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 3buj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTAFDPTDAD VRRDPYPSYH WLLRHDPVHR GAHRVWYVSR FADVRAVLGD DATA SEQUENCE ERFARTGIRR FWTDLVGPGL LAEIVGDIIL FQDEPDHGRL RGVVGPAFSP DATA SEQUENCE SALRRLEPVI AGTVDDLLRP ALARGAMDVV DELAYPLALR AVLGLLGLPA DATA SEQUENCE ADWGAVGRWS RDVGRTLDRG ASAEDMRRGH AAIAEFADYV ERALARRRRE DATA SEQUENCE GGEDLLALML DAHDRGLMSR NEIVSTVVTF IFTGHETVAS QVGNAVLSLL DATA SEQUENCE AHPDQLDLLR RRPDLLAQAV EECLRYDPSV QSNTRQLDVD VELRGRRLRR DATA SEQUENCE DDVVVVLAGA ANRDPRRYDR PDDFDIERDP VPSMSFGAGM RYCLGSYLAR DATA SEQUENCE TQLRAAVAAL ARLPGLRLGC ASDALAYQPR TMFRGLASLP IAFTPGG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.813 176.094 -0.468 0.000 1.182 1 V CA 0.000 61.840 62.300 -0.767 0.000 1.235 1 V CB 0.000 31.414 31.823 -0.681 0.000 1.184 2 T N -0.209 114.211 114.554 -0.224 0.000 2.857 2 T HA 0.318 4.668 4.350 0.001 0.000 0.266 2 T C 0.780 175.546 174.700 0.111 0.000 1.048 2 T CA 0.970 63.043 62.100 -0.046 0.000 1.139 2 T CB 0.447 69.275 68.868 -0.067 0.000 0.874 2 T HN 1.576 nan 8.240 nan 0.000 0.455 3 A N 0.659 123.541 122.820 0.102 0.000 2.667 3 A HA 0.545 4.866 4.320 0.001 0.000 0.291 3 A C -0.736 176.949 177.584 0.169 0.000 1.123 3 A CA -0.901 51.237 52.037 0.169 0.000 0.832 3 A CB -0.139 18.855 19.000 -0.010 0.000 1.396 3 A HN 0.323 nan 8.150 nan 0.000 0.401 4 F N 2.104 122.168 119.950 0.190 0.000 2.608 4 F HA 0.372 4.900 4.527 0.001 0.000 0.380 4 F C 0.163 175.833 175.800 -0.216 0.000 1.083 4 F CA 0.932 58.833 58.000 -0.166 0.000 1.266 4 F CB 0.555 39.319 39.000 -0.393 0.000 1.076 4 F HN 0.559 nan 8.300 nan 0.000 0.574 5 D N 8.252 128.049 120.400 -1.005 0.000 2.402 5 D HA 0.339 4.980 4.640 0.001 0.000 0.252 5 D C -2.042 173.693 176.300 -0.941 0.000 1.294 5 D CA -1.981 51.583 54.000 -0.727 0.000 0.948 5 D CB 1.604 42.217 40.800 -0.312 0.000 1.202 5 D HN 0.188 nan 8.370 nan 0.000 0.561 6 P HA -0.116 nan 4.420 nan 0.000 0.225 6 P C 1.174 178.327 177.300 -0.245 0.000 1.148 6 P CA 0.932 63.751 63.100 -0.468 0.000 0.779 6 P CB -0.012 31.627 31.700 -0.103 0.000 0.780 7 T N -3.587 110.853 114.554 -0.190 0.000 3.085 7 T HA -0.062 4.289 4.350 0.001 0.000 0.263 7 T C 0.586 175.215 174.700 -0.118 0.000 1.127 7 T CA -0.022 62.014 62.100 -0.106 0.000 1.103 7 T CB -1.053 67.784 68.868 -0.053 0.000 0.921 7 T HN 0.013 nan 8.240 nan 0.000 0.510 8 D N 0.569 120.859 120.400 -0.183 0.000 2.424 8 D HA 0.467 5.107 4.640 0.001 0.000 0.244 8 D C 1.397 177.618 176.300 -0.131 0.000 1.134 8 D CA 0.423 54.328 54.000 -0.158 0.000 0.881 8 D CB 0.901 41.577 40.800 -0.207 0.000 1.191 8 D HN 0.168 nan 8.370 nan 0.000 0.445 9 A N 3.709 126.476 122.820 -0.087 0.000 1.940 9 A HA -0.212 4.108 4.320 0.001 0.000 0.219 9 A C 1.845 179.387 177.584 -0.070 0.000 1.176 9 A CA 1.536 53.537 52.037 -0.060 0.000 0.631 9 A CB -0.470 18.509 19.000 -0.035 0.000 0.814 9 A HN 0.737 nan 8.150 nan 0.000 0.446 10 D N -0.366 119.984 120.400 -0.084 0.000 2.104 10 D HA -0.111 4.530 4.640 0.001 0.000 0.194 10 D C 2.037 178.263 176.300 -0.124 0.000 0.994 10 D CA 1.559 55.506 54.000 -0.087 0.000 0.830 10 D CB -0.289 40.458 40.800 -0.088 0.000 0.959 10 D HN 0.209 nan 8.370 nan 0.000 0.452 11 V N 0.633 120.449 119.914 -0.164 0.000 2.548 11 V HA -0.154 3.966 4.120 0.001 0.000 0.249 11 V C 2.496 178.456 176.094 -0.223 0.000 1.055 11 V CA 1.218 63.391 62.300 -0.212 0.000 1.065 11 V CB -0.377 31.278 31.823 -0.279 0.000 0.681 11 V HN 0.121 nan 8.190 nan 0.000 0.462 12 R N 0.390 120.784 120.500 -0.177 0.000 2.081 12 R HA -0.206 4.135 4.340 0.001 0.000 0.235 12 R C 2.484 178.626 176.300 -0.264 0.000 1.131 12 R CA 2.033 58.033 56.100 -0.167 0.000 0.960 12 R CB -0.223 30.030 30.300 -0.079 0.000 0.856 12 R HN 0.474 nan 8.270 nan 0.000 0.436 13 R N -0.432 119.957 120.500 -0.185 0.000 2.055 13 R HA -0.091 4.250 4.340 0.001 0.000 0.226 13 R C -0.301 175.850 176.300 -0.248 0.000 1.135 13 R CA 1.764 57.764 56.100 -0.168 0.000 0.959 13 R CB 0.176 30.486 30.300 0.017 0.000 0.854 13 R HN 0.089 nan 8.270 nan 0.000 0.431 14 D N -0.556 119.736 120.400 -0.181 0.000 2.364 14 D HA 0.181 4.822 4.640 0.001 0.000 0.251 14 D C -2.166 173.979 176.300 -0.259 0.000 1.282 14 D CA -1.963 51.957 54.000 -0.134 0.000 0.927 14 D CB 1.886 42.687 40.800 0.000 0.000 1.267 14 D HN 0.027 nan 8.370 nan 0.000 0.531 15 P HA -0.037 nan 4.420 nan 0.000 0.245 15 P C 0.852 177.525 177.300 -1.044 0.000 1.212 15 P CA 0.329 62.944 63.100 -0.810 0.000 0.774 15 P CB 0.035 31.130 31.700 -1.009 0.000 0.999 16 Y N 1.003 121.096 120.300 -0.346 0.000 2.242 16 Y HA -0.043 4.508 4.550 0.001 0.000 0.291 16 Y C -0.192 175.701 175.900 -0.011 0.000 1.137 16 Y CA 1.128 59.162 58.100 -0.110 0.000 1.181 16 Y CB -2.334 36.120 38.460 -0.009 0.000 0.989 16 Y HN 0.164 nan 8.280 nan 0.000 0.527 17 P HA -0.112 nan 4.420 nan 0.000 0.217 17 P C 1.614 178.977 177.300 0.105 0.000 1.150 17 P CA 1.780 64.935 63.100 0.092 0.000 0.832 17 P CB 0.086 31.805 31.700 0.033 0.000 0.787 18 S N -1.603 114.072 115.700 -0.041 0.000 2.368 18 S HA -0.169 4.302 4.470 0.001 0.000 0.225 18 S C 1.814 176.429 174.600 0.025 0.000 1.030 18 S CA 1.150 59.324 58.200 -0.044 0.000 0.999 18 S CB -1.148 62.009 63.200 -0.073 0.000 0.844 18 S HN 0.261 nan 8.310 nan 0.000 0.459 19 Y N 0.373 120.657 120.300 -0.027 0.000 2.114 19 Y HA -0.263 4.288 4.550 0.002 0.000 0.284 19 Y C 2.629 178.588 175.900 0.097 0.000 1.143 19 Y CA 1.535 59.612 58.100 -0.038 0.000 1.135 19 Y CB -0.577 37.877 38.460 -0.009 0.000 0.980 19 Y HN 0.361 nan 8.280 nan 0.000 0.499 20 H N -1.043 118.182 119.070 0.259 0.000 2.321 20 H HA -0.318 4.238 4.556 0.001 0.000 0.295 20 H C 2.064 177.508 175.328 0.194 0.000 1.102 20 H CA 2.503 58.669 56.048 0.197 0.000 1.266 20 H CB -0.596 29.275 29.762 0.182 0.000 1.363 20 H HN 0.494 nan 8.280 nan 0.000 0.492 21 W N 0.040 121.477 121.300 0.227 0.000 2.355 21 W HA -0.206 4.455 4.660 0.001 0.000 0.309 21 W C 1.997 178.584 176.519 0.113 0.000 1.206 21 W CA 1.196 58.662 57.345 0.202 0.000 1.284 21 W CB -0.437 29.088 29.460 0.109 0.000 1.145 21 W HN 0.241 nan 8.180 nan 0.000 0.502 22 L N 0.885 122.348 121.223 0.401 0.000 1.989 22 L HA -0.223 4.118 4.340 0.001 0.000 0.211 22 L C 2.501 179.383 176.870 0.020 0.000 1.071 22 L CA 2.290 57.265 54.840 0.225 0.000 0.749 22 L CB -1.606 40.490 42.059 0.062 0.000 0.890 22 L HN 0.236 nan 8.230 nan 0.000 0.431 23 L N -3.459 117.750 121.223 -0.024 0.000 2.478 23 L HA 0.014 4.354 4.340 0.001 0.000 0.223 23 L C 2.461 179.219 176.870 -0.187 0.000 1.140 23 L CA 0.904 55.695 54.840 -0.082 0.000 0.842 23 L CB -0.577 41.448 42.059 -0.056 0.000 0.953 23 L HN 0.150 nan 8.230 nan 0.000 0.452 24 R N -1.148 119.171 120.500 -0.302 0.000 2.175 24 R HA 0.034 4.375 4.340 0.001 0.000 0.202 24 R C 1.704 177.575 176.300 -0.715 0.000 1.018 24 R CA 0.526 56.327 56.100 -0.499 0.000 1.029 24 R CB 0.166 30.123 30.300 -0.571 0.000 0.959 24 R HN 0.497 nan 8.270 nan 0.000 0.480 25 H N -2.235 116.485 119.070 -0.583 0.000 3.091 25 H HA 0.179 4.736 4.556 0.001 0.000 0.249 25 H C -0.349 174.742 175.328 -0.394 0.000 0.985 25 H CA 0.127 55.749 56.048 -0.710 0.000 1.177 25 H CB 1.290 30.089 29.762 -1.606 0.000 1.456 25 H HN 0.040 nan 8.280 nan 0.000 0.467 26 D N 0.624 120.949 120.400 -0.125 0.000 2.714 26 D HA 0.117 4.758 4.640 0.001 0.000 0.264 26 D C -1.906 174.493 176.300 0.165 0.000 1.231 26 D CA -1.518 52.569 54.000 0.146 0.000 0.802 26 D CB 1.190 42.250 40.800 0.434 0.000 1.319 26 D HN 0.030 nan 8.370 nan 0.000 0.528 27 P HA -0.068 nan 4.420 nan 0.000 0.220 27 P C 0.369 177.754 177.300 0.142 0.000 1.148 27 P CA 0.480 63.624 63.100 0.074 0.000 0.803 27 P CB 0.736 32.448 31.700 0.020 0.000 0.782 28 V N 0.867 120.902 119.914 0.202 0.000 2.305 28 V HA 0.238 4.359 4.120 0.001 0.000 0.275 28 V C -0.594 175.783 176.094 0.471 0.000 1.020 28 V CA -0.638 61.828 62.300 0.278 0.000 0.811 28 V CB 0.455 32.367 31.823 0.148 0.000 1.031 28 V HN 0.117 nan 8.190 nan 0.000 0.439 29 H N 4.197 123.527 119.070 0.432 0.000 2.466 29 H HA 0.601 5.157 4.556 0.001 0.000 0.338 29 H C -0.050 175.479 175.328 0.335 0.000 1.091 29 H CA -0.693 55.586 56.048 0.386 0.000 1.207 29 H CB 1.171 31.128 29.762 0.326 0.000 1.466 29 H HN 0.515 nan 8.280 nan 0.000 0.493 30 R N 3.961 124.148 120.500 -0.522 0.000 2.248 30 R HA 0.350 4.690 4.340 0.001 0.000 0.337 30 R C 0.077 175.912 176.300 -0.775 0.000 1.106 30 R CA -0.065 55.548 56.100 -0.811 0.000 0.959 30 R CB 0.120 29.852 30.300 -0.945 0.000 1.075 30 R HN 0.853 nan 8.270 nan 0.000 0.480 31 G N 2.015 110.648 108.800 -0.278 0.000 2.543 31 G HA2 0.472 4.433 3.960 0.001 0.000 0.267 31 G HA3 0.472 4.433 3.960 0.001 0.000 0.267 31 G C -0.724 174.204 174.900 0.047 0.000 1.406 31 G CA -0.505 44.655 45.100 0.100 0.000 1.048 31 G HN 0.763 nan 8.290 nan 0.000 0.548 32 A N -1.587 121.296 122.820 0.105 0.000 2.567 32 A HA 0.366 4.687 4.320 0.001 0.000 0.240 32 A C 0.667 178.277 177.584 0.043 0.000 1.053 32 A CA 1.138 53.153 52.037 -0.037 0.000 0.755 32 A CB -0.776 18.214 19.000 -0.016 0.000 0.978 32 A HN 1.360 nan 8.150 nan 0.000 0.507 33 H N 0.003 119.052 119.070 -0.035 0.000 3.080 33 H HA -0.168 4.389 4.556 0.001 0.000 0.254 33 H C 0.621 175.894 175.328 -0.091 0.000 1.179 33 H CA 0.970 56.988 56.048 -0.050 0.000 1.144 33 H CB -1.634 28.110 29.762 -0.029 0.000 1.261 33 H HN 0.909 nan 8.280 nan 0.000 0.333 34 R N -2.137 118.306 120.500 -0.094 0.000 3.531 34 R HA -0.141 4.200 4.340 0.001 0.000 0.280 34 R C -0.839 175.298 176.300 -0.271 0.000 1.130 34 R CA 0.765 56.721 56.100 -0.241 0.000 0.757 34 R CB -2.049 28.145 30.300 -0.178 0.000 1.218 34 R HN 0.177 nan 8.270 nan 0.000 0.454 35 V N 0.864 120.677 119.914 -0.169 0.000 2.432 35 V HA 0.230 4.351 4.120 0.001 0.000 0.275 35 V C 0.667 176.593 176.094 -0.281 0.000 1.043 35 V CA -0.349 61.841 62.300 -0.183 0.000 0.925 35 V CB 0.662 32.405 31.823 -0.133 0.000 0.985 35 V HN 0.159 nan 8.190 nan 0.000 0.466 36 W N 3.984 125.195 121.300 -0.149 0.000 2.218 36 W HA 0.509 5.171 4.660 0.003 0.000 0.326 36 W C -0.504 175.878 176.519 -0.227 0.000 1.276 36 W CA -0.107 57.198 57.345 -0.066 0.000 1.210 36 W CB 0.380 29.843 29.460 0.006 0.000 1.143 36 W HN 0.454 nan 8.180 nan 0.000 0.563 37 Y N 1.456 122.000 120.300 0.406 0.000 2.338 37 Y HA 0.488 5.039 4.550 0.001 0.000 0.333 37 Y C -0.297 175.736 175.900 0.222 0.000 0.968 37 Y CA -1.215 57.061 58.100 0.293 0.000 1.123 37 Y CB 1.312 39.960 38.460 0.313 0.000 1.165 37 Y HN -0.036 nan 8.280 nan 0.000 0.452 38 V N 2.985 123.032 119.914 0.222 0.000 2.370 38 V HA 0.280 4.400 4.120 0.001 0.000 0.283 38 V C 0.120 176.231 176.094 0.029 0.000 1.023 38 V CA -0.093 62.267 62.300 0.099 0.000 0.857 38 V CB 1.468 33.287 31.823 -0.007 0.000 0.985 38 V HN 0.974 nan 8.190 nan 0.000 0.443 39 S N 3.287 118.996 115.700 0.015 0.000 2.510 39 S HA 0.227 4.698 4.470 0.001 0.000 0.230 39 S C 0.943 175.519 174.600 -0.039 0.000 1.066 39 S CA 0.011 58.186 58.200 -0.041 0.000 0.941 39 S CB 0.189 63.377 63.200 -0.021 0.000 0.829 39 S HN 0.676 nan 8.310 nan 0.000 0.530 40 R N 0.556 121.050 120.500 -0.010 0.000 2.594 40 R HA 0.194 4.535 4.340 0.001 0.000 0.272 40 R C 0.636 176.965 176.300 0.047 0.000 1.074 40 R CA -0.231 55.885 56.100 0.026 0.000 1.105 40 R CB 0.212 30.522 30.300 0.017 0.000 1.008 40 R HN 0.237 nan 8.270 nan 0.000 0.472 41 F N 2.391 122.322 119.950 -0.032 0.000 2.043 41 F HA -0.328 4.199 4.527 0.000 0.000 0.297 41 F C 2.273 178.048 175.800 -0.041 0.000 1.121 41 F CA 2.355 60.340 58.000 -0.025 0.000 1.199 41 F CB -0.253 38.734 39.000 -0.021 0.000 0.968 41 F HN 0.726 nan 8.300 nan 0.000 0.478 42 A N -0.045 122.902 122.820 0.211 0.000 1.903 42 A HA -0.276 4.045 4.320 0.001 0.000 0.219 42 A C 1.942 179.513 177.584 -0.023 0.000 1.191 42 A CA 2.344 54.438 52.037 0.095 0.000 0.638 42 A CB -1.064 17.973 19.000 0.061 0.000 0.823 42 A HN 0.518 nan 8.150 nan 0.000 0.451 43 D N -0.592 119.780 120.400 -0.046 0.000 2.137 43 D HA -0.039 4.601 4.640 0.001 0.000 0.202 43 D C 2.135 178.335 176.300 -0.167 0.000 0.970 43 D CA 1.247 55.189 54.000 -0.096 0.000 0.837 43 D CB -0.696 40.061 40.800 -0.071 0.000 0.981 43 D HN 0.216 nan 8.370 nan 0.000 0.475 44 V N 1.593 121.398 119.914 -0.181 0.000 2.252 44 V HA -0.262 3.858 4.120 0.001 0.000 0.249 44 V C 2.640 178.574 176.094 -0.266 0.000 1.056 44 V CA 1.832 63.992 62.300 -0.234 0.000 1.022 44 V CB -0.514 31.157 31.823 -0.253 0.000 0.641 44 V HN 0.179 nan 8.190 nan 0.000 0.445 45 R N 0.173 120.490 120.500 -0.305 0.000 2.105 45 R HA -0.205 4.135 4.340 0.001 0.000 0.239 45 R C 2.235 178.437 176.300 -0.163 0.000 1.135 45 R CA 1.839 57.794 56.100 -0.241 0.000 0.967 45 R CB -0.439 29.726 30.300 -0.225 0.000 0.861 45 R HN 0.506 nan 8.270 nan 0.000 0.442 46 A N 0.423 123.149 122.820 -0.158 0.000 1.858 46 A HA -0.110 4.211 4.320 0.001 0.000 0.216 46 A C 2.339 179.787 177.584 -0.227 0.000 1.190 46 A CA 1.670 53.621 52.037 -0.144 0.000 0.617 46 A CB -0.705 18.223 19.000 -0.121 0.000 0.827 46 A HN 0.215 nan 8.150 nan 0.000 0.443 47 V N 0.253 119.940 119.914 -0.378 0.000 2.287 47 V HA -0.276 3.845 4.120 0.001 0.000 0.248 47 V C 2.580 178.434 176.094 -0.400 0.000 1.053 47 V CA 2.069 63.955 62.300 -0.690 0.000 1.027 47 V CB -0.825 30.494 31.823 -0.840 0.000 0.646 47 V HN 0.568 nan 8.190 nan 0.000 0.447 48 L N 0.452 121.526 121.223 -0.248 0.000 2.131 48 L HA -0.073 4.268 4.340 0.001 0.000 0.210 48 L C 2.300 179.126 176.870 -0.073 0.000 1.092 48 L CA 1.539 56.299 54.840 -0.132 0.000 0.759 48 L CB -0.834 41.164 42.059 -0.102 0.000 0.903 48 L HN 0.492 nan 8.230 nan 0.000 0.435 49 G N -1.645 107.111 108.800 -0.074 0.000 3.088 49 G HA2 -0.098 3.863 3.960 0.001 0.000 0.212 49 G HA3 -0.098 3.863 3.960 0.001 0.000 0.212 49 G C -0.092 174.806 174.900 -0.003 0.000 1.173 49 G CA -0.105 44.977 45.100 -0.031 0.000 0.779 49 G HN 0.132 nan 8.290 nan 0.000 0.540 50 D N 0.365 120.775 120.400 0.017 0.000 2.441 50 D HA 0.202 4.843 4.640 0.001 0.000 0.231 50 D C 1.233 177.631 176.300 0.164 0.000 1.073 50 D CA -0.545 53.524 54.000 0.115 0.000 0.850 50 D CB 0.998 41.931 40.800 0.222 0.000 1.062 50 D HN -0.007 nan 8.370 nan 0.000 0.524 51 E N 2.809 123.061 120.200 0.087 0.000 2.267 51 E HA -0.178 4.172 4.350 0.001 0.000 0.197 51 E C 1.461 178.096 176.600 0.058 0.000 0.998 51 E CA 0.635 57.069 56.400 0.056 0.000 0.830 51 E CB 0.207 29.921 29.700 0.023 0.000 0.751 51 E HN 0.542 nan 8.360 nan 0.000 0.491 52 R N 0.009 120.545 120.500 0.060 0.000 2.120 52 R HA -0.053 4.288 4.340 0.001 0.000 0.234 52 R C 0.500 176.708 176.300 -0.154 0.000 1.123 52 R CA 0.538 56.597 56.100 -0.068 0.000 0.975 52 R CB -0.208 30.004 30.300 -0.146 0.000 0.866 52 R HN 0.045 nan 8.270 nan 0.000 0.446 53 F N 1.118 121.045 119.950 -0.038 0.000 2.464 53 F HA 0.269 4.796 4.527 -0.000 0.000 0.353 53 F C 0.616 176.401 175.800 -0.026 0.000 1.191 53 F CA -0.560 57.419 58.000 -0.035 0.000 1.147 53 F CB 0.435 39.408 39.000 -0.044 0.000 1.294 53 F HN 0.010 nan 8.300 nan 0.000 0.583 54 A N 3.045 125.918 122.820 0.089 0.000 2.344 54 A HA 0.814 5.134 4.320 0.001 0.000 0.307 54 A C 0.835 178.461 177.584 0.071 0.000 1.151 54 A CA -0.738 51.334 52.037 0.058 0.000 0.842 54 A CB 1.322 20.335 19.000 0.022 0.000 1.350 54 A HN 0.583 nan 8.150 nan 0.000 0.459 55 R N -1.267 119.279 120.500 0.076 0.000 2.335 55 R HA 0.163 4.503 4.340 0.001 0.000 0.210 55 R C 1.500 177.865 176.300 0.108 0.000 0.892 55 R CA 1.250 57.422 56.100 0.121 0.000 1.048 55 R CB -0.236 30.164 30.300 0.167 0.000 1.067 55 R HN 0.791 nan 8.270 nan 0.000 0.524 56 T N -0.864 113.731 114.554 0.069 0.000 2.720 56 T HA -0.110 4.241 4.350 0.001 0.000 0.268 56 T C 1.702 176.415 174.700 0.021 0.000 1.037 56 T CA 1.701 63.826 62.100 0.042 0.000 1.144 56 T CB -0.410 68.479 68.868 0.036 0.000 0.864 56 T HN 0.512 nan 8.240 nan 0.000 0.444 57 G N 1.021 109.840 108.800 0.031 0.000 2.422 57 G HA2 -0.144 3.817 3.960 0.001 0.000 0.218 57 G HA3 -0.144 3.817 3.960 0.001 0.000 0.218 57 G C 1.503 176.440 174.900 0.061 0.000 1.146 57 G CA 0.553 45.677 45.100 0.040 0.000 0.769 57 G HN 0.511 nan 8.290 nan 0.000 0.547 58 I N -0.110 120.490 120.570 0.050 0.000 2.252 58 I HA -0.101 4.069 4.170 0.001 0.000 0.245 58 I C 2.805 178.862 176.117 -0.100 0.000 1.102 58 I CA 0.927 62.270 61.300 0.072 0.000 1.385 58 I CB -0.239 37.853 38.000 0.154 0.000 1.064 58 I HN 0.081 nan 8.210 nan 0.000 0.414 59 R N 1.417 121.715 120.500 -0.336 0.000 2.073 59 R HA -0.149 4.192 4.340 0.001 0.000 0.234 59 R C 2.456 178.591 176.300 -0.274 0.000 1.134 59 R CA 1.560 57.193 56.100 -0.779 0.000 0.952 59 R CB -0.146 29.883 30.300 -0.452 0.000 0.850 59 R HN 0.298 nan 8.270 nan 0.000 0.433 60 R N -0.632 119.819 120.500 -0.082 0.000 2.092 60 R HA -0.141 4.200 4.340 0.001 0.000 0.231 60 R C 2.252 178.569 176.300 0.028 0.000 1.119 60 R CA 1.427 57.520 56.100 -0.013 0.000 0.970 60 R CB -0.477 29.829 30.300 0.010 0.000 0.864 60 R HN 0.254 nan 8.270 nan 0.000 0.440 61 F N 0.125 120.051 119.950 -0.039 0.000 2.102 61 F HA -0.243 4.284 4.527 0.001 0.000 0.298 61 F C 2.181 177.986 175.800 0.007 0.000 1.105 61 F CA 1.491 59.486 58.000 -0.008 0.000 1.239 61 F CB -0.312 38.701 39.000 0.023 0.000 0.991 61 F HN 0.052 nan 8.300 nan 0.000 0.474 62 W N 1.443 122.740 121.300 -0.005 0.000 2.409 62 W HA -0.132 4.528 4.660 0.001 0.000 0.299 62 W C 2.629 179.073 176.519 -0.125 0.000 1.203 62 W CA 2.692 60.013 57.345 -0.040 0.000 1.298 62 W CB -0.676 28.790 29.460 0.011 0.000 1.127 62 W HN 0.113 nan 8.180 nan 0.000 0.528 63 T N -1.740 112.788 114.554 -0.044 0.000 2.821 63 T HA -0.195 4.155 4.350 0.001 0.000 0.267 63 T C 1.134 175.646 174.700 -0.312 0.000 1.046 63 T CA 1.700 63.683 62.100 -0.196 0.000 1.139 63 T CB -0.605 68.272 68.868 0.015 0.000 0.871 63 T HN 0.024 nan 8.240 nan 0.000 0.454 64 D N 0.933 121.166 120.400 -0.279 0.000 2.234 64 D HA 0.116 4.756 4.640 0.001 0.000 0.205 64 D C 1.895 177.977 176.300 -0.364 0.000 0.962 64 D CA 0.180 54.016 54.000 -0.274 0.000 0.855 64 D CB -0.381 40.284 40.800 -0.224 0.000 0.951 64 D HN 0.309 nan 8.370 nan 0.000 0.500 65 L N 0.985 121.900 121.223 -0.513 0.000 2.056 65 L HA -0.111 4.229 4.340 0.001 0.000 0.207 65 L C 2.083 178.687 176.870 -0.443 0.000 1.078 65 L CA 1.194 55.727 54.840 -0.513 0.000 0.749 65 L CB -0.269 41.433 42.059 -0.595 0.000 0.901 65 L HN 0.061 nan 8.230 nan 0.000 0.433 66 V N -2.232 117.312 119.914 -0.616 0.000 2.951 66 V HA 0.434 4.554 4.120 0.001 0.000 0.255 66 V C 1.208 177.166 176.094 -0.228 0.000 1.088 66 V CA 0.266 62.276 62.300 -0.483 0.000 1.109 66 V CB -1.591 29.751 31.823 -0.801 0.000 0.724 66 V HN 0.708 nan 8.190 nan 0.000 0.471 67 G N 0.948 109.600 108.800 -0.246 0.000 2.781 67 G HA2 -0.106 3.855 3.960 0.001 0.000 0.683 67 G HA3 -0.106 3.855 3.960 0.001 0.000 0.683 67 G C -2.341 172.504 174.900 -0.092 0.000 1.390 67 G CA -0.449 44.565 45.100 -0.144 0.000 0.850 67 G HN 0.610 nan 8.290 nan 0.000 0.557 68 P HA 0.470 nan 4.420 nan 0.000 0.266 68 P C 0.861 178.151 177.300 -0.018 0.000 1.193 68 P CA 1.558 64.633 63.100 -0.042 0.000 0.770 68 P CB 0.822 32.496 31.700 -0.045 0.000 0.836 69 G N 0.398 109.201 108.800 0.006 0.000 2.331 69 G HA2 -0.083 3.877 3.960 0.001 0.000 0.402 69 G HA3 -0.083 3.877 3.960 0.001 0.000 0.402 69 G C 0.021 174.959 174.900 0.064 0.000 1.275 69 G CA -0.253 44.862 45.100 0.026 0.000 1.003 69 G HN 0.485 nan 8.290 nan 0.000 0.500 70 L N -0.170 121.100 121.223 0.079 0.000 2.042 70 L HA 0.089 4.429 4.340 0.001 0.000 0.210 70 L C 2.762 179.694 176.870 0.104 0.000 1.076 70 L CA 2.953 57.840 54.840 0.078 0.000 0.749 70 L CB -0.619 41.480 42.059 0.067 0.000 0.893 70 L HN 0.757 nan 8.230 nan 0.000 0.432 71 L N -0.536 120.777 121.223 0.149 0.000 1.994 71 L HA -0.146 4.195 4.340 0.001 0.000 0.208 71 L C 2.522 179.519 176.870 0.211 0.000 1.071 71 L CA 2.184 57.101 54.840 0.129 0.000 0.745 71 L CB -1.073 40.952 42.059 -0.056 0.000 0.892 71 L HN 0.262 nan 8.230 nan 0.000 0.431 72 A N -0.790 122.110 122.820 0.133 0.000 1.883 72 A HA -0.260 4.061 4.320 0.001 0.000 0.217 72 A C 2.164 179.865 177.584 0.196 0.000 1.186 72 A CA 1.974 54.103 52.037 0.153 0.000 0.624 72 A CB -0.781 18.219 19.000 -0.001 0.000 0.822 72 A HN 0.623 nan 8.150 nan 0.000 0.444 73 E N -0.651 119.620 120.200 0.118 0.000 2.110 73 E HA -0.150 4.200 4.350 0.001 0.000 0.193 73 E C 1.819 178.475 176.600 0.093 0.000 0.988 73 E CA 1.317 57.771 56.400 0.090 0.000 0.804 73 E CB -0.214 29.519 29.700 0.054 0.000 0.745 73 E HN 0.736 nan 8.360 nan 0.000 0.458 74 I N -0.201 120.427 120.570 0.097 0.000 2.364 74 I HA -0.156 4.014 4.170 0.001 0.000 0.241 74 I C 2.134 178.295 176.117 0.073 0.000 1.082 74 I CA 0.397 61.727 61.300 0.051 0.000 1.401 74 I CB 0.055 38.056 38.000 0.001 0.000 1.126 74 I HN -0.063 nan 8.210 nan 0.000 0.429 75 V N 1.243 121.240 119.914 0.139 0.000 2.626 75 V HA -0.151 3.969 4.120 0.001 0.000 0.252 75 V C 2.546 178.771 176.094 0.218 0.000 1.067 75 V CA 1.837 64.192 62.300 0.091 0.000 1.081 75 V CB -1.499 30.360 31.823 0.059 0.000 0.686 75 V HN 0.589 nan 8.190 nan 0.000 0.468 76 G N -0.252 108.763 108.800 0.359 0.000 2.450 76 G HA2 -0.252 3.709 3.960 0.001 0.000 0.220 76 G HA3 -0.252 3.709 3.960 0.001 0.000 0.220 76 G C 1.143 176.196 174.900 0.254 0.000 1.130 76 G CA 1.016 46.322 45.100 0.344 0.000 0.760 76 G HN 0.500 nan 8.290 nan 0.000 0.557 77 D N 0.237 120.733 120.400 0.160 0.000 2.340 77 D HA 0.072 4.713 4.640 0.001 0.000 0.220 77 D C 1.548 177.889 176.300 0.069 0.000 1.039 77 D CA -0.340 53.720 54.000 0.099 0.000 0.866 77 D CB -0.021 40.807 40.800 0.047 0.000 0.913 77 D HN 0.557 nan 8.370 nan 0.000 0.523 78 I N -1.360 119.245 120.570 0.058 0.000 2.813 78 I HA -0.007 4.163 4.170 0.001 0.000 0.287 78 I C 1.714 177.833 176.117 0.002 0.000 1.196 78 I CA -0.335 60.938 61.300 -0.046 0.000 1.421 78 I CB 1.059 38.945 38.000 -0.190 0.000 1.365 78 I HN -0.192 nan 8.210 nan 0.000 0.591 79 I N 4.081 124.637 120.570 -0.025 0.000 2.335 79 I HA -0.251 3.919 4.170 0.001 0.000 0.251 79 I C 2.100 178.286 176.117 0.115 0.000 1.129 79 I CA 1.571 62.888 61.300 0.029 0.000 1.402 79 I CB 0.040 38.023 38.000 -0.028 0.000 1.069 79 I HN 0.743 nan 8.210 nan 0.000 0.424 80 L N -0.516 120.711 121.223 0.008 0.000 2.265 80 L HA -0.190 4.150 4.340 0.001 0.000 0.215 80 L C 1.693 178.601 176.870 0.064 0.000 1.117 80 L CA 0.871 55.698 54.840 -0.022 0.000 0.782 80 L CB -0.664 41.271 42.059 -0.206 0.000 0.914 80 L HN 0.208 nan 8.230 nan 0.000 0.441 81 F N -0.586 119.390 119.950 0.043 0.000 2.727 81 F HA 0.162 4.689 4.527 0.000 0.000 0.302 81 F C 1.079 176.921 175.800 0.070 0.000 1.097 81 F CA -0.352 57.670 58.000 0.036 0.000 1.330 81 F CB -0.152 38.850 39.000 0.003 0.000 1.084 81 F HN 0.061 nan 8.300 nan 0.000 0.578 82 Q N 0.219 120.187 119.800 0.280 0.000 2.257 82 Q HA 0.326 4.666 4.340 0.001 0.000 0.262 82 Q C -0.320 175.790 176.000 0.183 0.000 0.997 82 Q CA -0.395 55.540 55.803 0.220 0.000 0.873 82 Q CB 2.027 30.892 28.738 0.212 0.000 1.312 82 Q HN 0.098 nan 8.270 nan 0.000 0.450 83 D N 0.279 120.756 120.400 0.128 0.000 2.592 83 D HA 0.246 4.887 4.640 0.001 0.000 0.259 83 D C -0.216 176.151 176.300 0.110 0.000 1.144 83 D CA -0.657 53.387 54.000 0.072 0.000 1.080 83 D CB 1.018 41.843 40.800 0.043 0.000 1.225 83 D HN 0.262 nan 8.370 nan 0.000 0.619 84 E N 1.173 121.419 120.200 0.076 0.000 2.415 84 E HA 0.076 4.427 4.350 0.001 0.000 0.262 84 E C -1.348 175.294 176.600 0.071 0.000 1.038 84 E CA -0.846 55.608 56.400 0.089 0.000 0.921 84 E CB 0.569 30.307 29.700 0.064 0.000 0.950 84 E HN 0.266 nan 8.360 nan 0.000 0.438 85 P HA 0.043 nan 4.420 nan 0.000 0.245 85 P C 0.342 177.696 177.300 0.090 0.000 1.203 85 P CA 0.239 63.384 63.100 0.076 0.000 0.792 85 P CB 0.511 32.244 31.700 0.054 0.000 0.997 86 D N -0.538 119.918 120.400 0.093 0.000 2.149 86 D HA -0.204 4.436 4.640 0.001 0.000 0.198 86 D C 1.840 178.202 176.300 0.104 0.000 0.990 86 D CA 1.052 55.105 54.000 0.088 0.000 0.839 86 D CB -0.553 40.300 40.800 0.087 0.000 0.948 86 D HN 0.359 nan 8.370 nan 0.000 0.460 87 H N 0.489 119.591 119.070 0.054 0.000 2.321 87 H HA -0.071 4.485 4.556 0.000 0.000 0.300 87 H C 2.080 177.441 175.328 0.055 0.000 1.087 87 H CA 1.883 57.966 56.048 0.057 0.000 1.319 87 H CB -0.226 29.572 29.762 0.059 0.000 1.379 87 H HN 0.159 nan 8.280 nan 0.000 0.501 88 G N 0.680 109.579 108.800 0.167 0.000 2.442 88 G HA2 -0.296 3.664 3.960 0.001 0.000 0.219 88 G HA3 -0.296 3.664 3.960 0.001 0.000 0.219 88 G C 2.017 176.939 174.900 0.036 0.000 1.141 88 G CA 0.713 45.874 45.100 0.101 0.000 0.763 88 G HN 0.376 nan 8.290 nan 0.000 0.554 89 R N -0.023 120.498 120.500 0.035 0.000 2.070 89 R HA 0.014 4.355 4.340 0.001 0.000 0.233 89 R C 2.597 178.903 176.300 0.009 0.000 1.137 89 R CA 1.364 57.479 56.100 0.026 0.000 0.945 89 R CB -0.399 29.920 30.300 0.032 0.000 0.845 89 R HN 0.398 nan 8.270 nan 0.000 0.430 90 L N 0.005 121.218 121.223 -0.018 0.000 2.046 90 L HA -0.125 4.216 4.340 0.001 0.000 0.208 90 L C 2.908 179.768 176.870 -0.017 0.000 1.077 90 L CA 1.502 56.327 54.840 -0.024 0.000 0.747 90 L CB -0.572 41.455 42.059 -0.054 0.000 0.896 90 L HN 0.263 nan 8.230 nan 0.000 0.432 91 R N 0.525 120.971 120.500 -0.090 0.000 2.120 91 R HA -0.131 4.209 4.340 0.001 0.000 0.234 91 R C 2.253 178.570 176.300 0.029 0.000 1.123 91 R CA 1.374 57.442 56.100 -0.053 0.000 0.975 91 R CB -0.386 29.829 30.300 -0.142 0.000 0.866 91 R HN 0.406 nan 8.270 nan 0.000 0.446 92 G N -0.222 108.595 108.800 0.028 0.000 2.422 92 G HA2 -0.164 3.797 3.960 0.001 0.000 0.218 92 G HA3 -0.164 3.797 3.960 0.001 0.000 0.218 92 G C 1.349 176.285 174.900 0.060 0.000 1.140 92 G CA 0.613 45.740 45.100 0.045 0.000 0.775 92 G HN 0.197 nan 8.290 nan 0.000 0.545 93 V N 0.930 120.882 119.914 0.063 0.000 2.244 93 V HA -0.164 3.957 4.120 0.001 0.000 0.244 93 V C 3.100 179.266 176.094 0.120 0.000 1.042 93 V CA 1.995 64.342 62.300 0.078 0.000 1.006 93 V CB -0.215 31.649 31.823 0.068 0.000 0.641 93 V HN 0.391 nan 8.190 nan 0.000 0.446 94 V N -1.341 118.680 119.914 0.179 0.000 3.052 94 V HA 0.227 4.348 4.120 0.001 0.000 0.254 94 V C 2.356 178.653 176.094 0.339 0.000 1.100 94 V CA 1.354 63.834 62.300 0.301 0.000 1.112 94 V CB -1.135 31.012 31.823 0.540 0.000 0.738 94 V HN 0.398 nan 8.190 nan 0.000 0.469 95 G N 1.710 110.652 108.800 0.235 0.000 2.574 95 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 95 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 95 G C -0.004 175.020 174.900 0.208 0.000 1.173 95 G CA 1.622 46.844 45.100 0.203 0.000 0.772 95 G HN 0.633 nan 8.290 nan 0.000 0.585 96 P HA 0.138 nan 4.420 nan 0.000 0.230 96 P C 1.604 178.930 177.300 0.043 0.000 1.158 96 P CA 1.248 64.392 63.100 0.073 0.000 0.769 96 P CB 0.020 31.748 31.700 0.046 0.000 0.807 97 A N -1.902 120.943 122.820 0.041 0.000 2.123 97 A HA 0.046 4.366 4.320 0.001 0.000 0.214 97 A C 1.360 178.792 177.584 -0.254 0.000 1.152 97 A CA 0.669 52.629 52.037 -0.127 0.000 0.728 97 A CB -1.183 17.690 19.000 -0.212 0.000 0.814 97 A HN 0.133 nan 8.150 nan 0.000 0.464 98 F N 0.742 120.664 119.950 -0.047 0.000 2.695 98 F HA 0.121 4.648 4.527 0.001 0.000 0.303 98 F C 1.402 177.159 175.800 -0.072 0.000 1.091 98 F CA 0.240 58.202 58.000 -0.063 0.000 1.300 98 F CB 0.268 39.217 39.000 -0.086 0.000 1.071 98 F HN 0.147 nan 8.300 nan 0.000 0.578 99 S N 0.498 116.228 115.700 0.051 0.000 2.568 99 S HA 0.080 4.551 4.470 0.001 0.000 0.282 99 S C -1.687 172.791 174.600 -0.202 0.000 1.338 99 S CA -1.035 57.132 58.200 -0.055 0.000 1.045 99 S CB 0.986 64.154 63.200 -0.054 0.000 0.873 99 S HN -0.088 nan 8.310 nan 0.000 0.516 100 P HA -0.128 nan 4.420 nan 0.000 0.216 100 P C 1.799 178.845 177.300 -0.424 0.000 1.150 100 P CA 1.455 64.037 63.100 -0.865 0.000 0.843 100 P CB -0.118 31.088 31.700 -0.822 0.000 0.787 101 S N -0.423 115.136 115.700 -0.234 0.000 2.348 101 S HA -0.184 4.287 4.470 0.001 0.000 0.221 101 S C 2.005 176.550 174.600 -0.091 0.000 1.033 101 S CA 1.547 59.671 58.200 -0.127 0.000 1.010 101 S CB -1.134 62.013 63.200 -0.088 0.000 0.891 101 S HN 0.102 nan 8.310 nan 0.000 0.442 102 A N 0.480 123.248 122.820 -0.087 0.000 2.125 102 A HA 0.191 4.511 4.320 0.001 0.000 0.219 102 A C 1.925 179.473 177.584 -0.060 0.000 1.156 102 A CA 0.978 52.975 52.037 -0.066 0.000 0.671 102 A CB -0.476 18.483 19.000 -0.067 0.000 0.794 102 A HN 0.604 nan 8.150 nan 0.000 0.459 103 L N -2.056 119.136 121.223 -0.052 0.000 2.640 103 L HA 0.171 4.512 4.340 0.001 0.000 0.230 103 L C 2.177 179.090 176.870 0.071 0.000 1.123 103 L CA -0.090 54.762 54.840 0.020 0.000 0.900 103 L CB -0.019 42.114 42.059 0.123 0.000 1.146 103 L HN 0.200 nan 8.230 nan 0.000 0.484 104 R N 0.891 121.410 120.500 0.032 0.000 2.152 104 R HA -0.147 4.193 4.340 0.001 0.000 0.232 104 R C 2.354 178.674 176.300 0.032 0.000 1.117 104 R CA 1.094 57.223 56.100 0.048 0.000 0.981 104 R CB -0.211 30.100 30.300 0.018 0.000 0.870 104 R HN 0.402 nan 8.270 nan 0.000 0.451 105 R N 0.142 120.651 120.500 0.013 0.000 2.170 105 R HA -0.152 4.188 4.340 0.001 0.000 0.242 105 R C 1.471 177.777 176.300 0.010 0.000 1.145 105 R CA 1.455 57.559 56.100 0.006 0.000 0.984 105 R CB -0.574 29.723 30.300 -0.005 0.000 0.869 105 R HN 0.262 nan 8.270 nan 0.000 0.455 106 L N 0.228 121.462 121.223 0.019 0.000 2.477 106 L HA 0.100 4.441 4.340 0.001 0.000 0.220 106 L C 1.962 178.839 176.870 0.012 0.000 1.106 106 L CA 0.338 55.186 54.840 0.013 0.000 0.851 106 L CB -0.127 41.937 42.059 0.009 0.000 0.994 106 L HN 0.163 nan 8.230 nan 0.000 0.462 107 E N 0.949 121.165 120.200 0.026 0.000 2.033 107 E HA -0.220 4.130 4.350 0.001 0.000 0.199 107 E C -0.639 175.960 176.600 -0.001 0.000 1.011 107 E CA 2.116 58.525 56.400 0.014 0.000 0.815 107 E CB -0.802 28.917 29.700 0.031 0.000 0.755 107 E HN 0.356 nan 8.360 nan 0.000 0.451 108 P HA -0.112 nan 4.420 nan 0.000 0.218 108 P C 1.366 178.661 177.300 -0.009 0.000 1.149 108 P CA 1.009 64.106 63.100 -0.004 0.000 0.817 108 P CB 0.066 31.766 31.700 -0.000 0.000 0.785 109 V N 0.349 120.259 119.914 -0.007 0.000 2.295 109 V HA -0.227 3.893 4.120 0.001 0.000 0.246 109 V C 2.674 178.754 176.094 -0.023 0.000 1.049 109 V CA 1.674 63.967 62.300 -0.011 0.000 1.024 109 V CB -1.014 30.806 31.823 -0.005 0.000 0.648 109 V HN -0.001 nan 8.190 nan 0.000 0.447 110 I N 0.231 120.785 120.570 -0.027 0.000 2.202 110 I HA -0.177 3.993 4.170 0.001 0.000 0.242 110 I C 2.663 178.753 176.117 -0.045 0.000 1.091 110 I CA 1.374 62.650 61.300 -0.041 0.000 1.368 110 I CB -0.592 37.382 38.000 -0.044 0.000 1.058 110 I HN 0.259 nan 8.210 nan 0.000 0.410 111 A N 0.917 123.715 122.820 -0.037 0.000 1.908 111 A HA -0.152 4.168 4.320 0.001 0.000 0.218 111 A C 2.432 179.994 177.584 -0.037 0.000 1.181 111 A CA 2.002 54.017 52.037 -0.037 0.000 0.627 111 A CB -1.509 17.474 19.000 -0.028 0.000 0.818 111 A HN 0.466 nan 8.150 nan 0.000 0.445 112 G N -1.170 107.612 108.800 -0.030 0.000 2.418 112 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 112 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 112 G C 1.745 176.622 174.900 -0.038 0.000 1.158 112 G CA 1.954 47.037 45.100 -0.028 0.000 0.771 112 G HN 0.642 nan 8.290 nan 0.000 0.545 113 T N -0.555 113.970 114.554 -0.048 0.000 2.995 113 T HA 0.007 4.358 4.350 0.001 0.000 0.269 113 T C 2.343 176.994 174.700 -0.082 0.000 1.091 113 T CA 1.381 63.440 62.100 -0.068 0.000 1.128 113 T CB -0.118 68.700 68.868 -0.084 0.000 0.891 113 T HN 0.003 nan 8.240 nan 0.000 0.492 114 V N 1.704 121.575 119.914 -0.072 0.000 2.358 114 V HA -0.106 4.015 4.120 0.001 0.000 0.246 114 V C 2.659 178.713 176.094 -0.066 0.000 1.047 114 V CA 2.031 64.286 62.300 -0.074 0.000 1.035 114 V CB -0.547 31.234 31.823 -0.069 0.000 0.658 114 V HN 0.540 nan 8.190 nan 0.000 0.452 115 D N 0.183 120.551 120.400 -0.054 0.000 2.084 115 D HA -0.178 4.462 4.640 0.001 0.000 0.194 115 D C 1.866 178.144 176.300 -0.037 0.000 0.990 115 D CA 1.666 55.640 54.000 -0.043 0.000 0.826 115 D CB -0.167 40.613 40.800 -0.033 0.000 0.971 115 D HN 0.432 nan 8.370 nan 0.000 0.453 116 D N 0.374 120.750 120.400 -0.039 0.000 2.178 116 D HA -0.110 4.530 4.640 0.001 0.000 0.201 116 D C 2.321 178.597 176.300 -0.039 0.000 0.980 116 D CA 0.403 54.383 54.000 -0.032 0.000 0.842 116 D CB -0.251 40.528 40.800 -0.034 0.000 0.948 116 D HN 0.293 nan 8.370 nan 0.000 0.472 117 L N -0.226 120.960 121.223 -0.062 0.000 2.131 117 L HA -0.087 4.254 4.340 0.001 0.000 0.206 117 L C 2.201 179.051 176.870 -0.034 0.000 1.087 117 L CA 0.212 55.011 54.840 -0.067 0.000 0.767 117 L CB -0.139 41.855 42.059 -0.107 0.000 0.917 117 L HN -0.005 nan 8.230 nan 0.000 0.441 118 L N -0.115 121.086 121.223 -0.037 0.000 2.141 118 L HA -0.165 4.175 4.340 0.001 0.000 0.209 118 L C 2.677 179.557 176.870 0.018 0.000 1.094 118 L CA 1.461 56.288 54.840 -0.023 0.000 0.763 118 L CB -0.774 41.246 42.059 -0.066 0.000 0.908 118 L HN 0.189 nan 8.230 nan 0.000 0.437 119 R N 0.431 120.936 120.500 0.008 0.000 2.115 119 R HA -0.186 4.154 4.340 0.001 0.000 0.239 119 R C -0.589 175.737 176.300 0.042 0.000 1.133 119 R CA 2.295 58.409 56.100 0.022 0.000 0.935 119 R CB -1.496 28.810 30.300 0.010 0.000 0.853 119 R HN 0.294 nan 8.270 nan 0.000 0.433 120 P HA -0.010 nan 4.420 nan 0.000 0.230 120 P C 0.391 177.730 177.300 0.064 0.000 1.158 120 P CA 1.417 64.544 63.100 0.044 0.000 0.769 120 P CB 0.156 31.879 31.700 0.037 0.000 0.807 121 A N -0.206 122.675 122.820 0.101 0.000 2.030 121 A HA 0.051 4.371 4.320 0.001 0.000 0.215 121 A C 2.267 179.993 177.584 0.237 0.000 1.164 121 A CA 0.335 52.476 52.037 0.172 0.000 0.697 121 A CB -1.160 17.992 19.000 0.252 0.000 0.827 121 A HN 0.075 nan 8.150 nan 0.000 0.457 122 L N -0.450 120.913 121.223 0.233 0.000 2.012 122 L HA -0.254 4.087 4.340 0.001 0.000 0.210 122 L C 3.048 180.006 176.870 0.148 0.000 1.073 122 L CA 1.442 56.453 54.840 0.285 0.000 0.748 122 L CB -0.572 41.586 42.059 0.165 0.000 0.891 122 L HN 0.435 nan 8.230 nan 0.000 0.431 123 A N -0.397 122.463 122.820 0.067 0.000 2.015 123 A HA -0.179 4.141 4.320 0.001 0.000 0.219 123 A C 2.364 179.924 177.584 -0.039 0.000 1.163 123 A CA 1.301 53.347 52.037 0.015 0.000 0.646 123 A CB -0.418 18.590 19.000 0.013 0.000 0.806 123 A HN 0.294 nan 8.150 nan 0.000 0.448 124 R N -1.465 119.000 120.500 -0.058 0.000 2.090 124 R HA 0.084 4.425 4.340 0.001 0.000 0.228 124 R C 1.480 177.619 176.300 -0.268 0.000 1.110 124 R CA 0.874 56.903 56.100 -0.119 0.000 0.973 124 R CB -0.270 29.979 30.300 -0.084 0.000 0.869 124 R HN 0.693 nan 8.270 nan 0.000 0.440 125 G N -0.637 107.867 108.800 -0.494 0.000 2.179 125 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 125 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 125 G C -0.197 174.009 174.900 -1.158 0.000 1.010 125 G CA 0.352 44.778 45.100 -1.124 0.000 0.736 125 G HN 0.640 nan 8.290 nan 0.000 0.513 126 A N -1.064 121.350 122.820 -0.676 0.000 2.587 126 A HA 1.001 5.321 4.320 0.001 0.000 0.293 126 A C -0.586 176.999 177.584 0.002 0.000 1.087 126 A CA 0.270 52.148 52.037 -0.265 0.000 0.692 126 A CB 1.938 20.843 19.000 -0.158 0.000 1.291 126 A HN 1.575 nan 8.150 nan 0.000 0.407 127 M N 1.223 120.881 119.600 0.097 0.000 2.484 127 M HA 0.256 4.736 4.480 0.001 0.000 0.292 127 M C -2.395 173.954 176.300 0.082 0.000 1.123 127 M CA -0.483 54.890 55.300 0.121 0.000 0.910 127 M CB 1.941 34.669 32.600 0.215 0.000 1.782 127 M HN 0.811 nan 8.290 nan 0.000 0.512 128 D N 3.368 123.802 120.400 0.055 0.000 2.380 128 D HA 0.258 4.899 4.640 0.001 0.000 0.230 128 D C 0.763 177.092 176.300 0.047 0.000 1.154 128 D CA -0.025 54.000 54.000 0.041 0.000 0.859 128 D CB 1.589 42.405 40.800 0.027 0.000 1.045 128 D HN 0.484 nan 8.370 nan 0.000 0.495 129 V N 4.092 124.033 119.914 0.045 0.000 2.332 129 V HA -0.243 3.877 4.120 0.001 0.000 0.248 129 V C 2.407 178.534 176.094 0.055 0.000 1.055 129 V CA 1.213 63.536 62.300 0.038 0.000 1.038 129 V CB -0.221 31.616 31.823 0.024 0.000 0.651 129 V HN 0.512 nan 8.190 nan 0.000 0.450 130 V N 0.154 120.112 119.914 0.074 0.000 2.220 130 V HA -0.285 3.836 4.120 0.001 0.000 0.246 130 V C 2.282 178.485 176.094 0.182 0.000 1.049 130 V CA 2.431 64.822 62.300 0.152 0.000 1.003 130 V CB -0.768 31.129 31.823 0.122 0.000 0.634 130 V HN 0.511 nan 8.190 nan 0.000 0.444 131 D N -0.419 120.030 120.400 0.082 0.000 2.117 131 D HA -0.126 4.515 4.640 0.001 0.000 0.197 131 D C 2.224 178.570 176.300 0.077 0.000 0.987 131 D CA 1.386 55.422 54.000 0.060 0.000 0.829 131 D CB -0.066 40.753 40.800 0.032 0.000 0.961 131 D HN 0.591 nan 8.370 nan 0.000 0.460 132 E N -0.963 119.268 120.200 0.052 0.000 2.447 132 E HA 0.156 4.507 4.350 0.001 0.000 0.204 132 E C 1.594 178.181 176.600 -0.022 0.000 0.977 132 E CA -0.107 56.306 56.400 0.022 0.000 0.950 132 E CB 1.119 30.840 29.700 0.035 0.000 0.975 132 E HN 0.160 nan 8.360 nan 0.000 0.496 133 L N -0.242 120.976 121.223 -0.009 0.000 2.738 133 L HA 0.293 4.633 4.340 0.001 0.000 0.175 133 L C 2.169 179.011 176.870 -0.047 0.000 1.125 133 L CA 0.853 55.667 54.840 -0.045 0.000 0.857 133 L CB -0.422 41.617 42.059 -0.033 0.000 1.300 133 L HN 0.064 nan 8.230 nan 0.000 0.499 134 A N 0.131 122.953 122.820 0.002 0.000 1.849 134 A HA -0.302 4.019 4.320 0.001 0.000 0.217 134 A C 1.912 179.462 177.584 -0.057 0.000 1.202 134 A CA 2.102 54.122 52.037 -0.029 0.000 0.629 134 A CB -1.283 17.718 19.000 0.002 0.000 0.834 134 A HN 0.534 nan 8.150 nan 0.000 0.447 135 Y N 0.199 120.486 120.300 -0.021 0.000 2.114 135 Y HA -0.089 4.462 4.550 0.001 0.000 0.284 135 Y C -0.075 175.793 175.900 -0.052 0.000 1.143 135 Y CA 2.215 60.343 58.100 0.047 0.000 1.135 135 Y CB -1.509 37.031 38.460 0.132 0.000 0.980 135 Y HN 0.299 nan 8.280 nan 0.000 0.499 136 P HA -0.188 nan 4.420 nan 0.000 0.215 136 P C 1.785 178.834 177.300 -0.419 0.000 1.153 136 P CA 1.258 63.961 63.100 -0.662 0.000 0.853 136 P CB -0.111 30.984 31.700 -1.009 0.000 0.788 137 L N -0.011 121.058 121.223 -0.256 0.000 1.989 137 L HA -0.141 4.200 4.340 0.001 0.000 0.211 137 L C 2.250 179.049 176.870 -0.119 0.000 1.071 137 L CA 2.376 57.108 54.840 -0.179 0.000 0.749 137 L CB -1.590 40.390 42.059 -0.132 0.000 0.890 137 L HN -0.097 nan 8.230 nan 0.000 0.431 138 A N -0.654 122.110 122.820 -0.094 0.000 1.933 138 A HA -0.152 4.168 4.320 0.001 0.000 0.218 138 A C 2.284 179.882 177.584 0.022 0.000 1.175 138 A CA 2.036 54.043 52.037 -0.049 0.000 0.628 138 A CB -0.901 18.041 19.000 -0.098 0.000 0.814 138 A HN 0.534 nan 8.150 nan 0.000 0.444 139 L N -1.257 119.985 121.223 0.032 0.000 2.072 139 L HA -0.134 4.206 4.340 0.001 0.000 0.205 139 L C 2.865 179.778 176.870 0.072 0.000 1.079 139 L CA 1.265 56.143 54.840 0.063 0.000 0.752 139 L CB -0.380 41.748 42.059 0.114 0.000 0.906 139 L HN 0.324 nan 8.230 nan 0.000 0.436 140 R N -0.257 120.237 120.500 -0.010 0.000 2.081 140 R HA -0.158 4.183 4.340 0.001 0.000 0.235 140 R C 2.400 178.709 176.300 0.014 0.000 1.131 140 R CA 1.344 57.441 56.100 -0.006 0.000 0.960 140 R CB -0.545 29.686 30.300 -0.115 0.000 0.856 140 R HN 0.364 nan 8.270 nan 0.000 0.436 141 A N 0.561 123.377 122.820 -0.007 0.000 1.858 141 A HA -0.148 4.173 4.320 0.001 0.000 0.216 141 A C 2.292 179.894 177.584 0.031 0.000 1.190 141 A CA 1.630 53.668 52.037 0.001 0.000 0.617 141 A CB -0.823 18.167 19.000 -0.017 0.000 0.827 141 A HN 0.221 nan 8.150 nan 0.000 0.443 142 V N -0.474 119.477 119.914 0.062 0.000 2.515 142 V HA -0.148 3.972 4.120 0.001 0.000 0.250 142 V C 2.312 178.485 176.094 0.132 0.000 1.058 142 V CA 1.804 64.166 62.300 0.103 0.000 1.064 142 V CB -0.497 31.420 31.823 0.157 0.000 0.675 142 V HN 0.433 nan 8.190 nan 0.000 0.461 143 L N 0.988 122.293 121.223 0.136 0.000 2.017 143 L HA 0.016 4.357 4.340 0.001 0.000 0.208 143 L C 2.678 179.615 176.870 0.111 0.000 1.073 143 L CA 2.307 57.241 54.840 0.156 0.000 0.745 143 L CB -1.901 40.262 42.059 0.173 0.000 0.894 143 L HN 0.385 nan 8.230 nan 0.000 0.432 144 G N -0.532 108.312 108.800 0.073 0.000 2.476 144 G HA2 -0.313 3.648 3.960 0.001 0.000 0.218 144 G HA3 -0.313 3.648 3.960 0.001 0.000 0.218 144 G C 1.702 176.613 174.900 0.019 0.000 1.164 144 G CA 1.060 46.185 45.100 0.041 0.000 0.768 144 G HN 0.385 nan 8.290 nan 0.000 0.560 145 L N 0.313 121.537 121.223 0.002 0.000 2.013 145 L HA -0.024 4.317 4.340 0.001 0.000 0.212 145 L C 2.621 179.474 176.870 -0.028 0.000 1.073 145 L CA 1.691 56.493 54.840 -0.062 0.000 0.753 145 L CB -0.445 41.543 42.059 -0.118 0.000 0.890 145 L HN 0.221 nan 8.230 nan 0.000 0.432 146 L N -0.496 120.760 121.223 0.056 0.000 2.217 146 L HA 0.098 4.438 4.340 0.001 0.000 0.211 146 L C 1.674 178.586 176.870 0.070 0.000 1.107 146 L CA 0.815 55.714 54.840 0.098 0.000 0.783 146 L CB -0.603 41.562 42.059 0.178 0.000 0.919 146 L HN 0.645 nan 8.230 nan 0.000 0.442 147 G N -0.138 108.698 108.800 0.061 0.000 2.131 147 G HA2 -0.239 3.721 3.960 0.001 0.000 0.223 147 G HA3 -0.239 3.721 3.960 0.001 0.000 0.223 147 G C 0.079 175.020 174.900 0.069 0.000 0.990 147 G CA -0.284 44.847 45.100 0.050 0.000 0.671 147 G HN 0.165 nan 8.290 nan 0.000 0.521 148 L N 0.560 121.848 121.223 0.108 0.000 2.421 148 L HA 0.478 4.818 4.340 0.001 0.000 0.263 148 L C -1.670 175.287 176.870 0.145 0.000 1.122 148 L CA -2.266 52.659 54.840 0.142 0.000 0.804 148 L CB 0.749 42.954 42.059 0.243 0.000 1.150 148 L HN -0.128 nan 8.230 nan 0.000 0.457 149 P HA 0.012 nan 4.420 nan 0.000 0.265 149 P C -0.024 177.376 177.300 0.167 0.000 1.222 149 P CA 0.017 63.202 63.100 0.141 0.000 0.767 149 P CB 0.943 32.727 31.700 0.140 0.000 0.801 150 A N 4.561 127.467 122.820 0.145 0.000 2.070 150 A HA -0.122 4.199 4.320 0.001 0.000 0.220 150 A C 2.045 179.791 177.584 0.270 0.000 1.159 150 A CA 1.740 53.879 52.037 0.171 0.000 0.656 150 A CB -1.130 17.935 19.000 0.108 0.000 0.800 150 A HN 0.524 nan 8.150 nan 0.000 0.453 151 A N -0.282 122.668 122.820 0.217 0.000 2.121 151 A HA -0.086 4.234 4.320 0.001 0.000 0.218 151 A C 1.320 178.951 177.584 0.077 0.000 1.154 151 A CA 1.423 53.593 52.037 0.220 0.000 0.679 151 A CB -0.315 18.758 19.000 0.121 0.000 0.795 151 A HN 0.414 nan 8.150 nan 0.000 0.458 152 D N -0.336 120.105 120.400 0.068 0.000 2.349 152 D HA -0.085 4.556 4.640 0.001 0.000 0.224 152 D C 1.657 177.834 176.300 -0.205 0.000 1.029 152 D CA 0.310 54.253 54.000 -0.095 0.000 0.879 152 D CB -0.430 40.395 40.800 0.043 0.000 0.906 152 D HN 0.894 nan 8.370 nan 0.000 0.528 153 W N 1.151 122.390 121.300 -0.101 0.000 2.308 153 W HA -0.176 4.484 4.660 0.001 0.000 0.301 153 W C 1.539 177.942 176.519 -0.194 0.000 1.220 153 W CA 1.277 58.550 57.345 -0.120 0.000 1.240 153 W CB -1.477 27.944 29.460 -0.066 0.000 1.142 153 W HN -0.036 nan 8.180 nan 0.000 0.521 154 G N 1.158 109.282 108.800 -1.126 0.000 2.404 154 G HA2 -0.083 3.878 3.960 0.001 0.000 0.214 154 G HA3 -0.083 3.878 3.960 0.001 0.000 0.214 154 G C 1.888 176.355 174.900 -0.721 0.000 1.189 154 G CA 2.111 46.553 45.100 -1.097 0.000 0.789 154 G HN 0.414 nan 8.290 nan 0.000 0.533 155 A N 0.086 122.430 122.820 -0.794 0.000 1.902 155 A HA 0.059 4.380 4.320 0.001 0.000 0.217 155 A C 2.579 179.408 177.584 -1.259 0.000 1.181 155 A CA 1.949 53.369 52.037 -1.028 0.000 0.623 155 A CB -0.658 17.699 19.000 -1.070 0.000 0.818 155 A HN 0.266 nan 8.150 nan 0.000 0.443 156 V N -0.270 119.104 119.914 -0.900 0.000 2.453 156 V HA -0.101 4.019 4.120 0.001 0.000 0.247 156 V C 2.777 178.633 176.094 -0.397 0.000 1.048 156 V CA 1.678 63.584 62.300 -0.657 0.000 1.049 156 V CB -1.263 30.351 31.823 -0.349 0.000 0.672 156 V HN 0.613 nan 8.190 nan 0.000 0.457 157 G N 0.165 108.773 108.800 -0.320 0.000 2.422 157 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 157 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 157 G C 1.673 176.514 174.900 -0.098 0.000 1.146 157 G CA 1.046 46.003 45.100 -0.239 0.000 0.769 157 G HN 0.418 nan 8.290 nan 0.000 0.547 158 R N -0.202 120.158 120.500 -0.234 0.000 2.062 158 R HA -0.042 4.299 4.340 0.001 0.000 0.231 158 R C 2.256 178.529 176.300 -0.046 0.000 1.136 158 R CA 1.331 57.334 56.100 -0.162 0.000 0.948 158 R CB -0.862 29.254 30.300 -0.307 0.000 0.845 158 R HN 0.445 nan 8.270 nan 0.000 0.430 159 W N 0.914 122.071 121.300 -0.238 0.000 2.318 159 W HA -0.201 4.460 4.660 0.001 0.000 0.313 159 W C 2.556 179.050 176.519 -0.041 0.000 1.221 159 W CA 1.877 59.065 57.345 -0.263 0.000 1.266 159 W CB -1.593 27.413 29.460 -0.756 0.000 1.150 159 W HN 0.410 nan 8.180 nan 0.000 0.496 160 S N 1.295 117.142 115.700 0.245 0.000 2.383 160 S HA -0.246 4.224 4.470 0.001 0.000 0.227 160 S C 1.874 176.726 174.600 0.420 0.000 1.026 160 S CA 1.636 60.129 58.200 0.488 0.000 0.981 160 S CB -0.477 63.095 63.200 0.620 0.000 0.818 160 S HN 0.309 nan 8.310 nan 0.000 0.472 161 R N 2.014 122.764 120.500 0.417 0.000 2.081 161 R HA -0.004 4.336 4.340 0.001 0.000 0.235 161 R C 1.532 177.952 176.300 0.201 0.000 1.131 161 R CA 2.009 58.346 56.100 0.396 0.000 0.960 161 R CB -1.263 29.259 30.300 0.370 0.000 0.856 161 R HN 0.274 nan 8.270 nan 0.000 0.436 162 D N 0.271 120.774 120.400 0.172 0.000 2.117 162 D HA -0.094 4.547 4.640 0.001 0.000 0.197 162 D C 1.987 178.341 176.300 0.090 0.000 0.987 162 D CA 1.611 55.690 54.000 0.131 0.000 0.829 162 D CB -0.070 40.819 40.800 0.149 0.000 0.961 162 D HN 0.162 nan 8.370 nan 0.000 0.460 163 V N 0.776 120.748 119.914 0.097 0.000 2.323 163 V HA -0.099 4.021 4.120 0.001 0.000 0.244 163 V C 2.558 178.564 176.094 -0.148 0.000 1.041 163 V CA 1.918 64.237 62.300 0.033 0.000 1.025 163 V CB -0.919 30.971 31.823 0.112 0.000 0.656 163 V HN 0.218 nan 8.190 nan 0.000 0.451 164 G N -0.092 108.452 108.800 -0.426 0.000 2.422 164 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 164 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 164 G C 1.663 176.281 174.900 -0.470 0.000 1.146 164 G CA 0.447 44.861 45.100 -1.142 0.000 0.769 164 G HN 0.436 nan 8.290 nan 0.000 0.547 165 R N -0.360 120.070 120.500 -0.117 0.000 2.357 165 R HA 0.034 4.375 4.340 0.001 0.000 0.202 165 R C 2.145 178.491 176.300 0.076 0.000 1.047 165 R CA 0.851 56.986 56.100 0.058 0.000 1.034 165 R CB -0.170 30.200 30.300 0.116 0.000 0.875 165 R HN 0.223 nan 8.270 nan 0.000 0.473 166 T N 0.333 114.927 114.554 0.068 0.000 3.088 166 T HA 0.128 4.478 4.350 0.001 0.000 0.259 166 T C 1.317 176.260 174.700 0.404 0.000 1.122 166 T CA 0.441 62.653 62.100 0.186 0.000 1.095 166 T CB 0.190 69.158 68.868 0.167 0.000 0.930 166 T HN 0.118 nan 8.240 nan 0.000 0.508 167 L N 0.172 121.531 121.223 0.226 0.000 2.567 167 L HA 0.283 4.623 4.340 0.001 0.000 0.225 167 L C 0.799 177.785 176.870 0.192 0.000 1.119 167 L CA 0.140 55.089 54.840 0.182 0.000 0.871 167 L CB 0.111 42.061 42.059 -0.182 0.000 1.036 167 L HN 0.033 nan 8.230 nan 0.000 0.459 168 D N 1.048 121.544 120.400 0.159 0.000 2.336 168 D HA 0.048 4.689 4.640 0.001 0.000 0.249 168 D C 0.990 177.378 176.300 0.146 0.000 1.213 168 D CA 0.006 54.080 54.000 0.123 0.000 0.870 168 D CB 0.938 41.799 40.800 0.102 0.000 1.076 168 D HN 0.120 nan 8.370 nan 0.000 0.483 169 R N 2.061 122.645 120.500 0.140 0.000 2.139 169 R HA -0.114 4.226 4.340 0.001 0.000 0.243 169 R C 1.302 177.661 176.300 0.098 0.000 1.145 169 R CA 0.810 56.997 56.100 0.144 0.000 0.976 169 R CB -0.047 30.312 30.300 0.099 0.000 0.866 169 R HN 0.292 nan 8.270 nan 0.000 0.449 170 G N 0.586 109.428 108.800 0.070 0.000 2.741 170 G HA2 0.416 4.377 3.960 0.001 0.000 0.301 170 G HA3 0.416 4.377 3.960 0.001 0.000 0.301 170 G C -0.496 174.445 174.900 0.069 0.000 0.834 170 G CA -0.176 44.957 45.100 0.055 0.000 1.683 170 G HN 0.263 nan 8.290 nan 0.000 0.506 171 A N 2.078 124.942 122.820 0.073 0.000 2.269 171 A HA 0.913 5.234 4.320 0.001 0.000 0.327 171 A C 0.291 177.908 177.584 0.054 0.000 1.112 171 A CA -0.517 51.564 52.037 0.074 0.000 0.865 171 A CB 1.540 20.590 19.000 0.082 0.000 1.227 171 A HN 0.568 nan 8.150 nan 0.000 0.498 172 S N -1.134 114.598 115.700 0.053 0.000 2.568 172 S HA 0.557 5.028 4.470 0.001 0.000 0.293 172 S C 1.116 175.741 174.600 0.042 0.000 1.089 172 S CA 0.028 58.254 58.200 0.043 0.000 0.945 172 S CB 1.788 65.015 63.200 0.044 0.000 1.077 172 S HN 1.289 nan 8.310 nan 0.000 0.485 173 A N 1.413 124.253 122.820 0.034 0.000 1.978 173 A HA -0.128 4.193 4.320 0.001 0.000 0.220 173 A C 1.680 179.290 177.584 0.044 0.000 1.170 173 A CA 1.807 53.865 52.037 0.034 0.000 0.636 173 A CB -0.602 18.412 19.000 0.023 0.000 0.810 173 A HN 0.801 nan 8.150 nan 0.000 0.448 174 E N 0.322 120.547 120.200 0.042 0.000 2.047 174 E HA -0.119 4.232 4.350 0.001 0.000 0.191 174 E C 1.630 178.264 176.600 0.057 0.000 0.987 174 E CA 1.226 57.653 56.400 0.046 0.000 0.799 174 E CB -0.220 29.504 29.700 0.039 0.000 0.752 174 E HN 0.523 nan 8.360 nan 0.000 0.449 175 D N -0.070 120.365 120.400 0.058 0.000 2.116 175 D HA -0.174 4.467 4.640 0.001 0.000 0.193 175 D C 1.798 178.138 176.300 0.066 0.000 0.998 175 D CA 1.073 55.113 54.000 0.066 0.000 0.836 175 D CB -0.114 40.727 40.800 0.069 0.000 0.951 175 D HN 0.109 nan 8.370 nan 0.000 0.449 176 M N 0.310 119.950 119.600 0.066 0.000 2.065 176 M HA -0.118 4.363 4.480 0.001 0.000 0.259 176 M C 2.149 178.538 176.300 0.148 0.000 1.069 176 M CA 1.127 56.473 55.300 0.077 0.000 1.110 176 M CB -1.114 31.540 32.600 0.091 0.000 1.328 176 M HN 0.022 nan 8.290 nan 0.000 0.405 177 R N 0.365 120.946 120.500 0.135 0.000 2.091 177 R HA -0.135 4.206 4.340 0.001 0.000 0.238 177 R C 2.235 178.611 176.300 0.128 0.000 1.136 177 R CA 1.548 57.730 56.100 0.136 0.000 0.959 177 R CB -0.287 30.060 30.300 0.078 0.000 0.856 177 R HN 0.349 nan 8.270 nan 0.000 0.437 178 R N -0.741 119.818 120.500 0.099 0.000 2.092 178 R HA -0.073 4.268 4.340 0.001 0.000 0.231 178 R C 2.307 178.668 176.300 0.102 0.000 1.119 178 R CA 1.283 57.440 56.100 0.096 0.000 0.970 178 R CB -0.430 29.920 30.300 0.083 0.000 0.864 178 R HN 0.409 nan 8.270 nan 0.000 0.440 179 G N -0.451 108.394 108.800 0.075 0.000 2.414 179 G HA2 -0.268 3.692 3.960 0.001 0.000 0.215 179 G HA3 -0.268 3.692 3.960 0.001 0.000 0.215 179 G C 0.899 175.811 174.900 0.020 0.000 1.188 179 G CA 0.925 46.046 45.100 0.034 0.000 0.783 179 G HN 0.386 nan 8.290 nan 0.000 0.537 180 H N 0.661 119.769 119.070 0.063 0.000 2.353 180 H HA -0.006 4.550 4.556 0.001 0.000 0.298 180 H C 2.895 178.245 175.328 0.036 0.000 1.103 180 H CA 1.418 57.490 56.048 0.041 0.000 1.293 180 H CB 0.041 29.814 29.762 0.018 0.000 1.372 180 H HN 0.422 nan 8.280 nan 0.000 0.501 181 A N 0.547 123.466 122.820 0.166 0.000 1.930 181 A HA -0.076 4.244 4.320 0.001 0.000 0.217 181 A C 2.448 180.080 177.584 0.079 0.000 1.175 181 A CA 1.464 53.564 52.037 0.106 0.000 0.627 181 A CB -0.786 18.273 19.000 0.099 0.000 0.815 181 A HN 0.485 nan 8.150 nan 0.000 0.443 182 A N -0.755 122.124 122.820 0.098 0.000 1.975 182 A HA 0.114 4.434 4.320 0.001 0.000 0.215 182 A C 1.985 179.562 177.584 -0.011 0.000 1.170 182 A CA 1.255 53.342 52.037 0.083 0.000 0.656 182 A CB -0.439 18.694 19.000 0.220 0.000 0.821 182 A HN 0.483 nan 8.150 nan 0.000 0.449 183 I N 0.180 120.784 120.570 0.057 0.000 2.286 183 I HA -0.166 4.004 4.170 0.001 0.000 0.248 183 I C 2.544 178.651 176.117 -0.016 0.000 1.115 183 I CA 1.143 62.474 61.300 0.052 0.000 1.392 183 I CB -0.475 37.557 38.000 0.054 0.000 1.065 183 I HN 0.286 nan 8.210 nan 0.000 0.418 184 A N -0.210 122.598 122.820 -0.021 0.000 1.858 184 A HA -0.248 4.072 4.320 0.001 0.000 0.216 184 A C 2.273 179.780 177.584 -0.128 0.000 1.190 184 A CA 2.033 54.044 52.037 -0.044 0.000 0.617 184 A CB -0.831 18.164 19.000 -0.008 0.000 0.827 184 A HN 0.546 nan 8.150 nan 0.000 0.443 185 E N -1.303 118.756 120.200 -0.236 0.000 2.047 185 E HA -0.126 4.225 4.350 0.001 0.000 0.191 185 E C 1.836 177.940 176.600 -0.827 0.000 0.987 185 E CA 0.996 57.123 56.400 -0.456 0.000 0.799 185 E CB -0.287 29.163 29.700 -0.415 0.000 0.752 185 E HN 0.707 nan 8.360 nan 0.000 0.449 186 F N 0.966 120.230 119.950 -1.142 0.000 2.091 186 F HA -0.304 4.224 4.527 0.001 0.000 0.299 186 F C 2.344 177.944 175.800 -0.333 0.000 1.103 186 F CA 0.796 58.284 58.000 -0.852 0.000 1.228 186 F CB 0.032 38.786 39.000 -0.410 0.000 0.984 186 F HN 0.064 nan 8.300 nan 0.000 0.477 187 A N -0.211 122.584 122.820 -0.040 0.000 1.902 187 A HA -0.231 4.090 4.320 0.001 0.000 0.217 187 A C 1.882 179.451 177.584 -0.023 0.000 1.181 187 A CA 1.935 53.940 52.037 -0.054 0.000 0.623 187 A CB -0.939 18.023 19.000 -0.064 0.000 0.818 187 A HN 0.368 nan 8.150 nan 0.000 0.443 188 D N -1.475 118.900 120.400 -0.042 0.000 2.106 188 D HA -0.205 4.436 4.640 0.001 0.000 0.191 188 D C 1.685 178.012 176.300 0.044 0.000 0.997 188 D CA 1.798 55.790 54.000 -0.013 0.000 0.834 188 D CB -0.481 40.305 40.800 -0.024 0.000 0.956 188 D HN 0.562 nan 8.370 nan 0.000 0.448 189 Y N 1.645 121.899 120.300 -0.076 0.000 2.081 189 Y HA -0.291 4.260 4.550 0.001 0.000 0.280 189 Y C 2.340 178.291 175.900 0.086 0.000 1.163 189 Y CA 1.499 59.626 58.100 0.044 0.000 1.135 189 Y CB -0.526 37.987 38.460 0.088 0.000 0.970 189 Y HN -0.178 nan 8.280 nan 0.000 0.498 190 V N 0.644 120.644 119.914 0.144 0.000 2.343 190 V HA -0.256 3.864 4.120 0.001 0.000 0.247 190 V C 2.311 178.365 176.094 -0.067 0.000 1.051 190 V CA 2.149 64.458 62.300 0.015 0.000 1.036 190 V CB -0.634 31.206 31.823 0.028 0.000 0.654 190 V HN 0.403 nan 8.190 nan 0.000 0.451 191 E N 0.333 120.502 120.200 -0.050 0.000 2.110 191 E HA -0.204 4.147 4.350 0.001 0.000 0.193 191 E C 2.375 178.935 176.600 -0.066 0.000 0.988 191 E CA 1.117 57.481 56.400 -0.060 0.000 0.804 191 E CB -0.273 29.401 29.700 -0.045 0.000 0.745 191 E HN 0.586 nan 8.360 nan 0.000 0.458 192 R N 0.315 120.768 120.500 -0.078 0.000 2.115 192 R HA 0.029 4.370 4.340 0.001 0.000 0.226 192 R C 2.312 178.543 176.300 -0.116 0.000 1.100 192 R CA 0.961 57.011 56.100 -0.083 0.000 0.980 192 R CB -0.179 30.079 30.300 -0.070 0.000 0.875 192 R HN 0.087 nan 8.270 nan 0.000 0.445 193 A N 1.158 123.869 122.820 -0.181 0.000 1.897 193 A HA -0.074 4.246 4.320 0.001 0.000 0.215 193 A C 2.125 179.658 177.584 -0.084 0.000 1.181 193 A CA 0.909 52.850 52.037 -0.160 0.000 0.620 193 A CB -0.389 18.483 19.000 -0.215 0.000 0.821 193 A HN 0.146 nan 8.150 nan 0.000 0.443 194 L N -0.722 120.456 121.223 -0.076 0.000 2.046 194 L HA -0.194 4.147 4.340 0.001 0.000 0.208 194 L C 3.110 179.957 176.870 -0.039 0.000 1.077 194 L CA 1.089 55.896 54.840 -0.054 0.000 0.747 194 L CB -0.535 41.482 42.059 -0.070 0.000 0.896 194 L HN 0.439 nan 8.230 nan 0.000 0.432 195 A N -0.082 122.713 122.820 -0.042 0.000 1.933 195 A HA -0.229 4.091 4.320 0.001 0.000 0.218 195 A C 2.366 179.938 177.584 -0.020 0.000 1.175 195 A CA 1.559 53.581 52.037 -0.026 0.000 0.628 195 A CB -0.501 18.484 19.000 -0.025 0.000 0.814 195 A HN 0.302 nan 8.150 nan 0.000 0.444 196 R N -1.054 119.429 120.500 -0.028 0.000 2.096 196 R HA -0.068 4.273 4.340 0.001 0.000 0.235 196 R C 2.377 178.670 176.300 -0.012 0.000 1.127 196 R CA 1.587 57.675 56.100 -0.020 0.000 0.968 196 R CB -0.172 30.111 30.300 -0.028 0.000 0.861 196 R HN 0.470 nan 8.270 nan 0.000 0.440 197 R N -0.648 119.843 120.500 -0.014 0.000 2.153 197 R HA -0.028 4.312 4.340 0.001 0.000 0.218 197 R C 2.128 178.429 176.300 0.002 0.000 1.072 197 R CA 0.787 56.885 56.100 -0.004 0.000 0.990 197 R CB -0.031 30.267 30.300 -0.003 0.000 0.889 197 R HN -0.041 nan 8.270 nan 0.000 0.452 198 R N 0.614 121.115 120.500 0.001 0.000 2.120 198 R HA -0.071 4.270 4.340 0.001 0.000 0.234 198 R C 1.430 177.734 176.300 0.007 0.000 1.123 198 R CA 1.621 57.725 56.100 0.007 0.000 0.975 198 R CB 0.148 30.452 30.300 0.006 0.000 0.866 198 R HN 0.059 nan 8.270 nan 0.000 0.446 199 R N -1.503 118.999 120.500 0.003 0.000 2.279 199 R HA 0.196 4.537 4.340 0.001 0.000 0.195 199 R C 1.440 177.742 176.300 0.004 0.000 0.905 199 R CA 0.786 56.888 56.100 0.004 0.000 1.044 199 R CB 0.423 30.725 30.300 0.002 0.000 1.056 199 R HN 0.220 nan 8.270 nan 0.000 0.535 200 E N -0.460 119.742 120.200 0.003 0.000 2.364 200 E HA 0.264 4.615 4.350 0.001 0.000 0.203 200 E C 0.487 177.090 176.600 0.005 0.000 0.888 200 E CA 0.317 56.719 56.400 0.004 0.000 0.989 200 E CB 1.082 30.784 29.700 0.003 0.000 0.985 200 E HN 0.276 nan 8.360 nan 0.000 0.499 201 G N 0.092 108.896 108.800 0.005 0.000 2.466 201 G HA2 0.269 4.230 3.960 0.001 0.000 0.316 201 G HA3 0.269 4.230 3.960 0.001 0.000 0.316 201 G C -0.169 174.735 174.900 0.007 0.000 1.270 201 G CA -0.673 44.431 45.100 0.007 0.000 0.982 201 G HN 0.674 nan 8.290 nan 0.000 0.506 202 G N -1.559 107.245 108.800 0.008 0.000 2.368 202 G HA2 0.593 4.553 3.960 0.001 0.000 0.303 202 G HA3 0.593 4.553 3.960 0.001 0.000 0.303 202 G C -0.255 174.649 174.900 0.008 0.000 1.590 202 G CA 0.725 45.830 45.100 0.008 0.000 0.938 202 G HN 1.105 nan 8.290 nan 0.000 0.675 203 E N -0.470 119.734 120.200 0.006 0.000 2.630 203 E HA 0.127 4.477 4.350 0.001 0.000 0.218 203 E C 0.293 176.893 176.600 -0.001 0.000 0.977 203 E CA 0.216 56.617 56.400 0.003 0.000 1.038 203 E CB 0.335 30.035 29.700 0.000 0.000 1.051 203 E HN 0.664 nan 8.360 nan 0.000 0.487 204 D N -0.329 120.072 120.400 0.003 0.000 2.414 204 D HA -0.051 4.590 4.640 0.001 0.000 0.251 204 D C 1.253 177.554 176.300 0.003 0.000 1.252 204 D CA -0.547 53.452 54.000 -0.001 0.000 0.999 204 D CB 0.683 41.489 40.800 0.009 0.000 1.093 204 D HN -0.063 nan 8.370 nan 0.000 0.515 205 L N -0.181 121.041 121.223 -0.002 0.000 2.046 205 L HA -0.060 4.281 4.340 0.001 0.000 0.208 205 L C 1.851 178.752 176.870 0.052 0.000 1.077 205 L CA 1.479 56.329 54.840 0.017 0.000 0.747 205 L CB -1.067 40.994 42.059 0.003 0.000 0.896 205 L HN 0.567 nan 8.230 nan 0.000 0.432 206 L N -0.027 121.228 121.223 0.052 0.000 2.079 206 L HA -0.143 4.197 4.340 0.001 0.000 0.210 206 L C 2.528 179.415 176.870 0.028 0.000 1.081 206 L CA 2.057 56.923 54.840 0.043 0.000 0.752 206 L CB -1.174 40.908 42.059 0.038 0.000 0.896 206 L HN 0.361 nan 8.230 nan 0.000 0.433 207 A N -1.119 121.716 122.820 0.024 0.000 1.898 207 A HA -0.185 4.136 4.320 0.001 0.000 0.216 207 A C 2.200 179.802 177.584 0.029 0.000 1.181 207 A CA 1.699 53.749 52.037 0.022 0.000 0.620 207 A CB -0.869 18.141 19.000 0.016 0.000 0.819 207 A HN 0.432 nan 8.150 nan 0.000 0.442 208 L N -0.839 120.403 121.223 0.031 0.000 2.141 208 L HA -0.045 4.296 4.340 0.001 0.000 0.209 208 L C 2.337 179.237 176.870 0.051 0.000 1.094 208 L CA 1.779 56.641 54.840 0.038 0.000 0.763 208 L CB -0.398 41.683 42.059 0.035 0.000 0.908 208 L HN 0.412 nan 8.230 nan 0.000 0.437 209 M N -1.797 117.835 119.600 0.054 0.000 2.200 209 M HA -0.128 4.352 4.480 0.001 0.000 0.265 209 M C 2.058 178.397 176.300 0.064 0.000 1.066 209 M CA 1.211 56.544 55.300 0.055 0.000 1.127 209 M CB -0.294 32.329 32.600 0.039 0.000 1.379 209 M HN 0.339 nan 8.290 nan 0.000 0.420 210 L N 0.792 122.046 121.223 0.052 0.000 2.083 210 L HA -0.205 4.136 4.340 0.001 0.000 0.209 210 L C 1.725 178.660 176.870 0.108 0.000 1.083 210 L CA 2.079 56.961 54.840 0.071 0.000 0.752 210 L CB -0.651 41.431 42.059 0.038 0.000 0.899 210 L HN 0.242 nan 8.230 nan 0.000 0.433 211 D N -0.955 119.486 120.400 0.069 0.000 2.117 211 D HA -0.170 4.470 4.640 0.001 0.000 0.197 211 D C 2.169 178.501 176.300 0.053 0.000 0.987 211 D CA 1.297 55.329 54.000 0.053 0.000 0.829 211 D CB 0.019 40.841 40.800 0.036 0.000 0.961 211 D HN 0.415 nan 8.370 nan 0.000 0.460 212 A N -0.559 122.299 122.820 0.064 0.000 1.933 212 A HA -0.220 4.101 4.320 0.001 0.000 0.218 212 A C 2.071 179.696 177.584 0.067 0.000 1.175 212 A CA 2.059 54.131 52.037 0.057 0.000 0.628 212 A CB -1.169 17.868 19.000 0.062 0.000 0.814 212 A HN 0.536 nan 8.150 nan 0.000 0.444 213 H N 0.299 119.372 119.070 0.006 0.000 2.387 213 H HA -0.130 4.426 4.556 0.001 0.000 0.299 213 H C 1.315 176.645 175.328 0.003 0.000 1.099 213 H CA 2.025 58.074 56.048 0.002 0.000 1.315 213 H CB -0.114 29.647 29.762 -0.002 0.000 1.380 213 H HN 0.403 nan 8.280 nan 0.000 0.513 214 D N 0.147 120.495 120.400 -0.087 0.000 2.178 214 D HA -0.084 4.556 4.640 0.001 0.000 0.202 214 D C 1.583 177.818 176.300 -0.109 0.000 0.974 214 D CA 0.941 54.865 54.000 -0.127 0.000 0.841 214 D CB -0.118 40.670 40.800 -0.021 0.000 0.953 214 D HN 0.527 nan 8.370 nan 0.000 0.478 215 R N -0.123 120.340 120.500 -0.062 0.000 2.320 215 R HA 0.252 4.593 4.340 0.001 0.000 0.211 215 R C 1.132 177.401 176.300 -0.052 0.000 0.931 215 R CA 0.474 56.548 56.100 -0.043 0.000 1.071 215 R CB 0.297 30.589 30.300 -0.014 0.000 1.025 215 R HN 0.071 nan 8.270 nan 0.000 0.495 216 G N 1.468 110.211 108.800 -0.094 0.000 2.153 216 G HA2 -0.270 3.691 3.960 0.001 0.000 0.252 216 G HA3 -0.270 3.691 3.960 0.001 0.000 0.252 216 G C 0.593 175.477 174.900 -0.026 0.000 0.994 216 G CA 0.028 45.076 45.100 -0.086 0.000 0.698 216 G HN 0.350 nan 8.290 nan 0.000 0.521 217 L N -1.276 119.945 121.223 -0.003 0.000 2.558 217 L HA 0.531 4.871 4.340 0.001 0.000 0.225 217 L C 1.159 178.052 176.870 0.039 0.000 1.128 217 L CA 0.496 55.348 54.840 0.020 0.000 0.868 217 L CB 0.233 42.306 42.059 0.024 0.000 1.006 217 L HN 0.451 nan 8.230 nan 0.000 0.454 218 M N -0.161 119.476 119.600 0.063 0.000 2.307 218 M HA 0.199 4.680 4.480 0.001 0.000 0.279 218 M C -0.546 175.863 176.300 0.180 0.000 1.080 218 M CA -0.339 55.014 55.300 0.090 0.000 0.964 218 M CB 2.198 34.846 32.600 0.080 0.000 1.825 218 M HN -0.008 nan 8.290 nan 0.000 0.489 219 S N 2.449 118.228 115.700 0.132 0.000 2.632 219 S HA 0.445 4.915 4.470 0.001 0.000 0.267 219 S C 0.749 175.371 174.600 0.036 0.000 1.276 219 S CA -0.519 57.778 58.200 0.163 0.000 0.998 219 S CB 1.759 65.010 63.200 0.085 0.000 0.953 219 S HN 0.888 nan 8.310 nan 0.000 0.547 220 R N 1.434 121.886 120.500 -0.080 0.000 2.113 220 R HA -0.123 4.218 4.340 0.001 0.000 0.244 220 R C 1.824 178.055 176.300 -0.114 0.000 1.142 220 R CA 2.209 58.179 56.100 -0.217 0.000 0.953 220 R CB -1.076 29.109 30.300 -0.193 0.000 0.860 220 R HN 0.778 nan 8.270 nan 0.000 0.438 221 N N 0.415 119.081 118.700 -0.057 0.000 2.149 221 N HA -0.157 4.583 4.740 0.001 0.000 0.188 221 N C 1.470 176.947 175.510 -0.055 0.000 1.019 221 N CA 1.542 54.565 53.050 -0.046 0.000 0.857 221 N CB -0.157 38.322 38.487 -0.013 0.000 0.997 221 N HN 0.433 nan 8.380 nan 0.000 0.426 222 E N 0.140 120.317 120.200 -0.038 0.000 2.106 222 E HA -0.053 4.298 4.350 0.001 0.000 0.192 222 E C 1.951 178.499 176.600 -0.087 0.000 0.984 222 E CA 0.494 56.867 56.400 -0.045 0.000 0.806 222 E CB -0.010 29.684 29.700 -0.011 0.000 0.750 222 E HN 0.362 nan 8.360 nan 0.000 0.458 223 I N 0.516 121.034 120.570 -0.088 0.000 2.099 223 I HA -0.285 3.885 4.170 0.001 0.000 0.239 223 I C 2.345 178.375 176.117 -0.144 0.000 1.066 223 I CA 0.952 62.187 61.300 -0.109 0.000 1.324 223 I CB -0.443 37.492 38.000 -0.109 0.000 1.037 223 I HN 0.008 nan 8.210 nan 0.000 0.401 224 V N 1.089 120.916 119.914 -0.145 0.000 2.324 224 V HA -0.308 3.812 4.120 0.001 0.000 0.250 224 V C 2.695 178.647 176.094 -0.238 0.000 1.060 224 V CA 2.401 64.590 62.300 -0.185 0.000 1.042 224 V CB -0.954 30.772 31.823 -0.161 0.000 0.650 224 V HN 0.641 nan 8.190 nan 0.000 0.450 225 S N -0.689 114.901 115.700 -0.184 0.000 2.406 225 S HA -0.182 4.288 4.470 0.001 0.000 0.228 225 S C 1.923 176.382 174.600 -0.234 0.000 1.020 225 S CA 1.708 59.799 58.200 -0.181 0.000 0.965 225 S CB -0.588 62.550 63.200 -0.103 0.000 0.798 225 S HN 0.566 nan 8.310 nan 0.000 0.488 226 T N 2.255 116.642 114.554 -0.278 0.000 2.777 226 T HA 0.004 4.355 4.350 0.001 0.000 0.266 226 T C 1.874 176.216 174.700 -0.595 0.000 1.040 226 T CA 1.357 63.160 62.100 -0.495 0.000 1.141 226 T CB -0.549 68.034 68.868 -0.475 0.000 0.868 226 T HN 0.283 nan 8.240 nan 0.000 0.444 227 V N 1.250 120.963 119.914 -0.334 0.000 2.261 227 V HA -0.167 3.953 4.120 0.001 0.000 0.246 227 V C 2.675 178.709 176.094 -0.100 0.000 1.047 227 V CA 1.415 63.618 62.300 -0.161 0.000 1.015 227 V CB -0.804 30.967 31.823 -0.085 0.000 0.642 227 V HN 0.294 nan 8.190 nan 0.000 0.446 228 V N -0.054 119.694 119.914 -0.277 0.000 2.282 228 V HA -0.343 3.778 4.120 0.001 0.000 0.249 228 V C 2.579 178.719 176.094 0.076 0.000 1.057 228 V CA 2.782 64.963 62.300 -0.200 0.000 1.032 228 V CB -1.100 30.512 31.823 -0.351 0.000 0.645 228 V HN 0.650 nan 8.190 nan 0.000 0.447 229 T N 0.145 114.684 114.554 -0.026 0.000 2.652 229 T HA -0.182 4.169 4.350 0.001 0.000 0.267 229 T C 1.686 176.575 174.700 0.316 0.000 1.039 229 T CA 1.961 64.110 62.100 0.082 0.000 1.153 229 T CB -0.378 68.442 68.868 -0.080 0.000 0.863 229 T HN 0.325 nan 8.240 nan 0.000 0.428 230 F N 0.917 120.966 119.950 0.164 0.000 2.113 230 F HA 0.118 4.645 4.527 0.000 0.000 0.297 230 F C 2.287 178.220 175.800 0.223 0.000 1.103 230 F CA -0.171 57.944 58.000 0.192 0.000 1.248 230 F CB -1.219 37.912 39.000 0.218 0.000 0.999 230 F HN 0.165 nan 8.300 nan 0.000 0.475 231 I N -1.237 119.617 120.570 0.473 0.000 2.179 231 I HA -0.326 3.845 4.170 0.001 0.000 0.242 231 I C 2.464 178.893 176.117 0.519 0.000 1.088 231 I CA 1.338 62.907 61.300 0.447 0.000 1.357 231 I CB -0.541 37.758 38.000 0.499 0.000 1.051 231 I HN 0.024 nan 8.210 nan 0.000 0.409 232 F N 2.032 122.213 119.950 0.384 0.000 2.060 232 F HA -0.263 4.265 4.527 0.001 0.000 0.295 232 F C 2.906 178.841 175.800 0.225 0.000 1.120 232 F CA 2.265 60.489 58.000 0.374 0.000 1.205 232 F CB -0.869 38.306 39.000 0.292 0.000 0.986 232 F HN 0.128 nan 8.300 nan 0.000 0.470 233 T N -1.929 112.641 114.554 0.026 0.000 2.867 233 T HA -0.016 4.334 4.350 0.001 0.000 0.268 233 T C 2.284 176.894 174.700 -0.150 0.000 1.057 233 T CA 1.102 63.124 62.100 -0.130 0.000 1.136 233 T CB -1.477 67.460 68.868 0.114 0.000 0.874 233 T HN 0.323 nan 8.240 nan 0.000 0.466 234 G N 1.317 110.135 108.800 0.031 0.000 2.432 234 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 234 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 234 G C 1.644 176.515 174.900 -0.049 0.000 1.135 234 G CA 1.056 46.171 45.100 0.026 0.000 0.767 234 G HN 0.827 nan 8.290 nan 0.000 0.550 235 H N -0.642 118.324 119.070 -0.173 0.000 2.476 235 H HA 0.223 4.779 4.556 0.001 0.000 0.292 235 H C 1.798 176.860 175.328 -0.444 0.000 1.019 235 H CA 0.810 56.728 56.048 -0.217 0.000 1.330 235 H CB -0.082 29.644 29.762 -0.060 0.000 1.451 235 H HN 0.244 nan 8.280 nan 0.000 0.535 236 E N 1.152 120.616 120.200 -1.225 0.000 2.106 236 E HA -0.092 4.259 4.350 0.001 0.000 0.192 236 E C 2.296 178.241 176.600 -1.092 0.000 0.984 236 E CA 1.832 57.450 56.400 -1.303 0.000 0.806 236 E CB -0.025 28.699 29.700 -1.626 0.000 0.750 236 E HN 0.733 nan 8.360 nan 0.000 0.458 237 T N -0.951 113.031 114.554 -0.953 0.000 2.770 237 T HA -0.055 4.295 4.350 0.001 0.000 0.263 237 T C 2.253 176.750 174.700 -0.339 0.000 1.039 237 T CA 1.028 62.778 62.100 -0.584 0.000 1.142 237 T CB -0.643 68.020 68.868 -0.342 0.000 0.868 237 T HN -0.069 nan 8.240 nan 0.000 0.435 238 V N 2.375 122.111 119.914 -0.298 0.000 2.307 238 V HA -0.015 4.106 4.120 0.001 0.000 0.245 238 V C 3.298 179.249 176.094 -0.238 0.000 1.045 238 V CA 1.584 63.769 62.300 -0.191 0.000 1.024 238 V CB -1.466 30.278 31.823 -0.131 0.000 0.651 238 V HN 0.675 nan 8.190 nan 0.000 0.449 239 A N -0.270 122.318 122.820 -0.387 0.000 1.883 239 A HA -0.244 4.077 4.320 0.001 0.000 0.217 239 A C 2.486 179.879 177.584 -0.320 0.000 1.186 239 A CA 2.498 54.255 52.037 -0.467 0.000 0.624 239 A CB -0.848 17.517 19.000 -1.058 0.000 0.822 239 A HN 0.501 nan 8.150 nan 0.000 0.444 240 S N -0.986 114.521 115.700 -0.321 0.000 2.399 240 S HA -0.162 4.308 4.470 0.001 0.000 0.231 240 S C 2.121 176.691 174.600 -0.051 0.000 1.022 240 S CA 1.557 59.688 58.200 -0.116 0.000 0.983 240 S CB -0.235 62.923 63.200 -0.071 0.000 0.803 240 S HN 0.651 nan 8.310 nan 0.000 0.480 241 Q N 1.255 121.003 119.800 -0.086 0.000 2.123 241 Q HA -0.000 4.340 4.340 0.001 0.000 0.199 241 Q C 1.977 177.963 176.000 -0.023 0.000 0.966 241 Q CA 1.226 57.007 55.803 -0.037 0.000 0.845 241 Q CB -0.531 28.177 28.738 -0.049 0.000 0.907 241 Q HN 0.343 nan 8.270 nan 0.000 0.439 242 V N 0.015 119.898 119.914 -0.051 0.000 2.287 242 V HA -0.257 3.863 4.120 0.001 0.000 0.248 242 V C 2.160 178.246 176.094 -0.015 0.000 1.053 242 V CA 2.002 64.280 62.300 -0.036 0.000 1.027 242 V CB -1.403 30.386 31.823 -0.057 0.000 0.646 242 V HN 0.591 nan 8.190 nan 0.000 0.447 243 G N 0.251 109.045 108.800 -0.010 0.000 2.446 243 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 243 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 243 G C 1.399 176.311 174.900 0.021 0.000 1.168 243 G CA 1.065 46.171 45.100 0.009 0.000 0.771 243 G HN 0.545 nan 8.290 nan 0.000 0.551 244 N N 1.417 120.144 118.700 0.044 0.000 2.120 244 N HA -0.066 4.675 4.740 0.001 0.000 0.188 244 N C 2.450 177.986 175.510 0.043 0.000 1.024 244 N CA 1.343 54.437 53.050 0.073 0.000 0.852 244 N CB -0.685 37.865 38.487 0.105 0.000 1.003 244 N HN 0.332 nan 8.380 nan 0.000 0.424 245 A N 0.871 123.712 122.820 0.035 0.000 1.865 245 A HA -0.114 4.206 4.320 0.001 0.000 0.217 245 A C 2.491 180.080 177.584 0.007 0.000 1.191 245 A CA 1.714 53.773 52.037 0.036 0.000 0.623 245 A CB -0.946 18.079 19.000 0.041 0.000 0.826 245 A HN 0.106 nan 8.150 nan 0.000 0.444 246 V N -0.264 119.652 119.914 0.003 0.000 2.343 246 V HA -0.233 3.887 4.120 0.001 0.000 0.247 246 V C 2.487 178.570 176.094 -0.017 0.000 1.051 246 V CA 1.903 64.200 62.300 -0.004 0.000 1.036 246 V CB -0.907 30.913 31.823 -0.005 0.000 0.654 246 V HN 0.558 nan 8.190 nan 0.000 0.451 247 L N 0.334 121.548 121.223 -0.014 0.000 2.012 247 L HA -0.153 4.187 4.340 0.001 0.000 0.210 247 L C 2.559 179.395 176.870 -0.057 0.000 1.073 247 L CA 2.205 57.034 54.840 -0.018 0.000 0.748 247 L CB -0.900 41.166 42.059 0.012 0.000 0.891 247 L HN 0.285 nan 8.230 nan 0.000 0.431 248 S N -0.643 114.985 115.700 -0.119 0.000 2.383 248 S HA -0.172 4.298 4.470 0.001 0.000 0.229 248 S C 1.915 176.224 174.600 -0.484 0.000 1.030 248 S CA 1.744 59.702 58.200 -0.403 0.000 1.002 248 S CB -0.392 62.410 63.200 -0.663 0.000 0.829 248 S HN 0.451 nan 8.310 nan 0.000 0.467 249 L N 0.575 121.673 121.223 -0.208 0.000 2.131 249 L HA 0.040 4.381 4.340 0.001 0.000 0.206 249 L C 2.160 179.043 176.870 0.020 0.000 1.087 249 L CA 0.720 55.555 54.840 -0.008 0.000 0.767 249 L CB -0.412 41.689 42.059 0.069 0.000 0.917 249 L HN 0.263 nan 8.230 nan 0.000 0.441 250 L N -0.288 120.928 121.223 -0.011 0.000 2.083 250 L HA -0.175 4.165 4.340 0.001 0.000 0.209 250 L C 2.807 179.653 176.870 -0.039 0.000 1.083 250 L CA 1.100 55.934 54.840 -0.010 0.000 0.752 250 L CB -0.656 41.397 42.059 -0.011 0.000 0.899 250 L HN 0.247 nan 8.230 nan 0.000 0.433 251 A N -1.034 121.738 122.820 -0.080 0.000 2.015 251 A HA -0.150 4.170 4.320 0.001 0.000 0.219 251 A C 0.432 177.789 177.584 -0.377 0.000 1.163 251 A CA 1.050 52.959 52.037 -0.212 0.000 0.646 251 A CB -0.625 18.229 19.000 -0.243 0.000 0.806 251 A HN 0.497 nan 8.150 nan 0.000 0.448 252 H N -1.301 117.722 119.070 -0.078 0.000 2.539 252 H HA 0.325 4.882 4.556 0.001 0.000 0.247 252 H C -2.157 173.188 175.328 0.028 0.000 1.363 252 H CA -1.817 54.229 56.048 -0.004 0.000 1.371 252 H CB 0.694 30.500 29.762 0.074 0.000 1.438 252 H HN 0.192 nan 8.280 nan 0.000 0.523 253 P HA -0.164 nan 4.420 nan 0.000 0.218 253 P C 1.015 178.354 177.300 0.064 0.000 1.148 253 P CA 1.124 64.255 63.100 0.052 0.000 0.822 253 P CB 0.535 32.248 31.700 0.022 0.000 0.784 254 D N -0.990 119.454 120.400 0.073 0.000 2.178 254 D HA -0.129 4.511 4.640 0.001 0.000 0.202 254 D C 2.020 178.356 176.300 0.061 0.000 0.974 254 D CA 0.964 54.998 54.000 0.057 0.000 0.841 254 D CB -0.188 40.643 40.800 0.051 0.000 0.953 254 D HN 0.212 nan 8.370 nan 0.000 0.478 255 Q N 0.345 120.208 119.800 0.105 0.000 2.083 255 Q HA -0.082 4.258 4.340 0.001 0.000 0.198 255 Q C 2.378 178.428 176.000 0.084 0.000 0.969 255 Q CA 0.321 56.178 55.803 0.089 0.000 0.838 255 Q CB -0.465 28.386 28.738 0.188 0.000 0.900 255 Q HN 0.265 nan 8.270 nan 0.000 0.436 256 L N 1.782 123.069 121.223 0.106 0.000 1.989 256 L HA -0.191 4.150 4.340 0.001 0.000 0.211 256 L C 1.669 178.562 176.870 0.040 0.000 1.071 256 L CA 1.971 56.855 54.840 0.073 0.000 0.749 256 L CB -0.694 41.404 42.059 0.064 0.000 0.890 256 L HN 0.053 nan 8.230 nan 0.000 0.431 257 D N -0.712 119.709 120.400 0.035 0.000 2.133 257 D HA -0.214 4.426 4.640 0.001 0.000 0.195 257 D C 2.195 178.502 176.300 0.011 0.000 0.997 257 D CA 1.453 55.465 54.000 0.020 0.000 0.840 257 D CB -0.250 40.562 40.800 0.019 0.000 0.947 257 D HN 0.269 nan 8.370 nan 0.000 0.452 258 L N 0.654 121.883 121.223 0.009 0.000 1.989 258 L HA -0.151 4.190 4.340 0.001 0.000 0.211 258 L C 2.257 179.122 176.870 -0.008 0.000 1.071 258 L CA 1.386 56.223 54.840 -0.005 0.000 0.749 258 L CB -0.975 41.074 42.059 -0.017 0.000 0.890 258 L HN 0.076 nan 8.230 nan 0.000 0.431 259 L N -0.300 120.921 121.223 -0.004 0.000 2.012 259 L HA -0.218 4.122 4.340 0.001 0.000 0.210 259 L C 2.719 179.586 176.870 -0.004 0.000 1.073 259 L CA 2.101 56.938 54.840 -0.006 0.000 0.748 259 L CB -0.790 41.272 42.059 0.005 0.000 0.891 259 L HN 0.356 nan 8.230 nan 0.000 0.431 260 R N -0.586 119.915 120.500 0.001 0.000 2.083 260 R HA -0.174 4.167 4.340 0.001 0.000 0.237 260 R C 2.432 178.730 176.300 -0.004 0.000 1.137 260 R CA 1.996 58.095 56.100 -0.002 0.000 0.951 260 R CB -0.205 30.096 30.300 0.003 0.000 0.851 260 R HN 0.400 nan 8.270 nan 0.000 0.434 261 R N -0.528 119.970 120.500 -0.003 0.000 2.115 261 R HA 0.040 4.381 4.340 0.001 0.000 0.226 261 R C 0.495 176.791 176.300 -0.007 0.000 1.100 261 R CA 0.669 56.767 56.100 -0.004 0.000 0.980 261 R CB 0.100 30.398 30.300 -0.003 0.000 0.875 261 R HN 0.035 nan 8.270 nan 0.000 0.445 262 R N 1.194 121.688 120.500 -0.009 0.000 2.477 262 R HA 0.180 4.520 4.340 0.001 0.000 0.285 262 R C -2.089 174.203 176.300 -0.013 0.000 1.415 262 R CA -1.620 54.473 56.100 -0.012 0.000 1.446 262 R CB 1.289 31.579 30.300 -0.016 0.000 1.110 262 R HN 0.069 nan 8.270 nan 0.000 0.590 263 P HA -0.137 nan 4.420 nan 0.000 0.228 263 P C 0.510 177.802 177.300 -0.013 0.000 1.151 263 P CA 0.944 64.037 63.100 -0.012 0.000 0.770 263 P CB 0.288 31.981 31.700 -0.011 0.000 0.786 264 D N 0.155 120.547 120.400 -0.012 0.000 2.312 264 D HA -0.108 4.533 4.640 0.001 0.000 0.211 264 D C 1.693 177.984 176.300 -0.015 0.000 0.964 264 D CA 0.535 54.528 54.000 -0.012 0.000 0.877 264 D CB -0.875 39.918 40.800 -0.011 0.000 0.924 264 D HN 0.262 nan 8.370 nan 0.000 0.515 265 L N 0.126 121.337 121.223 -0.020 0.000 2.599 265 L HA 0.040 4.380 4.340 0.001 0.000 0.230 265 L C 2.177 179.031 176.870 -0.026 0.000 1.141 265 L CA -0.255 54.568 54.840 -0.028 0.000 0.877 265 L CB -0.187 41.849 42.059 -0.039 0.000 1.009 265 L HN 0.005 nan 8.230 nan 0.000 0.447 266 L N 0.884 122.097 121.223 -0.018 0.000 2.013 266 L HA -0.237 4.104 4.340 0.001 0.000 0.212 266 L C 2.685 179.549 176.870 -0.011 0.000 1.073 266 L CA 2.250 57.082 54.840 -0.013 0.000 0.753 266 L CB -0.653 41.398 42.059 -0.013 0.000 0.890 266 L HN 0.213 nan 8.230 nan 0.000 0.432 267 A N -0.466 122.349 122.820 -0.008 0.000 1.892 267 A HA -0.298 4.022 4.320 0.001 0.000 0.218 267 A C 2.134 179.720 177.584 0.003 0.000 1.188 267 A CA 2.159 54.197 52.037 0.001 0.000 0.631 267 A CB -0.788 18.217 19.000 0.009 0.000 0.822 267 A HN 0.788 nan 8.150 nan 0.000 0.447 268 Q N -1.217 118.576 119.800 -0.012 0.000 2.331 268 Q HA 0.303 4.644 4.340 0.001 0.000 0.203 268 Q C 1.983 177.947 176.000 -0.060 0.000 0.944 268 Q CA 0.860 56.647 55.803 -0.027 0.000 0.892 268 Q CB -0.352 28.365 28.738 -0.036 0.000 0.983 268 Q HN 0.506 nan 8.270 nan 0.000 0.482 269 A N 1.493 124.278 122.820 -0.057 0.000 1.902 269 A HA -0.097 4.223 4.320 0.001 0.000 0.217 269 A C 2.345 179.927 177.584 -0.004 0.000 1.181 269 A CA 1.437 53.433 52.037 -0.068 0.000 0.623 269 A CB -0.771 18.212 19.000 -0.028 0.000 0.818 269 A HN 0.215 nan 8.150 nan 0.000 0.443 270 V N 0.321 120.245 119.914 0.016 0.000 2.295 270 V HA -0.227 3.894 4.120 0.001 0.000 0.246 270 V C 2.593 178.714 176.094 0.046 0.000 1.049 270 V CA 2.150 64.475 62.300 0.041 0.000 1.024 270 V CB -0.777 31.064 31.823 0.030 0.000 0.648 270 V HN 0.498 nan 8.190 nan 0.000 0.447 271 E N 0.031 120.252 120.200 0.034 0.000 2.070 271 E HA -0.274 4.077 4.350 0.001 0.000 0.197 271 E C 2.194 178.801 176.600 0.010 0.000 1.004 271 E CA 1.731 58.156 56.400 0.041 0.000 0.805 271 E CB -0.319 29.407 29.700 0.043 0.000 0.744 271 E HN 0.681 nan 8.360 nan 0.000 0.451 272 E N 0.211 120.389 120.200 -0.037 0.000 2.110 272 E HA -0.122 4.229 4.350 0.001 0.000 0.193 272 E C 2.124 178.793 176.600 0.116 0.000 0.988 272 E CA 1.140 57.490 56.400 -0.082 0.000 0.804 272 E CB -0.335 29.160 29.700 -0.342 0.000 0.745 272 E HN 0.211 nan 8.360 nan 0.000 0.458 273 C N -0.059 119.362 119.300 0.202 0.000 2.429 273 C HA -0.084 4.377 4.460 0.001 0.000 0.277 273 C C 2.618 177.696 174.990 0.147 0.000 1.262 273 C CA 0.658 59.842 59.018 0.276 0.000 1.733 273 C CB -1.149 26.707 27.740 0.194 0.000 2.010 273 C HN 0.445 nan 8.230 nan 0.000 0.483 274 L N 0.131 121.388 121.223 0.056 0.000 2.012 274 L HA -0.176 4.164 4.340 0.001 0.000 0.210 274 L C 2.939 179.787 176.870 -0.036 0.000 1.073 274 L CA 1.554 56.369 54.840 -0.041 0.000 0.748 274 L CB -0.693 41.298 42.059 -0.113 0.000 0.891 274 L HN 0.330 nan 8.230 nan 0.000 0.431 275 R N -0.807 119.687 120.500 -0.010 0.000 2.082 275 R HA -0.244 4.097 4.340 0.001 0.000 0.234 275 R C 2.473 178.775 176.300 0.004 0.000 1.136 275 R CA 2.220 58.292 56.100 -0.046 0.000 0.935 275 R CB -0.552 29.668 30.300 -0.133 0.000 0.842 275 R HN 0.261 nan 8.270 nan 0.000 0.430 276 Y N 0.186 120.456 120.300 -0.051 0.000 2.242 276 Y HA -0.125 4.425 4.550 0.001 0.000 0.291 276 Y C 0.146 175.994 175.900 -0.088 0.000 1.137 276 Y CA 1.532 59.599 58.100 -0.055 0.000 1.181 276 Y CB 0.254 38.786 38.460 0.119 0.000 0.989 276 Y HN 0.032 nan 8.280 nan 0.000 0.527 277 D N 0.638 121.035 120.400 -0.005 0.000 2.621 277 D HA 0.229 4.870 4.640 0.001 0.000 0.274 277 D C -2.999 173.349 176.300 0.080 0.000 1.215 277 D CA -2.138 51.867 54.000 0.008 0.000 0.810 277 D CB 0.787 41.599 40.800 0.021 0.000 1.248 277 D HN -0.007 nan 8.370 nan 0.000 0.517 278 P HA 0.052 nan 4.420 nan 0.000 0.271 278 P C 0.942 178.274 177.300 0.052 0.000 1.216 278 P CA -0.101 63.008 63.100 0.015 0.000 0.771 278 P CB 1.383 33.072 31.700 -0.019 0.000 0.864 279 S N 1.588 117.303 115.700 0.025 0.000 2.428 279 S HA -0.013 4.458 4.470 0.001 0.000 0.230 279 S C 0.856 175.537 174.600 0.136 0.000 1.014 279 S CA 0.415 58.658 58.200 0.071 0.000 0.957 279 S CB -0.478 62.721 63.200 -0.001 0.000 0.784 279 S HN 0.299 nan 8.310 nan 0.000 0.499 280 V N 3.144 123.110 119.914 0.086 0.000 2.277 280 V HA 0.297 4.418 4.120 0.001 0.000 0.269 280 V C 0.748 176.871 176.094 0.048 0.000 1.036 280 V CA -0.547 61.818 62.300 0.109 0.000 0.821 280 V CB 1.077 32.956 31.823 0.092 0.000 1.052 280 V HN 0.297 nan 8.190 nan 0.000 0.462 281 Q N 2.257 122.096 119.800 0.065 0.000 2.230 281 Q HA 0.027 4.367 4.340 0.001 0.000 0.202 281 Q C 0.857 176.872 176.000 0.026 0.000 0.963 281 Q CA 0.883 56.718 55.803 0.054 0.000 0.866 281 Q CB 0.527 29.326 28.738 0.102 0.000 0.931 281 Q HN 0.886 nan 8.270 nan 0.000 0.452 282 S N -0.504 115.219 115.700 0.038 0.000 2.567 282 S HA 0.546 5.017 4.470 0.001 0.000 0.270 282 S C -1.013 173.602 174.600 0.024 0.000 1.152 282 S CA -1.101 57.123 58.200 0.041 0.000 0.835 282 S CB 1.708 64.982 63.200 0.123 0.000 1.115 282 S HN 0.046 nan 8.310 nan 0.000 0.459 283 N N 0.362 119.071 118.700 0.016 0.000 2.229 283 N HA 0.568 5.308 4.740 0.001 0.000 0.298 283 N C -1.402 174.118 175.510 0.016 0.000 1.114 283 N CA -0.485 52.570 53.050 0.010 0.000 0.776 283 N CB 2.362 40.848 38.487 -0.001 0.000 1.501 283 N HN 0.732 nan 8.380 nan 0.000 0.474 284 T N 1.625 116.193 114.554 0.024 0.000 2.902 284 T HA 0.581 4.932 4.350 0.001 0.000 0.283 284 T C 0.078 174.812 174.700 0.056 0.000 1.009 284 T CA -0.651 61.468 62.100 0.031 0.000 1.051 284 T CB 1.368 70.253 68.868 0.029 0.000 0.999 284 T HN 0.212 nan 8.240 nan 0.000 0.474 285 R N 1.385 121.930 120.500 0.075 0.000 2.799 285 R HA 0.533 4.873 4.340 0.001 0.000 0.270 285 R C -1.146 175.215 176.300 0.101 0.000 1.010 285 R CA -0.900 55.267 56.100 0.112 0.000 0.916 285 R CB 2.109 32.523 30.300 0.191 0.000 1.228 285 R HN 0.685 nan 8.270 nan 0.000 0.469 286 Q N 1.430 121.277 119.800 0.077 0.000 2.274 286 Q HA 0.394 4.735 4.340 0.001 0.000 0.268 286 Q C -1.155 174.831 176.000 -0.024 0.000 1.015 286 Q CA -0.578 55.244 55.803 0.032 0.000 0.775 286 Q CB 1.746 30.493 28.738 0.014 0.000 1.256 286 Q HN 0.551 nan 8.270 nan 0.000 0.442 287 L N 3.727 124.894 121.223 -0.093 0.000 2.453 287 L HA 0.059 4.400 4.340 0.001 0.000 0.272 287 L C 0.390 177.167 176.870 -0.155 0.000 1.182 287 L CA 0.099 54.794 54.840 -0.241 0.000 0.858 287 L CB 0.574 42.419 42.059 -0.356 0.000 1.120 287 L HN 0.798 nan 8.230 nan 0.000 0.474 288 D N 1.372 121.672 120.400 -0.166 0.000 2.350 288 D HA 0.142 4.783 4.640 0.001 0.000 0.213 288 D C -0.155 176.082 176.300 -0.106 0.000 1.031 288 D CA 0.547 54.486 54.000 -0.102 0.000 0.861 288 D CB 0.798 41.553 40.800 -0.075 0.000 0.926 288 D HN 0.149 nan 8.370 nan 0.000 0.520 289 V N 0.187 120.007 119.914 -0.156 0.000 3.225 289 V HA 0.128 4.248 4.120 0.001 0.000 0.293 289 V C -1.583 174.406 176.094 -0.176 0.000 1.405 289 V CA -0.969 61.252 62.300 -0.132 0.000 1.038 289 V CB 2.393 34.152 31.823 -0.106 0.000 1.123 289 V HN -0.265 nan 8.190 nan 0.000 0.447 290 D N 2.409 122.732 120.400 -0.127 0.000 2.525 290 D HA 0.382 5.023 4.640 0.001 0.000 0.235 290 D C -0.367 175.832 176.300 -0.167 0.000 1.137 290 D CA 0.806 54.725 54.000 -0.134 0.000 0.868 290 D CB 1.136 41.888 40.800 -0.080 0.000 1.180 290 D HN 0.429 nan 8.370 nan 0.000 0.465 291 V N 1.905 121.697 119.914 -0.204 0.000 2.760 291 V HA 0.192 4.313 4.120 0.001 0.000 0.309 291 V C 0.068 176.091 176.094 -0.118 0.000 1.077 291 V CA -0.992 61.213 62.300 -0.158 0.000 0.910 291 V CB 2.112 33.807 31.823 -0.213 0.000 1.008 291 V HN 0.473 nan 8.190 nan 0.000 0.424 292 E N 3.647 123.808 120.200 -0.066 0.000 2.283 292 E HA 0.577 4.928 4.350 0.001 0.000 0.278 292 E C -1.691 174.886 176.600 -0.040 0.000 1.027 292 E CA -0.516 55.847 56.400 -0.062 0.000 0.843 292 E CB 1.516 31.194 29.700 -0.037 0.000 1.062 292 E HN 0.490 nan 8.360 nan 0.000 0.401 293 L N 4.956 126.137 121.223 -0.069 0.000 2.562 293 L HA 0.325 4.666 4.340 0.001 0.000 0.266 293 L C -0.978 175.866 176.870 -0.043 0.000 0.949 293 L CA -0.419 54.391 54.840 -0.050 0.000 0.879 293 L CB 1.571 43.597 42.059 -0.055 0.000 1.278 293 L HN 0.596 nan 8.230 nan 0.000 0.404 294 R N 4.203 124.690 120.500 -0.021 0.000 3.109 294 R HA -0.213 4.128 4.340 0.001 0.000 0.241 294 R C 1.121 177.425 176.300 0.006 0.000 0.882 294 R CA 0.985 57.083 56.100 -0.004 0.000 0.604 294 R CB -2.232 28.073 30.300 0.009 0.000 1.040 294 R HN 1.346 nan 8.270 nan 0.000 0.480 295 G N -0.785 108.013 108.800 -0.003 0.000 2.270 295 G HA2 -0.404 3.557 3.960 0.001 0.000 0.268 295 G HA3 -0.404 3.557 3.960 0.001 0.000 0.268 295 G C 0.274 175.178 174.900 0.006 0.000 0.982 295 G CA 0.817 45.921 45.100 0.006 0.000 0.628 295 G HN 0.403 nan 8.290 nan 0.000 0.544 296 R N 0.088 120.580 120.500 -0.014 0.000 2.490 296 R HA 0.518 4.858 4.340 0.001 0.000 0.278 296 R C 0.511 176.725 176.300 -0.144 0.000 1.069 296 R CA -0.770 55.306 56.100 -0.040 0.000 1.080 296 R CB 0.764 31.037 30.300 -0.046 0.000 1.030 296 R HN 0.433 nan 8.270 nan 0.000 0.491 297 R N 2.980 123.414 120.500 -0.111 0.000 2.280 297 R HA 0.281 4.622 4.340 0.001 0.000 0.326 297 R C -0.757 175.409 176.300 -0.223 0.000 1.080 297 R CA -0.160 55.873 56.100 -0.112 0.000 1.002 297 R CB -0.045 30.258 30.300 0.003 0.000 1.136 297 R HN 0.496 nan 8.270 nan 0.000 0.509 298 L N 4.812 125.784 121.223 -0.419 0.000 2.265 298 L HA 0.533 4.873 4.340 0.001 0.000 0.288 298 L C 0.477 177.229 176.870 -0.197 0.000 1.058 298 L CA -1.017 53.495 54.840 -0.547 0.000 0.809 298 L CB 1.027 42.601 42.059 -0.808 0.000 1.179 298 L HN 0.433 nan 8.230 nan 0.000 0.429 299 R N 2.425 122.925 120.500 -0.001 0.000 2.459 299 R HA 0.263 4.603 4.340 0.001 0.000 0.281 299 R C 0.083 176.359 176.300 -0.039 0.000 1.050 299 R CA -0.814 55.289 56.100 0.005 0.000 1.055 299 R CB 0.992 31.337 30.300 0.076 0.000 1.045 299 R HN 0.592 nan 8.270 nan 0.000 0.495 300 R N 1.994 122.457 120.500 -0.062 0.000 2.478 300 R HA -0.238 4.102 4.340 0.001 0.000 0.281 300 R C -0.537 175.747 176.300 -0.026 0.000 0.939 300 R CA 1.097 57.157 56.100 -0.066 0.000 1.120 300 R CB 0.056 30.327 30.300 -0.049 0.000 0.885 300 R HN 0.673 nan 8.270 nan 0.000 0.415 301 D N 0.563 120.943 120.400 -0.034 0.000 2.792 301 D HA -0.173 4.468 4.640 0.001 0.000 0.192 301 D C -0.716 175.597 176.300 0.021 0.000 1.007 301 D CA 1.659 55.656 54.000 -0.005 0.000 1.020 301 D CB -0.828 39.976 40.800 0.007 0.000 1.089 301 D HN 0.651 nan 8.370 nan 0.000 0.438 302 D N 0.181 120.614 120.400 0.054 0.000 2.399 302 D HA 0.255 4.896 4.640 0.001 0.000 0.241 302 D C 0.449 176.822 176.300 0.121 0.000 1.133 302 D CA -0.023 54.063 54.000 0.144 0.000 0.890 302 D CB 1.016 42.017 40.800 0.335 0.000 1.201 302 D HN -0.127 nan 8.370 nan 0.000 0.432 303 V N 2.361 122.349 119.914 0.125 0.000 2.465 303 V HA 0.283 4.403 4.120 0.001 0.000 0.279 303 V C 0.182 176.368 176.094 0.154 0.000 1.045 303 V CA -0.504 61.843 62.300 0.078 0.000 0.938 303 V CB 1.654 33.469 31.823 -0.012 0.000 0.986 303 V HN 0.218 nan 8.190 nan 0.000 0.467 304 V N 5.683 125.678 119.914 0.136 0.000 2.483 304 V HA 0.435 4.556 4.120 0.001 0.000 0.297 304 V C -0.332 175.783 176.094 0.036 0.000 1.027 304 V CA -0.609 61.787 62.300 0.160 0.000 0.855 304 V CB 1.965 33.965 31.823 0.296 0.000 0.995 304 V HN 0.565 nan 8.190 nan 0.000 0.424 305 V N 5.725 125.589 119.914 -0.084 0.000 2.370 305 V HA 0.415 4.536 4.120 0.001 0.000 0.283 305 V C 0.027 176.120 176.094 -0.001 0.000 1.023 305 V CA -0.636 61.616 62.300 -0.080 0.000 0.857 305 V CB 1.995 33.699 31.823 -0.198 0.000 0.985 305 V HN 0.752 nan 8.190 nan 0.000 0.443 306 V N 4.649 124.560 119.914 -0.006 0.000 2.465 306 V HA 0.571 4.691 4.120 0.001 0.000 0.279 306 V C -0.215 175.875 176.094 -0.007 0.000 1.045 306 V CA -0.542 61.741 62.300 -0.030 0.000 0.938 306 V CB 1.154 32.916 31.823 -0.102 0.000 0.986 306 V HN 0.657 nan 8.190 nan 0.000 0.467 307 L N 5.200 126.402 121.223 -0.035 0.000 2.314 307 L HA 0.482 4.822 4.340 0.001 0.000 0.275 307 L C 1.649 178.402 176.870 -0.195 0.000 1.068 307 L CA -0.106 54.664 54.840 -0.116 0.000 0.894 307 L CB 0.908 42.829 42.059 -0.230 0.000 1.275 307 L HN 0.913 nan 8.230 nan 0.000 0.432 308 A N 2.711 125.451 122.820 -0.134 0.000 1.978 308 A HA -0.126 4.194 4.320 0.001 0.000 0.220 308 A C 2.200 179.709 177.584 -0.126 0.000 1.170 308 A CA 1.880 53.848 52.037 -0.116 0.000 0.636 308 A CB -0.570 18.383 19.000 -0.078 0.000 0.810 308 A HN 0.794 nan 8.150 nan 0.000 0.448 309 G N -0.593 108.084 108.800 -0.204 0.000 2.418 309 G HA2 0.002 3.963 3.960 0.001 0.000 0.217 309 G HA3 0.002 3.963 3.960 0.001 0.000 0.217 309 G C 1.726 176.413 174.900 -0.354 0.000 1.158 309 G CA 1.429 46.416 45.100 -0.189 0.000 0.771 309 G HN 0.784 nan 8.290 nan 0.000 0.545 310 A N 1.113 123.444 122.820 -0.815 0.000 1.872 310 A HA 0.392 4.712 4.320 0.001 0.000 0.214 310 A C 2.822 180.336 177.584 -0.117 0.000 1.187 310 A CA 2.013 53.730 52.037 -0.534 0.000 0.614 310 A CB -0.834 17.808 19.000 -0.596 0.000 0.826 310 A HN 0.782 nan 8.150 nan 0.000 0.442 311 A N 0.484 123.253 122.820 -0.084 0.000 1.940 311 A HA -0.215 4.105 4.320 0.001 0.000 0.219 311 A C 1.741 179.510 177.584 0.309 0.000 1.176 311 A CA 1.929 54.026 52.037 0.099 0.000 0.631 311 A CB -0.692 18.300 19.000 -0.014 0.000 0.814 311 A HN 0.523 nan 8.150 nan 0.000 0.446 312 N N -0.359 118.461 118.700 0.199 0.000 2.520 312 N HA -0.057 4.683 4.740 0.001 0.000 0.185 312 N C 0.966 176.531 175.510 0.092 0.000 1.068 312 N CA 0.637 53.797 53.050 0.183 0.000 0.911 312 N CB -0.075 38.440 38.487 0.048 0.000 0.961 312 N HN 0.367 nan 8.380 nan 0.000 0.446 313 R N 0.177 120.769 120.500 0.152 0.000 2.546 313 R HA 0.134 4.475 4.340 0.001 0.000 0.320 313 R C -0.432 175.978 176.300 0.185 0.000 1.021 313 R CA -0.278 55.916 56.100 0.157 0.000 1.088 313 R CB -0.144 30.270 30.300 0.190 0.000 1.278 313 R HN 0.077 nan 8.270 nan 0.000 0.557 314 D N 2.396 122.935 120.400 0.232 0.000 2.346 314 D HA 0.070 4.711 4.640 0.001 0.000 0.260 314 D C -1.564 174.801 176.300 0.108 0.000 1.252 314 D CA -2.066 52.020 54.000 0.144 0.000 0.895 314 D CB 1.671 42.566 40.800 0.159 0.000 1.097 314 D HN -0.075 nan 8.370 nan 0.000 0.489 315 P HA -0.086 nan 4.420 nan 0.000 0.221 315 P C 0.990 178.270 177.300 -0.034 0.000 1.145 315 P CA 0.908 64.018 63.100 0.016 0.000 0.795 315 P CB 0.320 32.010 31.700 -0.018 0.000 0.775 316 R N -0.984 119.482 120.500 -0.057 0.000 2.148 316 R HA -0.036 4.304 4.340 0.001 0.000 0.227 316 R C 2.405 178.596 176.300 -0.180 0.000 1.103 316 R CA 1.133 57.177 56.100 -0.094 0.000 0.983 316 R CB -0.432 29.825 30.300 -0.072 0.000 0.874 316 R HN 0.146 nan 8.270 nan 0.000 0.451 317 R N -1.093 119.248 120.500 -0.264 0.000 2.142 317 R HA 0.120 4.461 4.340 0.001 0.000 0.204 317 R C -0.390 175.505 176.300 -0.675 0.000 1.059 317 R CA 0.485 56.223 56.100 -0.603 0.000 1.055 317 R CB 0.529 30.219 30.300 -1.017 0.000 0.976 317 R HN 0.078 nan 8.270 nan 0.000 0.483 318 Y N 1.097 121.336 120.300 -0.102 0.000 2.350 318 Y HA 0.281 4.831 4.550 0.001 0.000 0.338 318 Y C -0.772 175.106 175.900 -0.038 0.000 0.961 318 Y CA -1.460 56.599 58.100 -0.068 0.000 1.100 318 Y CB 1.536 39.970 38.460 -0.043 0.000 1.179 318 Y HN -0.070 nan 8.280 nan 0.000 0.454 319 D N 3.686 124.144 120.400 0.097 0.000 2.458 319 D HA 0.115 4.756 4.640 0.001 0.000 0.243 319 D C -0.034 176.313 176.300 0.078 0.000 1.146 319 D CA 0.277 54.313 54.000 0.061 0.000 0.877 319 D CB 0.369 41.186 40.800 0.027 0.000 1.176 319 D HN 0.511 nan 8.370 nan 0.000 0.461 320 R N 1.884 122.426 120.500 0.070 0.000 3.059 320 R HA -0.143 4.198 4.340 0.001 0.000 0.251 320 R C -1.803 174.551 176.300 0.090 0.000 0.886 320 R CA -0.006 56.138 56.100 0.073 0.000 0.634 320 R CB -0.940 29.387 30.300 0.045 0.000 1.282 320 R HN 0.457 nan 8.270 nan 0.000 0.487 321 P HA -0.107 nan 4.420 nan 0.000 0.222 321 P C 0.349 177.727 177.300 0.130 0.000 1.153 321 P CA 0.968 64.143 63.100 0.125 0.000 0.798 321 P CB 0.245 32.043 31.700 0.164 0.000 0.796 322 D N -0.239 120.258 120.400 0.162 0.000 2.349 322 D HA 0.024 4.664 4.640 0.001 0.000 0.224 322 D C 0.057 176.519 176.300 0.271 0.000 1.029 322 D CA 0.625 54.749 54.000 0.208 0.000 0.879 322 D CB -0.262 40.644 40.800 0.176 0.000 0.906 322 D HN 0.195 nan 8.370 nan 0.000 0.528 323 D N 0.081 120.569 120.400 0.146 0.000 2.177 323 D HA 0.080 4.720 4.640 0.001 0.000 0.247 323 D C -0.368 175.839 176.300 -0.155 0.000 1.063 323 D CA -0.540 53.483 54.000 0.037 0.000 0.867 323 D CB 1.181 41.990 40.800 0.014 0.000 1.168 323 D HN -0.069 nan 8.370 nan 0.000 0.445 324 F N 2.622 122.181 119.950 -0.652 0.000 2.404 324 F HA 0.174 4.702 4.527 0.001 0.000 0.359 324 F C -0.205 175.267 175.800 -0.547 0.000 1.134 324 F CA -0.488 56.921 58.000 -0.985 0.000 1.160 324 F CB 0.403 38.276 39.000 -1.878 0.000 1.186 324 F HN 0.003 nan 8.300 nan 0.000 0.526 325 D N 6.824 126.768 120.400 -0.760 0.000 2.473 325 D HA 0.136 4.777 4.640 0.001 0.000 0.253 325 D C 0.838 176.791 176.300 -0.580 0.000 1.233 325 D CA -0.385 53.297 54.000 -0.531 0.000 0.908 325 D CB 0.824 41.459 40.800 -0.274 0.000 1.170 325 D HN 0.618 nan 8.370 nan 0.000 0.558 326 I N 0.356 120.573 120.570 -0.589 0.000 2.928 326 I HA 0.166 4.336 4.170 0.001 0.000 0.266 326 I C 1.144 177.119 176.117 -0.238 0.000 1.234 326 I CA 0.643 61.682 61.300 -0.436 0.000 1.483 326 I CB 0.203 37.993 38.000 -0.350 0.000 1.097 326 I HN 0.201 nan 8.210 nan 0.000 0.455 327 E N 1.797 121.878 120.200 -0.198 0.000 2.444 327 E HA 0.085 4.435 4.350 0.001 0.000 0.191 327 E C 0.846 177.383 176.600 -0.104 0.000 1.041 327 E CA -0.415 55.911 56.400 -0.123 0.000 0.883 327 E CB 0.288 29.930 29.700 -0.095 0.000 1.024 327 E HN 0.414 nan 8.360 nan 0.000 0.470 328 R N 1.062 121.484 120.500 -0.130 0.000 2.694 328 R HA -0.020 4.321 4.340 0.001 0.000 0.268 328 R C -0.480 175.790 176.300 -0.049 0.000 1.061 328 R CA -0.221 55.829 56.100 -0.083 0.000 1.133 328 R CB 0.507 30.749 30.300 -0.096 0.000 1.020 328 R HN -0.094 nan 8.270 nan 0.000 0.475 329 D N 4.015 124.404 120.400 -0.018 0.000 2.358 329 D HA 0.087 4.727 4.640 0.001 0.000 0.258 329 D C -1.932 174.379 176.300 0.019 0.000 1.223 329 D CA -1.229 52.767 54.000 -0.006 0.000 0.886 329 D CB 0.871 41.666 40.800 -0.008 0.000 1.120 329 D HN 0.255 nan 8.370 nan 0.000 0.482 330 P HA -0.000 nan 4.420 nan 0.000 0.263 330 P C -0.906 176.431 177.300 0.061 0.000 1.345 330 P CA -0.078 63.047 63.100 0.041 0.000 1.119 330 P CB 0.211 31.930 31.700 0.032 0.000 1.363 331 V N 6.678 126.650 119.914 0.097 0.000 2.384 331 V HA 0.249 4.369 4.120 0.001 0.000 0.287 331 V C -1.802 174.382 176.094 0.149 0.000 1.020 331 V CA -2.032 60.314 62.300 0.077 0.000 0.850 331 V CB 1.245 33.064 31.823 -0.006 0.000 0.987 331 V HN 0.388 nan 8.190 nan 0.000 0.436 332 P HA 0.017 nan 4.420 nan 0.000 0.261 332 P C 0.066 177.573 177.300 0.345 0.000 1.165 332 P CA 0.553 63.790 63.100 0.228 0.000 0.759 332 P CB 0.460 32.282 31.700 0.204 0.000 0.772 333 S N 2.476 118.402 115.700 0.377 0.000 2.677 333 S HA 0.456 4.927 4.470 0.001 0.000 0.290 333 S C 0.912 175.754 174.600 0.403 0.000 1.124 333 S CA -0.738 57.752 58.200 0.482 0.000 1.017 333 S CB 0.795 64.152 63.200 0.261 0.000 1.215 333 S HN 0.226 nan 8.310 nan 0.000 0.524 334 M N 1.039 120.788 119.600 0.249 0.000 2.371 334 M HA 0.241 4.722 4.480 0.001 0.000 0.246 334 M C 1.566 177.844 176.300 -0.036 0.000 1.103 334 M CA 0.173 55.482 55.300 0.015 0.000 1.010 334 M CB -0.840 31.667 32.600 -0.155 0.000 1.457 334 M HN 0.694 nan 8.290 nan 0.000 0.486 335 S N 0.291 115.929 115.700 -0.104 0.000 2.442 335 S HA -0.020 4.451 4.470 0.001 0.000 0.236 335 S C 1.197 175.527 174.600 -0.450 0.000 1.007 335 S CA 1.089 59.099 58.200 -0.317 0.000 0.965 335 S CB -0.268 62.637 63.200 -0.492 0.000 0.773 335 S HN 0.491 nan 8.310 nan 0.000 0.504 336 F N 1.129 121.039 119.950 -0.068 0.000 2.654 336 F HA 0.385 4.913 4.527 0.001 0.000 0.303 336 F C 1.558 177.161 175.800 -0.329 0.000 1.099 336 F CA -0.122 57.714 58.000 -0.274 0.000 1.270 336 F CB 0.147 38.875 39.000 -0.453 0.000 1.024 336 F HN 0.305 nan 8.300 nan 0.000 0.548 337 G N 1.495 110.310 108.800 0.025 0.000 2.645 337 G HA2 0.112 4.072 3.960 0.001 0.000 0.239 337 G HA3 0.112 4.072 3.960 0.001 0.000 0.239 337 G C -0.665 174.383 174.900 0.247 0.000 1.331 337 G CA -0.491 44.643 45.100 0.057 0.000 0.890 337 G HN 0.903 nan 8.290 nan 0.000 0.572 338 A N -2.093 120.852 122.820 0.207 0.000 2.601 338 A HA 1.134 5.455 4.320 0.001 0.000 0.291 338 A C 1.169 178.826 177.584 0.122 0.000 1.075 338 A CA 1.330 53.493 52.037 0.211 0.000 0.671 338 A CB 0.770 19.804 19.000 0.058 0.000 1.277 338 A HN 3.248 nan 8.150 nan 0.000 0.417 339 G N -0.013 108.833 108.800 0.078 0.000 2.539 339 G HA2 -0.138 3.823 3.960 0.001 0.000 0.256 339 G HA3 -0.138 3.823 3.960 0.001 0.000 0.256 339 G C 1.137 176.081 174.900 0.074 0.000 1.233 339 G CA 0.983 46.108 45.100 0.043 0.000 0.936 339 G HN 1.968 nan 8.290 nan 0.000 0.571 340 M N 0.071 119.694 119.600 0.038 0.000 2.108 340 M HA -0.110 4.371 4.480 0.001 0.000 0.257 340 M C 2.290 178.659 176.300 0.115 0.000 1.071 340 M CA 2.630 57.952 55.300 0.037 0.000 1.093 340 M CB -0.200 32.348 32.600 -0.086 0.000 1.345 340 M HN 0.545 nan 8.290 nan 0.000 0.403 341 R N -1.500 119.050 120.500 0.083 0.000 2.427 341 R HA 0.089 4.430 4.340 0.001 0.000 0.262 341 R C -0.286 176.098 176.300 0.139 0.000 0.943 341 R CA -0.409 55.772 56.100 0.136 0.000 1.081 341 R CB -0.127 30.208 30.300 0.058 0.000 1.166 341 R HN 0.308 nan 8.270 nan 0.000 0.534 342 Y N 1.033 121.360 120.300 0.046 0.000 2.986 342 Y HA -0.223 4.328 4.550 0.002 0.000 0.342 342 Y C 0.583 176.486 175.900 0.005 0.000 1.275 342 Y CA -0.287 57.834 58.100 0.036 0.000 1.527 342 Y CB 0.382 38.856 38.460 0.025 0.000 1.296 342 Y HN 0.124 nan 8.280 nan 0.000 0.628 343 C N 8.799 127.661 119.300 -0.730 0.000 2.663 343 C HA 0.080 4.540 4.460 0.001 0.000 0.398 343 C C 1.703 176.436 174.990 -0.428 0.000 1.356 343 C CA -0.454 58.272 59.018 -0.487 0.000 1.629 343 C CB -2.184 25.311 27.740 -0.409 0.000 2.402 343 C HN 1.060 nan 8.230 nan 0.000 0.598 344 L N 4.803 125.780 121.223 -0.409 0.000 2.191 344 L HA -0.001 4.339 4.340 0.001 0.000 0.212 344 L C 2.407 178.852 176.870 -0.709 0.000 1.103 344 L CA 1.728 56.189 54.840 -0.632 0.000 0.769 344 L CB -0.327 41.077 42.059 -1.093 0.000 0.908 344 L HN 0.956 nan 8.230 nan 0.000 0.438 345 G N -1.502 106.962 108.800 -0.560 0.000 3.233 345 G HA2 -0.039 3.922 3.960 0.001 0.000 0.227 345 G HA3 -0.039 3.922 3.960 0.001 0.000 0.227 345 G C 1.510 176.274 174.900 -0.227 0.000 1.175 345 G CA 0.532 45.490 45.100 -0.238 0.000 0.781 345 G HN 0.434 nan 8.290 nan 0.000 0.542 346 S N -0.211 115.204 115.700 -0.476 0.000 2.383 346 S HA -0.252 4.219 4.470 0.001 0.000 0.229 346 S C 2.039 176.403 174.600 -0.393 0.000 1.030 346 S CA 1.171 58.814 58.200 -0.928 0.000 1.002 346 S CB -0.540 61.868 63.200 -1.319 0.000 0.829 346 S HN 0.440 nan 8.310 nan 0.000 0.467 347 Y N 1.703 121.871 120.300 -0.220 0.000 2.220 347 Y HA 0.137 4.688 4.550 0.001 0.000 0.291 347 Y C 2.180 178.051 175.900 -0.049 0.000 1.129 347 Y CA 1.053 59.098 58.100 -0.091 0.000 1.161 347 Y CB -0.463 37.978 38.460 -0.033 0.000 0.997 347 Y HN 0.308 nan 8.280 nan 0.000 0.522 348 L N 0.790 122.043 121.223 0.050 0.000 2.046 348 L HA -0.095 4.246 4.340 0.001 0.000 0.208 348 L C 2.378 179.199 176.870 -0.083 0.000 1.077 348 L CA 2.146 56.984 54.840 -0.004 0.000 0.747 348 L CB -1.431 40.678 42.059 0.083 0.000 0.896 348 L HN 0.250 nan 8.230 nan 0.000 0.432 349 A N -0.265 122.514 122.820 -0.069 0.000 1.865 349 A HA -0.264 4.057 4.320 0.001 0.000 0.217 349 A C 2.470 180.030 177.584 -0.039 0.000 1.191 349 A CA 2.094 54.120 52.037 -0.018 0.000 0.623 349 A CB -0.619 18.439 19.000 0.096 0.000 0.826 349 A HN 0.504 nan 8.150 nan 0.000 0.444 350 R N -1.093 119.352 120.500 -0.091 0.000 2.081 350 R HA -0.087 4.253 4.340 0.001 0.000 0.235 350 R C 2.361 178.546 176.300 -0.192 0.000 1.131 350 R CA 1.850 57.884 56.100 -0.109 0.000 0.960 350 R CB -0.730 29.484 30.300 -0.143 0.000 0.856 350 R HN 0.580 nan 8.270 nan 0.000 0.436 351 T N 1.029 115.384 114.554 -0.330 0.000 2.684 351 T HA -0.218 4.133 4.350 0.001 0.000 0.267 351 T C 1.771 176.385 174.700 -0.144 0.000 1.036 351 T CA 1.464 63.398 62.100 -0.277 0.000 1.148 351 T CB -0.171 68.514 68.868 -0.305 0.000 0.863 351 T HN 0.379 nan 8.240 nan 0.000 0.436 352 Q N 0.337 120.069 119.800 -0.114 0.000 2.050 352 Q HA 0.024 4.364 4.340 0.001 0.000 0.202 352 Q C 2.461 178.422 176.000 -0.066 0.000 0.980 352 Q CA 1.117 56.872 55.803 -0.079 0.000 0.840 352 Q CB -0.390 28.307 28.738 -0.070 0.000 0.898 352 Q HN 0.461 nan 8.270 nan 0.000 0.424 353 L N 0.092 121.283 121.223 -0.053 0.000 2.093 353 L HA -0.164 4.177 4.340 0.001 0.000 0.208 353 L C 2.476 179.327 176.870 -0.032 0.000 1.085 353 L CA 1.079 55.900 54.840 -0.031 0.000 0.755 353 L CB -0.262 41.796 42.059 -0.002 0.000 0.904 353 L HN 0.121 nan 8.230 nan 0.000 0.435 354 R N -0.057 120.415 120.500 -0.046 0.000 2.070 354 R HA -0.132 4.208 4.340 0.001 0.000 0.233 354 R C 2.485 178.758 176.300 -0.045 0.000 1.137 354 R CA 1.448 57.522 56.100 -0.044 0.000 0.945 354 R CB -0.609 29.656 30.300 -0.059 0.000 0.845 354 R HN 0.341 nan 8.270 nan 0.000 0.430 355 A N 1.160 123.947 122.820 -0.056 0.000 1.902 355 A HA -0.140 4.180 4.320 0.001 0.000 0.217 355 A C 2.362 179.914 177.584 -0.054 0.000 1.181 355 A CA 1.798 53.802 52.037 -0.054 0.000 0.623 355 A CB -0.751 18.214 19.000 -0.058 0.000 0.818 355 A HN 0.426 nan 8.150 nan 0.000 0.443 356 A N -0.757 122.030 122.820 -0.055 0.000 1.873 356 A HA 0.016 4.336 4.320 0.001 0.000 0.215 356 A C 2.241 179.795 177.584 -0.050 0.000 1.186 356 A CA 1.795 53.799 52.037 -0.056 0.000 0.616 356 A CB -0.899 18.068 19.000 -0.054 0.000 0.823 356 A HN 0.388 nan 8.150 nan 0.000 0.442 357 V N -0.200 119.692 119.914 -0.036 0.000 2.453 357 V HA -0.183 3.937 4.120 0.001 0.000 0.247 357 V C 3.039 179.114 176.094 -0.032 0.000 1.048 357 V CA 1.682 63.967 62.300 -0.025 0.000 1.049 357 V CB -1.152 30.669 31.823 -0.003 0.000 0.672 357 V HN 0.620 nan 8.190 nan 0.000 0.457 358 A N 0.360 123.159 122.820 -0.035 0.000 1.873 358 A HA -0.222 4.099 4.320 0.001 0.000 0.218 358 A C 2.436 179.989 177.584 -0.051 0.000 1.193 358 A CA 2.466 54.480 52.037 -0.037 0.000 0.629 358 A CB -0.995 17.984 19.000 -0.035 0.000 0.826 358 A HN 0.586 nan 8.150 nan 0.000 0.447 359 A N -0.850 121.932 122.820 -0.063 0.000 1.972 359 A HA 0.017 4.338 4.320 0.001 0.000 0.219 359 A C 2.181 179.695 177.584 -0.118 0.000 1.169 359 A CA 1.536 53.523 52.037 -0.085 0.000 0.635 359 A CB -0.492 18.456 19.000 -0.086 0.000 0.810 359 A HN 0.485 nan 8.150 nan 0.000 0.446 360 L N -1.278 119.879 121.223 -0.110 0.000 2.127 360 L HA -0.035 4.306 4.340 0.001 0.000 0.203 360 L C 3.052 179.857 176.870 -0.108 0.000 1.080 360 L CA 0.786 55.543 54.840 -0.138 0.000 0.768 360 L CB -0.500 41.496 42.059 -0.105 0.000 0.924 360 L HN 0.389 nan 8.230 nan 0.000 0.444 361 A N 0.129 122.911 122.820 -0.063 0.000 1.940 361 A HA -0.252 4.068 4.320 0.001 0.000 0.219 361 A C 2.342 179.899 177.584 -0.046 0.000 1.176 361 A CA 1.558 53.572 52.037 -0.039 0.000 0.631 361 A CB -0.614 18.375 19.000 -0.019 0.000 0.814 361 A HN 0.308 nan 8.150 nan 0.000 0.446 362 R N -0.823 119.641 120.500 -0.060 0.000 2.341 362 R HA 0.033 4.374 4.340 0.001 0.000 0.213 362 R C -0.373 175.887 176.300 -0.067 0.000 1.082 362 R CA 0.214 56.280 56.100 -0.056 0.000 1.017 362 R CB -0.406 29.858 30.300 -0.061 0.000 0.860 362 R HN 0.477 nan 8.270 nan 0.000 0.473 363 L N 2.434 123.597 121.223 -0.101 0.000 2.265 363 L HA 0.336 4.677 4.340 0.001 0.000 0.288 363 L C -2.135 174.724 176.870 -0.019 0.000 1.058 363 L CA -2.336 52.433 54.840 -0.118 0.000 0.809 363 L CB 1.337 43.201 42.059 -0.325 0.000 1.179 363 L HN -0.113 nan 8.230 nan 0.000 0.429 364 P HA 0.139 nan 4.420 nan 0.000 0.271 364 P C 0.732 178.094 177.300 0.104 0.000 1.216 364 P CA 0.182 63.317 63.100 0.058 0.000 0.771 364 P CB 1.040 32.775 31.700 0.057 0.000 0.864 365 G N 1.925 110.772 108.800 0.077 0.000 2.155 365 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 365 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 365 G C -0.011 174.956 174.900 0.112 0.000 0.983 365 G CA -0.180 44.970 45.100 0.084 0.000 0.676 365 G HN 0.608 nan 8.290 nan 0.000 0.528 366 L N 1.322 122.611 121.223 0.110 0.000 2.601 366 L HA 0.500 4.840 4.340 0.001 0.000 0.277 366 L C 0.915 177.831 176.870 0.077 0.000 1.219 366 L CA 1.164 56.070 54.840 0.110 0.000 0.915 366 L CB 0.157 42.240 42.059 0.039 0.000 1.160 366 L HN 0.651 nan 8.230 nan 0.000 0.494 367 R N 3.681 124.233 120.500 0.087 0.000 2.733 367 R HA 0.482 4.823 4.340 0.001 0.000 0.272 367 R C -1.483 174.847 176.300 0.049 0.000 1.029 367 R CA -1.184 54.947 56.100 0.051 0.000 0.888 367 R CB 0.541 30.864 30.300 0.038 0.000 1.251 367 R HN 0.493 nan 8.270 nan 0.000 0.464 368 L N 1.222 122.460 121.223 0.025 0.000 2.453 368 L HA 0.193 4.533 4.340 0.001 0.000 0.272 368 L C 1.517 178.396 176.870 0.014 0.000 1.182 368 L CA 0.642 55.492 54.840 0.017 0.000 0.858 368 L CB 1.102 43.161 42.059 0.001 0.000 1.120 368 L HN 1.056 nan 8.230 nan 0.000 0.474 369 G N 2.129 110.937 108.800 0.013 0.000 2.623 369 G HA2 -0.017 3.943 3.960 0.001 0.000 0.214 369 G HA3 -0.017 3.943 3.960 0.001 0.000 0.214 369 G C 0.421 175.317 174.900 -0.006 0.000 1.138 369 G CA 0.521 45.622 45.100 0.002 0.000 0.794 369 G HN 0.725 nan 8.290 nan 0.000 0.535 370 C N -2.025 117.271 119.300 -0.006 0.000 3.017 370 C HA 0.910 5.371 4.460 0.001 0.000 0.380 370 C C 0.722 175.706 174.990 -0.009 0.000 1.583 370 C CA -1.020 57.992 59.018 -0.010 0.000 1.616 370 C CB 1.197 28.930 27.740 -0.012 0.000 2.145 370 C HN 0.458 nan 8.230 nan 0.000 0.466 371 A N 0.758 123.572 122.820 -0.010 0.000 2.386 371 A HA 0.470 4.790 4.320 0.001 0.000 0.248 371 A C 1.543 179.122 177.584 -0.010 0.000 1.082 371 A CA 0.615 52.647 52.037 -0.009 0.000 0.789 371 A CB 0.070 19.065 19.000 -0.007 0.000 1.025 371 A HN 1.608 nan 8.150 nan 0.000 0.490 372 S N 0.178 115.872 115.700 -0.009 0.000 2.387 372 S HA -0.184 4.286 4.470 0.001 0.000 0.230 372 S C 1.083 175.682 174.600 -0.001 0.000 1.035 372 S CA 2.304 60.499 58.200 -0.008 0.000 1.014 372 S CB -0.479 62.715 63.200 -0.011 0.000 0.836 372 S HN 0.736 nan 8.310 nan 0.000 0.466 373 D N 0.976 121.377 120.400 0.002 0.000 2.305 373 D HA 0.256 4.896 4.640 0.001 0.000 0.206 373 D C 1.915 178.219 176.300 0.007 0.000 0.974 373 D CA 0.904 54.910 54.000 0.010 0.000 0.871 373 D CB -0.558 40.247 40.800 0.009 0.000 0.947 373 D HN 0.473 nan 8.370 nan 0.000 0.516 374 A N 0.531 123.350 122.820 -0.003 0.000 2.216 374 A HA 0.027 4.348 4.320 0.001 0.000 0.214 374 A C 1.055 178.629 177.584 -0.017 0.000 1.160 374 A CA 0.150 52.183 52.037 -0.007 0.000 0.725 374 A CB -0.602 18.392 19.000 -0.010 0.000 0.784 374 A HN 0.179 nan 8.150 nan 0.000 0.472 375 L N -0.130 121.077 121.223 -0.027 0.000 2.461 375 L HA 0.382 4.722 4.340 0.001 0.000 0.272 375 L C 0.429 177.258 176.870 -0.068 0.000 1.197 375 L CA -0.120 54.678 54.840 -0.070 0.000 0.836 375 L CB 0.791 42.792 42.059 -0.098 0.000 1.105 375 L HN 0.281 nan 8.230 nan 0.000 0.477 376 A N 2.877 125.621 122.820 -0.128 0.000 2.422 376 A HA 0.644 4.965 4.320 0.001 0.000 0.302 376 A C -1.479 176.007 177.584 -0.164 0.000 1.041 376 A CA -0.482 51.517 52.037 -0.064 0.000 0.708 376 A CB 0.878 19.871 19.000 -0.013 0.000 1.257 376 A HN 0.504 nan 8.150 nan 0.000 0.414 377 Y N 1.129 121.450 120.300 0.035 0.000 2.335 377 Y HA 0.337 4.887 4.550 0.001 0.000 0.323 377 Y C 1.145 177.077 175.900 0.053 0.000 1.224 377 Y CA 0.226 58.355 58.100 0.049 0.000 1.241 377 Y CB 1.035 39.522 38.460 0.045 0.000 1.235 377 Y HN 0.655 nan 8.280 nan 0.000 0.492 378 Q N 4.664 124.597 119.800 0.221 0.000 2.330 378 Q HA 0.019 4.359 4.340 0.001 0.000 0.279 378 Q C -1.422 174.673 176.000 0.157 0.000 1.024 378 Q CA -1.405 54.498 55.803 0.166 0.000 0.900 378 Q CB 0.533 29.383 28.738 0.186 0.000 1.221 378 Q HN 0.462 nan 8.270 nan 0.000 0.396 379 P HA -0.181 nan 4.420 nan 0.000 0.221 379 P C 0.163 177.515 177.300 0.086 0.000 1.145 379 P CA 1.248 64.402 63.100 0.090 0.000 0.795 379 P CB 0.072 31.816 31.700 0.073 0.000 0.775 380 R N 0.471 121.038 120.500 0.112 0.000 2.615 380 R HA 0.156 4.496 4.340 0.001 0.000 0.270 380 R C 0.334 176.672 176.300 0.063 0.000 1.081 380 R CA 0.590 56.748 56.100 0.098 0.000 1.154 380 R CB -0.809 29.576 30.300 0.142 0.000 1.063 380 R HN -0.158 nan 8.270 nan 0.000 0.519 381 T N 1.883 116.449 114.554 0.020 0.000 3.051 381 T HA 0.007 4.357 4.350 0.001 0.000 0.255 381 T C 1.706 176.359 174.700 -0.079 0.000 1.085 381 T CA 0.750 62.844 62.100 -0.011 0.000 1.109 381 T CB -0.065 68.800 68.868 -0.006 0.000 0.921 381 T HN 0.562 nan 8.240 nan 0.000 0.488 382 M N 0.342 119.831 119.600 -0.186 0.000 2.159 382 M HA 0.128 4.609 4.480 0.001 0.000 0.263 382 M C -0.644 175.151 176.300 -0.841 0.000 1.063 382 M CA 1.570 56.538 55.300 -0.555 0.000 1.110 382 M CB 0.109 32.283 32.600 -0.711 0.000 1.374 382 M HN 0.136 nan 8.290 nan 0.000 0.411 383 F N -1.537 118.444 119.950 0.052 0.000 2.599 383 F HA 0.428 4.956 4.527 0.001 0.000 0.311 383 F C -0.180 175.653 175.800 0.054 0.000 1.076 383 F CA -1.241 56.775 58.000 0.026 0.000 0.937 383 F CB 1.083 40.072 39.000 -0.019 0.000 1.282 383 F HN -0.298 nan 8.300 nan 0.000 0.460 384 R N 1.185 121.832 120.500 0.245 0.000 2.205 384 R HA 0.664 5.004 4.340 0.001 0.000 0.342 384 R C -0.727 175.739 176.300 0.277 0.000 1.058 384 R CA -0.155 56.059 56.100 0.191 0.000 0.904 384 R CB 0.273 30.631 30.300 0.096 0.000 1.089 384 R HN 0.916 nan 8.270 nan 0.000 0.471 385 G N 4.122 113.150 108.800 0.380 0.000 2.746 385 G HA2 0.310 4.271 3.960 0.001 0.000 0.297 385 G HA3 0.310 4.271 3.960 0.001 0.000 0.297 385 G C -1.081 173.974 174.900 0.259 0.000 1.426 385 G CA -0.840 44.445 45.100 0.308 0.000 0.989 385 G HN 0.460 nan 8.290 nan 0.000 0.520 386 L N 1.309 122.549 121.223 0.028 0.000 2.461 386 L HA 0.319 4.660 4.340 0.001 0.000 0.272 386 L C 1.892 178.747 176.870 -0.025 0.000 1.197 386 L CA -0.160 54.563 54.840 -0.195 0.000 0.836 386 L CB 1.284 43.196 42.059 -0.246 0.000 1.105 386 L HN 0.723 nan 8.230 nan 0.000 0.477 387 A N 1.743 124.529 122.820 -0.057 0.000 2.067 387 A HA 0.066 4.387 4.320 0.001 0.000 0.217 387 A C 0.901 178.469 177.584 -0.026 0.000 1.156 387 A CA 1.023 53.051 52.037 -0.014 0.000 0.683 387 A CB 0.056 19.049 19.000 -0.011 0.000 0.808 387 A HN 0.602 nan 8.150 nan 0.000 0.455 388 S N -1.632 114.041 115.700 -0.044 0.000 2.560 388 S HA 0.482 4.953 4.470 0.001 0.000 0.283 388 S C -2.007 172.568 174.600 -0.043 0.000 1.141 388 S CA -0.470 57.712 58.200 -0.031 0.000 0.902 388 S CB 1.171 64.353 63.200 -0.030 0.000 1.104 388 S HN 0.759 nan 8.310 nan 0.000 0.454 389 L N 5.904 127.117 121.223 -0.016 0.000 2.481 389 L HA 0.585 4.926 4.340 0.001 0.000 0.255 389 L C -2.635 174.239 176.870 0.006 0.000 1.192 389 L CA -1.516 53.314 54.840 -0.017 0.000 0.924 389 L CB 1.609 43.658 42.059 -0.015 0.000 1.179 389 L HN 0.410 nan 8.230 nan 0.000 0.491 390 P HA 0.282 nan 4.420 nan 0.000 0.271 390 P C -0.543 176.777 177.300 0.032 0.000 1.220 390 P CA 0.140 63.251 63.100 0.018 0.000 0.768 390 P CB 0.853 32.556 31.700 0.004 0.000 0.848 391 I N 0.025 120.635 120.570 0.067 0.000 2.846 391 I HA 0.923 5.093 4.170 0.001 0.000 0.307 391 I C -0.973 175.222 176.117 0.130 0.000 1.053 391 I CA -1.477 59.886 61.300 0.104 0.000 1.050 391 I CB 2.539 40.622 38.000 0.137 0.000 1.239 391 I HN 0.271 nan 8.210 nan 0.000 0.439 392 A N 3.515 126.416 122.820 0.135 0.000 2.498 392 A HA 0.950 5.270 4.320 0.001 0.000 0.298 392 A C -1.099 176.594 177.584 0.181 0.000 1.075 392 A CA -0.506 51.551 52.037 0.034 0.000 0.714 392 A CB 1.375 20.348 19.000 -0.046 0.000 1.299 392 A HN 0.915 nan 8.150 nan 0.000 0.407 393 F N -1.837 118.110 119.950 -0.005 0.000 2.745 393 F HA 0.689 5.217 4.527 0.001 0.000 0.316 393 F C -0.105 175.693 175.800 -0.004 0.000 1.155 393 F CA -0.981 57.017 58.000 -0.004 0.000 0.937 393 F CB 0.614 39.611 39.000 -0.004 0.000 1.361 393 F HN 0.334 nan 8.300 nan 0.000 0.472 394 T N 2.794 117.456 114.554 0.179 0.000 2.829 394 T HA 0.253 4.603 4.350 0.001 0.000 0.293 394 T C -2.545 172.195 174.700 0.066 0.000 0.970 394 T CA -0.449 61.696 62.100 0.074 0.000 1.168 394 T CB -0.038 68.885 68.868 0.093 0.000 0.911 394 T HN 0.263 nan 8.240 nan 0.000 0.535 395 P HA 0.188 nan 4.420 nan 0.000 0.262 395 P C 1.108 178.434 177.300 0.043 0.000 1.182 395 P CA 0.908 63.979 63.100 -0.048 0.000 0.761 395 P CB 0.305 31.964 31.700 -0.068 0.000 0.795 396 G N 1.837 110.688 108.800 0.085 0.000 2.339 396 G HA2 0.082 4.043 3.960 0.001 0.000 0.209 396 G HA3 0.082 4.043 3.960 0.001 0.000 0.209 396 G C 0.509 175.483 174.900 0.124 0.000 1.015 396 G CA 0.212 45.363 45.100 0.086 0.000 0.635 396 G HN 1.002 nan 8.290 nan 0.000 0.499 397 G N 0.000 108.924 108.800 0.207 0.000 5.446 397 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 397 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 397 G CA 0.000 45.203 45.100 0.171 0.000 0.502 397 G HN 0.000 nan 8.290 nan 0.000 0.925