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 1wop_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRTPLFEKH VELGAKMVDF AGWEMPLYYT SIFEEVMAVR KSVGMFDVSH DATA SEQUENCE MGEFLVKGPE AVSFIDFLIT NDFSSLPDGK AIYSVMCNEN GGIIDDLVVY DATA SEQUENCE KVSPDEALMV VNAANIEKDF NWIKSHSKNF DVEVSNISDT TALIAFQGPK DATA SEQUENCE AQETLQELVE DGLEEIAYYS FRKSIVAGVE TLVSRTGYTG EDGFELMLEA DATA SEQUENCE KNAPKVWDAL MNLLRKIDGR PAGLGARDVC RLEATYLLYG QDMDENTNPF DATA SEQUENCE EVGLSWVVKL NKDFVGKEAL LKAKEKVERK LVALELSGKR IARKGYEVLK DATA SEQUENCE NGERVGEITS GNFSPTLGKS IALALVSKSV KIGDQLGVVF PGGKLVEALV DATA SEQUENCE VKKPFYRGSV RR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.117 176.300 -0.306 0.000 1.140 1 M CA 0.000 55.177 55.300 -0.205 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 K N 1.433 121.554 120.400 -0.464 0.000 2.295 2 K HA 0.551 4.860 4.320 -0.020 0.000 0.270 2 K C -0.710 175.679 176.600 -0.351 0.000 1.011 2 K CA -0.243 55.648 56.287 -0.661 0.000 0.953 2 K CB 0.788 32.345 32.500 -1.572 0.000 0.956 2 K HN 0.482 nan 8.250 nan 0.000 0.477 3 R N 0.704 121.086 120.500 -0.198 0.000 2.621 3 R HA 0.209 4.538 4.340 -0.020 0.000 0.292 3 R C -0.170 176.323 176.300 0.321 0.000 0.969 3 R CA -0.676 55.424 56.100 -0.000 0.000 0.887 3 R CB 1.927 31.989 30.300 -0.397 0.000 1.180 3 R HN 0.765 nan 8.270 nan 0.000 0.450 4 T N -1.128 113.684 114.554 0.430 0.000 2.788 4 T HA 0.235 4.573 4.350 -0.020 0.000 0.280 4 T C -1.714 173.099 174.700 0.190 0.000 0.984 4 T CA -1.582 60.715 62.100 0.327 0.000 0.972 4 T CB 0.978 69.954 68.868 0.180 0.000 1.039 4 T HN 0.238 nan 8.240 nan 0.000 0.530 5 P HA 0.121 nan 4.420 nan 0.000 0.228 5 P C 0.840 178.115 177.300 -0.041 0.000 1.151 5 P CA 0.769 63.895 63.100 0.043 0.000 0.770 5 P CB -0.070 31.647 31.700 0.028 0.000 0.786 6 L N -3.523 117.629 121.223 -0.119 0.000 2.693 6 L HA 0.185 4.513 4.340 -0.020 0.000 0.235 6 L C 1.756 178.297 176.870 -0.549 0.000 1.127 6 L CA -0.250 54.318 54.840 -0.455 0.000 0.914 6 L CB -0.458 41.130 42.059 -0.784 0.000 1.193 6 L HN -0.098 nan 8.230 nan 0.000 0.502 7 F N 2.032 121.846 119.950 -0.227 0.000 2.063 7 F HA -0.332 4.184 4.527 -0.018 0.000 0.298 7 F C 2.543 178.266 175.800 -0.128 0.000 1.105 7 F CA 2.254 60.218 58.000 -0.060 0.000 1.215 7 F CB -0.028 38.989 39.000 0.028 0.000 0.972 7 F HN 0.155 nan 8.300 nan 0.000 0.483 8 E N 0.589 120.643 120.200 -0.242 0.000 2.118 8 E HA -0.257 4.081 4.350 -0.020 0.000 0.195 8 E C 2.117 178.528 176.600 -0.314 0.000 0.992 8 E CA 1.375 57.596 56.400 -0.298 0.000 0.804 8 E CB -0.182 29.461 29.700 -0.095 0.000 0.741 8 E HN 0.298 nan 8.360 nan 0.000 0.458 9 K N 0.013 120.186 120.400 -0.379 0.000 2.057 9 K HA -0.127 4.181 4.320 -0.020 0.000 0.207 9 K C 2.143 178.616 176.600 -0.211 0.000 1.049 9 K CA 1.464 57.554 56.287 -0.329 0.000 0.931 9 K CB -0.484 31.655 32.500 -0.601 0.000 0.714 9 K HN 0.304 nan 8.250 nan 0.000 0.440 10 H N -0.488 118.477 119.070 -0.176 0.000 2.321 10 H HA -0.062 4.482 4.556 -0.020 0.000 0.300 10 H C 2.128 177.369 175.328 -0.145 0.000 1.087 10 H CA 1.554 57.565 56.048 -0.062 0.000 1.319 10 H CB -0.635 29.023 29.762 -0.173 0.000 1.379 10 H HN -0.051 nan 8.280 nan 0.000 0.501 11 V N 1.101 120.873 119.914 -0.237 0.000 2.295 11 V HA -0.216 3.892 4.120 -0.020 0.000 0.246 11 V C 2.546 178.575 176.094 -0.109 0.000 1.049 11 V CA 2.054 64.203 62.300 -0.252 0.000 1.024 11 V CB -0.429 31.124 31.823 -0.449 0.000 0.648 11 V HN 0.286 nan 8.190 nan 0.000 0.447 12 E N 0.308 120.453 120.200 -0.092 0.000 2.160 12 E HA -0.177 4.162 4.350 -0.020 0.000 0.195 12 E C 1.896 178.520 176.600 0.040 0.000 0.991 12 E CA 1.228 57.614 56.400 -0.024 0.000 0.810 12 E CB -0.353 29.334 29.700 -0.021 0.000 0.742 12 E HN 0.583 nan 8.360 nan 0.000 0.466 13 L N -1.048 120.238 121.223 0.105 0.000 2.551 13 L HA 0.103 4.431 4.340 -0.020 0.000 0.228 13 L C 1.332 178.310 176.870 0.179 0.000 1.153 13 L CA 0.477 55.435 54.840 0.197 0.000 0.851 13 L CB -0.288 42.007 42.059 0.393 0.000 0.959 13 L HN 0.434 nan 8.230 nan 0.000 0.451 14 G N 0.199 109.052 108.800 0.087 0.000 2.160 14 G HA2 -0.265 3.684 3.960 -0.020 0.000 0.244 14 G HA3 -0.265 3.684 3.960 -0.020 0.000 0.244 14 G C 0.374 175.279 174.900 0.008 0.000 1.022 14 G CA 0.085 45.212 45.100 0.044 0.000 0.741 14 G HN 0.512 nan 8.290 nan 0.000 0.508 15 A N -0.315 122.472 122.820 -0.056 0.000 2.386 15 A HA 0.602 4.910 4.320 -0.020 0.000 0.248 15 A C 0.771 178.163 177.584 -0.320 0.000 1.082 15 A CA 0.611 52.474 52.037 -0.289 0.000 0.789 15 A CB 0.416 19.024 19.000 -0.654 0.000 1.025 15 A HN 0.720 nan 8.150 nan 0.000 0.490 16 K N 2.559 122.648 120.400 -0.517 0.000 2.284 16 K HA 0.294 4.602 4.320 -0.020 0.000 0.287 16 K C -0.589 175.771 176.600 -0.400 0.000 1.081 16 K CA -0.356 55.635 56.287 -0.494 0.000 0.910 16 K CB 0.168 32.148 32.500 -0.868 0.000 1.088 16 K HN 0.639 nan 8.250 nan 0.000 0.478 17 M N 4.105 123.576 119.600 -0.216 0.000 2.216 17 M HA 0.270 4.738 4.480 -0.020 0.000 0.356 17 M C -0.213 176.047 176.300 -0.067 0.000 1.205 17 M CA -0.596 54.635 55.300 -0.115 0.000 1.122 17 M CB 0.950 33.556 32.600 0.010 0.000 1.571 17 M HN 0.443 nan 8.290 nan 0.000 0.464 18 V N 1.741 121.637 119.914 -0.029 0.000 3.130 18 V HA 0.453 4.561 4.120 -0.020 0.000 0.310 18 V C -1.357 174.788 176.094 0.086 0.000 1.158 18 V CA -0.774 61.538 62.300 0.021 0.000 1.029 18 V CB 2.545 34.379 31.823 0.018 0.000 1.057 18 V HN 0.849 nan 8.190 nan 0.000 0.436 19 D N 3.034 123.495 120.400 0.102 0.000 2.347 19 D HA 0.229 4.857 4.640 -0.020 0.000 0.235 19 D C -1.378 175.048 176.300 0.210 0.000 1.149 19 D CA 0.030 54.107 54.000 0.127 0.000 0.850 19 D CB 0.828 41.668 40.800 0.067 0.000 1.061 19 D HN 0.363 nan 8.370 nan 0.000 0.487 20 F N 3.430 123.450 119.950 0.117 0.000 2.403 20 F HA 0.451 4.967 4.527 -0.018 0.000 0.355 20 F C 0.572 176.526 175.800 0.258 0.000 1.119 20 F CA -0.582 57.507 58.000 0.149 0.000 1.007 20 F CB 1.059 40.126 39.000 0.111 0.000 1.194 20 F HN 0.497 nan 8.300 nan 0.000 0.443 21 A N 4.060 126.643 122.820 -0.395 0.000 2.783 21 A HA 0.068 4.376 4.320 -0.020 0.000 0.292 21 A C 1.653 179.280 177.584 0.072 0.000 1.495 21 A CA 1.422 53.325 52.037 -0.223 0.000 0.787 21 A CB -2.179 16.614 19.000 -0.344 0.000 1.017 21 A HN 2.616 nan 8.150 nan 0.000 0.516 22 G N -4.277 104.534 108.800 0.019 0.000 2.179 22 G HA2 -0.314 3.635 3.960 -0.020 0.000 0.260 22 G HA3 -0.314 3.635 3.960 -0.020 0.000 0.260 22 G C -0.095 174.715 174.900 -0.150 0.000 0.977 22 G CA 0.628 45.681 45.100 -0.078 0.000 0.641 22 G HN 1.460 nan 8.290 nan 0.000 0.533 23 W N 0.583 121.901 121.300 0.030 0.000 2.520 23 W HA 0.625 5.273 4.660 -0.021 0.000 0.323 23 W C 0.437 176.981 176.519 0.041 0.000 1.062 23 W CA -0.964 56.409 57.345 0.047 0.000 1.215 23 W CB 1.084 30.613 29.460 0.115 0.000 1.340 23 W HN 0.190 nan 8.180 nan 0.000 0.516 24 E N 3.943 124.270 120.200 0.211 0.000 1.996 24 E HA 0.187 4.526 4.350 -0.020 0.000 0.280 24 E C -0.436 176.304 176.600 0.233 0.000 1.092 24 E CA -0.037 56.457 56.400 0.157 0.000 0.862 24 E CB 0.111 29.826 29.700 0.024 0.000 1.066 24 E HN 0.225 nan 8.360 nan 0.000 0.396 25 M N 4.796 124.483 119.600 0.144 0.000 2.716 25 M HA 0.444 4.913 4.480 -0.020 0.000 0.307 25 M C -2.501 173.720 176.300 -0.133 0.000 1.223 25 M CA -2.828 52.471 55.300 -0.003 0.000 0.871 25 M CB 1.563 34.115 32.600 -0.079 0.000 1.739 25 M HN 0.306 nan 8.290 nan 0.000 0.475 26 P HA 0.150 nan 4.420 nan 0.000 0.287 26 P C 0.362 177.457 177.300 -0.342 0.000 1.294 26 P CA -0.310 62.515 63.100 -0.458 0.000 0.776 26 P CB 1.257 32.463 31.700 -0.823 0.000 0.889 27 L N 5.451 126.480 121.223 -0.324 0.000 2.072 27 L HA 0.047 4.375 4.340 -0.020 0.000 0.205 27 L C 0.326 177.163 176.870 -0.055 0.000 1.079 27 L CA 1.724 56.462 54.840 -0.171 0.000 0.752 27 L CB -0.763 41.188 42.059 -0.179 0.000 0.906 27 L HN 0.511 nan 8.230 nan 0.000 0.436 28 Y N -6.525 113.667 120.300 -0.180 0.000 2.702 28 Y HA 0.356 4.895 4.550 -0.019 0.000 0.336 28 Y C -0.515 175.242 175.900 -0.238 0.000 1.203 28 Y CA -1.697 56.334 58.100 -0.114 0.000 1.072 28 Y CB -0.236 38.219 38.460 -0.008 0.000 1.327 28 Y HN -0.073 nan 8.280 nan 0.000 0.456 29 Y N 0.030 120.493 120.300 0.272 0.000 2.506 29 Y HA 0.126 4.664 4.550 -0.020 0.000 0.287 29 Y C 2.129 178.185 175.900 0.260 0.000 1.147 29 Y CA 1.783 59.993 58.100 0.183 0.000 1.241 29 Y CB 0.219 38.753 38.460 0.123 0.000 1.279 29 Y HN 0.846 nan 8.280 nan 0.000 0.527 30 T N -2.960 111.832 114.554 0.397 0.000 3.234 30 T HA 0.329 4.667 4.350 -0.020 0.000 0.235 30 T C 0.550 175.264 174.700 0.022 0.000 0.971 30 T CA 0.495 62.714 62.100 0.198 0.000 1.292 30 T CB -0.131 68.805 68.868 0.112 0.000 0.994 30 T HN 0.149 nan 8.240 nan 0.000 0.412 31 S N -0.824 114.836 115.700 -0.067 0.000 2.552 31 S HA 0.527 4.985 4.470 -0.020 0.000 0.272 31 S C 0.501 175.015 174.600 -0.143 0.000 1.150 31 S CA -0.891 57.087 58.200 -0.371 0.000 0.849 31 S CB 0.630 63.664 63.200 -0.275 0.000 1.113 31 S HN 0.223 nan 8.310 nan 0.000 0.458 32 I N 0.897 121.351 120.570 -0.194 0.000 2.163 32 I HA -0.152 4.006 4.170 -0.020 0.000 0.243 32 I C 2.068 178.330 176.117 0.241 0.000 1.085 32 I CA 1.727 63.076 61.300 0.081 0.000 1.347 32 I CB -0.422 37.640 38.000 0.102 0.000 1.044 32 I HN 0.678 nan 8.210 nan 0.000 0.408 33 F N 0.864 120.785 119.950 -0.047 0.000 2.069 33 F HA -0.286 4.229 4.527 -0.020 0.000 0.298 33 F C 2.755 178.539 175.800 -0.026 0.000 1.113 33 F CA 1.276 59.263 58.000 -0.023 0.000 1.214 33 F CB -0.321 38.660 39.000 -0.031 0.000 0.978 33 F HN 0.136 nan 8.300 nan 0.000 0.474 34 E N 0.708 121.011 120.200 0.171 0.000 2.085 34 E HA -0.257 4.082 4.350 -0.020 0.000 0.194 34 E C 1.834 178.464 176.600 0.049 0.000 0.994 34 E CA 1.596 58.043 56.400 0.078 0.000 0.801 34 E CB -0.057 29.669 29.700 0.045 0.000 0.743 34 E HN 0.477 nan 8.360 nan 0.000 0.453 35 E N -0.426 119.815 120.200 0.068 0.000 2.106 35 E HA -0.133 4.206 4.350 -0.020 0.000 0.192 35 E C 2.114 178.736 176.600 0.036 0.000 0.984 35 E CA 1.022 57.443 56.400 0.036 0.000 0.806 35 E CB 0.213 29.958 29.700 0.075 0.000 0.750 35 E HN 0.123 nan 8.360 nan 0.000 0.458 36 V N 1.033 120.991 119.914 0.074 0.000 2.358 36 V HA -0.271 3.838 4.120 -0.020 0.000 0.246 36 V C 2.205 178.293 176.094 -0.011 0.000 1.047 36 V CA 1.595 63.924 62.300 0.048 0.000 1.035 36 V CB -0.327 31.507 31.823 0.018 0.000 0.658 36 V HN 0.350 nan 8.190 nan 0.000 0.452 37 M N -0.389 119.196 119.600 -0.024 0.000 2.213 37 M HA -0.127 4.342 4.480 -0.020 0.000 0.263 37 M C 2.302 178.578 176.300 -0.039 0.000 1.062 37 M CA 1.814 57.085 55.300 -0.049 0.000 1.105 37 M CB -0.503 32.072 32.600 -0.041 0.000 1.385 37 M HN 0.419 nan 8.290 nan 0.000 0.417 38 A N -0.193 122.606 122.820 -0.036 0.000 1.930 38 A HA -0.079 4.229 4.320 -0.020 0.000 0.217 38 A C 2.202 179.751 177.584 -0.058 0.000 1.175 38 A CA 1.338 53.340 52.037 -0.059 0.000 0.627 38 A CB -0.805 18.143 19.000 -0.086 0.000 0.815 38 A HN 0.292 nan 8.150 nan 0.000 0.443 39 V N 0.144 120.044 119.914 -0.024 0.000 2.427 39 V HA -0.178 3.930 4.120 -0.020 0.000 0.248 39 V C 2.579 178.682 176.094 0.016 0.000 1.051 39 V CA 1.816 64.130 62.300 0.023 0.000 1.048 39 V CB -0.711 31.189 31.823 0.128 0.000 0.666 39 V HN 0.444 nan 8.190 nan 0.000 0.456 40 R N -0.156 120.342 120.500 -0.005 0.000 2.200 40 R HA 0.020 4.348 4.340 -0.020 0.000 0.208 40 R C 2.065 178.363 176.300 -0.004 0.000 1.033 40 R CA 0.846 56.943 56.100 -0.004 0.000 1.000 40 R CB -0.133 30.119 30.300 -0.080 0.000 0.906 40 R HN 0.494 nan 8.270 nan 0.000 0.462 41 K N -0.216 120.170 120.400 -0.022 0.000 2.344 41 K HA 0.021 4.329 4.320 -0.020 0.000 0.200 41 K C 1.288 177.871 176.600 -0.027 0.000 1.132 41 K CA 0.855 57.129 56.287 -0.022 0.000 0.935 41 K CB 0.507 32.989 32.500 -0.030 0.000 1.089 41 K HN 0.106 nan 8.250 nan 0.000 0.496 42 S N -0.931 114.742 115.700 -0.046 0.000 3.420 42 S HA 0.287 4.745 4.470 -0.020 0.000 0.173 42 S C -0.115 174.421 174.600 -0.107 0.000 0.800 42 S CA -0.044 58.119 58.200 -0.063 0.000 0.963 42 S CB 0.922 64.083 63.200 -0.066 0.000 1.236 42 S HN 0.008 nan 8.310 nan 0.000 0.827 43 V N 0.760 120.575 119.914 -0.165 0.000 2.924 43 V HA 0.723 4.831 4.120 -0.020 0.000 0.300 43 V C -1.101 174.809 176.094 -0.307 0.000 1.227 43 V CA 0.275 62.398 62.300 -0.295 0.000 0.954 43 V CB 1.391 32.891 31.823 -0.538 0.000 1.055 43 V HN 1.094 nan 8.190 nan 0.000 0.429 44 G N 5.353 113.984 108.800 -0.281 0.000 2.530 44 G HA2 0.660 4.608 3.960 -0.020 0.000 0.316 44 G HA3 0.660 4.608 3.960 -0.020 0.000 0.316 44 G C -1.006 173.687 174.900 -0.345 0.000 1.298 44 G CA -0.684 44.219 45.100 -0.327 0.000 0.948 44 G HN 1.030 nan 8.290 nan 0.000 0.486 45 M N 2.538 121.909 119.600 -0.381 0.000 2.227 45 M HA 0.723 5.191 4.480 -0.020 0.000 0.335 45 M C -1.681 174.551 176.300 -0.114 0.000 1.053 45 M CA -0.679 54.557 55.300 -0.107 0.000 0.973 45 M CB 1.018 33.552 32.600 -0.109 0.000 1.623 45 M HN 0.328 nan 8.290 nan 0.000 0.434 46 F N 2.221 122.337 119.950 0.276 0.000 2.495 46 F HA 0.375 4.890 4.527 -0.019 0.000 0.327 46 F C -0.134 175.927 175.800 0.436 0.000 1.103 46 F CA -0.876 57.330 58.000 0.343 0.000 0.949 46 F CB 1.253 40.391 39.000 0.230 0.000 1.142 46 F HN 0.479 nan 8.300 nan 0.000 0.457 47 D N 2.337 123.102 120.400 0.609 0.000 2.347 47 D HA 0.319 4.947 4.640 -0.020 0.000 0.235 47 D C -0.134 176.322 176.300 0.260 0.000 1.149 47 D CA -0.239 54.006 54.000 0.408 0.000 0.850 47 D CB 1.190 42.153 40.800 0.271 0.000 1.061 47 D HN 0.347 nan 8.370 nan 0.000 0.487 48 V N 1.504 121.569 119.914 0.253 0.000 2.804 48 V HA 0.285 4.393 4.120 -0.020 0.000 0.360 48 V C 0.912 177.114 176.094 0.181 0.000 1.282 48 V CA -0.500 61.964 62.300 0.274 0.000 1.274 48 V CB 0.029 31.956 31.823 0.173 0.000 1.415 48 V HN 0.337 nan 8.190 nan 0.000 0.610 49 S N 1.723 117.490 115.700 0.111 0.000 2.603 49 S HA -0.050 4.408 4.470 -0.020 0.000 0.229 49 S C 1.696 176.148 174.600 -0.247 0.000 0.972 49 S CA 1.141 59.320 58.200 -0.035 0.000 0.935 49 S CB -0.490 62.705 63.200 -0.009 0.000 0.769 49 S HN 1.013 nan 8.310 nan 0.000 0.536 50 H N 0.112 118.781 119.070 -0.668 0.000 2.535 50 H HA 0.238 4.783 4.556 -0.019 0.000 0.273 50 H C 0.597 175.551 175.328 -0.624 0.000 0.983 50 H CA -0.053 55.202 56.048 -1.323 0.000 1.238 50 H CB -0.568 28.203 29.762 -1.652 0.000 1.412 50 H HN 0.280 nan 8.280 nan 0.000 0.562 51 M N 1.689 120.899 119.600 -0.649 0.000 2.245 51 M HA 0.251 4.720 4.480 -0.020 0.000 0.330 51 M C 0.976 177.085 176.300 -0.318 0.000 1.098 51 M CA 0.237 55.242 55.300 -0.492 0.000 1.172 51 M CB 0.602 32.962 32.600 -0.400 0.000 1.467 51 M HN 0.315 nan 8.290 nan 0.000 0.454 52 G N 1.510 110.118 108.800 -0.319 0.000 2.410 52 G HA2 0.576 4.525 3.960 -0.020 0.000 0.330 52 G HA3 0.576 4.525 3.960 -0.020 0.000 0.330 52 G C -1.108 173.479 174.900 -0.521 0.000 1.142 52 G CA -0.413 44.464 45.100 -0.373 0.000 0.902 52 G HN 0.647 nan 8.290 nan 0.000 0.491 53 E N -0.137 119.762 120.200 -0.501 0.000 2.246 53 E HA 0.474 4.812 4.350 -0.020 0.000 0.266 53 E C -1.190 175.227 176.600 -0.305 0.000 0.880 53 E CA -0.321 55.832 56.400 -0.412 0.000 0.762 53 E CB 2.170 31.743 29.700 -0.212 0.000 1.180 53 E HN 0.403 nan 8.360 nan 0.000 0.416 54 F N 2.073 122.015 119.950 -0.012 0.000 2.492 54 F HA 0.517 5.038 4.527 -0.010 0.000 0.327 54 F C -0.171 175.656 175.800 0.046 0.000 1.079 54 F CA -1.364 56.654 58.000 0.031 0.000 0.967 54 F CB 1.480 40.551 39.000 0.119 0.000 1.169 54 F HN 0.157 nan 8.300 nan 0.000 0.472 55 L N 3.624 125.011 121.223 0.274 0.000 2.322 55 L HA 0.696 5.025 4.340 -0.020 0.000 0.281 55 L C -1.479 175.505 176.870 0.189 0.000 1.014 55 L CA -0.754 54.190 54.840 0.174 0.000 0.815 55 L CB 1.591 43.717 42.059 0.112 0.000 1.247 55 L HN 0.393 nan 8.230 nan 0.000 0.421 56 V N 5.448 125.468 119.914 0.177 0.000 2.326 56 V HA 0.419 4.527 4.120 -0.020 0.000 0.281 56 V C -0.277 175.899 176.094 0.137 0.000 1.015 56 V CA -0.612 61.793 62.300 0.175 0.000 0.823 56 V CB 1.407 33.382 31.823 0.253 0.000 1.009 56 V HN 0.699 nan 8.190 nan 0.000 0.436 57 K N 3.087 123.543 120.400 0.093 0.000 2.270 57 K HA 0.859 5.168 4.320 -0.020 0.000 0.255 57 K C 0.089 176.722 176.600 0.055 0.000 0.936 57 K CA -0.408 55.927 56.287 0.079 0.000 0.809 57 K CB 2.276 34.815 32.500 0.065 0.000 1.131 57 K HN 0.957 nan 8.250 nan 0.000 0.427 58 G N 2.347 111.187 108.800 0.067 0.000 2.333 58 G HA2 -0.035 3.913 3.960 -0.020 0.000 0.330 58 G HA3 -0.035 3.913 3.960 -0.020 0.000 0.330 58 G C -2.811 172.134 174.900 0.076 0.000 1.465 58 G CA -1.086 44.046 45.100 0.053 0.000 0.996 58 G HN 0.283 nan 8.290 nan 0.000 0.655 59 P HA -0.028 nan 4.420 nan 0.000 0.217 59 P C 0.893 178.256 177.300 0.105 0.000 1.148 59 P CA 1.439 64.582 63.100 0.073 0.000 0.828 59 P CB 0.201 31.931 31.700 0.050 0.000 0.783 60 E N -1.449 118.827 120.200 0.127 0.000 2.499 60 E HA 0.290 4.628 4.350 -0.020 0.000 0.207 60 E C 1.362 178.116 176.600 0.256 0.000 1.034 60 E CA -0.281 56.240 56.400 0.202 0.000 1.098 60 E CB 0.031 29.878 29.700 0.245 0.000 1.148 60 E HN 0.116 nan 8.360 nan 0.000 0.447 61 A N 0.637 123.588 122.820 0.218 0.000 1.908 61 A HA -0.165 4.143 4.320 -0.020 0.000 0.218 61 A C 2.305 180.090 177.584 0.335 0.000 1.181 61 A CA 1.242 53.438 52.037 0.265 0.000 0.627 61 A CB -0.465 18.676 19.000 0.234 0.000 0.818 61 A HN 0.196 nan 8.150 nan 0.000 0.445 62 V N 0.940 121.057 119.914 0.338 0.000 2.237 62 V HA -0.270 3.838 4.120 -0.020 0.000 0.245 62 V C 3.038 179.355 176.094 0.372 0.000 1.046 62 V CA 2.547 65.101 62.300 0.422 0.000 1.007 62 V CB -1.112 30.863 31.823 0.254 0.000 0.638 62 V HN 0.817 nan 8.190 nan 0.000 0.445 63 S N 0.090 115.980 115.700 0.316 0.000 2.400 63 S HA -0.255 4.203 4.470 -0.020 0.000 0.232 63 S C 1.956 176.726 174.600 0.283 0.000 1.025 63 S CA 1.784 60.188 58.200 0.339 0.000 0.993 63 S CB -0.820 62.612 63.200 0.387 0.000 0.808 63 S HN 0.504 nan 8.310 nan 0.000 0.478 64 F N 2.883 122.802 119.950 -0.052 0.000 2.075 64 F HA 0.025 4.538 4.527 -0.024 0.000 0.297 64 F C 2.044 177.659 175.800 -0.310 0.000 1.113 64 F CA 0.863 58.479 58.000 -0.641 0.000 1.218 64 F CB -0.480 38.216 39.000 -0.507 0.000 0.984 64 F HN 0.092 nan 8.300 nan 0.000 0.472 65 I N 0.567 120.960 120.570 -0.294 0.000 2.226 65 I HA -0.282 3.876 4.170 -0.020 0.000 0.245 65 I C 2.099 178.013 176.117 -0.339 0.000 1.100 65 I CA 1.845 62.843 61.300 -0.504 0.000 1.374 65 I CB -1.492 36.062 38.000 -0.744 0.000 1.057 65 I HN 0.188 nan 8.210 nan 0.000 0.413 66 D N 0.238 120.615 120.400 -0.039 0.000 2.263 66 D HA -0.235 4.393 4.640 -0.020 0.000 0.208 66 D C 2.010 178.364 176.300 0.089 0.000 0.971 66 D CA 0.775 54.822 54.000 0.079 0.000 0.867 66 D CB -0.073 40.860 40.800 0.223 0.000 0.929 66 D HN 0.253 nan 8.370 nan 0.000 0.492 67 F N 0.070 119.955 119.950 -0.109 0.000 2.335 67 F HA 0.145 4.658 4.527 -0.024 0.000 0.296 67 F C 1.680 177.405 175.800 -0.125 0.000 1.091 67 F CA 0.754 58.730 58.000 -0.039 0.000 1.399 67 F CB -0.025 38.955 39.000 -0.033 0.000 1.067 67 F HN -0.054 nan 8.300 nan 0.000 0.520 68 L N 0.425 121.417 121.223 -0.386 0.000 2.068 68 L HA 0.018 4.346 4.340 -0.020 0.000 0.204 68 L C 1.109 177.787 176.870 -0.320 0.000 1.076 68 L CA 0.569 55.138 54.840 -0.452 0.000 0.753 68 L CB -0.502 41.209 42.059 -0.580 0.000 0.910 68 L HN 0.097 nan 8.230 nan 0.000 0.439 69 I N -3.596 116.770 120.570 -0.341 0.000 2.797 69 I HA 0.159 4.317 4.170 -0.020 0.000 0.310 69 I C 1.475 177.290 176.117 -0.503 0.000 0.990 69 I CA -0.341 60.736 61.300 -0.372 0.000 1.228 69 I CB 1.415 39.187 38.000 -0.379 0.000 1.406 69 I HN 0.009 nan 8.210 nan 0.000 0.534 70 T N -0.334 113.839 114.554 -0.635 0.000 3.014 70 T HA 0.013 4.352 4.350 -0.020 0.000 0.263 70 T C 1.011 175.259 174.700 -0.754 0.000 1.078 70 T CA 0.264 61.748 62.100 -1.027 0.000 1.135 70 T CB -0.438 67.950 68.868 -0.801 0.000 0.895 70 T HN 0.658 nan 8.240 nan 0.000 0.480 71 N N 2.237 120.641 118.700 -0.494 0.000 2.381 71 N HA 0.133 4.861 4.740 -0.020 0.000 0.254 71 N C -0.936 174.468 175.510 -0.177 0.000 1.264 71 N CA -0.205 52.653 53.050 -0.320 0.000 0.942 71 N CB 0.867 39.183 38.487 -0.284 0.000 1.190 71 N HN 0.234 nan 8.380 nan 0.000 0.495 72 D N 1.014 121.370 120.400 -0.073 0.000 2.393 72 D HA 0.064 4.692 4.640 -0.020 0.000 0.232 72 D C 0.102 176.462 176.300 0.099 0.000 1.192 72 D CA -0.066 53.943 54.000 0.015 0.000 0.882 72 D CB -0.423 40.387 40.800 0.017 0.000 1.038 72 D HN 0.357 nan 8.370 nan 0.000 0.499 73 F N 2.472 122.395 119.950 -0.044 0.000 2.717 73 F HA 0.019 4.536 4.527 -0.017 0.000 0.295 73 F C 2.329 178.142 175.800 0.022 0.000 1.117 73 F CA 0.545 58.536 58.000 -0.015 0.000 1.361 73 F CB 0.076 39.059 39.000 -0.029 0.000 1.112 73 F HN 0.414 nan 8.300 nan 0.000 0.594 74 S N -0.422 115.349 115.700 0.119 0.000 2.407 74 S HA -0.228 4.230 4.470 -0.020 0.000 0.235 74 S C 1.783 176.369 174.600 -0.023 0.000 1.036 74 S CA 1.801 60.043 58.200 0.070 0.000 1.013 74 S CB -0.961 62.294 63.200 0.093 0.000 0.820 74 S HN 0.416 nan 8.310 nan 0.000 0.476 75 S N -0.310 115.354 115.700 -0.059 0.000 2.603 75 S HA 0.419 4.877 4.470 -0.020 0.000 0.232 75 S C 0.349 174.874 174.600 -0.125 0.000 1.016 75 S CA -0.659 57.499 58.200 -0.070 0.000 0.976 75 S CB -0.449 62.735 63.200 -0.026 0.000 0.921 75 S HN 0.444 nan 8.310 nan 0.000 0.516 76 L N 4.105 125.196 121.223 -0.220 0.000 2.601 76 L HA 0.158 4.487 4.340 -0.020 0.000 0.277 76 L C -1.877 174.864 176.870 -0.214 0.000 1.219 76 L CA -0.815 53.883 54.840 -0.237 0.000 0.915 76 L CB 0.448 42.262 42.059 -0.410 0.000 1.160 76 L HN 0.224 nan 8.230 nan 0.000 0.494 77 P HA 0.124 nan 4.420 nan 0.000 0.276 77 P C -1.014 176.237 177.300 -0.081 0.000 1.261 77 P CA -0.753 62.295 63.100 -0.088 0.000 0.800 77 P CB 0.712 32.378 31.700 -0.058 0.000 1.066 78 D N -0.403 119.962 120.400 -0.059 0.000 2.449 78 D HA 0.234 4.862 4.640 -0.020 0.000 0.236 78 D C 1.620 177.832 176.300 -0.146 0.000 1.149 78 D CA 1.672 55.644 54.000 -0.046 0.000 0.878 78 D CB -0.372 40.412 40.800 -0.027 0.000 1.198 78 D HN 0.731 nan 8.370 nan 0.000 0.446 79 G N 0.793 109.418 108.800 -0.292 0.000 2.179 79 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.260 79 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.260 79 G C 0.470 174.956 174.900 -0.691 0.000 0.977 79 G CA 0.189 44.761 45.100 -0.880 0.000 0.641 79 G HN 0.421 nan 8.290 nan 0.000 0.533 80 K N 0.688 121.003 120.400 -0.142 0.000 2.110 80 K HA 0.818 5.127 4.320 -0.020 0.000 0.263 80 K C 0.316 177.112 176.600 0.327 0.000 0.975 80 K CA 0.314 56.644 56.287 0.071 0.000 0.895 80 K CB 1.661 34.178 32.500 0.029 0.000 1.060 80 K HN 0.590 nan 8.250 nan 0.000 0.448 81 A N 2.962 125.948 122.820 0.277 0.000 2.350 81 A HA 0.814 5.123 4.320 -0.020 0.000 0.318 81 A C -1.018 176.711 177.584 0.241 0.000 1.132 81 A CA -0.774 51.343 52.037 0.133 0.000 0.811 81 A CB 1.087 19.948 19.000 -0.230 0.000 1.313 81 A HN 0.739 nan 8.150 nan 0.000 0.454 82 I N -0.264 120.413 120.570 0.178 0.000 2.722 82 I HA 0.426 4.584 4.170 -0.020 0.000 0.292 82 I C -1.973 174.206 176.117 0.103 0.000 1.267 82 I CA -0.661 60.723 61.300 0.140 0.000 1.036 82 I CB 1.807 39.885 38.000 0.131 0.000 1.281 82 I HN 0.774 nan 8.210 nan 0.000 0.423 83 Y N 7.120 127.342 120.300 -0.130 0.000 2.308 83 Y HA 0.717 5.256 4.550 -0.019 0.000 0.329 83 Y C -0.240 175.491 175.900 -0.281 0.000 1.111 83 Y CA 0.155 58.163 58.100 -0.153 0.000 1.179 83 Y CB 1.273 39.632 38.460 -0.169 0.000 1.201 83 Y HN 0.597 nan 8.280 nan 0.000 0.483 84 S N 3.730 118.845 115.700 -0.975 0.000 2.661 84 S HA 0.777 5.235 4.470 -0.020 0.000 0.268 84 S C -2.100 171.995 174.600 -0.841 0.000 1.162 84 S CA -0.600 57.064 58.200 -0.892 0.000 0.817 84 S CB 0.728 63.611 63.200 -0.527 0.000 1.141 84 S HN 0.570 nan 8.310 nan 0.000 0.477 85 V N 2.041 121.575 119.914 -0.633 0.000 3.046 85 V HA 0.712 4.820 4.120 -0.020 0.000 0.316 85 V C -0.508 175.352 176.094 -0.389 0.000 1.104 85 V CA -0.745 61.276 62.300 -0.465 0.000 1.006 85 V CB 1.997 33.574 31.823 -0.410 0.000 1.058 85 V HN 0.888 nan 8.190 nan 0.000 0.440 86 M N 2.364 121.771 119.600 -0.322 0.000 2.204 86 M HA 0.561 5.029 4.480 -0.020 0.000 0.293 86 M C -1.481 174.641 176.300 -0.296 0.000 0.994 86 M CA -0.065 55.064 55.300 -0.284 0.000 0.925 86 M CB 1.140 33.588 32.600 -0.254 0.000 1.577 86 M HN 0.727 nan 8.290 nan 0.000 0.439 87 C N 3.032 122.196 119.300 -0.226 0.000 2.486 87 C HA 0.671 5.120 4.460 -0.020 0.000 0.348 87 C C 0.186 175.036 174.990 -0.234 0.000 1.203 87 C CA -0.824 58.063 59.018 -0.218 0.000 1.911 87 C CB 1.461 29.138 27.740 -0.106 0.000 2.340 87 C HN 0.956 nan 8.230 nan 0.000 0.511 88 N N 0.858 119.393 118.700 -0.275 0.000 2.476 88 N HA 0.182 4.910 4.740 -0.020 0.000 0.287 88 N C 0.642 176.168 175.510 0.028 0.000 1.262 88 N CA -0.423 52.509 53.050 -0.197 0.000 0.980 88 N CB 0.204 38.528 38.487 -0.272 0.000 1.163 88 N HN 0.538 nan 8.380 nan 0.000 0.592 89 E N -0.579 119.705 120.200 0.141 0.000 2.209 89 E HA -0.131 4.207 4.350 -0.020 0.000 0.196 89 E C 0.187 176.806 176.600 0.032 0.000 0.993 89 E CA 1.003 57.461 56.400 0.095 0.000 0.819 89 E CB -0.387 29.392 29.700 0.131 0.000 0.745 89 E HN 0.526 nan 8.360 nan 0.000 0.477 90 N N -0.413 118.299 118.700 0.019 0.000 2.322 90 N HA 0.043 4.771 4.740 -0.020 0.000 0.194 90 N C 0.998 176.504 175.510 -0.007 0.000 1.126 90 N CA 0.790 53.844 53.050 0.007 0.000 0.845 90 N CB 1.035 39.527 38.487 0.008 0.000 0.976 90 N HN 0.248 nan 8.380 nan 0.000 0.475 91 G N -0.176 108.610 108.800 -0.022 0.000 2.179 91 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.260 91 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.260 91 G C 0.502 175.360 174.900 -0.070 0.000 0.977 91 G CA 0.101 45.181 45.100 -0.034 0.000 0.641 91 G HN 0.590 nan 8.290 nan 0.000 0.533 92 G N -0.397 108.359 108.800 -0.074 0.000 2.467 92 G HA2 0.538 4.486 3.960 -0.020 0.000 0.257 92 G HA3 0.538 4.486 3.960 -0.020 0.000 0.257 92 G C 0.284 175.114 174.900 -0.118 0.000 1.227 92 G CA -0.588 44.463 45.100 -0.082 0.000 0.835 92 G HN 0.664 nan 8.290 nan 0.000 0.556 93 I N 2.046 122.569 120.570 -0.079 0.000 2.379 93 I HA 0.088 4.246 4.170 -0.020 0.000 0.290 93 I C 1.060 177.175 176.117 -0.003 0.000 1.063 93 I CA -0.169 61.096 61.300 -0.059 0.000 1.351 93 I CB 1.146 39.159 38.000 0.021 0.000 1.410 93 I HN 0.463 nan 8.210 nan 0.000 0.505 94 I N 3.766 124.198 120.570 -0.230 0.000 2.406 94 I HA -0.012 4.146 4.170 -0.020 0.000 0.249 94 I C 0.430 176.199 176.117 -0.580 0.000 1.122 94 I CA 1.124 62.203 61.300 -0.368 0.000 1.431 94 I CB 0.049 37.652 38.000 -0.662 0.000 1.087 94 I HN 0.666 nan 8.210 nan 0.000 0.424 95 D N -0.625 119.447 120.400 -0.546 0.000 2.798 95 D HA 0.098 4.726 4.640 -0.020 0.000 0.265 95 D C -2.018 174.076 176.300 -0.343 0.000 1.223 95 D CA -0.540 53.002 54.000 -0.763 0.000 0.743 95 D CB 1.274 41.700 40.800 -0.622 0.000 1.276 95 D HN 0.026 nan 8.370 nan 0.000 0.421 96 D N 0.950 121.222 120.400 -0.212 0.000 2.272 96 D HA 0.737 5.365 4.640 -0.020 0.000 0.247 96 D C 0.057 176.276 176.300 -0.135 0.000 0.990 96 D CA -0.535 53.369 54.000 -0.160 0.000 0.931 96 D CB 1.653 42.471 40.800 0.030 0.000 1.195 96 D HN 0.586 nan 8.370 nan 0.000 0.477 97 L N -3.394 117.732 121.223 -0.162 0.000 2.933 97 L HA 0.736 5.065 4.340 -0.020 0.000 0.271 97 L C -1.780 175.069 176.870 -0.036 0.000 1.071 97 L CA -1.185 53.599 54.840 -0.093 0.000 0.938 97 L CB 1.648 43.621 42.059 -0.142 0.000 1.534 97 L HN 0.206 nan 8.230 nan 0.000 0.396 98 V N 1.257 121.149 119.914 -0.037 0.000 2.531 98 V HA 0.637 4.745 4.120 -0.020 0.000 0.301 98 V C -0.371 175.636 176.094 -0.144 0.000 1.034 98 V CA -0.487 61.776 62.300 -0.062 0.000 0.865 98 V CB 1.887 33.648 31.823 -0.104 0.000 0.995 98 V HN 0.529 nan 8.190 nan 0.000 0.424 99 V N 5.097 124.909 119.914 -0.170 0.000 2.513 99 V HA 0.524 4.632 4.120 -0.020 0.000 0.299 99 V C -1.121 174.943 176.094 -0.051 0.000 1.035 99 V CA -0.804 61.440 62.300 -0.093 0.000 0.889 99 V CB 1.832 33.520 31.823 -0.224 0.000 0.988 99 V HN 0.756 nan 8.190 nan 0.000 0.440 100 Y N 2.822 123.186 120.300 0.106 0.000 2.335 100 Y HA 0.476 5.014 4.550 -0.021 0.000 0.338 100 Y C 0.472 176.597 175.900 0.375 0.000 0.977 100 Y CA -0.774 57.424 58.100 0.163 0.000 1.114 100 Y CB 1.570 39.808 38.460 -0.370 0.000 1.182 100 Y HN 0.340 nan 8.280 nan 0.000 0.463 101 K N 3.914 124.711 120.400 0.662 0.000 2.231 101 K HA 0.239 4.547 4.320 -0.020 0.000 0.275 101 K C 0.163 177.075 176.600 0.519 0.000 1.105 101 K CA 0.089 56.666 56.287 0.482 0.000 0.931 101 K CB 0.640 33.179 32.500 0.064 0.000 1.296 101 K HN 0.706 nan 8.250 nan 0.000 0.446 102 V N 1.844 122.041 119.914 0.473 0.000 2.346 102 V HA -0.081 4.027 4.120 -0.020 0.000 0.244 102 V C 0.935 177.177 176.094 0.246 0.000 1.037 102 V CA 1.545 64.108 62.300 0.437 0.000 1.029 102 V CB -0.202 31.792 31.823 0.286 0.000 0.663 102 V HN 0.886 nan 8.190 nan 0.000 0.454 103 S N -2.835 112.981 115.700 0.195 0.000 2.636 103 S HA 0.407 4.865 4.470 -0.020 0.000 0.268 103 S C -2.741 171.934 174.600 0.125 0.000 1.159 103 S CA -0.754 57.522 58.200 0.126 0.000 0.815 103 S CB 1.138 64.402 63.200 0.107 0.000 1.130 103 S HN -0.026 nan 8.310 nan 0.000 0.471 104 P HA 0.047 nan 4.420 nan 0.000 0.221 104 P C -0.048 177.327 177.300 0.125 0.000 1.145 104 P CA 1.324 64.482 63.100 0.097 0.000 0.795 104 P CB -0.120 31.622 31.700 0.069 0.000 0.775 105 D N -1.710 118.760 120.400 0.115 0.000 2.395 105 D HA 0.086 4.714 4.640 -0.020 0.000 0.213 105 D C 0.210 176.586 176.300 0.127 0.000 1.110 105 D CA 0.183 54.251 54.000 0.113 0.000 0.835 105 D CB 0.323 41.173 40.800 0.084 0.000 0.965 105 D HN 0.190 nan 8.370 nan 0.000 0.505 106 E N 0.473 120.767 120.200 0.157 0.000 2.311 106 E HA 0.631 4.970 4.350 -0.020 0.000 0.281 106 E C -1.827 174.905 176.600 0.222 0.000 0.905 106 E CA -0.842 55.657 56.400 0.165 0.000 0.778 106 E CB 1.480 31.258 29.700 0.131 0.000 1.240 106 E HN -0.021 nan 8.360 nan 0.000 0.410 107 A N 4.722 127.674 122.820 0.220 0.000 2.449 107 A HA 0.706 5.014 4.320 -0.020 0.000 0.302 107 A C -1.560 176.125 177.584 0.169 0.000 1.048 107 A CA -0.650 51.541 52.037 0.257 0.000 0.708 107 A CB 1.127 20.291 19.000 0.272 0.000 1.274 107 A HN 0.576 nan 8.150 nan 0.000 0.410 108 L N 1.947 123.266 121.223 0.161 0.000 2.329 108 L HA 0.615 4.943 4.340 -0.020 0.000 0.279 108 L C -0.460 176.501 176.870 0.151 0.000 1.014 108 L CA -0.250 54.649 54.840 0.099 0.000 0.814 108 L CB 1.880 43.900 42.059 -0.066 0.000 1.257 108 L HN 0.741 nan 8.230 nan 0.000 0.424 109 M N 3.675 123.332 119.600 0.094 0.000 2.243 109 M HA 0.463 4.932 4.480 -0.020 0.000 0.324 109 M C -1.097 175.147 176.300 -0.094 0.000 1.031 109 M CA -0.696 54.629 55.300 0.043 0.000 0.949 109 M CB 2.339 35.011 32.600 0.120 0.000 1.615 109 M HN 0.167 nan 8.290 nan 0.000 0.430 110 V N 4.554 124.428 119.914 -0.066 0.000 2.357 110 V HA 0.615 4.723 4.120 -0.020 0.000 0.284 110 V C -0.126 175.846 176.094 -0.203 0.000 1.018 110 V CA -0.737 61.471 62.300 -0.153 0.000 0.841 110 V CB 1.465 33.279 31.823 -0.014 0.000 0.991 110 V HN 0.731 nan 8.190 nan 0.000 0.437 111 V N 2.283 122.006 119.914 -0.318 0.000 3.113 111 V HA 0.685 4.793 4.120 -0.020 0.000 0.316 111 V C 0.016 175.962 176.094 -0.246 0.000 1.125 111 V CA -1.165 60.980 62.300 -0.258 0.000 1.026 111 V CB 2.092 33.767 31.823 -0.247 0.000 1.080 111 V HN 0.686 nan 8.190 nan 0.000 0.444 112 N N 0.674 119.261 118.700 -0.189 0.000 2.453 112 N HA 0.263 4.991 4.740 -0.020 0.000 0.253 112 N C 1.271 176.700 175.510 -0.137 0.000 1.252 112 N CA 0.507 53.463 53.050 -0.157 0.000 0.917 112 N CB 1.728 40.177 38.487 -0.063 0.000 1.117 112 N HN 1.010 nan 8.380 nan 0.000 0.442 113 A N 2.206 124.933 122.820 -0.155 0.000 1.883 113 A HA -0.173 4.136 4.320 -0.020 0.000 0.217 113 A C 2.041 179.670 177.584 0.074 0.000 1.186 113 A CA 2.217 54.213 52.037 -0.067 0.000 0.624 113 A CB -0.877 18.079 19.000 -0.073 0.000 0.822 113 A HN 0.765 nan 8.150 nan 0.000 0.444 114 A N -0.513 122.328 122.820 0.034 0.000 2.125 114 A HA -0.091 4.217 4.320 -0.020 0.000 0.219 114 A C 1.399 179.016 177.584 0.055 0.000 1.156 114 A CA 1.401 53.461 52.037 0.039 0.000 0.671 114 A CB -0.366 18.629 19.000 -0.008 0.000 0.794 114 A HN 0.577 nan 8.150 nan 0.000 0.459 115 N N -0.630 118.090 118.700 0.033 0.000 2.204 115 N HA 0.217 4.945 4.740 -0.020 0.000 0.219 115 N C 1.044 176.619 175.510 0.107 0.000 1.151 115 N CA -0.038 53.029 53.050 0.028 0.000 0.867 115 N CB 0.217 38.646 38.487 -0.096 0.000 1.043 115 N HN 0.464 nan 8.380 nan 0.000 0.516 116 I N 1.468 122.124 120.570 0.143 0.000 2.118 116 I HA -0.319 3.839 4.170 -0.020 0.000 0.241 116 I C 2.589 178.923 176.117 0.362 0.000 1.070 116 I CA 1.560 63.027 61.300 0.280 0.000 1.327 116 I CB -0.079 38.042 38.000 0.202 0.000 1.034 116 I HN 0.239 nan 8.210 nan 0.000 0.405 117 E N 1.579 121.918 120.200 0.232 0.000 2.031 117 E HA -0.313 4.025 4.350 -0.020 0.000 0.193 117 E C 2.275 178.998 176.600 0.205 0.000 0.994 117 E CA 1.682 58.211 56.400 0.215 0.000 0.800 117 E CB -0.078 29.707 29.700 0.142 0.000 0.752 117 E HN 0.328 nan 8.360 nan 0.000 0.447 118 K N 0.240 120.733 120.400 0.154 0.000 2.009 118 K HA -0.219 4.089 4.320 -0.020 0.000 0.210 118 K C 1.790 178.491 176.600 0.167 0.000 1.049 118 K CA 2.141 58.503 56.287 0.126 0.000 0.929 118 K CB -0.131 32.406 32.500 0.062 0.000 0.714 118 K HN 0.095 nan 8.250 nan 0.000 0.440 119 D N 0.078 120.591 120.400 0.189 0.000 2.104 119 D HA -0.181 4.447 4.640 -0.020 0.000 0.194 119 D C 1.638 178.059 176.300 0.201 0.000 0.994 119 D CA 1.028 55.177 54.000 0.248 0.000 0.830 119 D CB -0.386 40.652 40.800 0.397 0.000 0.959 119 D HN 0.194 nan 8.370 nan 0.000 0.452 120 F N 1.588 121.458 119.950 -0.133 0.000 2.126 120 F HA -0.147 4.374 4.527 -0.011 0.000 0.299 120 F C 1.842 177.538 175.800 -0.174 0.000 1.096 120 F CA 1.424 59.123 58.000 -0.501 0.000 1.255 120 F CB -0.590 38.135 39.000 -0.458 0.000 0.997 120 F HN -0.041 nan 8.300 nan 0.000 0.479 121 N N -0.821 117.849 118.700 -0.050 0.000 2.142 121 N HA -0.254 4.474 4.740 -0.020 0.000 0.186 121 N C 1.994 177.497 175.510 -0.010 0.000 1.023 121 N CA 1.114 54.105 53.050 -0.099 0.000 0.852 121 N CB -0.608 37.901 38.487 0.036 0.000 0.998 121 N HN 0.489 nan 8.380 nan 0.000 0.424 122 W N 2.284 123.556 121.300 -0.047 0.000 2.355 122 W HA -0.108 4.538 4.660 -0.024 0.000 0.309 122 W C 1.574 178.175 176.519 0.137 0.000 1.206 122 W CA 1.092 58.475 57.345 0.064 0.000 1.284 122 W CB -0.299 29.185 29.460 0.039 0.000 1.145 122 W HN 0.016 nan 8.180 nan 0.000 0.502 123 I N 0.934 121.557 120.570 0.087 0.000 2.226 123 I HA -0.333 3.825 4.170 -0.020 0.000 0.245 123 I C 2.545 178.672 176.117 0.018 0.000 1.100 123 I CA 1.477 62.796 61.300 0.031 0.000 1.374 123 I CB -0.631 37.394 38.000 0.041 0.000 1.057 123 I HN -0.091 nan 8.210 nan 0.000 0.413 124 K N 0.703 120.964 120.400 -0.232 0.000 2.057 124 K HA -0.126 4.182 4.320 -0.020 0.000 0.206 124 K C 2.173 178.643 176.600 -0.216 0.000 1.050 124 K CA 1.741 57.850 56.287 -0.297 0.000 0.935 124 K CB -0.126 32.039 32.500 -0.558 0.000 0.715 124 K HN 0.354 nan 8.250 nan 0.000 0.439 125 S N 0.093 115.641 115.700 -0.254 0.000 2.595 125 S HA -0.100 4.358 4.470 -0.020 0.000 0.235 125 S C 1.152 175.469 174.600 -0.471 0.000 0.974 125 S CA 0.709 58.707 58.200 -0.337 0.000 0.942 125 S CB -0.272 62.703 63.200 -0.376 0.000 0.766 125 S HN 0.312 nan 8.310 nan 0.000 0.536 126 H N 0.636 119.604 119.070 -0.170 0.000 2.893 126 H HA 0.293 4.843 4.556 -0.010 0.000 0.270 126 H C 1.732 177.225 175.328 0.276 0.000 1.095 126 H CA 0.733 56.778 56.048 -0.004 0.000 1.186 126 H CB 0.547 30.223 29.762 -0.144 0.000 1.562 126 H HN 0.668 nan 8.280 nan 0.000 0.536 127 S N 0.282 116.077 115.700 0.159 0.000 2.562 127 S HA -0.056 4.402 4.470 -0.020 0.000 0.221 127 S C 1.910 176.512 174.600 0.004 0.000 0.975 127 S CA 0.104 58.227 58.200 -0.128 0.000 0.918 127 S CB 0.427 63.331 63.200 -0.494 0.000 0.772 127 S HN 0.250 nan 8.310 nan 0.000 0.531 128 K N 2.234 122.641 120.400 0.010 0.000 2.049 128 K HA -0.234 4.074 4.320 -0.020 0.000 0.219 128 K C 0.469 177.039 176.600 -0.051 0.000 1.056 128 K CA 2.226 58.490 56.287 -0.037 0.000 0.946 128 K CB -0.451 32.016 32.500 -0.056 0.000 0.723 128 K HN 0.401 nan 8.250 nan 0.000 0.453 129 N N -0.411 118.253 118.700 -0.059 0.000 2.346 129 N HA 0.157 4.885 4.740 -0.020 0.000 0.225 129 N C -1.292 173.871 175.510 -0.578 0.000 1.144 129 N CA 0.203 53.074 53.050 -0.298 0.000 0.837 129 N CB 0.196 38.441 38.487 -0.404 0.000 1.069 129 N HN 0.038 nan 8.380 nan 0.000 0.487 130 F N -0.840 119.018 119.950 -0.153 0.000 2.565 130 F HA 0.231 4.743 4.527 -0.024 0.000 0.313 130 F C 0.256 175.951 175.800 -0.175 0.000 1.091 130 F CA -1.454 56.455 58.000 -0.151 0.000 0.915 130 F CB 1.339 40.231 39.000 -0.181 0.000 1.208 130 F HN -0.186 nan 8.300 nan 0.000 0.453 131 D N 3.279 123.705 120.400 0.044 0.000 2.551 131 D HA 0.353 4.981 4.640 -0.020 0.000 0.223 131 D C -0.766 175.532 176.300 -0.004 0.000 1.144 131 D CA 0.321 54.320 54.000 -0.001 0.000 1.025 131 D CB -0.050 40.752 40.800 0.005 0.000 1.085 131 D HN 0.371 nan 8.370 nan 0.000 0.506 132 V N -0.826 119.041 119.914 -0.077 0.000 3.206 132 V HA 0.667 4.775 4.120 -0.020 0.000 0.305 132 V C -0.759 175.253 176.094 -0.137 0.000 1.257 132 V CA -1.026 61.206 62.300 -0.112 0.000 1.057 132 V CB 2.229 33.908 31.823 -0.239 0.000 1.075 132 V HN 0.097 nan 8.190 nan 0.000 0.443 133 E N 0.554 120.702 120.200 -0.085 0.000 2.246 133 E HA 0.669 5.007 4.350 -0.020 0.000 0.266 133 E C -1.640 174.949 176.600 -0.019 0.000 0.880 133 E CA -0.708 55.657 56.400 -0.057 0.000 0.762 133 E CB 2.569 32.262 29.700 -0.012 0.000 1.180 133 E HN 0.660 nan 8.360 nan 0.000 0.416 134 V N 2.810 122.714 119.914 -0.016 0.000 2.398 134 V HA 0.391 4.499 4.120 -0.020 0.000 0.286 134 V C -0.145 176.079 176.094 0.216 0.000 1.026 134 V CA -0.452 61.901 62.300 0.088 0.000 0.868 134 V CB 1.267 33.104 31.823 0.023 0.000 0.982 134 V HN 0.732 nan 8.190 nan 0.000 0.443 135 S N 3.145 119.003 115.700 0.263 0.000 2.548 135 S HA 0.516 4.974 4.470 -0.020 0.000 0.286 135 S C -0.768 173.928 174.600 0.160 0.000 1.098 135 S CA -0.890 57.455 58.200 0.241 0.000 0.930 135 S CB 1.628 64.906 63.200 0.130 0.000 1.070 135 S HN 0.733 nan 8.310 nan 0.000 0.480 136 N N 1.670 120.294 118.700 -0.128 0.000 2.457 136 N HA 0.390 5.118 4.740 -0.020 0.000 0.250 136 N C 0.548 176.021 175.510 -0.061 0.000 0.982 136 N CA -0.718 52.202 53.050 -0.217 0.000 0.941 136 N CB 0.510 38.474 38.487 -0.871 0.000 1.120 136 N HN 0.802 nan 8.380 nan 0.000 0.505 137 I N 0.772 121.350 120.570 0.013 0.000 3.941 137 I HA 0.229 4.387 4.170 -0.020 0.000 0.335 137 I C 0.895 176.999 176.117 -0.022 0.000 1.402 137 I CA -0.350 60.946 61.300 -0.007 0.000 1.112 137 I CB 0.492 38.491 38.000 -0.002 0.000 1.043 137 I HN 0.276 nan 8.210 nan 0.000 0.395 138 S N 1.790 117.472 115.700 -0.030 0.000 2.365 138 S HA -0.256 4.202 4.470 -0.020 0.000 0.225 138 S C 1.570 176.187 174.600 0.028 0.000 1.039 138 S CA 2.343 60.528 58.200 -0.025 0.000 1.033 138 S CB -0.444 62.748 63.200 -0.013 0.000 0.887 138 S HN 0.623 nan 8.310 nan 0.000 0.447 139 D N 0.842 121.263 120.400 0.036 0.000 2.265 139 D HA -0.099 4.530 4.640 -0.020 0.000 0.208 139 D C 1.586 177.915 176.300 0.049 0.000 0.977 139 D CA 1.550 55.584 54.000 0.058 0.000 0.871 139 D CB -0.031 40.787 40.800 0.031 0.000 0.925 139 D HN 0.577 nan 8.370 nan 0.000 0.485 140 T N -4.262 110.308 114.554 0.026 0.000 3.231 140 T HA 0.281 4.619 4.350 -0.020 0.000 0.292 140 T C 0.151 174.856 174.700 0.010 0.000 1.001 140 T CA -0.593 61.519 62.100 0.021 0.000 0.920 140 T CB 0.426 69.302 68.868 0.012 0.000 1.140 140 T HN -0.207 nan 8.240 nan 0.000 0.525 141 T N 2.225 116.781 114.554 0.003 0.000 2.856 141 T HA 0.803 5.141 4.350 -0.020 0.000 0.283 141 T C -0.442 174.250 174.700 -0.013 0.000 1.008 141 T CA -0.580 61.509 62.100 -0.018 0.000 0.997 141 T CB 1.704 70.542 68.868 -0.049 0.000 0.992 141 T HN 0.515 nan 8.240 nan 0.000 0.454 142 A N 2.278 125.092 122.820 -0.010 0.000 2.354 142 A HA 0.929 5.237 4.320 -0.020 0.000 0.321 142 A C -1.507 176.079 177.584 0.003 0.000 1.125 142 A CA -0.702 51.339 52.037 0.006 0.000 0.799 142 A CB 1.258 20.276 19.000 0.030 0.000 1.293 142 A HN 0.669 nan 8.150 nan 0.000 0.452 143 L N 1.465 122.705 121.223 0.029 0.000 2.470 143 L HA 0.687 5.015 4.340 -0.020 0.000 0.268 143 L C -1.489 175.460 176.870 0.131 0.000 0.964 143 L CA -0.025 54.841 54.840 0.044 0.000 0.839 143 L CB 1.448 43.502 42.059 -0.008 0.000 1.276 143 L HN 0.627 nan 8.230 nan 0.000 0.403 144 I N 4.163 124.835 120.570 0.171 0.000 2.465 144 I HA 0.731 4.889 4.170 -0.020 0.000 0.291 144 I C -0.203 176.087 176.117 0.289 0.000 1.014 144 I CA -0.729 60.740 61.300 0.281 0.000 1.093 144 I CB 2.123 40.306 38.000 0.306 0.000 1.267 144 I HN 0.762 nan 8.210 nan 0.000 0.431 145 A N 6.157 129.201 122.820 0.374 0.000 2.271 145 A HA 0.614 4.922 4.320 -0.020 0.000 0.317 145 A C -1.170 176.727 177.584 0.521 0.000 1.245 145 A CA -0.237 52.031 52.037 0.386 0.000 0.857 145 A CB 0.386 19.566 19.000 0.300 0.000 1.175 145 A HN 0.542 nan 8.150 nan 0.000 0.512 146 F N 3.191 123.305 119.950 0.273 0.000 2.311 146 F HA 0.379 4.894 4.527 -0.020 0.000 0.371 146 F C -0.132 175.822 175.800 0.256 0.000 1.083 146 F CA -0.345 57.793 58.000 0.229 0.000 1.113 146 F CB 1.094 40.210 39.000 0.192 0.000 1.349 146 F HN 0.545 nan 8.300 nan 0.000 0.470 147 Q N 3.564 123.431 119.800 0.110 0.000 2.312 147 Q HA 0.806 5.134 4.340 -0.020 0.000 0.263 147 Q C -0.145 175.843 176.000 -0.021 0.000 0.995 147 Q CA -0.843 55.022 55.803 0.104 0.000 0.853 147 Q CB 2.209 31.093 28.738 0.243 0.000 1.300 147 Q HN 0.879 nan 8.270 nan 0.000 0.448 148 G N 1.946 110.742 108.800 -0.007 0.000 2.337 148 G HA2 0.053 4.001 3.960 -0.020 0.000 0.310 148 G HA3 0.053 4.001 3.960 -0.020 0.000 0.310 148 G C -2.561 172.332 174.900 -0.011 0.000 1.534 148 G CA -0.759 44.325 45.100 -0.027 0.000 0.982 148 G HN 0.280 nan 8.290 nan 0.000 0.672 149 P HA -0.081 nan 4.420 nan 0.000 0.219 149 P C 0.877 178.188 177.300 0.019 0.000 1.146 149 P CA 1.220 64.323 63.100 0.006 0.000 0.808 149 P CB 0.199 31.903 31.700 0.006 0.000 0.779 150 K N -0.878 119.524 120.400 0.004 0.000 2.397 150 K HA 0.327 4.635 4.320 -0.020 0.000 0.202 150 K C 1.856 178.489 176.600 0.055 0.000 1.022 150 K CA 0.034 56.335 56.287 0.024 0.000 1.141 150 K CB 0.159 32.658 32.500 -0.002 0.000 0.857 150 K HN -0.041 nan 8.250 nan 0.000 0.514 151 A N 1.786 124.645 122.820 0.065 0.000 1.851 151 A HA -0.289 4.019 4.320 -0.020 0.000 0.216 151 A C 2.226 180.069 177.584 0.431 0.000 1.195 151 A CA 1.653 53.797 52.037 0.178 0.000 0.622 151 A CB -0.462 18.677 19.000 0.232 0.000 0.831 151 A HN 0.398 nan 8.150 nan 0.000 0.444 152 Q N 0.071 120.143 119.800 0.453 0.000 2.030 152 Q HA -0.268 4.060 4.340 -0.020 0.000 0.204 152 Q C 2.058 178.169 176.000 0.184 0.000 0.986 152 Q CA 2.249 58.289 55.803 0.395 0.000 0.843 152 Q CB -0.334 28.649 28.738 0.409 0.000 0.904 152 Q HN 0.864 nan 8.270 nan 0.000 0.420 153 E N -1.041 119.250 120.200 0.152 0.000 2.204 153 E HA -0.156 4.182 4.350 -0.020 0.000 0.195 153 E C 1.615 178.270 176.600 0.093 0.000 0.990 153 E CA 1.557 58.013 56.400 0.094 0.000 0.821 153 E CB -0.187 29.556 29.700 0.072 0.000 0.750 153 E HN 0.259 nan 8.360 nan 0.000 0.477 154 T N 1.132 115.779 114.554 0.154 0.000 2.937 154 T HA -0.019 4.319 4.350 -0.020 0.000 0.260 154 T C 1.663 176.449 174.700 0.142 0.000 1.051 154 T CA 0.729 62.934 62.100 0.176 0.000 1.141 154 T CB -0.092 68.940 68.868 0.274 0.000 0.879 154 T HN 0.086 nan 8.240 nan 0.000 0.459 155 L N 1.409 122.730 121.223 0.164 0.000 2.179 155 L HA 0.118 4.446 4.340 -0.020 0.000 0.208 155 L C 2.434 179.219 176.870 -0.142 0.000 1.096 155 L CA 1.583 56.359 54.840 -0.106 0.000 0.779 155 L CB -0.759 41.191 42.059 -0.182 0.000 0.922 155 L HN 0.052 nan 8.230 nan 0.000 0.443 156 Q N 1.065 120.812 119.800 -0.087 0.000 2.133 156 Q HA -0.304 4.025 4.340 -0.020 0.000 0.208 156 Q C 1.988 177.943 176.000 -0.075 0.000 0.991 156 Q CA 2.505 58.255 55.803 -0.089 0.000 0.867 156 Q CB -0.470 28.245 28.738 -0.039 0.000 0.911 156 Q HN 0.792 nan 8.270 nan 0.000 0.417 157 E N -0.839 119.328 120.200 -0.055 0.000 2.463 157 E HA -0.148 4.190 4.350 -0.020 0.000 0.201 157 E C 1.252 177.814 176.600 -0.064 0.000 1.045 157 E CA 0.842 57.213 56.400 -0.048 0.000 0.872 157 E CB -0.174 29.507 29.700 -0.033 0.000 0.797 157 E HN 0.477 nan 8.360 nan 0.000 0.538 158 L N 0.974 122.141 121.223 -0.094 0.000 2.616 158 L HA 0.221 4.549 4.340 -0.020 0.000 0.229 158 L C 0.047 176.857 176.870 -0.100 0.000 1.110 158 L CA -0.290 54.489 54.840 -0.101 0.000 0.884 158 L CB 1.079 43.054 42.059 -0.140 0.000 1.115 158 L HN -0.025 nan 8.230 nan 0.000 0.481 159 V N 0.431 120.282 119.914 -0.104 0.000 2.435 159 V HA 0.056 4.165 4.120 -0.020 0.000 0.290 159 V C 1.144 177.200 176.094 -0.064 0.000 1.030 159 V CA -0.567 61.676 62.300 -0.096 0.000 0.881 159 V CB 1.606 33.349 31.823 -0.134 0.000 0.983 159 V HN 0.324 nan 8.190 nan 0.000 0.445 160 E N 2.005 122.177 120.200 -0.047 0.000 2.418 160 E HA -0.052 4.287 4.350 -0.020 0.000 0.197 160 E C -0.197 176.388 176.600 -0.025 0.000 1.026 160 E CA 0.550 56.931 56.400 -0.031 0.000 0.862 160 E CB 0.287 29.973 29.700 -0.022 0.000 0.799 160 E HN 0.707 nan 8.360 nan 0.000 0.518 161 D N 0.508 120.890 120.400 -0.029 0.000 2.350 161 D HA 0.281 4.910 4.640 -0.020 0.000 0.238 161 D C -0.294 175.991 176.300 -0.024 0.000 0.989 161 D CA -0.574 53.414 54.000 -0.019 0.000 0.921 161 D CB 1.659 42.454 40.800 -0.008 0.000 1.297 161 D HN 0.172 nan 8.370 nan 0.000 0.490 162 G N 0.820 109.615 108.800 -0.009 0.000 2.354 162 G HA2 0.228 4.176 3.960 -0.020 0.000 0.266 162 G HA3 0.228 4.176 3.960 -0.020 0.000 0.266 162 G C 1.190 176.095 174.900 0.008 0.000 1.242 162 G CA -0.257 44.842 45.100 -0.002 0.000 0.923 162 G HN 0.416 nan 8.290 nan 0.000 0.476 163 L N 1.639 122.857 121.223 -0.008 0.000 2.141 163 L HA -0.058 4.271 4.340 -0.020 0.000 0.209 163 L C 2.719 179.673 176.870 0.140 0.000 1.094 163 L CA 0.995 55.846 54.840 0.018 0.000 0.763 163 L CB -0.114 41.877 42.059 -0.112 0.000 0.908 163 L HN 0.599 nan 8.230 nan 0.000 0.437 164 E N 1.046 121.312 120.200 0.110 0.000 2.209 164 E HA -0.244 4.094 4.350 -0.020 0.000 0.196 164 E C 1.810 178.473 176.600 0.105 0.000 0.993 164 E CA 1.324 57.795 56.400 0.118 0.000 0.819 164 E CB -0.011 29.736 29.700 0.079 0.000 0.745 164 E HN 0.464 nan 8.360 nan 0.000 0.477 165 E N -0.401 119.848 120.200 0.083 0.000 2.418 165 E HA -0.032 4.306 4.350 -0.020 0.000 0.197 165 E C 0.056 176.706 176.600 0.083 0.000 1.026 165 E CA 0.187 56.627 56.400 0.066 0.000 0.862 165 E CB 0.022 29.747 29.700 0.042 0.000 0.799 165 E HN 0.352 nan 8.360 nan 0.000 0.518 166 I N 1.969 122.618 120.570 0.132 0.000 2.291 166 I HA 0.166 4.325 4.170 -0.020 0.000 0.292 166 I C 0.370 176.594 176.117 0.178 0.000 1.064 166 I CA -0.699 60.698 61.300 0.161 0.000 1.269 166 I CB 0.824 38.974 38.000 0.250 0.000 1.418 166 I HN -0.043 nan 8.210 nan 0.000 0.485 167 A N 6.356 129.255 122.820 0.133 0.000 2.296 167 A HA 0.210 4.518 4.320 -0.020 0.000 0.264 167 A C -0.512 177.192 177.584 0.201 0.000 1.097 167 A CA -0.209 51.917 52.037 0.150 0.000 0.811 167 A CB 0.178 19.248 19.000 0.117 0.000 1.072 167 A HN 0.600 nan 8.150 nan 0.000 0.495 168 Y N -0.324 120.021 120.300 0.075 0.000 2.610 168 Y HA 0.164 4.703 4.550 -0.019 0.000 0.332 168 Y C -0.051 175.975 175.900 0.210 0.000 1.201 168 Y CA 0.914 59.075 58.100 0.102 0.000 1.465 168 Y CB -0.503 38.022 38.460 0.109 0.000 1.283 168 Y HN 0.614 nan 8.280 nan 0.000 0.563 169 Y N 1.908 121.988 120.300 -0.366 0.000 3.389 169 Y HA -0.278 4.260 4.550 -0.020 0.000 0.213 169 Y C 0.058 175.939 175.900 -0.031 0.000 1.272 169 Y CA 1.100 59.028 58.100 -0.287 0.000 1.444 169 Y CB -1.544 36.676 38.460 -0.401 0.000 1.445 169 Y HN 0.538 nan 8.280 nan 0.000 0.583 170 S N -0.497 115.263 115.700 0.099 0.000 2.661 170 S HA 0.913 5.371 4.470 -0.020 0.000 0.285 170 S C -0.693 174.048 174.600 0.234 0.000 1.138 170 S CA -0.252 58.011 58.200 0.105 0.000 0.855 170 S CB 2.531 65.757 63.200 0.043 0.000 1.136 170 S HN 0.361 nan 8.310 nan 0.000 0.484 171 F N -0.528 119.508 119.950 0.144 0.000 2.745 171 F HA 0.890 5.406 4.527 -0.018 0.000 0.316 171 F C -1.129 174.738 175.800 0.111 0.000 1.155 171 F CA -1.280 56.812 58.000 0.153 0.000 0.937 171 F CB 1.192 40.317 39.000 0.208 0.000 1.361 171 F HN 0.695 nan 8.300 nan 0.000 0.472 172 R N 0.697 121.404 120.500 0.346 0.000 2.604 172 R HA 0.452 4.780 4.340 -0.020 0.000 0.261 172 R C -2.215 174.213 176.300 0.215 0.000 1.080 172 R CA -1.141 55.077 56.100 0.196 0.000 0.917 172 R CB 1.664 32.004 30.300 0.066 0.000 1.252 172 R HN 0.727 nan 8.270 nan 0.000 0.456 173 K N 1.849 122.356 120.400 0.178 0.000 2.368 173 K HA 0.295 4.603 4.320 -0.020 0.000 0.282 173 K C -0.446 176.191 176.600 0.061 0.000 1.035 173 K CA -0.001 56.350 56.287 0.107 0.000 0.973 173 K CB 1.473 34.027 32.500 0.090 0.000 0.957 173 K HN 0.590 nan 8.250 nan 0.000 0.474 174 S N 2.629 118.350 115.700 0.036 0.000 2.929 174 S HA 0.588 5.046 4.470 -0.020 0.000 0.311 174 S C -1.504 173.094 174.600 -0.002 0.000 1.213 174 S CA -0.834 57.373 58.200 0.013 0.000 0.908 174 S CB 0.919 64.121 63.200 0.003 0.000 1.287 174 S HN 0.462 nan 8.310 nan 0.000 0.594 175 I N 1.980 122.540 120.570 -0.016 0.000 2.466 175 I HA 0.508 4.666 4.170 -0.020 0.000 0.289 175 I C -1.341 174.751 176.117 -0.041 0.000 1.026 175 I CA -0.713 60.574 61.300 -0.023 0.000 1.078 175 I CB 1.934 39.924 38.000 -0.017 0.000 1.249 175 I HN 0.276 nan 8.210 nan 0.000 0.429 176 V N 5.409 125.295 119.914 -0.046 0.000 2.444 176 V HA 0.492 4.600 4.120 -0.020 0.000 0.294 176 V C 0.684 176.743 176.094 -0.059 0.000 1.022 176 V CA -0.490 61.767 62.300 -0.071 0.000 0.850 176 V CB 1.484 33.253 31.823 -0.089 0.000 0.992 176 V HN 0.991 nan 8.190 nan 0.000 0.426 177 A N 3.979 126.759 122.820 -0.065 0.000 2.783 177 A HA 0.016 4.324 4.320 -0.020 0.000 0.292 177 A C 1.722 179.287 177.584 -0.031 0.000 1.495 177 A CA 1.381 53.387 52.037 -0.051 0.000 0.787 177 A CB -1.576 17.392 19.000 -0.053 0.000 1.017 177 A HN 2.697 nan 8.150 nan 0.000 0.516 178 G N -3.474 105.309 108.800 -0.029 0.000 2.162 178 G HA2 0.086 4.035 3.960 -0.020 0.000 0.260 178 G HA3 0.086 4.035 3.960 -0.020 0.000 0.260 178 G C 1.001 175.893 174.900 -0.014 0.000 0.976 178 G CA 1.122 46.211 45.100 -0.019 0.000 0.655 178 G HN 2.527 nan 8.290 nan 0.000 0.533 179 V N -3.233 116.672 119.914 -0.016 0.000 2.769 179 V HA 0.803 4.912 4.120 -0.020 0.000 0.312 179 V C 0.160 176.248 176.094 -0.011 0.000 1.061 179 V CA -1.505 60.789 62.300 -0.010 0.000 0.931 179 V CB 1.894 33.714 31.823 -0.005 0.000 1.010 179 V HN 0.273 nan 8.190 nan 0.000 0.433 180 E N 2.073 122.269 120.200 -0.007 0.000 2.417 180 E HA 0.387 4.726 4.350 -0.020 0.000 0.261 180 E C -0.468 176.125 176.600 -0.011 0.000 1.000 180 E CA 0.376 56.772 56.400 -0.006 0.000 0.919 180 E CB 0.683 30.381 29.700 -0.003 0.000 0.955 180 E HN 0.857 nan 8.360 nan 0.000 0.455 181 T N 3.012 117.560 114.554 -0.012 0.000 2.993 181 T HA 0.248 4.587 4.350 -0.020 0.000 0.312 181 T C -0.636 174.058 174.700 -0.010 0.000 1.115 181 T CA -0.723 61.367 62.100 -0.017 0.000 1.027 181 T CB 1.006 69.862 68.868 -0.021 0.000 1.116 181 T HN 0.326 nan 8.240 nan 0.000 0.464 182 L N 4.093 125.296 121.223 -0.034 0.000 2.261 182 L HA 0.614 4.942 4.340 -0.020 0.000 0.289 182 L C -0.862 176.010 176.870 0.002 0.000 1.059 182 L CA -0.482 54.338 54.840 -0.034 0.000 0.816 182 L CB 0.253 42.207 42.059 -0.174 0.000 1.191 182 L HN 0.426 nan 8.230 nan 0.000 0.431 183 V N 4.337 124.303 119.914 0.087 0.000 2.370 183 V HA 0.468 4.576 4.120 -0.020 0.000 0.279 183 V C 0.139 176.396 176.094 0.271 0.000 1.029 183 V CA -0.337 62.045 62.300 0.138 0.000 0.870 183 V CB 1.311 33.179 31.823 0.075 0.000 0.984 183 V HN 0.878 nan 8.190 nan 0.000 0.451 184 S N 4.205 120.091 115.700 0.310 0.000 2.526 184 S HA 0.609 5.067 4.470 -0.020 0.000 0.293 184 S C -0.428 174.365 174.600 0.321 0.000 1.092 184 S CA -0.988 57.428 58.200 0.360 0.000 0.980 184 S CB 1.798 65.224 63.200 0.376 0.000 1.048 184 S HN 0.709 nan 8.310 nan 0.000 0.483 185 R N 2.133 122.759 120.500 0.211 0.000 3.266 185 R HA 0.361 4.689 4.340 -0.020 0.000 0.224 185 R C -0.284 175.946 176.300 -0.117 0.000 1.525 185 R CA 0.162 56.239 56.100 -0.038 0.000 1.364 185 R CB -0.814 29.496 30.300 0.016 0.000 1.276 185 R HN 0.919 nan 8.270 nan 0.000 0.660 186 T N -1.322 113.153 114.554 -0.132 0.000 2.838 186 T HA 0.904 5.243 4.350 -0.020 0.000 0.292 186 T C -0.013 174.660 174.700 -0.044 0.000 1.113 186 T CA -0.511 61.435 62.100 -0.258 0.000 1.008 186 T CB 2.246 70.855 68.868 -0.433 0.000 1.259 186 T HN 0.419 nan 8.240 nan 0.000 0.520 187 G N -0.974 107.823 108.800 -0.005 0.000 2.322 187 G HA2 0.433 4.381 3.960 -0.020 0.000 0.295 187 G HA3 0.433 4.381 3.960 -0.020 0.000 0.295 187 G C -2.034 172.989 174.900 0.204 0.000 1.369 187 G CA -0.614 44.550 45.100 0.108 0.000 0.821 187 G HN 0.860 nan 8.290 nan 0.000 0.536 188 Y N 0.624 120.966 120.300 0.071 0.000 2.696 188 Y HA 0.399 4.938 4.550 -0.018 0.000 0.255 188 Y C 1.611 177.657 175.900 0.242 0.000 1.103 188 Y CA 0.493 58.698 58.100 0.175 0.000 1.126 188 Y CB 0.499 38.966 38.460 0.011 0.000 1.197 188 Y HN 0.773 nan 8.280 nan 0.000 0.574 189 T N -5.077 109.637 114.554 0.267 0.000 2.954 189 T HA 0.376 4.714 4.350 -0.020 0.000 0.252 189 T C 1.578 176.282 174.700 0.007 0.000 0.983 189 T CA 0.536 62.674 62.100 0.062 0.000 0.941 189 T CB 0.351 69.271 68.868 0.087 0.000 1.141 189 T HN 0.555 nan 8.240 nan 0.000 0.500 190 G N 1.120 109.986 108.800 0.110 0.000 2.175 190 G HA2 -0.161 3.787 3.960 -0.020 0.000 0.244 190 G HA3 -0.161 3.787 3.960 -0.020 0.000 0.244 190 G C -0.155 174.754 174.900 0.015 0.000 0.982 190 G CA 0.141 45.245 45.100 0.007 0.000 0.641 190 G HN 0.606 nan 8.290 nan 0.000 0.527 191 E N 0.235 120.467 120.200 0.053 0.000 2.281 191 E HA 0.518 4.856 4.350 -0.020 0.000 0.257 191 E C -0.269 176.328 176.600 -0.004 0.000 0.971 191 E CA -0.737 55.676 56.400 0.022 0.000 0.839 191 E CB 0.986 30.715 29.700 0.048 0.000 1.238 191 E HN 0.185 nan 8.360 nan 0.000 0.412 192 D N -0.991 119.385 120.400 -0.039 0.000 2.360 192 D HA 0.512 5.140 4.640 -0.020 0.000 0.242 192 D C -0.084 176.166 176.300 -0.083 0.000 1.184 192 D CA 0.465 54.412 54.000 -0.089 0.000 0.930 192 D CB 0.773 41.525 40.800 -0.080 0.000 1.161 192 D HN 0.506 nan 8.370 nan 0.000 0.447 193 G N -0.579 108.067 108.800 -0.257 0.000 0.000 193 G HA2 0.417 4.365 3.960 -0.020 0.000 0.000 193 G HA3 0.417 4.365 3.960 -0.020 0.000 0.000 193 G C -1.761 172.804 174.900 -0.559 0.000 0.000 193 G CA -0.871 44.106 45.100 -0.205 0.000 0.000 193 G HN 0.321 nan 8.290 nan 0.000 0.000 194 F N -0.405 119.674 119.950 0.214 0.000 2.643 194 F HA 0.727 5.242 4.527 -0.020 0.000 0.314 194 F C 0.030 175.941 175.800 0.184 0.000 1.096 194 F CA -0.826 57.285 58.000 0.185 0.000 0.953 194 F CB 2.409 41.516 39.000 0.179 0.000 1.345 194 F HN 0.427 nan 8.300 nan 0.000 0.468 195 E N 1.610 122.006 120.200 0.326 0.000 2.222 195 E HA 0.630 4.968 4.350 -0.020 0.000 0.267 195 E C -1.575 175.129 176.600 0.174 0.000 0.884 195 E CA -0.788 55.742 56.400 0.217 0.000 0.764 195 E CB 2.769 32.548 29.700 0.133 0.000 1.169 195 E HN 0.414 nan 8.360 nan 0.000 0.413 196 L N 3.226 124.527 121.223 0.130 0.000 2.316 196 L HA 0.504 4.833 4.340 -0.020 0.000 0.280 196 L C -0.391 176.495 176.870 0.026 0.000 1.006 196 L CA -0.409 54.471 54.840 0.066 0.000 0.836 196 L CB 1.238 43.328 42.059 0.052 0.000 1.221 196 L HN 0.433 nan 8.230 nan 0.000 0.418 197 M N 6.378 125.959 119.600 -0.032 0.000 2.180 197 M HA 0.705 5.173 4.480 -0.020 0.000 0.350 197 M C -1.116 175.152 176.300 -0.053 0.000 1.125 197 M CA -0.479 54.778 55.300 -0.070 0.000 1.031 197 M CB 1.210 33.707 32.600 -0.171 0.000 1.623 197 M HN 0.648 nan 8.290 nan 0.000 0.451 198 L N 0.890 122.093 121.223 -0.033 0.000 2.765 198 L HA 0.645 4.973 4.340 -0.020 0.000 0.263 198 L C -1.123 175.739 176.870 -0.014 0.000 1.068 198 L CA -1.276 53.552 54.840 -0.021 0.000 0.903 198 L CB 1.685 43.742 42.059 -0.003 0.000 1.512 198 L HN 0.533 nan 8.230 nan 0.000 0.404 199 E N 0.458 120.653 120.200 -0.008 0.000 2.414 199 E HA 0.199 4.537 4.350 -0.020 0.000 0.263 199 E C 0.888 177.493 176.600 0.009 0.000 1.000 199 E CA 0.462 56.861 56.400 -0.001 0.000 0.914 199 E CB 1.634 31.334 29.700 0.001 0.000 0.948 199 E HN 0.704 nan 8.360 nan 0.000 0.444 200 A N 4.776 127.604 122.820 0.013 0.000 1.948 200 A HA -0.302 4.006 4.320 -0.020 0.000 0.220 200 A C 1.931 179.528 177.584 0.021 0.000 1.177 200 A CA 2.173 54.224 52.037 0.023 0.000 0.636 200 A CB -0.547 18.473 19.000 0.033 0.000 0.815 200 A HN 0.765 nan 8.150 nan 0.000 0.449 201 K N -0.945 119.466 120.400 0.018 0.000 2.211 201 K HA -0.135 4.173 4.320 -0.020 0.000 0.204 201 K C 0.815 177.425 176.600 0.016 0.000 1.047 201 K CA 1.643 57.940 56.287 0.016 0.000 0.935 201 K CB -0.337 32.170 32.500 0.013 0.000 0.728 201 K HN 0.364 nan 8.250 nan 0.000 0.452 202 N N 0.601 119.311 118.700 0.017 0.000 2.280 202 N HA 0.115 4.843 4.740 -0.020 0.000 0.192 202 N C 1.382 176.913 175.510 0.034 0.000 1.109 202 N CA 0.671 53.733 53.050 0.021 0.000 0.855 202 N CB 0.588 39.083 38.487 0.015 0.000 0.974 202 N HN 0.353 nan 8.380 nan 0.000 0.482 203 A N 2.235 125.076 122.820 0.036 0.000 1.883 203 A HA -0.071 4.237 4.320 -0.020 0.000 0.217 203 A C -0.209 177.423 177.584 0.080 0.000 1.186 203 A CA 1.378 53.449 52.037 0.058 0.000 0.624 203 A CB -1.374 17.646 19.000 0.033 0.000 0.822 203 A HN 0.146 nan 8.150 nan 0.000 0.444 204 P HA -0.188 nan 4.420 nan 0.000 0.215 204 P C 1.602 178.966 177.300 0.106 0.000 1.157 204 P CA 1.798 64.925 63.100 0.045 0.000 0.868 204 P CB -0.032 31.671 31.700 0.006 0.000 0.788 205 K N -0.153 120.289 120.400 0.070 0.000 2.026 205 K HA -0.123 4.185 4.320 -0.020 0.000 0.208 205 K C 1.837 178.477 176.600 0.067 0.000 1.048 205 K CA 1.531 57.853 56.287 0.058 0.000 0.929 205 K CB -0.725 31.794 32.500 0.031 0.000 0.713 205 K HN -0.135 nan 8.250 nan 0.000 0.439 206 V N 0.899 120.856 119.914 0.071 0.000 2.343 206 V HA -0.258 3.850 4.120 -0.020 0.000 0.247 206 V C 2.103 178.245 176.094 0.080 0.000 1.051 206 V CA 1.904 64.232 62.300 0.047 0.000 1.036 206 V CB -0.744 31.105 31.823 0.043 0.000 0.654 206 V HN 0.584 nan 8.190 nan 0.000 0.451 207 W N 1.336 122.617 121.300 -0.032 0.000 2.358 207 W HA -0.180 4.469 4.660 -0.019 0.000 0.303 207 W C 2.084 178.587 176.519 -0.027 0.000 1.208 207 W CA 2.076 59.410 57.345 -0.019 0.000 1.274 207 W CB -0.347 29.110 29.460 -0.007 0.000 1.138 207 W HN 0.358 nan 8.180 nan 0.000 0.515 208 D N 0.440 120.969 120.400 0.215 0.000 2.117 208 D HA -0.129 4.499 4.640 -0.020 0.000 0.197 208 D C 2.367 178.652 176.300 -0.024 0.000 0.987 208 D CA 1.955 56.014 54.000 0.097 0.000 0.829 208 D CB -0.752 40.112 40.800 0.108 0.000 0.961 208 D HN 0.172 nan 8.370 nan 0.000 0.460 209 A N 0.805 123.607 122.820 -0.030 0.000 1.902 209 A HA -0.120 4.188 4.320 -0.020 0.000 0.217 209 A C 2.415 179.925 177.584 -0.123 0.000 1.181 209 A CA 0.907 52.904 52.037 -0.067 0.000 0.623 209 A CB -0.775 18.186 19.000 -0.064 0.000 0.818 209 A HN 0.192 nan 8.150 nan 0.000 0.443 210 L N -1.120 119.990 121.223 -0.188 0.000 2.093 210 L HA -0.188 4.141 4.340 -0.020 0.000 0.208 210 L C 2.821 179.564 176.870 -0.210 0.000 1.085 210 L CA 0.943 55.628 54.840 -0.258 0.000 0.755 210 L CB -0.457 41.374 42.059 -0.381 0.000 0.904 210 L HN 0.330 nan 8.230 nan 0.000 0.435 211 M N -0.279 119.139 119.600 -0.303 0.000 2.108 211 M HA -0.236 4.232 4.480 -0.020 0.000 0.261 211 M C 2.070 178.288 176.300 -0.135 0.000 1.066 211 M CA 1.685 56.819 55.300 -0.276 0.000 1.107 211 M CB -1.463 30.971 32.600 -0.276 0.000 1.356 211 M HN 0.296 nan 8.290 nan 0.000 0.406 212 N N 0.612 119.253 118.700 -0.097 0.000 2.149 212 N HA -0.118 4.610 4.740 -0.020 0.000 0.188 212 N C 1.599 177.081 175.510 -0.046 0.000 1.019 212 N CA 1.275 54.291 53.050 -0.057 0.000 0.857 212 N CB -0.138 38.322 38.487 -0.045 0.000 0.997 212 N HN 0.352 nan 8.380 nan 0.000 0.426 213 L N -0.268 120.928 121.223 -0.046 0.000 2.179 213 L HA -0.022 4.306 4.340 -0.020 0.000 0.208 213 L C 2.163 179.040 176.870 0.011 0.000 1.096 213 L CA 0.412 55.245 54.840 -0.010 0.000 0.779 213 L CB -0.403 41.657 42.059 0.001 0.000 0.922 213 L HN 0.237 nan 8.230 nan 0.000 0.443 214 L N -0.210 121.014 121.223 0.002 0.000 2.012 214 L HA -0.227 4.101 4.340 -0.020 0.000 0.210 214 L C 2.832 179.675 176.870 -0.044 0.000 1.073 214 L CA 1.470 56.297 54.840 -0.021 0.000 0.748 214 L CB -0.542 41.468 42.059 -0.082 0.000 0.891 214 L HN 0.244 nan 8.230 nan 0.000 0.431 215 R N -0.164 120.306 120.500 -0.050 0.000 2.127 215 R HA -0.144 4.184 4.340 -0.020 0.000 0.238 215 R C 2.273 178.557 176.300 -0.027 0.000 1.134 215 R CA 0.856 56.932 56.100 -0.041 0.000 0.975 215 R CB -0.223 30.054 30.300 -0.038 0.000 0.865 215 R HN 0.298 nan 8.270 nan 0.000 0.447 216 K N 0.839 121.227 120.400 -0.020 0.000 2.057 216 K HA -0.120 4.188 4.320 -0.020 0.000 0.207 216 K C 1.763 178.356 176.600 -0.011 0.000 1.049 216 K CA 1.196 57.476 56.287 -0.012 0.000 0.931 216 K CB -0.120 32.376 32.500 -0.006 0.000 0.714 216 K HN 0.306 nan 8.250 nan 0.000 0.440 217 I N -1.465 119.099 120.570 -0.011 0.000 3.889 217 I HA 0.229 4.387 4.170 -0.020 0.000 0.332 217 I C -0.503 175.598 176.117 -0.028 0.000 1.493 217 I CA -0.380 60.911 61.300 -0.014 0.000 1.158 217 I CB -0.071 37.926 38.000 -0.005 0.000 1.117 217 I HN -0.009 nan 8.210 nan 0.000 0.411 218 D N 0.779 121.159 120.400 -0.032 0.000 2.800 218 D HA -0.130 4.498 4.640 -0.020 0.000 0.232 218 D C 0.716 176.980 176.300 -0.059 0.000 1.137 218 D CA 1.081 55.058 54.000 -0.039 0.000 0.718 218 D CB -0.959 39.823 40.800 -0.030 0.000 1.084 218 D HN 0.706 nan 8.370 nan 0.000 0.432 219 G N -0.287 108.468 108.800 -0.076 0.000 2.543 219 G HA2 0.743 4.691 3.960 -0.020 0.000 0.290 219 G HA3 0.743 4.691 3.960 -0.020 0.000 0.290 219 G C -0.268 174.552 174.900 -0.134 0.000 1.310 219 G CA -0.624 44.405 45.100 -0.117 0.000 1.025 219 G HN 0.182 nan 8.290 nan 0.000 0.502 220 R N -0.286 120.104 120.500 -0.184 0.000 2.643 220 R HA 0.348 4.676 4.340 -0.020 0.000 0.269 220 R C -2.954 173.159 176.300 -0.312 0.000 1.037 220 R CA -1.636 54.340 56.100 -0.206 0.000 0.894 220 R CB 2.240 32.455 30.300 -0.142 0.000 1.238 220 R HN 0.402 nan 8.270 nan 0.000 0.459 221 P HA 0.273 nan 4.420 nan 0.000 0.275 221 P C -1.091 175.945 177.300 -0.440 0.000 1.227 221 P CA -0.300 62.463 63.100 -0.561 0.000 0.781 221 P CB 1.177 32.347 31.700 -0.883 0.000 0.906 222 A N 2.871 125.473 122.820 -0.364 0.000 2.355 222 A HA 0.727 5.035 4.320 -0.020 0.000 0.317 222 A C 0.359 177.973 177.584 0.049 0.000 1.094 222 A CA -0.539 51.318 52.037 -0.301 0.000 0.764 222 A CB 1.325 19.728 19.000 -0.995 0.000 1.230 222 A HN 0.566 nan 8.150 nan 0.000 0.448 223 G N -0.295 108.672 108.800 0.279 0.000 2.531 223 G HA2 0.456 4.405 3.960 -0.020 0.000 0.281 223 G HA3 0.456 4.405 3.960 -0.020 0.000 0.281 223 G C 0.730 175.796 174.900 0.277 0.000 1.382 223 G CA -0.693 44.535 45.100 0.213 0.000 1.045 223 G HN 0.661 nan 8.290 nan 0.000 0.533 224 L N 0.299 121.575 121.223 0.089 0.000 2.201 224 L HA 0.018 4.346 4.340 -0.020 0.000 0.212 224 L C 3.039 179.954 176.870 0.075 0.000 1.105 224 L CA 1.016 55.864 54.840 0.013 0.000 0.775 224 L CB -0.627 41.298 42.059 -0.223 0.000 0.913 224 L HN 0.675 nan 8.230 nan 0.000 0.440 225 G N 0.216 109.090 108.800 0.123 0.000 2.459 225 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.217 225 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.217 225 G C 1.782 176.788 174.900 0.177 0.000 1.183 225 G CA 0.875 46.066 45.100 0.152 0.000 0.776 225 G HN 0.455 nan 8.290 nan 0.000 0.552 226 A N 0.414 123.380 122.820 0.244 0.000 1.930 226 A HA 0.052 4.360 4.320 -0.020 0.000 0.217 226 A C 2.306 180.069 177.584 0.298 0.000 1.175 226 A CA 1.742 53.945 52.037 0.276 0.000 0.627 226 A CB -0.430 18.754 19.000 0.307 0.000 0.815 226 A HN 0.372 nan 8.150 nan 0.000 0.443 227 R N -0.265 120.447 120.500 0.354 0.000 2.091 227 R HA -0.222 4.106 4.340 -0.020 0.000 0.238 227 R C 1.836 178.143 176.300 0.012 0.000 1.136 227 R CA 2.110 58.248 56.100 0.064 0.000 0.959 227 R CB -0.374 29.915 30.300 -0.017 0.000 0.856 227 R HN 0.536 nan 8.270 nan 0.000 0.437 228 D N -0.786 119.642 120.400 0.047 0.000 2.149 228 D HA -0.098 4.530 4.640 -0.020 0.000 0.201 228 D C 1.830 178.116 176.300 -0.024 0.000 0.972 228 D CA 0.950 54.962 54.000 0.020 0.000 0.835 228 D CB 0.217 41.048 40.800 0.052 0.000 0.966 228 D HN 0.080 nan 8.370 nan 0.000 0.476 229 V N -0.083 119.837 119.914 0.009 0.000 2.261 229 V HA -0.304 3.804 4.120 -0.020 0.000 0.246 229 V C 2.697 178.734 176.094 -0.094 0.000 1.047 229 V CA 1.653 63.935 62.300 -0.031 0.000 1.015 229 V CB -0.525 31.312 31.823 0.023 0.000 0.642 229 V HN 0.457 nan 8.190 nan 0.000 0.446 230 C N 0.782 120.044 119.300 -0.064 0.000 2.429 230 C HA -0.132 4.316 4.460 -0.020 0.000 0.277 230 C C 2.909 177.768 174.990 -0.219 0.000 1.262 230 C CA 1.338 60.296 59.018 -0.099 0.000 1.733 230 C CB -1.176 26.556 27.740 -0.013 0.000 2.010 230 C HN 0.763 nan 8.230 nan 0.000 0.483 231 R N 1.366 121.680 120.500 -0.310 0.000 2.115 231 R HA -0.015 4.313 4.340 -0.020 0.000 0.230 231 R C 1.771 177.851 176.300 -0.366 0.000 1.111 231 R CA 1.406 57.179 56.100 -0.545 0.000 0.976 231 R CB -1.093 28.574 30.300 -1.054 0.000 0.870 231 R HN 0.383 nan 8.270 nan 0.000 0.445 232 L N 1.168 122.261 121.223 -0.216 0.000 2.072 232 L HA 0.016 4.345 4.340 -0.020 0.000 0.205 232 L C 1.833 178.647 176.870 -0.093 0.000 1.079 232 L CA 1.793 56.562 54.840 -0.119 0.000 0.752 232 L CB -0.521 41.463 42.059 -0.126 0.000 0.906 232 L HN 0.321 nan 8.230 nan 0.000 0.436 233 E N -0.240 119.860 120.200 -0.166 0.000 2.058 233 E HA -0.229 4.109 4.350 -0.020 0.000 0.194 233 E C 2.041 178.648 176.600 0.012 0.000 0.997 233 E CA 1.259 57.603 56.400 -0.093 0.000 0.801 233 E CB -0.353 29.267 29.700 -0.134 0.000 0.746 233 E HN 0.624 nan 8.360 nan 0.000 0.450 234 A N 0.536 123.224 122.820 -0.220 0.000 2.172 234 A HA -0.075 4.234 4.320 -0.020 0.000 0.216 234 A C 0.988 178.288 177.584 -0.473 0.000 1.154 234 A CA 1.179 52.923 52.037 -0.489 0.000 0.701 234 A CB -0.351 18.009 19.000 -1.066 0.000 0.789 234 A HN 0.201 nan 8.150 nan 0.000 0.465 235 T N -1.086 113.351 114.554 -0.194 0.000 4.221 235 T HA -0.163 4.175 4.350 -0.020 0.000 0.343 235 T C -0.526 174.220 174.700 0.076 0.000 0.755 235 T CA 1.060 63.162 62.100 0.003 0.000 1.949 235 T CB -2.368 66.510 68.868 0.017 0.000 1.874 235 T HN 0.450 nan 8.240 nan 0.000 0.890 236 Y N 0.134 120.423 120.300 -0.019 0.000 2.320 236 Y HA 0.647 5.186 4.550 -0.019 0.000 0.324 236 Y C 1.105 177.046 175.900 0.069 0.000 1.190 236 Y CA -2.166 55.938 58.100 0.006 0.000 1.215 236 Y CB 0.620 39.021 38.460 -0.098 0.000 1.221 236 Y HN 0.248 nan 8.280 nan 0.000 0.486 237 L N 3.678 125.106 121.223 0.342 0.000 2.418 237 L HA 0.315 4.643 4.340 -0.020 0.000 0.265 237 L C -0.539 176.543 176.870 0.354 0.000 1.143 237 L CA -0.894 54.116 54.840 0.283 0.000 0.809 237 L CB 0.755 42.961 42.059 0.244 0.000 1.124 237 L HN 0.391 nan 8.230 nan 0.000 0.456 238 L N 2.900 124.286 121.223 0.272 0.000 2.318 238 L HA 0.338 4.666 4.340 -0.020 0.000 0.277 238 L C -0.568 176.423 176.870 0.201 0.000 1.008 238 L CA -0.295 54.723 54.840 0.296 0.000 0.846 238 L CB 0.810 43.027 42.059 0.263 0.000 1.220 238 L HN 0.319 nan 8.230 nan 0.000 0.423 239 Y N 5.561 125.934 120.300 0.121 0.000 2.712 239 Y HA 0.358 4.897 4.550 -0.019 0.000 0.333 239 Y C 1.480 177.412 175.900 0.055 0.000 1.225 239 Y CA 1.734 59.871 58.100 0.062 0.000 1.499 239 Y CB 0.827 39.301 38.460 0.024 0.000 1.288 239 Y HN 0.937 nan 8.280 nan 0.000 0.575 240 G N 3.432 111.806 108.800 -0.710 0.000 2.284 240 G HA2 -0.265 3.683 3.960 -0.020 0.000 0.230 240 G HA3 -0.265 3.683 3.960 -0.020 0.000 0.230 240 G C 0.872 175.660 174.900 -0.186 0.000 1.021 240 G CA 0.514 45.397 45.100 -0.362 0.000 0.619 240 G HN 0.536 nan 8.290 nan 0.000 0.510 241 Q N -0.116 119.616 119.800 -0.113 0.000 2.514 241 Q HA 0.174 4.502 4.340 -0.020 0.000 0.208 241 Q C 1.725 177.689 176.000 -0.059 0.000 0.938 241 Q CA 1.211 56.983 55.803 -0.051 0.000 0.892 241 Q CB -0.178 28.571 28.738 0.019 0.000 1.050 241 Q HN 0.466 nan 8.270 nan 0.000 0.595 242 D N 0.443 120.821 120.400 -0.036 0.000 2.213 242 D HA 0.033 4.661 4.640 -0.020 0.000 0.205 242 D C 1.059 177.324 176.300 -0.057 0.000 0.961 242 D CA 0.667 54.658 54.000 -0.014 0.000 0.853 242 D CB 0.582 41.412 40.800 0.050 0.000 0.967 242 D HN 0.225 nan 8.370 nan 0.000 0.496 243 M N 0.400 119.914 119.600 -0.145 0.000 2.520 243 M HA 0.480 4.948 4.480 -0.020 0.000 0.280 243 M C -2.058 173.954 176.300 -0.479 0.000 1.232 243 M CA -0.715 54.471 55.300 -0.190 0.000 0.892 243 M CB 2.727 35.283 32.600 -0.074 0.000 1.728 243 M HN -0.169 nan 8.290 nan 0.000 0.475 244 D N 0.783 120.975 120.400 -0.346 0.000 3.103 244 D HA 0.324 4.952 4.640 -0.020 0.000 0.337 244 D C -0.158 176.099 176.300 -0.072 0.000 1.356 244 D CA -0.377 53.389 54.000 -0.390 0.000 0.951 244 D CB 0.473 41.074 40.800 -0.332 0.000 1.438 244 D HN 0.602 nan 8.370 nan 0.000 0.562 245 E N -0.872 119.324 120.200 -0.007 0.000 2.409 245 E HA 0.032 4.371 4.350 -0.020 0.000 0.198 245 E C 0.563 177.141 176.600 -0.037 0.000 1.024 245 E CA 0.776 57.163 56.400 -0.020 0.000 0.861 245 E CB -0.429 29.254 29.700 -0.027 0.000 0.788 245 E HN 0.364 nan 8.360 nan 0.000 0.521 246 N N -0.078 118.596 118.700 -0.043 0.000 2.383 246 N HA -0.005 4.723 4.740 -0.020 0.000 0.192 246 N C -0.596 174.896 175.510 -0.031 0.000 1.141 246 N CA 0.352 53.382 53.050 -0.033 0.000 0.851 246 N CB 0.516 38.984 38.487 -0.031 0.000 0.976 246 N HN 0.042 nan 8.380 nan 0.000 0.465 247 T N -1.362 113.167 114.554 -0.041 0.000 2.886 247 T HA 0.413 4.751 4.350 -0.020 0.000 0.292 247 T C -0.478 174.193 174.700 -0.048 0.000 1.012 247 T CA -1.195 60.884 62.100 -0.034 0.000 0.982 247 T CB 1.695 70.538 68.868 -0.040 0.000 1.018 247 T HN 0.068 nan 8.240 nan 0.000 0.451 248 N N 1.618 120.292 118.700 -0.043 0.000 2.476 248 N HA 0.508 5.236 4.740 -0.020 0.000 0.276 248 N C -2.228 173.182 175.510 -0.168 0.000 1.204 248 N CA -2.241 50.747 53.050 -0.105 0.000 0.974 248 N CB 0.328 38.779 38.487 -0.061 0.000 1.204 248 N HN 0.184 nan 8.380 nan 0.000 0.543 249 P HA -0.072 nan 4.420 nan 0.000 0.216 249 P C 0.559 177.699 177.300 -0.267 0.000 1.150 249 P CA 1.234 64.107 63.100 -0.378 0.000 0.837 249 P CB -0.075 31.276 31.700 -0.583 0.000 0.786 250 F N 0.157 120.105 119.950 -0.004 0.000 2.216 250 F HA -0.104 4.412 4.527 -0.018 0.000 0.300 250 F C 2.060 177.874 175.800 0.022 0.000 1.085 250 F CA 0.978 58.987 58.000 0.014 0.000 1.326 250 F CB -1.544 37.467 39.000 0.017 0.000 1.027 250 F HN 0.040 nan 8.300 nan 0.000 0.497 251 E N -0.047 120.245 120.200 0.154 0.000 2.274 251 E HA -0.059 4.279 4.350 -0.020 0.000 0.194 251 E C 1.435 178.078 176.600 0.071 0.000 0.996 251 E CA 1.166 57.626 56.400 0.100 0.000 0.840 251 E CB -0.033 29.705 29.700 0.065 0.000 0.772 251 E HN 0.392 nan 8.360 nan 0.000 0.491 252 V N -3.423 116.526 119.914 0.058 0.000 3.085 252 V HA 0.509 4.617 4.120 -0.020 0.000 0.345 252 V C 0.912 177.064 176.094 0.097 0.000 1.397 252 V CA 0.053 62.389 62.300 0.061 0.000 1.165 252 V CB -0.030 31.815 31.823 0.038 0.000 1.153 252 V HN 0.191 nan 8.190 nan 0.000 0.495 253 G N 1.323 110.195 108.800 0.121 0.000 2.153 253 G HA2 -0.250 3.698 3.960 -0.020 0.000 0.252 253 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.252 253 G C 0.238 175.277 174.900 0.233 0.000 0.994 253 G CA 0.610 45.815 45.100 0.175 0.000 0.698 253 G HN 0.611 nan 8.290 nan 0.000 0.521 254 L N 0.838 122.124 121.223 0.104 0.000 2.928 254 L HA 0.283 4.612 4.340 -0.020 0.000 0.246 254 L C 2.283 179.054 176.870 -0.165 0.000 1.239 254 L CA 0.586 55.383 54.840 -0.072 0.000 1.035 254 L CB 0.539 42.482 42.059 -0.194 0.000 1.360 254 L HN 0.292 nan 8.230 nan 0.000 0.529 255 S N 1.421 117.193 115.700 0.121 0.000 2.400 255 S HA -0.171 4.287 4.470 -0.020 0.000 0.232 255 S C 1.868 176.565 174.600 0.162 0.000 1.025 255 S CA 1.446 59.800 58.200 0.257 0.000 0.993 255 S CB -0.130 63.327 63.200 0.428 0.000 0.808 255 S HN 0.727 nan 8.310 nan 0.000 0.478 256 W N 2.031 123.371 121.300 0.067 0.000 2.525 256 W HA 0.093 4.742 4.660 -0.017 0.000 0.259 256 W C 1.185 177.694 176.519 -0.017 0.000 1.253 256 W CA 1.126 58.490 57.345 0.032 0.000 1.262 256 W CB -1.153 28.324 29.460 0.029 0.000 1.122 256 W HN 0.283 nan 8.180 nan 0.000 0.607 257 V N -0.074 119.422 119.914 -0.695 0.000 3.596 257 V HA 0.257 4.365 4.120 -0.020 0.000 0.289 257 V C 0.219 176.029 176.094 -0.473 0.000 1.336 257 V CA -0.251 61.609 62.300 -0.733 0.000 1.137 257 V CB -0.635 30.528 31.823 -1.099 0.000 0.966 257 V HN -0.111 nan 8.190 nan 0.000 0.428 258 V N 2.339 122.071 119.914 -0.303 0.000 2.334 258 V HA 0.532 4.640 4.120 -0.020 0.000 0.281 258 V C -0.203 175.843 176.094 -0.080 0.000 1.016 258 V CA -0.577 61.568 62.300 -0.258 0.000 0.832 258 V CB 1.413 33.127 31.823 -0.181 0.000 0.999 258 V HN 0.288 nan 8.190 nan 0.000 0.439 259 K N 5.723 126.033 120.400 -0.151 0.000 2.354 259 K HA 0.445 4.753 4.320 -0.020 0.000 0.257 259 K C 0.642 177.341 176.600 0.165 0.000 1.062 259 K CA -0.259 56.032 56.287 0.007 0.000 0.971 259 K CB 1.516 34.003 32.500 -0.022 0.000 1.305 259 K HN 0.548 nan 8.250 nan 0.000 0.449 260 L N 1.416 122.784 121.223 0.243 0.000 2.456 260 L HA -0.160 4.168 4.340 -0.020 0.000 0.224 260 L C 1.776 178.776 176.870 0.215 0.000 1.148 260 L CA 0.615 55.644 54.840 0.315 0.000 0.825 260 L CB -0.282 41.915 42.059 0.231 0.000 0.937 260 L HN 0.519 nan 8.230 nan 0.000 0.450 261 N N 1.727 120.524 118.700 0.162 0.000 2.550 261 N HA -0.123 4.605 4.740 -0.020 0.000 0.186 261 N C 0.420 176.012 175.510 0.137 0.000 1.110 261 N CA 0.324 53.447 53.050 0.120 0.000 0.912 261 N CB 0.027 38.568 38.487 0.090 0.000 0.968 261 N HN 0.506 nan 8.380 nan 0.000 0.448 262 K N -0.896 119.625 120.400 0.203 0.000 2.313 262 K HA 0.344 4.652 4.320 -0.020 0.000 0.235 262 K C -1.111 175.663 176.600 0.290 0.000 1.035 262 K CA -0.990 55.431 56.287 0.224 0.000 0.868 262 K CB 1.491 34.122 32.500 0.217 0.000 1.232 262 K HN -0.250 nan 8.250 nan 0.000 0.459 263 D N 0.897 121.454 120.400 0.263 0.000 2.232 263 D HA 0.366 4.994 4.640 -0.020 0.000 0.242 263 D C -1.171 175.324 176.300 0.326 0.000 1.093 263 D CA -0.235 53.886 54.000 0.201 0.000 0.845 263 D CB 0.644 41.566 40.800 0.202 0.000 1.124 263 D HN 0.519 nan 8.370 nan 0.000 0.467 264 F N 0.370 120.325 119.950 0.008 0.000 2.741 264 F HA 0.387 4.901 4.527 -0.021 0.000 0.313 264 F C -1.326 174.251 175.800 -0.371 0.000 1.153 264 F CA -1.292 56.565 58.000 -0.239 0.000 0.931 264 F CB 0.394 39.271 39.000 -0.205 0.000 1.335 264 F HN -0.042 nan 8.300 nan 0.000 0.460 265 V N 2.188 121.807 119.914 -0.491 0.000 2.485 265 V HA 0.407 4.515 4.120 -0.020 0.000 0.287 265 V C 1.020 177.031 176.094 -0.139 0.000 1.022 265 V CA 1.358 63.441 62.300 -0.363 0.000 1.067 265 V CB -0.079 31.544 31.823 -0.334 0.000 0.967 265 V HN 1.583 nan 8.190 nan 0.000 0.479 266 G N 4.244 112.929 108.800 -0.191 0.000 2.194 266 G HA2 -0.311 3.637 3.960 -0.020 0.000 0.236 266 G HA3 -0.311 3.637 3.960 -0.020 0.000 0.236 266 G C 0.933 175.657 174.900 -0.293 0.000 0.987 266 G CA 0.530 45.550 45.100 -0.132 0.000 0.635 266 G HN 0.837 nan 8.290 nan 0.000 0.520 267 K N 1.185 121.122 120.400 -0.772 0.000 2.015 267 K HA -0.170 4.138 4.320 -0.020 0.000 0.220 267 K C 2.110 178.521 176.600 -0.315 0.000 1.055 267 K CA 2.648 58.379 56.287 -0.927 0.000 0.951 267 K CB -0.558 31.335 32.500 -1.011 0.000 0.725 267 K HN 0.377 nan 8.250 nan 0.000 0.449 268 E N -0.063 120.012 120.200 -0.208 0.000 2.058 268 E HA -0.134 4.204 4.350 -0.020 0.000 0.194 268 E C 1.777 178.355 176.600 -0.036 0.000 0.997 268 E CA 1.921 58.269 56.400 -0.087 0.000 0.801 268 E CB -0.738 28.928 29.700 -0.057 0.000 0.746 268 E HN 0.408 nan 8.360 nan 0.000 0.450 269 A N 0.429 123.228 122.820 -0.035 0.000 1.933 269 A HA -0.123 4.185 4.320 -0.020 0.000 0.218 269 A C 2.350 179.970 177.584 0.061 0.000 1.175 269 A CA 1.460 53.503 52.037 0.010 0.000 0.628 269 A CB -0.677 18.326 19.000 0.004 0.000 0.814 269 A HN 0.361 nan 8.150 nan 0.000 0.444 270 L N -0.824 120.449 121.223 0.082 0.000 2.156 270 L HA -0.109 4.220 4.340 -0.020 0.000 0.208 270 L C 2.497 179.539 176.870 0.287 0.000 1.095 270 L CA 0.600 55.595 54.840 0.257 0.000 0.770 270 L CB -0.489 41.741 42.059 0.286 0.000 0.914 270 L HN 0.388 nan 8.230 nan 0.000 0.439 271 L N -0.146 121.154 121.223 0.129 0.000 2.017 271 L HA -0.245 4.084 4.340 -0.020 0.000 0.208 271 L C 2.687 179.579 176.870 0.036 0.000 1.073 271 L CA 1.552 56.434 54.840 0.070 0.000 0.745 271 L CB -0.359 41.716 42.059 0.027 0.000 0.894 271 L HN 0.231 nan 8.230 nan 0.000 0.432 272 K N -0.342 120.082 120.400 0.041 0.000 2.097 272 K HA -0.107 4.201 4.320 -0.020 0.000 0.205 272 K C 2.177 178.799 176.600 0.037 0.000 1.050 272 K CA 1.210 57.512 56.287 0.026 0.000 0.938 272 K CB -0.203 32.312 32.500 0.025 0.000 0.718 272 K HN 0.275 nan 8.250 nan 0.000 0.442 273 A N 1.888 124.765 122.820 0.095 0.000 1.933 273 A HA -0.211 4.097 4.320 -0.020 0.000 0.218 273 A C 2.056 179.677 177.584 0.060 0.000 1.175 273 A CA 1.728 53.849 52.037 0.141 0.000 0.628 273 A CB -0.313 18.849 19.000 0.270 0.000 0.814 273 A HN 0.116 nan 8.150 nan 0.000 0.444 274 K N 0.517 120.857 120.400 -0.101 0.000 2.147 274 K HA -0.131 4.177 4.320 -0.020 0.000 0.205 274 K C 1.678 178.119 176.600 -0.264 0.000 1.049 274 K CA 1.803 57.767 56.287 -0.538 0.000 0.936 274 K CB -0.288 31.796 32.500 -0.692 0.000 0.722 274 K HN 0.651 nan 8.250 nan 0.000 0.446 275 E N -0.127 119.997 120.200 -0.127 0.000 2.268 275 E HA -0.077 4.261 4.350 -0.020 0.000 0.195 275 E C -0.036 176.531 176.600 -0.054 0.000 0.995 275 E CA 0.835 57.188 56.400 -0.079 0.000 0.836 275 E CB 0.155 29.830 29.700 -0.042 0.000 0.763 275 E HN 0.113 nan 8.360 nan 0.000 0.491 276 K N 1.176 121.554 120.400 -0.038 0.000 2.827 276 K HA 0.242 4.550 4.320 -0.020 0.000 0.186 276 K C -1.374 175.230 176.600 0.007 0.000 1.093 276 K CA -0.217 56.063 56.287 -0.012 0.000 0.993 276 K CB 1.995 34.496 32.500 0.002 0.000 1.199 276 K HN -0.160 nan 8.250 nan 0.000 0.598 277 V N 3.056 122.970 119.914 -0.001 0.000 2.356 277 V HA 0.054 4.162 4.120 -0.020 0.000 0.258 277 V C 0.890 177.004 176.094 0.033 0.000 1.065 277 V CA 0.028 62.350 62.300 0.036 0.000 0.935 277 V CB 0.782 32.627 31.823 0.035 0.000 1.061 277 V HN 0.539 nan 8.190 nan 0.000 0.484 278 E N 3.887 124.110 120.200 0.039 0.000 2.447 278 E HA 0.165 4.503 4.350 -0.020 0.000 0.195 278 E C 0.634 177.254 176.600 0.033 0.000 1.028 278 E CA 0.263 56.681 56.400 0.030 0.000 0.876 278 E CB 0.541 30.257 29.700 0.026 0.000 0.885 278 E HN 0.603 nan 8.360 nan 0.000 0.500 279 R N 0.606 121.132 120.500 0.043 0.000 2.854 279 R HA 0.507 4.835 4.340 -0.020 0.000 0.271 279 R C -0.081 176.249 176.300 0.050 0.000 0.994 279 R CA -0.680 55.445 56.100 0.041 0.000 0.945 279 R CB 2.160 32.483 30.300 0.037 0.000 1.194 279 R HN -0.102 nan 8.270 nan 0.000 0.476 280 K N 0.706 121.133 120.400 0.044 0.000 2.532 280 K HA 0.417 4.725 4.320 -0.020 0.000 0.265 280 K C -1.620 175.005 176.600 0.042 0.000 0.948 280 K CA -0.985 55.331 56.287 0.049 0.000 0.842 280 K CB 1.743 34.268 32.500 0.042 0.000 1.392 280 K HN 0.273 nan 8.250 nan 0.000 0.436 281 L N 2.610 123.861 121.223 0.047 0.000 2.265 281 L HA 0.362 4.690 4.340 -0.020 0.000 0.289 281 L C -0.769 176.119 176.870 0.031 0.000 1.033 281 L CA -0.436 54.431 54.840 0.044 0.000 0.814 281 L CB 1.498 43.590 42.059 0.056 0.000 1.203 281 L HN 0.588 nan 8.230 nan 0.000 0.423 282 V N 2.515 122.444 119.914 0.025 0.000 2.732 282 V HA 0.957 5.065 4.120 -0.020 0.000 0.310 282 V C 0.150 176.245 176.094 0.002 0.000 1.053 282 V CA -0.596 61.705 62.300 0.000 0.000 0.957 282 V CB 1.432 33.260 31.823 0.008 0.000 1.018 282 V HN 0.910 nan 8.190 nan 0.000 0.452 283 A N 4.483 127.254 122.820 -0.083 0.000 2.289 283 A HA 0.815 5.124 4.320 -0.020 0.000 0.298 283 A C -0.459 177.153 177.584 0.047 0.000 1.208 283 A CA -0.602 51.361 52.037 -0.125 0.000 0.845 283 A CB 0.144 18.667 19.000 -0.794 0.000 1.125 283 A HN 0.938 nan 8.150 nan 0.000 0.517 284 L N 1.937 123.327 121.223 0.279 0.000 2.346 284 L HA 0.519 4.847 4.340 -0.020 0.000 0.274 284 L C -0.159 176.885 176.870 0.290 0.000 1.007 284 L CA -0.425 54.549 54.840 0.225 0.000 0.818 284 L CB 2.122 44.279 42.059 0.163 0.000 1.284 284 L HN 0.721 nan 8.230 nan 0.000 0.424 285 E N 3.036 123.353 120.200 0.194 0.000 2.182 285 E HA 0.431 4.769 4.350 -0.020 0.000 0.258 285 E C -1.289 175.367 176.600 0.094 0.000 0.879 285 E CA -0.784 55.696 56.400 0.134 0.000 0.754 285 E CB 2.271 32.046 29.700 0.125 0.000 1.162 285 E HN 0.240 nan 8.360 nan 0.000 0.419 286 L N 1.492 122.767 121.223 0.087 0.000 2.421 286 L HA 0.280 4.608 4.340 -0.020 0.000 0.263 286 L C 0.445 177.355 176.870 0.068 0.000 1.122 286 L CA -0.084 54.814 54.840 0.097 0.000 0.804 286 L CB 1.243 43.390 42.059 0.147 0.000 1.150 286 L HN 0.362 nan 8.230 nan 0.000 0.457 287 S N 0.278 116.009 115.700 0.050 0.000 2.562 287 S HA 0.763 5.221 4.470 -0.020 0.000 0.275 287 S C 0.318 174.932 174.600 0.023 0.000 1.281 287 S CA 0.009 58.228 58.200 0.032 0.000 1.045 287 S CB 1.163 64.372 63.200 0.015 0.000 0.962 287 S HN 1.092 nan 8.310 nan 0.000 0.503 288 G N 2.155 110.977 108.800 0.037 0.000 2.660 288 G HA2 -0.135 3.813 3.960 -0.020 0.000 0.247 288 G HA3 -0.135 3.813 3.960 -0.020 0.000 0.247 288 G C -0.273 174.682 174.900 0.092 0.000 1.328 288 G CA -0.518 44.599 45.100 0.029 0.000 0.884 288 G HN 0.505 nan 8.290 nan 0.000 0.531 289 K N 0.118 120.549 120.400 0.051 0.000 2.358 289 K HA 0.159 4.468 4.320 -0.020 0.000 0.200 289 K C 1.292 177.944 176.600 0.088 0.000 1.030 289 K CA 0.047 56.375 56.287 0.069 0.000 1.097 289 K CB 0.463 32.926 32.500 -0.063 0.000 0.862 289 K HN 0.540 nan 8.250 nan 0.000 0.534 290 R N 1.063 121.594 120.500 0.052 0.000 2.491 290 R HA 0.275 4.603 4.340 -0.020 0.000 0.283 290 R C 0.171 176.651 176.300 0.299 0.000 1.072 290 R CA -0.016 56.151 56.100 0.110 0.000 1.048 290 R CB 0.525 30.745 30.300 -0.134 0.000 0.983 290 R HN -0.039 nan 8.270 nan 0.000 0.450 291 I N 2.389 123.182 120.570 0.370 0.000 2.321 291 I HA 0.208 4.367 4.170 -0.020 0.000 0.291 291 I C 0.562 176.879 176.117 0.334 0.000 0.998 291 I CA -0.523 60.972 61.300 0.325 0.000 1.227 291 I CB 1.646 39.769 38.000 0.204 0.000 1.368 291 I HN 0.650 nan 8.210 nan 0.000 0.466 292 A N 7.733 130.694 122.820 0.236 0.000 2.445 292 A HA 0.553 4.862 4.320 -0.020 0.000 0.242 292 A C -0.020 177.289 177.584 -0.459 0.000 1.075 292 A CA -0.288 51.654 52.037 -0.157 0.000 0.777 292 A CB 0.309 19.305 19.000 -0.007 0.000 1.013 292 A HN 0.638 nan 8.150 nan 0.000 0.493 293 R N 0.991 120.761 120.500 -1.218 0.000 2.832 293 R HA 0.357 4.685 4.340 -0.020 0.000 0.271 293 R C -0.266 175.567 176.300 -0.780 0.000 0.996 293 R CA -1.011 54.531 56.100 -0.930 0.000 0.977 293 R CB 1.089 30.835 30.300 -0.924 0.000 1.168 293 R HN 0.865 nan 8.270 nan 0.000 0.482 294 K N 0.312 120.488 120.400 -0.373 0.000 2.524 294 K HA 0.036 4.344 4.320 -0.020 0.000 0.279 294 K C 0.741 177.238 176.600 -0.170 0.000 0.993 294 K CA 1.679 57.842 56.287 -0.207 0.000 1.030 294 K CB 0.045 32.477 32.500 -0.114 0.000 0.891 294 K HN 0.759 nan 8.250 nan 0.000 0.488 295 G N 2.760 111.517 108.800 -0.071 0.000 2.284 295 G HA2 -0.254 3.694 3.960 -0.020 0.000 0.230 295 G HA3 -0.254 3.694 3.960 -0.020 0.000 0.230 295 G C -0.487 174.493 174.900 0.133 0.000 1.021 295 G CA -0.030 45.084 45.100 0.023 0.000 0.619 295 G HN 0.559 nan 8.290 nan 0.000 0.510 296 Y N 2.682 122.921 120.300 -0.101 0.000 2.717 296 Y HA 0.403 4.942 4.550 -0.019 0.000 0.330 296 Y C 1.112 176.974 175.900 -0.063 0.000 1.217 296 Y CA -0.458 57.565 58.100 -0.127 0.000 1.506 296 Y CB 0.084 38.385 38.460 -0.266 0.000 1.268 296 Y HN 0.354 nan 8.280 nan 0.000 0.561 297 E N 1.466 121.727 120.200 0.102 0.000 2.373 297 E HA 0.341 4.679 4.350 -0.020 0.000 0.267 297 E C -0.847 175.799 176.600 0.077 0.000 1.032 297 E CA -0.241 56.200 56.400 0.067 0.000 0.889 297 E CB 0.650 30.374 29.700 0.039 0.000 0.984 297 E HN 0.253 nan 8.360 nan 0.000 0.425 298 V N 4.138 124.092 119.914 0.067 0.000 2.417 298 V HA 0.316 4.424 4.120 -0.020 0.000 0.291 298 V C -0.696 175.432 176.094 0.056 0.000 1.024 298 V CA -0.789 61.554 62.300 0.072 0.000 0.861 298 V CB 0.867 32.731 31.823 0.069 0.000 0.985 298 V HN 0.417 nan 8.190 nan 0.000 0.436 299 L N 4.177 125.435 121.223 0.057 0.000 2.319 299 L HA 0.663 4.992 4.340 -0.020 0.000 0.267 299 L C -0.215 176.680 176.870 0.042 0.000 1.011 299 L CA -0.655 54.212 54.840 0.045 0.000 0.818 299 L CB 1.737 43.821 42.059 0.041 0.000 1.316 299 L HN 0.599 nan 8.230 nan 0.000 0.432 300 K N 1.905 122.325 120.400 0.033 0.000 2.604 300 K HA 0.361 4.669 4.320 -0.020 0.000 0.247 300 K C -0.615 175.999 176.600 0.024 0.000 0.956 300 K CA -0.326 55.978 56.287 0.029 0.000 0.896 300 K CB 0.338 32.854 32.500 0.026 0.000 1.131 300 K HN 0.600 nan 8.250 nan 0.000 0.440 301 N N 3.075 121.789 118.700 0.024 0.000 2.735 301 N HA -0.215 4.513 4.740 -0.020 0.000 0.248 301 N C 0.494 176.015 175.510 0.018 0.000 1.083 301 N CA 1.581 54.642 53.050 0.019 0.000 0.703 301 N CB -1.153 37.344 38.487 0.016 0.000 1.005 301 N HN 1.111 nan 8.380 nan 0.000 0.550 302 G N -0.523 108.289 108.800 0.021 0.000 2.195 302 G HA2 -0.322 3.626 3.960 -0.020 0.000 0.246 302 G HA3 -0.322 3.626 3.960 -0.020 0.000 0.246 302 G C -0.237 174.674 174.900 0.019 0.000 0.984 302 G CA 0.559 45.670 45.100 0.019 0.000 0.633 302 G HN 0.676 nan 8.290 nan 0.000 0.525 303 E N 0.428 120.640 120.200 0.020 0.000 2.171 303 E HA 0.567 4.906 4.350 -0.020 0.000 0.271 303 E C 0.441 177.055 176.600 0.023 0.000 0.916 303 E CA -1.065 55.347 56.400 0.019 0.000 0.774 303 E CB 0.797 30.507 29.700 0.017 0.000 1.128 303 E HN 0.339 nan 8.360 nan 0.000 0.403 304 R N 3.290 123.804 120.500 0.023 0.000 2.489 304 R HA 0.072 4.401 4.340 -0.020 0.000 0.287 304 R C 0.595 176.910 176.300 0.025 0.000 1.053 304 R CA 0.250 56.365 56.100 0.026 0.000 1.036 304 R CB 0.565 30.880 30.300 0.024 0.000 0.966 304 R HN 0.523 nan 8.270 nan 0.000 0.432 305 V N 0.927 120.859 119.914 0.029 0.000 3.604 305 V HA 0.526 4.634 4.120 -0.020 0.000 0.277 305 V C 0.601 176.713 176.094 0.029 0.000 1.399 305 V CA 0.691 63.007 62.300 0.028 0.000 1.034 305 V CB 0.292 32.132 31.823 0.029 0.000 0.824 305 V HN 0.922 nan 8.190 nan 0.000 0.439 306 G N 0.759 109.578 108.800 0.032 0.000 2.441 306 G HA2 0.493 4.441 3.960 -0.020 0.000 0.225 306 G HA3 0.493 4.441 3.960 -0.020 0.000 0.225 306 G C -1.841 173.081 174.900 0.036 0.000 1.200 306 G CA 0.221 45.340 45.100 0.031 0.000 0.947 306 G HN 0.698 nan 8.290 nan 0.000 0.484 307 E N -0.305 119.915 120.200 0.035 0.000 2.390 307 E HA 0.456 4.794 4.350 -0.020 0.000 0.280 307 E C -1.123 175.494 176.600 0.028 0.000 0.992 307 E CA -0.839 55.584 56.400 0.038 0.000 0.790 307 E CB 1.372 31.090 29.700 0.030 0.000 1.248 307 E HN 0.491 nan 8.360 nan 0.000 0.447 308 I N 2.318 122.903 120.570 0.024 0.000 2.692 308 I HA -0.010 4.148 4.170 -0.020 0.000 0.284 308 I C 1.653 177.749 176.117 -0.034 0.000 1.159 308 I CA 0.762 62.058 61.300 -0.008 0.000 1.423 308 I CB 0.682 38.642 38.000 -0.066 0.000 1.380 308 I HN 0.890 nan 8.210 nan 0.000 0.580 309 T N 0.985 115.526 114.554 -0.022 0.000 3.085 309 T HA 0.179 4.518 4.350 -0.020 0.000 0.241 309 T C 0.703 175.384 174.700 -0.033 0.000 0.988 309 T CA -0.064 62.021 62.100 -0.025 0.000 1.117 309 T CB 0.365 69.232 68.868 -0.001 0.000 0.978 309 T HN 0.455 nan 8.240 nan 0.000 0.454 310 S N -0.361 115.332 115.700 -0.013 0.000 2.569 310 S HA 0.789 5.247 4.470 -0.020 0.000 0.280 310 S C -0.479 174.108 174.600 -0.022 0.000 1.111 310 S CA -0.578 57.615 58.200 -0.011 0.000 0.887 310 S CB 1.998 65.215 63.200 0.027 0.000 1.095 310 S HN 0.901 nan 8.310 nan 0.000 0.476 311 G N 1.425 110.204 108.800 -0.037 0.000 2.718 311 G HA2 0.717 4.665 3.960 -0.020 0.000 0.295 311 G HA3 0.717 4.665 3.960 -0.020 0.000 0.295 311 G C -1.658 173.234 174.900 -0.013 0.000 1.421 311 G CA -0.378 44.703 45.100 -0.032 0.000 0.902 311 G HN 0.530 nan 8.290 nan 0.000 0.501 312 N N -1.207 117.489 118.700 -0.006 0.000 3.501 312 N HA 0.258 4.986 4.740 -0.020 0.000 0.235 312 N C -2.184 173.356 175.510 0.050 0.000 1.442 312 N CA -0.647 52.427 53.050 0.039 0.000 0.872 312 N CB 1.712 40.203 38.487 0.005 0.000 1.414 312 N HN 0.413 nan 8.380 nan 0.000 0.485 313 F N 1.312 121.265 119.950 0.005 0.000 2.420 313 F HA 0.501 5.016 4.527 -0.020 0.000 0.342 313 F C 0.407 176.155 175.800 -0.086 0.000 1.113 313 F CA -0.292 57.704 58.000 -0.005 0.000 1.059 313 F CB 1.157 40.222 39.000 0.109 0.000 1.128 313 F HN 0.252 nan 8.300 nan 0.000 0.475 314 S N 7.980 123.135 115.700 -0.908 0.000 2.420 314 S HA 0.379 4.837 4.470 -0.020 0.000 0.313 314 S C -1.712 172.425 174.600 -0.771 0.000 1.079 314 S CA -1.643 56.147 58.200 -0.684 0.000 1.104 314 S CB 0.912 63.739 63.200 -0.620 0.000 0.969 314 S HN 0.569 nan 8.310 nan 0.000 0.471 315 P HA 0.011 nan 4.420 nan 0.000 0.227 315 P C 1.169 178.226 177.300 -0.405 0.000 1.161 315 P CA 0.731 63.506 63.100 -0.541 0.000 0.788 315 P CB -0.094 31.068 31.700 -0.897 0.000 0.822 316 T N 0.811 115.113 114.554 -0.420 0.000 2.777 316 T HA -0.005 4.333 4.350 -0.020 0.000 0.266 316 T C 1.744 176.232 174.700 -0.354 0.000 1.040 316 T CA 1.121 62.965 62.100 -0.425 0.000 1.141 316 T CB -0.453 68.050 68.868 -0.607 0.000 0.868 316 T HN 0.121 nan 8.240 nan 0.000 0.444 317 L N 0.048 121.059 121.223 -0.354 0.000 2.616 317 L HA 0.351 4.679 4.340 -0.020 0.000 0.229 317 L C 1.611 178.327 176.870 -0.256 0.000 1.110 317 L CA 0.003 54.689 54.840 -0.256 0.000 0.884 317 L CB -0.264 41.665 42.059 -0.218 0.000 1.115 317 L HN 0.423 nan 8.230 nan 0.000 0.481 318 G N 1.732 110.326 108.800 -0.343 0.000 2.323 318 G HA2 -0.282 3.666 3.960 -0.020 0.000 0.292 318 G HA3 -0.282 3.666 3.960 -0.020 0.000 0.292 318 G C -0.025 174.699 174.900 -0.292 0.000 1.040 318 G CA 0.472 45.443 45.100 -0.216 0.000 0.942 318 G HN 0.435 nan 8.290 nan 0.000 0.506 319 K N -0.839 119.093 120.400 -0.781 0.000 2.536 319 K HA 0.574 4.882 4.320 -0.020 0.000 0.269 319 K C -0.385 175.763 176.600 -0.753 0.000 0.965 319 K CA -0.629 55.347 56.287 -0.517 0.000 0.860 319 K CB 1.907 34.254 32.500 -0.255 0.000 1.423 319 K HN 0.202 nan 8.250 nan 0.000 0.438 320 S N 2.596 118.179 115.700 -0.195 0.000 2.474 320 S HA 0.422 4.880 4.470 -0.020 0.000 0.276 320 S C -0.050 174.481 174.600 -0.116 0.000 1.227 320 S CA -0.753 57.433 58.200 -0.023 0.000 1.050 320 S CB -0.388 62.933 63.200 0.201 0.000 0.939 320 S HN 0.498 nan 8.310 nan 0.000 0.490 321 I N 1.979 122.416 120.570 -0.222 0.000 2.846 321 I HA 1.016 5.174 4.170 -0.020 0.000 0.307 321 I C -0.440 175.586 176.117 -0.151 0.000 1.053 321 I CA -1.275 59.847 61.300 -0.297 0.000 1.050 321 I CB 1.977 39.432 38.000 -0.908 0.000 1.239 321 I HN 0.708 nan 8.210 nan 0.000 0.439 322 A N 3.363 126.190 122.820 0.012 0.000 2.610 322 A HA 0.791 5.100 4.320 -0.020 0.000 0.291 322 A C -2.056 175.662 177.584 0.222 0.000 1.086 322 A CA -0.520 51.570 52.037 0.088 0.000 0.677 322 A CB 1.722 20.769 19.000 0.078 0.000 1.278 322 A HN 0.568 nan 8.150 nan 0.000 0.414 323 L N 0.561 121.872 121.223 0.146 0.000 2.334 323 L HA 0.905 5.233 4.340 -0.020 0.000 0.276 323 L C 0.237 177.156 176.870 0.080 0.000 1.014 323 L CA -0.178 54.744 54.840 0.137 0.000 0.815 323 L CB 1.479 43.612 42.059 0.122 0.000 1.268 323 L HN 1.336 nan 8.230 nan 0.000 0.428 324 A N 3.329 126.190 122.820 0.069 0.000 2.488 324 A HA 0.650 4.958 4.320 -0.020 0.000 0.298 324 A C -1.749 175.859 177.584 0.040 0.000 1.044 324 A CA -0.511 51.556 52.037 0.049 0.000 0.693 324 A CB 1.396 20.431 19.000 0.058 0.000 1.272 324 A HN 0.517 nan 8.150 nan 0.000 0.402 325 L N 3.694 124.935 121.223 0.030 0.000 2.268 325 L HA 0.627 4.955 4.340 -0.020 0.000 0.289 325 L C -0.034 176.853 176.870 0.028 0.000 1.064 325 L CA 0.057 54.913 54.840 0.027 0.000 0.824 325 L CB 0.707 42.776 42.059 0.016 0.000 1.202 325 L HN 0.913 nan 8.230 nan 0.000 0.433 326 V N 1.678 121.610 119.914 0.031 0.000 3.155 326 V HA 0.804 4.912 4.120 -0.020 0.000 0.313 326 V C 0.131 176.242 176.094 0.028 0.000 1.162 326 V CA -0.391 61.927 62.300 0.030 0.000 1.048 326 V CB 1.456 33.298 31.823 0.032 0.000 1.092 326 V HN 0.804 nan 8.190 nan 0.000 0.447 327 S N 0.086 115.801 115.700 0.026 0.000 2.584 327 S HA 0.156 4.614 4.470 -0.020 0.000 0.270 327 S C 0.941 175.555 174.600 0.023 0.000 1.346 327 S CA 0.395 58.609 58.200 0.024 0.000 1.018 327 S CB 0.522 63.735 63.200 0.021 0.000 0.899 327 S HN 1.099 nan 8.310 nan 0.000 0.542 328 K N 0.931 121.344 120.400 0.022 0.000 2.281 328 K HA -0.156 4.152 4.320 -0.020 0.000 0.203 328 K C 1.977 178.586 176.600 0.016 0.000 1.046 328 K CA 1.575 57.874 56.287 0.021 0.000 0.938 328 K CB -0.578 31.933 32.500 0.019 0.000 0.737 328 K HN 0.807 nan 8.250 nan 0.000 0.458 329 S N -0.198 115.511 115.700 0.015 0.000 2.481 329 S HA -0.005 4.453 4.470 -0.020 0.000 0.231 329 S C 0.785 175.393 174.600 0.013 0.000 0.996 329 S CA 0.029 58.237 58.200 0.013 0.000 0.942 329 S CB -0.237 62.971 63.200 0.013 0.000 0.768 329 S HN 0.023 nan 8.310 nan 0.000 0.520 330 V N 3.657 123.581 119.914 0.016 0.000 2.637 330 V HA 0.302 4.410 4.120 -0.020 0.000 0.296 330 V C 0.294 176.395 176.094 0.011 0.000 1.046 330 V CA -0.207 62.102 62.300 0.016 0.000 1.066 330 V CB 0.472 32.308 31.823 0.021 0.000 0.968 330 V HN 0.648 nan 8.190 nan 0.000 0.483 331 K N 4.263 124.669 120.400 0.009 0.000 2.482 331 K HA 0.661 4.969 4.320 -0.020 0.000 0.257 331 K C -0.848 175.752 176.600 -0.001 0.000 0.969 331 K CA -1.049 55.240 56.287 0.003 0.000 0.842 331 K CB 1.921 34.422 32.500 0.002 0.000 1.359 331 K HN 0.369 nan 8.250 nan 0.000 0.441 332 I N 1.574 122.139 120.570 -0.009 0.000 2.845 332 I HA -0.053 4.105 4.170 -0.020 0.000 0.296 332 I C 1.267 177.380 176.117 -0.007 0.000 1.216 332 I CA 1.952 63.244 61.300 -0.015 0.000 1.438 332 I CB 0.114 38.099 38.000 -0.026 0.000 1.342 332 I HN 1.155 nan 8.210 nan 0.000 0.577 333 G N 3.957 112.755 108.800 -0.003 0.000 2.258 333 G HA2 -0.222 3.726 3.960 -0.020 0.000 0.233 333 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.233 333 G C 0.066 174.971 174.900 0.009 0.000 1.006 333 G CA -0.325 44.776 45.100 0.002 0.000 0.620 333 G HN 0.594 nan 8.290 nan 0.000 0.511 334 D N 1.810 122.216 120.400 0.011 0.000 2.472 334 D HA 0.372 5.000 4.640 -0.020 0.000 0.237 334 D C 0.622 176.936 176.300 0.023 0.000 1.141 334 D CA 0.600 54.609 54.000 0.016 0.000 0.875 334 D CB 0.527 41.338 40.800 0.018 0.000 1.192 334 D HN 0.244 nan 8.370 nan 0.000 0.450 335 Q N 1.947 121.761 119.800 0.024 0.000 2.331 335 Q HA 0.391 4.720 4.340 -0.020 0.000 0.257 335 Q C -0.140 175.881 176.000 0.035 0.000 0.957 335 Q CA -0.303 55.517 55.803 0.029 0.000 0.923 335 Q CB 1.346 30.098 28.738 0.024 0.000 1.212 335 Q HN 0.377 nan 8.270 nan 0.000 0.443 336 L N 0.073 121.323 121.223 0.045 0.000 2.271 336 L HA 0.849 5.178 4.340 -0.020 0.000 0.265 336 L C 0.523 177.431 176.870 0.063 0.000 1.013 336 L CA -1.248 53.623 54.840 0.052 0.000 0.820 336 L CB 1.786 43.880 42.059 0.059 0.000 1.352 336 L HN 0.563 nan 8.230 nan 0.000 0.443 337 G N -0.171 108.671 108.800 0.070 0.000 2.590 337 G HA2 0.595 4.543 3.960 -0.020 0.000 0.310 337 G HA3 0.595 4.543 3.960 -0.020 0.000 0.310 337 G C -1.472 173.497 174.900 0.115 0.000 1.347 337 G CA -0.299 44.852 45.100 0.084 0.000 0.963 337 G HN 0.214 nan 8.290 nan 0.000 0.494 338 V N 2.385 122.403 119.914 0.174 0.000 2.398 338 V HA 0.311 4.419 4.120 -0.020 0.000 0.286 338 V C 0.120 176.377 176.094 0.272 0.000 1.026 338 V CA -0.731 61.710 62.300 0.236 0.000 0.868 338 V CB 1.638 33.679 31.823 0.363 0.000 0.982 338 V HN 0.543 nan 8.190 nan 0.000 0.443 339 V N 6.165 126.162 119.914 0.137 0.000 2.389 339 V HA 0.323 4.431 4.120 -0.020 0.000 0.264 339 V C -0.048 175.960 176.094 -0.143 0.000 1.049 339 V CA -0.099 62.236 62.300 0.058 0.000 0.932 339 V CB 0.080 31.901 31.823 -0.004 0.000 1.011 339 V HN 0.569 nan 8.190 nan 0.000 0.475 340 F N 5.876 125.646 119.950 -0.299 0.000 2.370 340 F HA 0.479 4.995 4.527 -0.019 0.000 0.319 340 F C -1.655 173.890 175.800 -0.424 0.000 1.129 340 F CA -2.491 55.181 58.000 -0.547 0.000 1.109 340 F CB 0.407 39.270 39.000 -0.227 0.000 1.262 340 F HN 0.316 nan 8.300 nan 0.000 0.534 341 P HA 0.105 nan 4.420 nan 0.000 0.263 341 P C 0.305 177.583 177.300 -0.036 0.000 1.168 341 P CA 1.447 64.465 63.100 -0.137 0.000 0.759 341 P CB 0.206 31.872 31.700 -0.057 0.000 0.782 342 G N 2.556 111.337 108.800 -0.032 0.000 2.132 342 G HA2 -0.061 3.887 3.960 -0.020 0.000 0.234 342 G HA3 -0.061 3.887 3.960 -0.020 0.000 0.234 342 G C 0.796 175.691 174.900 -0.009 0.000 0.989 342 G CA 0.264 45.357 45.100 -0.011 0.000 0.676 342 G HN 1.032 nan 8.290 nan 0.000 0.522 343 G N -0.827 107.961 108.800 -0.019 0.000 2.179 343 G HA2 -0.299 3.650 3.960 -0.020 0.000 0.257 343 G HA3 -0.299 3.650 3.960 -0.020 0.000 0.257 343 G C 0.283 175.187 174.900 0.007 0.000 1.010 343 G CA 1.102 46.197 45.100 -0.008 0.000 0.736 343 G HN 1.050 nan 8.290 nan 0.000 0.513 344 K N 0.187 120.598 120.400 0.019 0.000 2.285 344 K HA 0.464 4.772 4.320 -0.020 0.000 0.286 344 K C 0.657 177.287 176.600 0.050 0.000 1.072 344 K CA -0.423 55.876 56.287 0.020 0.000 0.913 344 K CB 1.021 33.521 32.500 0.001 0.000 1.067 344 K HN 0.240 nan 8.250 nan 0.000 0.479 345 L N 3.693 124.934 121.223 0.029 0.000 2.319 345 L HA 0.219 4.548 4.340 -0.020 0.000 0.280 345 L C -0.276 176.604 176.870 0.016 0.000 1.099 345 L CA -0.696 54.175 54.840 0.052 0.000 0.828 345 L CB 0.994 43.075 42.059 0.036 0.000 1.150 345 L HN 0.278 nan 8.230 nan 0.000 0.442 346 V N 3.559 123.509 119.914 0.059 0.000 2.448 346 V HA 0.230 4.338 4.120 -0.020 0.000 0.295 346 V C 0.067 176.201 176.094 0.065 0.000 1.025 346 V CA -0.858 61.436 62.300 -0.011 0.000 0.859 346 V CB 1.744 33.480 31.823 -0.145 0.000 0.988 346 V HN 0.701 nan 8.190 nan 0.000 0.431 347 E N 2.735 122.955 120.200 0.034 0.000 2.398 347 E HA 0.573 4.912 4.350 -0.020 0.000 0.263 347 E C -0.095 176.548 176.600 0.070 0.000 1.046 347 E CA -0.029 56.401 56.400 0.049 0.000 0.908 347 E CB 1.220 30.938 29.700 0.029 0.000 0.963 347 E HN 0.846 nan 8.360 nan 0.000 0.431 348 A N 2.529 125.394 122.820 0.076 0.000 2.520 348 A HA 0.507 4.816 4.320 -0.020 0.000 0.298 348 A C -1.731 175.895 177.584 0.070 0.000 1.051 348 A CA -0.696 51.393 52.037 0.087 0.000 0.690 348 A CB 1.200 20.270 19.000 0.117 0.000 1.281 348 A HN 0.401 nan 8.150 nan 0.000 0.402 349 L N 2.437 123.701 121.223 0.069 0.000 2.322 349 L HA 0.696 5.024 4.340 -0.020 0.000 0.281 349 L C -0.671 176.233 176.870 0.056 0.000 1.014 349 L CA -0.385 54.486 54.840 0.053 0.000 0.815 349 L CB 1.823 43.909 42.059 0.045 0.000 1.247 349 L HN 0.475 nan 8.230 nan 0.000 0.421 350 V N 5.964 125.900 119.914 0.037 0.000 2.455 350 V HA 0.419 4.527 4.120 -0.020 0.000 0.273 350 V C 0.204 176.295 176.094 -0.005 0.000 1.045 350 V CA -0.077 62.235 62.300 0.019 0.000 0.976 350 V CB 1.031 32.861 31.823 0.011 0.000 0.993 350 V HN 0.683 nan 8.190 nan 0.000 0.475 351 V N 2.345 122.236 119.914 -0.037 0.000 3.113 351 V HA 0.636 4.745 4.120 -0.020 0.000 0.316 351 V C -0.161 175.848 176.094 -0.141 0.000 1.125 351 V CA -1.395 60.862 62.300 -0.071 0.000 1.026 351 V CB 1.775 33.566 31.823 -0.053 0.000 1.080 351 V HN 0.752 nan 8.190 nan 0.000 0.444 352 K N 1.555 121.879 120.400 -0.127 0.000 2.350 352 K HA 0.296 4.604 4.320 -0.020 0.000 0.279 352 K C -0.141 176.323 176.600 -0.226 0.000 1.027 352 K CA -0.283 55.919 56.287 -0.140 0.000 0.969 352 K CB 0.531 32.974 32.500 -0.095 0.000 0.954 352 K HN 0.783 nan 8.250 nan 0.000 0.474 353 K N 4.601 124.869 120.400 -0.220 0.000 2.144 353 K HA 0.288 4.596 4.320 -0.020 0.000 0.270 353 K C -1.981 174.516 176.600 -0.173 0.000 1.005 353 K CA -1.619 54.510 56.287 -0.264 0.000 0.932 353 K CB 0.888 33.272 32.500 -0.194 0.000 1.021 353 K HN 0.587 nan 8.250 nan 0.000 0.462 354 P HA 0.176 nan 4.420 nan 0.000 0.281 354 P C 0.077 177.265 177.300 -0.187 0.000 1.281 354 P CA -0.510 62.475 63.100 -0.191 0.000 0.811 354 P CB 0.532 32.166 31.700 -0.109 0.000 1.154 355 F N -1.006 118.915 119.950 -0.049 0.000 2.146 355 F HA -0.028 4.487 4.527 -0.020 0.000 0.298 355 F C 1.251 177.078 175.800 0.045 0.000 1.096 355 F CA 1.463 59.449 58.000 -0.023 0.000 1.275 355 F CB -0.241 38.731 39.000 -0.047 0.000 1.008 355 F HN 0.258 nan 8.300 nan 0.000 0.480 356 Y N -0.451 119.882 120.300 0.054 0.000 2.552 356 Y HA 0.494 5.032 4.550 -0.020 0.000 0.337 356 Y C -0.814 175.036 175.900 -0.083 0.000 1.094 356 Y CA -1.959 56.123 58.100 -0.031 0.000 1.028 356 Y CB 1.225 39.655 38.460 -0.050 0.000 1.321 356 Y HN -0.165 nan 8.280 nan 0.000 0.456 357 R N 3.630 123.639 120.500 -0.818 0.000 2.502 357 R HA 0.660 4.988 4.340 -0.020 0.000 0.300 357 R C -0.617 175.138 176.300 -0.909 0.000 0.984 357 R CA -0.281 55.449 56.100 -0.617 0.000 0.882 357 R CB 1.414 31.501 30.300 -0.356 0.000 1.180 357 R HN 0.938 nan 8.270 nan 0.000 0.444 358 G N 0.371 108.850 108.800 -0.536 0.000 3.182 358 G HA2 0.017 3.966 3.960 -0.020 0.000 0.167 358 G HA3 0.017 3.966 3.960 -0.020 0.000 0.167 358 G C 0.350 175.144 174.900 -0.178 0.000 1.537 358 G CA 0.060 44.980 45.100 -0.299 0.000 1.046 358 G HN 0.605 nan 8.290 nan 0.000 0.580 359 S N -0.584 115.066 115.700 -0.085 0.000 2.701 359 S HA 0.196 4.654 4.470 -0.020 0.000 0.220 359 S C 0.846 175.372 174.600 -0.123 0.000 0.954 359 S CA -0.171 57.979 58.200 -0.084 0.000 0.936 359 S CB -0.309 62.867 63.200 -0.041 0.000 0.777 359 S HN 0.428 nan 8.310 nan 0.000 0.518 360 V N 1.536 121.355 119.914 -0.158 0.000 3.096 360 V HA 0.275 4.384 4.120 -0.020 0.000 0.306 360 V C 0.840 176.706 176.094 -0.381 0.000 1.088 360 V CA -0.060 62.084 62.300 -0.261 0.000 1.129 360 V CB 1.057 32.766 31.823 -0.190 0.000 1.014 360 V HN 0.589 nan 8.190 nan 0.000 0.486 361 R N 2.024 122.121 120.500 -0.671 0.000 1.895 361 R HA 0.556 4.884 4.340 -0.020 0.000 0.129 361 R C 0.470 176.571 176.300 -0.331 0.000 2.021 361 R CA -0.151 55.685 56.100 -0.440 0.000 1.709 361 R CB -0.154 30.000 30.300 -0.244 0.000 1.397 361 R HN 0.719 nan 8.270 nan 0.000 0.484 362 R N 0.000 120.431 120.500 -0.115 0.000 2.786 362 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 362 R CA 0.000 56.225 56.100 0.209 0.000 0.921 362 R CB 0.000 30.460 30.300 0.267 0.000 0.687 362 R HN 0.000 nan 8.270 nan 0.000 0.535