022 0.000 0.224 122 E C 0.320 176.911 176.600 -0.016 0.000 0.951 122 E CA 0.554 56.944 56.400 -0.017 0.000 1.102 122 E CB 0.773 nan 29.700 nan 0.000 1.091 122 E HN 0.715 nan 8.360 nan 0.000 0.507 123 S N -3.102 112.583 115.700 -0.025 0.000 2.611 123 S HA 0.685 5.141 4.470 -0.022 0.000 0.268 123 S C 1.272 175.859 174.600 -0.023 0.000 1.156 123 S CA 0.049 58.244 58.200 -0.008 0.000 0.817 123 S CB 1.056 64.260 63.200 0.006 0.000 1.122 123 S HN 0.867 nan 8.310 nan 0.000 0.466 124 A N 0.620 123.463 122.820 0.039 0.000 1.930 124 A HA -0.010 4.297 4.320 -0.022 0.000 0.217 124 A C 1.943 179.545 177.584 0.029 0.000 1.175 124 A CA 2.122 54.198 52.037 0.066 0.000 0.627 124 A CB -1.268 17.925 19.000 0.323 0.000 0.815 124 A HN 1.035 nan 8.150 nan 0.000 0.443 125 E N 0.701 120.924 120.200 0.037 0.000 2.085 125 E HA -0.235 4.102 4.350 -0.022 0.000 0.194 125 E C 1.315 177.897 176.600 -0.030 0.000 0.994 125 E CA 1.891 58.294 56.400 0.004 0.000 0.801 125 E CB -0.258 29.441 29.700 -0.003 0.000 0.743 125 E HN 0.532 nan 8.360 nan 0.000 0.453 126 D N 0.076 120.448 120.400 -0.047 0.000 2.097 126 D HA -0.149 4.478 4.640 -0.022 0.000 0.195 126 D C 2.096 178.328 176.300 -0.113 0.000 0.989 126 D CA 1.109 55.069 54.000 -0.065 0.000 0.827 126 D CB -0.328 40.436 40.800 -0.061 0.000 0.966 126 D HN 0.259 nan 8.370 nan 0.000 0.456 127 L N 1.012 122.113 121.223 -0.204 0.000 2.012 127 L HA -0.206 4.121 4.340 -0.022 0.000 0.210 127 L C 2.575 179.274 176.870 -0.285 0.000 1.073 127 L CA 1.558 56.156 54.840 -0.405 0.000 0.748 127 L CB -0.601 40.934 42.059 -0.872 0.000 0.891 127 L HN 0.099 nan 8.230 nan 0.000 0.431 128 S N -0.443 115.162 115.700 -0.158 0.000 2.419 128 S HA -0.200 4.256 4.470 -0.022 0.000 0.233 128 S C 1.693 176.298 174.600 0.008 0.000 1.016 128 S CA 0.977 59.187 58.200 0.015 0.000 0.974 128 S CB -0.311 62.933 63.200 0.074 0.000 0.786 128 S HN 0.403 nan 8.310 nan 0.000 0.492 129 K N 1.071 121.456 120.400 -0.025 0.000 2.437 129 K HA 0.162 4.469 4.320 -0.022 0.000 0.198 129 K C 0.212 176.794 176.600 -0.029 0.000 1.024 129 K CA -0.039 56.237 56.287 -0.019 0.000 1.148 129 K CB 0.176 32.664 32.500 -0.019 0.000 0.860 129 K HN 0.719 nan 8.250 nan 0.000 0.515 130 Q N -2.602 117.171 119.800 -0.046 0.000 2.565 130 Q HA 0.349 4.676 4.340 -0.022 0.000 0.294 130 Q C -0.004 175.941 176.000 -0.091 0.000 1.005 130 Q CA -0.866 54.906 55.803 -0.051 0.000 0.771 130 Q CB 1.267 29.981 28.738 -0.041 0.000 1.486 130 Q HN -0.145 nan 8.270 nan 0.000 0.422 131 T N -1.532 112.975 114.554 -0.078 0.000 2.980 131 T HA 0.168 4.505 4.350 -0.022 0.000 0.252 131 T C 1.583 176.257 174.700 -0.044 0.000 0.962 131 T CA 0.596 62.630 62.100 -0.110 0.000 0.932 131 T CB 0.061 68.898 68.868 -0.053 0.000 1.188 131 T HN 0.662 nan 8.240 nan 0.000 0.500 132 E N 1.718 121.909 120.200 -0.015 0.000 2.097 132 E HA -0.046 4.291 4.350 -0.022 0.000 0.196 132 E C 0.878 177.496 176.600 0.030 0.000 1.000 132 E CA 0.963 57.369 56.400 0.010 0.000 0.804 132 E CB -0.809 28.896 29.700 0.008 0.000 0.740 132 E HN 0.666 nan 8.360 nan 0.000 0.454 133 I N 0.883 121.472 120.570 0.030 0.000 2.297 133 I HA 0.511 4.668 4.170 -0.022 0.000 0.291 133 I C 0.504 176.690 176.117 0.115 0.000 1.033 133 I CA -0.806 60.532 61.300 0.065 0.000 1.253 133 I CB 1.483 39.506 38.000 0.039 0.000 1.396 133 I HN 0.353 nan 8.210 nan 0.000 0.476 134 A N 7.118 130.028 122.820 0.150 0.000 2.366 134 A HA 0.612 4.918 4.320 -0.022 0.000 0.249 134 A C -0.822 176.847 177.584 0.141 0.000 1.084 134 A CA 0.088 52.241 52.037 0.194 0.000 0.794 134 A CB 0.297 19.461 19.000 0.273 0.000 1.034 134 A HN 0.724 nan 8.150 nan 0.000 0.491 135 Y N -1.874 118.440 120.300 0.023 0.000 2.521 135 Y HA 0.712 5.250 4.550 -0.018 0.000 0.332 135 Y C -0.041 175.792 175.900 -0.113 0.000 1.121 135 Y CA -0.446 57.496 58.100 -0.264 0.000 1.037 135 Y CB 0.674 39.013 38.460 -0.201 0.000 1.330 135 Y HN 1.079 nan 8.280 nan 0.000 0.452 136 G N 0.387 109.169 108.800 -0.030 0.000 2.815 136 G HA2 0.691 4.638 3.960 -0.022 0.000 0.305 136 G HA3 0.691 4.638 3.960 -0.022 0.000 0.305 136 G C -1.178 173.892 174.900 0.283 0.000 1.277 136 G CA -0.416 44.683 45.100 -0.001 0.000 0.795 136 G HN 1.229 nan 8.290 nan 0.000 0.528 137 T N -3.456 111.351 114.554 0.421 0.000 2.778 137 T HA 0.682 5.019 4.350 -0.022 0.000 0.293 137 T C -0.311 174.784 174.700 0.657 0.000 1.144 137 T CA -0.380 62.060 62.100 0.567 0.000 1.010 137 T CB 1.351 70.530 68.868 0.519 0.000 1.325 137 T HN 0.555 nan 8.240 nan 0.000 0.515 138 T N 2.119 116.996 114.554 0.537 0.000 2.910 138 T HA 0.389 4.726 4.350 -0.022 0.000 0.293 138 T C -0.264 174.633 174.700 0.329 0.000 1.015 138 T CA -0.419 61.936 62.100 0.425 0.000 1.094 138 T CB 0.464 69.538 68.868 0.343 0.000 0.968 138 T HN 0.557 nan 8.240 nan 0.000 0.521 139 D N 1.010 121.563 120.400 0.255 0.000 2.354 139 D HA 0.208 4.835 4.640 -0.022 0.000 0.247 139 D C 0.533 176.920 176.300 0.145 0.000 1.138 139 D CA -0.000 54.081 54.000 0.136 0.000 0.958 139 D CB 0.799 41.657 40.800 0.096 0.000 1.144 139 D HN 0.626 nan 8.370 nan 0.000 0.458 140 S N -0.979 114.778 115.700 0.095 0.000 3.581 140 S HA -0.108 4.349 4.470 -0.022 0.000 0.354 140 S C 0.417 175.124 174.600 0.178 0.000 1.059 140 S CA 0.697 58.970 58.200 0.122 0.000 1.060 140 S CB -1.412 61.866 63.200 0.131 0.000 0.908 140 S HN 0.762 nan 8.310 nan 0.000 0.475 141 G N 0.541 109.426 108.800 0.142 0.000 2.949 141 G HA2 0.653 4.600 3.960 -0.022 0.000 0.285 141 G HA3 0.653 4.600 3.960 -0.022 0.000 0.285 141 G C 0.571 175.515 174.900 0.073 0.000 1.395 141 G CA 0.019 45.184 45.100 0.107 0.000 0.901 141 G HN 0.659 nan 8.290 nan 0.000 0.519 142 S N -1.309 114.405 115.700 0.022 0.000 2.428 142 S HA -0.080 4.377 4.470 -0.022 0.000 0.230 142 S C 1.987 176.610 174.600 0.038 0.000 1.014 142 S CA 2.020 60.235 58.200 0.025 0.000 0.957 142 S CB -0.389 62.803 63.200 -0.013 0.000 0.784 142 S HN 0.445 nan 8.310 nan 0.000 0.499 143 T N 2.188 116.763 114.554 0.035 0.000 2.777 143 T HA 0.000 4.337 4.350 -0.022 0.000 0.266 143 T C 1.748 176.628 174.700 0.299 0.000 1.040 143 T CA 1.515 63.675 62.100 0.101 0.000 1.141 143 T CB -0.258 68.661 68.868 0.086 0.000 0.868 143 T HN 0.545 nan 8.240 nan 0.000 0.444 144 K N 0.803 121.362 120.400 0.264 0.000 2.097 144 K HA -0.141 4.165 4.320 -0.022 0.000 0.205 144 K C 2.327 178.974 176.600 0.078 0.000 1.050 144 K CA 1.380 57.846 56.287 0.297 0.000 0.938 144 K CB -0.030 32.586 32.500 0.193 0.000 0.718 144 K HN 0.140 nan 8.250 nan 0.000 0.442 145 E N 0.264 120.476 120.200 0.021 0.000 2.110 145 E HA -0.196 4.141 4.350 -0.022 0.000 0.193 145 E C 1.625 178.151 176.600 -0.122 0.000 0.988 145 E CA 1.189 57.536 56.400 -0.088 0.000 0.804 145 E CB -0.379 29.307 29.700 -0.023 0.000 0.745 145 E HN 0.383 nan 8.360 nan 0.000 0.458 146 F N -0.250 119.582 119.950 -0.197 0.000 2.069 146 F HA -0.187 4.330 4.527 -0.017 0.000 0.298 146 F C 1.651 177.213 175.800 -0.397 0.000 1.113 146 F CA 1.684 59.492 58.000 -0.319 0.000 1.214 146 F CB -0.395 38.344 39.000 -0.434 0.000 0.978 146 F HN 0.054 nan 8.300 nan 0.000 0.474 147 F N 0.559 120.494 119.950 -0.025 0.000 2.186 147 F HA -0.049 4.464 4.527 -0.024 0.000 0.299 147 F C 2.680 178.068 175.800 -0.687 0.000 1.090 147 F CA 1.607 59.545 58.000 -0.103 0.000 1.307 147 F CB -0.811 38.397 39.000 0.347 0.000 1.019 147 F HN -0.095 nan 8.300 nan 0.000 0.489 148 R N 0.359 120.228 120.500 -1.052 0.000 2.096 148 R HA -0.105 4.222 4.340 -0.022 0.000 0.235 148 R C 1.809 177.668 176.300 -0.735 0.000 1.127 148 R CA 1.209 56.349 56.100 -1.600 0.000 0.968 148 R CB 0.040 29.669 30.300 -1.118 0.000 0.861 148 R HN 0.031 nan 8.270 nan 0.000 0.440 149 R N 0.147 120.354 120.500 -0.488 0.000 2.312 149 R HA 0.142 4.468 4.340 -0.022 0.000 0.205 149 R C 0.586 176.706 176.300 -0.299 0.000 0.904 149 R CA 0.067 55.976 56.100 -0.319 0.000 1.052 149 R CB -0.005 30.147 30.300 -0.247 0.000 1.014 149 R HN 0.027 nan 8.270 nan 0.000 0.503 150 S N 1.196 116.663 115.700 -0.389 0.000 2.549 150 S HA 0.231 4.688 4.470 -0.022 0.000 0.286 150 S C 1.173 175.701 174.600 -0.120 0.000 1.314 150 S CA 0.563 58.567 58.200 -0.325 0.000 1.062 150 S CB 0.946 63.907 63.200 -0.399 0.000 0.865 150 S HN 0.424 nan 8.310 nan 0.000 0.498 151 K N 3.375 123.718 120.400 -0.094 0.000 2.353 151 K HA 0.290 4.597 4.320 -0.022 0.000 0.195 151 K C 0.719 177.300 176.600 -0.031 0.000 1.031 151 K CA 0.495 56.757 56.287 -0.042 0.000 1.079 151 K CB -0.321 32.151 32.500 -0.046 0.000 0.857 151 K HN 0.789 nan 8.250 nan 0.000 0.535 152 I N 1.461 122.006 120.570 -0.042 0.000 2.556 152 I HA 0.493 4.650 4.170 -0.022 0.000 0.284 152 I C 1.744 177.802 176.117 -0.099 0.000 1.114 152 I CA -0.265 60.974 61.300 -0.102 0.000 1.418 152 I CB 0.015 37.901 38.000 -0.191 0.000 1.394 152 I HN 0.582 nan 8.210 nan 0.000 0.552 153 A N 6.429 129.189 122.820 -0.100 0.000 1.884 153 A HA -0.150 4.156 4.320 -0.022 0.000 0.219 153 A C 2.110 179.673 177.584 -0.036 0.000 1.197 153 A CA 2.509 54.517 52.037 -0.048 0.000 0.637 153 A CB -1.129 17.841 19.000 -0.049 0.000 0.827 153 A HN 1.065 nan 8.150 nan 0.000 0.450 154 V N -1.009 118.808 119.914 -0.162 0.000 2.343 154 V HA -0.241 3.866 4.120 -0.022 0.000 0.247 154 V C 2.365 178.550 176.094 0.152 0.000 1.051 154 V CA 2.135 64.379 62.300 -0.093 0.000 1.036 154 V CB -1.042 30.637 31.823 -0.241 0.000 0.654 154 V HN 0.551 nan 8.190 nan 0.000 0.451 155 F N 0.516 120.615 119.950 0.248 0.000 2.259 155 F HA -0.037 4.474 4.527 -0.026 0.000 0.298 155 F C 2.192 178.261 175.800 0.448 0.000 1.088 155 F CA 1.138 59.393 58.000 0.424 0.000 1.358 155 F CB -1.012 38.113 39.000 0.207 0.000 1.040 155 F HN 0.277 nan 8.300 nan 0.000 0.505 156 D N 0.325 120.968 120.400 0.405 0.000 2.149 156 D HA -0.154 4.473 4.640 -0.022 0.000 0.201 156 D C 2.215 178.741 176.300 0.377 0.000 0.972 156 D CA 1.069 55.290 54.000 0.368 0.000 0.835 156 D CB -0.029 40.896 40.800 0.208 0.000 0.966 156 D HN 0.169 nan 8.370 nan 0.000 0.476 157 K N -0.409 120.166 120.400 0.292 0.000 2.026 157 K HA -0.139 4.168 4.320 -0.022 0.000 0.208 157 K C 2.146 178.944 176.600 0.330 0.000 1.048 157 K CA 1.188 57.623 56.287 0.246 0.000 0.929 157 K CB -0.097 32.507 32.500 0.174 0.000 0.713 157 K HN 0.154 nan 8.250 nan 0.000 0.439 158 M N -0.311 119.552 119.600 0.437 0.000 2.159 158 M HA -0.202 4.265 4.480 -0.022 0.000 0.263 158 M C 2.068 178.649 176.300 0.469 0.000 1.063 158 M CA 1.631 57.247 55.300 0.526 0.000 1.110 158 M CB -0.430 32.504 32.600 0.556 0.000 1.374 158 M HN 0.433 nan 8.290 nan 0.000 0.411 159 W N 1.038 122.538 121.300 0.334 0.000 2.355 159 W HA -0.190 4.456 4.660 -0.023 0.000 0.309 159 W C 1.712 178.336 176.519 0.174 0.000 1.206 159 W CA 1.781 59.287 57.345 0.268 0.000 1.284 159 W CB -0.345 29.302 29.460 0.313 0.000 1.145 159 W HN 0.155 nan 8.180 nan 0.000 0.502 160 T N 0.397 114.990 114.554 0.066 0.000 2.759 160 T HA -0.320 4.017 4.350 -0.022 0.000 0.269 160 T C 1.305 175.917 174.700 -0.146 0.000 1.042 160 T CA 2.042 64.086 62.100 -0.093 0.000 1.140 160 T CB -0.871 68.036 68.868 0.064 0.000 0.864 160 T HN 0.411 nan 8.240 nan 0.000 0.455 161 Y N 1.538 121.760 120.300 -0.130 0.000 2.153 161 Y HA 0.001 4.538 4.550 -0.022 0.000 0.289 161 Y C 2.265 177.975 175.900 -0.318 0.000 1.127 161 Y CA 1.124 59.111 58.100 -0.187 0.000 1.131 161 Y CB -0.485 37.884 38.460 -0.150 0.000 0.995 161 Y HN 0.080 nan 8.280 nan 0.000 0.505 162 M N 0.750 119.893 119.600 -0.762 0.000 2.117 162 M HA -0.194 4.273 4.480 -0.022 0.000 0.262 162 M C 2.235 178.128 176.300 -0.678 0.000 1.065 162 M CA 2.350 57.105 55.300 -0.908 0.000 1.114 162 M CB -0.411 31.908 32.600 -0.469 0.000 1.361 162 M HN 0.357 nan 8.290 nan 0.000 0.408 163 R N -0.495 119.584 120.500 -0.701 0.000 2.193 163 R HA 0.003 4.329 4.340 -0.022 0.000 0.229 163 R C 1.236 177.344 176.300 -0.320 0.000 1.110 163 R CA 1.642 57.406 56.100 -0.560 0.000 0.988 163 R CB -0.474 29.224 30.300 -1.003 0.000 0.871 163 R HN 0.092 nan 8.270 nan 0.000 0.458 164 S N -0.272 115.203 115.700 -0.375 0.000 2.603 164 S HA 0.406 4.862 4.470 -0.022 0.000 0.232 164 S C 0.235 174.659 174.600 -0.293 0.000 1.016 164 S CA -0.175 57.869 58.200 -0.260 0.000 0.976 164 S CB 0.999 64.083 63.200 -0.194 0.000 0.921 164 S HN 0.523 nan 8.310 nan 0.000 0.516 165 A N 1.883 124.411 122.820 -0.487 0.000 2.498 165 A HA 0.542 4.849 4.320 -0.022 0.000 0.239 165 A C 0.397 177.825 177.584 -0.261 0.000 1.068 165 A CA 0.325 52.068 52.037 -0.490 0.000 0.766 165 A CB -0.016 18.451 19.000 -0.890 0.000 1.003 165 A HN 0.482 nan 8.150 nan 0.000 0.497 166 E N 2.843 122.947 120.200 -0.159 0.000 2.263 166 E HA 0.628 4.965 4.350 -0.022 0.000 0.268 166 E C -2.179 174.383 176.600 -0.064 0.000 0.884 166 E CA -1.493 54.849 56.400 -0.098 0.000 0.766 166 E CB 0.474 nan 29.700 nan 0.000 1.196 166 E HN 0.878 nan 8.360 nan 0.000 0.416 167 P HA 0.328 nan 4.420 nan 0.000 0.273 167 P C 0.397 177.637 177.300 -0.099 0.000 1.250 167 P CA -0.368 62.691 63.100 -0.067 0.000 0.793 167 P CB 1.082 32.747 31.700 -0.057 0.000 1.011 168 S N -0.543 115.109 115.700 -0.081 0.000 2.573 168 S HA -0.003 4.453 4.470 -0.022 0.000 0.297 168 S C 1.165 175.670 174.600 -0.158 0.000 1.280 168 S CA -0.168 57.979 58.200 -0.088 0.000 1.061 168 S CB -0.206 63.008 63.200 0.023 0.000 0.812 168 S HN 0.355 nan 8.310 nan 0.000 0.500 169 V N 3.225 122.937 119.914 -0.336 0.000 3.621 169 V HA 0.449 4.556 4.120 -0.022 0.000 0.285 169 V C 0.060 175.976 176.094 -0.295 0.000 1.346 169 V CA -0.186 61.938 62.300 -0.294 0.000 1.104 169 V CB -1.007 30.570 31.823 -0.410 0.000 0.913 169 V HN 0.602 nan 8.190 nan 0.000 0.432 170 F N 1.782 121.767 119.950 0.057 0.000 2.379 170 F HA 0.716 5.229 4.527 -0.023 0.000 0.332 170 F C 0.291 176.126 175.800 0.058 0.000 1.096 170 F CA -0.806 57.256 58.000 0.104 0.000 1.105 170 F CB 1.631 40.688 39.000 0.094 0.000 1.189 170 F HN 0.041 nan 8.300 nan 0.000 0.515 171 V N -0.503 119.580 119.914 0.280 0.000 2.960 171 V HA 0.828 4.934 4.120 -0.022 0.000 0.315 171 V C 0.482 176.682 176.094 0.176 0.000 1.087 171 V CA -0.782 61.599 62.300 0.135 0.000 0.982 171 V CB 1.162 32.986 31.823 0.002 0.000 1.039 171 V HN 0.812 nan 8.190 nan 0.000 0.437 172 R N 0.880 121.451 120.500 0.118 0.000 2.161 172 R HA 0.386 4.713 4.340 -0.022 0.000 0.213 172 R C 1.130 177.522 176.300 0.153 0.000 1.055 172 R CA 1.513 57.687 56.100 0.124 0.000 0.996 172 R CB -1.015 29.333 30.300 0.080 0.000 0.901 172 R HN 1.336 nan 8.270 nan 0.000 0.456 173 T N -6.000 108.643 114.554 0.149 0.000 2.864 173 T HA 0.334 4.671 4.350 -0.022 0.000 0.299 173 T C 0.817 175.649 174.700 0.219 0.000 1.166 173 T CA 0.191 62.402 62.100 0.185 0.000 1.007 173 T CB 1.622 70.565 68.868 0.126 0.000 1.219 173 T HN -0.017 nan 8.240 nan 0.000 0.506 174 T N 1.147 115.874 114.554 0.288 0.000 2.746 174 T HA -0.034 4.303 4.350 -0.022 0.000 0.267 174 T C 2.388 177.235 174.700 0.245 0.000 1.039 174 T CA 1.692 64.015 62.100 0.371 0.000 1.142 174 T CB -0.834 68.242 68.868 0.348 0.000 0.866 174 T HN 0.850 nan 8.240 nan 0.000 0.444 175 A N 1.374 124.295 122.820 0.169 0.000 1.908 175 A HA -0.192 4.115 4.320 -0.022 0.000 0.218 175 A C 2.231 179.843 177.584 0.047 0.000 1.181 175 A CA 1.965 54.069 52.037 0.111 0.000 0.627 175 A CB -0.618 18.435 19.000 0.089 0.000 0.818 175 A HN 0.598 nan 8.150 nan 0.000 0.445 176 E N -0.781 119.430 120.200 0.018 0.000 2.072 176 E HA -0.106 4.231 4.350 -0.022 0.000 0.191 176 E C 2.114 178.615 176.600 -0.165 0.000 0.985 176 E CA 0.901 57.270 56.400 -0.052 0.000 0.801 176 E CB -0.360 29.318 29.700 -0.037 0.000 0.750 176 E HN 0.542 nan 8.360 nan 0.000 0.452 177 G N 0.517 109.140 108.800 -0.295 0.000 2.418 177 G HA2 -0.220 3.727 3.960 -0.022 0.000 0.217 177 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.217 177 G C 1.652 176.324 174.900 -0.380 0.000 1.158 177 G CA 0.879 45.508 45.100 -0.785 0.000 0.771 177 G HN 0.210 nan 8.290 nan 0.000 0.545 178 V N 1.599 121.468 119.914 -0.075 0.000 2.343 178 V HA -0.139 3.967 4.120 -0.022 0.000 0.247 178 V C 3.330 179.450 176.094 0.042 0.000 1.051 178 V CA 2.024 64.383 62.300 0.098 0.000 1.036 178 V CB -0.869 31.047 31.823 0.155 0.000 0.654 178 V HN 0.470 nan 8.190 nan 0.000 0.451 179 A N -0.163 122.655 122.820 -0.003 0.000 1.933 179 A HA -0.254 4.053 4.320 -0.022 0.000 0.218 179 A C 2.406 179.966 177.584 -0.040 0.000 1.175 179 A CA 2.041 54.069 52.037 -0.014 0.000 0.628 179 A CB -0.550 18.435 19.000 -0.024 0.000 0.814 179 A HN 0.492 nan 8.150 nan 0.000 0.444 180 R N -0.540 119.896 120.500 -0.105 0.000 2.092 180 R HA -0.060 4.267 4.340 -0.022 0.000 0.231 180 R C 1.908 178.210 176.300 0.004 0.000 1.119 180 R CA 1.511 57.504 56.100 -0.178 0.000 0.970 180 R CB -0.320 29.673 30.300 -0.512 0.000 0.864 180 R HN 0.305 nan 8.270 nan 0.000 0.440 181 V N 0.985 120.987 119.914 0.147 0.000 2.295 181 V HA -0.235 3.872 4.120 -0.022 0.000 0.246 181 V C 2.341 178.511 176.094 0.126 0.000 1.049 181 V CA 1.948 64.389 62.300 0.235 0.000 1.024 181 V CB -0.457 31.507 31.823 0.235 0.000 0.648 181 V HN 0.379 nan 8.190 nan 0.000 0.447 182 R N 0.382 120.931 120.500 0.081 0.000 2.115 182 R HA -0.100 4.227 4.340 -0.022 0.000 0.230 182 R C 2.336 178.659 176.300 0.038 0.000 1.111 182 R CA 1.709 57.841 56.100 0.054 0.000 0.976 182 R CB -0.334 29.991 30.300 0.042 0.000 0.870 182 R HN 0.557 nan 8.270 nan 0.000 0.445 183 K N 0.162 120.576 120.400 0.023 0.000 2.367 183 K HA 0.136 4.442 4.320 -0.022 0.000 0.194 183 K C 1.493 178.102 176.600 0.014 0.000 1.027 183 K CA 0.566 56.859 56.287 0.010 0.000 1.075 183 K CB 0.282 32.776 32.500 -0.011 0.000 0.845 183 K HN 0.034 nan 8.250 nan 0.000 0.529 184 S N 0.263 115.985 115.700 0.035 0.000 2.631 184 S HA 0.267 4.724 4.470 -0.022 0.000 0.217 184 S C 1.212 175.848 174.600 0.060 0.000 0.958 184 S CA 0.649 58.880 58.200 0.051 0.000 0.920 184 S CB -0.057 63.204 63.200 0.101 0.000 0.776 184 S HN 0.911 nan 8.310 nan 0.000 0.517 185 K N 0.513 120.943 120.400 0.050 0.000 3.035 185 K HA -0.148 4.159 4.320 -0.022 0.000 0.262 185 K C 1.194 177.824 176.600 0.050 0.000 1.024 185 K CA 1.265 57.577 56.287 0.043 0.000 0.748 185 K CB -2.932 29.587 32.500 0.031 0.000 1.247 185 K HN 1.458 nan 8.250 nan 0.000 0.482 186 G N -1.456 107.384 108.800 0.065 0.000 2.176 186 G HA2 -0.264 3.683 3.960 -0.022 0.000 0.253 186 G HA3 -0.264 3.683 3.960 -0.022 0.000 0.253 186 G C 0.876 175.820 174.900 0.073 0.000 0.979 186 G CA 0.688 45.825 45.100 0.062 0.000 0.641 186 G HN 0.878 nan 8.290 nan 0.000 0.530 187 K N -0.711 119.746 120.400 0.095 0.000 2.444 187 K HA 0.279 4.585 4.320 -0.022 0.000 0.193 187 K C -0.075 176.637 176.600 0.187 0.000 1.024 187 K CA -0.069 56.284 56.287 0.109 0.000 1.077 187 K CB 0.216 32.769 32.500 0.088 0.000 0.833 187 K HN 0.591 nan 8.250 nan 0.000 0.517 188 Y N 0.143 120.475 120.300 0.052 0.000 2.386 188 Y HA 0.481 5.019 4.550 -0.020 0.000 0.334 188 Y C -1.401 174.560 175.900 0.100 0.000 1.002 188 Y CA -1.334 56.809 58.100 0.072 0.000 1.068 188 Y CB 1.507 39.987 38.460 0.034 0.000 1.203 188 Y HN -0.027 nan 8.280 nan 0.000 0.443 189 A N 4.968 127.538 122.820 -0.417 0.000 2.340 189 A HA 0.664 4.971 4.320 -0.022 0.000 0.331 189 A C -2.412 174.915 177.584 -0.429 0.000 1.140 189 A CA -0.563 51.325 52.037 -0.249 0.000 0.801 189 A CB 0.928 19.851 19.000 -0.128 0.000 1.234 189 A HN 0.665 nan 8.150 nan 0.000 0.469 190 Y N 1.982 122.129 120.300 -0.256 0.000 2.331 190 Y HA 0.578 5.117 4.550 -0.018 0.000 0.334 190 Y C -1.139 174.757 175.900 -0.008 0.000 0.960 190 Y CA -1.522 56.510 58.100 -0.115 0.000 1.130 190 Y CB 1.277 39.796 38.460 0.097 0.000 1.164 190 Y HN 0.544 nan 8.280 nan 0.000 0.458 191 L N 8.209 129.413 121.223 -0.031 0.000 2.278 191 L HA 0.522 4.848 4.340 -0.022 0.000 0.287 191 L C -0.453 176.215 176.870 -0.336 0.000 1.072 191 L CA -0.203 54.573 54.840 -0.106 0.000 0.819 191 L CB 0.332 42.435 42.059 0.073 0.000 1.176 191 L HN 0.666 nan 8.230 nan 0.000 0.435 192 L N -0.074 120.931 121.223 -0.363 0.000 2.600 192 L HA 0.623 4.950 4.340 -0.022 0.000 0.257 192 L C -0.842 175.919 176.870 -0.183 0.000 1.048 192 L CA -1.108 53.514 54.840 -0.362 0.000 0.869 192 L CB 1.819 43.504 42.059 -0.624 0.000 1.482 192 L HN 0.308 nan 8.230 nan 0.000 0.408 193 E N 0.702 120.834 120.200 -0.114 0.000 2.414 193 E HA 0.057 4.394 4.350 -0.022 0.000 0.263 193 E C 0.958 177.556 176.600 -0.003 0.000 1.000 193 E CA 0.528 56.887 56.400 -0.068 0.000 0.914 193 E CB 1.232 30.927 29.700 -0.008 0.000 0.948 193 E HN 0.757 nan 8.360 nan 0.000 0.444 194 S N 1.748 117.428 115.700 -0.034 0.000 2.402 194 S HA -0.278 4.178 4.470 -0.022 0.000 0.233 194 S C 1.911 176.587 174.600 0.126 0.000 1.030 194 S CA 1.887 60.096 58.200 0.016 0.000 1.003 194 S CB -0.837 62.342 63.200 -0.036 0.000 0.813 194 S HN 0.725 nan 8.310 nan 0.000 0.477 195 T N 0.561 115.208 114.554 0.156 0.000 2.674 195 T HA -0.066 4.271 4.350 -0.022 0.000 0.265 195 T C 1.758 176.803 174.700 0.575 0.000 1.039 195 T CA 1.613 63.928 62.100 0.358 0.000 1.150 195 T CB -0.609 68.502 68.868 0.405 0.000 0.864 195 T HN 0.291 nan 8.240 nan 0.000 0.427 196 M N 1.958 121.816 119.600 0.430 0.000 2.132 196 M HA 0.071 4.537 4.480 -0.022 0.000 0.263 196 M C 2.323 178.810 176.300 0.312 0.000 1.065 196 M CA 1.064 56.588 55.300 0.374 0.000 1.122 196 M CB -1.018 31.757 32.600 0.291 0.000 1.365 196 M HN 0.200 nan 8.290 nan 0.000 0.411 197 N N 0.491 119.325 118.700 0.224 0.000 2.069 197 N HA -0.180 4.547 4.740 -0.022 0.000 0.191 197 N C 1.537 177.170 175.510 0.206 0.000 1.031 197 N CA 1.643 54.794 53.050 0.168 0.000 0.852 197 N CB -0.076 38.468 38.487 0.095 0.000 1.018 197 N HN 0.482 nan 8.380 nan 0.000 0.423 198 E N -1.304 119.068 120.200 0.287 0.000 2.110 198 E HA -0.203 4.134 4.350 -0.022 0.000 0.193 198 E C 1.684 178.514 176.600 0.382 0.000 0.988 198 E CA 0.848 57.464 56.400 0.360 0.000 0.804 198 E CB -0.231 29.739 29.700 0.450 0.000 0.745 198 E HN 0.491 nan 8.360 nan 0.000 0.458 199 Y N 1.446 121.860 120.300 0.191 0.000 2.133 199 Y HA -0.201 4.333 4.550 -0.026 0.000 0.287 199 Y C 1.939 177.788 175.900 -0.084 0.000 1.134 199 Y CA 1.260 59.223 58.100 -0.228 0.000 1.133 199 Y CB -0.106 37.945 38.460 -0.683 0.000 0.987 199 Y HN -0.059 nan 8.280 nan 0.000 0.502 200 I N 1.021 121.498 120.570 -0.155 0.000 2.361 200 I HA -0.264 3.893 4.170 -0.022 0.000 0.251 200 I C 2.363 178.406 176.117 -0.124 0.000 1.133 200 I CA 1.664 62.845 61.300 -0.199 0.000 1.413 200 I CB -1.366 36.663 38.000 0.048 0.000 1.073 200 I HN 0.449 nan 8.210 nan 0.000 0.424 201 E N 0.623 120.814 120.200 -0.015 0.000 2.265 201 E HA -0.205 4.132 4.350 -0.022 0.000 0.196 201 E C 1.124 177.727 176.600 0.004 0.000 0.996 201 E CA 0.798 57.214 56.400 0.027 0.000 0.832 201 E CB 0.274 30.028 29.700 0.090 0.000 0.756 201 E HN 0.425 nan 8.360 nan 0.000 0.491 202 Q N 0.518 120.292 119.800 -0.044 0.000 2.201 202 Q HA 0.137 4.463 4.340 -0.022 0.000 0.217 202 Q C -0.507 175.411 176.000 -0.136 0.000 0.860 202 Q CA 0.118 55.901 55.803 -0.033 0.000 0.984 202 Q CB 0.666 29.448 28.738 0.073 0.000 1.095 202 Q HN 0.020 nan 8.270 nan 0.000 0.477 203 R N 0.420 120.806 120.500 -0.191 0.000 2.562 203 R HA 0.420 4.747 4.340 -0.022 0.000 0.298 203 R C -0.100 176.146 176.300 -0.089 0.000 0.961 203 R CA -0.989 54.997 56.100 -0.191 0.000 0.881 203 R CB 1.256 31.372 30.300 -0.306 0.000 1.159 203 R HN -0.115 nan 8.270 nan 0.000 0.450 204 K N 2.881 123.249 120.400 -0.054 0.000 2.469 204 K HA 0.039 4.346 4.320 -0.022 0.000 0.274 204 K C -1.297 175.292 176.600 -0.018 0.000 0.983 204 K CA -0.585 55.688 56.287 -0.023 0.000 0.974 204 K CB 0.420 32.914 32.500 -0.010 0.000 0.913 204 K HN 0.320 nan 8.250 nan 0.000 0.493 205 P HA 0.072 nan 4.420 nan 0.000 0.255 205 P C -0.840 176.462 177.300 0.003 0.000 1.427 205 P CA -0.055 63.046 63.100 0.002 0.000 0.863 205 P CB -0.388 31.317 31.700 0.008 0.000 1.444 206 c N 1.094 119.692 118.600 -0.003 0.000 4.235 206 c HA -0.117 4.439 4.570 -0.022 0.000 0.301 206 c C 1.125 175.223 174.090 0.013 0.000 1.409 206 c CA 0.953 57.284 56.329 0.003 0.000 2.024 206 c CB -3.132 39.382 42.510 0.005 0.000 1.286 206 c HN 0.522 nan 8.230 nan 0.000 0.746 207 D N -0.433 119.977 120.400 0.018 0.000 2.431 207 D HA 0.161 4.788 4.640 -0.022 0.000 0.213 207 D C 0.554 176.875 176.300 0.036 0.000 1.130 207 D CA 0.776 54.792 54.000 0.026 0.000 0.834 207 D CB 0.081 40.897 40.800 0.026 0.000 0.985 207 D HN 0.706 nan 8.370 nan 0.000 0.504 208 T N -1.767 112.810 114.554 0.039 0.000 2.930 208 T HA 0.733 5.070 4.350 -0.022 0.000 0.290 208 T C -0.040 174.689 174.700 0.049 0.000 1.052 208 T CA -0.988 61.144 62.100 0.054 0.000 1.017 208 T CB 2.323 71.234 68.868 0.072 0.000 1.137 208 T HN 0.250 nan 8.240 nan 0.000 0.511 209 M N -0.047 119.585 119.600 0.054 0.000 2.471 209 M HA 0.574 5.040 4.480 -0.022 0.000 0.284 209 M C -1.478 174.850 176.300 0.048 0.000 1.203 209 M CA -0.986 54.343 55.300 0.049 0.000 0.915 209 M CB 2.301 34.923 32.600 0.037 0.000 1.734 209 M HN 0.705 nan 8.290 nan 0.000 0.485 210 K N 2.775 123.204 120.400 0.049 0.000 2.234 210 K HA 0.656 4.963 4.320 -0.022 0.000 0.282 210 K C -1.147 175.466 176.600 0.023 0.000 1.039 210 K CA -0.602 55.708 56.287 0.038 0.000 0.928 210 K CB 1.089 33.620 32.500 0.050 0.000 1.039 210 K HN 0.718 nan 8.250 nan 0.000 0.470 211 V N 0.481 120.401 119.914 0.010 0.000 2.876 211 V HA 0.886 4.992 4.120 -0.022 0.000 0.312 211 V C 0.087 176.180 176.094 -0.002 0.000 1.085 211 V CA 0.002 62.303 62.300 0.003 0.000 0.945 211 V CB 0.814 32.636 31.823 -0.001 0.000 1.017 211 V HN 1.098 nan 8.190 nan 0.000 0.428 212 G N 1.678 110.478 108.800 -0.000 0.000 2.828 212 G HA2 0.363 4.310 3.960 -0.022 0.000 0.463 212 G HA3 0.363 4.310 3.960 -0.022 0.000 0.463 212 G C 0.168 175.068 174.900 -0.000 0.000 1.394 212 G CA -0.056 45.045 45.100 0.002 0.000 0.862 212 G HN 2.139 nan 8.290 nan 0.000 0.540 213 G N -0.433 108.370 108.800 0.005 0.000 2.528 213 G HA2 0.534 4.481 3.960 -0.022 0.000 0.289 213 G HA3 0.534 4.481 3.960 -0.022 0.000 0.289 213 G C 0.101 174.991 174.900 -0.017 0.000 1.192 213 G CA -0.229 44.868 45.100 -0.005 0.000 0.921 213 G HN 0.827 nan 8.290 nan 0.000 0.512 214 N N -0.530 118.146 118.700 -0.041 0.000 2.492 214 N HA 0.067 4.794 4.740 -0.022 0.000 0.260 214 N C 1.129 176.590 175.510 -0.082 0.000 1.215 214 N CA -0.601 52.398 53.050 -0.085 0.000 0.923 214 N CB 1.468 39.890 38.487 -0.107 0.000 1.092 214 N HN 0.134 nan 8.380 nan 0.000 0.448 215 L N 0.837 121.960 121.223 -0.166 0.000 2.313 215 L HA 0.014 4.341 4.340 -0.022 0.000 0.214 215 L C 0.503 177.275 176.870 -0.163 0.000 1.119 215 L CA 1.319 56.053 54.840 -0.176 0.000 0.809 215 L CB -0.803 40.928 42.059 -0.547 0.000 0.933 215 L HN 0.686 nan 8.230 nan 0.000 0.449 216 D N -4.186 116.073 120.400 -0.236 0.000 2.677 216 D HA 0.367 4.993 4.640 -0.022 0.000 0.298 216 D C -0.879 175.325 176.300 -0.159 0.000 1.250 216 D CA -0.684 53.218 54.000 -0.164 0.000 0.888 216 D CB 1.012 41.684 40.800 -0.213 0.000 1.397 216 D HN -0.269 nan 8.370 nan 0.000 0.461 217 S N -0.734 114.889 115.700 -0.128 0.000 2.756 217 S HA 0.625 5.082 4.470 -0.022 0.000 0.303 217 S C -0.566 173.943 174.600 -0.153 0.000 1.135 217 S CA -0.937 57.181 58.200 -0.137 0.000 1.066 217 S CB 0.901 64.042 63.200 -0.098 0.000 1.008 217 S HN 0.622 nan 8.310 nan 0.000 0.482 218 K N 1.155 121.432 120.400 -0.204 0.000 2.234 218 K HA 0.889 5.196 4.320 -0.022 0.000 0.263 218 K C -0.420 176.003 176.600 -0.295 0.000 1.006 218 K CA -1.233 54.921 56.287 -0.221 0.000 0.854 218 K CB 0.957 33.329 32.500 -0.214 0.000 1.497 218 K HN 0.571 nan 8.250 nan 0.000 0.417 219 G N -0.408 108.199 108.800 -0.322 0.000 2.684 219 G HA2 0.537 4.484 3.960 -0.022 0.000 0.290 219 G HA3 0.537 4.484 3.960 -0.022 0.000 0.290 219 G C -2.021 172.653 174.900 -0.376 0.000 1.425 219 G CA -0.620 44.233 45.100 -0.411 0.000 0.822 219 G HN 0.287 nan 8.290 nan 0.000 0.482 220 Y N -0.304 119.704 120.300 -0.486 0.000 2.334 220 Y HA 0.708 5.249 4.550 -0.016 0.000 0.328 220 Y C 0.898 176.453 175.900 -0.576 0.000 1.130 220 Y CA -0.891 56.859 58.100 -0.582 0.000 1.163 220 Y CB 2.014 39.910 38.460 -0.939 0.000 1.207 220 Y HN 0.735 nan 8.280 nan 0.000 0.471 221 G N 2.334 111.187 108.800 0.088 0.000 2.619 221 G HA2 0.587 4.534 3.960 -0.022 0.000 0.296 221 G HA3 0.587 4.534 3.960 -0.022 0.000 0.296 221 G C -1.549 173.737 174.900 0.643 0.000 1.334 221 G CA -0.830 44.500 45.100 0.383 0.000 0.934 221 G HN 0.344 nan 8.290 nan 0.000 0.476 222 I N 1.425 122.309 120.570 0.524 0.000 2.371 222 I HA 0.459 4.616 4.170 -0.022 0.000 0.290 222 I C 0.831 177.021 176.117 0.121 0.000 1.028 222 I CA -0.805 60.666 61.300 0.285 0.000 1.345 222 I CB 0.679 38.772 38.000 0.154 0.000 1.407 222 I HN 0.523 nan 8.210 nan 0.000 0.501 223 A N 5.771 128.550 122.820 -0.068 0.000 2.312 223 A HA 0.870 5.177 4.320 -0.022 0.000 0.328 223 A C 0.107 177.526 177.584 -0.274 0.000 1.158 223 A CA -0.335 51.472 52.037 -0.383 0.000 0.821 223 A CB 0.989 19.539 19.000 -0.751 0.000 1.170 223 A HN 0.779 nan 8.150 nan 0.000 0.490 224 T N -0.367 114.009 114.554 -0.297 0.000 2.896 224 T HA 0.722 5.059 4.350 -0.022 0.000 0.297 224 T C -3.199 171.357 174.700 -0.241 0.000 1.108 224 T CA -1.981 59.987 62.100 -0.221 0.000 1.004 224 T CB 1.508 70.282 68.868 -0.156 0.000 1.159 224 T HN 0.306 nan 8.240 nan 0.000 0.499 225 P HA 0.203 nan 4.420 nan 0.000 0.269 225 P C -0.309 176.891 177.300 -0.167 0.000 1.215 225 P CA -0.461 62.519 63.100 -0.200 0.000 0.780 225 P CB 0.382 31.985 31.700 -0.162 0.000 0.898 226 K N 1.486 121.789 120.400 -0.162 0.000 2.448 226 K HA 0.204 4.511 4.320 -0.022 0.000 0.278 226 K C 1.293 177.838 176.600 -0.091 0.000 1.009 226 K CA 1.178 57.394 56.287 -0.119 0.000 0.995 226 K CB -0.437 31.998 32.500 -0.108 0.000 0.917 226 K HN 0.846 nan 8.250 nan 0.000 0.481 227 G N 1.620 110.377 108.800 -0.071 0.000 2.179 227 G HA2 -0.303 3.644 3.960 -0.022 0.000 0.260 227 G HA3 -0.303 3.644 3.960 -0.022 0.000 0.260 227 G C 0.239 175.103 174.900 -0.059 0.000 0.977 227 G CA 0.453 45.519 45.100 -0.056 0.000 0.641 227 G HN 0.625 nan 8.290 nan 0.000 0.533 228 S N 0.541 116.196 115.700 -0.075 0.000 2.552 228 S HA 0.409 4.866 4.470 -0.022 0.000 0.289 228 S C 1.938 176.501 174.600 -0.060 0.000 1.304 228 S CA 1.002 59.155 58.200 -0.079 0.000 1.063 228 S CB 0.823 63.961 63.200 -0.104 0.000 0.848 228 S HN 1.591 nan 8.310 nan 0.000 0.499 229 S N 4.615 120.282 115.700 -0.055 0.000 2.515 229 S HA -0.029 4.428 4.470 -0.022 0.000 0.231 229 S C 1.527 176.107 174.600 -0.032 0.000 0.987 229 S CA 0.284 58.462 58.200 -0.037 0.000 0.936 229 S CB -0.285 62.897 63.200 -0.030 0.000 0.766 229 S HN 0.630 nan 8.310 nan 0.000 0.528 230 L N 2.183 123.372 121.223 -0.057 0.000 2.240 230 L HA 0.299 4.626 4.340 -0.022 0.000 0.211 230 L C 2.553 179.411 176.870 -0.019 0.000 1.106 230 L CA 1.181 55.989 54.840 -0.053 0.000 0.793 230 L CB -1.353 40.623 42.059 -0.138 0.000 0.927 230 L HN 0.427 nan 8.230 nan 0.000 0.446 231 G N -0.253 108.529 108.800 -0.031 0.000 2.574 231 G HA2 -0.458 3.489 3.960 -0.022 0.000 0.220 231 G HA3 -0.458 3.489 3.960 -0.022 0.000 0.220 231 G C 1.516 176.424 174.900 0.014 0.000 1.173 231 G CA 1.257 46.348 45.100 -0.014 0.000 0.772 231 G HN 0.476 nan 8.290 nan 0.000 0.585 232 N N 1.375 120.083 118.700 0.014 0.000 2.043 232 N HA -0.047 4.680 4.740 -0.022 0.000 0.193 232 N C 2.405 177.937 175.510 0.036 0.000 1.037 232 N CA 2.280 55.344 53.050 0.023 0.000 0.851 232 N CB -0.648 37.850 38.487 0.018 0.000 1.027 232 N HN 0.292 nan 8.380 nan 0.000 0.422 233 A N -0.053 122.796 122.820 0.047 0.000 1.933 233 A HA -0.054 4.253 4.320 -0.022 0.000 0.218 233 A C 2.501 180.130 177.584 0.075 0.000 1.175 233 A CA 1.645 53.722 52.037 0.066 0.000 0.628 233 A CB -0.883 18.173 19.000 0.093 0.000 0.814 233 A HN 0.210 nan 8.150 nan 0.000 0.444 234 V N 0.764 120.728 119.914 0.082 0.000 2.343 234 V HA -0.255 3.852 4.120 -0.022 0.000 0.247 234 V C 2.441 178.573 176.094 0.064 0.000 1.051 234 V CA 2.314 64.665 62.300 0.086 0.000 1.036 234 V CB -1.053 30.818 31.823 0.080 0.000 0.654 234 V HN 0.773 nan 8.190 nan 0.000 0.451 235 N N 0.307 119.042 118.700 0.058 0.000 2.120 235 N HA -0.141 4.586 4.740 -0.022 0.000 0.188 235 N C 1.665 177.198 175.510 0.040 0.000 1.024 235 N CA 1.617 54.702 53.050 0.058 0.000 0.852 235 N CB -0.278 38.240 38.487 0.052 0.000 1.003 235 N HN 0.447 nan 8.380 nan 0.000 0.424 236 L N -0.403 120.838 121.223 0.029 0.000 2.093 236 L HA -0.027 4.300 4.340 -0.022 0.000 0.208 236 L C 2.445 179.304 176.870 -0.018 0.000 1.085 236 L CA 1.061 55.907 54.840 0.011 0.000 0.755 236 L CB -0.621 41.447 42.059 0.016 0.000 0.904 236 L HN 0.235 nan 8.230 nan 0.000 0.435 237 A N -0.160 122.649 122.820 -0.018 0.000 1.902 237 A HA -0.138 4.168 4.320 -0.022 0.000 0.217 237 A C 2.362 179.882 177.584 -0.106 0.000 1.181 237 A CA 1.646 53.626 52.037 -0.095 0.000 0.623 237 A CB -0.794 18.186 19.000 -0.034 0.000 0.818 237 A HN 0.166 nan 8.150 nan 0.000 0.443 238 V N 0.226 120.129 119.914 -0.019 0.000 2.287 238 V HA -0.277 3.830 4.120 -0.022 0.000 0.248 238 V C 2.586 178.691 176.094 0.018 0.000 1.053 238 V CA 2.053 64.369 62.300 0.027 0.000 1.027 238 V CB -0.761 31.130 31.823 0.114 0.000 0.646 238 V HN 0.577 nan 8.190 nan 0.000 0.447 239 L N -0.358 120.871 121.223 0.010 0.000 2.046 239 L HA -0.225 4.102 4.340 -0.022 0.000 0.208 239 L C 2.584 179.439 176.870 -0.025 0.000 1.077 239 L CA 1.936 56.778 54.840 0.004 0.000 0.747 239 L CB -0.627 41.436 42.059 0.006 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.686 121.045 120.400 -0.069 0.000 2.026 240 K HA -0.175 4.132 4.320 -0.022 0.000 0.208 240 K C 2.169 178.701 176.600 -0.113 0.000 1.048 240 K CA 1.312 57.535 56.287 -0.107 0.000 0.929 240 K CB -0.097 32.288 32.500 -0.193 0.000 0.713 240 K HN 0.207 nan 8.250 nan 0.000 0.439 241 L N 0.984 122.119 121.223 -0.146 0.000 2.079 241 L HA -0.217 4.110 4.340 -0.022 0.000 0.210 241 L C 2.364 179.224 176.870 -0.017 0.000 1.081 241 L CA 1.268 56.050 54.840 -0.095 0.000 0.752 241 L CB -0.604 41.398 42.059 -0.094 0.000 0.896 241 L HN 0.333 nan 8.230 nan 0.000 0.433 242 N N 0.353 119.057 118.700 0.007 0.000 2.142 242 N HA -0.189 4.538 4.740 -0.022 0.000 0.186 242 N C 1.744 177.264 175.510 0.017 0.000 1.023 242 N CA 1.344 54.415 53.050 0.035 0.000 0.852 242 N CB 0.058 38.573 38.487 0.048 0.000 0.998 242 N HN 0.277 nan 8.380 nan 0.000 0.424 243 E N -0.273 119.928 120.200 0.001 0.000 2.153 243 E HA -0.145 4.192 4.350 -0.022 0.000 0.194 243 E C 1.599 178.200 176.600 0.002 0.000 0.988 243 E CA 0.752 57.152 56.400 0.000 0.000 0.811 243 E CB -0.031 29.666 29.700 -0.006 0.000 0.746 243 E HN 0.558 nan 8.360 nan 0.000 0.466 244 Q N -0.830 118.969 119.800 -0.002 0.000 2.472 244 Q HA 0.020 4.346 4.340 -0.022 0.000 0.208 244 Q C 1.110 177.120 176.000 0.016 0.000 0.958 244 Q CA 0.519 56.326 55.803 0.006 0.000 0.932 244 Q CB 0.621 29.362 28.738 0.004 0.000 1.007 244 Q HN 0.410 nan 8.270 nan 0.000 0.508 245 G N 1.160 109.972 108.800 0.021 0.000 2.159 245 G HA2 -0.315 3.632 3.960 -0.022 0.000 0.256 245 G HA3 -0.315 3.632 3.960 -0.022 0.000 0.256 245 G C 0.532 175.457 174.900 0.042 0.000 0.977 245 G CA 0.462 45.581 45.100 0.031 0.000 0.652 245 G HN 0.421 nan 8.290 nan 0.000 0.531 246 L N 0.056 121.300 121.223 0.035 0.000 2.056 246 L HA 0.178 4.505 4.340 -0.022 0.000 0.207 246 L C 2.830 179.733 176.870 0.056 0.000 1.078 246 L CA 1.872 56.734 54.840 0.037 0.000 0.749 246 L CB -0.211 41.859 42.059 0.019 0.000 0.901 246 L HN 0.396 nan 8.230 nan 0.000 0.433 247 L N -0.533 120.736 121.223 0.076 0.000 2.083 247 L HA -0.215 4.111 4.340 -0.022 0.000 0.209 247 L C 2.176 179.164 176.870 0.196 0.000 1.083 247 L CA 1.099 56.032 54.840 0.154 0.000 0.752 247 L CB -0.857 41.327 42.059 0.208 0.000 0.899 247 L HN 0.308 nan 8.230 nan 0.000 0.433 248 D N 0.191 120.667 120.400 0.127 0.000 2.117 248 D HA -0.184 4.443 4.640 -0.022 0.000 0.198 248 D C 2.122 178.499 176.300 0.129 0.000 0.982 248 D CA 1.104 55.170 54.000 0.110 0.000 0.828 248 D CB 0.000 40.842 40.800 0.070 0.000 0.967 248 D HN 0.220 nan 8.370 nan 0.000 0.464 249 K N 0.480 120.946 120.400 0.109 0.000 2.057 249 K HA -0.069 4.238 4.320 -0.022 0.000 0.207 249 K C 2.239 178.923 176.600 0.140 0.000 1.049 249 K CA 0.644 56.991 56.287 0.100 0.000 0.931 249 K CB -0.072 32.468 32.500 0.067 0.000 0.714 249 K HN 0.086 nan 8.250 nan 0.000 0.440 250 L N 0.683 122.013 121.223 0.178 0.000 2.093 250 L HA -0.160 4.167 4.340 -0.022 0.000 0.208 250 L C 2.647 179.845 176.870 0.547 0.000 1.085 250 L CA 1.223 56.234 54.840 0.286 0.000 0.755 250 L CB -0.344 41.744 42.059 0.048 0.000 0.904 250 L HN 0.232 nan 8.230 nan 0.000 0.435 251 K N 0.161 120.838 120.400 0.462 0.000 2.026 251 K HA -0.171 4.135 4.320 -0.022 0.000 0.208 251 K C 1.940 178.704 176.600 0.273 0.000 1.048 251 K CA 1.359 57.794 56.287 0.246 0.000 0.929 251 K CB 0.064 32.472 32.500 -0.153 0.000 0.713 251 K HN 0.260 nan 8.250 nan 0.000 0.439 252 N N 1.355 120.202 118.700 0.245 0.000 2.104 252 N HA -0.208 4.518 4.740 -0.022 0.000 0.190 252 N C 1.611 177.244 175.510 0.206 0.000 1.024 252 N CA 1.195 54.416 53.050 0.284 0.000 0.853 252 N CB -0.200 38.417 38.487 0.217 0.000 1.008 252 N HN 0.287 nan 8.380 nan 0.000 0.424 253 K N -0.130 120.341 120.400 0.118 0.000 2.032 253 K HA -0.146 4.161 4.320 -0.022 0.000 0.209 253 K C 1.564 178.035 176.600 -0.215 0.000 1.048 253 K CA 1.406 57.619 56.287 -0.123 0.000 0.927 253 K CB -0.190 32.136 32.500 -0.290 0.000 0.712 253 K HN 0.207 nan 8.250 nan 0.000 0.441 254 W N -1.117 120.352 121.300 0.281 0.000 2.863 254 W HA 0.079 4.724 4.660 -0.026 0.000 0.258 254 W C 1.802 178.372 176.519 0.086 0.000 1.298 254 W CA -0.581 56.881 57.345 0.195 0.000 1.451 254 W CB 0.132 29.718 29.460 0.209 0.000 1.107 254 W HN 0.203 nan 8.180 nan 0.000 0.641 255 W N -2.443 118.829 121.300 -0.047 0.000 2.850 255 W HA -0.003 4.646 4.660 -0.018 0.000 0.260 255 W C 1.265 177.511 176.519 -0.454 0.000 1.129 255 W CA 0.622 57.748 57.345 -0.366 0.000 1.587 255 W CB -0.376 28.449 29.460 -1.058 0.000 1.041 255 W HN -0.104 nan 8.180 nan 0.000 0.614 256 Y N -0.103 120.409 120.300 0.353 0.000 2.609 256 Y HA 0.064 4.606 4.550 -0.014 0.000 0.281 256 Y C 1.917 177.879 175.900 0.103 0.000 1.132 256 Y CA -0.096 58.119 58.100 0.192 0.000 1.264 256 Y CB -1.110 37.450 38.460 0.166 0.000 1.325 256 Y HN -0.269 nan 8.280 nan 0.000 0.514 257 D N 1.218 121.737 120.400 0.199 0.000 2.158 257 D HA -0.129 4.498 4.640 -0.022 0.000 0.197 257 D C 1.740 178.070 176.300 0.051 0.000 0.995 257 D CA 2.143 56.197 54.000 0.090 0.000 0.846 257 D CB -0.102 40.706 40.800 0.015 0.000 0.941 257 D HN 0.429 nan 8.370 nan 0.000 0.456 258 K N 0.742 121.166 120.400 0.040 0.000 2.593 258 K HA 0.451 4.758 4.320 -0.022 0.000 0.208 258 K C 0.793 177.423 176.600 0.049 0.000 1.051 258 K CA 0.215 56.517 56.287 0.024 0.000 1.111 258 K CB -0.058 32.434 32.500 -0.013 0.000 0.849 258 K HN 0.198 nan 8.250 nan 0.000 0.479 259 G N 0.600 109.452 108.800 0.086 0.000 2.414 259 G HA2 0.220 4.167 3.960 -0.022 0.000 0.236 259 G HA3 0.220 4.167 3.960 -0.022 0.000 0.236 259 G C 0.248 175.174 174.900 0.043 0.000 1.293 259 G CA -0.215 44.934 45.100 0.081 0.000 0.869 259 G HN 0.590 nan 8.290 nan 0.000 0.556 260 E N 0.597 120.803 120.200 0.010 0.000 2.465 260 E HA 0.088 4.425 4.350 -0.022 0.000 0.195 260 E C 0.338 176.943 176.600 0.008 0.000 1.028 260 E CA -0.142 56.261 56.400 0.005 0.000 0.899 260 E CB 0.471 30.162 29.700 -0.014 0.000 1.032 260 E HN 0.369 nan 8.360 nan 0.000 0.468 261 c N 1.170 119.782 118.600 0.020 0.000 2.741 261 c HA 0.447 5.004 4.570 -0.022 0.000 0.267 261 c C 1.107 175.214 174.090 0.028 0.000 1.549 261 c CA -0.333 56.008 56.329 0.020 0.000 1.772 261 c CB -0.851 41.670 42.510 0.019 0.000 2.962 261 c HN 0.605 nan 8.230 nan 0.000 0.514 262 G N 0.000 108.818 108.800 0.030 0.000 5.446 262 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 262 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 262 G CA 0.000 45.117 45.100 0.028 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925