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 1eq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIVTGGAGF IGSNIVKALN DKGITDILVV DNLKDGTKFV NLVDLNIADY DATA SEQUENCE MDKEDFLIQI MAGEEFGDVE AIFHEGAXSS TTEWDGKYMM DNNYQYSKEL DATA SEQUENCE LHYCLEREIP FLYASSAATY GGRTSDFIES REYEKPLNVY GYSKFLFDEY DATA SEQUENCE VRQILPEANS QIVGFRYFNV YGPREGHKGS MASVAFHLNT QLNNXXXXXX DATA SEQUENCE XXXXXXXKRD FVYVGDVADV NLWFLENGVS GIFNLGTGRA ESFQAVADAT DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XYQAFTQADL TNLRAAGYDK PFKTVAEGVT DATA SEQUENCE EYMAWLN 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 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 I N 2.285 122.917 120.570 0.103 0.000 2.474 2 I HA 0.577 4.748 4.170 0.002 0.000 0.294 2 I C -0.910 175.267 176.117 0.100 0.000 1.005 2 I CA -0.902 60.479 61.300 0.135 0.000 1.113 2 I CB 1.962 40.081 38.000 0.198 0.000 1.289 2 I HN 0.625 nan 8.210 nan 0.000 0.436 3 I N 6.411 127.035 120.570 0.091 0.000 2.336 3 I HA 0.322 4.493 4.170 0.002 0.000 0.292 3 I C -0.602 175.553 176.117 0.062 0.000 0.991 3 I CA -0.742 60.554 61.300 -0.008 0.000 1.227 3 I CB 1.675 39.623 38.000 -0.086 0.000 1.366 3 I HN 0.170 nan 8.210 nan 0.000 0.466 4 V N 4.836 124.747 119.914 -0.006 0.000 2.325 4 V HA 0.208 4.330 4.120 0.002 0.000 0.280 4 V C 0.396 176.457 176.094 -0.056 0.000 1.016 4 V CA -0.645 61.680 62.300 0.041 0.000 0.818 4 V CB 1.418 33.244 31.823 0.006 0.000 1.019 4 V HN 0.861 nan 8.190 nan 0.000 0.434 5 T N 0.979 115.524 114.554 -0.015 0.000 2.897 5 T HA 0.550 4.901 4.350 0.002 0.000 0.294 5 T C 1.168 175.848 174.700 -0.035 0.000 1.004 5 T CA 0.568 62.639 62.100 -0.048 0.000 1.106 5 T CB 1.396 70.343 68.868 0.133 0.000 0.949 5 T HN 1.835 nan 8.240 nan 0.000 0.520 6 G N 1.647 110.409 108.800 -0.063 0.000 2.148 6 G HA2 -0.204 3.757 3.960 0.002 0.000 0.254 6 G HA3 -0.204 3.757 3.960 0.002 0.000 0.254 6 G C 1.080 175.952 174.900 -0.048 0.000 0.981 6 G CA 0.231 45.299 45.100 -0.054 0.000 0.670 6 G HN 1.453 nan 8.290 nan 0.000 0.528 7 G N 0.078 108.850 108.800 -0.046 0.000 2.479 7 G HA2 0.228 4.189 3.960 0.002 0.000 0.220 7 G HA3 0.228 4.189 3.960 0.002 0.000 0.220 7 G C 1.583 176.466 174.900 -0.028 0.000 1.115 7 G CA 2.028 47.103 45.100 -0.041 0.000 0.757 7 G HN 1.641 nan 8.290 nan 0.000 0.560 8 A N -0.146 122.666 122.820 -0.013 0.000 2.308 8 A HA 0.604 4.926 4.320 0.002 0.000 0.217 8 A C 1.501 178.983 177.584 -0.169 0.000 1.216 8 A CA 0.758 52.762 52.037 -0.055 0.000 0.864 8 A CB 0.027 19.024 19.000 -0.005 0.000 0.902 8 A HN 0.495 nan 8.150 nan 0.000 0.499 9 G N -1.865 106.865 108.800 -0.116 0.000 2.525 9 G HA2 0.369 4.330 3.960 0.002 0.000 0.287 9 G HA3 0.369 4.330 3.960 0.002 0.000 0.287 9 G C 0.645 175.612 174.900 0.111 0.000 1.350 9 G CA -0.189 44.863 45.100 -0.080 0.000 1.039 9 G HN 0.071 nan 8.290 nan 0.000 0.513 10 F N 0.060 120.083 119.950 0.122 0.000 2.000 10 F HA -0.106 4.422 4.527 0.002 0.000 0.296 10 F C 2.529 178.231 175.800 -0.164 0.000 1.159 10 F CA 1.579 59.574 58.000 -0.007 0.000 1.183 10 F CB -0.664 38.278 39.000 -0.098 0.000 0.959 10 F HN 0.222 nan 8.300 nan 0.000 0.490 11 I N 0.157 120.446 120.570 -0.468 0.000 2.252 11 I HA -0.181 3.990 4.170 0.002 0.000 0.245 11 I C 2.717 178.599 176.117 -0.392 0.000 1.102 11 I CA 1.264 62.156 61.300 -0.680 0.000 1.385 11 I CB -1.364 36.230 38.000 -0.677 0.000 1.064 11 I HN 0.349 nan 8.210 nan 0.000 0.414 12 G N 0.900 109.569 108.800 -0.219 0.000 2.446 12 G HA2 -0.300 3.661 3.960 0.002 0.000 0.217 12 G HA3 -0.300 3.661 3.960 0.002 0.000 0.217 12 G C 1.812 176.609 174.900 -0.172 0.000 1.168 12 G CA 1.183 46.185 45.100 -0.164 0.000 0.771 12 G HN 0.511 nan 8.290 nan 0.000 0.551 13 S N 0.564 116.180 115.700 -0.140 0.000 2.423 13 S HA -0.075 4.396 4.470 0.002 0.000 0.231 13 S C 2.011 176.508 174.600 -0.171 0.000 1.014 13 S CA 1.204 59.332 58.200 -0.121 0.000 0.965 13 S CB -0.363 62.792 63.200 -0.074 0.000 0.785 13 S HN 0.380 nan 8.310 nan 0.000 0.495 14 N N 1.381 119.929 118.700 -0.254 0.000 2.270 14 N HA 0.135 4.876 4.740 0.002 0.000 0.181 14 N C 1.662 176.988 175.510 -0.307 0.000 1.016 14 N CA 1.216 54.076 53.050 -0.316 0.000 0.870 14 N CB -0.224 37.982 38.487 -0.470 0.000 0.979 14 N HN 0.481 nan 8.380 nan 0.000 0.431 15 I N 0.483 120.855 120.570 -0.331 0.000 2.353 15 I HA -0.173 3.998 4.170 0.002 0.000 0.248 15 I C 2.105 178.038 176.117 -0.307 0.000 1.119 15 I CA 0.544 61.611 61.300 -0.388 0.000 1.417 15 I CB -0.040 37.648 38.000 -0.520 0.000 1.078 15 I HN -0.124 nan 8.210 nan 0.000 0.421 16 V N 0.968 120.749 119.914 -0.222 0.000 2.343 16 V HA -0.284 3.837 4.120 0.002 0.000 0.247 16 V C 2.585 178.609 176.094 -0.117 0.000 1.051 16 V CA 1.651 63.866 62.300 -0.142 0.000 1.036 16 V CB -0.701 31.068 31.823 -0.091 0.000 0.654 16 V HN 0.379 nan 8.190 nan 0.000 0.451 17 K N 0.520 120.844 120.400 -0.126 0.000 2.026 17 K HA -0.162 4.159 4.320 0.002 0.000 0.208 17 K C 2.215 178.755 176.600 -0.101 0.000 1.048 17 K CA 1.804 58.032 56.287 -0.098 0.000 0.929 17 K CB -0.467 31.967 32.500 -0.111 0.000 0.713 17 K HN 0.425 nan 8.250 nan 0.000 0.439 18 A N 1.398 124.132 122.820 -0.144 0.000 1.902 18 A HA -0.131 4.190 4.320 0.002 0.000 0.217 18 A C 2.372 179.898 177.584 -0.096 0.000 1.181 18 A CA 1.298 53.258 52.037 -0.128 0.000 0.623 18 A CB -0.541 18.354 19.000 -0.176 0.000 0.818 18 A HN 0.313 nan 8.150 nan 0.000 0.443 19 L N -0.588 120.568 121.223 -0.113 0.000 2.056 19 L HA -0.208 4.133 4.340 0.002 0.000 0.207 19 L C 2.390 179.240 176.870 -0.034 0.000 1.078 19 L CA 1.559 56.359 54.840 -0.067 0.000 0.749 19 L CB -0.642 41.375 42.059 -0.070 0.000 0.901 19 L HN 0.507 nan 8.230 nan 0.000 0.433 20 N N -0.198 118.479 118.700 -0.038 0.000 2.104 20 N HA -0.205 4.537 4.740 0.002 0.000 0.190 20 N C 1.141 176.644 175.510 -0.012 0.000 1.024 20 N CA 1.211 54.250 53.050 -0.018 0.000 0.853 20 N CB -0.038 38.439 38.487 -0.017 0.000 1.008 20 N HN 0.294 nan 8.380 nan 0.000 0.424 21 D N 0.545 120.932 120.400 -0.021 0.000 2.351 21 D HA -0.063 4.578 4.640 0.002 0.000 0.216 21 D C 0.757 177.053 176.300 -0.007 0.000 0.968 21 D CA 1.127 55.119 54.000 -0.013 0.000 0.899 21 D CB 0.075 40.863 40.800 -0.021 0.000 0.907 21 D HN 0.226 nan 8.370 nan 0.000 0.514 22 K N -0.760 119.636 120.400 -0.007 0.000 2.455 22 K HA 0.267 4.589 4.320 0.002 0.000 0.206 22 K C 0.694 177.299 176.600 0.008 0.000 1.027 22 K CA 0.071 56.360 56.287 0.002 0.000 1.113 22 K CB 1.133 33.636 32.500 0.005 0.000 0.850 22 K HN 0.027 nan 8.250 nan 0.000 0.503 23 G N 1.746 110.551 108.800 0.007 0.000 2.147 23 G HA2 -0.211 3.751 3.960 0.002 0.000 0.244 23 G HA3 -0.211 3.751 3.960 0.002 0.000 0.244 23 G C -0.016 174.894 174.900 0.016 0.000 1.005 23 G CA -0.213 44.894 45.100 0.012 0.000 0.713 23 G HN 0.207 nan 8.290 nan 0.000 0.515 24 I N 1.605 122.184 120.570 0.015 0.000 2.339 24 I HA 0.445 4.616 4.170 0.002 0.000 0.290 24 I C 1.284 177.413 176.117 0.020 0.000 0.994 24 I CA 0.520 61.834 61.300 0.023 0.000 1.191 24 I CB 1.125 39.143 38.000 0.030 0.000 1.343 24 I HN 0.281 nan 8.210 nan 0.000 0.458 25 T N -0.696 113.874 114.554 0.026 0.000 3.087 25 T HA 0.102 4.454 4.350 0.002 0.000 0.283 25 T C 0.394 175.115 174.700 0.034 0.000 0.956 25 T CA -0.227 61.888 62.100 0.026 0.000 0.894 25 T CB 0.050 68.933 68.868 0.025 0.000 1.160 25 T HN 0.328 nan 8.240 nan 0.000 0.532 26 D N 1.889 122.314 120.400 0.041 0.000 2.619 26 D HA 0.350 4.991 4.640 0.002 0.000 0.224 26 D C -0.535 175.797 176.300 0.053 0.000 1.133 26 D CA -0.495 53.534 54.000 0.049 0.000 1.017 26 D CB -0.677 40.155 40.800 0.054 0.000 1.077 26 D HN 0.544 nan 8.370 nan 0.000 0.503 27 I N 2.081 122.677 120.570 0.043 0.000 2.474 27 I HA 0.267 4.438 4.170 0.002 0.000 0.294 27 I C -0.551 175.578 176.117 0.020 0.000 1.005 27 I CA -1.336 59.985 61.300 0.035 0.000 1.113 27 I CB 2.153 40.167 38.000 0.023 0.000 1.289 27 I HN 0.045 nan 8.210 nan 0.000 0.436 28 L N 7.936 129.153 121.223 -0.010 0.000 2.280 28 L HA 0.523 4.864 4.340 0.002 0.000 0.287 28 L C -0.792 175.998 176.870 -0.133 0.000 1.023 28 L CA -0.276 54.525 54.840 -0.065 0.000 0.819 28 L CB 1.383 43.379 42.059 -0.105 0.000 1.212 28 L HN 0.314 nan 8.230 nan 0.000 0.420 29 V N 6.177 126.027 119.914 -0.106 0.000 2.407 29 V HA 0.456 4.577 4.120 0.002 0.000 0.278 29 V C -0.228 175.658 176.094 -0.347 0.000 1.037 29 V CA -0.471 61.758 62.300 -0.118 0.000 0.900 29 V CB 1.649 33.516 31.823 0.073 0.000 0.983 29 V HN 0.553 nan 8.190 nan 0.000 0.459 30 V N 5.151 124.831 119.914 -0.391 0.000 2.409 30 V HA 0.623 4.744 4.120 0.002 0.000 0.291 30 V C -0.236 175.690 176.094 -0.280 0.000 1.020 30 V CA -0.239 61.748 62.300 -0.521 0.000 0.848 30 V CB 1.606 32.997 31.823 -0.720 0.000 0.990 30 V HN 0.979 nan 8.190 nan 0.000 0.430 31 D N 3.093 123.356 120.400 -0.229 0.000 2.946 31 D HA 0.288 4.930 4.640 0.002 0.000 0.337 31 D C -1.654 174.703 176.300 0.094 0.000 1.332 31 D CA -0.519 53.484 54.000 0.006 0.000 0.935 31 D CB 2.283 43.172 40.800 0.149 0.000 1.440 31 D HN 0.485 nan 8.370 nan 0.000 0.540 32 N N 1.220 119.997 118.700 0.129 0.000 2.540 32 N HA 0.242 4.984 4.740 0.002 0.000 0.275 32 N C -0.827 174.760 175.510 0.128 0.000 1.053 32 N CA -0.291 52.839 53.050 0.135 0.000 0.876 32 N CB 0.795 39.338 38.487 0.093 0.000 1.284 32 N HN 0.176 nan 8.380 nan 0.000 0.518 33 L N 3.063 124.378 121.223 0.153 0.000 2.737 33 L HA 0.295 4.636 4.340 0.002 0.000 0.236 33 L C 1.795 178.694 176.870 0.049 0.000 1.219 33 L CA 0.177 55.058 54.840 0.068 0.000 1.021 33 L CB -0.495 41.555 42.059 -0.015 0.000 1.291 33 L HN 0.552 nan 8.230 nan 0.000 0.470 34 K N 0.528 120.963 120.400 0.059 0.000 2.089 34 K HA -0.211 4.110 4.320 0.002 0.000 0.210 34 K C 0.627 177.250 176.600 0.039 0.000 1.048 34 K CA 1.392 57.706 56.287 0.046 0.000 0.926 34 K CB -0.218 32.309 32.500 0.045 0.000 0.714 34 K HN 0.237 nan 8.250 nan 0.000 0.448 35 D N -0.368 120.058 120.400 0.042 0.000 2.494 35 D HA 0.166 4.808 4.640 0.002 0.000 0.217 35 D C 0.951 177.282 176.300 0.051 0.000 1.153 35 D CA 0.080 54.109 54.000 0.047 0.000 0.954 35 D CB 0.431 41.264 40.800 0.055 0.000 1.034 35 D HN 0.300 nan 8.370 nan 0.000 0.518 36 G N 2.285 111.118 108.800 0.055 0.000 2.516 36 G HA2 -0.304 3.657 3.960 0.002 0.000 0.221 36 G HA3 -0.304 3.657 3.960 0.002 0.000 0.221 36 G C 1.472 176.489 174.900 0.194 0.000 1.107 36 G CA 1.351 46.496 45.100 0.075 0.000 0.747 36 G HN 0.569 nan 8.290 nan 0.000 0.567 37 T N -1.159 113.497 114.554 0.169 0.000 3.007 37 T HA 0.014 4.365 4.350 0.002 0.000 0.270 37 T C 2.021 176.770 174.700 0.082 0.000 1.107 37 T CA 1.159 63.382 62.100 0.204 0.000 1.118 37 T CB -0.211 68.737 68.868 0.133 0.000 0.889 37 T HN 0.344 nan 8.240 nan 0.000 0.506 38 K N 0.667 121.081 120.400 0.024 0.000 2.442 38 K HA 0.047 4.369 4.320 0.002 0.000 0.198 38 K C 1.683 178.206 176.600 -0.129 0.000 1.042 38 K CA 1.055 57.264 56.287 -0.131 0.000 0.958 38 K CB -0.458 31.918 32.500 -0.208 0.000 0.766 38 K HN 0.713 nan 8.250 nan 0.000 0.474 39 F N 0.658 120.555 119.950 -0.088 0.000 2.269 39 F HA -0.199 4.329 4.527 0.002 0.000 0.301 39 F C 1.730 177.503 175.800 -0.044 0.000 1.082 39 F CA 0.751 58.697 58.000 -0.090 0.000 1.360 39 F CB -1.011 37.933 39.000 -0.093 0.000 1.041 39 F HN -0.194 nan 8.300 nan 0.000 0.512 40 V N -0.256 118.877 119.914 -1.302 0.000 2.469 40 V HA -0.288 3.833 4.120 0.002 0.000 0.251 40 V C 1.945 177.824 176.094 -0.359 0.000 1.064 40 V CA 2.181 63.910 62.300 -0.952 0.000 1.066 40 V CB -1.356 30.109 31.823 -0.597 0.000 0.667 40 V HN 0.407 nan 8.190 nan 0.000 0.461 41 N N 0.593 119.154 118.700 -0.231 0.000 2.520 41 N HA 0.045 4.786 4.740 0.002 0.000 0.185 41 N C 1.401 176.867 175.510 -0.073 0.000 1.068 41 N CA 1.343 54.338 53.050 -0.091 0.000 0.911 41 N CB -0.146 38.290 38.487 -0.085 0.000 0.961 41 N HN 0.541 nan 8.380 nan 0.000 0.446 42 L N -0.315 120.852 121.223 -0.094 0.000 2.858 42 L HA 0.152 4.493 4.340 0.002 0.000 0.251 42 L C 1.721 178.591 176.870 -0.001 0.000 1.149 42 L CA -0.008 54.813 54.840 -0.031 0.000 0.955 42 L CB 0.335 42.390 42.059 -0.006 0.000 1.289 42 L HN -0.111 nan 8.230 nan 0.000 0.542 43 V N -1.771 118.127 119.914 -0.027 0.000 2.343 43 V HA -0.220 3.901 4.120 0.002 0.000 0.247 43 V C 1.779 177.898 176.094 0.042 0.000 1.051 43 V CA 2.042 64.370 62.300 0.046 0.000 1.036 43 V CB -0.769 31.086 31.823 0.055 0.000 0.654 43 V HN 0.578 nan 8.190 nan 0.000 0.451 44 D N -0.212 120.203 120.400 0.025 0.000 2.328 44 D HA 0.143 4.784 4.640 0.002 0.000 0.221 44 D C 0.635 176.954 176.300 0.032 0.000 1.072 44 D CA 0.040 54.062 54.000 0.037 0.000 0.850 44 D CB -0.095 40.735 40.800 0.050 0.000 0.922 44 D HN 0.489 nan 8.370 nan 0.000 0.516 45 L N -0.124 121.113 121.223 0.024 0.000 2.331 45 L HA 0.394 4.736 4.340 0.002 0.000 0.268 45 L C 0.199 177.082 176.870 0.022 0.000 1.015 45 L CA -0.974 53.875 54.840 0.016 0.000 0.807 45 L CB 1.109 43.169 42.059 0.001 0.000 1.293 45 L HN -0.199 nan 8.230 nan 0.000 0.451 46 N N 2.294 121.004 118.700 0.017 0.000 2.483 46 N HA 0.523 5.265 4.740 0.002 0.000 0.267 46 N C -1.036 174.488 175.510 0.024 0.000 0.998 46 N CA -0.239 52.825 53.050 0.024 0.000 0.918 46 N CB 2.253 40.753 38.487 0.022 0.000 1.215 46 N HN 0.497 nan 8.380 nan 0.000 0.500 47 I N -2.174 118.417 120.570 0.034 0.000 3.108 47 I HA 0.733 4.904 4.170 0.002 0.000 0.312 47 I C 0.576 176.721 176.117 0.047 0.000 1.095 47 I CA -0.963 60.360 61.300 0.039 0.000 1.000 47 I CB 2.056 40.085 38.000 0.048 0.000 1.229 47 I HN 0.242 nan 8.210 nan 0.000 0.454 48 A N 1.015 123.865 122.820 0.050 0.000 1.997 48 A HA 0.270 4.591 4.320 0.002 0.000 0.212 48 A C 0.329 177.954 177.584 0.067 0.000 1.178 48 A CA 1.095 53.165 52.037 0.055 0.000 0.698 48 A CB -0.245 18.788 19.000 0.055 0.000 0.842 48 A HN 0.890 nan 8.150 nan 0.000 0.458 49 D N -4.252 116.192 120.400 0.073 0.000 2.671 49 D HA 0.445 5.086 4.640 0.002 0.000 0.273 49 D C -1.878 174.492 176.300 0.117 0.000 1.264 49 D CA -0.355 53.701 54.000 0.093 0.000 0.788 49 D CB 0.844 41.691 40.800 0.079 0.000 1.324 49 D HN 0.026 nan 8.370 nan 0.000 0.424 50 Y N 1.369 121.677 120.300 0.013 0.000 2.492 50 Y HA 0.708 5.259 4.550 0.002 0.000 0.346 50 Y C -1.560 174.346 175.900 0.009 0.000 0.997 50 Y CA -0.760 57.338 58.100 -0.004 0.000 1.025 50 Y CB 1.615 40.079 38.460 0.006 0.000 1.263 50 Y HN 0.484 nan 8.280 nan 0.000 0.454 51 M N 4.769 123.831 119.600 -0.898 0.000 2.371 51 M HA 0.269 4.750 4.480 0.002 0.000 0.287 51 M C -1.876 174.017 176.300 -0.677 0.000 1.149 51 M CA -0.724 54.269 55.300 -0.511 0.000 0.929 51 M CB 1.778 34.240 32.600 -0.229 0.000 1.683 51 M HN 0.875 nan 8.290 nan 0.000 0.470 52 D N 2.253 122.523 120.400 -0.217 0.000 2.372 52 D HA 0.103 4.744 4.640 0.002 0.000 0.243 52 D C 0.992 177.305 176.300 0.021 0.000 1.121 52 D CA 0.201 54.176 54.000 -0.041 0.000 0.898 52 D CB 1.179 42.043 40.800 0.108 0.000 1.202 52 D HN 0.622 nan 8.370 nan 0.000 0.428 53 K N 1.850 122.289 120.400 0.064 0.000 2.152 53 K HA -0.218 4.104 4.320 0.002 0.000 0.206 53 K C 1.416 178.201 176.600 0.309 0.000 1.048 53 K CA 1.047 57.447 56.287 0.189 0.000 0.933 53 K CB 0.040 32.596 32.500 0.094 0.000 0.721 53 K HN 0.272 nan 8.250 nan 0.000 0.447 54 E N 1.701 122.026 120.200 0.208 0.000 2.072 54 E HA -0.140 4.211 4.350 0.002 0.000 0.190 54 E C 1.486 178.169 176.600 0.137 0.000 0.982 54 E CA 1.501 58.009 56.400 0.179 0.000 0.803 54 E CB -0.216 29.566 29.700 0.136 0.000 0.755 54 E HN 0.344 nan 8.360 nan 0.000 0.453 55 D N -0.375 120.107 120.400 0.136 0.000 2.117 55 D HA -0.160 4.482 4.640 0.002 0.000 0.197 55 D C 1.773 178.169 176.300 0.160 0.000 0.987 55 D CA 0.722 54.795 54.000 0.123 0.000 0.829 55 D CB -0.443 40.429 40.800 0.119 0.000 0.961 55 D HN 0.205 nan 8.370 nan 0.000 0.460 56 F N 1.558 121.524 119.950 0.027 0.000 2.095 56 F HA -0.171 4.358 4.527 0.002 0.000 0.298 56 F C 2.148 177.921 175.800 -0.045 0.000 1.104 56 F CA 0.767 58.768 58.000 0.001 0.000 1.232 56 F CB -0.498 38.468 39.000 -0.056 0.000 0.987 56 F HN -0.116 nan 8.300 nan 0.000 0.475 57 L N 0.556 121.713 121.223 -0.110 0.000 2.012 57 L HA -0.202 4.140 4.340 0.002 0.000 0.210 57 L C 2.268 178.968 176.870 -0.284 0.000 1.073 57 L CA 1.830 56.432 54.840 -0.397 0.000 0.748 57 L CB -0.892 40.937 42.059 -0.384 0.000 0.891 57 L HN 0.252 nan 8.230 nan 0.000 0.431 58 I N -0.915 119.577 120.570 -0.131 0.000 2.208 58 I HA -0.355 3.817 4.170 0.002 0.000 0.245 58 I C 2.471 178.528 176.117 -0.101 0.000 1.097 58 I CA 1.512 62.759 61.300 -0.090 0.000 1.363 58 I CB -0.327 37.657 38.000 -0.026 0.000 1.051 58 I HN 0.439 nan 8.210 nan 0.000 0.413 59 Q N 0.024 119.771 119.800 -0.089 0.000 2.123 59 Q HA -0.119 4.222 4.340 0.002 0.000 0.199 59 Q C 2.373 178.288 176.000 -0.142 0.000 0.966 59 Q CA 1.010 56.765 55.803 -0.080 0.000 0.845 59 Q CB 0.127 28.888 28.738 0.038 0.000 0.907 59 Q HN 0.446 nan 8.270 nan 0.000 0.439 60 I N 0.890 121.274 120.570 -0.310 0.000 2.142 60 I HA -0.273 3.898 4.170 0.002 0.000 0.240 60 I C 2.285 178.306 176.117 -0.160 0.000 1.078 60 I CA 1.674 62.696 61.300 -0.463 0.000 1.343 60 I CB -0.761 36.740 38.000 -0.831 0.000 1.046 60 I HN 0.354 nan 8.210 nan 0.000 0.405 61 M N 0.105 119.590 119.600 -0.191 0.000 2.279 61 M HA -0.138 4.343 4.480 0.002 0.000 0.264 61 M C 2.042 178.304 176.300 -0.064 0.000 1.062 61 M CA 1.617 56.848 55.300 -0.115 0.000 1.099 61 M CB -0.402 32.114 32.600 -0.140 0.000 1.394 61 M HN 0.215 nan 8.290 nan 0.000 0.426 62 A N -0.153 122.628 122.820 -0.066 0.000 2.238 62 A HA 0.352 4.673 4.320 0.002 0.000 0.208 62 A C 1.666 179.233 177.584 -0.029 0.000 1.177 62 A CA 0.763 52.770 52.037 -0.051 0.000 0.804 62 A CB -0.751 18.213 19.000 -0.061 0.000 0.823 62 A HN 0.634 nan 8.150 nan 0.000 0.482 63 G N -0.165 108.649 108.800 0.023 0.000 2.160 63 G HA2 -0.226 3.735 3.960 0.002 0.000 0.251 63 G HA3 -0.226 3.735 3.960 0.002 0.000 0.251 63 G C -0.158 174.768 174.900 0.043 0.000 1.008 63 G CA 0.285 45.432 45.100 0.080 0.000 0.724 63 G HN 0.569 nan 8.290 nan 0.000 0.514 64 E N 0.535 120.705 120.200 -0.050 0.000 2.404 64 E HA 0.276 4.627 4.350 0.002 0.000 0.261 64 E C 0.335 176.768 176.600 -0.280 0.000 1.074 64 E CA 0.111 56.376 56.400 -0.225 0.000 0.917 64 E CB 0.715 30.166 29.700 -0.414 0.000 0.965 64 E HN 0.428 nan 8.360 nan 0.000 0.433 65 E N 1.043 121.072 120.200 -0.287 0.000 2.214 65 E HA 0.216 4.567 4.350 0.002 0.000 0.274 65 E C 0.036 176.422 176.600 -0.357 0.000 0.977 65 E CA -0.461 55.843 56.400 -0.159 0.000 0.827 65 E CB 0.584 30.262 29.700 -0.037 0.000 1.130 65 E HN 0.389 nan 8.360 nan 0.000 0.394 66 F N 0.299 120.339 119.950 0.150 0.000 2.678 66 F HA 0.339 4.867 4.527 0.002 0.000 0.305 66 F C 1.270 177.132 175.800 0.103 0.000 1.090 66 F CA 0.416 58.492 58.000 0.127 0.000 1.272 66 F CB 0.804 39.903 39.000 0.164 0.000 1.060 66 F HN 0.703 nan 8.300 nan 0.000 0.576 67 G N 0.039 108.963 108.800 0.207 0.000 2.295 67 G HA2 0.170 4.131 3.960 0.002 0.000 0.195 67 G HA3 0.170 4.131 3.960 0.002 0.000 0.195 67 G C -1.083 173.901 174.900 0.141 0.000 1.269 67 G CA -0.462 44.726 45.100 0.147 0.000 1.170 67 G HN 0.149 nan 8.290 nan 0.000 0.511 68 D N 0.164 120.635 120.400 0.118 0.000 2.500 68 D HA 0.605 5.246 4.640 0.002 0.000 0.219 68 D C 0.382 176.753 176.300 0.119 0.000 1.137 68 D CA 0.276 54.336 54.000 0.101 0.000 0.946 68 D CB 0.873 41.717 40.800 0.073 0.000 1.022 68 D HN 1.034 nan 8.370 nan 0.000 0.518 69 V N 2.101 122.106 119.914 0.151 0.000 2.427 69 V HA 0.176 4.297 4.120 0.002 0.000 0.268 69 V C 1.021 177.188 176.094 0.121 0.000 1.046 69 V CA 0.039 62.436 62.300 0.161 0.000 0.970 69 V CB 0.774 32.739 31.823 0.236 0.000 1.001 69 V HN 0.699 nan 8.190 nan 0.000 0.476 70 E N 3.353 123.614 120.200 0.103 0.000 2.452 70 E HA 0.517 4.868 4.350 0.002 0.000 0.197 70 E C 0.462 177.099 176.600 0.062 0.000 1.022 70 E CA 0.597 57.044 56.400 0.079 0.000 0.890 70 E CB 0.818 30.562 29.700 0.073 0.000 0.918 70 E HN 0.830 nan 8.360 nan 0.000 0.496 71 A N 0.791 123.650 122.820 0.065 0.000 2.569 71 A HA 0.536 4.857 4.320 0.002 0.000 0.292 71 A C -1.800 175.789 177.584 0.008 0.000 1.032 71 A CA -0.747 51.282 52.037 -0.013 0.000 0.669 71 A CB 0.835 19.749 19.000 -0.143 0.000 1.290 71 A HN 0.081 nan 8.150 nan 0.000 0.422 72 I N 0.943 121.484 120.570 -0.048 0.000 2.468 72 I HA 0.368 4.539 4.170 0.002 0.000 0.285 72 I C -1.461 174.585 176.117 -0.118 0.000 1.039 72 I CA -0.132 61.195 61.300 0.044 0.000 1.074 72 I CB 1.599 39.741 38.000 0.237 0.000 1.228 72 I HN 0.557 nan 8.210 nan 0.000 0.436 73 F N 4.623 124.604 119.950 0.052 0.000 2.335 73 F HA 0.211 4.739 4.527 0.002 0.000 0.365 73 F C 0.623 176.449 175.800 0.044 0.000 1.122 73 F CA -0.511 57.505 58.000 0.025 0.000 1.151 73 F CB 0.250 39.262 39.000 0.020 0.000 1.282 73 F HN 0.449 nan 8.300 nan 0.000 0.513 74 H N 3.769 122.841 119.070 0.003 0.000 2.914 74 H HA 0.236 4.793 4.556 0.002 0.000 0.264 74 H C 0.497 175.862 175.328 0.062 0.000 1.433 74 H CA -0.337 55.720 56.048 0.015 0.000 1.342 74 H CB 0.302 30.042 29.762 -0.036 0.000 1.582 74 H HN 0.491 nan 8.280 nan 0.000 0.525 75 E N 2.529 122.668 120.200 -0.103 0.000 2.460 75 E HA 0.128 4.480 4.350 0.002 0.000 0.200 75 E C 1.017 177.492 176.600 -0.208 0.000 1.011 75 E CA 0.285 56.619 56.400 -0.110 0.000 0.912 75 E CB 0.345 30.032 29.700 -0.021 0.000 0.953 75 E HN 0.697 nan 8.360 nan 0.000 0.494 76 G N 1.344 109.981 108.800 -0.271 0.000 2.313 76 G HA2 0.396 4.357 3.960 0.002 0.000 0.250 76 G HA3 0.396 4.357 3.960 0.002 0.000 0.250 76 G C -0.105 174.628 174.900 -0.278 0.000 1.281 76 G CA 0.668 45.639 45.100 -0.214 0.000 0.917 76 G HN 0.229 nan 8.290 nan 0.000 0.501 80 S N 2.778 118.260 115.700 -0.365 0.000 2.474 80 S HA 0.419 4.890 4.470 0.002 0.000 0.276 80 S C 1.450 175.838 174.600 -0.354 0.000 1.227 80 S CA 0.428 58.463 58.200 -0.275 0.000 1.050 80 S CB 0.774 63.909 63.200 -0.109 0.000 0.939 80 S HN 0.559 nan 8.310 nan 0.000 0.490 81 T N 0.922 115.288 114.554 -0.314 0.000 3.055 81 T HA -0.057 4.294 4.350 0.002 0.000 0.265 81 T C 1.495 176.082 174.700 -0.189 0.000 1.111 81 T CA 1.073 63.054 62.100 -0.198 0.000 1.118 81 T CB -0.607 68.227 68.868 -0.057 0.000 0.909 81 T HN 0.694 nan 8.240 nan 0.000 0.501 82 T N -1.202 113.285 114.554 -0.112 0.000 3.144 82 T HA 0.231 4.582 4.350 0.002 0.000 0.249 82 T C 0.353 175.018 174.700 -0.059 0.000 1.089 82 T CA -0.337 61.769 62.100 0.009 0.000 0.989 82 T CB -0.175 68.761 68.868 0.113 0.000 0.992 82 T HN 0.354 nan 8.240 nan 0.000 0.540 83 E N 0.695 120.766 120.200 -0.215 0.000 2.105 83 E HA 0.280 4.632 4.350 0.002 0.000 0.285 83 E C -0.753 175.680 176.600 -0.279 0.000 1.055 83 E CA -0.825 55.508 56.400 -0.111 0.000 0.843 83 E CB 0.052 29.742 29.700 -0.017 0.000 1.067 83 E HN 0.539 nan 8.360 nan 0.000 0.398 84 W N 2.550 123.908 121.300 0.097 0.000 3.239 84 W HA 0.176 4.838 4.660 0.002 0.000 0.348 84 W C 0.179 176.758 176.519 0.100 0.000 1.183 84 W CA -0.527 56.875 57.345 0.094 0.000 1.819 84 W CB 0.724 30.223 29.460 0.065 0.000 1.091 84 W HN 0.446 nan 8.180 nan 0.000 0.629 85 D N 0.211 120.759 120.400 0.247 0.000 2.435 85 D HA 0.086 4.727 4.640 0.002 0.000 0.230 85 D C 1.552 177.985 176.300 0.222 0.000 1.215 85 D CA 0.266 54.400 54.000 0.223 0.000 0.947 85 D CB 0.909 41.826 40.800 0.195 0.000 1.048 85 D HN 0.194 nan 8.370 nan 0.000 0.512 86 G N 3.708 112.627 108.800 0.198 0.000 2.471 86 G HA2 -0.255 3.706 3.960 0.002 0.000 0.219 86 G HA3 -0.255 3.706 3.960 0.002 0.000 0.219 86 G C 1.383 176.369 174.900 0.143 0.000 1.125 86 G CA 0.394 45.591 45.100 0.161 0.000 0.775 86 G HN 0.471 nan 8.290 nan 0.000 0.548 87 K N -0.601 119.890 120.400 0.153 0.000 2.025 87 K HA -0.128 4.193 4.320 0.002 0.000 0.207 87 K C 2.127 178.819 176.600 0.153 0.000 1.049 87 K CA 1.042 57.412 56.287 0.137 0.000 0.933 87 K CB -0.332 32.248 32.500 0.133 0.000 0.714 87 K HN 0.330 nan 8.250 nan 0.000 0.438 88 Y N 0.960 121.309 120.300 0.083 0.000 2.163 88 Y HA -0.212 4.339 4.550 0.002 0.000 0.288 88 Y C 2.293 178.244 175.900 0.085 0.000 1.136 88 Y CA 1.907 60.055 58.100 0.079 0.000 1.147 88 Y CB -0.321 38.181 38.460 0.070 0.000 0.987 88 Y HN 0.052 nan 8.280 nan 0.000 0.509 89 M N -0.281 119.333 119.600 0.024 0.000 2.080 89 M HA -0.243 4.238 4.480 0.002 0.000 0.260 89 M C 1.841 178.114 176.300 -0.045 0.000 1.068 89 M CA 1.901 57.174 55.300 -0.044 0.000 1.109 89 M CB -0.391 32.258 32.600 0.082 0.000 1.342 89 M HN 0.278 nan 8.290 nan 0.000 0.405 90 M N -0.629 118.991 119.600 0.034 0.000 2.229 90 M HA -0.145 4.336 4.480 0.002 0.000 0.264 90 M C 1.781 178.131 176.300 0.083 0.000 1.063 90 M CA 1.389 56.744 55.300 0.091 0.000 1.114 90 M CB -1.542 31.125 32.600 0.112 0.000 1.387 90 M HN 0.291 nan 8.290 nan 0.000 0.420 91 D N 0.146 120.546 120.400 -0.001 0.000 2.085 91 D HA -0.115 4.526 4.640 0.002 0.000 0.199 91 D C 1.706 177.973 176.300 -0.056 0.000 0.981 91 D CA 1.121 55.112 54.000 -0.015 0.000 0.834 91 D CB -0.154 40.642 40.800 -0.007 0.000 0.992 91 D HN 0.314 nan 8.370 nan 0.000 0.457 92 N N 0.310 118.859 118.700 -0.251 0.000 2.166 92 N HA -0.079 4.662 4.740 0.002 0.000 0.186 92 N C 1.355 176.769 175.510 -0.161 0.000 1.019 92 N CA 1.300 54.181 53.050 -0.282 0.000 0.856 92 N CB 0.163 38.188 38.487 -0.771 0.000 0.993 92 N HN 0.207 nan 8.380 nan 0.000 0.426 93 N N -1.809 116.812 118.700 -0.132 0.000 2.335 93 N HA -0.072 4.670 4.740 0.002 0.000 0.197 93 N C 1.192 176.656 175.510 -0.077 0.000 1.045 93 N CA 0.417 53.420 53.050 -0.078 0.000 0.928 93 N CB -0.320 38.141 38.487 -0.044 0.000 1.118 93 N HN 0.093 nan 8.380 nan 0.000 0.471 94 Y N 2.372 122.580 120.300 -0.154 0.000 2.049 94 Y HA -0.285 4.266 4.550 0.002 0.000 0.277 94 Y C 2.747 178.528 175.900 -0.198 0.000 1.143 94 Y CA 1.917 59.915 58.100 -0.171 0.000 1.115 94 Y CB -0.475 37.923 38.460 -0.103 0.000 0.975 94 Y HN 0.077 nan 8.280 nan 0.000 0.487 95 Q N -0.705 118.978 119.800 -0.195 0.000 2.084 95 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 95 Q C 2.227 178.069 176.000 -0.264 0.000 0.978 95 Q CA 2.166 57.798 55.803 -0.285 0.000 0.844 95 Q CB -1.043 27.641 28.738 -0.090 0.000 0.898 95 Q HN 0.729 nan 8.270 nan 0.000 0.426 96 Y N -0.206 119.933 120.300 -0.268 0.000 2.165 96 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 96 Y C 2.275 177.953 175.900 -0.370 0.000 1.155 96 Y CA 1.859 59.815 58.100 -0.240 0.000 1.164 96 Y CB -0.056 38.322 38.460 -0.137 0.000 0.978 96 Y HN 0.129 nan 8.280 nan 0.000 0.513 97 S N 0.006 115.548 115.700 -0.263 0.000 2.383 97 S HA -0.162 4.309 4.470 0.002 0.000 0.227 97 S C 1.784 175.994 174.600 -0.650 0.000 1.026 97 S CA 1.334 59.146 58.200 -0.647 0.000 0.981 97 S CB -0.187 62.143 63.200 -1.450 0.000 0.818 97 S HN 0.424 nan 8.310 nan 0.000 0.472 98 K N 0.834 120.897 120.400 -0.562 0.000 2.057 98 K HA -0.083 4.238 4.320 0.002 0.000 0.206 98 K C 2.177 178.598 176.600 -0.299 0.000 1.050 98 K CA 1.120 57.170 56.287 -0.395 0.000 0.935 98 K CB -0.164 31.965 32.500 -0.619 0.000 0.715 98 K HN 0.129 nan 8.250 nan 0.000 0.439 99 E N 1.093 121.119 120.200 -0.291 0.000 2.058 99 E HA -0.164 4.188 4.350 0.002 0.000 0.194 99 E C 1.818 178.270 176.600 -0.247 0.000 0.997 99 E CA 1.005 57.265 56.400 -0.233 0.000 0.801 99 E CB -0.141 29.345 29.700 -0.357 0.000 0.746 99 E HN 0.036 nan 8.360 nan 0.000 0.450 100 L N -0.171 120.842 121.223 -0.349 0.000 2.027 100 L HA -0.107 4.234 4.340 0.002 0.000 0.206 100 L C 2.258 178.851 176.870 -0.462 0.000 1.074 100 L CA 1.166 55.818 54.840 -0.313 0.000 0.745 100 L CB -0.870 41.048 42.059 -0.235 0.000 0.898 100 L HN 0.250 nan 8.230 nan 0.000 0.433 101 L N -0.835 119.909 121.223 -0.798 0.000 1.990 101 L HA -0.286 4.055 4.340 0.002 0.000 0.213 101 L C 2.449 179.008 176.870 -0.518 0.000 1.072 101 L CA 2.004 56.231 54.840 -1.022 0.000 0.755 101 L CB -0.770 40.855 42.059 -0.722 0.000 0.889 101 L HN 0.396 nan 8.230 nan 0.000 0.432 102 H N -2.847 116.097 119.070 -0.209 0.000 2.387 102 H HA -0.214 4.343 4.556 0.002 0.000 0.299 102 H C 1.918 177.192 175.328 -0.091 0.000 1.090 102 H CA 1.966 57.943 56.048 -0.118 0.000 1.332 102 H CB -0.257 29.456 29.762 -0.081 0.000 1.386 102 H HN 0.514 nan 8.280 nan 0.000 0.516 103 Y N 0.523 120.772 120.300 -0.085 0.000 2.128 103 Y HA -0.324 4.227 4.550 0.002 0.000 0.284 103 Y C 2.345 178.214 175.900 -0.051 0.000 1.154 103 Y CA 1.539 59.596 58.100 -0.072 0.000 1.149 103 Y CB -0.631 37.767 38.460 -0.104 0.000 0.976 103 Y HN 0.228 nan 8.280 nan 0.000 0.505 104 C N -0.513 118.828 119.300 0.069 0.000 2.446 104 C HA -0.130 4.332 4.460 0.002 0.000 0.277 104 C C 2.639 177.602 174.990 -0.045 0.000 1.275 104 C CA 0.517 59.559 59.018 0.039 0.000 1.727 104 C CB -1.451 26.339 27.740 0.083 0.000 2.010 104 C HN 0.575 nan 8.230 nan 0.000 0.486 105 L N 1.121 122.299 121.223 -0.075 0.000 2.012 105 L HA -0.128 4.214 4.340 0.002 0.000 0.210 105 L C 2.513 179.348 176.870 -0.058 0.000 1.073 105 L CA 1.760 56.568 54.840 -0.054 0.000 0.748 105 L CB -1.331 40.703 42.059 -0.042 0.000 0.891 105 L HN 0.444 nan 8.230 nan 0.000 0.431 106 E N -0.598 119.550 120.200 -0.086 0.000 2.204 106 E HA -0.199 4.152 4.350 0.002 0.000 0.195 106 E C 1.700 178.220 176.600 -0.134 0.000 0.990 106 E CA 0.846 57.179 56.400 -0.111 0.000 0.821 106 E CB 0.165 29.779 29.700 -0.144 0.000 0.750 106 E HN 0.400 nan 8.360 nan 0.000 0.477 107 R N -0.075 120.327 120.500 -0.164 0.000 2.397 107 R HA 0.130 4.471 4.340 0.002 0.000 0.241 107 R C -0.281 175.985 176.300 -0.057 0.000 0.914 107 R CA 0.127 56.146 56.100 -0.134 0.000 1.071 107 R CB 0.493 30.667 30.300 -0.209 0.000 1.116 107 R HN 0.106 nan 8.270 nan 0.000 0.524 108 E N 0.795 120.971 120.200 -0.040 0.000 2.360 108 E HA -0.227 4.124 4.350 0.002 0.000 0.238 108 E C -0.786 175.827 176.600 0.021 0.000 1.186 108 E CA 0.422 56.818 56.400 -0.006 0.000 0.719 108 E CB -1.206 28.489 29.700 -0.008 0.000 1.236 108 E HN 0.415 nan 8.360 nan 0.000 0.386 109 I N 0.768 121.362 120.570 0.041 0.000 2.331 109 I HA 0.227 4.398 4.170 0.002 0.000 0.292 109 I C -1.997 174.184 176.117 0.106 0.000 0.998 109 I CA -2.308 59.041 61.300 0.082 0.000 1.267 109 I CB 0.871 38.952 38.000 0.135 0.000 1.386 109 I HN -0.207 nan 8.210 nan 0.000 0.476 110 P HA -0.060 nan 4.420 nan 0.000 0.262 110 P C -0.967 176.412 177.300 0.131 0.000 1.182 110 P CA 0.290 63.437 63.100 0.077 0.000 0.761 110 P CB 0.188 31.893 31.700 0.008 0.000 0.795 111 F N 5.325 125.273 119.950 -0.003 0.000 2.434 111 F HA 0.460 4.988 4.527 0.002 0.000 0.355 111 F C -1.394 174.443 175.800 0.062 0.000 1.115 111 F CA -0.852 57.172 58.000 0.040 0.000 1.010 111 F CB 0.554 39.610 39.000 0.093 0.000 1.234 111 F HN 0.008 nan 8.300 nan 0.000 0.439 112 L N 8.347 129.331 121.223 -0.397 0.000 2.319 112 L HA 0.457 4.799 4.340 0.002 0.000 0.281 112 L C -0.772 175.905 176.870 -0.321 0.000 1.005 112 L CA -0.774 53.875 54.840 -0.318 0.000 0.828 112 L CB 0.933 42.874 42.059 -0.196 0.000 1.227 112 L HN 0.613 nan 8.230 nan 0.000 0.415 113 Y N 1.672 121.721 120.300 -0.419 0.000 2.659 113 Y HA 0.962 5.513 4.550 0.002 0.000 0.333 113 Y C -0.446 175.392 175.900 -0.104 0.000 1.064 113 Y CA -1.692 56.243 58.100 -0.274 0.000 1.141 113 Y CB 1.461 39.757 38.460 -0.274 0.000 1.316 113 Y HN 0.503 nan 8.280 nan 0.000 0.509 114 A N 1.640 124.506 122.820 0.077 0.000 2.260 114 A HA 0.617 4.938 4.320 0.002 0.000 0.314 114 A C -0.105 177.489 177.584 0.017 0.000 1.257 114 A CA -0.167 51.830 52.037 -0.067 0.000 0.871 114 A CB 0.726 19.823 19.000 0.162 0.000 1.166 114 A HN 0.870 nan 8.150 nan 0.000 0.522 115 S N 1.660 117.232 115.700 -0.214 0.000 2.561 115 S HA 0.848 5.319 4.470 0.002 0.000 0.282 115 S C 0.177 174.712 174.600 -0.108 0.000 1.123 115 S CA 0.172 58.329 58.200 -0.071 0.000 1.011 115 S CB 1.217 64.334 63.200 -0.139 0.000 1.244 115 S HN 1.510 nan 8.310 nan 0.000 0.503 116 S N -1.537 114.094 115.700 -0.115 0.000 2.543 116 S HA 0.601 5.072 4.470 0.002 0.000 0.274 116 S C 0.096 174.580 174.600 -0.194 0.000 1.149 116 S CA 0.035 58.190 58.200 -0.074 0.000 0.866 116 S CB 0.974 64.193 63.200 0.032 0.000 1.111 116 S HN 1.110 nan 8.310 nan 0.000 0.457 117 A N 2.442 125.107 122.820 -0.258 0.000 2.168 117 A HA 0.355 4.677 4.320 0.002 0.000 0.215 117 A C 1.986 179.489 177.584 -0.136 0.000 1.152 117 A CA 1.412 53.211 52.037 -0.395 0.000 0.716 117 A CB -0.861 17.547 19.000 -0.986 0.000 0.794 117 A HN 1.306 nan 8.150 nan 0.000 0.465 118 A N 0.085 122.870 122.820 -0.059 0.000 2.121 118 A HA -0.051 4.270 4.320 0.002 0.000 0.218 118 A C 2.251 179.810 177.584 -0.042 0.000 1.154 118 A CA 1.963 54.020 52.037 0.035 0.000 0.679 118 A CB -1.182 17.913 19.000 0.157 0.000 0.795 118 A HN 0.747 nan 8.150 nan 0.000 0.458 119 T N -3.864 110.582 114.554 -0.181 0.000 3.007 119 T HA -0.141 4.210 4.350 0.002 0.000 0.270 119 T C 1.370 175.932 174.700 -0.229 0.000 1.107 119 T CA 1.284 63.254 62.100 -0.216 0.000 1.118 119 T CB -0.667 68.042 68.868 -0.266 0.000 0.889 119 T HN 0.596 nan 8.240 nan 0.000 0.506 120 Y N 1.755 122.087 120.300 0.054 0.000 2.490 120 Y HA 0.372 4.923 4.550 0.002 0.000 0.281 120 Y C 2.190 178.116 175.900 0.045 0.000 1.174 120 Y CA -0.386 57.750 58.100 0.060 0.000 1.295 120 Y CB -0.415 38.142 38.460 0.163 0.000 1.062 120 Y HN 0.495 nan 8.280 nan 0.000 0.522 121 G N 1.064 109.955 108.800 0.152 0.000 2.652 121 G HA2 -0.386 3.575 3.960 0.002 0.000 0.318 121 G HA3 -0.386 3.575 3.960 0.002 0.000 0.318 121 G C 1.190 176.194 174.900 0.173 0.000 1.295 121 G CA 0.105 45.282 45.100 0.130 0.000 0.999 121 G HN 0.544 nan 8.290 nan 0.000 0.548 122 G N 0.280 109.160 108.800 0.134 0.000 3.379 122 G HA2 0.396 4.357 3.960 0.002 0.000 0.253 122 G HA3 0.396 4.357 3.960 0.002 0.000 0.253 122 G C 0.740 175.723 174.900 0.138 0.000 1.262 122 G CA 0.933 46.119 45.100 0.144 0.000 0.959 122 G HN 0.766 nan 8.290 nan 0.000 0.524 123 R N -0.709 119.861 120.500 0.116 0.000 2.734 123 R HA 0.207 4.548 4.340 0.002 0.000 0.266 123 R C 0.938 177.301 176.300 0.106 0.000 1.044 123 R CA 0.582 56.663 56.100 -0.030 0.000 1.128 123 R CB 0.510 30.601 30.300 -0.349 0.000 1.010 123 R HN 0.012 nan 8.270 nan 0.000 0.461 124 T N 0.544 115.126 114.554 0.047 0.000 2.969 124 T HA 0.148 4.499 4.350 0.002 0.000 0.250 124 T C -0.599 174.277 174.700 0.293 0.000 1.021 124 T CA 0.722 62.955 62.100 0.221 0.000 1.003 124 T CB 0.125 69.035 68.868 0.069 0.000 1.040 124 T HN 0.780 nan 8.240 nan 0.000 0.492 125 S N -0.357 115.372 115.700 0.048 0.000 2.636 125 S HA 0.480 4.951 4.470 0.002 0.000 0.268 125 S C -1.538 172.991 174.600 -0.118 0.000 1.159 125 S CA -0.648 57.640 58.200 0.145 0.000 0.815 125 S CB 1.115 64.364 63.200 0.082 0.000 1.130 125 S HN 0.093 nan 8.310 nan 0.000 0.471 126 D N -0.418 119.991 120.400 0.016 0.000 2.716 126 D HA -0.117 4.524 4.640 0.002 0.000 0.239 126 D C -1.179 174.904 176.300 -0.362 0.000 1.125 126 D CA 0.715 54.636 54.000 -0.133 0.000 0.681 126 D CB -1.795 38.969 40.800 -0.060 0.000 1.070 126 D HN 0.462 nan 8.370 nan 0.000 0.432 127 F N 0.722 120.477 119.950 -0.325 0.000 2.600 127 F HA 0.288 4.816 4.527 0.002 0.000 0.345 127 F C 1.052 176.563 175.800 -0.481 0.000 1.271 127 F CA -0.055 57.554 58.000 -0.652 0.000 1.138 127 F CB -0.078 38.599 39.000 -0.538 0.000 1.449 127 F HN 0.012 nan 8.300 nan 0.000 0.645 128 I N 1.617 121.932 120.570 -0.425 0.000 2.474 128 I HA 0.238 4.409 4.170 0.002 0.000 0.294 128 I C 0.079 176.257 176.117 0.101 0.000 1.005 128 I CA -1.045 60.090 61.300 -0.275 0.000 1.113 128 I CB 1.706 39.266 38.000 -0.732 0.000 1.289 128 I HN 0.213 nan 8.210 nan 0.000 0.436 129 E N 3.709 124.018 120.200 0.182 0.000 2.443 129 E HA 0.158 4.510 4.350 0.002 0.000 0.310 129 E C -0.584 176.128 176.600 0.187 0.000 1.202 129 E CA 0.102 56.624 56.400 0.205 0.000 1.301 129 E CB -0.039 29.709 29.700 0.081 0.000 1.104 129 E HN 0.365 nan 8.360 nan 0.000 0.487 130 S N 0.339 116.237 115.700 0.331 0.000 2.541 130 S HA 0.240 4.711 4.470 0.002 0.000 0.271 130 S C 0.540 175.334 174.600 0.323 0.000 1.133 130 S CA -0.869 57.523 58.200 0.321 0.000 0.876 130 S CB 1.194 64.654 63.200 0.433 0.000 1.105 130 S HN 0.381 nan 8.310 nan 0.000 0.470 131 R N 1.663 122.282 120.500 0.198 0.000 2.170 131 R HA -0.120 4.221 4.340 0.002 0.000 0.242 131 R C 0.756 177.112 176.300 0.094 0.000 1.145 131 R CA 2.069 58.287 56.100 0.197 0.000 0.984 131 R CB -0.364 30.045 30.300 0.181 0.000 0.869 131 R HN 0.721 nan 8.270 nan 0.000 0.455 132 E N -1.267 118.911 120.200 -0.037 0.000 2.338 132 E HA -0.148 4.204 4.350 0.002 0.000 0.197 132 E C 0.991 177.389 176.600 -0.337 0.000 1.007 132 E CA 1.028 57.280 56.400 -0.246 0.000 0.849 132 E CB -0.146 29.294 29.700 -0.433 0.000 0.774 132 E HN 0.510 nan 8.360 nan 0.000 0.506 133 Y N 0.633 120.983 120.300 0.083 0.000 2.462 133 Y HA 0.229 4.780 4.550 0.002 0.000 0.261 133 Y C 0.093 176.091 175.900 0.162 0.000 1.146 133 Y CA -0.217 57.945 58.100 0.103 0.000 1.283 133 Y CB 0.423 38.973 38.460 0.150 0.000 1.090 133 Y HN -0.101 nan 8.280 nan 0.000 0.526 134 E N 1.414 121.723 120.200 0.181 0.000 2.175 134 E HA 0.390 4.741 4.350 0.002 0.000 0.278 134 E C -0.418 176.066 176.600 -0.194 0.000 0.969 134 E CA -0.618 55.789 56.400 0.011 0.000 0.796 134 E CB 1.325 31.031 29.700 0.009 0.000 1.104 134 E HN -0.060 nan 8.360 nan 0.000 0.395 135 K N 3.720 124.013 120.400 -0.177 0.000 2.956 135 K HA 0.159 4.481 4.320 0.002 0.000 0.239 135 K C -2.780 173.757 176.600 -0.105 0.000 1.253 135 K CA -1.450 54.720 56.287 -0.196 0.000 0.963 135 K CB 0.919 33.359 32.500 -0.100 0.000 1.297 135 K HN 0.347 nan 8.250 nan 0.000 0.566 136 P HA -0.016 nan 4.420 nan 0.000 0.268 136 P C 0.411 177.740 177.300 0.047 0.000 1.208 136 P CA -0.059 63.034 63.100 -0.012 0.000 0.777 136 P CB 0.893 32.598 31.700 0.009 0.000 0.875 137 L N 0.376 121.656 121.223 0.094 0.000 2.585 137 L HA 0.145 4.486 4.340 0.002 0.000 0.226 137 L C 1.196 178.203 176.870 0.228 0.000 1.113 137 L CA 0.311 55.237 54.840 0.144 0.000 0.876 137 L CB -0.439 41.710 42.059 0.151 0.000 1.072 137 L HN 0.541 nan 8.230 nan 0.000 0.468 138 N N -2.154 116.641 118.700 0.158 0.000 2.732 138 N HA 0.191 4.933 4.740 0.002 0.000 0.259 138 N C 0.541 176.011 175.510 -0.067 0.000 1.402 138 N CA -0.583 52.482 53.050 0.025 0.000 0.829 138 N CB 2.108 40.465 38.487 -0.218 0.000 1.495 138 N HN -0.264 nan 8.380 nan 0.000 0.511 139 V N -1.264 118.478 119.914 -0.287 0.000 2.490 139 V HA -0.252 3.870 4.120 0.002 0.000 0.250 139 V C 2.215 178.308 176.094 -0.002 0.000 1.061 139 V CA 1.383 63.657 62.300 -0.042 0.000 1.064 139 V CB -1.418 30.387 31.823 -0.030 0.000 0.670 139 V HN 0.751 nan 8.190 nan 0.000 0.461 140 Y N 3.005 123.195 120.300 -0.184 0.000 2.070 140 Y HA -0.080 4.471 4.550 0.002 0.000 0.280 140 Y C 2.483 178.376 175.900 -0.013 0.000 1.148 140 Y CA 1.785 59.827 58.100 -0.096 0.000 1.125 140 Y CB -1.092 37.288 38.460 -0.134 0.000 0.975 140 Y HN 0.185 nan 8.280 nan 0.000 0.492 141 G N -1.182 107.464 108.800 -0.258 0.000 2.442 141 G HA2 -0.364 3.597 3.960 0.002 0.000 0.219 141 G HA3 -0.364 3.597 3.960 0.002 0.000 0.219 141 G C 1.601 176.434 174.900 -0.111 0.000 1.141 141 G CA 1.056 46.000 45.100 -0.260 0.000 0.763 141 G HN 0.590 nan 8.290 nan 0.000 0.554 142 Y N 2.668 122.908 120.300 -0.101 0.000 2.200 142 Y HA -0.184 4.367 4.550 0.002 0.000 0.290 142 Y C 3.141 179.040 175.900 -0.001 0.000 1.137 142 Y CA 1.695 59.802 58.100 0.012 0.000 1.163 142 Y CB -0.304 38.163 38.460 0.011 0.000 0.988 142 Y HN 0.313 nan 8.280 nan 0.000 0.518 143 S N -0.426 115.209 115.700 -0.109 0.000 2.399 143 S HA -0.162 4.309 4.470 0.002 0.000 0.231 143 S C 1.926 176.450 174.600 -0.127 0.000 1.022 143 S CA 1.048 59.163 58.200 -0.142 0.000 0.983 143 S CB -0.289 62.887 63.200 -0.039 0.000 0.803 143 S HN 0.300 nan 8.310 nan 0.000 0.480 144 K N 0.894 121.172 120.400 -0.203 0.000 2.031 144 K HA 0.119 4.441 4.320 0.002 0.000 0.205 144 K C 1.790 178.356 176.600 -0.056 0.000 1.049 144 K CA 1.008 57.218 56.287 -0.127 0.000 0.939 144 K CB -0.960 31.366 32.500 -0.290 0.000 0.717 144 K HN 0.514 nan 8.250 nan 0.000 0.438 145 F N 2.141 121.949 119.950 -0.237 0.000 2.065 145 F HA -0.243 4.285 4.527 0.002 0.000 0.298 145 F C 2.067 177.735 175.800 -0.220 0.000 1.112 145 F CA 1.234 59.099 58.000 -0.225 0.000 1.212 145 F CB -0.605 38.251 39.000 -0.239 0.000 0.975 145 F HN -0.068 nan 8.300 nan 0.000 0.476 146 L N -0.522 120.272 121.223 -0.715 0.000 2.131 146 L HA -0.167 4.174 4.340 0.002 0.000 0.210 146 L C 2.183 178.940 176.870 -0.187 0.000 1.092 146 L CA 1.596 55.990 54.840 -0.743 0.000 0.759 146 L CB -1.212 40.278 42.059 -0.949 0.000 0.903 146 L HN 0.311 nan 8.230 nan 0.000 0.435 147 F N 0.035 119.947 119.950 -0.062 0.000 2.259 147 F HA -0.157 4.371 4.527 0.002 0.000 0.298 147 F C 2.141 177.905 175.800 -0.060 0.000 1.088 147 F CA 1.395 59.426 58.000 0.051 0.000 1.358 147 F CB -0.291 38.682 39.000 -0.044 0.000 1.040 147 F HN 0.171 nan 8.300 nan 0.000 0.505 148 D N 0.243 120.507 120.400 -0.227 0.000 2.144 148 D HA -0.149 4.492 4.640 0.002 0.000 0.199 148 D C 2.156 178.260 176.300 -0.327 0.000 0.984 148 D CA 1.089 54.940 54.000 -0.247 0.000 0.834 148 D CB -0.237 40.474 40.800 -0.149 0.000 0.955 148 D HN 0.356 nan 8.370 nan 0.000 0.465 149 E N -0.220 119.726 120.200 -0.424 0.000 2.106 149 E HA -0.165 4.186 4.350 0.002 0.000 0.192 149 E C 1.991 178.452 176.600 -0.232 0.000 0.984 149 E CA 0.423 56.607 56.400 -0.359 0.000 0.806 149 E CB -0.264 29.131 29.700 -0.509 0.000 0.750 149 E HN 0.443 nan 8.360 nan 0.000 0.458 150 Y N 1.002 121.101 120.300 -0.335 0.000 2.242 150 Y HA -0.170 4.381 4.550 0.002 0.000 0.291 150 Y C 2.252 177.914 175.900 -0.397 0.000 1.137 150 Y CA 0.928 58.854 58.100 -0.291 0.000 1.181 150 Y CB -0.055 38.261 38.460 -0.240 0.000 0.989 150 Y HN -0.208 nan 8.280 nan 0.000 0.527 151 V N 0.711 120.346 119.914 -0.465 0.000 2.427 151 V HA -0.279 3.842 4.120 0.002 0.000 0.248 151 V C 2.299 178.216 176.094 -0.295 0.000 1.051 151 V CA 2.063 64.101 62.300 -0.438 0.000 1.048 151 V CB -0.482 31.079 31.823 -0.437 0.000 0.666 151 V HN 0.351 nan 8.190 nan 0.000 0.456 152 R N -0.369 119.976 120.500 -0.258 0.000 2.120 152 R HA -0.167 4.174 4.340 0.002 0.000 0.234 152 R C 2.316 178.501 176.300 -0.190 0.000 1.123 152 R CA 1.342 57.328 56.100 -0.191 0.000 0.975 152 R CB -0.243 29.963 30.300 -0.157 0.000 0.866 152 R HN 0.634 nan 8.270 nan 0.000 0.446 153 Q N 0.040 119.689 119.800 -0.252 0.000 2.123 153 Q HA -0.040 4.302 4.340 0.002 0.000 0.199 153 Q C 2.035 177.885 176.000 -0.251 0.000 0.966 153 Q CA 0.831 56.486 55.803 -0.246 0.000 0.845 153 Q CB 0.147 28.694 28.738 -0.317 0.000 0.907 153 Q HN 0.273 nan 8.270 nan 0.000 0.439 154 I N 0.670 121.048 120.570 -0.320 0.000 2.439 154 I HA -0.187 3.984 4.170 0.002 0.000 0.251 154 I C 2.216 178.239 176.117 -0.157 0.000 1.139 154 I CA 0.955 62.101 61.300 -0.257 0.000 1.438 154 I CB -0.786 37.027 38.000 -0.312 0.000 1.085 154 I HN 0.273 nan 8.210 nan 0.000 0.427 155 L N 1.091 122.228 121.223 -0.144 0.000 1.997 155 L HA -0.220 4.122 4.340 0.002 0.000 0.216 155 L C 0.019 176.851 176.870 -0.063 0.000 1.074 155 L CA 2.086 56.873 54.840 -0.089 0.000 0.763 155 L CB -2.108 39.899 42.059 -0.087 0.000 0.890 155 L HN 0.165 nan 8.230 nan 0.000 0.434 156 P HA -0.210 nan 4.420 nan 0.000 0.218 156 P C 0.385 177.662 177.300 -0.039 0.000 1.152 156 P CA 1.532 64.604 63.100 -0.047 0.000 0.857 156 P CB 0.003 31.671 31.700 -0.053 0.000 0.787 157 E N -2.085 118.086 120.200 -0.048 0.000 2.685 157 E HA 0.441 4.792 4.350 0.002 0.000 0.208 157 E C 0.023 176.603 176.600 -0.034 0.000 0.996 157 E CA -0.455 55.922 56.400 -0.038 0.000 1.054 157 E CB -0.391 29.284 29.700 -0.040 0.000 1.075 157 E HN 0.041 nan 8.360 nan 0.000 0.460 158 A N 1.151 123.951 122.820 -0.033 0.000 2.354 158 A HA 0.369 4.691 4.320 0.002 0.000 0.269 158 A C 0.394 177.972 177.584 -0.010 0.000 1.109 158 A CA -0.645 51.377 52.037 -0.025 0.000 0.800 158 A CB 0.294 19.279 19.000 -0.025 0.000 1.045 158 A HN 0.154 nan 8.150 nan 0.000 0.489 159 N N 0.430 119.125 118.700 -0.008 0.000 2.230 159 N HA 0.098 4.839 4.740 0.002 0.000 0.202 159 N C -0.386 175.128 175.510 0.008 0.000 1.119 159 N CA 0.699 53.748 53.050 -0.002 0.000 0.851 159 N CB 0.316 38.798 38.487 -0.008 0.000 0.990 159 N HN 0.700 nan 8.380 nan 0.000 0.497 160 S N -1.200 114.510 115.700 0.016 0.000 2.638 160 S HA 0.256 4.727 4.470 0.002 0.000 0.274 160 S C -0.654 173.978 174.600 0.053 0.000 1.157 160 S CA -0.938 57.282 58.200 0.032 0.000 0.826 160 S CB 2.279 65.498 63.200 0.031 0.000 1.139 160 S HN 0.082 nan 8.310 nan 0.000 0.474 161 Q N 0.311 120.153 119.800 0.070 0.000 2.330 161 Q HA 0.406 4.747 4.340 0.002 0.000 0.279 161 Q C -1.276 174.803 176.000 0.133 0.000 1.024 161 Q CA 0.296 56.156 55.803 0.095 0.000 0.900 161 Q CB 0.188 28.982 28.738 0.093 0.000 1.221 161 Q HN 0.660 nan 8.270 nan 0.000 0.396 162 I N 4.491 125.140 120.570 0.132 0.000 2.500 162 I HA 0.339 4.510 4.170 0.002 0.000 0.286 162 I C -1.246 174.916 176.117 0.076 0.000 1.063 162 I CA -0.858 60.559 61.300 0.195 0.000 1.062 162 I CB 2.048 40.154 38.000 0.177 0.000 1.223 162 I HN 0.342 nan 8.210 nan 0.000 0.435 163 V N 4.143 124.027 119.914 -0.050 0.000 2.686 163 V HA 0.796 4.917 4.120 0.002 0.000 0.306 163 V C 0.127 175.667 176.094 -0.922 0.000 1.065 163 V CA -0.564 61.483 62.300 -0.421 0.000 0.894 163 V CB 1.993 33.498 31.823 -0.530 0.000 1.004 163 V HN 0.849 nan 8.190 nan 0.000 0.424 164 G N 2.442 110.526 108.800 -1.195 0.000 2.513 164 G HA2 0.748 4.709 3.960 0.002 0.000 0.317 164 G HA3 0.748 4.709 3.960 0.002 0.000 0.317 164 G C -1.442 172.728 174.900 -1.217 0.000 1.277 164 G CA -0.458 43.605 45.100 -1.728 0.000 0.955 164 G HN 0.430 nan 8.290 nan 0.000 0.484 165 F N 1.418 120.935 119.950 -0.722 0.000 2.402 165 F HA 0.432 4.960 4.527 0.002 0.000 0.355 165 F C 1.015 176.404 175.800 -0.686 0.000 1.123 165 F CA -0.967 56.673 58.000 -0.599 0.000 1.021 165 F CB 2.053 40.682 39.000 -0.619 0.000 1.160 165 F HN 0.076 nan 8.300 nan 0.000 0.451 166 R N 4.378 124.782 120.500 -0.160 0.000 2.612 166 R HA 0.149 4.490 4.340 0.002 0.000 0.273 166 R C -0.972 175.353 176.300 0.042 0.000 1.376 166 R CA -0.286 55.751 56.100 -0.105 0.000 1.171 166 R CB -0.130 30.194 30.300 0.041 0.000 1.151 166 R HN 0.672 nan 8.270 nan 0.000 0.560 167 Y N 1.810 122.160 120.300 0.084 0.000 2.511 167 Y HA -0.046 4.506 4.550 0.002 0.000 0.332 167 Y C 1.029 176.956 175.900 0.044 0.000 1.177 167 Y CA -0.349 57.808 58.100 0.095 0.000 1.422 167 Y CB 0.402 38.878 38.460 0.027 0.000 1.271 167 Y HN 0.313 nan 8.280 nan 0.000 0.550 168 F N 0.279 120.297 119.950 0.113 0.000 2.465 168 F HA 0.147 4.675 4.527 0.002 0.000 0.200 168 F C 0.895 176.698 175.800 0.006 0.000 0.882 168 F CA -0.749 57.253 58.000 0.003 0.000 1.036 168 F CB -0.036 38.883 39.000 -0.134 0.000 2.209 168 F HN 0.383 nan 8.300 nan 0.000 0.669 169 N N 1.120 119.895 118.700 0.124 0.000 2.605 169 N HA 0.171 4.912 4.740 0.002 0.000 0.258 169 N C -1.195 174.459 175.510 0.240 0.000 1.156 169 N CA -0.064 53.043 53.050 0.095 0.000 1.008 169 N CB 0.379 38.776 38.487 -0.151 0.000 1.354 169 N HN -0.000 nan 8.380 nan 0.000 0.509 170 V N 3.622 123.653 119.914 0.194 0.000 2.614 170 V HA 0.180 4.302 4.120 0.002 0.000 0.291 170 V C -0.124 176.163 176.094 0.320 0.000 1.049 170 V CA -0.131 62.257 62.300 0.146 0.000 1.038 170 V CB -0.186 31.589 31.823 -0.080 0.000 0.980 170 V HN 0.435 nan 8.190 nan 0.000 0.481 171 Y N 1.757 122.135 120.300 0.130 0.000 2.562 171 Y HA 0.973 5.525 4.550 0.002 0.000 0.345 171 Y C -0.040 175.715 175.900 -0.241 0.000 1.045 171 Y CA -0.349 57.764 58.100 0.021 0.000 1.028 171 Y CB 2.019 40.522 38.460 0.072 0.000 1.297 171 Y HN 1.059 nan 8.280 nan 0.000 0.463 172 G N 0.959 109.308 108.800 -0.752 0.000 2.369 172 G HA2 0.258 4.219 3.960 0.002 0.000 0.295 172 G HA3 0.258 4.219 3.960 0.002 0.000 0.295 172 G C -3.490 170.855 174.900 -0.924 0.000 1.298 172 G CA -1.297 42.994 45.100 -1.348 0.000 0.940 172 G HN 0.538 nan 8.290 nan 0.000 0.536 173 P HA 0.311 nan 4.420 nan 0.000 0.266 173 P C 0.333 177.435 177.300 -0.330 0.000 1.193 173 P CA 0.701 63.274 63.100 -0.878 0.000 0.770 173 P CB 0.156 30.858 31.700 -1.663 0.000 0.836 174 R N 0.266 120.683 120.500 -0.137 0.000 3.762 174 R HA -0.183 4.158 4.340 0.002 0.000 0.328 174 R C 0.446 176.782 176.300 0.060 0.000 1.164 174 R CA 1.102 57.253 56.100 0.085 0.000 0.861 174 R CB -2.404 27.941 30.300 0.075 0.000 1.408 174 R HN 0.693 nan 8.270 nan 0.000 0.502 175 E N -1.119 118.837 120.200 -0.406 0.000 2.583 175 E HA 0.156 4.507 4.350 0.002 0.000 0.213 175 E C 1.530 177.538 176.600 -0.988 0.000 0.989 175 E CA 0.278 56.094 56.400 -0.973 0.000 0.991 175 E CB 0.635 29.292 29.700 -1.739 0.000 1.040 175 E HN 0.279 nan 8.360 nan 0.000 0.481 176 G N 2.319 110.725 108.800 -0.657 0.000 2.450 176 G HA2 -0.333 3.628 3.960 0.002 0.000 0.220 176 G HA3 -0.333 3.628 3.960 0.002 0.000 0.220 176 G C 1.554 176.237 174.900 -0.362 0.000 1.130 176 G CA 1.298 45.999 45.100 -0.665 0.000 0.760 176 G HN 0.578 nan 8.290 nan 0.000 0.557 177 H N 0.494 119.441 119.070 -0.205 0.000 2.524 177 H HA 0.126 4.683 4.556 0.002 0.000 0.282 177 H C 1.750 177.014 175.328 -0.106 0.000 1.016 177 H CA 1.101 57.087 56.048 -0.103 0.000 1.270 177 H CB -0.254 29.468 29.762 -0.068 0.000 1.394 177 H HN 0.313 nan 8.280 nan 0.000 0.568 178 K N 1.111 121.083 120.400 -0.712 0.000 2.515 178 K HA 0.015 4.336 4.320 0.002 0.000 0.196 178 K C 1.450 177.949 176.600 -0.167 0.000 1.038 178 K CA 0.414 56.439 56.287 -0.438 0.000 0.967 178 K CB 0.048 32.209 32.500 -0.564 0.000 0.780 178 K HN 0.503 nan 8.250 nan 0.000 0.483 179 G N 1.582 110.326 108.800 -0.093 0.000 2.660 179 G HA2 -0.474 3.487 3.960 0.002 0.000 0.321 179 G HA3 -0.474 3.487 3.960 0.002 0.000 0.321 179 G C 1.078 176.085 174.900 0.178 0.000 1.246 179 G CA 1.241 46.380 45.100 0.064 0.000 1.000 179 G HN 0.378 nan 8.290 nan 0.000 0.550 180 S N -0.051 115.719 115.700 0.116 0.000 2.419 180 S HA 0.024 4.496 4.470 0.002 0.000 0.233 180 S C 2.317 177.042 174.600 0.209 0.000 1.016 180 S CA 2.223 60.498 58.200 0.124 0.000 0.974 180 S CB -0.203 63.018 63.200 0.034 0.000 0.786 180 S HN 0.547 nan 8.310 nan 0.000 0.492 181 M N 1.480 121.134 119.600 0.090 0.000 2.618 181 M HA 0.279 4.760 4.480 0.002 0.000 0.240 181 M C 1.137 177.410 176.300 -0.045 0.000 1.123 181 M CA 0.211 55.528 55.300 0.027 0.000 1.060 181 M CB -0.704 31.869 32.600 -0.045 0.000 1.535 181 M HN 0.445 nan 8.290 nan 0.000 0.507 182 A N 1.260 124.026 122.820 -0.089 0.000 2.346 182 A HA 0.310 4.631 4.320 0.002 0.000 0.252 182 A C 0.776 178.174 177.584 -0.310 0.000 1.089 182 A CA -0.338 51.499 52.037 -0.333 0.000 0.797 182 A CB 0.173 18.885 19.000 -0.481 0.000 1.047 182 A HN 0.489 nan 8.150 nan 0.000 0.494 183 S N 0.271 115.836 115.700 -0.224 0.000 2.573 183 S HA 0.142 4.613 4.470 0.002 0.000 0.277 183 S C 1.077 175.598 174.600 -0.132 0.000 1.346 183 S CA -0.081 58.102 58.200 -0.029 0.000 1.034 183 S CB 0.629 63.921 63.200 0.153 0.000 0.879 183 S HN 0.815 nan 8.310 nan 0.000 0.528 184 V N 2.644 122.613 119.914 0.091 0.000 2.392 184 V HA -0.195 3.926 4.120 0.002 0.000 0.249 184 V C 2.950 179.089 176.094 0.074 0.000 1.059 184 V CA 2.315 64.718 62.300 0.172 0.000 1.051 184 V CB -1.834 30.207 31.823 0.363 0.000 0.658 184 V HN 1.038 nan 8.190 nan 0.000 0.455 185 A N -0.435 122.400 122.820 0.026 0.000 1.908 185 A HA -0.269 4.052 4.320 0.002 0.000 0.218 185 A C 2.109 179.714 177.584 0.036 0.000 1.181 185 A CA 2.157 54.204 52.037 0.016 0.000 0.627 185 A CB -0.731 18.303 19.000 0.056 0.000 0.818 185 A HN 0.536 nan 8.150 nan 0.000 0.445 186 F N 0.494 120.435 119.950 -0.015 0.000 2.102 186 F HA -0.221 4.307 4.527 0.002 0.000 0.298 186 F C 2.474 178.246 175.800 -0.046 0.000 1.105 186 F CA 2.245 60.203 58.000 -0.069 0.000 1.239 186 F CB -0.397 38.557 39.000 -0.076 0.000 0.991 186 F HN 0.369 nan 8.300 nan 0.000 0.474 187 H N 0.655 119.759 119.070 0.055 0.000 2.319 187 H HA -0.154 4.403 4.556 0.002 0.000 0.299 187 H C 2.484 177.738 175.328 -0.123 0.000 1.092 187 H CA 2.044 58.069 56.048 -0.038 0.000 1.302 187 H CB -1.072 28.728 29.762 0.063 0.000 1.373 187 H HN 0.321 nan 8.280 nan 0.000 0.497 188 L N 0.285 121.534 121.223 0.044 0.000 2.042 188 L HA -0.213 4.128 4.340 0.002 0.000 0.210 188 L C 2.385 179.192 176.870 -0.105 0.000 1.076 188 L CA 1.626 56.452 54.840 -0.024 0.000 0.749 188 L CB -0.523 41.524 42.059 -0.021 0.000 0.893 188 L HN 0.258 nan 8.230 nan 0.000 0.432 189 N N -0.276 118.312 118.700 -0.187 0.000 2.120 189 N HA -0.189 4.553 4.740 0.002 0.000 0.188 189 N C 1.846 177.201 175.510 -0.258 0.000 1.024 189 N CA 1.996 54.900 53.050 -0.243 0.000 0.852 189 N CB -0.008 38.275 38.487 -0.341 0.000 1.003 189 N HN 0.400 nan 8.380 nan 0.000 0.424 190 T N -1.854 112.497 114.554 -0.338 0.000 2.708 190 T HA -0.163 4.188 4.350 0.002 0.000 0.266 190 T C 1.812 176.425 174.700 -0.145 0.000 1.037 190 T CA 1.234 63.173 62.100 -0.269 0.000 1.146 190 T CB -0.691 68.008 68.868 -0.281 0.000 0.865 190 T HN 0.278 nan 8.240 nan 0.000 0.435 191 Q N 0.797 120.532 119.800 -0.108 0.000 1.975 191 Q HA -0.048 4.294 4.340 0.002 0.000 0.205 191 Q C 2.391 178.350 176.000 -0.069 0.000 0.990 191 Q CA 1.514 57.275 55.803 -0.070 0.000 0.845 191 Q CB -0.564 28.144 28.738 -0.049 0.000 0.913 191 Q HN 0.313 nan 8.270 nan 0.000 0.420 192 L N 1.315 122.494 121.223 -0.074 0.000 2.137 192 L HA -0.230 4.111 4.340 0.002 0.000 0.213 192 L C 1.766 178.595 176.870 -0.068 0.000 1.085 192 L CA 1.532 56.332 54.840 -0.065 0.000 0.760 192 L CB -0.694 41.324 42.059 -0.070 0.000 0.893 192 L HN 0.257 nan 8.230 nan 0.000 0.434 193 N N -0.804 117.845 118.700 -0.085 0.000 2.512 193 N HA -0.036 4.706 4.740 0.002 0.000 0.183 193 N C 0.531 176.004 175.510 -0.062 0.000 1.073 193 N CA 0.318 53.320 53.050 -0.079 0.000 0.911 193 N CB -0.203 38.223 38.487 -0.101 0.000 0.964 193 N HN 0.410 nan 8.380 nan 0.000 0.447 209 R N 0.319 120.571 120.500 -0.412 0.000 2.766 209 R HA 0.248 4.589 4.340 0.002 0.000 0.270 209 R C -1.731 174.085 176.300 -0.807 0.000 1.035 209 R CA -0.788 54.882 56.100 -0.717 0.000 0.911 209 R CB 0.901 30.633 30.300 -0.947 0.000 1.243 209 R HN 0.490 nan 8.270 nan 0.000 0.460 210 D N 1.381 121.377 120.400 -0.674 0.000 2.494 210 D HA 0.188 4.829 4.640 0.002 0.000 0.217 210 D C -0.913 175.157 176.300 -0.383 0.000 1.153 210 D CA -0.129 53.572 54.000 -0.499 0.000 0.954 210 D CB -0.102 40.340 40.800 -0.598 0.000 1.034 210 D HN 0.229 nan 8.370 nan 0.000 0.518 211 F N 2.443 122.338 119.950 -0.092 0.000 2.445 211 F HA 0.200 4.729 4.527 0.002 0.000 0.359 211 F C 0.619 176.533 175.800 0.189 0.000 1.101 211 F CA -0.603 57.438 58.000 0.068 0.000 1.177 211 F CB 0.885 39.860 39.000 -0.041 0.000 1.110 211 F HN -0.014 nan 8.300 nan 0.000 0.522 212 V N 2.683 122.790 119.914 0.321 0.000 2.581 212 V HA 0.304 4.425 4.120 0.002 0.000 0.303 212 V C -0.700 175.348 176.094 -0.078 0.000 1.041 212 V CA -1.323 61.056 62.300 0.130 0.000 0.907 212 V CB 1.299 33.111 31.823 -0.019 0.000 0.994 212 V HN 0.534 nan 8.190 nan 0.000 0.442 213 Y N 3.143 123.249 120.300 -0.322 0.000 2.359 213 Y HA 0.338 4.889 4.550 0.002 0.000 0.330 213 Y C 1.350 176.971 175.900 -0.465 0.000 1.143 213 Y CA -0.165 57.526 58.100 -0.680 0.000 1.318 213 Y CB 1.616 39.829 38.460 -0.411 0.000 1.234 213 Y HN 0.559 nan 8.280 nan 0.000 0.522 214 V N 3.524 122.786 119.914 -1.088 0.000 2.380 214 V HA -0.246 3.875 4.120 0.002 0.000 0.251 214 V C 2.143 177.805 176.094 -0.719 0.000 1.063 214 V CA 2.137 63.886 62.300 -0.918 0.000 1.055 214 V CB -1.710 29.493 31.823 -1.033 0.000 0.657 214 V HN 0.996 nan 8.190 nan 0.000 0.455 215 G N 0.255 108.582 108.800 -0.788 0.000 2.469 215 G HA2 -0.271 3.690 3.960 0.002 0.000 0.219 215 G HA3 -0.271 3.690 3.960 0.002 0.000 0.219 215 G C 1.224 176.029 174.900 -0.160 0.000 1.150 215 G CA 1.192 46.107 45.100 -0.309 0.000 0.763 215 G HN 0.544 nan 8.290 nan 0.000 0.561 216 D N 0.025 120.384 120.400 -0.068 0.000 2.144 216 D HA -0.054 4.588 4.640 0.002 0.000 0.200 216 D C 2.776 179.027 176.300 -0.081 0.000 0.978 216 D CA 0.499 54.495 54.000 -0.007 0.000 0.833 216 D CB -0.391 40.523 40.800 0.191 0.000 0.961 216 D HN 0.197 nan 8.370 nan 0.000 0.470 217 V N 1.517 121.314 119.914 -0.195 0.000 2.287 217 V HA -0.253 3.868 4.120 0.002 0.000 0.248 217 V C 2.533 178.425 176.094 -0.337 0.000 1.053 217 V CA 1.896 64.018 62.300 -0.297 0.000 1.027 217 V CB -0.761 30.754 31.823 -0.515 0.000 0.646 217 V HN 0.187 nan 8.190 nan 0.000 0.447 218 A N -0.328 122.284 122.820 -0.347 0.000 1.933 218 A HA -0.239 4.082 4.320 0.002 0.000 0.218 218 A C 1.990 179.452 177.584 -0.204 0.000 1.175 218 A CA 1.962 53.810 52.037 -0.313 0.000 0.628 218 A CB -0.596 18.211 19.000 -0.322 0.000 0.814 218 A HN 0.541 nan 8.150 nan 0.000 0.444 219 D N -0.211 120.105 120.400 -0.140 0.000 2.097 219 D HA -0.108 4.533 4.640 0.002 0.000 0.195 219 D C 2.091 178.402 176.300 0.018 0.000 0.989 219 D CA 1.462 55.445 54.000 -0.028 0.000 0.827 219 D CB -0.497 40.305 40.800 0.004 0.000 0.966 219 D HN 0.199 nan 8.370 nan 0.000 0.456 220 V N 1.648 121.464 119.914 -0.163 0.000 2.332 220 V HA -0.235 3.886 4.120 0.002 0.000 0.248 220 V C 2.237 178.312 176.094 -0.032 0.000 1.055 220 V CA 1.421 63.536 62.300 -0.308 0.000 1.038 220 V CB -0.464 31.039 31.823 -0.533 0.000 0.651 220 V HN 0.232 nan 8.190 nan 0.000 0.450 221 N N 0.162 118.733 118.700 -0.215 0.000 2.043 221 N HA -0.147 4.594 4.740 0.002 0.000 0.193 221 N C 1.829 177.548 175.510 0.348 0.000 1.037 221 N CA 1.650 54.701 53.050 0.002 0.000 0.851 221 N CB -0.244 38.183 38.487 -0.099 0.000 1.027 221 N HN 0.391 nan 8.380 nan 0.000 0.422 222 L N -0.973 120.362 121.223 0.186 0.000 2.093 222 L HA -0.143 4.198 4.340 0.002 0.000 0.208 222 L C 2.338 179.370 176.870 0.269 0.000 1.085 222 L CA 0.790 55.766 54.840 0.226 0.000 0.755 222 L CB -0.514 41.598 42.059 0.089 0.000 0.904 222 L HN 0.318 nan 8.230 nan 0.000 0.435 223 W N 0.909 122.297 121.300 0.147 0.000 2.333 223 W HA -0.262 4.400 4.660 0.002 0.000 0.316 223 W C 2.307 178.891 176.519 0.108 0.000 1.215 223 W CA 1.599 59.018 57.345 0.124 0.000 1.278 223 W CB -0.433 29.141 29.460 0.190 0.000 1.154 223 W HN -0.058 nan 8.180 nan 0.000 0.486 224 F N -0.053 120.127 119.950 0.385 0.000 2.161 224 F HA -0.221 4.307 4.527 0.002 0.000 0.300 224 F C 2.241 178.074 175.800 0.056 0.000 1.089 224 F CA 1.612 59.760 58.000 0.246 0.000 1.282 224 F CB -1.266 38.042 39.000 0.514 0.000 1.010 224 F HN -0.084 nan 8.300 nan 0.000 0.485 225 L N 0.343 121.739 121.223 0.289 0.000 2.046 225 L HA -0.170 4.171 4.340 0.002 0.000 0.208 225 L C 2.022 178.902 176.870 0.017 0.000 1.077 225 L CA 1.887 56.818 54.840 0.153 0.000 0.747 225 L CB -0.818 41.389 42.059 0.246 0.000 0.896 225 L HN 0.025 nan 8.230 nan 0.000 0.432 226 E N -0.352 119.812 120.200 -0.060 0.000 2.150 226 E HA -0.153 4.198 4.350 0.002 0.000 0.193 226 E C 1.648 178.075 176.600 -0.288 0.000 0.985 226 E CA 1.474 57.776 56.400 -0.162 0.000 0.814 226 E CB -0.084 29.503 29.700 -0.188 0.000 0.752 226 E HN 0.598 nan 8.360 nan 0.000 0.466 227 N N -1.233 117.172 118.700 -0.490 0.000 2.353 227 N HA 0.108 4.849 4.740 0.002 0.000 0.185 227 N C 0.759 176.102 175.510 -0.278 0.000 1.098 227 N CA 0.608 53.325 53.050 -0.554 0.000 0.872 227 N CB 1.030 38.804 38.487 -1.188 0.000 0.970 227 N HN 0.194 nan 8.380 nan 0.000 0.467 228 G N 0.201 108.924 108.800 -0.128 0.000 2.180 228 G HA2 -0.298 3.663 3.960 0.002 0.000 0.263 228 G HA3 -0.298 3.663 3.960 0.002 0.000 0.263 228 G C 0.073 175.018 174.900 0.076 0.000 0.989 228 G CA 0.560 45.659 45.100 -0.002 0.000 0.692 228 G HN 0.189 nan 8.290 nan 0.000 0.526 229 V N 0.640 120.625 119.914 0.118 0.000 2.715 229 V HA 0.506 4.627 4.120 0.002 0.000 0.299 229 V C 0.918 177.252 176.094 0.401 0.000 1.054 229 V CA 0.334 62.786 62.300 0.254 0.000 1.077 229 V CB 1.525 33.517 31.823 0.282 0.000 0.972 229 V HN 0.359 nan 8.190 nan 0.000 0.484 230 S N 1.641 117.534 115.700 0.322 0.000 2.638 230 S HA 0.948 5.419 4.470 0.002 0.000 0.298 230 S C 0.336 175.088 174.600 0.254 0.000 1.111 230 S CA 0.169 58.517 58.200 0.245 0.000 1.027 230 S CB 1.750 65.025 63.200 0.125 0.000 1.064 230 S HN 1.514 nan 8.310 nan 0.000 0.525 231 G N 0.325 109.123 108.800 -0.003 0.000 2.359 231 G HA2 0.191 4.152 3.960 0.002 0.000 0.303 231 G HA3 0.191 4.152 3.960 0.002 0.000 0.303 231 G C -1.951 172.489 174.900 -0.767 0.000 1.293 231 G CA -1.030 43.831 45.100 -0.398 0.000 0.964 231 G HN 0.637 nan 8.290 nan 0.000 0.531 232 I N 0.387 120.360 120.570 -0.996 0.000 2.389 232 I HA 0.599 4.770 4.170 0.002 0.000 0.288 232 I C -0.917 174.631 176.117 -0.948 0.000 0.999 232 I CA -0.529 60.304 61.300 -0.777 0.000 1.129 232 I CB 1.399 39.165 38.000 -0.390 0.000 1.288 232 I HN 0.324 nan 8.210 nan 0.000 0.444 233 F N 3.700 123.529 119.950 -0.203 0.000 2.556 233 F HA 0.415 4.944 4.527 0.002 0.000 0.314 233 F C 0.329 176.165 175.800 0.060 0.000 1.106 233 F CA -1.051 56.931 58.000 -0.030 0.000 0.911 233 F CB 1.238 40.236 39.000 -0.003 0.000 1.190 233 F HN 0.349 nan 8.300 nan 0.000 0.448 234 N N 2.345 121.243 118.700 0.330 0.000 2.492 234 N HA 0.259 5.000 4.740 0.002 0.000 0.260 234 N C -0.968 174.699 175.510 0.263 0.000 1.215 234 N CA 0.045 53.315 53.050 0.366 0.000 0.923 234 N CB 1.128 39.829 38.487 0.358 0.000 1.092 234 N HN 0.629 nan 8.380 nan 0.000 0.448 235 L N 1.532 122.926 121.223 0.284 0.000 2.442 235 L HA 0.576 4.917 4.340 0.002 0.000 0.261 235 L C -0.031 176.838 176.870 -0.003 0.000 1.000 235 L CA -0.283 54.630 54.840 0.122 0.000 0.882 235 L CB 0.433 42.633 42.059 0.235 0.000 1.207 235 L HN 0.626 nan 8.230 nan 0.000 0.443 236 G N -0.059 108.473 108.800 -0.448 0.000 2.721 236 G HA2 0.313 4.275 3.960 0.002 0.000 0.296 236 G HA3 0.313 4.275 3.960 0.002 0.000 0.296 236 G C 0.434 174.733 174.900 -1.001 0.000 1.383 236 G CA 0.362 45.077 45.100 -0.641 0.000 0.788 236 G HN 0.358 nan 8.290 nan 0.000 0.500 237 T N -3.422 110.705 114.554 -0.711 0.000 3.067 237 T HA 0.359 4.711 4.350 0.002 0.000 0.261 237 T C 1.886 176.359 174.700 -0.378 0.000 1.110 237 T CA 1.316 63.074 62.100 -0.571 0.000 1.113 237 T CB 0.075 68.840 68.868 -0.171 0.000 0.917 237 T HN 2.468 nan 8.240 nan 0.000 0.499 238 G N 1.482 110.023 108.800 -0.431 0.000 2.175 238 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 238 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 238 G C 0.068 174.840 174.900 -0.214 0.000 0.982 238 G CA -0.137 44.780 45.100 -0.304 0.000 0.641 238 G HN 0.733 nan 8.290 nan 0.000 0.527 239 R N 0.071 120.447 120.500 -0.207 0.000 2.561 239 R HA 0.710 5.051 4.340 0.002 0.000 0.297 239 R C -0.095 176.103 176.300 -0.170 0.000 0.969 239 R CA -0.088 55.937 56.100 -0.125 0.000 0.879 239 R CB 2.026 32.295 30.300 -0.052 0.000 1.178 239 R HN 0.525 nan 8.270 nan 0.000 0.445 240 A N 2.942 125.667 122.820 -0.159 0.000 2.289 240 A HA 0.384 4.705 4.320 0.002 0.000 0.298 240 A C -0.459 177.094 177.584 -0.051 0.000 1.208 240 A CA -0.459 51.438 52.037 -0.233 0.000 0.845 240 A CB 0.561 19.288 19.000 -0.454 0.000 1.125 240 A HN 0.745 nan 8.150 nan 0.000 0.517 241 E N 1.202 121.406 120.200 0.006 0.000 2.277 241 E HA 0.490 4.841 4.350 0.002 0.000 0.266 241 E C -0.317 176.377 176.600 0.156 0.000 0.901 241 E CA -0.783 55.674 56.400 0.094 0.000 0.782 241 E CB 1.969 31.726 29.700 0.095 0.000 1.228 241 E HN 0.746 nan 8.360 nan 0.000 0.424 242 S N 0.341 116.114 115.700 0.122 0.000 2.614 242 S HA 0.187 4.658 4.470 0.002 0.000 0.265 242 S C 0.564 175.222 174.600 0.097 0.000 1.303 242 S CA -0.495 57.807 58.200 0.170 0.000 1.000 242 S CB 0.307 63.606 63.200 0.165 0.000 0.935 242 S HN 0.474 nan 8.310 nan 0.000 0.551 243 F N 0.616 120.653 119.950 0.145 0.000 2.365 243 F HA 0.012 4.540 4.527 0.002 0.000 0.300 243 F C 2.738 178.516 175.800 -0.036 0.000 1.090 243 F CA 1.133 59.156 58.000 0.039 0.000 1.408 243 F CB -0.505 38.557 39.000 0.103 0.000 1.060 243 F HN 0.595 nan 8.300 nan 0.000 0.534 244 Q N 1.006 120.910 119.800 0.174 0.000 2.084 244 Q HA -0.140 4.202 4.340 0.002 0.000 0.202 244 Q C 2.216 178.222 176.000 0.010 0.000 0.978 244 Q CA 1.940 57.793 55.803 0.083 0.000 0.844 244 Q CB -0.587 28.200 28.738 0.083 0.000 0.898 244 Q HN 0.310 nan 8.270 nan 0.000 0.426 245 A N -0.513 122.296 122.820 -0.017 0.000 1.902 245 A HA -0.139 4.182 4.320 0.002 0.000 0.217 245 A C 2.286 179.782 177.584 -0.147 0.000 1.181 245 A CA 1.747 53.743 52.037 -0.068 0.000 0.623 245 A CB -0.903 18.060 19.000 -0.062 0.000 0.818 245 A HN 0.273 nan 8.150 nan 0.000 0.443 246 V N -0.127 119.630 119.914 -0.262 0.000 2.343 246 V HA -0.258 3.863 4.120 0.002 0.000 0.247 246 V C 3.043 179.026 176.094 -0.184 0.000 1.051 246 V CA 1.973 64.058 62.300 -0.358 0.000 1.036 246 V CB -1.326 30.143 31.823 -0.591 0.000 0.654 246 V HN 0.625 nan 8.190 nan 0.000 0.451 247 A N -0.065 122.697 122.820 -0.097 0.000 1.877 247 A HA -0.249 4.072 4.320 0.002 0.000 0.216 247 A C 2.028 179.584 177.584 -0.047 0.000 1.186 247 A CA 1.971 53.980 52.037 -0.046 0.000 0.620 247 A CB -0.662 18.337 19.000 -0.001 0.000 0.822 247 A HN 0.536 nan 8.150 nan 0.000 0.443 248 D N 0.239 120.613 120.400 -0.044 0.000 2.104 248 D HA -0.127 4.514 4.640 0.002 0.000 0.194 248 D C 2.192 178.466 176.300 -0.044 0.000 0.994 248 D CA 1.687 55.665 54.000 -0.035 0.000 0.830 248 D CB -0.506 40.277 40.800 -0.028 0.000 0.959 248 D HN 0.435 nan 8.370 nan 0.000 0.452 249 A N 0.422 123.203 122.820 -0.063 0.000 2.019 249 A HA -0.080 4.241 4.320 0.002 0.000 0.219 249 A C 1.645 179.197 177.584 -0.053 0.000 1.164 249 A CA 1.693 53.694 52.037 -0.060 0.000 0.644 249 A CB -0.630 18.320 19.000 -0.084 0.000 0.805 249 A HN 0.403 nan 8.150 nan 0.000 0.449 273 Q N 1.682 121.579 119.800 0.163 0.000 2.322 273 Q HA 0.835 5.177 4.340 0.002 0.000 0.256 273 Q C 0.162 176.286 176.000 0.206 0.000 0.960 273 Q CA -0.271 55.651 55.803 0.198 0.000 0.934 273 Q CB 1.097 29.970 28.738 0.224 0.000 1.200 273 Q HN 2.570 nan 8.270 nan 0.000 0.435 274 A N 2.301 125.256 122.820 0.225 0.000 2.310 274 A HA 0.797 5.119 4.320 0.002 0.000 0.299 274 A C -0.097 177.702 177.584 0.359 0.000 1.147 274 A CA -0.380 51.806 52.037 0.248 0.000 0.818 274 A CB 0.056 19.183 19.000 0.211 0.000 1.096 274 A HN 1.985 nan 8.150 nan 0.000 0.495 275 F N 1.316 121.366 119.950 0.167 0.000 2.020 275 F HA -0.138 4.390 4.527 0.002 0.000 0.371 275 F C 0.422 176.316 175.800 0.157 0.000 1.134 275 F CA 1.711 59.798 58.000 0.145 0.000 1.213 275 F CB -0.365 38.728 39.000 0.156 0.000 1.912 275 F HN 1.273 nan 8.300 nan 0.000 0.732 276 T N 4.502 118.588 114.554 -0.780 0.000 2.933 276 T HA 0.643 4.994 4.350 0.002 0.000 0.305 276 T C -1.052 172.955 174.700 -1.156 0.000 1.092 276 T CA -0.539 61.033 62.100 -0.880 0.000 1.008 276 T CB 2.199 70.836 68.868 -0.385 0.000 1.102 276 T HN 0.919 nan 8.240 nan 0.000 0.469 277 Q N 1.554 120.583 119.800 -1.285 0.000 2.418 277 Q HA 0.560 4.901 4.340 0.002 0.000 0.240 277 Q C -1.058 174.451 176.000 -0.819 0.000 0.859 277 Q CA -0.706 54.588 55.803 -0.847 0.000 0.916 277 Q CB 1.688 30.161 28.738 -0.443 0.000 1.448 277 Q HN 1.213 nan 8.270 nan 0.000 0.439 278 A N 2.920 125.038 122.820 -1.170 0.000 2.462 278 A HA 0.157 4.479 4.320 0.002 0.000 0.243 278 A C -0.260 177.094 177.584 -0.383 0.000 1.076 278 A CA 0.182 51.630 52.037 -0.981 0.000 0.773 278 A CB 0.397 18.576 19.000 -1.368 0.000 1.010 278 A HN 0.703 nan 8.150 nan 0.000 0.493 279 D N 2.812 123.125 120.400 -0.146 0.000 2.412 279 D HA 0.306 4.947 4.640 0.002 0.000 0.224 279 D C 0.350 176.638 176.300 -0.020 0.000 1.093 279 D CA -0.229 53.735 54.000 -0.060 0.000 0.850 279 D CB 0.705 41.490 40.800 -0.024 0.000 1.046 279 D HN 0.479 nan 8.370 nan 0.000 0.507 280 L N 3.167 124.373 121.223 -0.028 0.000 2.627 280 L HA 0.030 4.371 4.340 0.002 0.000 0.232 280 L C 2.016 178.936 176.870 0.083 0.000 1.150 280 L CA -0.064 54.796 54.840 0.034 0.000 0.917 280 L CB -0.273 41.798 42.059 0.020 0.000 1.104 280 L HN 0.308 nan 8.230 nan 0.000 0.445 281 T N 0.054 114.651 114.554 0.072 0.000 2.665 281 T HA -0.220 4.131 4.350 0.002 0.000 0.268 281 T C 1.611 176.391 174.700 0.133 0.000 1.035 281 T CA 2.197 64.347 62.100 0.083 0.000 1.151 281 T CB -0.275 68.631 68.868 0.063 0.000 0.862 281 T HN 0.513 nan 8.240 nan 0.000 0.438 282 N N 0.628 119.442 118.700 0.191 0.000 2.244 282 N HA 0.098 4.839 4.740 0.002 0.000 0.183 282 N C 1.881 177.615 175.510 0.372 0.000 1.016 282 N CA 0.381 53.618 53.050 0.310 0.000 0.866 282 N CB -0.165 38.535 38.487 0.356 0.000 0.980 282 N HN 0.195 nan 8.380 nan 0.000 0.430 283 L N 1.009 122.410 121.223 0.298 0.000 2.017 283 L HA -0.108 4.234 4.340 0.002 0.000 0.208 283 L C 2.009 178.922 176.870 0.072 0.000 1.073 283 L CA 1.396 56.324 54.840 0.147 0.000 0.745 283 L CB -0.103 42.071 42.059 0.191 0.000 0.894 283 L HN 0.210 nan 8.230 nan 0.000 0.432 284 R N 0.149 120.704 120.500 0.092 0.000 2.092 284 R HA -0.051 4.290 4.340 0.002 0.000 0.231 284 R C 2.154 178.472 176.300 0.031 0.000 1.119 284 R CA 1.292 57.413 56.100 0.034 0.000 0.970 284 R CB -1.289 29.033 30.300 0.038 0.000 0.864 284 R HN 0.405 nan 8.270 nan 0.000 0.440 285 A N 1.288 124.158 122.820 0.083 0.000 2.019 285 A HA -0.026 4.295 4.320 0.002 0.000 0.219 285 A C 2.232 179.884 177.584 0.112 0.000 1.164 285 A CA 1.681 53.778 52.037 0.100 0.000 0.644 285 A CB -0.464 18.618 19.000 0.136 0.000 0.805 285 A HN 0.327 nan 8.150 nan 0.000 0.449 286 A N -2.153 120.732 122.820 0.108 0.000 2.167 286 A HA 0.382 4.703 4.320 0.002 0.000 0.214 286 A C 1.841 179.485 177.584 0.099 0.000 1.151 286 A CA 1.468 53.570 52.037 0.108 0.000 0.735 286 A CB -0.632 18.346 19.000 -0.037 0.000 0.802 286 A HN 1.798 nan 8.150 nan 0.000 0.467 287 G N -2.956 105.850 108.800 0.011 0.000 2.192 287 G HA2 -0.251 3.710 3.960 0.002 0.000 0.193 287 G HA3 -0.251 3.710 3.960 0.002 0.000 0.193 287 G C 0.045 174.731 174.900 -0.356 0.000 0.999 287 G CA 0.074 45.178 45.100 0.005 0.000 0.659 287 G HN 0.631 nan 8.290 nan 0.000 0.503 288 Y N 3.394 123.197 120.300 -0.830 0.000 2.585 288 Y HA 0.420 4.972 4.550 0.002 0.000 0.354 288 Y C 1.398 176.969 175.900 -0.547 0.000 1.024 288 Y CA -0.027 57.379 58.100 -1.158 0.000 1.321 288 Y CB 0.657 38.445 38.460 -1.120 0.000 1.151 288 Y HN 0.243 nan 8.280 nan 0.000 0.525 289 D N 2.464 122.400 120.400 -0.772 0.000 2.346 289 D HA -0.028 4.614 4.640 0.002 0.000 0.206 289 D C -0.052 175.917 176.300 -0.552 0.000 1.001 289 D CA 0.271 53.981 54.000 -0.483 0.000 0.871 289 D CB -0.098 40.516 40.800 -0.311 0.000 0.943 289 D HN 0.360 nan 8.370 nan 0.000 0.518 290 K N 2.385 122.205 120.400 -0.967 0.000 2.489 290 K HA 0.128 4.449 4.320 0.002 0.000 0.278 290 K C -2.045 174.214 176.600 -0.568 0.000 1.000 290 K CA -0.886 54.943 56.287 -0.765 0.000 1.012 290 K CB 0.104 32.045 32.500 -0.931 0.000 0.903 290 K HN 0.191 nan 8.250 nan 0.000 0.485 291 P HA 0.074 nan 4.420 nan 0.000 0.274 291 P C -0.895 176.189 177.300 -0.360 0.000 1.246 291 P CA -0.028 62.930 63.100 -0.236 0.000 0.795 291 P CB 0.501 32.124 31.700 -0.129 0.000 1.006 292 F N -0.077 119.870 119.950 -0.006 0.000 2.495 292 F HA 0.361 4.889 4.527 0.002 0.000 0.327 292 F C 1.195 176.995 175.800 0.001 0.000 1.103 292 F CA -0.875 57.130 58.000 0.009 0.000 0.949 292 F CB 1.749 40.753 39.000 0.007 0.000 1.142 292 F HN 0.031 nan 8.300 nan 0.000 0.457 293 K N 1.604 122.104 120.400 0.166 0.000 2.448 293 K HA 0.177 4.498 4.320 0.002 0.000 0.278 293 K C 0.434 177.108 176.600 0.124 0.000 1.009 293 K CA -0.114 56.222 56.287 0.083 0.000 0.995 293 K CB 0.503 33.000 32.500 -0.004 0.000 0.917 293 K HN 0.750 nan 8.250 nan 0.000 0.481 294 T N -1.572 113.028 114.554 0.077 0.000 2.788 294 T HA 0.073 4.424 4.350 0.002 0.000 0.280 294 T C 1.487 176.243 174.700 0.094 0.000 0.984 294 T CA -0.966 61.181 62.100 0.079 0.000 0.972 294 T CB 0.895 69.787 68.868 0.039 0.000 1.039 294 T HN 0.189 nan 8.240 nan 0.000 0.530 295 V N 1.427 121.380 119.914 0.065 0.000 2.287 295 V HA -0.136 3.985 4.120 0.002 0.000 0.248 295 V C 3.115 179.189 176.094 -0.033 0.000 1.053 295 V CA 2.419 64.713 62.300 -0.010 0.000 1.027 295 V CB -1.651 30.087 31.823 -0.141 0.000 0.646 295 V HN 1.074 nan 8.190 nan 0.000 0.447 296 A N -0.328 122.475 122.820 -0.029 0.000 1.883 296 A HA -0.274 4.047 4.320 0.002 0.000 0.217 296 A C 2.141 179.715 177.584 -0.016 0.000 1.186 296 A CA 2.115 54.134 52.037 -0.029 0.000 0.624 296 A CB -0.493 18.494 19.000 -0.022 0.000 0.822 296 A HN 0.668 nan 8.150 nan 0.000 0.444 297 E N -0.803 119.390 120.200 -0.012 0.000 2.031 297 E HA -0.096 4.255 4.350 0.002 0.000 0.193 297 E C 2.219 178.771 176.600 -0.080 0.000 0.994 297 E CA 0.848 57.225 56.400 -0.038 0.000 0.800 297 E CB -0.461 29.215 29.700 -0.040 0.000 0.752 297 E HN 0.581 nan 8.360 nan 0.000 0.447 298 G N 1.015 109.780 108.800 -0.058 0.000 2.418 298 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 298 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 298 G C 1.765 176.739 174.900 0.123 0.000 1.158 298 G CA 0.727 45.728 45.100 -0.164 0.000 0.771 298 G HN 0.116 nan 8.290 nan 0.000 0.545 299 V N 1.465 121.504 119.914 0.209 0.000 2.427 299 V HA -0.155 3.966 4.120 0.002 0.000 0.248 299 V C 3.281 179.462 176.094 0.145 0.000 1.051 299 V CA 2.317 64.743 62.300 0.211 0.000 1.048 299 V CB -0.623 31.184 31.823 -0.026 0.000 0.666 299 V HN 0.656 nan 8.190 nan 0.000 0.456 300 T N -1.580 113.009 114.554 0.059 0.000 2.904 300 T HA -0.207 4.144 4.350 0.002 0.000 0.267 300 T C 1.748 176.490 174.700 0.070 0.000 1.059 300 T CA 1.706 63.831 62.100 0.041 0.000 1.137 300 T CB -0.180 68.692 68.868 0.008 0.000 0.879 300 T HN 0.599 nan 8.240 nan 0.000 0.467 301 E N -0.965 119.265 120.200 0.050 0.000 2.107 301 E HA -0.142 4.209 4.350 0.002 0.000 0.191 301 E C 1.950 178.698 176.600 0.246 0.000 0.982 301 E CA 0.754 57.190 56.400 0.060 0.000 0.809 301 E CB -0.268 29.358 29.700 -0.123 0.000 0.756 301 E HN 0.618 nan 8.360 nan 0.000 0.459 302 Y N 0.730 121.123 120.300 0.155 0.000 2.200 302 Y HA -0.141 4.410 4.550 0.002 0.000 0.290 302 Y C 1.984 178.063 175.900 0.298 0.000 1.137 302 Y CA 1.258 59.549 58.100 0.319 0.000 1.163 302 Y CB -0.258 38.459 38.460 0.429 0.000 0.988 302 Y HN 0.079 nan 8.280 nan 0.000 0.518 303 M N -0.002 119.685 119.600 0.145 0.000 2.213 303 M HA -0.132 4.349 4.480 0.002 0.000 0.263 303 M C 2.400 178.738 176.300 0.063 0.000 1.062 303 M CA 1.462 56.758 55.300 -0.007 0.000 1.105 303 M CB -1.808 30.779 32.600 -0.021 0.000 1.385 303 M HN 0.387 nan 8.290 nan 0.000 0.417 304 A N -1.203 121.697 122.820 0.133 0.000 1.873 304 A HA -0.216 4.105 4.320 0.002 0.000 0.215 304 A C 2.086 179.781 177.584 0.185 0.000 1.186 304 A CA 1.456 53.569 52.037 0.126 0.000 0.616 304 A CB -1.257 17.817 19.000 0.124 0.000 0.823 304 A HN 0.671 nan 8.150 nan 0.000 0.442 305 W N 0.630 121.993 121.300 0.106 0.000 2.381 305 W HA -0.057 4.604 4.660 0.002 0.000 0.301 305 W C 1.256 177.827 176.519 0.087 0.000 1.205 305 W CA 1.455 58.875 57.345 0.124 0.000 1.285 305 W CB -0.236 29.358 29.460 0.223 0.000 1.133 305 W HN 0.197 nan 8.180 nan 0.000 0.521 306 L N 1.623 122.988 121.223 0.237 0.000 2.721 306 L HA -0.090 4.251 4.340 0.002 0.000 0.241 306 L C -0.281 176.495 176.870 -0.157 0.000 1.168 306 L CA 0.482 55.307 54.840 -0.025 0.000 0.866 306 L CB -1.328 40.713 42.059 -0.029 0.000 0.996 306 L HN 0.059 nan 8.230 nan 0.000 0.451 307 N N 0.000 118.608 118.700 -0.153 0.000 1.763 307 N HA 0.000 4.741 4.740 0.002 0.000 0.220 307 N CA 0.000 52.970 53.050 -0.133 0.000 0.885 307 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667