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 3ip1_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLRAVRLHAK WDPRPEFKLG PKDIEGKLTW LGSKVWRYPE VRVEEVPEPR DATA SEQUENCE IEKPTEIIIK VKACGICGSD VHXAQTDEEG YILYPGLTGF PVTLGHEFSG DATA SEQUENCE VVVEAGPEAI NRRTNKRFEI GEPVCAEEXL WCGHCRPCAE GFPNHCENLN DATA SEQUENCE ELGFNVDGAF AEYVKVDAKY AWSLRELEGV YEGDRLFLAG SLVEPTSVAY DATA SEQUENCE NAVIVRGGGI RPGDNVVILG GGPIGLAAVA ILKHAGASKV ILSEPSEVRR DATA SEQUENCE NLAKELGADH VIDPTKENFV EAVLDYTNGL GAKLFLEATG VPQLVWPQIE DATA SEQUENCE EVIWRARGIN ATVAIVARAD AKIPLTGEVF QVRRAQIVGS QGHSGHGTFP DATA SEQUENCE RVISLXASGX DXTKIISKTV SXEEIPEYIK RLQTDKSLVK VTXLNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.021 0.000 1.055 0 S CA 0.000 58.205 58.200 0.009 0.000 1.107 0 S CB 0.000 63.203 63.200 0.004 0.000 0.593 1 L N 2.840 124.081 121.223 0.029 0.000 2.418 1 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 1 L C 0.737 177.627 176.870 0.033 0.000 1.143 1 L CA -0.571 54.301 54.840 0.052 0.000 0.809 1 L CB 0.749 42.855 42.059 0.078 0.000 1.124 1 L HN 0.623 nan 8.230 nan 0.000 0.456 2 R N 1.017 121.536 120.500 0.032 0.000 2.807 2 R HA 0.870 5.210 4.340 -0.000 0.000 0.276 2 R C -1.237 175.071 176.300 0.013 0.000 0.979 2 R CA -0.633 55.476 56.100 0.015 0.000 0.928 2 R CB 2.257 32.559 30.300 0.003 0.000 1.191 2 R HN 0.757 nan 8.270 nan 0.000 0.471 3 A N 1.119 123.943 122.820 0.007 0.000 2.587 3 A HA 0.496 4.816 4.320 -0.000 0.000 0.293 3 A C -1.187 176.396 177.584 -0.001 0.000 1.087 3 A CA -0.672 51.369 52.037 0.007 0.000 0.692 3 A CB 1.605 20.608 19.000 0.004 0.000 1.291 3 A HN 0.386 nan 8.150 nan 0.000 0.407 4 V N 2.522 122.439 119.914 0.005 0.000 2.415 4 V HA 0.281 4.401 4.120 -0.000 0.000 0.267 4 V C 0.397 176.476 176.094 -0.024 0.000 1.042 4 V CA 0.282 62.562 62.300 -0.034 0.000 1.000 4 V CB -0.285 31.476 31.823 -0.104 0.000 1.015 4 V HN 0.769 nan 8.190 nan 0.000 0.478 5 R N 4.379 124.856 120.500 -0.037 0.000 2.711 5 R HA 0.691 5.031 4.340 -0.000 0.000 0.284 5 R C -0.999 175.239 176.300 -0.103 0.000 0.968 5 R CA -0.937 55.123 56.100 -0.066 0.000 0.924 5 R CB 2.587 32.871 30.300 -0.026 0.000 1.162 5 R HN 0.581 nan 8.270 nan 0.000 0.465 6 L N 2.690 123.766 121.223 -0.244 0.000 2.313 6 L HA 0.444 4.784 4.340 -0.000 0.000 0.283 6 L C -0.784 175.762 176.870 -0.539 0.000 1.013 6 L CA -0.508 54.105 54.840 -0.378 0.000 0.816 6 L CB 1.000 42.710 42.059 -0.581 0.000 1.236 6 L HN 0.575 nan 8.230 nan 0.000 0.419 7 H N 3.764 122.623 119.070 -0.352 0.000 2.569 7 H HA 0.830 5.386 4.556 -0.000 0.000 0.357 7 H C -0.832 174.333 175.328 -0.271 0.000 1.153 7 H CA -0.656 55.235 56.048 -0.262 0.000 1.193 7 H CB 2.158 31.856 29.762 -0.108 0.000 1.602 7 H HN 0.768 nan 8.280 nan 0.000 0.523 8 A N 2.142 124.936 122.820 -0.042 0.000 2.602 8 A HA 0.376 4.696 4.320 -0.000 0.000 0.290 8 A C -1.018 176.806 177.584 0.401 0.000 1.114 8 A CA -0.858 51.258 52.037 0.131 0.000 0.683 8 A CB 2.076 21.137 19.000 0.102 0.000 1.281 8 A HN 0.554 nan 8.150 nan 0.000 0.416 9 K N 1.218 121.865 120.400 0.412 0.000 2.205 9 K HA 0.147 4.467 4.320 -0.000 0.000 0.279 9 K C -1.033 175.867 176.600 0.500 0.000 1.027 9 K CA -0.418 56.126 56.287 0.428 0.000 0.932 9 K CB 0.708 33.390 32.500 0.305 0.000 1.032 9 K HN 0.738 nan 8.250 nan 0.000 0.466 10 W N 5.931 127.384 121.300 0.255 0.000 2.497 10 W HA 0.090 4.750 4.660 -0.000 0.000 0.354 10 W C -0.865 175.626 176.519 -0.047 0.000 1.111 10 W CA -0.017 57.274 57.345 -0.090 0.000 1.510 10 W CB -0.002 29.358 29.460 -0.167 0.000 1.466 10 W HN 0.567 nan 8.180 nan 0.000 0.409 11 D N 7.831 128.146 120.400 -0.140 0.000 2.472 11 D HA 0.311 4.951 4.640 -0.000 0.000 0.248 11 D C -2.723 173.549 176.300 -0.046 0.000 1.271 11 D CA -1.678 52.312 54.000 -0.017 0.000 0.888 11 D CB 1.347 42.174 40.800 0.044 0.000 1.337 11 D HN -0.036 nan 8.370 nan 0.000 0.526 12 P HA 0.264 nan 4.420 nan 0.000 0.274 12 P C 0.023 177.293 177.300 -0.050 0.000 1.231 12 P CA -0.392 62.551 63.100 -0.262 0.000 0.790 12 P CB 0.739 32.207 31.700 -0.386 0.000 0.951 13 R N 2.906 123.251 120.500 -0.259 0.000 2.734 13 R HA 0.043 4.383 4.340 -0.000 0.000 0.266 13 R C -1.379 174.886 176.300 -0.058 0.000 1.044 13 R CA -0.909 55.038 56.100 -0.256 0.000 1.128 13 R CB -0.684 29.328 30.300 -0.480 0.000 1.010 13 R HN 0.412 nan 8.270 nan 0.000 0.461 14 P HA -0.230 nan 4.420 nan 0.000 0.216 14 P C 0.825 178.132 177.300 0.012 0.000 1.150 14 P CA 1.302 64.409 63.100 0.011 0.000 0.843 14 P CB 0.102 31.803 31.700 0.002 0.000 0.787 15 E N -0.586 119.607 120.200 -0.011 0.000 2.347 15 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 15 E C 0.512 177.120 176.600 0.012 0.000 1.008 15 E CA 0.146 56.539 56.400 -0.012 0.000 0.852 15 E CB -0.991 28.689 29.700 -0.033 0.000 0.783 15 E HN 0.233 nan 8.360 nan 0.000 0.505 16 F N 2.977 122.864 119.950 -0.106 0.000 2.541 16 F HA 0.141 4.668 4.527 -0.000 0.000 0.378 16 F C 0.129 175.900 175.800 -0.048 0.000 1.068 16 F CA -0.008 57.931 58.000 -0.100 0.000 1.199 16 F CB 0.481 39.385 39.000 -0.161 0.000 1.091 16 F HN -0.295 nan 8.300 nan 0.000 0.555 17 K N 6.729 126.664 120.400 -0.774 0.000 2.221 17 K HA 0.334 4.654 4.320 -0.000 0.000 0.258 17 K C -1.105 174.786 176.600 -1.182 0.000 0.944 17 K CA -1.349 54.513 56.287 -0.709 0.000 0.823 17 K CB 2.077 34.368 32.500 -0.348 0.000 1.113 17 K HN 0.544 nan 8.250 nan 0.000 0.431 18 L N 2.696 123.488 121.223 -0.718 0.000 2.667 18 L HA -0.016 4.324 4.340 -0.000 0.000 0.278 18 L C 0.533 177.281 176.870 -0.204 0.000 1.217 18 L CA 0.964 55.614 54.840 -0.316 0.000 0.935 18 L CB -0.084 42.000 42.059 0.042 0.000 1.193 18 L HN 0.766 nan 8.230 nan 0.000 0.493 19 G N 5.717 114.481 108.800 -0.061 0.000 2.569 19 G HA2 0.281 4.241 3.960 -0.000 0.000 0.249 19 G HA3 0.281 4.241 3.960 -0.000 0.000 0.249 19 G C -1.590 173.326 174.900 0.026 0.000 1.216 19 G CA -0.541 44.555 45.100 -0.006 0.000 0.845 19 G HN 0.694 nan 8.290 nan 0.000 0.568 20 P HA -0.105 nan 4.420 nan 0.000 0.216 20 P C 0.942 178.254 177.300 0.019 0.000 1.150 20 P CA 1.395 64.482 63.100 -0.022 0.000 0.843 20 P CB 0.264 31.924 31.700 -0.066 0.000 0.787 21 K N -1.027 119.395 120.400 0.038 0.000 2.399 21 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 21 K C 0.029 176.803 176.600 0.289 0.000 1.023 21 K CA -0.242 56.127 56.287 0.137 0.000 1.127 21 K CB 0.187 32.747 32.500 0.100 0.000 0.856 21 K HN 0.123 nan 8.250 nan 0.000 0.514 22 D N 0.756 121.325 120.400 0.281 0.000 2.313 22 D HA 0.230 4.870 4.640 -0.000 0.000 0.247 22 D C -0.204 176.239 176.300 0.239 0.000 1.094 22 D CA -0.047 54.165 54.000 0.355 0.000 0.925 22 D CB 1.178 42.255 40.800 0.461 0.000 1.188 22 D HN -0.024 nan 8.370 nan 0.000 0.430 23 I N 1.390 122.084 120.570 0.208 0.000 2.410 23 I HA 0.061 4.231 4.170 -0.000 0.000 0.286 23 I C 0.395 176.423 176.117 -0.148 0.000 1.009 23 I CA -0.834 60.500 61.300 0.056 0.000 1.111 23 I CB 1.433 39.464 38.000 0.053 0.000 1.262 23 I HN 0.002 nan 8.210 nan 0.000 0.443 24 E N 4.625 124.685 120.200 -0.234 0.000 2.820 24 E HA -0.043 4.307 4.350 -0.000 0.000 0.251 24 E C 1.222 177.252 176.600 -0.950 0.000 0.944 24 E CA 1.514 57.552 56.400 -0.603 0.000 0.955 24 E CB 0.550 30.071 29.700 -0.298 0.000 0.904 24 E HN 0.973 nan 8.360 nan 0.000 0.513 25 G N 4.166 111.711 108.800 -2.092 0.000 2.234 25 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 25 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 25 G C 1.019 175.705 174.900 -0.355 0.000 0.987 25 G CA 0.829 45.188 45.100 -1.235 0.000 0.625 25 G HN 0.544 nan 8.290 nan 0.000 0.532 26 K N -1.655 118.587 120.400 -0.263 0.000 2.493 26 K HA 0.533 4.853 4.320 -0.000 0.000 0.201 26 K C 0.013 176.904 176.600 0.486 0.000 1.355 26 K CA 0.369 56.795 56.287 0.231 0.000 0.953 26 K CB 0.931 33.478 32.500 0.077 0.000 1.316 26 K HN 0.332 nan 8.250 nan 0.000 0.522 27 L N 0.644 122.134 121.223 0.444 0.000 2.482 27 L HA 0.430 4.770 4.340 -0.000 0.000 0.263 27 L C -1.539 175.625 176.870 0.490 0.000 0.957 27 L CA -0.112 54.989 54.840 0.435 0.000 0.836 27 L CB 2.587 44.784 42.059 0.231 0.000 1.324 27 L HN -0.091 nan 8.230 nan 0.000 0.406 28 T N 2.156 116.926 114.554 0.360 0.000 2.916 28 T HA 0.331 4.681 4.350 -0.000 0.000 0.305 28 T C -0.505 174.289 174.700 0.156 0.000 1.119 28 T CA -0.171 62.099 62.100 0.284 0.000 1.008 28 T CB 0.813 69.669 68.868 -0.019 0.000 1.129 28 T HN 0.647 nan 8.240 nan 0.000 0.480 29 W N 2.572 123.957 121.300 0.143 0.000 2.905 29 W HA 0.384 5.044 4.660 0.000 0.000 0.251 29 W C 0.772 177.326 176.519 0.059 0.000 1.305 29 W CA -0.047 57.354 57.345 0.093 0.000 1.465 29 W CB 0.226 29.730 29.460 0.073 0.000 1.122 29 W HN 0.320 nan 8.180 nan 0.000 0.659 30 L N 0.481 121.844 121.223 0.234 0.000 2.599 30 L HA 0.388 4.728 4.340 -0.000 0.000 0.241 30 L C 1.684 178.533 176.870 -0.035 0.000 1.207 30 L CA -0.363 54.541 54.840 0.106 0.000 0.987 30 L CB 0.032 42.198 42.059 0.179 0.000 1.318 30 L HN -0.012 nan 8.230 nan 0.000 0.458 31 G N 0.792 109.619 108.800 0.045 0.000 2.459 31 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 31 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 31 G C 1.633 176.611 174.900 0.131 0.000 1.183 31 G CA 1.242 46.456 45.100 0.191 0.000 0.776 31 G HN 0.599 nan 8.290 nan 0.000 0.552 32 S N 0.297 116.042 115.700 0.076 0.000 2.442 32 S HA 0.019 4.489 4.470 -0.000 0.000 0.236 32 S C 1.917 176.457 174.600 -0.099 0.000 1.007 32 S CA 1.130 59.363 58.200 0.055 0.000 0.965 32 S CB -0.034 63.178 63.200 0.020 0.000 0.773 32 S HN 0.213 nan 8.310 nan 0.000 0.504 33 K N 0.651 120.925 120.400 -0.210 0.000 2.487 33 K HA 0.311 4.631 4.320 -0.000 0.000 0.192 33 K C 1.304 177.554 176.600 -0.584 0.000 1.027 33 K CA 0.309 56.380 56.287 -0.360 0.000 1.054 33 K CB 0.150 32.553 32.500 -0.162 0.000 0.824 33 K HN 0.445 nan 8.250 nan 0.000 0.510 34 V N -1.731 117.826 119.914 -0.594 0.000 3.102 34 V HA 0.128 4.247 4.120 -0.000 0.000 0.225 34 V C -0.061 175.625 176.094 -0.681 0.000 1.301 34 V CA -0.172 61.487 62.300 -1.068 0.000 1.308 34 V CB 0.240 30.941 31.823 -1.870 0.000 1.129 34 V HN 0.150 nan 8.190 nan 0.000 0.502 35 W N 1.438 122.643 121.300 -0.157 0.000 2.316 35 W HA 0.667 5.327 4.660 -0.000 0.000 0.311 35 W C 0.416 176.897 176.519 -0.063 0.000 1.217 35 W CA -0.078 57.259 57.345 -0.013 0.000 1.199 35 W CB 0.758 30.359 29.460 0.234 0.000 1.202 35 W HN -0.025 nan 8.180 nan 0.000 0.528 36 R N 1.869 122.405 120.500 0.059 0.000 2.744 36 R HA 0.259 4.599 4.340 -0.000 0.000 0.279 36 R C -1.180 174.985 176.300 -0.225 0.000 0.977 36 R CA -0.976 54.862 56.100 -0.436 0.000 0.906 36 R CB 1.032 30.788 30.300 -0.908 0.000 1.197 36 R HN 0.544 nan 8.270 nan 0.000 0.463 37 Y N -0.337 119.913 120.300 -0.083 0.000 3.078 37 Y HA -0.187 4.363 4.550 -0.000 0.000 0.202 37 Y C -2.107 173.774 175.900 -0.031 0.000 1.322 37 Y CA -0.201 57.868 58.100 -0.050 0.000 1.118 37 Y CB -2.150 36.280 38.460 -0.049 0.000 1.343 37 Y HN 0.460 nan 8.280 nan 0.000 0.499 38 P HA 0.121 nan 4.420 nan 0.000 0.268 38 P C -0.003 177.272 177.300 -0.042 0.000 1.205 38 P CA 0.391 63.457 63.100 -0.057 0.000 0.771 38 P CB 1.099 32.722 31.700 -0.129 0.000 0.858 39 E N 0.754 120.915 120.200 -0.064 0.000 2.266 39 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 39 E C -1.069 175.485 176.600 -0.077 0.000 0.879 39 E CA -1.117 55.251 56.400 -0.054 0.000 0.762 39 E CB 2.331 32.011 29.700 -0.033 0.000 1.199 39 E HN 0.114 nan 8.360 nan 0.000 0.422 40 V N 3.089 122.954 119.914 -0.081 0.000 2.531 40 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 40 V C -0.501 175.548 176.094 -0.075 0.000 1.034 40 V CA -0.664 61.579 62.300 -0.095 0.000 0.865 40 V CB 1.501 33.246 31.823 -0.130 0.000 0.995 40 V HN 0.709 nan 8.190 nan 0.000 0.424 41 R N 2.718 123.184 120.500 -0.057 0.000 2.692 41 R HA 0.747 5.087 4.340 -0.000 0.000 0.269 41 R C -1.908 174.364 176.300 -0.046 0.000 1.030 41 R CA -0.906 55.161 56.100 -0.054 0.000 0.882 41 R CB 1.806 32.078 30.300 -0.047 0.000 1.250 41 R HN 0.257 nan 8.270 nan 0.000 0.465 42 V N 2.282 122.166 119.914 -0.049 0.000 2.470 42 V HA 0.166 4.286 4.120 -0.000 0.000 0.276 42 V C 0.190 176.271 176.094 -0.021 0.000 1.040 42 V CA 0.333 62.611 62.300 -0.037 0.000 1.008 42 V CB 0.254 32.054 31.823 -0.040 0.000 0.990 42 V HN 0.857 nan 8.190 nan 0.000 0.477 43 E N 3.153 123.349 120.200 -0.006 0.000 2.393 43 E HA 0.503 4.853 4.350 -0.000 0.000 0.273 43 E C -0.653 175.952 176.600 0.008 0.000 0.918 43 E CA -1.036 55.365 56.400 0.001 0.000 0.773 43 E CB 1.878 31.587 29.700 0.014 0.000 1.275 43 E HN 0.605 nan 8.360 nan 0.000 0.451 44 E N 1.338 121.542 120.200 0.006 0.000 2.452 44 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 44 E C -0.482 176.128 176.600 0.016 0.000 0.987 44 E CA -0.464 55.941 56.400 0.009 0.000 0.926 44 E CB 0.884 30.587 29.700 0.005 0.000 0.934 44 E HN 0.438 nan 8.360 nan 0.000 0.452 45 V N 1.521 121.445 119.914 0.015 0.000 2.876 45 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 45 V C -2.517 173.582 176.094 0.008 0.000 1.085 45 V CA -2.284 60.024 62.300 0.014 0.000 0.945 45 V CB 1.245 33.076 31.823 0.013 0.000 1.017 45 V HN 0.694 nan 8.190 nan 0.000 0.428 46 P HA 0.182 nan 4.420 nan 0.000 0.269 46 P C -0.292 176.999 177.300 -0.016 0.000 1.215 46 P CA -0.047 63.049 63.100 -0.007 0.000 0.780 46 P CB 0.339 32.035 31.700 -0.008 0.000 0.898 47 E N 2.121 122.300 120.200 -0.034 0.000 2.529 47 E HA 0.015 4.365 4.350 -0.000 0.000 0.259 47 E C -1.899 174.666 176.600 -0.059 0.000 0.966 47 E CA -0.726 55.633 56.400 -0.068 0.000 0.937 47 E CB -0.810 28.833 29.700 -0.094 0.000 0.923 47 E HN 0.376 nan 8.360 nan 0.000 0.468 48 P HA 0.302 nan 4.420 nan 0.000 0.274 48 P C -0.582 176.680 177.300 -0.063 0.000 1.231 48 P CA -0.261 62.812 63.100 -0.045 0.000 0.790 48 P CB 0.739 32.428 31.700 -0.019 0.000 0.951 49 R N 1.069 121.543 120.500 -0.043 0.000 2.626 49 R HA 0.422 4.762 4.340 -0.000 0.000 0.274 49 R C -0.663 175.620 176.300 -0.028 0.000 1.031 49 R CA -0.846 55.229 56.100 -0.042 0.000 0.898 49 R CB 1.196 31.473 30.300 -0.038 0.000 1.222 49 R HN 0.350 nan 8.270 nan 0.000 0.455 50 I N 3.385 123.939 120.570 -0.027 0.000 2.664 50 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 50 I C 0.743 176.851 176.117 -0.014 0.000 1.154 50 I CA 1.064 62.353 61.300 -0.017 0.000 1.402 50 I CB 0.274 38.265 38.000 -0.015 0.000 1.395 50 I HN 0.810 nan 8.210 nan 0.000 0.545 51 E N 4.770 124.964 120.200 -0.010 0.000 2.539 51 E HA 0.175 4.524 4.350 -0.000 0.000 0.215 51 E C -0.074 176.524 176.600 -0.005 0.000 0.965 51 E CA 0.046 56.441 56.400 -0.007 0.000 1.019 51 E CB 0.841 30.538 29.700 -0.005 0.000 1.059 51 E HN 0.521 nan 8.360 nan 0.000 0.496 52 K N 0.560 120.957 120.400 -0.005 0.000 2.477 52 K HA 0.243 4.563 4.320 -0.000 0.000 0.255 52 K C -2.383 174.213 176.600 -0.006 0.000 0.952 52 K CA -1.940 54.344 56.287 -0.005 0.000 0.826 52 K CB 2.262 34.758 32.500 -0.005 0.000 1.331 52 K HN -0.285 nan 8.250 nan 0.000 0.437 53 P HA -0.098 nan 4.420 nan 0.000 0.230 53 P C 0.635 177.934 177.300 -0.002 0.000 1.158 53 P CA 0.953 64.051 63.100 -0.003 0.000 0.769 53 P CB -0.038 31.659 31.700 -0.004 0.000 0.807 54 T N -4.369 110.178 114.554 -0.011 0.000 3.107 54 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 54 T C 0.553 175.243 174.700 -0.017 0.000 1.096 54 T CA -0.116 61.973 62.100 -0.019 0.000 1.012 54 T CB -0.338 68.501 68.868 -0.047 0.000 0.977 54 T HN 0.144 nan 8.240 nan 0.000 0.527 55 E N 1.489 121.682 120.200 -0.011 0.000 2.283 55 E HA 0.612 4.962 4.350 -0.000 0.000 0.271 55 E C -0.153 176.435 176.600 -0.019 0.000 1.031 55 E CA -0.843 55.548 56.400 -0.015 0.000 0.868 55 E CB 1.519 31.213 29.700 -0.010 0.000 1.094 55 E HN 0.569 nan 8.360 nan 0.000 0.401 56 I N -1.617 118.926 120.570 -0.045 0.000 3.002 56 I HA 0.596 4.766 4.170 -0.000 0.000 0.310 56 I C -0.897 175.194 176.117 -0.043 0.000 1.087 56 I CA -1.146 60.108 61.300 -0.076 0.000 1.017 56 I CB 1.651 39.514 38.000 -0.227 0.000 1.226 56 I HN 0.381 nan 8.210 nan 0.000 0.443 57 I N 4.002 124.556 120.570 -0.026 0.000 2.465 57 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 57 I C -0.851 175.303 176.117 0.063 0.000 1.014 57 I CA -0.529 60.786 61.300 0.024 0.000 1.093 57 I CB 2.221 40.232 38.000 0.017 0.000 1.267 57 I HN 0.455 nan 8.210 nan 0.000 0.431 58 I N 5.941 126.574 120.570 0.105 0.000 2.378 58 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 58 I C 0.051 176.232 176.117 0.107 0.000 0.992 58 I CA -0.697 60.669 61.300 0.111 0.000 1.154 58 I CB 1.701 39.809 38.000 0.180 0.000 1.315 58 I HN 0.458 nan 8.210 nan 0.000 0.448 59 K N 6.339 126.760 120.400 0.035 0.000 2.338 59 K HA 0.312 4.632 4.320 -0.000 0.000 0.290 59 K C -0.782 175.678 176.600 -0.234 0.000 1.069 59 K CA -0.410 55.723 56.287 -0.257 0.000 0.941 59 K CB 0.609 32.978 32.500 -0.220 0.000 1.023 59 K HN 0.412 nan 8.250 nan 0.000 0.477 60 V N 5.902 125.662 119.914 -0.258 0.000 2.585 60 V HA -0.003 4.117 4.120 -0.000 0.000 0.296 60 V C 1.155 177.123 176.094 -0.210 0.000 1.035 60 V CA 0.124 62.346 62.300 -0.131 0.000 1.084 60 V CB 1.163 32.908 31.823 -0.131 0.000 0.953 60 V HN 0.818 nan 8.190 nan 0.000 0.483 61 K N 2.815 123.086 120.400 -0.215 0.000 2.287 61 K HA 0.450 4.770 4.320 -0.000 0.000 0.199 61 K C 0.384 176.909 176.600 -0.124 0.000 1.061 61 K CA 0.858 56.945 56.287 -0.334 0.000 0.976 61 K CB 1.066 33.023 32.500 -0.904 0.000 0.898 61 K HN 0.764 nan 8.250 nan 0.000 0.492 62 A N 0.221 123.037 122.820 -0.007 0.000 2.547 62 A HA 0.538 4.858 4.320 -0.000 0.000 0.297 62 A C -1.491 176.131 177.584 0.063 0.000 1.056 62 A CA -0.688 51.374 52.037 0.042 0.000 0.688 62 A CB 1.499 20.546 19.000 0.078 0.000 1.282 62 A HN 0.165 nan 8.150 nan 0.000 0.400 63 C N 1.745 121.068 119.300 0.038 0.000 2.607 63 C HA 0.747 5.207 4.460 -0.000 0.000 0.350 63 C C 0.620 175.605 174.990 -0.008 0.000 1.101 63 C CA 0.323 59.297 59.018 -0.072 0.000 1.282 63 C CB 0.356 27.884 27.740 -0.353 0.000 1.825 63 C HN 1.541 nan 8.230 nan 0.000 0.460 64 G N 4.979 113.736 108.800 -0.073 0.000 2.415 64 G HA2 0.536 4.496 3.960 -0.000 0.000 0.269 64 G HA3 0.536 4.496 3.960 -0.000 0.000 0.269 64 G C -0.371 174.563 174.900 0.058 0.000 1.209 64 G CA -0.453 44.647 45.100 0.001 0.000 0.835 64 G HN 0.886 nan 8.290 nan 0.000 0.534 65 I N 1.077 121.766 120.570 0.198 0.000 2.416 65 I HA 0.136 4.306 4.170 -0.000 0.000 0.288 65 I C 0.669 176.814 176.117 0.047 0.000 1.051 65 I CA -0.294 61.136 61.300 0.217 0.000 1.375 65 I CB 0.883 38.957 38.000 0.123 0.000 1.407 65 I HN 0.335 nan 8.210 nan 0.000 0.516 66 C N 5.180 124.480 119.300 0.001 0.000 2.370 66 C HA 0.501 4.961 4.460 -0.000 0.000 0.354 66 C C 1.923 176.923 174.990 0.015 0.000 1.218 66 C CA -0.238 58.791 59.018 0.018 0.000 2.154 66 C CB 0.638 28.411 27.740 0.055 0.000 2.391 66 C HN 1.031 nan 8.230 nan 0.000 0.540 67 G N 2.888 111.691 108.800 0.004 0.000 2.485 67 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.221 67 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.221 67 G C 1.638 176.412 174.900 -0.211 0.000 1.115 67 G CA 1.379 46.394 45.100 -0.143 0.000 0.751 67 G HN 0.783 nan 8.290 nan 0.000 0.567 68 S N 0.542 116.293 115.700 0.086 0.000 2.368 68 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 68 S C 2.043 176.635 174.600 -0.014 0.000 1.030 68 S CA 1.336 59.640 58.200 0.174 0.000 0.999 68 S CB -0.220 63.194 63.200 0.356 0.000 0.844 68 S HN 0.450 nan 8.310 nan 0.000 0.459 69 D N 1.139 121.514 120.400 -0.042 0.000 2.097 69 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 69 D C 2.152 178.415 176.300 -0.061 0.000 0.989 69 D CA 0.963 54.915 54.000 -0.080 0.000 0.827 69 D CB -0.618 40.187 40.800 0.008 0.000 0.966 69 D HN 0.220 nan 8.370 nan 0.000 0.456 70 V N 1.807 121.671 119.914 -0.083 0.000 2.278 70 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 70 V C 1.320 177.420 176.094 0.010 0.000 1.062 70 V CA 1.551 63.799 62.300 -0.087 0.000 1.038 70 V CB -0.671 31.053 31.823 -0.166 0.000 0.646 70 V HN 0.265 nan 8.190 nan 0.000 0.447 74 Q N 1.453 121.301 119.800 0.080 0.000 2.230 74 Q HA 0.597 4.937 4.340 -0.000 0.000 0.253 74 Q C -0.086 175.977 176.000 0.104 0.000 0.919 74 Q CA 0.280 56.141 55.803 0.098 0.000 0.908 74 Q CB 1.256 30.085 28.738 0.152 0.000 1.245 74 Q HN 0.521 nan 8.270 nan 0.000 0.437 75 T N -0.229 114.372 114.554 0.078 0.000 2.932 75 T HA 0.431 4.781 4.350 -0.000 0.000 0.289 75 T C -0.230 174.511 174.700 0.070 0.000 1.039 75 T CA -0.828 61.313 62.100 0.068 0.000 1.024 75 T CB 1.258 70.143 68.868 0.028 0.000 1.090 75 T HN 0.687 nan 8.240 nan 0.000 0.496 76 D N 0.451 120.897 120.400 0.077 0.000 2.398 76 D HA 0.145 4.785 4.640 -0.000 0.000 0.264 76 D C 0.947 177.286 176.300 0.066 0.000 1.263 76 D CA -0.568 53.474 54.000 0.069 0.000 1.037 76 D CB 0.143 40.987 40.800 0.074 0.000 1.101 76 D HN 0.723 nan 8.370 nan 0.000 0.551 77 E N -1.147 119.091 120.200 0.063 0.000 2.418 77 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 77 E C 0.630 177.276 176.600 0.077 0.000 1.026 77 E CA 0.700 57.137 56.400 0.062 0.000 0.862 77 E CB -0.047 29.683 29.700 0.051 0.000 0.799 77 E HN 0.412 nan 8.360 nan 0.000 0.518 78 E N -0.691 119.565 120.200 0.094 0.000 2.481 78 E HA 0.132 4.482 4.350 -0.000 0.000 0.198 78 E C 0.953 177.515 176.600 -0.063 0.000 1.027 78 E CA 0.422 56.884 56.400 0.104 0.000 0.900 78 E CB 0.996 30.826 29.700 0.216 0.000 0.993 78 E HN 0.286 nan 8.360 nan 0.000 0.482 79 G N 0.044 108.790 108.800 -0.091 0.000 2.176 79 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 79 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 79 G C -0.261 174.345 174.900 -0.491 0.000 0.979 79 G CA -0.189 44.712 45.100 -0.331 0.000 0.641 79 G HN 0.266 nan 8.290 nan 0.000 0.530 80 Y N 1.436 121.625 120.300 -0.185 0.000 2.359 80 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 80 Y C 1.784 177.674 175.900 -0.017 0.000 1.143 80 Y CA -0.414 57.617 58.100 -0.115 0.000 1.318 80 Y CB 0.429 38.826 38.460 -0.105 0.000 1.234 80 Y HN 0.479 nan 8.280 nan 0.000 0.522 81 I N 1.301 121.985 120.570 0.191 0.000 3.003 81 I HA -0.101 4.069 4.170 -0.000 0.000 0.294 81 I C 0.381 176.620 176.117 0.202 0.000 1.237 81 I CA 0.143 61.569 61.300 0.210 0.000 1.417 81 I CB 0.628 38.812 38.000 0.307 0.000 1.340 81 I HN 0.714 nan 8.210 nan 0.000 0.594 82 L N 3.860 125.198 121.223 0.192 0.000 2.209 82 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 82 L C 0.877 177.830 176.870 0.138 0.000 1.094 82 L CA 0.317 55.224 54.840 0.113 0.000 0.790 82 L CB -0.384 41.698 42.059 0.038 0.000 0.932 82 L HN 0.662 nan 8.230 nan 0.000 0.447 83 Y N 3.938 124.341 120.300 0.171 0.000 2.745 83 Y HA 0.007 4.557 4.550 -0.000 0.000 0.335 83 Y C -1.468 174.529 175.900 0.162 0.000 1.212 83 Y CA -2.105 56.121 58.100 0.210 0.000 1.535 83 Y CB 0.561 39.208 38.460 0.311 0.000 1.220 83 Y HN -0.048 nan 8.280 nan 0.000 0.531 84 P HA 0.123 nan 4.420 nan 0.000 0.245 84 P C 0.484 177.583 177.300 -0.335 0.000 1.203 84 P CA 0.720 63.631 63.100 -0.315 0.000 0.792 84 P CB 0.559 32.119 31.700 -0.233 0.000 0.997 85 G N 0.510 108.888 108.800 -0.703 0.000 2.736 85 G HA2 0.392 4.352 3.960 -0.000 0.000 0.229 85 G HA3 0.392 4.352 3.960 -0.000 0.000 0.229 85 G C -0.858 174.042 174.900 0.000 0.000 1.380 85 G CA -0.599 44.339 45.100 -0.270 0.000 1.040 85 G HN 0.141 nan 8.290 nan 0.000 0.568 86 L N 1.689 122.824 121.223 -0.147 0.000 2.615 86 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 86 L C 0.282 177.109 176.870 -0.072 0.000 1.183 86 L CA 0.482 55.085 54.840 -0.396 0.000 0.933 86 L CB -0.325 41.114 42.059 -1.033 0.000 1.199 86 L HN 0.605 nan 8.230 nan 0.000 0.487 87 T N 1.897 116.401 114.554 -0.083 0.000 3.071 87 T HA 0.701 5.051 4.350 -0.000 0.000 0.311 87 T C -0.218 174.313 174.700 -0.282 0.000 1.042 87 T CA -0.244 61.696 62.100 -0.267 0.000 1.028 87 T CB 1.470 70.154 68.868 -0.307 0.000 1.068 87 T HN 0.816 nan 8.240 nan 0.000 0.451 88 G N 2.529 111.025 108.800 -0.507 0.000 3.164 88 G HA2 0.585 4.545 3.960 -0.000 0.000 0.312 88 G HA3 0.585 4.545 3.960 -0.000 0.000 0.312 88 G C -1.025 173.646 174.900 -0.381 0.000 1.530 88 G CA -0.586 44.386 45.100 -0.214 0.000 1.079 88 G HN 0.508 nan 8.290 nan 0.000 0.527 89 F N 2.301 121.980 119.950 -0.451 0.000 2.399 89 F HA 0.566 5.093 4.527 -0.000 0.000 0.328 89 F C -1.422 174.192 175.800 -0.309 0.000 1.084 89 F CA -3.065 54.565 58.000 -0.616 0.000 1.053 89 F CB 1.462 39.778 39.000 -1.139 0.000 1.209 89 F HN 0.212 nan 8.300 nan 0.000 0.502 90 P HA 0.330 nan 4.420 nan 0.000 0.274 90 P C -1.069 176.147 177.300 -0.140 0.000 1.231 90 P CA -0.159 62.761 63.100 -0.299 0.000 0.790 90 P CB 2.186 33.487 31.700 -0.665 0.000 0.951 91 V N 1.070 120.904 119.914 -0.133 0.000 3.087 91 V HA 0.289 4.409 4.120 -0.000 0.000 0.306 91 V C -0.521 175.510 176.094 -0.105 0.000 1.187 91 V CA -0.519 61.740 62.300 -0.067 0.000 0.999 91 V CB 2.523 34.358 31.823 0.021 0.000 1.049 91 V HN 0.603 nan 8.190 nan 0.000 0.431 92 T N 6.565 121.072 114.554 -0.079 0.000 2.834 92 T HA 0.441 4.791 4.350 -0.000 0.000 0.298 92 T C 0.057 174.717 174.700 -0.066 0.000 0.966 92 T CA 0.191 62.253 62.100 -0.064 0.000 1.141 92 T CB 0.120 68.953 68.868 -0.057 0.000 0.905 92 T HN 0.460 nan 8.240 nan 0.000 0.535 93 L N 2.306 123.517 121.223 -0.020 0.000 2.456 93 L HA 0.664 5.004 4.340 -0.000 0.000 0.257 93 L C 1.012 177.872 176.870 -0.017 0.000 1.162 93 L CA -0.423 54.420 54.840 0.005 0.000 0.808 93 L CB 0.494 42.611 42.059 0.098 0.000 1.136 93 L HN 0.899 nan 8.230 nan 0.000 0.466 94 G N 0.627 109.271 108.800 -0.260 0.000 3.363 94 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.685 94 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.685 94 G C -0.474 174.153 174.900 -0.454 0.000 1.199 94 G CA -0.154 44.415 45.100 -0.885 0.000 0.946 94 G HN 1.089 nan 8.290 nan 0.000 0.558 95 H N -0.045 118.831 119.070 -0.324 0.000 3.566 95 H HA 0.243 4.799 4.556 -0.000 0.000 0.259 95 H C -0.214 175.195 175.328 0.135 0.000 1.184 95 H CA 0.238 56.270 56.048 -0.025 0.000 1.107 95 H CB 0.809 30.618 29.762 0.079 0.000 1.726 95 H HN 0.505 nan 8.280 nan 0.000 0.743 96 E N 1.982 122.071 120.200 -0.184 0.000 2.400 96 E HA 0.315 4.665 4.350 -0.000 0.000 0.232 96 E C -1.215 175.402 176.600 0.027 0.000 0.988 96 E CA -0.639 55.725 56.400 -0.059 0.000 0.823 96 E CB 0.772 30.367 29.700 -0.174 0.000 1.246 96 E HN 0.346 nan 8.360 nan 0.000 0.441 97 F N -0.483 119.407 119.950 -0.100 0.000 2.643 97 F HA 0.749 5.276 4.527 -0.000 0.000 0.314 97 F C -0.817 174.983 175.800 -0.000 0.000 1.096 97 F CA -1.025 56.922 58.000 -0.088 0.000 0.953 97 F CB 1.422 40.339 39.000 -0.138 0.000 1.345 97 F HN 0.043 nan 8.300 nan 0.000 0.468 98 S N 0.355 116.043 115.700 -0.020 0.000 2.607 98 S HA 1.021 5.491 4.470 -0.000 0.000 0.273 98 S C -0.776 173.934 174.600 0.182 0.000 1.148 98 S CA -0.257 57.916 58.200 -0.045 0.000 0.833 98 S CB 1.445 64.705 63.200 0.100 0.000 1.130 98 S HN 2.031 nan 8.310 nan 0.000 0.470 99 G N -0.388 108.530 108.800 0.198 0.000 2.427 99 G HA2 0.604 4.564 3.960 -0.000 0.000 0.306 99 G HA3 0.604 4.564 3.960 -0.000 0.000 0.306 99 G C -1.160 173.840 174.900 0.167 0.000 1.280 99 G CA -0.013 45.117 45.100 0.049 0.000 0.837 99 G HN 1.910 nan 8.290 nan 0.000 0.482 100 V N -1.241 118.695 119.914 0.038 0.000 2.581 100 V HA 0.798 4.918 4.120 -0.000 0.000 0.303 100 V C 0.285 176.417 176.094 0.063 0.000 1.041 100 V CA -1.021 61.341 62.300 0.103 0.000 0.907 100 V CB 1.341 33.225 31.823 0.102 0.000 0.994 100 V HN 0.814 nan 8.190 nan 0.000 0.442 101 V N 5.175 125.121 119.914 0.053 0.000 2.585 101 V HA 0.139 4.259 4.120 -0.000 0.000 0.296 101 V C 1.306 177.433 176.094 0.055 0.000 1.035 101 V CA 0.795 63.102 62.300 0.011 0.000 1.084 101 V CB 1.001 32.802 31.823 -0.036 0.000 0.953 101 V HN 1.135 nan 8.190 nan 0.000 0.483 102 V N 0.652 120.604 119.914 0.063 0.000 3.604 102 V HA 0.514 4.634 4.120 -0.000 0.000 0.277 102 V C 0.436 176.554 176.094 0.040 0.000 1.399 102 V CA 0.294 62.639 62.300 0.075 0.000 1.034 102 V CB 0.134 32.040 31.823 0.139 0.000 0.824 102 V HN 0.822 nan 8.190 nan 0.000 0.439 103 E N 0.061 120.275 120.200 0.023 0.000 2.390 103 E HA 0.787 5.137 4.350 -0.000 0.000 0.280 103 E C -1.446 175.158 176.600 0.006 0.000 0.992 103 E CA -0.163 56.242 56.400 0.009 0.000 0.790 103 E CB 2.571 32.264 29.700 -0.013 0.000 1.248 103 E HN 0.472 nan 8.360 nan 0.000 0.447 104 A N 1.186 124.018 122.820 0.021 0.000 2.437 104 A HA 0.689 5.009 4.320 -0.000 0.000 0.293 104 A C -0.133 177.472 177.584 0.035 0.000 1.038 104 A CA -0.201 51.859 52.037 0.038 0.000 0.708 104 A CB 1.501 20.561 19.000 0.100 0.000 1.251 104 A HN 0.554 nan 8.150 nan 0.000 0.409 105 G N 1.854 110.670 108.800 0.027 0.000 2.636 105 G HA2 0.456 4.416 3.960 -0.000 0.000 0.246 105 G HA3 0.456 4.416 3.960 -0.000 0.000 0.246 105 G C -1.036 173.880 174.900 0.028 0.000 1.216 105 G CA -0.801 44.311 45.100 0.019 0.000 0.854 105 G HN 0.453 nan 8.290 nan 0.000 0.572 106 P HA -0.062 nan 4.420 nan 0.000 0.220 106 P C 0.775 178.082 177.300 0.011 0.000 1.148 106 P CA 1.200 64.308 63.100 0.013 0.000 0.803 106 P CB 0.361 32.064 31.700 0.006 0.000 0.782 107 E N -0.594 119.611 120.200 0.009 0.000 2.451 107 E HA 0.286 4.636 4.350 -0.000 0.000 0.194 107 E C 0.288 176.894 176.600 0.010 0.000 1.027 107 E CA -0.398 56.002 56.400 0.001 0.000 0.914 107 E CB 0.096 29.791 29.700 -0.008 0.000 1.054 107 E HN 0.105 nan 8.360 nan 0.000 0.461 108 A N 2.096 124.944 122.820 0.045 0.000 2.807 108 A HA 0.196 4.516 4.320 -0.000 0.000 0.307 108 A C -0.040 177.641 177.584 0.162 0.000 1.532 108 A CA -0.323 51.780 52.037 0.111 0.000 1.215 108 A CB -0.363 18.720 19.000 0.138 0.000 1.127 108 A HN 0.111 nan 8.150 nan 0.000 0.543 109 I N 1.860 122.450 120.570 0.034 0.000 2.395 109 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 109 I C 0.324 176.191 176.117 -0.418 0.000 1.023 109 I CA -0.501 60.713 61.300 -0.142 0.000 1.350 109 I CB 0.737 38.660 38.000 -0.128 0.000 1.409 109 I HN 0.522 nan 8.210 nan 0.000 0.507 110 N N 5.799 123.955 118.700 -0.907 0.000 2.408 110 N HA 0.146 4.886 4.740 -0.000 0.000 0.257 110 N C 1.033 176.213 175.510 -0.550 0.000 1.064 110 N CA -0.079 52.196 53.050 -1.292 0.000 0.952 110 N CB 0.730 38.320 38.487 -1.496 0.000 1.093 110 N HN 0.379 nan 8.380 nan 0.000 0.490 111 R N 2.240 122.487 120.500 -0.422 0.000 2.159 111 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 111 R C 1.785 178.006 176.300 -0.131 0.000 1.131 111 R CA 1.124 57.069 56.100 -0.257 0.000 0.982 111 R CB 0.024 30.120 30.300 -0.340 0.000 0.868 111 R HN 0.585 nan 8.270 nan 0.000 0.453 112 R N 0.478 120.905 120.500 -0.123 0.000 2.091 112 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 112 R C 1.666 177.928 176.300 -0.064 0.000 1.136 112 R CA 2.117 58.192 56.100 -0.041 0.000 0.959 112 R CB -0.046 30.242 30.300 -0.020 0.000 0.856 112 R HN 0.329 nan 8.270 nan 0.000 0.437 113 T N -3.563 110.917 114.554 -0.125 0.000 2.990 113 T HA 0.082 4.432 4.350 -0.000 0.000 0.250 113 T C 0.671 175.311 174.700 -0.099 0.000 1.041 113 T CA 0.336 62.376 62.100 -0.100 0.000 1.010 113 T CB 0.130 68.928 68.868 -0.117 0.000 1.003 113 T HN 0.368 nan 8.240 nan 0.000 0.499 114 N N 0.965 119.587 118.700 -0.131 0.000 2.741 114 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 114 N C -0.691 174.749 175.510 -0.116 0.000 1.112 114 N CA 0.971 53.950 53.050 -0.117 0.000 0.750 114 N CB -1.243 37.201 38.487 -0.072 0.000 1.119 114 N HN 0.702 nan 8.380 nan 0.000 0.561 115 K N -0.366 119.946 120.400 -0.147 0.000 2.352 115 K HA 0.432 4.752 4.320 -0.000 0.000 0.240 115 K C 0.072 176.573 176.600 -0.166 0.000 1.017 115 K CA -1.098 55.116 56.287 -0.121 0.000 0.851 115 K CB 1.299 33.748 32.500 -0.086 0.000 1.261 115 K HN 0.209 nan 8.250 nan 0.000 0.451 116 R N 1.037 121.483 120.500 -0.091 0.000 2.523 116 R HA -0.044 4.296 4.340 -0.000 0.000 0.281 116 R C -1.047 175.224 176.300 -0.048 0.000 0.969 116 R CA 0.272 56.345 56.100 -0.045 0.000 1.093 116 R CB -0.261 30.042 30.300 0.006 0.000 0.917 116 R HN 0.361 nan 8.270 nan 0.000 0.408 117 F N 3.139 123.077 119.950 -0.020 0.000 2.635 117 F HA -0.044 4.483 4.527 -0.000 0.000 0.379 117 F C 0.971 176.773 175.800 0.005 0.000 1.094 117 F CA 0.992 58.987 58.000 -0.008 0.000 1.300 117 F CB 0.426 39.423 39.000 -0.006 0.000 1.035 117 F HN 0.575 nan 8.300 nan 0.000 0.581 118 E N 3.384 123.712 120.200 0.213 0.000 2.301 118 E HA 0.311 4.661 4.350 -0.000 0.000 0.275 118 E C -0.229 176.462 176.600 0.152 0.000 1.030 118 E CA -0.717 55.766 56.400 0.139 0.000 0.852 118 E CB 1.121 30.878 29.700 0.095 0.000 1.060 118 E HN 0.397 nan 8.360 nan 0.000 0.401 119 I N 2.008 122.641 120.570 0.105 0.000 2.775 119 I HA -0.051 4.119 4.170 -0.000 0.000 0.290 119 I C 1.439 177.611 176.117 0.092 0.000 1.203 119 I CA 1.240 62.592 61.300 0.088 0.000 1.433 119 I CB 0.256 38.295 38.000 0.064 0.000 1.354 119 I HN 0.945 nan 8.210 nan 0.000 0.579 120 G N 4.234 113.092 108.800 0.096 0.000 2.195 120 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 120 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 120 G C 0.218 175.196 174.900 0.131 0.000 0.984 120 G CA 0.058 45.221 45.100 0.104 0.000 0.633 120 G HN 0.672 nan 8.290 nan 0.000 0.525 121 E N 2.742 123.032 120.200 0.149 0.000 2.351 121 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 121 E C -1.818 174.889 176.600 0.179 0.000 1.031 121 E CA -1.599 54.908 56.400 0.179 0.000 0.911 121 E CB 0.718 30.587 29.700 0.281 0.000 0.986 121 E HN 0.285 nan 8.360 nan 0.000 0.446 122 P HA 0.071 nan 4.420 nan 0.000 0.281 122 P C -1.006 176.381 177.300 0.145 0.000 1.252 122 P CA -0.317 62.901 63.100 0.196 0.000 0.778 122 P CB 1.001 32.737 31.700 0.061 0.000 0.895 123 V N 1.269 121.266 119.914 0.138 0.000 3.114 123 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 123 V C -0.123 175.959 176.094 -0.019 0.000 1.168 123 V CA -0.944 61.407 62.300 0.085 0.000 1.015 123 V CB 1.383 33.229 31.823 0.038 0.000 1.050 123 V HN 0.862 nan 8.190 nan 0.000 0.433 124 C N 0.776 120.060 119.300 -0.027 0.000 2.822 124 C HA 1.092 5.552 4.460 -0.000 0.000 0.341 124 C C 0.226 175.179 174.990 -0.063 0.000 1.301 124 C CA -0.038 58.846 59.018 -0.224 0.000 1.706 124 C CB 0.948 28.622 27.740 -0.111 0.000 2.178 124 C HN 2.195 nan 8.230 nan 0.000 0.481 125 A N 0.002 122.731 122.820 -0.152 0.000 2.539 125 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 125 A C -0.825 176.879 177.584 0.199 0.000 1.073 125 A CA -0.532 51.583 52.037 0.130 0.000 0.700 125 A CB 0.789 19.890 19.000 0.169 0.000 1.296 125 A HN 0.915 nan 8.150 nan 0.000 0.405 126 E N 1.165 121.375 120.200 0.017 0.000 2.383 126 E HA 0.219 4.569 4.350 -0.000 0.000 0.264 126 E C -0.081 176.619 176.600 0.166 0.000 1.050 126 E CA -0.341 56.029 56.400 -0.051 0.000 0.896 126 E CB 0.897 30.593 29.700 -0.007 0.000 0.982 126 E HN 0.605 nan 8.360 nan 0.000 0.424 130 W N 0.145 121.505 121.300 0.099 0.000 2.137 130 W HA 0.317 4.977 4.660 0.000 0.000 0.344 130 W C 1.359 177.971 176.519 0.154 0.000 1.286 130 W CA -0.262 57.153 57.345 0.117 0.000 1.240 130 W CB 0.220 29.742 29.460 0.103 0.000 1.141 130 W HN 0.654 nan 8.180 nan 0.000 0.579 131 C N -0.240 119.236 119.300 0.293 0.000 2.504 131 C HA 0.369 4.829 4.460 -0.000 0.000 0.279 131 C C 1.959 177.068 174.990 0.200 0.000 1.358 131 C CA 0.799 59.879 59.018 0.104 0.000 1.747 131 C CB -1.123 26.495 27.740 -0.203 0.000 2.037 131 C HN 1.259 nan 8.230 nan 0.000 0.503 132 G N 1.146 110.145 108.800 0.331 0.000 2.159 132 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 132 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 132 G C 0.364 175.379 174.900 0.191 0.000 0.977 132 G CA 1.380 46.685 45.100 0.342 0.000 0.652 132 G HN 1.155 nan 8.290 nan 0.000 0.531 133 H N -2.072 117.090 119.070 0.153 0.000 3.457 133 H HA 0.448 5.004 4.556 -0.000 0.000 0.255 133 H C 1.706 177.085 175.328 0.084 0.000 1.082 133 H CA 0.335 56.442 56.048 0.098 0.000 1.189 133 H CB -0.819 28.992 29.762 0.082 0.000 1.511 133 H HN 0.905 nan 8.280 nan 0.000 0.527 134 C N 0.447 119.704 119.300 -0.072 0.000 2.639 134 C HA 0.364 4.823 4.460 -0.000 0.000 0.360 134 C C 2.259 177.284 174.990 0.058 0.000 1.351 134 C CA -0.352 58.682 59.018 0.028 0.000 2.408 134 C CB 1.638 29.369 27.740 -0.015 0.000 2.517 134 C HN 0.773 nan 8.230 nan 0.000 0.696 135 R N 1.212 121.753 120.500 0.067 0.000 2.080 135 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 135 R C -0.706 175.649 176.300 0.092 0.000 1.137 135 R CA 2.225 58.368 56.100 0.071 0.000 0.943 135 R CB -1.498 28.839 30.300 0.061 0.000 0.846 135 R HN 0.661 nan 8.270 nan 0.000 0.431 136 P HA -0.140 nan 4.420 nan 0.000 0.215 136 P C 1.186 178.571 177.300 0.141 0.000 1.157 136 P CA 1.337 64.543 63.100 0.177 0.000 0.874 136 P CB -0.137 31.668 31.700 0.176 0.000 0.790 137 C N -0.504 118.837 119.300 0.069 0.000 2.413 137 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 137 C C 2.918 177.874 174.990 -0.057 0.000 1.236 137 C CA 1.500 60.511 59.018 -0.013 0.000 1.735 137 C CB -1.813 25.941 27.740 0.023 0.000 2.031 137 C HN 0.236 nan 8.230 nan 0.000 0.474 138 A N -0.186 122.634 122.820 -0.000 0.000 2.070 138 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 138 A C 1.899 179.461 177.584 -0.036 0.000 1.159 138 A CA 1.518 53.550 52.037 -0.008 0.000 0.656 138 A CB -0.505 18.515 19.000 0.034 0.000 0.800 138 A HN 0.768 nan 8.150 nan 0.000 0.453 139 E N -1.803 118.393 120.200 -0.006 0.000 2.478 139 E HA 0.255 4.605 4.350 -0.000 0.000 0.194 139 E C 0.976 177.356 176.600 -0.367 0.000 1.045 139 E CA 0.285 56.680 56.400 -0.007 0.000 0.868 139 E CB 0.013 29.873 29.700 0.266 0.000 0.885 139 E HN 0.727 nan 8.360 nan 0.000 0.505 140 G N 1.130 109.664 108.800 -0.444 0.000 2.131 140 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.201 140 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.201 140 G C -0.175 174.143 174.900 -0.969 0.000 1.000 140 G CA -0.454 44.206 45.100 -0.733 0.000 0.680 140 G HN 0.170 nan 8.290 nan 0.000 0.514 141 F N 0.600 120.501 119.950 -0.083 0.000 2.449 141 F HA 0.392 4.919 4.527 -0.000 0.000 0.329 141 F C -1.001 174.817 175.800 0.031 0.000 1.245 141 F CA -2.231 55.787 58.000 0.029 0.000 1.193 141 F CB 1.551 40.612 39.000 0.102 0.000 1.425 141 F HN -0.039 nan 8.300 nan 0.000 0.544 142 P HA -0.067 nan 4.420 nan 0.000 0.233 142 P C 0.651 177.986 177.300 0.058 0.000 1.167 142 P CA 0.913 63.965 63.100 -0.080 0.000 0.770 142 P CB 0.368 31.727 31.700 -0.568 0.000 0.837 143 N N -0.178 118.576 118.700 0.090 0.000 2.571 143 N HA -0.090 4.650 4.740 -0.000 0.000 0.189 143 N C 0.726 176.011 175.510 -0.376 0.000 1.154 143 N CA 0.825 53.822 53.050 -0.089 0.000 0.907 143 N CB -0.350 38.086 38.487 -0.085 0.000 0.977 143 N HN 0.486 nan 8.380 nan 0.000 0.449 144 H N -1.018 118.122 119.070 0.118 0.000 2.567 144 H HA 0.105 4.662 4.556 -0.000 0.000 0.267 144 H C 0.139 175.522 175.328 0.092 0.000 1.148 144 H CA -0.554 55.551 56.048 0.094 0.000 1.031 144 H CB -0.140 29.666 29.762 0.073 0.000 1.691 144 H HN 0.063 nan 8.280 nan 0.000 0.588 145 C N 2.315 121.706 119.300 0.153 0.000 2.465 145 C HA -0.072 4.388 4.460 -0.000 0.000 0.402 145 C C 1.818 176.876 174.990 0.114 0.000 1.448 145 C CA 0.462 59.564 59.018 0.140 0.000 1.589 145 C CB -0.177 27.672 27.740 0.182 0.000 2.535 145 C HN 0.606 nan 8.230 nan 0.000 0.600 146 E N 2.430 122.674 120.200 0.073 0.000 2.481 146 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 146 E C 0.235 176.870 176.600 0.058 0.000 1.047 146 E CA 0.515 56.938 56.400 0.039 0.000 0.867 146 E CB 0.077 29.790 29.700 0.022 0.000 0.858 146 E HN 0.658 nan 8.360 nan 0.000 0.513 147 N N 1.117 119.870 118.700 0.089 0.000 2.642 147 N HA 0.110 4.850 4.740 -0.000 0.000 0.308 147 N C -0.978 174.629 175.510 0.162 0.000 1.914 147 N CA -0.201 52.924 53.050 0.126 0.000 0.893 147 N CB 0.911 39.446 38.487 0.079 0.000 1.322 147 N HN 0.040 nan 8.380 nan 0.000 0.490 148 L N 1.068 122.432 121.223 0.237 0.000 2.417 148 L HA 0.348 4.688 4.340 -0.000 0.000 0.268 148 L C -0.022 176.919 176.870 0.118 0.000 1.158 148 L CA 0.236 55.188 54.840 0.186 0.000 0.819 148 L CB 0.503 42.701 42.059 0.231 0.000 1.112 148 L HN 0.133 nan 8.230 nan 0.000 0.458 149 N N 2.980 121.682 118.700 0.003 0.000 2.312 149 N HA 0.468 5.208 4.740 -0.000 0.000 0.296 149 N C -1.451 173.980 175.510 -0.131 0.000 1.193 149 N CA -0.655 52.356 53.050 -0.065 0.000 0.773 149 N CB 1.991 40.451 38.487 -0.044 0.000 1.435 149 N HN 0.572 nan 8.380 nan 0.000 0.484 150 E N 1.086 121.209 120.200 -0.128 0.000 2.260 150 E HA 0.216 4.566 4.350 -0.000 0.000 0.266 150 E C -0.912 175.706 176.600 0.029 0.000 0.887 150 E CA -0.760 55.574 56.400 -0.109 0.000 0.777 150 E CB 2.574 32.120 29.700 -0.257 0.000 1.205 150 E HN 0.276 nan 8.360 nan 0.000 0.414 151 L N 2.405 123.640 121.223 0.021 0.000 2.477 151 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 151 L C 1.082 178.036 176.870 0.140 0.000 1.157 151 L CA 1.601 56.469 54.840 0.046 0.000 0.889 151 L CB 0.109 42.191 42.059 0.038 0.000 1.158 151 L HN 0.871 nan 8.230 nan 0.000 0.473 152 G N 2.899 111.709 108.800 0.017 0.000 2.143 152 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.249 152 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.249 152 G C 0.381 175.071 174.900 -0.349 0.000 0.981 152 G CA 0.663 45.690 45.100 -0.121 0.000 0.665 152 G HN 0.620 nan 8.290 nan 0.000 0.528 153 F N -0.115 119.781 119.950 -0.090 0.000 2.347 153 F HA 0.252 4.779 4.527 0.000 0.000 0.266 153 F C 1.846 177.540 175.800 -0.175 0.000 0.884 153 F CA 0.636 58.556 58.000 -0.132 0.000 1.123 153 F CB -0.103 38.783 39.000 -0.190 0.000 1.098 153 F HN 0.230 nan 8.300 nan 0.000 0.803 154 N N -0.107 118.611 118.700 0.031 0.000 2.143 154 N HA 0.160 4.900 4.740 -0.000 0.000 0.222 154 N C -0.901 174.592 175.510 -0.029 0.000 1.264 154 N CA 0.405 53.427 53.050 -0.047 0.000 0.897 154 N CB 0.814 39.256 38.487 -0.076 0.000 1.092 154 N HN 0.057 nan 8.380 nan 0.000 0.516 155 V N 1.351 121.253 119.914 -0.021 0.000 2.656 155 V HA 0.264 4.384 4.120 -0.000 0.000 0.307 155 V C -0.793 175.275 176.094 -0.043 0.000 1.051 155 V CA -0.943 61.338 62.300 -0.031 0.000 0.893 155 V CB 2.008 33.807 31.823 -0.041 0.000 0.999 155 V HN -0.003 nan 8.190 nan 0.000 0.426 156 D N 3.118 123.488 120.400 -0.050 0.000 2.488 156 D HA 0.329 4.969 4.640 -0.000 0.000 0.238 156 D C 0.524 176.761 176.300 -0.106 0.000 1.138 156 D CA 0.839 54.798 54.000 -0.069 0.000 0.873 156 D CB 1.602 42.368 40.800 -0.057 0.000 1.183 156 D HN 0.751 nan 8.370 nan 0.000 0.458 157 G N 0.127 108.844 108.800 -0.139 0.000 3.039 157 G HA2 0.514 4.474 3.960 -0.000 0.000 0.159 157 G HA3 0.514 4.474 3.960 -0.000 0.000 0.159 157 G C 0.153 174.848 174.900 -0.342 0.000 1.284 157 G CA 0.075 45.036 45.100 -0.232 0.000 0.996 157 G HN 0.446 nan 8.290 nan 0.000 0.592 158 A N -1.253 121.273 122.820 -0.489 0.000 2.431 158 A HA 0.503 4.823 4.320 -0.000 0.000 0.239 158 A C 0.080 177.424 177.584 -0.401 0.000 1.230 158 A CA -0.319 51.342 52.037 -0.628 0.000 0.928 158 A CB 0.058 18.343 19.000 -1.191 0.000 1.006 158 A HN 0.266 nan 8.150 nan 0.000 0.520 159 F N 1.520 121.352 119.950 -0.198 0.000 2.679 159 F HA 0.552 5.079 4.527 -0.000 0.000 0.351 159 F C 0.853 176.572 175.800 -0.135 0.000 1.279 159 F CA 0.062 57.974 58.000 -0.147 0.000 1.227 159 F CB -0.517 38.405 39.000 -0.130 0.000 1.623 159 F HN 0.312 nan 8.300 nan 0.000 0.666 160 A N 1.290 124.112 122.820 0.003 0.000 2.536 160 A HA 0.548 4.868 4.320 -0.000 0.000 0.293 160 A C 0.622 178.150 177.584 -0.094 0.000 1.119 160 A CA -0.710 51.305 52.037 -0.037 0.000 0.654 160 A CB 0.826 19.792 19.000 -0.055 0.000 1.291 160 A HN 0.343 nan 8.150 nan 0.000 0.439 161 E N -1.158 118.985 120.200 -0.095 0.000 2.190 161 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 161 E C -0.869 175.387 176.600 -0.574 0.000 0.978 161 E CA 1.124 57.359 56.400 -0.276 0.000 0.839 161 E CB 0.136 29.751 29.700 -0.141 0.000 0.787 161 E HN 0.517 nan 8.360 nan 0.000 0.473 162 Y N -0.838 119.422 120.300 -0.067 0.000 2.534 162 Y HA 0.481 5.031 4.550 -0.000 0.000 0.345 162 Y C -0.724 175.113 175.900 -0.104 0.000 1.031 162 Y CA -1.071 56.986 58.100 -0.071 0.000 1.022 162 Y CB 2.210 40.639 38.460 -0.051 0.000 1.292 162 Y HN -0.272 nan 8.280 nan 0.000 0.459 163 V N 3.217 123.150 119.914 0.033 0.000 2.760 163 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 163 V C -1.343 174.744 176.094 -0.012 0.000 1.077 163 V CA -0.921 61.337 62.300 -0.069 0.000 0.910 163 V CB 1.910 33.552 31.823 -0.301 0.000 1.008 163 V HN 0.773 nan 8.190 nan 0.000 0.424 164 K N 5.214 125.603 120.400 -0.018 0.000 2.156 164 K HA 0.799 5.119 4.320 -0.000 0.000 0.271 164 K C -1.079 175.526 176.600 0.009 0.000 0.995 164 K CA -0.402 55.884 56.287 -0.001 0.000 0.890 164 K CB 1.709 34.205 32.500 -0.007 0.000 1.073 164 K HN 0.884 nan 8.250 nan 0.000 0.454 165 V N -0.152 119.783 119.914 0.035 0.000 3.087 165 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 165 V C -0.673 175.461 176.094 0.067 0.000 1.187 165 V CA -1.231 61.120 62.300 0.085 0.000 0.999 165 V CB 1.680 33.598 31.823 0.158 0.000 1.049 165 V HN 0.890 nan 8.190 nan 0.000 0.431 166 D N 1.771 122.244 120.400 0.122 0.000 2.443 166 D HA 0.295 4.935 4.640 -0.000 0.000 0.239 166 D C 1.298 177.537 176.300 -0.102 0.000 1.136 166 D CA 0.756 54.742 54.000 -0.024 0.000 0.879 166 D CB 2.179 42.888 40.800 -0.152 0.000 1.195 166 D HN 0.979 nan 8.370 nan 0.000 0.443 167 A N 4.588 127.347 122.820 -0.101 0.000 2.024 167 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 167 A C 1.939 179.460 177.584 -0.105 0.000 1.164 167 A CA 1.656 53.688 52.037 -0.010 0.000 0.643 167 A CB -0.382 18.716 19.000 0.163 0.000 0.806 167 A HN 0.764 nan 8.150 nan 0.000 0.451 168 K N -1.801 118.394 120.400 -0.343 0.000 2.442 168 K HA -0.106 4.214 4.320 -0.000 0.000 0.198 168 K C 0.830 177.120 176.600 -0.516 0.000 1.042 168 K CA 1.265 57.274 56.287 -0.463 0.000 0.958 168 K CB -0.354 31.806 32.500 -0.566 0.000 0.766 168 K HN 0.494 nan 8.250 nan 0.000 0.474 169 Y N 1.118 121.301 120.300 -0.195 0.000 2.478 169 Y HA 0.345 4.895 4.550 -0.000 0.000 0.261 169 Y C 1.057 176.899 175.900 -0.097 0.000 1.127 169 Y CA -0.547 57.471 58.100 -0.136 0.000 1.288 169 Y CB 0.216 38.587 38.460 -0.149 0.000 1.084 169 Y HN 0.111 nan 8.280 nan 0.000 0.530 170 A N -0.645 122.146 122.820 -0.048 0.000 2.306 170 A HA 0.575 4.895 4.320 -0.000 0.000 0.314 170 A C -1.435 176.091 177.584 -0.096 0.000 1.164 170 A CA -0.317 51.723 52.037 0.006 0.000 0.822 170 A CB 0.232 19.184 19.000 -0.081 0.000 1.130 170 A HN 0.373 nan 8.150 nan 0.000 0.496 171 W N 0.855 122.285 121.300 0.218 0.000 2.883 171 W HA 0.516 5.176 4.660 -0.000 0.000 0.335 171 W C 0.499 177.129 176.519 0.185 0.000 1.083 171 W CA -0.220 57.263 57.345 0.231 0.000 1.233 171 W CB 2.098 31.729 29.460 0.285 0.000 1.412 171 W HN 0.716 nan 8.180 nan 0.000 0.490 172 S N 2.630 118.571 115.700 0.401 0.000 2.562 172 S HA 0.265 4.735 4.470 -0.000 0.000 0.281 172 S C 0.300 175.004 174.600 0.173 0.000 1.333 172 S CA -0.007 58.351 58.200 0.264 0.000 1.052 172 S CB 0.441 63.759 63.200 0.196 0.000 0.884 172 S HN 0.586 nan 8.310 nan 0.000 0.506 173 L N 5.031 126.307 121.223 0.088 0.000 2.910 173 L HA 0.289 4.629 4.340 -0.000 0.000 0.252 173 L C 2.234 179.088 176.870 -0.028 0.000 1.195 173 L CA -0.352 54.481 54.840 -0.013 0.000 1.003 173 L CB -0.137 41.864 42.059 -0.097 0.000 1.328 173 L HN 0.642 nan 8.230 nan 0.000 0.540 174 R N 0.962 121.476 120.500 0.023 0.000 2.103 174 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 174 R C 1.577 177.881 176.300 0.007 0.000 1.142 174 R CA 1.548 57.659 56.100 0.018 0.000 0.960 174 R CB -0.147 30.177 30.300 0.040 0.000 0.858 174 R HN 0.512 nan 8.270 nan 0.000 0.439 175 E N 0.538 120.745 120.200 0.012 0.000 2.209 175 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 175 E C 1.887 178.498 176.600 0.019 0.000 0.993 175 E CA 0.827 57.236 56.400 0.014 0.000 0.819 175 E CB -0.124 29.583 29.700 0.012 0.000 0.745 175 E HN 0.328 nan 8.360 nan 0.000 0.477 176 L N 1.020 122.241 121.223 -0.004 0.000 2.478 176 L HA -0.005 4.335 4.340 -0.000 0.000 0.223 176 L C 0.668 177.573 176.870 0.058 0.000 1.140 176 L CA 0.252 55.119 54.840 0.044 0.000 0.842 176 L CB -0.366 41.635 42.059 -0.097 0.000 0.953 176 L HN 0.047 nan 8.230 nan 0.000 0.452 177 E N 0.711 120.914 120.200 0.003 0.000 2.415 177 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 177 E C 1.088 177.696 176.600 0.015 0.000 0.995 177 E CA 0.555 56.955 56.400 -0.001 0.000 0.915 177 E CB 0.435 30.132 29.700 -0.005 0.000 0.951 177 E HN 0.314 nan 8.360 nan 0.000 0.449 178 G N 2.032 110.838 108.800 0.010 0.000 2.166 178 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 178 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 178 G C 0.648 175.539 174.900 -0.015 0.000 0.986 178 G CA 0.483 45.583 45.100 -0.000 0.000 0.683 178 G HN 0.422 nan 8.290 nan 0.000 0.527 179 V N -1.974 117.937 119.914 -0.005 0.000 3.058 179 V HA 0.342 4.462 4.120 -0.000 0.000 0.233 179 V C 0.500 176.461 176.094 -0.222 0.000 1.255 179 V CA 0.772 63.021 62.300 -0.086 0.000 1.267 179 V CB 0.153 31.975 31.823 -0.003 0.000 1.049 179 V HN 0.230 nan 8.190 nan 0.000 0.486 180 Y N 2.549 122.812 120.300 -0.063 0.000 2.356 180 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 180 Y C 0.461 176.319 175.900 -0.071 0.000 0.958 180 Y CA -1.235 56.824 58.100 -0.069 0.000 1.196 180 Y CB 0.746 39.148 38.460 -0.096 0.000 1.137 180 Y HN 0.317 nan 8.280 nan 0.000 0.485 181 E N 1.956 122.189 120.200 0.056 0.000 2.277 181 E HA 0.626 4.976 4.350 -0.000 0.000 0.274 181 E C 0.713 177.348 176.600 0.057 0.000 1.022 181 E CA -0.269 56.154 56.400 0.038 0.000 0.853 181 E CB 1.664 31.374 29.700 0.017 0.000 1.086 181 E HN 0.743 nan 8.360 nan 0.000 0.397 182 G N 3.345 112.183 108.800 0.064 0.000 2.550 182 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.277 182 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.277 182 G C 0.334 175.332 174.900 0.165 0.000 1.190 182 G CA 0.358 45.522 45.100 0.106 0.000 0.971 182 G HN 0.686 nan 8.290 nan 0.000 0.559 183 D N 0.818 121.324 120.400 0.176 0.000 2.218 183 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 183 D C 2.571 178.980 176.300 0.182 0.000 0.976 183 D CA 1.105 55.248 54.000 0.239 0.000 0.853 183 D CB -0.203 40.680 40.800 0.137 0.000 0.939 183 D HN 0.503 nan 8.370 nan 0.000 0.481 184 R N 0.335 120.906 120.500 0.118 0.000 2.159 184 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 184 R C 2.402 178.730 176.300 0.046 0.000 1.131 184 R CA 0.354 56.524 56.100 0.116 0.000 0.982 184 R CB -0.469 29.929 30.300 0.164 0.000 0.868 184 R HN 0.260 nan 8.270 nan 0.000 0.453 185 L N 0.142 121.334 121.223 -0.053 0.000 2.093 185 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 185 L C 1.667 178.268 176.870 -0.448 0.000 1.085 185 L CA 1.463 56.112 54.840 -0.318 0.000 0.755 185 L CB -0.099 41.670 42.059 -0.482 0.000 0.904 185 L HN -0.020 nan 8.230 nan 0.000 0.435 186 F N -0.680 119.235 119.950 -0.058 0.000 2.367 186 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 186 F C 2.092 177.840 175.800 -0.087 0.000 1.094 186 F CA 0.701 58.660 58.000 -0.070 0.000 1.409 186 F CB -0.437 38.541 39.000 -0.036 0.000 1.064 186 F HN -0.031 nan 8.300 nan 0.000 0.528 187 L N -0.311 120.955 121.223 0.070 0.000 2.046 187 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 187 L C 2.747 179.561 176.870 -0.093 0.000 1.077 187 L CA 1.230 56.074 54.840 0.005 0.000 0.747 187 L CB -1.059 41.014 42.059 0.024 0.000 0.896 187 L HN 0.158 nan 8.230 nan 0.000 0.432 188 A N 0.437 123.129 122.820 -0.214 0.000 1.902 188 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 188 A C 2.423 179.823 177.584 -0.306 0.000 1.181 188 A CA 1.667 53.482 52.037 -0.371 0.000 0.623 188 A CB -1.307 17.171 19.000 -0.870 0.000 0.818 188 A HN 0.434 nan 8.150 nan 0.000 0.443 189 G N 0.115 108.753 108.800 -0.271 0.000 2.469 189 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 189 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 189 G C 1.917 176.713 174.900 -0.173 0.000 1.150 189 G CA 1.873 46.847 45.100 -0.210 0.000 0.763 189 G HN 0.940 nan 8.290 nan 0.000 0.561 190 S N -0.038 115.597 115.700 -0.108 0.000 2.481 190 S HA 0.151 4.621 4.470 -0.000 0.000 0.231 190 S C 2.023 176.559 174.600 -0.107 0.000 0.996 190 S CA 0.529 58.681 58.200 -0.081 0.000 0.942 190 S CB -0.145 63.044 63.200 -0.019 0.000 0.768 190 S HN 0.266 nan 8.310 nan 0.000 0.520 191 L N 0.956 122.096 121.223 -0.139 0.000 2.592 191 L HA 0.227 4.567 4.340 -0.000 0.000 0.227 191 L C 2.018 178.768 176.870 -0.200 0.000 1.127 191 L CA -0.062 54.696 54.840 -0.137 0.000 0.884 191 L CB -0.048 41.941 42.059 -0.116 0.000 1.065 191 L HN 0.184 nan 8.230 nan 0.000 0.457 192 V N -0.236 119.502 119.914 -0.292 0.000 2.358 192 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 192 V C 2.559 178.317 176.094 -0.561 0.000 1.047 192 V CA 1.757 63.764 62.300 -0.489 0.000 1.035 192 V CB -0.329 31.097 31.823 -0.663 0.000 0.658 192 V HN 0.487 nan 8.190 nan 0.000 0.452 193 E N 0.610 120.582 120.200 -0.381 0.000 2.023 193 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 193 E C 0.037 176.581 176.600 -0.094 0.000 1.003 193 E CA 2.225 58.495 56.400 -0.217 0.000 0.809 193 E CB -1.224 28.459 29.700 -0.027 0.000 0.755 193 E HN 0.468 nan 8.360 nan 0.000 0.449 194 P HA -0.082 nan 4.420 nan 0.000 0.217 194 P C 1.441 178.755 177.300 0.024 0.000 1.150 194 P CA 1.535 64.659 63.100 0.039 0.000 0.832 194 P CB -0.334 31.384 31.700 0.029 0.000 0.787 195 T N -0.158 114.367 114.554 -0.048 0.000 2.788 195 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 195 T C 2.096 176.804 174.700 0.012 0.000 1.044 195 T CA 1.712 63.791 62.100 -0.034 0.000 1.139 195 T CB -0.730 68.078 68.868 -0.101 0.000 0.867 195 T HN 0.151 nan 8.240 nan 0.000 0.454 196 S N 0.763 116.428 115.700 -0.059 0.000 2.402 196 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 196 S C 2.313 177.058 174.600 0.242 0.000 1.021 196 S CA 0.472 58.702 58.200 0.050 0.000 0.974 196 S CB -0.386 62.804 63.200 -0.018 0.000 0.800 196 S HN 0.285 nan 8.310 nan 0.000 0.484 197 V N 2.175 122.233 119.914 0.239 0.000 2.287 197 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 197 V C 2.679 178.892 176.094 0.197 0.000 1.053 197 V CA 1.812 64.264 62.300 0.255 0.000 1.027 197 V CB -1.260 30.708 31.823 0.243 0.000 0.646 197 V HN 0.542 nan 8.190 nan 0.000 0.447 198 A N -0.949 121.969 122.820 0.163 0.000 1.865 198 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 198 A C 2.180 179.850 177.584 0.144 0.000 1.191 198 A CA 2.256 54.373 52.037 0.134 0.000 0.623 198 A CB -0.902 18.161 19.000 0.105 0.000 0.826 198 A HN 0.601 nan 8.150 nan 0.000 0.444 199 Y N 1.013 121.340 120.300 0.045 0.000 2.165 199 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 199 Y C 2.336 178.267 175.900 0.052 0.000 1.155 199 Y CA 2.193 60.313 58.100 0.034 0.000 1.164 199 Y CB -0.483 37.982 38.460 0.009 0.000 0.978 199 Y HN 0.498 nan 8.280 nan 0.000 0.513 200 N N -0.041 118.852 118.700 0.322 0.000 2.120 200 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 200 N C 1.842 177.421 175.510 0.115 0.000 1.024 200 N CA 1.648 54.835 53.050 0.228 0.000 0.852 200 N CB -0.486 38.142 38.487 0.235 0.000 1.003 200 N HN 0.412 nan 8.380 nan 0.000 0.424 201 A N -0.040 122.848 122.820 0.113 0.000 1.898 201 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 201 A C 2.352 179.960 177.584 0.040 0.000 1.181 201 A CA 2.012 54.100 52.037 0.085 0.000 0.620 201 A CB -0.891 18.171 19.000 0.103 0.000 0.819 201 A HN 0.323 nan 8.150 nan 0.000 0.442 202 V N -3.197 116.715 119.914 -0.004 0.000 2.825 202 V HA 0.036 4.156 4.120 -0.000 0.000 0.246 202 V C 1.972 177.996 176.094 -0.115 0.000 1.068 202 V CA 0.944 63.215 62.300 -0.049 0.000 1.088 202 V CB -0.543 31.246 31.823 -0.056 0.000 0.733 202 V HN 0.324 nan 8.190 nan 0.000 0.468 203 I N 0.292 120.731 120.570 -0.218 0.000 2.512 203 I HA 0.074 4.244 4.170 -0.000 0.000 0.247 203 I C 2.547 178.602 176.117 -0.104 0.000 1.094 203 I CA 1.185 62.331 61.300 -0.256 0.000 1.427 203 I CB -0.821 36.798 38.000 -0.634 0.000 1.149 203 I HN 0.181 nan 8.210 nan 0.000 0.438 204 V N 1.341 121.222 119.914 -0.053 0.000 2.255 204 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 204 V C 2.742 178.806 176.094 -0.050 0.000 1.038 204 V CA 1.509 63.776 62.300 -0.055 0.000 1.008 204 V CB -0.550 31.206 31.823 -0.113 0.000 0.645 204 V HN 0.281 nan 8.190 nan 0.000 0.449 205 R N 0.613 121.101 120.500 -0.020 0.000 2.055 205 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 205 R C 2.433 178.742 176.300 0.016 0.000 1.135 205 R CA 1.448 57.550 56.100 0.004 0.000 0.959 205 R CB -1.440 28.883 30.300 0.038 0.000 0.854 205 R HN 0.543 nan 8.270 nan 0.000 0.431 206 G N -0.415 108.397 108.800 0.020 0.000 2.470 206 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 206 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 206 G C 0.969 175.879 174.900 0.016 0.000 1.121 206 G CA 1.147 46.265 45.100 0.031 0.000 0.766 206 G HN 0.546 nan 8.290 nan 0.000 0.553 207 G N -1.470 107.327 108.800 -0.005 0.000 2.157 207 G HA2 0.237 4.197 3.960 -0.000 0.000 0.248 207 G HA3 0.237 4.197 3.960 -0.000 0.000 0.248 207 G C 1.211 176.098 174.900 -0.021 0.000 0.979 207 G CA 0.605 45.701 45.100 -0.006 0.000 0.650 207 G HN 2.090 nan 8.290 nan 0.000 0.529 208 G N -0.563 108.210 108.800 -0.045 0.000 2.697 208 G HA2 0.175 4.135 3.960 -0.000 0.000 0.240 208 G HA3 0.175 4.135 3.960 -0.000 0.000 0.240 208 G C 0.152 175.029 174.900 -0.039 0.000 1.346 208 G CA 0.492 45.553 45.100 -0.064 0.000 0.887 208 G HN 2.139 nan 8.290 nan 0.000 0.569 209 I N -3.549 116.997 120.570 -0.040 0.000 3.174 209 I HA 0.843 5.013 4.170 -0.000 0.000 0.313 209 I C -0.070 176.033 176.117 -0.023 0.000 1.155 209 I CA -1.555 59.726 61.300 -0.031 0.000 0.977 209 I CB 2.087 40.062 38.000 -0.041 0.000 1.248 209 I HN 0.686 nan 8.210 nan 0.000 0.453 210 R N 1.873 122.362 120.500 -0.019 0.000 2.404 210 R HA 0.482 4.822 4.340 -0.000 0.000 0.291 210 R C -2.541 173.748 176.300 -0.020 0.000 1.025 210 R CA -1.597 54.494 56.100 -0.015 0.000 0.991 210 R CB 0.800 31.093 30.300 -0.011 0.000 1.053 210 R HN 0.378 nan 8.270 nan 0.000 0.479 211 P HA -0.050 nan 4.420 nan 0.000 0.262 211 P C 0.579 177.866 177.300 -0.022 0.000 1.182 211 P CA 0.989 64.077 63.100 -0.021 0.000 0.761 211 P CB 0.617 32.306 31.700 -0.017 0.000 0.795 212 G N 1.878 110.662 108.800 -0.027 0.000 2.232 212 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.226 212 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.226 212 G C 0.064 174.946 174.900 -0.030 0.000 0.996 212 G CA -0.342 44.742 45.100 -0.027 0.000 0.626 212 G HN 0.491 nan 8.290 nan 0.000 0.509 213 D N 1.328 121.708 120.400 -0.034 0.000 2.368 213 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 213 D C 0.484 176.751 176.300 -0.055 0.000 1.169 213 D CA 0.081 54.055 54.000 -0.043 0.000 0.906 213 D CB 0.377 41.150 40.800 -0.044 0.000 1.187 213 D HN 0.260 nan 8.370 nan 0.000 0.435 214 N N -0.324 118.332 118.700 -0.073 0.000 2.466 214 N HA 0.481 5.221 4.740 -0.000 0.000 0.294 214 N C -0.563 174.858 175.510 -0.148 0.000 1.129 214 N CA -0.546 52.447 53.050 -0.094 0.000 0.931 214 N CB 1.875 40.304 38.487 -0.096 0.000 1.193 214 N HN 0.200 nan 8.380 nan 0.000 0.500 215 V N -1.923 117.899 119.914 -0.152 0.000 2.925 215 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 215 V C -0.717 175.254 176.094 -0.206 0.000 1.104 215 V CA -0.798 61.379 62.300 -0.204 0.000 0.954 215 V CB 1.820 33.573 31.823 -0.116 0.000 1.022 215 V HN 0.244 nan 8.190 nan 0.000 0.427 216 V N 4.649 124.388 119.914 -0.292 0.000 2.531 216 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 216 V C -0.547 175.579 176.094 0.053 0.000 1.034 216 V CA -0.292 61.945 62.300 -0.105 0.000 0.865 216 V CB 1.556 33.319 31.823 -0.100 0.000 0.995 216 V HN 0.832 nan 8.190 nan 0.000 0.424 217 I N 5.752 126.389 120.570 0.113 0.000 2.378 217 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 217 I C -0.747 175.474 176.117 0.174 0.000 0.992 217 I CA -0.252 61.128 61.300 0.132 0.000 1.154 217 I CB 1.656 39.711 38.000 0.091 0.000 1.315 217 I HN 0.381 nan 8.210 nan 0.000 0.448 218 L N 6.561 127.884 121.223 0.166 0.000 2.276 218 L HA 0.843 5.183 4.340 -0.000 0.000 0.286 218 L C 0.324 177.252 176.870 0.097 0.000 1.024 218 L CA -0.226 54.686 54.840 0.120 0.000 0.826 218 L CB 1.075 43.170 42.059 0.060 0.000 1.211 218 L HN 0.788 nan 8.230 nan 0.000 0.422 219 G N 1.681 110.534 108.800 0.090 0.000 3.363 219 G HA2 0.205 4.165 3.960 -0.000 0.000 0.685 219 G HA3 0.205 4.165 3.960 -0.000 0.000 0.685 219 G C 0.007 174.959 174.900 0.087 0.000 1.199 219 G CA -0.509 44.642 45.100 0.085 0.000 0.946 219 G HN 0.881 nan 8.290 nan 0.000 0.558 220 G N 0.668 109.516 108.800 0.080 0.000 3.899 220 G HA2 0.673 4.633 3.960 -0.000 0.000 0.293 220 G HA3 0.673 4.633 3.960 -0.000 0.000 0.293 220 G C 0.957 175.898 174.900 0.068 0.000 1.054 220 G CA 0.973 46.117 45.100 0.073 0.000 0.846 220 G HN 1.375 nan 8.290 nan 0.000 0.525 221 G N 0.736 109.581 108.800 0.075 0.000 2.631 221 G HA2 0.342 4.302 3.960 -0.000 0.000 0.271 221 G HA3 0.342 4.302 3.960 -0.000 0.000 0.271 221 G C -0.778 174.163 174.900 0.068 0.000 1.302 221 G CA -0.676 44.468 45.100 0.073 0.000 1.002 221 G HN -0.002 nan 8.290 nan 0.000 0.519 222 P HA -0.132 nan 4.420 nan 0.000 0.216 222 P C 1.916 179.254 177.300 0.063 0.000 1.154 222 P CA 1.015 64.148 63.100 0.056 0.000 0.865 222 P CB 0.085 31.816 31.700 0.052 0.000 0.789 223 I N -0.980 119.639 120.570 0.082 0.000 2.202 223 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 223 I C 2.573 178.739 176.117 0.082 0.000 1.091 223 I CA 1.869 63.223 61.300 0.090 0.000 1.368 223 I CB -1.285 36.782 38.000 0.112 0.000 1.058 223 I HN -0.015 nan 8.210 nan 0.000 0.410 224 G N 0.833 109.682 108.800 0.083 0.000 2.442 224 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 224 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 224 G C 1.709 176.648 174.900 0.066 0.000 1.141 224 G CA 0.634 45.781 45.100 0.079 0.000 0.763 224 G HN 0.271 nan 8.290 nan 0.000 0.554 225 L N 0.440 121.698 121.223 0.059 0.000 2.109 225 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 225 L C 3.393 180.289 176.870 0.044 0.000 1.086 225 L CA 0.826 55.696 54.840 0.049 0.000 0.760 225 L CB -0.382 41.703 42.059 0.043 0.000 0.910 225 L HN 0.299 nan 8.230 nan 0.000 0.437 226 A N 0.231 123.077 122.820 0.044 0.000 1.902 226 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 226 A C 2.528 180.140 177.584 0.048 0.000 1.181 226 A CA 1.742 53.803 52.037 0.040 0.000 0.623 226 A CB -0.649 18.377 19.000 0.042 0.000 0.818 226 A HN 0.395 nan 8.150 nan 0.000 0.443 227 A N -0.631 122.220 122.820 0.052 0.000 1.933 227 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 227 A C 2.224 179.829 177.584 0.035 0.000 1.175 227 A CA 1.665 53.727 52.037 0.042 0.000 0.628 227 A CB -0.874 18.156 19.000 0.049 0.000 0.814 227 A HN 0.357 nan 8.150 nan 0.000 0.444 228 V N -0.162 119.777 119.914 0.041 0.000 2.255 228 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 228 V C 3.077 179.202 176.094 0.052 0.000 1.051 228 V CA 2.162 64.485 62.300 0.037 0.000 1.018 228 V CB -1.187 30.658 31.823 0.037 0.000 0.641 228 V HN 0.623 nan 8.190 nan 0.000 0.445 229 A N -0.398 122.461 122.820 0.064 0.000 1.898 229 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 229 A C 2.155 179.821 177.584 0.135 0.000 1.181 229 A CA 1.872 53.973 52.037 0.107 0.000 0.620 229 A CB -0.546 18.490 19.000 0.060 0.000 0.819 229 A HN 0.508 nan 8.150 nan 0.000 0.442 230 I N -0.323 120.291 120.570 0.073 0.000 2.179 230 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 230 I C 2.322 178.475 176.117 0.059 0.000 1.088 230 I CA 1.271 62.612 61.300 0.067 0.000 1.357 230 I CB -0.302 37.718 38.000 0.033 0.000 1.051 230 I HN 0.269 nan 8.210 nan 0.000 0.409 231 L N 0.091 121.329 121.223 0.024 0.000 2.156 231 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 231 L C 2.502 179.377 176.870 0.009 0.000 1.095 231 L CA 0.870 55.709 54.840 -0.002 0.000 0.770 231 L CB -0.448 41.597 42.059 -0.022 0.000 0.914 231 L HN 0.137 nan 8.230 nan 0.000 0.439 232 K N -0.383 120.034 120.400 0.030 0.000 2.025 232 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 232 K C 2.186 178.765 176.600 -0.035 0.000 1.049 232 K CA 1.452 57.734 56.287 -0.008 0.000 0.933 232 K CB -0.232 32.263 32.500 -0.008 0.000 0.714 232 K HN 0.285 nan 8.250 nan 0.000 0.438 233 H N -0.889 118.176 119.070 -0.009 0.000 2.457 233 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 233 H C 1.293 176.619 175.328 -0.004 0.000 1.092 233 H CA 1.310 57.358 56.048 0.000 0.000 1.309 233 H CB 0.140 29.913 29.762 0.018 0.000 1.382 233 H HN 0.316 nan 8.280 nan 0.000 0.535 234 A N -0.045 122.818 122.820 0.071 0.000 2.238 234 A HA 0.270 4.590 4.320 -0.000 0.000 0.208 234 A C 1.806 179.385 177.584 -0.008 0.000 1.177 234 A CA 0.885 52.935 52.037 0.021 0.000 0.804 234 A CB -0.078 18.914 19.000 -0.014 0.000 0.823 234 A HN 0.492 nan 8.150 nan 0.000 0.482 235 G N -1.812 106.973 108.800 -0.025 0.000 2.130 235 G HA2 0.152 4.112 3.960 -0.000 0.000 0.216 235 G HA3 0.152 4.112 3.960 -0.000 0.000 0.216 235 G C 0.311 175.188 174.900 -0.039 0.000 0.999 235 G CA 0.103 45.181 45.100 -0.038 0.000 0.686 235 G HN 1.537 nan 8.290 nan 0.000 0.515 236 A N 0.261 123.057 122.820 -0.040 0.000 2.520 236 A HA 0.710 5.030 4.320 -0.000 0.000 0.245 236 A C 1.639 179.196 177.584 -0.044 0.000 1.072 236 A CA 1.409 53.420 52.037 -0.043 0.000 0.761 236 A CB 0.692 19.665 19.000 -0.045 0.000 1.004 236 A HN 1.537 nan 8.150 nan 0.000 0.499 237 S N 2.109 117.785 115.700 -0.039 0.000 2.368 237 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 237 S C 0.773 175.355 174.600 -0.030 0.000 1.029 237 S CA 1.350 59.529 58.200 -0.034 0.000 0.988 237 S CB -0.244 62.940 63.200 -0.026 0.000 0.838 237 S HN 0.687 nan 8.310 nan 0.000 0.462 238 K N 1.003 121.389 120.400 -0.024 0.000 2.426 238 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 238 K C -1.792 174.796 176.600 -0.021 0.000 0.936 238 K CA -0.572 55.714 56.287 -0.003 0.000 0.801 238 K CB 2.414 34.940 32.500 0.043 0.000 1.139 238 K HN 0.013 nan 8.250 nan 0.000 0.424 239 V N 5.189 125.088 119.914 -0.026 0.000 2.384 239 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 239 V C -0.326 175.764 176.094 -0.006 0.000 1.020 239 V CA -0.693 61.591 62.300 -0.026 0.000 0.850 239 V CB 1.089 32.895 31.823 -0.028 0.000 0.987 239 V HN 0.645 nan 8.190 nan 0.000 0.436 240 I N 5.913 126.489 120.570 0.010 0.000 2.389 240 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 240 I C -0.709 175.455 176.117 0.079 0.000 0.999 240 I CA -0.580 60.748 61.300 0.047 0.000 1.129 240 I CB 1.907 39.938 38.000 0.051 0.000 1.288 240 I HN 0.457 nan 8.210 nan 0.000 0.444 241 L N 5.967 127.246 121.223 0.093 0.000 2.322 241 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 241 L C -0.350 176.621 176.870 0.170 0.000 1.014 241 L CA 0.154 55.067 54.840 0.122 0.000 0.815 241 L CB 1.880 43.989 42.059 0.084 0.000 1.247 241 L HN 0.545 nan 8.230 nan 0.000 0.421 242 S N 3.633 119.462 115.700 0.215 0.000 2.474 242 S HA 0.739 5.209 4.470 -0.000 0.000 0.321 242 S C -1.010 173.677 174.600 0.146 0.000 1.080 242 S CA -0.365 57.979 58.200 0.240 0.000 1.106 242 S CB 0.518 63.947 63.200 0.383 0.000 0.984 242 S HN 0.726 nan 8.310 nan 0.000 0.464 243 E N 5.566 125.840 120.200 0.124 0.000 2.397 243 E HA 0.388 4.738 4.350 -0.000 0.000 0.293 243 E C -2.520 174.130 176.600 0.084 0.000 0.930 243 E CA -1.321 55.133 56.400 0.091 0.000 0.793 243 E CB 1.491 31.241 29.700 0.084 0.000 1.259 243 E HN 0.317 nan 8.360 nan 0.000 0.406 244 P HA -0.101 nan 4.420 nan 0.000 0.217 244 P C 0.446 177.782 177.300 0.059 0.000 1.150 244 P CA 0.566 63.704 63.100 0.064 0.000 0.832 244 P CB 0.187 31.919 31.700 0.054 0.000 0.787 245 S N 0.266 116.000 115.700 0.057 0.000 2.481 245 S HA -0.018 4.452 4.470 -0.000 0.000 0.282 245 S C 1.389 176.019 174.600 0.051 0.000 1.243 245 S CA -0.355 57.877 58.200 0.052 0.000 1.078 245 S CB 0.033 63.264 63.200 0.052 0.000 0.916 245 S HN 0.125 nan 8.310 nan 0.000 0.495 246 E N 4.063 124.291 120.200 0.046 0.000 2.077 246 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 246 E C 1.758 178.381 176.600 0.039 0.000 0.989 246 E CA 1.326 57.752 56.400 0.043 0.000 0.800 246 E CB -0.121 29.603 29.700 0.039 0.000 0.746 246 E HN 0.650 nan 8.360 nan 0.000 0.452 247 V N 0.885 120.821 119.914 0.037 0.000 2.332 247 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 247 V C 2.291 178.406 176.094 0.036 0.000 1.055 247 V CA 2.154 64.474 62.300 0.034 0.000 1.038 247 V CB -0.325 31.518 31.823 0.034 0.000 0.651 247 V HN 0.251 nan 8.190 nan 0.000 0.450 248 R N -0.707 119.818 120.500 0.041 0.000 2.075 248 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 248 R C 2.555 178.882 176.300 0.044 0.000 1.126 248 R CA 1.716 57.843 56.100 0.045 0.000 0.963 248 R CB -0.339 29.992 30.300 0.052 0.000 0.858 248 R HN 0.471 nan 8.270 nan 0.000 0.435 249 R N 0.198 120.726 120.500 0.047 0.000 2.075 249 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 249 R C 1.852 178.171 176.300 0.031 0.000 1.126 249 R CA 1.255 57.382 56.100 0.046 0.000 0.963 249 R CB -0.257 30.075 30.300 0.054 0.000 0.858 249 R HN 0.240 nan 8.270 nan 0.000 0.435 250 N N 0.967 119.684 118.700 0.028 0.000 2.120 250 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 250 N C 1.891 177.411 175.510 0.016 0.000 1.024 250 N CA 1.024 54.086 53.050 0.019 0.000 0.852 250 N CB -0.264 38.234 38.487 0.020 0.000 1.003 250 N HN 0.182 nan 8.380 nan 0.000 0.424 251 L N 0.708 121.945 121.223 0.022 0.000 2.042 251 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 251 L C 2.353 179.235 176.870 0.021 0.000 1.076 251 L CA 1.124 55.977 54.840 0.022 0.000 0.749 251 L CB -0.536 41.539 42.059 0.027 0.000 0.893 251 L HN 0.137 nan 8.230 nan 0.000 0.432 252 A N -0.067 122.768 122.820 0.024 0.000 1.883 252 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 252 A C 2.299 179.885 177.584 0.004 0.000 1.186 252 A CA 1.568 53.618 52.037 0.021 0.000 0.624 252 A CB -0.329 18.689 19.000 0.030 0.000 0.822 252 A HN 0.238 nan 8.150 nan 0.000 0.444 253 K N -0.019 120.378 120.400 -0.005 0.000 2.032 253 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 253 K C 1.786 178.375 176.600 -0.018 0.000 1.048 253 K CA 1.577 57.849 56.287 -0.026 0.000 0.927 253 K CB -0.524 31.959 32.500 -0.028 0.000 0.712 253 K HN 0.672 nan 8.250 nan 0.000 0.441 254 E N 0.573 120.771 120.200 -0.003 0.000 2.153 254 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 254 E C 1.853 178.460 176.600 0.012 0.000 0.988 254 E CA 0.689 57.091 56.400 0.003 0.000 0.811 254 E CB -0.018 29.688 29.700 0.009 0.000 0.746 254 E HN 0.257 nan 8.360 nan 0.000 0.466 255 L N -0.803 120.431 121.223 0.018 0.000 2.591 255 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 255 L C 1.307 178.198 176.870 0.035 0.000 1.133 255 L CA 0.442 55.304 54.840 0.036 0.000 0.880 255 L CB 0.344 42.427 42.059 0.039 0.000 1.033 255 L HN 0.248 nan 8.230 nan 0.000 0.450 256 G N -0.301 108.500 108.800 0.002 0.000 2.154 256 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.186 256 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.186 256 G C 0.365 175.237 174.900 -0.046 0.000 1.000 256 G CA -0.219 44.867 45.100 -0.023 0.000 0.664 256 G HN 0.405 nan 8.290 nan 0.000 0.513 257 A N 0.342 123.139 122.820 -0.039 0.000 2.540 257 A HA 0.490 4.810 4.320 -0.000 0.000 0.239 257 A C 1.220 178.727 177.584 -0.129 0.000 1.061 257 A CA 1.009 53.011 52.037 -0.058 0.000 0.758 257 A CB 0.263 19.246 19.000 -0.029 0.000 0.991 257 A HN 0.289 nan 8.150 nan 0.000 0.502 258 D N 0.232 120.521 120.400 -0.184 0.000 2.213 258 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 258 D C -0.070 175.803 176.300 -0.711 0.000 0.961 258 D CA 1.217 54.977 54.000 -0.400 0.000 0.853 258 D CB 0.115 40.689 40.800 -0.377 0.000 0.967 258 D HN 0.711 nan 8.370 nan 0.000 0.496 259 H N -0.280 118.632 119.070 -0.263 0.000 2.806 259 H HA 0.385 4.941 4.556 -0.000 0.000 0.367 259 H C -0.495 174.719 175.328 -0.190 0.000 1.136 259 H CA -0.748 55.057 56.048 -0.404 0.000 1.178 259 H CB 2.594 31.772 29.762 -0.973 0.000 1.718 259 H HN -0.204 nan 8.280 nan 0.000 0.540 260 V N 0.670 120.590 119.914 0.011 0.000 2.680 260 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 260 V C -0.164 176.025 176.094 0.158 0.000 1.052 260 V CA -0.826 61.523 62.300 0.082 0.000 0.908 260 V CB 2.009 33.865 31.823 0.057 0.000 1.001 260 V HN 0.600 nan 8.190 nan 0.000 0.431 261 I N 2.806 123.489 120.570 0.189 0.000 2.436 261 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 261 I C -1.107 175.118 176.117 0.180 0.000 1.010 261 I CA -0.319 61.114 61.300 0.221 0.000 1.098 261 I CB 2.009 40.179 38.000 0.282 0.000 1.266 261 I HN 0.716 nan 8.210 nan 0.000 0.434 262 D N 9.145 129.633 120.400 0.148 0.000 2.411 262 D HA 0.212 4.852 4.640 -0.000 0.000 0.225 262 D C -1.586 174.789 176.300 0.124 0.000 1.156 262 D CA -2.395 51.676 54.000 0.119 0.000 0.874 262 D CB 1.425 42.279 40.800 0.091 0.000 1.034 262 D HN 0.223 nan 8.370 nan 0.000 0.502 263 P HA -0.109 nan 4.420 nan 0.000 0.226 263 P C 1.139 178.490 177.300 0.086 0.000 1.153 263 P CA 0.844 64.022 63.100 0.131 0.000 0.777 263 P CB 0.007 31.761 31.700 0.090 0.000 0.794 264 T N -3.050 111.545 114.554 0.069 0.000 2.951 264 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 264 T C 1.731 176.463 174.700 0.053 0.000 1.073 264 T CA 1.026 63.158 62.100 0.053 0.000 1.134 264 T CB -0.280 68.616 68.868 0.046 0.000 0.884 264 T HN -0.019 nan 8.240 nan 0.000 0.479 265 K N 0.518 120.954 120.400 0.061 0.000 2.391 265 K HA 0.383 4.703 4.320 -0.000 0.000 0.197 265 K C 0.273 176.905 176.600 0.054 0.000 1.087 265 K CA 0.212 56.531 56.287 0.053 0.000 1.012 265 K CB 0.853 33.384 32.500 0.052 0.000 0.925 265 K HN 0.563 nan 8.250 nan 0.000 0.547 266 E N -0.066 120.176 120.200 0.070 0.000 2.336 266 E HA 0.240 4.590 4.350 -0.000 0.000 0.267 266 E C -1.133 175.514 176.600 0.078 0.000 0.906 266 E CA -1.015 55.422 56.400 0.063 0.000 0.781 266 E CB 1.149 30.891 29.700 0.071 0.000 1.261 266 E HN -0.121 nan 8.360 nan 0.000 0.436 267 N N 2.053 120.783 118.700 0.050 0.000 2.402 267 N HA 0.010 4.750 4.740 -0.000 0.000 0.252 267 N C -0.021 175.542 175.510 0.087 0.000 1.118 267 N CA 0.040 53.129 53.050 0.066 0.000 0.945 267 N CB 0.260 38.759 38.487 0.021 0.000 1.147 267 N HN 0.548 nan 8.380 nan 0.000 0.495 268 F N 5.082 125.039 119.950 0.011 0.000 2.069 268 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 268 F C 1.759 177.568 175.800 0.014 0.000 1.113 268 F CA 1.487 59.503 58.000 0.028 0.000 1.214 268 F CB -0.157 38.869 39.000 0.043 0.000 0.978 268 F HN 0.312 nan 8.300 nan 0.000 0.474 269 V N 0.849 120.813 119.914 0.082 0.000 2.255 269 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 269 V C 2.480 178.486 176.094 -0.146 0.000 1.051 269 V CA 2.320 64.596 62.300 -0.040 0.000 1.018 269 V CB -0.790 31.082 31.823 0.082 0.000 0.641 269 V HN 0.341 nan 8.190 nan 0.000 0.445 270 E N 0.321 120.457 120.200 -0.106 0.000 2.106 270 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 270 E C 2.324 178.775 176.600 -0.248 0.000 0.984 270 E CA 1.486 57.801 56.400 -0.141 0.000 0.806 270 E CB -0.622 29.017 29.700 -0.102 0.000 0.750 270 E HN 0.587 nan 8.360 nan 0.000 0.458 271 A N 1.140 123.781 122.820 -0.298 0.000 1.898 271 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 271 A C 2.635 179.912 177.584 -0.512 0.000 1.181 271 A CA 1.316 53.047 52.037 -0.509 0.000 0.620 271 A CB -0.656 18.130 19.000 -0.356 0.000 0.819 271 A HN 0.128 nan 8.150 nan 0.000 0.442 272 V N 0.198 119.881 119.914 -0.384 0.000 2.295 272 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 272 V C 2.584 178.561 176.094 -0.194 0.000 1.049 272 V CA 2.028 64.155 62.300 -0.288 0.000 1.024 272 V CB -0.795 30.738 31.823 -0.484 0.000 0.648 272 V HN 0.568 nan 8.190 nan 0.000 0.447 273 L N -0.291 120.814 121.223 -0.197 0.000 2.046 273 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 273 L C 2.384 179.166 176.870 -0.146 0.000 1.077 273 L CA 1.598 56.358 54.840 -0.133 0.000 0.747 273 L CB -0.749 41.248 42.059 -0.103 0.000 0.896 273 L HN 0.358 nan 8.230 nan 0.000 0.432 274 D N -0.823 119.442 120.400 -0.225 0.000 2.117 274 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 274 D C 2.143 178.322 176.300 -0.203 0.000 0.982 274 D CA 1.347 55.205 54.000 -0.236 0.000 0.828 274 D CB -0.123 40.488 40.800 -0.314 0.000 0.967 274 D HN 0.281 nan 8.370 nan 0.000 0.464 275 Y N 1.086 121.240 120.300 -0.243 0.000 2.293 275 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 275 Y C 2.493 178.250 175.900 -0.239 0.000 1.137 275 Y CA 1.104 58.976 58.100 -0.380 0.000 1.202 275 Y CB -0.943 37.146 38.460 -0.618 0.000 0.990 275 Y HN 0.016 nan 8.280 nan 0.000 0.537 276 T N -3.399 111.143 114.554 -0.019 0.000 3.188 276 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 276 T C 0.241 174.922 174.700 -0.031 0.000 1.077 276 T CA 0.161 62.246 62.100 -0.026 0.000 0.967 276 T CB -1.223 67.619 68.868 -0.044 0.000 1.006 276 T HN 0.407 nan 8.240 nan 0.000 0.552 277 N N 1.195 119.874 118.700 -0.035 0.000 2.710 277 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 277 N C 1.010 176.495 175.510 -0.042 0.000 1.059 277 N CA 0.504 53.532 53.050 -0.036 0.000 0.720 277 N CB -1.538 36.936 38.487 -0.021 0.000 0.983 277 N HN 0.824 nan 8.380 nan 0.000 0.544 278 G N -1.911 106.858 108.800 -0.052 0.000 2.179 278 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 278 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 278 G C 0.682 175.555 174.900 -0.045 0.000 0.977 278 G CA 0.316 45.385 45.100 -0.051 0.000 0.641 278 G HN 0.307 nan 8.290 nan 0.000 0.533 279 L N 0.489 121.688 121.223 -0.041 0.000 2.270 279 L HA 0.384 4.724 4.340 -0.000 0.000 0.210 279 L C 2.227 179.079 176.870 -0.029 0.000 1.104 279 L CA 2.728 57.546 54.840 -0.037 0.000 0.804 279 L CB -1.428 40.610 42.059 -0.035 0.000 0.937 279 L HN 1.500 nan 8.230 nan 0.000 0.450 280 G N -0.474 108.309 108.800 -0.027 0.000 2.539 280 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.256 280 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.256 280 G C -0.168 174.690 174.900 -0.069 0.000 1.233 280 G CA 0.194 45.293 45.100 -0.002 0.000 0.936 280 G HN 0.838 nan 8.290 nan 0.000 0.571 281 A N -1.283 121.470 122.820 -0.112 0.000 2.556 281 A HA 0.851 5.171 4.320 -0.000 0.000 0.294 281 A C 0.614 178.087 177.584 -0.184 0.000 1.091 281 A CA 0.815 52.683 52.037 -0.280 0.000 0.704 281 A CB 1.878 20.474 19.000 -0.673 0.000 1.300 281 A HN 1.549 nan 8.150 nan 0.000 0.406 282 K N -0.096 120.213 120.400 -0.151 0.000 2.243 282 K HA 0.217 4.537 4.320 -0.000 0.000 0.201 282 K C -0.091 176.482 176.600 -0.044 0.000 1.051 282 K CA 1.285 57.538 56.287 -0.056 0.000 0.970 282 K CB -0.157 32.317 32.500 -0.043 0.000 0.755 282 K HN 0.632 nan 8.250 nan 0.000 0.465 283 L N 0.574 121.694 121.223 -0.171 0.000 2.464 283 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 283 L C -1.777 174.935 176.870 -0.262 0.000 0.965 283 L CA -0.599 54.186 54.840 -0.091 0.000 0.833 283 L CB 1.432 43.470 42.059 -0.036 0.000 1.296 283 L HN -0.065 nan 8.230 nan 0.000 0.405 284 F N 5.407 125.386 119.950 0.049 0.000 2.467 284 F HA 0.587 5.114 4.527 -0.000 0.000 0.336 284 F C -0.470 175.372 175.800 0.071 0.000 1.123 284 F CA -0.620 57.416 58.000 0.060 0.000 0.964 284 F CB 1.843 40.866 39.000 0.037 0.000 1.136 284 F HN 0.301 nan 8.300 nan 0.000 0.447 285 L N 4.104 125.463 121.223 0.227 0.000 2.276 285 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 285 L C -0.234 176.748 176.870 0.186 0.000 1.024 285 L CA -0.282 54.665 54.840 0.178 0.000 0.826 285 L CB 0.722 42.854 42.059 0.122 0.000 1.211 285 L HN 0.435 nan 8.230 nan 0.000 0.422 286 E N 4.638 124.953 120.200 0.191 0.000 1.963 286 E HA 0.411 4.761 4.350 -0.000 0.000 0.274 286 E C -0.388 176.303 176.600 0.151 0.000 1.061 286 E CA 0.028 56.535 56.400 0.179 0.000 0.847 286 E CB 1.141 30.987 29.700 0.243 0.000 1.083 286 E HN 0.668 nan 8.360 nan 0.000 0.402 287 A N 3.299 126.196 122.820 0.129 0.000 2.631 287 A HA 0.101 4.421 4.320 -0.000 0.000 0.294 287 A C 1.257 178.905 177.584 0.107 0.000 1.156 287 A CA 0.270 52.378 52.037 0.119 0.000 0.963 287 A CB -0.053 19.016 19.000 0.114 0.000 1.202 287 A HN 0.526 nan 8.150 nan 0.000 0.523 288 T N -4.882 109.731 114.554 0.099 0.000 3.031 288 T HA 0.369 4.719 4.350 -0.000 0.000 0.254 288 T C 1.666 176.418 174.700 0.087 0.000 1.060 288 T CA 1.278 63.428 62.100 0.084 0.000 1.135 288 T CB -0.034 68.869 68.868 0.059 0.000 0.896 288 T HN 1.630 nan 8.240 nan 0.000 0.472 289 G N 1.081 109.936 108.800 0.090 0.000 2.176 289 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 289 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 289 G C 0.476 175.412 174.900 0.060 0.000 0.979 289 G CA 0.356 45.504 45.100 0.079 0.000 0.641 289 G HN 1.620 nan 8.290 nan 0.000 0.530 290 V N -2.612 117.339 119.914 0.061 0.000 2.611 290 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 290 V C -0.747 175.387 176.094 0.066 0.000 1.118 290 V CA -0.925 61.404 62.300 0.048 0.000 1.334 290 V CB 0.911 32.756 31.823 0.037 0.000 1.555 290 V HN 0.046 nan 8.190 nan 0.000 0.594 291 P HA -0.180 nan 4.420 nan 0.000 0.217 291 P C 1.937 179.330 177.300 0.156 0.000 1.150 291 P CA 1.600 64.796 63.100 0.159 0.000 0.832 291 P CB 0.108 31.869 31.700 0.102 0.000 0.787 292 Q N 0.055 119.889 119.800 0.056 0.000 2.368 292 Q HA -0.137 4.203 4.340 -0.000 0.000 0.210 292 Q C 1.681 177.722 176.000 0.068 0.000 0.982 292 Q CA 1.585 57.412 55.803 0.040 0.000 0.884 292 Q CB -1.217 27.517 28.738 -0.007 0.000 0.933 292 Q HN 0.322 nan 8.270 nan 0.000 0.460 293 L N 0.498 121.759 121.223 0.064 0.000 2.316 293 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 293 L C 2.338 179.227 176.870 0.033 0.000 1.070 293 L CA 0.743 55.608 54.840 0.042 0.000 0.820 293 L CB 0.011 42.083 42.059 0.021 0.000 0.992 293 L HN 0.134 nan 8.230 nan 0.000 0.466 294 V N -5.047 114.891 119.914 0.039 0.000 3.506 294 V HA -0.052 4.068 4.120 -0.000 0.000 0.263 294 V C 2.008 178.095 176.094 -0.013 0.000 1.203 294 V CA -0.013 62.255 62.300 -0.054 0.000 1.133 294 V CB -0.587 31.161 31.823 -0.125 0.000 0.802 294 V HN 0.487 nan 8.190 nan 0.000 0.459 295 W N 2.143 123.408 121.300 -0.058 0.000 2.338 295 W HA -0.044 4.616 4.660 -0.000 0.000 0.304 295 W C -0.667 175.837 176.519 -0.025 0.000 1.212 295 W CA 2.428 59.755 57.345 -0.029 0.000 1.264 295 W CB -1.319 28.138 29.460 -0.004 0.000 1.142 295 W HN 0.358 nan 8.180 nan 0.000 0.512 296 P HA -0.202 nan 4.420 nan 0.000 0.216 296 P C 1.487 178.761 177.300 -0.042 0.000 1.150 296 P CA 2.328 65.451 63.100 0.039 0.000 0.837 296 P CB -0.287 31.445 31.700 0.054 0.000 0.786 297 Q N -0.851 118.923 119.800 -0.044 0.000 2.079 297 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 297 Q C 2.213 178.226 176.000 0.022 0.000 0.974 297 Q CA 1.175 56.995 55.803 0.028 0.000 0.840 297 Q CB -0.648 28.087 28.738 -0.006 0.000 0.898 297 Q HN 0.266 nan 8.270 nan 0.000 0.430 298 I N 1.035 121.484 120.570 -0.201 0.000 2.118 298 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 298 I C 2.217 178.012 176.117 -0.537 0.000 1.070 298 I CA 1.430 62.460 61.300 -0.451 0.000 1.327 298 I CB -0.312 37.225 38.000 -0.772 0.000 1.034 298 I HN 0.254 nan 8.210 nan 0.000 0.405 299 E N 0.259 120.164 120.200 -0.491 0.000 2.077 299 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 299 E C 2.129 178.631 176.600 -0.164 0.000 0.989 299 E CA 1.286 57.470 56.400 -0.360 0.000 0.800 299 E CB -0.114 29.467 29.700 -0.198 0.000 0.746 299 E HN 0.478 nan 8.360 nan 0.000 0.452 300 E N 0.469 120.618 120.200 -0.085 0.000 2.072 300 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 300 E C 2.147 178.782 176.600 0.059 0.000 0.985 300 E CA 0.800 57.211 56.400 0.019 0.000 0.801 300 E CB 0.238 29.952 29.700 0.023 0.000 0.750 300 E HN 0.037 nan 8.360 nan 0.000 0.452 301 V N 1.356 121.277 119.914 0.011 0.000 2.287 301 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 301 V C 2.380 178.482 176.094 0.014 0.000 1.053 301 V CA 1.753 64.069 62.300 0.028 0.000 1.027 301 V CB -0.392 31.486 31.823 0.091 0.000 0.646 301 V HN 0.336 nan 8.190 nan 0.000 0.447 302 I N -1.009 119.495 120.570 -0.110 0.000 2.226 302 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 302 I C 2.394 178.484 176.117 -0.044 0.000 1.100 302 I CA 1.998 63.226 61.300 -0.119 0.000 1.374 302 I CB -0.395 37.386 38.000 -0.365 0.000 1.057 302 I HN 0.533 nan 8.210 nan 0.000 0.413 303 W N 2.395 123.584 121.300 -0.186 0.000 2.333 303 W HA -0.236 4.424 4.660 -0.000 0.000 0.316 303 W C 2.503 178.973 176.519 -0.082 0.000 1.215 303 W CA 1.601 58.868 57.345 -0.130 0.000 1.278 303 W CB -0.213 29.180 29.460 -0.113 0.000 1.154 303 W HN 0.073 nan 8.180 nan 0.000 0.486 304 R N -0.040 120.490 120.500 0.050 0.000 2.200 304 R HA 0.127 4.466 4.340 -0.000 0.000 0.208 304 R C 1.086 177.334 176.300 -0.087 0.000 1.033 304 R CA 0.451 56.526 56.100 -0.041 0.000 1.000 304 R CB -0.421 29.913 30.300 0.057 0.000 0.906 304 R HN -0.058 nan 8.270 nan 0.000 0.462 305 A N 1.136 123.922 122.820 -0.057 0.000 2.462 305 A HA 0.069 4.388 4.320 -0.000 0.000 0.243 305 A C 0.640 178.171 177.584 -0.088 0.000 1.076 305 A CA -0.086 51.921 52.037 -0.049 0.000 0.773 305 A CB 0.386 19.390 19.000 0.006 0.000 1.010 305 A HN 0.280 nan 8.150 nan 0.000 0.493 306 R N 2.114 122.569 120.500 -0.075 0.000 2.200 306 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 306 R C 1.383 177.644 176.300 -0.065 0.000 1.033 306 R CA 0.518 56.568 56.100 -0.083 0.000 1.000 306 R CB -0.083 30.174 30.300 -0.071 0.000 0.906 306 R HN 0.842 nan 8.270 nan 0.000 0.462 307 G N 1.739 110.512 108.800 -0.044 0.000 2.474 307 G HA2 0.244 4.204 3.960 -0.000 0.000 0.233 307 G HA3 0.244 4.204 3.960 -0.000 0.000 0.233 307 G C 0.182 175.065 174.900 -0.029 0.000 1.278 307 G CA -0.164 44.919 45.100 -0.029 0.000 0.861 307 G HN 0.260 nan 8.290 nan 0.000 0.567 308 I N -2.161 118.398 120.570 -0.019 0.000 3.436 308 I HA 0.594 4.764 4.170 -0.000 0.000 0.300 308 I C 0.471 176.597 176.117 0.016 0.000 1.131 308 I CA -1.368 59.925 61.300 -0.012 0.000 1.001 308 I CB 1.691 39.678 38.000 -0.023 0.000 1.305 308 I HN 0.424 nan 8.210 nan 0.000 0.494 309 N N 0.122 118.840 118.700 0.030 0.000 2.741 309 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 309 N C -0.051 175.507 175.510 0.080 0.000 1.115 309 N CA 0.979 54.061 53.050 0.052 0.000 0.724 309 N CB -1.347 37.162 38.487 0.036 0.000 1.090 309 N HN 0.933 nan 8.380 nan 0.000 0.558 310 A N 0.178 123.060 122.820 0.103 0.000 2.462 310 A HA 0.463 4.782 4.320 -0.000 0.000 0.243 310 A C 0.674 178.386 177.584 0.212 0.000 1.076 310 A CA 0.596 52.738 52.037 0.174 0.000 0.773 310 A CB 0.462 19.625 19.000 0.272 0.000 1.010 310 A HN 0.164 nan 8.150 nan 0.000 0.493 311 T N 1.810 116.501 114.554 0.229 0.000 2.823 311 T HA 0.492 4.842 4.350 -0.000 0.000 0.279 311 T C -0.462 174.425 174.700 0.310 0.000 0.998 311 T CA -0.348 61.894 62.100 0.236 0.000 0.994 311 T CB 1.326 70.285 68.868 0.152 0.000 0.960 311 T HN 0.420 nan 8.240 nan 0.000 0.448 312 V N 2.814 122.914 119.914 0.310 0.000 2.350 312 V HA 0.651 4.771 4.120 -0.000 0.000 0.276 312 V C 0.313 176.557 176.094 0.251 0.000 1.028 312 V CA -0.940 61.533 62.300 0.289 0.000 0.860 312 V CB 0.943 32.895 31.823 0.215 0.000 0.990 312 V HN 1.071 nan 8.190 nan 0.000 0.453 313 A N 6.819 129.770 122.820 0.220 0.000 2.260 313 A HA 0.777 5.097 4.320 -0.000 0.000 0.308 313 A C -0.366 177.332 177.584 0.189 0.000 1.254 313 A CA -0.394 51.748 52.037 0.174 0.000 0.874 313 A CB 0.130 19.209 19.000 0.132 0.000 1.153 313 A HN 0.811 nan 8.150 nan 0.000 0.527 314 I N 3.766 124.441 120.570 0.175 0.000 2.306 314 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 314 I C 0.731 176.925 176.117 0.128 0.000 1.036 314 I CA -0.094 61.307 61.300 0.169 0.000 1.221 314 I CB 1.572 39.663 38.000 0.153 0.000 1.385 314 I HN 0.476 nan 8.210 nan 0.000 0.472 315 V N 5.996 125.989 119.914 0.131 0.000 3.455 315 V HA 0.361 4.481 4.120 -0.000 0.000 0.250 315 V C 1.197 177.362 176.094 0.119 0.000 1.230 315 V CA 0.398 62.771 62.300 0.122 0.000 1.105 315 V CB 0.708 32.606 31.823 0.126 0.000 0.850 315 V HN 0.732 nan 8.190 nan 0.000 0.461 316 A N 1.033 123.925 122.820 0.119 0.000 2.351 316 A HA 0.698 5.018 4.320 -0.000 0.000 0.257 316 A C 0.518 178.159 177.584 0.094 0.000 1.087 316 A CA 0.363 52.469 52.037 0.116 0.000 0.798 316 A CB 0.113 19.182 19.000 0.114 0.000 1.033 316 A HN 0.721 nan 8.150 nan 0.000 0.488 317 R N 0.546 121.101 120.500 0.092 0.000 2.202 317 R HA 0.648 4.988 4.340 -0.000 0.000 0.334 317 R C -0.002 176.322 176.300 0.040 0.000 1.036 317 R CA 0.145 56.280 56.100 0.058 0.000 0.878 317 R CB 0.115 30.447 30.300 0.053 0.000 1.067 317 R HN 2.117 nan 8.270 nan 0.000 0.457 318 A N 0.938 123.769 122.820 0.019 0.000 2.380 318 A HA 0.612 4.932 4.320 -0.000 0.000 0.315 318 A C -0.235 177.336 177.584 -0.021 0.000 1.101 318 A CA -0.511 51.527 52.037 0.002 0.000 0.771 318 A CB 1.614 20.617 19.000 0.006 0.000 1.287 318 A HN 0.661 nan 8.150 nan 0.000 0.436 319 D N 0.514 120.897 120.400 -0.028 0.000 2.277 319 D HA 0.234 4.874 4.640 -0.000 0.000 0.209 319 D C 1.150 177.422 176.300 -0.046 0.000 0.970 319 D CA 1.320 55.297 54.000 -0.039 0.000 0.874 319 D CB 0.157 40.933 40.800 -0.041 0.000 0.982 319 D HN 0.756 nan 8.370 nan 0.000 0.504 320 A N 0.659 123.453 122.820 -0.043 0.000 2.407 320 A HA 0.224 4.544 4.320 -0.000 0.000 0.248 320 A C 0.342 177.881 177.584 -0.075 0.000 1.082 320 A CA -0.226 51.781 52.037 -0.050 0.000 0.785 320 A CB 0.327 19.305 19.000 -0.037 0.000 1.020 320 A HN -0.134 nan 8.150 nan 0.000 0.489 321 K N 0.996 121.346 120.400 -0.083 0.000 2.489 321 K HA 0.203 4.523 4.320 -0.000 0.000 0.278 321 K C -0.400 176.110 176.600 -0.149 0.000 1.000 321 K CA 0.637 56.854 56.287 -0.116 0.000 1.012 321 K CB -0.028 32.413 32.500 -0.098 0.000 0.903 321 K HN 0.516 nan 8.250 nan 0.000 0.485 322 I N 6.313 126.736 120.570 -0.246 0.000 2.395 322 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 322 I C -1.645 174.266 176.117 -0.343 0.000 1.023 322 I CA -1.917 59.153 61.300 -0.384 0.000 1.350 322 I CB 1.125 38.681 38.000 -0.740 0.000 1.409 322 I HN 0.487 nan 8.210 nan 0.000 0.507 323 P HA 0.158 nan 4.420 nan 0.000 0.256 323 P C -0.751 176.507 177.300 -0.070 0.000 1.689 323 P CA -0.424 62.615 63.100 -0.102 0.000 1.124 323 P CB 0.408 32.111 31.700 0.004 0.000 1.766 324 L N 3.559 124.693 121.223 -0.148 0.000 2.290 324 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 324 L C -0.135 176.804 176.870 0.115 0.000 1.078 324 L CA 0.541 55.375 54.840 -0.009 0.000 0.815 324 L CB 0.735 42.693 42.059 -0.169 0.000 1.162 324 L HN 0.125 nan 8.230 nan 0.000 0.435 325 T N 4.905 119.621 114.554 0.270 0.000 2.832 325 T HA 0.309 4.659 4.350 -0.000 0.000 0.313 325 T C 1.328 176.199 174.700 0.286 0.000 1.035 325 T CA 0.000 62.217 62.100 0.194 0.000 0.950 325 T CB 1.130 70.071 68.868 0.121 0.000 0.984 325 T HN 0.853 nan 8.240 nan 0.000 0.486 326 G N 1.984 110.896 108.800 0.186 0.000 2.469 326 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 326 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 326 G C 1.231 176.285 174.900 0.257 0.000 1.150 326 G CA 0.775 45.996 45.100 0.202 0.000 0.763 326 G HN 0.745 nan 8.290 nan 0.000 0.561 327 E N -0.043 120.266 120.200 0.181 0.000 2.118 327 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 327 E C 2.618 179.381 176.600 0.271 0.000 0.992 327 E CA 1.060 57.570 56.400 0.184 0.000 0.804 327 E CB -0.079 29.684 29.700 0.105 0.000 0.741 327 E HN 0.298 nan 8.360 nan 0.000 0.458 328 V N 0.373 120.431 119.914 0.241 0.000 2.343 328 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 328 V C 1.965 178.090 176.094 0.051 0.000 1.051 328 V CA 1.867 64.298 62.300 0.218 0.000 1.036 328 V CB -0.588 31.235 31.823 -0.001 0.000 0.654 328 V HN 0.296 nan 8.190 nan 0.000 0.451 329 F N -0.008 120.037 119.950 0.157 0.000 2.206 329 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 329 F C 2.581 178.442 175.800 0.100 0.000 1.090 329 F CA 1.296 59.367 58.000 0.119 0.000 1.323 329 F CB -0.453 38.616 39.000 0.116 0.000 1.028 329 F HN 0.124 nan 8.300 nan 0.000 0.492 330 Q N -0.088 119.869 119.800 0.262 0.000 2.020 330 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 330 Q C 2.345 178.415 176.000 0.117 0.000 0.982 330 Q CA 1.797 57.700 55.803 0.167 0.000 0.838 330 Q CB -0.514 28.313 28.738 0.148 0.000 0.899 330 Q HN 0.252 nan 8.270 nan 0.000 0.423 331 V N 0.801 120.793 119.914 0.130 0.000 2.667 331 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 331 V C 1.561 177.627 176.094 -0.047 0.000 1.065 331 V CA 1.280 63.608 62.300 0.047 0.000 1.083 331 V CB -0.218 31.650 31.823 0.076 0.000 0.692 331 V HN 0.254 nan 8.190 nan 0.000 0.468 332 R N -0.262 120.218 120.500 -0.033 0.000 2.393 332 R HA 0.284 4.624 4.340 -0.000 0.000 0.244 332 R C 0.723 177.011 176.300 -0.020 0.000 0.920 332 R CA -0.355 55.698 56.100 -0.078 0.000 1.076 332 R CB -0.664 29.562 30.300 -0.122 0.000 1.119 332 R HN 0.369 nan 8.270 nan 0.000 0.524 333 R N 0.708 121.225 120.500 0.028 0.000 3.205 333 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 333 R C -1.017 175.337 176.300 0.090 0.000 0.937 333 R CA 0.757 56.892 56.100 0.059 0.000 0.641 333 R CB -1.319 29.000 30.300 0.031 0.000 1.114 333 R HN 0.342 nan 8.270 nan 0.000 0.451 334 A N 1.147 124.059 122.820 0.153 0.000 2.387 334 A HA 0.793 5.113 4.320 -0.000 0.000 0.303 334 A C -0.599 177.240 177.584 0.424 0.000 1.145 334 A CA -0.621 51.554 52.037 0.229 0.000 0.801 334 A CB 1.635 20.678 19.000 0.071 0.000 1.342 334 A HN 0.432 nan 8.150 nan 0.000 0.440 335 Q N -0.121 119.928 119.800 0.416 0.000 2.565 335 Q HA 0.710 5.050 4.340 -0.000 0.000 0.294 335 Q C -1.817 174.330 176.000 0.246 0.000 1.005 335 Q CA -0.566 55.405 55.803 0.281 0.000 0.771 335 Q CB 1.466 30.294 28.738 0.150 0.000 1.486 335 Q HN 0.604 nan 8.270 nan 0.000 0.422 336 I N 1.082 121.698 120.570 0.078 0.000 2.466 336 I HA 0.529 4.699 4.170 -0.000 0.000 0.289 336 I C -0.362 175.790 176.117 0.058 0.000 1.026 336 I CA -1.187 60.166 61.300 0.088 0.000 1.078 336 I CB 2.181 40.163 38.000 -0.030 0.000 1.249 336 I HN 0.537 nan 8.210 nan 0.000 0.429 337 V N 2.190 122.159 119.914 0.092 0.000 2.680 337 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 337 V C 0.197 176.333 176.094 0.070 0.000 1.052 337 V CA -0.467 61.867 62.300 0.058 0.000 0.908 337 V CB 1.401 33.257 31.823 0.056 0.000 1.001 337 V HN 0.759 nan 8.190 nan 0.000 0.431 338 G N 1.410 110.236 108.800 0.044 0.000 2.451 338 G HA2 0.589 4.549 3.960 -0.000 0.000 0.303 338 G HA3 0.589 4.549 3.960 -0.000 0.000 0.303 338 G C -0.518 174.432 174.900 0.083 0.000 1.166 338 G CA -0.209 44.928 45.100 0.062 0.000 0.884 338 G HN 1.263 nan 8.290 nan 0.000 0.514 339 S N -0.843 114.919 115.700 0.103 0.000 2.546 339 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 339 S C -0.995 173.677 174.600 0.121 0.000 1.121 339 S CA -0.700 57.572 58.200 0.121 0.000 0.887 339 S CB 1.837 65.103 63.200 0.112 0.000 1.094 339 S HN 0.930 nan 8.310 nan 0.000 0.474 340 Q N 2.938 122.811 119.800 0.122 0.000 2.309 340 Q HA 0.590 4.930 4.340 -0.000 0.000 0.273 340 Q C -0.096 175.918 176.000 0.023 0.000 1.040 340 Q CA 0.012 55.849 55.803 0.057 0.000 0.834 340 Q CB 1.321 30.058 28.738 -0.001 0.000 1.345 340 Q HN 1.521 nan 8.270 nan 0.000 0.414 341 G N 2.442 111.257 108.800 0.025 0.000 2.681 341 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 341 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 341 G C -0.103 174.840 174.900 0.071 0.000 1.353 341 G CA 0.142 45.206 45.100 -0.060 0.000 0.872 341 G HN 1.298 nan 8.290 nan 0.000 0.557 342 H N -2.116 117.070 119.070 0.194 0.000 3.726 342 H HA 0.458 5.014 4.556 -0.000 0.000 0.262 342 H C 0.626 176.124 175.328 0.282 0.000 1.181 342 H CA 0.517 56.728 56.048 0.273 0.000 1.143 342 H CB -0.214 29.767 29.762 0.364 0.000 1.627 342 H HN 0.496 nan 8.280 nan 0.000 0.750 343 S N 0.577 116.335 115.700 0.096 0.000 2.652 343 S HA 0.560 5.030 4.470 -0.000 0.000 0.270 343 S C 0.757 175.416 174.600 0.098 0.000 1.243 343 S CA 0.359 58.643 58.200 0.140 0.000 0.999 343 S CB 1.460 64.731 63.200 0.118 0.000 0.973 343 S HN 0.859 nan 8.310 nan 0.000 0.544 344 G N 0.975 109.742 108.800 -0.055 0.000 2.782 344 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.228 344 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.228 344 G C -0.159 174.673 174.900 -0.113 0.000 1.372 344 G CA 0.076 45.001 45.100 -0.291 0.000 0.862 344 G HN 1.088 nan 8.290 nan 0.000 0.547 345 H N -1.261 117.786 119.070 -0.039 0.000 3.329 345 H HA -0.232 4.324 4.556 -0.000 0.000 0.245 345 H C 2.176 177.506 175.328 0.004 0.000 1.099 345 H CA 2.530 58.579 56.048 0.002 0.000 1.186 345 H CB -1.616 28.184 29.762 0.063 0.000 1.243 345 H HN 2.765 nan 8.280 nan 0.000 0.319 346 G N -0.417 108.401 108.800 0.030 0.000 2.249 346 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.273 346 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.273 346 G C 1.037 175.844 174.900 -0.155 0.000 1.036 346 G CA 1.261 46.322 45.100 -0.064 0.000 0.824 346 G HN 0.556 nan 8.290 nan 0.000 0.504 347 T N -0.282 114.215 114.554 -0.096 0.000 2.732 347 T HA 0.013 4.363 4.350 -0.000 0.000 0.261 347 T C 2.018 176.494 174.700 -0.373 0.000 1.040 347 T CA 1.571 63.535 62.100 -0.226 0.000 1.145 347 T CB -0.232 68.665 68.868 0.049 0.000 0.866 347 T HN 0.261 nan 8.240 nan 0.000 0.427 348 F N 2.209 121.836 119.950 -0.538 0.000 2.063 348 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 348 F C -0.432 174.912 175.800 -0.760 0.000 1.109 348 F CA 1.176 58.758 58.000 -0.696 0.000 1.212 348 F CB -1.447 36.952 39.000 -1.001 0.000 0.973 348 F HN 0.218 nan 8.300 nan 0.000 0.480 349 P HA -0.147 nan 4.420 nan 0.000 0.217 349 P C 1.483 178.599 177.300 -0.307 0.000 1.151 349 P CA 1.644 64.458 63.100 -0.477 0.000 0.828 349 P CB -0.160 31.278 31.700 -0.436 0.000 0.788 350 R N -0.248 120.043 120.500 -0.348 0.000 2.081 350 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 350 R C 2.360 178.449 176.300 -0.353 0.000 1.131 350 R CA 1.108 57.026 56.100 -0.303 0.000 0.960 350 R CB -1.054 29.053 30.300 -0.321 0.000 0.856 350 R HN 0.057 nan 8.270 nan 0.000 0.436 351 V N 1.365 120.967 119.914 -0.520 0.000 2.343 351 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 351 V C 2.211 178.126 176.094 -0.298 0.000 1.051 351 V CA 1.757 63.804 62.300 -0.422 0.000 1.036 351 V CB -0.363 31.166 31.823 -0.490 0.000 0.654 351 V HN 0.278 nan 8.190 nan 0.000 0.451 352 I N -0.050 120.340 120.570 -0.300 0.000 2.179 352 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 352 I C 2.560 178.597 176.117 -0.133 0.000 1.088 352 I CA 1.710 62.883 61.300 -0.212 0.000 1.357 352 I CB -0.465 37.438 38.000 -0.162 0.000 1.051 352 I HN 0.245 nan 8.210 nan 0.000 0.409 353 S N 0.580 116.213 115.700 -0.111 0.000 2.368 353 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 353 S C 0.988 175.560 174.600 -0.046 0.000 1.030 353 S CA 0.544 58.710 58.200 -0.056 0.000 0.999 353 S CB -0.368 62.808 63.200 -0.041 0.000 0.844 353 S HN 0.124 nan 8.310 nan 0.000 0.459 357 S N 0.047 115.773 115.700 0.044 0.000 2.575 357 S HA 0.503 4.973 4.470 -0.000 0.000 0.215 357 S C 1.077 175.711 174.600 0.057 0.000 0.966 357 S CA 1.368 59.593 58.200 0.042 0.000 0.911 357 S CB 0.014 63.242 63.200 0.046 0.000 0.780 357 S HN 2.392 nan 8.310 nan 0.000 0.514 363 K N 1.613 122.037 120.400 0.040 0.000 2.218 363 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 363 K C 2.046 178.659 176.600 0.022 0.000 1.046 363 K CA 1.997 58.302 56.287 0.030 0.000 0.933 363 K CB -0.587 31.931 32.500 0.029 0.000 0.728 363 K HN 0.789 nan 8.250 nan 0.000 0.454 364 I N -1.476 119.105 120.570 0.019 0.000 3.111 364 I HA 0.030 4.200 4.170 -0.000 0.000 0.272 364 I C 0.439 176.564 176.117 0.013 0.000 1.268 364 I CA 0.229 61.539 61.300 0.017 0.000 1.467 364 I CB -0.066 37.944 38.000 0.018 0.000 1.087 364 I HN -0.112 nan 8.210 nan 0.000 0.467 365 I N 2.058 122.633 120.570 0.009 0.000 2.505 365 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 365 I C 1.158 177.275 176.117 0.000 0.000 1.104 365 I CA 0.110 61.410 61.300 0.001 0.000 1.387 365 I CB 0.960 38.959 38.000 -0.003 0.000 1.404 365 I HN 0.154 nan 8.210 nan 0.000 0.528 366 S N 4.810 120.509 115.700 -0.002 0.000 2.414 366 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 366 S C 0.621 175.211 174.600 -0.016 0.000 1.022 366 S CA 0.840 59.041 58.200 0.001 0.000 0.958 366 S CB 0.061 63.270 63.200 0.014 0.000 0.797 366 S HN 0.596 nan 8.310 nan 0.000 0.493 367 K N 1.241 121.613 120.400 -0.048 0.000 2.569 367 K HA 0.235 4.555 4.320 -0.000 0.000 0.259 367 K C -1.511 175.015 176.600 -0.123 0.000 0.932 367 K CA -0.307 55.925 56.287 -0.091 0.000 0.833 367 K CB 1.809 34.223 32.500 -0.144 0.000 1.340 367 K HN 0.186 nan 8.250 nan 0.000 0.429 368 T N -0.473 114.018 114.554 -0.105 0.000 2.867 368 T HA 0.703 5.053 4.350 -0.000 0.000 0.282 368 T C 0.012 174.621 174.700 -0.152 0.000 1.000 368 T CA -0.679 61.358 62.100 -0.104 0.000 1.042 368 T CB 1.263 70.101 68.868 -0.049 0.000 0.973 368 T HN 0.341 nan 8.240 nan 0.000 0.465 369 V N -0.501 119.312 119.914 -0.168 0.000 3.130 369 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 369 V C 0.234 176.268 176.094 -0.101 0.000 1.158 369 V CA -0.855 61.336 62.300 -0.181 0.000 1.029 369 V CB 1.388 33.002 31.823 -0.350 0.000 1.057 369 V HN 1.263 nan 8.190 nan 0.000 0.436 373 E N 0.988 121.181 120.200 -0.011 0.000 2.489 373 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 373 E C 1.313 177.958 176.600 0.074 0.000 1.057 373 E CA 0.148 56.587 56.400 0.065 0.000 0.866 373 E CB 0.321 30.103 29.700 0.137 0.000 0.916 373 E HN 0.148 nan 8.360 nan 0.000 0.500 374 I N 1.240 121.763 120.570 -0.079 0.000 2.202 374 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 374 I C -0.705 175.302 176.117 -0.185 0.000 1.091 374 I CA 1.041 62.213 61.300 -0.214 0.000 1.368 374 I CB -1.929 35.769 38.000 -0.503 0.000 1.058 374 I HN 0.014 nan 8.210 nan 0.000 0.410 375 P HA -0.218 nan 4.420 nan 0.000 0.215 375 P C 1.673 178.915 177.300 -0.097 0.000 1.157 375 P CA 1.575 64.595 63.100 -0.133 0.000 0.874 375 P CB -0.079 31.556 31.700 -0.107 0.000 0.790 376 E N -1.369 118.786 120.200 -0.076 0.000 2.085 376 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 376 E C 1.729 178.219 176.600 -0.185 0.000 0.994 376 E CA 1.271 57.593 56.400 -0.130 0.000 0.801 376 E CB -0.498 29.111 29.700 -0.151 0.000 0.743 376 E HN 0.262 nan 8.360 nan 0.000 0.453 377 Y N 0.395 120.629 120.300 -0.109 0.000 2.314 377 Y HA -0.053 4.497 4.550 -0.000 0.000 0.293 377 Y C 2.217 178.057 175.900 -0.100 0.000 1.129 377 Y CA 0.926 58.968 58.100 -0.096 0.000 1.201 377 Y CB 0.042 38.443 38.460 -0.099 0.000 0.999 377 Y HN 0.078 nan 8.280 nan 0.000 0.541 378 I N -0.050 120.515 120.570 -0.008 0.000 2.264 378 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 378 I C 2.365 178.453 176.117 -0.047 0.000 1.111 378 I CA 1.507 62.774 61.300 -0.055 0.000 1.382 378 I CB -0.216 37.713 38.000 -0.119 0.000 1.060 378 I HN 0.105 nan 8.210 nan 0.000 0.418 379 K N 1.276 121.637 120.400 -0.065 0.000 2.007 379 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 379 K C 2.310 178.874 176.600 -0.060 0.000 1.047 379 K CA 1.280 57.531 56.287 -0.061 0.000 0.937 379 K CB -0.273 32.181 32.500 -0.077 0.000 0.718 379 K HN -0.035 nan 8.250 nan 0.000 0.438 380 R N 0.375 120.814 120.500 -0.103 0.000 2.127 380 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 380 R C 2.033 178.310 176.300 -0.037 0.000 1.134 380 R CA 1.539 57.573 56.100 -0.110 0.000 0.975 380 R CB -0.385 29.774 30.300 -0.236 0.000 0.865 380 R HN 0.301 nan 8.270 nan 0.000 0.447 381 L N 0.535 121.754 121.223 -0.006 0.000 2.465 381 L HA -0.123 4.217 4.340 -0.000 0.000 0.224 381 L C 2.271 179.155 176.870 0.022 0.000 1.145 381 L CA 0.736 55.589 54.840 0.022 0.000 0.834 381 L CB -0.154 41.922 42.059 0.029 0.000 0.944 381 L HN 0.234 nan 8.230 nan 0.000 0.451 382 Q N -0.631 119.180 119.800 0.019 0.000 2.170 382 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 382 Q C 2.005 178.031 176.000 0.044 0.000 0.976 382 Q CA 2.078 57.907 55.803 0.043 0.000 0.858 382 Q CB 0.016 28.776 28.738 0.037 0.000 0.907 382 Q HN 0.660 nan 8.270 nan 0.000 0.433 383 T N -3.836 110.733 114.554 0.025 0.000 3.028 383 T HA 0.003 4.353 4.350 -0.000 0.000 0.250 383 T C 0.625 175.339 174.700 0.023 0.000 0.979 383 T CA -0.180 61.935 62.100 0.024 0.000 1.004 383 T CB -0.033 68.842 68.868 0.011 0.000 1.120 383 T HN -0.088 nan 8.240 nan 0.000 0.482 384 D N 3.096 123.505 120.400 0.016 0.000 2.398 384 D HA 0.145 4.785 4.640 -0.000 0.000 0.250 384 D C 0.639 176.961 176.300 0.036 0.000 1.287 384 D CA -0.074 53.938 54.000 0.021 0.000 0.992 384 D CB 0.829 41.637 40.800 0.013 0.000 1.071 384 D HN 0.541 nan 8.370 nan 0.000 0.514 385 K N 0.278 120.701 120.400 0.038 0.000 2.487 385 K HA -0.007 4.313 4.320 -0.000 0.000 0.192 385 K C 1.613 178.239 176.600 0.044 0.000 1.027 385 K CA 0.101 56.415 56.287 0.044 0.000 1.054 385 K CB 0.084 32.612 32.500 0.047 0.000 0.824 385 K HN 0.153 nan 8.250 nan 0.000 0.510 386 S N 0.601 116.326 115.700 0.042 0.000 2.489 386 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 386 S C 0.643 175.271 174.600 0.046 0.000 0.995 386 S CA -0.150 58.075 58.200 0.042 0.000 0.934 386 S CB -0.390 62.833 63.200 0.038 0.000 0.771 386 S HN 0.235 nan 8.310 nan 0.000 0.522 387 L N 2.393 123.648 121.223 0.054 0.000 2.283 387 L HA 0.302 4.642 4.340 -0.000 0.000 0.287 387 L C 1.023 177.922 176.870 0.048 0.000 1.073 387 L CA -0.619 54.256 54.840 0.058 0.000 0.822 387 L CB 1.343 43.454 42.059 0.087 0.000 1.186 387 L HN 0.001 nan 8.230 nan 0.000 0.436 388 V N 1.933 121.870 119.914 0.039 0.000 2.379 388 V HA -0.014 4.106 4.120 -0.000 0.000 0.243 388 V C 0.563 176.676 176.094 0.032 0.000 1.035 388 V CA 1.220 63.543 62.300 0.037 0.000 1.035 388 V CB -0.285 31.558 31.823 0.034 0.000 0.673 388 V HN 0.727 nan 8.190 nan 0.000 0.457 389 K N -0.060 120.353 120.400 0.022 0.000 2.553 389 K HA 0.548 4.868 4.320 -0.000 0.000 0.250 389 K C -1.676 174.922 176.600 -0.004 0.000 0.953 389 K CA -0.283 56.012 56.287 0.014 0.000 0.800 389 K CB 2.090 34.595 32.500 0.009 0.000 1.243 389 K HN -0.074 nan 8.250 nan 0.000 0.435 390 V N 3.769 123.677 119.914 -0.010 0.000 2.459 390 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 390 V C -0.323 175.751 176.094 -0.035 0.000 1.029 390 V CA -0.446 61.815 62.300 -0.064 0.000 0.874 390 V CB 1.811 33.572 31.823 -0.104 0.000 0.985 390 V HN 0.968 nan 8.190 nan 0.000 0.438 394 N N 3.940 122.602 118.700 -0.064 0.000 2.402 394 N HA 0.282 5.022 4.740 -0.000 0.000 0.252 394 N C -0.192 175.263 175.510 -0.092 0.000 1.118 394 N CA -0.081 52.917 53.050 -0.087 0.000 0.945 394 N CB 0.940 39.349 38.487 -0.130 0.000 1.147 394 N HN 0.657 nan 8.380 nan 0.000 0.495 395 E N 0.000 120.162 120.200 -0.063 0.000 2.725 395 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 395 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 395 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 395 E HN 0.000 nan 8.360 nan 0.000 0.440