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 1dtn_1_A DATA FIRST_RESID 3 DATA SEQUENCE EVLITGLRTR AVNVPLAYPV HTAVGTVGTA PLVLIDLATS AGVVGHSYLF DATA SEQUENCE AYTPVALKSL KQLLDDMAAM IVNEPLAPVS LEAMLAKRFC LAGYTGLIRM DATA SEQUENCE AAAGIDMAAW DALGKVHETP LVKLLGANAR PVQAYDSHSL DGVKLATERA DATA SEQUENCE VTAAELGFRA VKTKIGYPAL DQDLAVVRSI RQAVGDDFGI MVDYNQSLDV DATA SEQUENCE PAAIKRSQAL QQEGVTWIEE PTLQHDYEGH QRIQSKLNVP VQMGENWLGP DATA SEQUENCE EEMFKALSIG ACRLAMPDAM KIGGVTGWIR ASALAQQFGI PMSSHLFQEI DATA SEQUENCE SAHLLAATPT AHWLQRLDLA GSVIEPTLTF EGGNAVIPDL PGVGIIWREK DATA SEQUENCE EIGKYLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.583 176.600 -0.029 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 4 V N 4.147 124.039 119.914 -0.037 0.000 2.370 4 V HA 0.457 4.579 4.120 0.004 0.000 0.279 4 V C 0.238 176.307 176.094 -0.043 0.000 1.029 4 V CA -0.274 61.998 62.300 -0.048 0.000 0.870 4 V CB 1.100 32.882 31.823 -0.069 0.000 0.984 4 V HN 0.184 nan 8.190 nan 0.000 0.451 5 L N 4.953 126.155 121.223 -0.035 0.000 2.322 5 L HA 0.625 4.968 4.340 0.004 0.000 0.269 5 L C -0.338 176.517 176.870 -0.025 0.000 1.012 5 L CA -0.846 53.977 54.840 -0.028 0.000 0.815 5 L CB 2.252 44.299 42.059 -0.019 0.000 1.295 5 L HN 0.431 nan 8.230 nan 0.000 0.438 6 I N 0.720 121.279 120.570 -0.019 0.000 2.371 6 I HA 0.083 4.255 4.170 0.004 0.000 0.290 6 I C 0.978 177.095 176.117 0.001 0.000 1.028 6 I CA 0.132 61.427 61.300 -0.008 0.000 1.345 6 I CB 1.569 39.568 38.000 -0.002 0.000 1.407 6 I HN 0.756 nan 8.210 nan 0.000 0.501 7 T N 0.891 115.449 114.554 0.007 0.000 3.010 7 T HA 0.459 4.812 4.350 0.004 0.000 0.257 7 T C 0.472 175.184 174.700 0.021 0.000 1.020 7 T CA -0.079 62.028 62.100 0.011 0.000 0.938 7 T CB 0.548 69.421 68.868 0.008 0.000 1.049 7 T HN 0.770 nan 8.240 nan 0.000 0.522 8 G N 0.633 109.451 108.800 0.030 0.000 2.387 8 G HA2 0.499 4.462 3.960 0.004 0.000 0.294 8 G HA3 0.499 4.462 3.960 0.004 0.000 0.294 8 G C -2.691 172.242 174.900 0.054 0.000 1.509 8 G CA -0.863 44.261 45.100 0.040 0.000 0.806 8 G HN 0.396 nan 8.290 nan 0.000 0.546 9 L N 0.340 121.599 121.223 0.059 0.000 2.439 9 L HA 0.932 5.275 4.340 0.004 0.000 0.270 9 L C -0.443 176.469 176.870 0.070 0.000 0.972 9 L CA -0.783 54.101 54.840 0.074 0.000 0.836 9 L CB 2.017 44.119 42.059 0.073 0.000 1.255 9 L HN 0.830 nan 8.230 nan 0.000 0.404 10 R N 2.399 122.948 120.500 0.082 0.000 2.621 10 R HA 0.898 5.241 4.340 0.004 0.000 0.292 10 R C -1.335 175.002 176.300 0.061 0.000 0.969 10 R CA 0.073 56.211 56.100 0.063 0.000 0.887 10 R CB 1.844 32.177 30.300 0.054 0.000 1.180 10 R HN 0.746 nan 8.270 nan 0.000 0.450 11 T N 0.698 115.274 114.554 0.036 0.000 2.893 11 T HA 0.646 4.999 4.350 0.004 0.000 0.291 11 T C -0.492 174.201 174.700 -0.013 0.000 1.028 11 T CA -1.067 61.048 62.100 0.025 0.000 0.995 11 T CB 1.600 70.494 68.868 0.043 0.000 1.051 11 T HN 0.607 nan 8.240 nan 0.000 0.470 12 R N 0.636 121.109 120.500 -0.045 0.000 2.538 12 R HA 0.694 5.037 4.340 0.004 0.000 0.292 12 R C -0.954 175.315 176.300 -0.051 0.000 1.008 12 R CA -0.815 55.244 56.100 -0.068 0.000 0.896 12 R CB 2.323 32.540 30.300 -0.138 0.000 1.187 12 R HN 0.931 nan 8.270 nan 0.000 0.440 13 A N 3.048 125.854 122.820 -0.023 0.000 2.289 13 A HA 0.631 4.954 4.320 0.004 0.000 0.298 13 A C -0.025 177.556 177.584 -0.005 0.000 1.208 13 A CA -0.502 51.533 52.037 -0.004 0.000 0.845 13 A CB 0.605 19.610 19.000 0.009 0.000 1.125 13 A HN 0.502 nan 8.150 nan 0.000 0.517 14 V N 0.235 120.149 119.914 0.001 0.000 3.130 14 V HA 0.658 4.781 4.120 0.004 0.000 0.310 14 V C -0.595 175.508 176.094 0.015 0.000 1.158 14 V CA -1.173 61.139 62.300 0.020 0.000 1.029 14 V CB 2.305 34.134 31.823 0.010 0.000 1.057 14 V HN 0.738 nan 8.190 nan 0.000 0.436 15 N N 1.611 120.326 118.700 0.025 0.000 2.623 15 N HA 0.502 5.245 4.740 0.004 0.000 0.256 15 N C -0.763 174.675 175.510 -0.121 0.000 1.045 15 N CA -0.041 53.001 53.050 -0.014 0.000 0.863 15 N CB 1.938 40.435 38.487 0.018 0.000 1.182 15 N HN 0.947 nan 8.380 nan 0.000 0.523 16 V N 1.078 120.846 119.914 -0.244 0.000 2.612 16 V HA 0.697 4.820 4.120 0.004 0.000 0.301 16 V C -2.436 173.436 176.094 -0.370 0.000 1.046 16 V CA -2.373 59.604 62.300 -0.538 0.000 0.946 16 V CB 1.541 33.055 31.823 -0.515 0.000 1.003 16 V HN 0.301 nan 8.190 nan 0.000 0.459 17 P HA 0.235 nan 4.420 nan 0.000 0.268 17 P C 0.436 177.619 177.300 -0.196 0.000 1.204 17 P CA 0.020 62.978 63.100 -0.238 0.000 0.768 17 P CB 1.217 32.803 31.700 -0.191 0.000 0.842 18 L N 2.592 123.734 121.223 -0.135 0.000 2.116 18 L HA 0.124 4.466 4.340 0.004 0.000 0.200 18 L C 1.756 178.575 176.870 -0.084 0.000 1.084 18 L CA 1.775 56.548 54.840 -0.113 0.000 0.766 18 L CB -0.535 41.473 42.059 -0.085 0.000 0.930 18 L HN 0.556 nan 8.230 nan 0.000 0.453 19 A N -2.562 120.205 122.820 -0.087 0.000 3.163 19 A HA -0.125 4.197 4.320 0.004 0.000 0.197 19 A C -0.320 177.128 177.584 -0.227 0.000 0.841 19 A CA -0.382 51.577 52.037 -0.130 0.000 1.998 19 A CB -0.975 17.985 19.000 -0.066 0.000 0.770 19 A HN 0.199 nan 8.150 nan 0.000 0.563 20 Y N 1.255 121.495 120.300 -0.099 0.000 2.326 20 Y HA 0.552 5.105 4.550 0.005 0.000 0.329 20 Y C -2.721 173.087 175.900 -0.154 0.000 0.973 20 Y CA -2.099 55.931 58.100 -0.116 0.000 1.162 20 Y CB 2.016 40.405 38.460 -0.118 0.000 1.147 20 Y HN 0.161 nan 8.280 nan 0.000 0.456 21 P HA 0.060 nan 4.420 nan 0.000 0.276 21 P C -0.464 176.644 177.300 -0.320 0.000 1.253 21 P CA -0.066 62.941 63.100 -0.155 0.000 0.766 21 P CB 0.947 32.550 31.700 -0.163 0.000 0.845 22 V N 5.335 125.146 119.914 -0.171 0.000 2.364 22 V HA 0.031 4.153 4.120 0.004 0.000 0.252 22 V C 0.603 176.646 176.094 -0.084 0.000 1.075 22 V CA -0.090 62.134 62.300 -0.126 0.000 1.033 22 V CB -1.795 30.017 31.823 -0.020 0.000 1.116 22 V HN 0.510 nan 8.190 nan 0.000 0.488 23 H N 2.526 121.629 119.070 0.056 0.000 2.620 23 H HA 0.538 5.096 4.556 0.004 0.000 0.313 23 H C 0.758 176.100 175.328 0.024 0.000 1.075 23 H CA -0.156 55.917 56.048 0.042 0.000 1.397 23 H CB 0.925 30.709 29.762 0.037 0.000 1.446 23 H HN 0.731 nan 8.280 nan 0.000 0.493 24 T N -0.898 113.739 114.554 0.139 0.000 2.927 24 T HA 0.566 4.918 4.350 0.004 0.000 0.286 24 T C 1.117 175.835 174.700 0.030 0.000 1.040 24 T CA -0.645 61.497 62.100 0.071 0.000 1.010 24 T CB 1.535 70.450 68.868 0.080 0.000 1.177 24 T HN 0.564 nan 8.240 nan 0.000 0.546 25 A N -0.112 122.704 122.820 -0.007 0.000 2.238 25 A HA 0.398 4.721 4.320 0.004 0.000 0.208 25 A C 1.596 179.184 177.584 0.006 0.000 1.177 25 A CA 0.245 52.265 52.037 -0.028 0.000 0.804 25 A CB -0.551 18.422 19.000 -0.044 0.000 0.823 25 A HN 0.736 nan 8.150 nan 0.000 0.482 26 V N -1.546 118.384 119.914 0.027 0.000 3.432 26 V HA 0.513 4.635 4.120 0.004 0.000 0.298 26 V C 0.662 176.780 176.094 0.040 0.000 1.464 26 V CA 1.076 63.394 62.300 0.030 0.000 1.046 26 V CB 0.273 32.115 31.823 0.033 0.000 0.887 26 V HN 0.972 nan 8.190 nan 0.000 0.441 27 G N -0.083 108.748 108.800 0.053 0.000 2.347 27 G HA2 0.271 4.233 3.960 0.004 0.000 0.321 27 G HA3 0.271 4.233 3.960 0.004 0.000 0.321 27 G C -0.403 174.553 174.900 0.094 0.000 1.412 27 G CA -0.045 45.094 45.100 0.065 0.000 0.990 27 G HN 0.436 nan 8.290 nan 0.000 0.637 28 T N -2.747 111.869 114.554 0.104 0.000 2.910 28 T HA 0.780 5.132 4.350 0.004 0.000 0.279 28 T C -0.493 174.266 174.700 0.099 0.000 0.989 28 T CA -0.641 61.532 62.100 0.122 0.000 0.968 28 T CB 2.071 71.031 68.868 0.153 0.000 1.135 28 T HN 1.413 nan 8.240 nan 0.000 0.562 29 V N 1.142 121.106 119.914 0.082 0.000 2.501 29 V HA 0.504 4.627 4.120 0.004 0.000 0.277 29 V C 1.081 177.198 176.094 0.039 0.000 1.004 29 V CA -0.436 61.916 62.300 0.087 0.000 0.862 29 V CB 0.911 32.828 31.823 0.156 0.000 1.035 29 V HN 1.203 nan 8.190 nan 0.000 0.448 30 G N 3.270 112.091 108.800 0.035 0.000 2.408 30 G HA2 0.155 4.118 3.960 0.004 0.000 0.215 30 G HA3 0.155 4.118 3.960 0.004 0.000 0.215 30 G C 0.640 175.537 174.900 -0.005 0.000 1.156 30 G CA 1.224 46.329 45.100 0.009 0.000 0.793 30 G HN 0.724 nan 8.290 nan 0.000 0.535 31 T N -3.255 111.306 114.554 0.011 0.000 2.900 31 T HA 0.688 5.040 4.350 0.004 0.000 0.303 31 T C -0.871 173.853 174.700 0.041 0.000 1.142 31 T CA -0.198 61.898 62.100 -0.007 0.000 1.007 31 T CB 2.171 71.027 68.868 -0.020 0.000 1.156 31 T HN 0.519 nan 8.240 nan 0.000 0.490 32 A N 3.261 126.097 122.820 0.026 0.000 2.269 32 A HA 0.697 5.020 4.320 0.004 0.000 0.302 32 A C -2.606 175.047 177.584 0.115 0.000 1.266 32 A CA -1.844 50.285 52.037 0.155 0.000 0.894 32 A CB -0.033 18.990 19.000 0.039 0.000 1.147 32 A HN 0.670 nan 8.150 nan 0.000 0.537 33 P HA 0.412 nan 4.420 nan 0.000 0.286 33 P C -0.947 176.416 177.300 0.105 0.000 1.321 33 P CA 0.262 63.392 63.100 0.051 0.000 0.790 33 P CB 0.583 32.268 31.700 -0.024 0.000 0.897 34 L N 3.224 124.505 121.223 0.097 0.000 2.354 34 L HA 0.611 4.954 4.340 0.004 0.000 0.264 34 L C -0.149 176.782 176.870 0.103 0.000 1.008 34 L CA -1.387 53.544 54.840 0.152 0.000 0.819 34 L CB 2.414 44.558 42.059 0.142 0.000 1.339 34 L HN -0.015 nan 8.230 nan 0.000 0.420 35 V N 3.293 123.298 119.914 0.152 0.000 2.357 35 V HA 0.390 4.513 4.120 0.004 0.000 0.284 35 V C -0.017 176.166 176.094 0.147 0.000 1.018 35 V CA -0.450 61.916 62.300 0.110 0.000 0.841 35 V CB 1.475 33.363 31.823 0.108 0.000 0.991 35 V HN 0.455 nan 8.190 nan 0.000 0.437 36 L N 6.164 127.406 121.223 0.031 0.000 2.292 36 L HA 0.635 4.978 4.340 0.004 0.000 0.284 36 L C -0.450 176.462 176.870 0.069 0.000 1.065 36 L CA -0.275 54.559 54.840 -0.011 0.000 0.806 36 L CB 1.011 42.741 42.059 -0.548 0.000 1.175 36 L HN 0.424 nan 8.230 nan 0.000 0.431 37 I N 2.410 123.145 120.570 0.275 0.000 2.474 37 I HA 0.337 4.509 4.170 0.004 0.000 0.294 37 I C -0.839 175.512 176.117 0.390 0.000 1.005 37 I CA -0.413 61.045 61.300 0.264 0.000 1.113 37 I CB 2.144 40.287 38.000 0.239 0.000 1.289 37 I HN 0.561 nan 8.210 nan 0.000 0.436 38 D N 6.867 127.448 120.400 0.301 0.000 2.481 38 D HA 0.354 4.996 4.640 0.004 0.000 0.246 38 D C -0.995 175.437 176.300 0.220 0.000 1.109 38 D CA -0.337 53.880 54.000 0.362 0.000 0.845 38 D CB 2.908 43.916 40.800 0.347 0.000 1.160 38 D HN 0.165 nan 8.370 nan 0.000 0.534 39 L N 2.359 123.691 121.223 0.183 0.000 2.276 39 L HA 0.543 4.885 4.340 0.004 0.000 0.286 39 L C -0.298 176.612 176.870 0.067 0.000 1.024 39 L CA -0.392 54.510 54.840 0.104 0.000 0.826 39 L CB 1.049 43.156 42.059 0.080 0.000 1.211 39 L HN 0.403 nan 8.230 nan 0.000 0.422 40 A N 3.192 126.048 122.820 0.059 0.000 2.316 40 A HA 0.742 5.065 4.320 0.004 0.000 0.284 40 A C 0.126 177.718 177.584 0.012 0.000 1.115 40 A CA 0.199 52.258 52.037 0.038 0.000 0.812 40 A CB 0.495 19.522 19.000 0.045 0.000 1.064 40 A HN 0.741 nan 8.150 nan 0.000 0.489 41 T N -2.128 112.425 114.554 -0.003 0.000 2.887 41 T HA 0.483 4.836 4.350 0.004 0.000 0.292 41 T C 0.977 175.667 174.700 -0.018 0.000 1.087 41 T CA 0.153 62.242 62.100 -0.017 0.000 1.009 41 T CB 1.131 69.976 68.868 -0.038 0.000 1.203 41 T HN 1.237 nan 8.240 nan 0.000 0.518 42 S N 0.279 115.965 115.700 -0.023 0.000 2.474 42 S HA 0.060 4.533 4.470 0.004 0.000 0.235 42 S C 1.977 176.560 174.600 -0.027 0.000 0.997 42 S CA 0.475 58.662 58.200 -0.021 0.000 0.949 42 S CB -0.803 62.384 63.200 -0.022 0.000 0.766 42 S HN 1.121 nan 8.310 nan 0.000 0.517 43 A N 0.531 123.327 122.820 -0.039 0.000 2.251 43 A HA 0.587 4.910 4.320 0.004 0.000 0.209 43 A C 1.820 179.380 177.584 -0.040 0.000 1.187 43 A CA 0.550 52.558 52.037 -0.048 0.000 0.823 43 A CB -1.097 17.859 19.000 -0.074 0.000 0.846 43 A HN 1.408 nan 8.150 nan 0.000 0.486 44 G N -1.138 107.645 108.800 -0.028 0.000 2.268 44 G HA2 -0.220 3.742 3.960 0.004 0.000 0.240 44 G HA3 -0.220 3.742 3.960 0.004 0.000 0.240 44 G C 0.642 175.527 174.900 -0.025 0.000 1.010 44 G CA 0.636 45.724 45.100 -0.020 0.000 0.618 44 G HN 1.799 nan 8.290 nan 0.000 0.516 45 V N -0.509 119.378 119.914 -0.044 0.000 2.834 45 V HA 0.803 4.926 4.120 0.004 0.000 0.301 45 V C 0.480 176.539 176.094 -0.058 0.000 1.066 45 V CA -0.640 61.625 62.300 -0.059 0.000 1.052 45 V CB 1.908 33.681 31.823 -0.082 0.000 1.021 45 V HN 0.675 nan 8.190 nan 0.000 0.480 46 V N 4.601 124.462 119.914 -0.089 0.000 2.409 46 V HA 0.706 4.828 4.120 0.004 0.000 0.291 46 V C 0.887 176.829 176.094 -0.254 0.000 1.020 46 V CA 0.220 62.468 62.300 -0.086 0.000 0.848 46 V CB 1.144 32.984 31.823 0.028 0.000 0.990 46 V HN 1.309 nan 8.190 nan 0.000 0.430 47 G N 3.219 111.939 108.800 -0.133 0.000 2.444 47 G HA2 0.567 4.530 3.960 0.004 0.000 0.268 47 G HA3 0.567 4.530 3.960 0.004 0.000 0.268 47 G C -0.779 174.109 174.900 -0.020 0.000 1.203 47 G CA -0.201 44.811 45.100 -0.148 0.000 0.835 47 G HN 0.668 nan 8.290 nan 0.000 0.543 48 H N -0.489 118.602 119.070 0.034 0.000 2.637 48 H HA 0.733 5.292 4.556 0.004 0.000 0.363 48 H C 0.077 175.465 175.328 0.101 0.000 1.131 48 H CA -0.738 55.358 56.048 0.080 0.000 1.183 48 H CB 2.024 31.631 29.762 -0.258 0.000 1.637 48 H HN 0.748 nan 8.280 nan 0.000 0.531 49 S N 1.115 117.058 115.700 0.405 0.000 2.643 49 S HA 0.685 5.157 4.470 0.004 0.000 0.270 49 S C -1.577 173.355 174.600 0.553 0.000 1.166 49 S CA -0.975 57.427 58.200 0.336 0.000 0.815 49 S CB 2.085 65.385 63.200 0.166 0.000 1.139 49 S HN 0.628 nan 8.310 nan 0.000 0.472 50 Y N -0.880 119.639 120.300 0.364 0.000 2.581 50 Y HA 0.872 5.425 4.550 0.005 0.000 0.345 50 Y C -1.714 174.415 175.900 0.382 0.000 1.036 50 Y CA -1.527 56.792 58.100 0.365 0.000 1.042 50 Y CB 0.935 39.617 38.460 0.370 0.000 1.289 50 Y HN 0.738 nan 8.280 nan 0.000 0.471 51 L N 2.846 124.334 121.223 0.442 0.000 2.354 51 L HA 0.503 4.845 4.340 0.004 0.000 0.269 51 L C -1.286 175.877 176.870 0.489 0.000 1.005 51 L CA -0.906 54.171 54.840 0.395 0.000 0.819 51 L CB 2.092 44.288 42.059 0.227 0.000 1.311 51 L HN 0.682 nan 8.230 nan 0.000 0.423 52 F N 1.318 121.429 119.950 0.269 0.000 2.415 52 F HA 0.559 5.089 4.527 0.004 0.000 0.348 52 F C 0.577 176.333 175.800 -0.074 0.000 1.119 52 F CA -0.943 57.058 58.000 0.001 0.000 1.069 52 F CB 1.771 40.625 39.000 -0.243 0.000 1.124 52 F HN 0.486 nan 8.300 nan 0.000 0.472 53 A N 4.712 127.263 122.820 -0.448 0.000 2.238 53 A HA 0.198 4.521 4.320 0.004 0.000 0.210 53 A C 0.728 178.048 177.584 -0.440 0.000 1.179 53 A CA 0.579 52.432 52.037 -0.307 0.000 0.827 53 A CB -0.818 18.124 19.000 -0.097 0.000 0.856 53 A HN 0.996 nan 8.150 nan 0.000 0.488 54 Y N -1.557 117.989 120.300 -1.256 0.000 2.736 54 Y HA -0.276 4.277 4.550 0.005 0.000 0.480 54 Y C 1.038 176.699 175.900 -0.399 0.000 1.192 54 Y CA 1.759 59.322 58.100 -0.895 0.000 2.762 54 Y CB -1.511 36.726 38.460 -0.371 0.000 1.005 54 Y HN 0.471 nan 8.280 nan 0.000 0.560 55 T N 0.847 115.347 114.554 -0.091 0.000 2.900 55 T HA 0.510 4.862 4.350 0.004 0.000 0.295 55 T C -2.379 172.299 174.700 -0.036 0.000 1.044 55 T CA -1.639 60.443 62.100 -0.030 0.000 0.995 55 T CB 2.272 71.148 68.868 0.013 0.000 1.072 55 T HN -0.160 nan 8.240 nan 0.000 0.473 56 P HA 0.038 nan 4.420 nan 0.000 0.226 56 P C 1.536 178.836 177.300 0.000 0.000 1.153 56 P CA 0.378 63.474 63.100 -0.006 0.000 0.777 56 P CB -0.002 31.701 31.700 0.006 0.000 0.794 57 V N 0.025 119.941 119.914 0.002 0.000 2.720 57 V HA -0.162 3.960 4.120 0.004 0.000 0.256 57 V C 2.207 178.303 176.094 0.005 0.000 1.082 57 V CA 2.164 64.468 62.300 0.005 0.000 1.101 57 V CB -1.386 30.441 31.823 0.007 0.000 0.693 57 V HN 0.150 nan 8.190 nan 0.000 0.479 58 A N -1.189 121.632 122.820 0.002 0.000 2.343 58 A HA 0.224 4.547 4.320 0.004 0.000 0.223 58 A C 1.771 179.360 177.584 0.008 0.000 1.214 58 A CA 0.150 52.191 52.037 0.007 0.000 0.900 58 A CB -0.041 18.966 19.000 0.012 0.000 0.942 58 A HN 0.378 nan 8.150 nan 0.000 0.507 59 L N 0.591 121.816 121.223 0.003 0.000 1.955 59 L HA -0.163 4.179 4.340 0.004 0.000 0.213 59 L C 2.095 178.974 176.870 0.016 0.000 1.072 59 L CA 2.517 57.362 54.840 0.008 0.000 0.755 59 L CB -0.505 41.556 42.059 0.005 0.000 0.888 59 L HN 0.302 nan 8.230 nan 0.000 0.432 60 K N -0.785 119.623 120.400 0.014 0.000 2.097 60 K HA -0.109 4.214 4.320 0.004 0.000 0.206 60 K C 2.325 178.936 176.600 0.018 0.000 1.049 60 K CA 1.351 57.648 56.287 0.016 0.000 0.933 60 K CB -0.567 31.942 32.500 0.014 0.000 0.717 60 K HN 0.436 nan 8.250 nan 0.000 0.442 61 S N 0.738 116.448 115.700 0.016 0.000 2.368 61 S HA -0.128 4.344 4.470 0.004 0.000 0.225 61 S C 1.877 176.489 174.600 0.020 0.000 1.030 61 S CA 0.884 59.095 58.200 0.017 0.000 0.999 61 S CB -0.239 62.969 63.200 0.014 0.000 0.844 61 S HN 0.235 nan 8.310 nan 0.000 0.459 62 L N 2.200 123.436 121.223 0.022 0.000 1.989 62 L HA -0.012 4.331 4.340 0.004 0.000 0.211 62 L C 2.415 179.305 176.870 0.034 0.000 1.071 62 L CA 2.584 57.441 54.840 0.028 0.000 0.749 62 L CB -1.127 40.955 42.059 0.039 0.000 0.890 62 L HN 0.432 nan 8.230 nan 0.000 0.431 63 K N -0.854 119.567 120.400 0.035 0.000 2.044 63 K HA -0.301 4.022 4.320 0.004 0.000 0.210 63 K C 2.240 178.862 176.600 0.036 0.000 1.049 63 K CA 2.038 58.347 56.287 0.037 0.000 0.927 63 K CB -0.336 32.181 32.500 0.029 0.000 0.713 63 K HN 0.419 nan 8.250 nan 0.000 0.443 64 Q N 0.335 120.154 119.800 0.031 0.000 2.170 64 Q HA -0.123 4.219 4.340 0.004 0.000 0.203 64 Q C 1.911 177.936 176.000 0.041 0.000 0.976 64 Q CA 1.347 57.170 55.803 0.034 0.000 0.858 64 Q CB -0.206 28.550 28.738 0.029 0.000 0.907 64 Q HN 0.442 nan 8.270 nan 0.000 0.433 65 L N -0.536 120.709 121.223 0.037 0.000 2.056 65 L HA -0.059 4.283 4.340 0.004 0.000 0.207 65 L C 1.812 178.715 176.870 0.055 0.000 1.078 65 L CA 1.564 56.427 54.840 0.039 0.000 0.749 65 L CB -0.401 41.664 42.059 0.010 0.000 0.901 65 L HN 0.358 nan 8.230 nan 0.000 0.433 66 L N -0.528 120.726 121.223 0.052 0.000 2.017 66 L HA -0.213 4.130 4.340 0.004 0.000 0.208 66 L C 2.283 179.196 176.870 0.072 0.000 1.073 66 L CA 1.420 56.299 54.840 0.066 0.000 0.745 66 L CB -0.863 41.235 42.059 0.065 0.000 0.894 66 L HN 0.281 nan 8.230 nan 0.000 0.432 67 D N -0.031 120.405 120.400 0.060 0.000 2.149 67 D HA -0.194 4.449 4.640 0.004 0.000 0.198 67 D C 1.697 178.034 176.300 0.061 0.000 0.990 67 D CA 1.282 55.315 54.000 0.055 0.000 0.839 67 D CB -0.257 40.569 40.800 0.043 0.000 0.948 67 D HN 0.335 nan 8.370 nan 0.000 0.460 68 D N -0.424 120.017 120.400 0.069 0.000 2.277 68 D HA 0.003 4.645 4.640 0.004 0.000 0.208 68 D C 1.973 178.336 176.300 0.105 0.000 0.962 68 D CA 0.401 54.449 54.000 0.079 0.000 0.865 68 D CB -0.032 40.816 40.800 0.080 0.000 0.939 68 D HN 0.303 nan 8.370 nan 0.000 0.510 69 M N 0.068 119.743 119.600 0.125 0.000 2.514 69 M HA 0.138 4.621 4.480 0.004 0.000 0.258 69 M C 2.194 178.563 176.300 0.115 0.000 1.119 69 M CA 0.161 55.559 55.300 0.164 0.000 1.111 69 M CB 0.181 32.914 32.600 0.221 0.000 1.390 69 M HN -0.103 nan 8.290 nan 0.000 0.475 70 A N 1.362 124.236 122.820 0.089 0.000 1.940 70 A HA -0.257 4.066 4.320 0.004 0.000 0.221 70 A C 2.406 180.024 177.584 0.057 0.000 1.190 70 A CA 2.367 54.446 52.037 0.070 0.000 0.647 70 A CB -0.990 18.046 19.000 0.060 0.000 0.821 70 A HN 0.525 nan 8.150 nan 0.000 0.457 71 A N 0.133 122.984 122.820 0.051 0.000 1.940 71 A HA -0.165 4.158 4.320 0.004 0.000 0.219 71 A C 2.241 179.842 177.584 0.027 0.000 1.176 71 A CA 2.031 54.089 52.037 0.035 0.000 0.631 71 A CB -0.698 18.320 19.000 0.030 0.000 0.814 71 A HN 0.776 nan 8.150 nan 0.000 0.446 72 M N -0.535 119.086 119.600 0.035 0.000 2.394 72 M HA 0.090 4.573 4.480 0.004 0.000 0.264 72 M C 1.935 178.248 176.300 0.021 0.000 1.073 72 M CA 1.683 56.993 55.300 0.016 0.000 1.111 72 M CB -0.777 31.823 32.600 0.001 0.000 1.401 72 M HN 0.544 nan 8.290 nan 0.000 0.448 73 I N -1.461 119.132 120.570 0.039 0.000 3.265 73 I HA 0.203 4.375 4.170 0.004 0.000 0.282 73 I C 0.623 176.753 176.117 0.022 0.000 1.207 73 I CA -0.275 61.046 61.300 0.034 0.000 1.449 73 I CB -0.055 37.977 38.000 0.054 0.000 1.121 73 I HN -0.127 nan 8.210 nan 0.000 0.442 74 V N 4.679 124.607 119.914 0.024 0.000 2.673 74 V HA 0.017 4.140 4.120 0.004 0.000 0.303 74 V C 0.616 176.714 176.094 0.007 0.000 1.046 74 V CA 0.632 62.942 62.300 0.017 0.000 1.126 74 V CB -0.106 31.730 31.823 0.021 0.000 0.934 74 V HN 0.752 nan 8.190 nan 0.000 0.487 75 N N 1.435 120.136 118.700 0.003 0.000 2.925 75 N HA -0.138 4.605 4.740 0.004 0.000 0.244 75 N C 0.113 175.618 175.510 -0.008 0.000 1.000 75 N CA 0.994 54.042 53.050 -0.003 0.000 0.895 75 N CB -0.600 37.885 38.487 -0.003 0.000 1.119 75 N HN 0.776 nan 8.380 nan 0.000 0.569 76 E N 0.538 120.733 120.200 -0.009 0.000 2.222 76 E HA 0.438 4.791 4.350 0.004 0.000 0.272 76 E C -2.198 174.389 176.600 -0.022 0.000 0.982 76 E CA -1.681 54.710 56.400 -0.014 0.000 0.842 76 E CB 0.942 30.635 29.700 -0.011 0.000 1.144 76 E HN 0.020 nan 8.360 nan 0.000 0.397 77 P HA 0.016 nan 4.420 nan 0.000 0.269 77 P C 0.036 177.303 177.300 -0.056 0.000 1.215 77 P CA -0.392 62.685 63.100 -0.039 0.000 0.780 77 P CB 0.405 32.082 31.700 -0.038 0.000 0.898 78 L N 2.032 123.213 121.223 -0.070 0.000 2.384 78 L HA 0.406 4.749 4.340 0.004 0.000 0.258 78 L C -0.202 176.578 176.870 -0.149 0.000 1.266 78 L CA 0.094 54.872 54.840 -0.103 0.000 1.162 78 L CB -1.505 40.494 42.059 -0.100 0.000 1.375 78 L HN 0.353 nan 8.230 nan 0.000 0.420 79 A N 5.098 127.827 122.820 -0.152 0.000 2.893 79 A HA 0.583 4.905 4.320 0.004 0.000 0.333 79 A C -1.834 175.628 177.584 -0.203 0.000 1.152 79 A CA -0.965 50.963 52.037 -0.181 0.000 0.782 79 A CB 0.344 19.283 19.000 -0.102 0.000 1.108 79 A HN 0.480 nan 8.150 nan 0.000 0.469 80 P HA -0.199 nan 4.420 nan 0.000 0.216 80 P C 1.667 178.923 177.300 -0.074 0.000 1.154 80 P CA 1.492 64.409 63.100 -0.304 0.000 0.865 80 P CB 0.109 31.346 31.700 -0.772 0.000 0.789 81 V N -0.096 119.790 119.914 -0.046 0.000 2.295 81 V HA -0.216 3.906 4.120 0.004 0.000 0.246 81 V C 2.542 178.658 176.094 0.037 0.000 1.049 81 V CA 2.428 64.770 62.300 0.070 0.000 1.024 81 V CB -1.523 30.362 31.823 0.104 0.000 0.648 81 V HN 0.160 nan 8.190 nan 0.000 0.447 82 S N -0.062 115.635 115.700 -0.004 0.000 2.382 82 S HA -0.126 4.347 4.470 0.004 0.000 0.228 82 S C 1.907 176.506 174.600 -0.002 0.000 1.027 82 S CA 1.090 59.285 58.200 -0.007 0.000 0.991 82 S CB -0.359 62.827 63.200 -0.023 0.000 0.823 82 S HN 0.309 nan 8.310 nan 0.000 0.469 83 L N 2.128 123.347 121.223 -0.006 0.000 2.046 83 L HA -0.034 4.308 4.340 0.004 0.000 0.208 83 L C 2.545 179.446 176.870 0.053 0.000 1.077 83 L CA 1.722 56.570 54.840 0.013 0.000 0.747 83 L CB -1.171 40.890 42.059 0.003 0.000 0.896 83 L HN 0.292 nan 8.230 nan 0.000 0.432 84 E N -0.349 119.900 120.200 0.082 0.000 2.106 84 E HA -0.173 4.180 4.350 0.004 0.000 0.192 84 E C 2.033 178.683 176.600 0.083 0.000 0.984 84 E CA 1.243 57.727 56.400 0.140 0.000 0.806 84 E CB 0.225 30.034 29.700 0.181 0.000 0.750 84 E HN 0.434 nan 8.360 nan 0.000 0.458 85 A N 1.524 124.367 122.820 0.040 0.000 1.930 85 A HA -0.130 4.193 4.320 0.004 0.000 0.217 85 A C 2.253 179.803 177.584 -0.057 0.000 1.175 85 A CA 1.554 53.585 52.037 -0.010 0.000 0.627 85 A CB -0.555 18.444 19.000 -0.001 0.000 0.815 85 A HN 0.343 nan 8.150 nan 0.000 0.443 86 M N -0.123 119.455 119.600 -0.035 0.000 2.086 86 M HA -0.095 4.387 4.480 0.004 0.000 0.261 86 M C 1.954 178.202 176.300 -0.087 0.000 1.067 86 M CA 1.759 57.025 55.300 -0.056 0.000 1.116 86 M CB -0.666 31.915 32.600 -0.031 0.000 1.348 86 M HN 0.429 nan 8.290 nan 0.000 0.407 87 L N 0.277 121.482 121.223 -0.029 0.000 2.083 87 L HA -0.150 4.193 4.340 0.004 0.000 0.209 87 L C 2.757 179.488 176.870 -0.232 0.000 1.083 87 L CA 1.120 55.977 54.840 0.029 0.000 0.752 87 L CB -1.074 41.157 42.059 0.286 0.000 0.899 87 L HN 0.366 nan 8.230 nan 0.000 0.433 88 A N 0.494 122.998 122.820 -0.527 0.000 1.940 88 A HA -0.268 4.055 4.320 0.004 0.000 0.219 88 A C 2.386 179.687 177.584 -0.472 0.000 1.176 88 A CA 2.139 53.556 52.037 -1.035 0.000 0.631 88 A CB -0.412 18.152 19.000 -0.726 0.000 0.814 88 A HN 0.405 nan 8.150 nan 0.000 0.446 89 K N -1.049 119.190 120.400 -0.268 0.000 2.116 89 K HA -0.075 4.248 4.320 0.004 0.000 0.203 89 K C 2.015 178.502 176.600 -0.188 0.000 1.052 89 K CA 0.749 56.932 56.287 -0.174 0.000 0.952 89 K CB -0.074 32.352 32.500 -0.122 0.000 0.729 89 K HN 0.200 nan 8.250 nan 0.000 0.446 90 R N -0.106 120.236 120.500 -0.264 0.000 2.115 90 R HA -0.070 4.272 4.340 0.004 0.000 0.230 90 R C 1.134 177.151 176.300 -0.472 0.000 1.111 90 R CA 1.070 56.923 56.100 -0.412 0.000 0.976 90 R CB -0.315 29.601 30.300 -0.640 0.000 0.870 90 R HN 0.264 nan 8.270 nan 0.000 0.445 91 F N -0.184 119.721 119.950 -0.074 0.000 2.639 91 F HA 0.086 4.615 4.527 0.004 0.000 0.300 91 F C 1.911 177.718 175.800 0.011 0.000 1.109 91 F CA -0.608 57.397 58.000 0.009 0.000 1.335 91 F CB -0.541 38.538 39.000 0.132 0.000 1.014 91 F HN 0.042 nan 8.300 nan 0.000 0.537 92 C N -1.057 118.277 119.300 0.057 0.000 2.432 92 C HA -0.058 4.404 4.460 0.004 0.000 0.280 92 C C 2.229 177.266 174.990 0.078 0.000 1.353 92 C CA 0.483 59.537 59.018 0.060 0.000 1.766 92 C CB -1.366 26.373 27.740 -0.002 0.000 1.924 92 C HN 0.541 nan 8.230 nan 0.000 0.509 93 L N 1.450 122.714 121.223 0.068 0.000 2.127 93 L HA 0.164 4.507 4.340 0.004 0.000 0.203 93 L C 3.175 180.100 176.870 0.091 0.000 1.080 93 L CA 1.236 56.113 54.840 0.062 0.000 0.768 93 L CB -0.742 41.340 42.059 0.038 0.000 0.924 93 L HN 0.305 nan 8.230 nan 0.000 0.444 94 A N 0.065 122.967 122.820 0.137 0.000 1.969 94 A HA 0.242 4.565 4.320 0.004 0.000 0.218 94 A C 1.263 178.928 177.584 0.137 0.000 1.169 94 A CA 1.118 53.245 52.037 0.150 0.000 0.635 94 A CB -0.606 18.530 19.000 0.225 0.000 0.810 94 A HN 0.496 nan 8.150 nan 0.000 0.445 95 G N -2.346 106.556 108.800 0.170 0.000 3.353 95 G HA2 -0.057 3.906 3.960 0.004 0.000 0.682 95 G HA3 -0.057 3.906 3.960 0.004 0.000 0.682 95 G C -0.533 174.488 174.900 0.203 0.000 1.192 95 G CA -0.211 44.982 45.100 0.154 0.000 1.111 95 G HN 0.727 nan 8.290 nan 0.000 0.493 96 Y N 3.075 123.425 120.300 0.083 0.000 2.603 96 Y HA 0.569 5.121 4.550 0.004 0.000 0.341 96 Y C 0.884 176.803 175.900 0.033 0.000 1.272 96 Y CA 0.810 58.950 58.100 0.067 0.000 1.891 96 Y CB 0.089 38.616 38.460 0.111 0.000 1.910 96 Y HN 0.844 nan 8.280 nan 0.000 0.432 97 T N 0.541 115.059 114.554 -0.060 0.000 2.661 97 T HA 0.556 4.908 4.350 0.004 0.000 0.305 97 T C 0.304 174.954 174.700 -0.083 0.000 1.441 97 T CA 0.110 62.157 62.100 -0.089 0.000 0.999 97 T CB 0.407 69.269 68.868 -0.009 0.000 1.650 97 T HN 0.844 nan 8.240 nan 0.000 0.489 98 G N 0.873 109.640 108.800 -0.055 0.000 2.594 98 G HA2 -0.253 3.709 3.960 0.004 0.000 0.297 98 G HA3 -0.253 3.709 3.960 0.004 0.000 0.297 98 G C 1.040 175.908 174.900 -0.055 0.000 1.273 98 G CA 0.672 45.746 45.100 -0.044 0.000 0.974 98 G HN 1.028 nan 8.290 nan 0.000 0.552 99 L N 0.217 121.412 121.223 -0.045 0.000 2.042 99 L HA -0.090 4.252 4.340 0.004 0.000 0.210 99 L C 3.093 179.905 176.870 -0.097 0.000 1.076 99 L CA 1.817 56.631 54.840 -0.044 0.000 0.749 99 L CB -0.629 41.415 42.059 -0.026 0.000 0.893 99 L HN 0.538 nan 8.230 nan 0.000 0.432 100 I N -0.353 120.122 120.570 -0.159 0.000 2.208 100 I HA -0.314 3.859 4.170 0.004 0.000 0.245 100 I C 2.852 178.804 176.117 -0.275 0.000 1.097 100 I CA 1.255 62.373 61.300 -0.302 0.000 1.363 100 I CB -0.281 37.485 38.000 -0.390 0.000 1.051 100 I HN 0.239 nan 8.210 nan 0.000 0.413 101 R N 0.996 121.340 120.500 -0.261 0.000 2.092 101 R HA -0.073 4.270 4.340 0.004 0.000 0.231 101 R C 2.212 178.406 176.300 -0.178 0.000 1.119 101 R CA 1.482 57.373 56.100 -0.348 0.000 0.970 101 R CB -0.283 29.800 30.300 -0.361 0.000 0.864 101 R HN 0.235 nan 8.270 nan 0.000 0.440 102 M N -0.608 118.935 119.600 -0.094 0.000 2.159 102 M HA -0.098 4.385 4.480 0.004 0.000 0.263 102 M C 2.201 178.492 176.300 -0.015 0.000 1.063 102 M CA 1.851 57.139 55.300 -0.021 0.000 1.110 102 M CB -0.260 32.364 32.600 0.041 0.000 1.374 102 M HN 0.312 nan 8.290 nan 0.000 0.411 103 A N 0.415 123.215 122.820 -0.033 0.000 1.858 103 A HA -0.079 4.244 4.320 0.004 0.000 0.216 103 A C 2.370 179.965 177.584 0.017 0.000 1.190 103 A CA 1.950 53.983 52.037 -0.007 0.000 0.617 103 A CB -1.148 17.829 19.000 -0.039 0.000 0.827 103 A HN 0.485 nan 8.150 nan 0.000 0.443 104 A N -0.212 122.612 122.820 0.007 0.000 1.948 104 A HA 0.070 4.392 4.320 0.004 0.000 0.220 104 A C 2.457 180.087 177.584 0.076 0.000 1.177 104 A CA 2.336 54.427 52.037 0.089 0.000 0.636 104 A CB -0.967 18.141 19.000 0.180 0.000 0.815 104 A HN 1.133 nan 8.150 nan 0.000 0.449 105 A N -0.670 122.162 122.820 0.020 0.000 1.930 105 A HA 0.183 4.506 4.320 0.004 0.000 0.217 105 A C 2.378 179.964 177.584 0.003 0.000 1.175 105 A CA 1.740 53.782 52.037 0.009 0.000 0.627 105 A CB -1.249 17.726 19.000 -0.042 0.000 0.815 105 A HN 0.718 nan 8.150 nan 0.000 0.443 106 G N 0.119 108.925 108.800 0.010 0.000 2.418 106 G HA2 -0.181 3.781 3.960 0.004 0.000 0.217 106 G HA3 -0.181 3.781 3.960 0.004 0.000 0.217 106 G C 1.513 176.457 174.900 0.073 0.000 1.158 106 G CA 1.127 46.247 45.100 0.033 0.000 0.771 106 G HN 0.473 nan 8.290 nan 0.000 0.545 107 I N 0.646 121.266 120.570 0.084 0.000 2.202 107 I HA -0.128 4.045 4.170 0.004 0.000 0.242 107 I C 2.426 178.602 176.117 0.099 0.000 1.091 107 I CA 1.496 62.853 61.300 0.095 0.000 1.368 107 I CB -0.244 37.816 38.000 0.100 0.000 1.058 107 I HN 0.163 nan 8.210 nan 0.000 0.410 108 D N 0.976 121.447 120.400 0.118 0.000 2.106 108 D HA -0.243 4.400 4.640 0.004 0.000 0.191 108 D C 2.352 178.793 176.300 0.235 0.000 0.997 108 D CA 1.808 55.916 54.000 0.180 0.000 0.834 108 D CB -0.002 40.930 40.800 0.219 0.000 0.956 108 D HN 0.161 nan 8.370 nan 0.000 0.448 109 M N -0.026 119.662 119.600 0.146 0.000 2.149 109 M HA -0.165 4.317 4.480 0.004 0.000 0.261 109 M C 2.372 178.747 176.300 0.125 0.000 1.064 109 M CA 1.582 56.947 55.300 0.109 0.000 1.102 109 M CB -0.346 32.242 32.600 -0.021 0.000 1.369 109 M HN 0.149 nan 8.290 nan 0.000 0.408 110 A N 0.343 123.230 122.820 0.112 0.000 1.929 110 A HA 0.056 4.379 4.320 0.004 0.000 0.216 110 A C 2.411 180.035 177.584 0.067 0.000 1.176 110 A CA 1.630 53.729 52.037 0.103 0.000 0.628 110 A CB -0.820 18.257 19.000 0.128 0.000 0.816 110 A HN 0.479 nan 8.150 nan 0.000 0.444 111 A N -1.256 121.595 122.820 0.052 0.000 1.908 111 A HA -0.188 4.135 4.320 0.004 0.000 0.218 111 A C 1.992 179.541 177.584 -0.059 0.000 1.181 111 A CA 1.432 53.445 52.037 -0.039 0.000 0.627 111 A CB -0.890 18.045 19.000 -0.109 0.000 0.818 111 A HN 0.751 nan 8.150 nan 0.000 0.445 112 W N -0.283 121.005 121.300 -0.020 0.000 2.418 112 W HA -0.042 4.621 4.660 0.004 0.000 0.292 112 W C 2.019 178.500 176.519 -0.063 0.000 1.213 112 W CA 1.093 58.417 57.345 -0.034 0.000 1.283 112 W CB -0.185 29.248 29.460 -0.045 0.000 1.119 112 W HN 0.570 nan 8.180 nan 0.000 0.542 113 D N -0.076 120.408 120.400 0.139 0.000 2.117 113 D HA -0.196 4.446 4.640 0.004 0.000 0.197 113 D C 2.172 178.458 176.300 -0.023 0.000 0.987 113 D CA 2.057 56.066 54.000 0.015 0.000 0.829 113 D CB -0.290 40.492 40.800 -0.030 0.000 0.961 113 D HN -0.007 nan 8.370 nan 0.000 0.460 114 A N -0.052 122.748 122.820 -0.033 0.000 1.898 114 A HA -0.069 4.254 4.320 0.004 0.000 0.216 114 A C 2.121 179.672 177.584 -0.055 0.000 1.181 114 A CA 1.100 53.097 52.037 -0.067 0.000 0.620 114 A CB -0.900 18.059 19.000 -0.068 0.000 0.819 114 A HN 0.382 nan 8.150 nan 0.000 0.442 115 L N 0.197 121.401 121.223 -0.033 0.000 2.127 115 L HA -0.071 4.272 4.340 0.004 0.000 0.211 115 L C 2.356 179.287 176.870 0.101 0.000 1.089 115 L CA 2.043 56.882 54.840 -0.003 0.000 0.757 115 L CB -0.995 41.026 42.059 -0.062 0.000 0.899 115 L HN 0.333 nan 8.230 nan 0.000 0.434 116 G N -1.343 107.517 108.800 0.099 0.000 2.403 116 G HA2 -0.214 3.748 3.960 0.004 0.000 0.216 116 G HA3 -0.214 3.748 3.960 0.004 0.000 0.216 116 G C 1.717 176.643 174.900 0.044 0.000 1.154 116 G CA 0.555 45.717 45.100 0.103 0.000 0.784 116 G HN 0.361 nan 8.290 nan 0.000 0.538 117 K N 0.005 120.395 120.400 -0.018 0.000 2.057 117 K HA -0.003 4.320 4.320 0.004 0.000 0.207 117 K C 2.537 179.091 176.600 -0.077 0.000 1.049 117 K CA 0.970 57.226 56.287 -0.052 0.000 0.931 117 K CB -0.321 32.128 32.500 -0.086 0.000 0.714 117 K HN 0.158 nan 8.250 nan 0.000 0.440 118 V N 1.142 120.975 119.914 -0.134 0.000 2.392 118 V HA -0.238 3.884 4.120 0.004 0.000 0.249 118 V C 1.706 177.603 176.094 -0.329 0.000 1.059 118 V CA 1.665 63.811 62.300 -0.257 0.000 1.051 118 V CB -0.522 31.071 31.823 -0.382 0.000 0.658 118 V HN 0.384 nan 8.190 nan 0.000 0.455 119 H N -0.655 118.409 119.070 -0.010 0.000 2.529 119 H HA 0.215 4.774 4.556 0.004 0.000 0.277 119 H C 0.757 176.086 175.328 0.002 0.000 1.004 119 H CA 0.063 56.111 56.048 -0.001 0.000 1.167 119 H CB 0.035 29.803 29.762 0.010 0.000 1.445 119 H HN 0.567 nan 8.280 nan 0.000 0.554 120 E N 1.009 121.244 120.200 0.058 0.000 2.328 120 E HA -0.176 4.176 4.350 0.004 0.000 0.233 120 E C -0.224 176.410 176.600 0.057 0.000 1.219 120 E CA 0.697 57.120 56.400 0.040 0.000 0.717 120 E CB -1.096 28.620 29.700 0.026 0.000 1.210 120 E HN 0.231 nan 8.360 nan 0.000 0.381 121 T N -0.429 114.169 114.554 0.074 0.000 2.909 121 T HA 0.461 4.813 4.350 0.004 0.000 0.299 121 T C -2.776 171.962 174.700 0.063 0.000 1.073 121 T CA -2.152 59.989 62.100 0.068 0.000 0.999 121 T CB 1.753 70.667 68.868 0.076 0.000 1.098 121 T HN -0.220 nan 8.240 nan 0.000 0.477 122 P HA 0.113 nan 4.420 nan 0.000 0.267 122 P C 0.905 178.258 177.300 0.088 0.000 1.200 122 P CA -0.409 62.755 63.100 0.106 0.000 0.772 122 P CB 0.466 32.256 31.700 0.151 0.000 0.855 123 L N 5.310 126.525 121.223 -0.013 0.000 2.012 123 L HA -0.170 4.172 4.340 0.004 0.000 0.210 123 L C 2.231 179.130 176.870 0.047 0.000 1.073 123 L CA 1.851 56.651 54.840 -0.067 0.000 0.748 123 L CB -1.287 40.550 42.059 -0.369 0.000 0.891 123 L HN 0.206 nan 8.230 nan 0.000 0.431 124 V N -0.139 119.925 119.914 0.251 0.000 2.324 124 V HA -0.371 3.751 4.120 0.004 0.000 0.250 124 V C 2.586 178.711 176.094 0.053 0.000 1.060 124 V CA 2.481 64.860 62.300 0.132 0.000 1.042 124 V CB -0.456 31.426 31.823 0.099 0.000 0.650 124 V HN 0.657 nan 8.190 nan 0.000 0.450 125 K N -0.664 119.774 120.400 0.063 0.000 2.155 125 K HA -0.078 4.244 4.320 0.004 0.000 0.203 125 K C 1.979 178.599 176.600 0.033 0.000 1.052 125 K CA 1.408 57.717 56.287 0.037 0.000 0.948 125 K CB -0.271 32.249 32.500 0.034 0.000 0.728 125 K HN 0.427 nan 8.250 nan 0.000 0.448 126 L N 0.989 122.242 121.223 0.050 0.000 2.275 126 L HA -0.085 4.258 4.340 0.004 0.000 0.215 126 L C 1.641 178.550 176.870 0.064 0.000 1.119 126 L CA 1.152 56.033 54.840 0.068 0.000 0.790 126 L CB -0.102 42.040 42.059 0.138 0.000 0.919 126 L HN 0.044 nan 8.230 nan 0.000 0.443 127 L N -0.201 121.030 121.223 0.014 0.000 2.478 127 L HA 0.267 4.609 4.340 0.004 0.000 0.223 127 L C 1.703 178.572 176.870 -0.002 0.000 1.140 127 L CA 1.102 55.923 54.840 -0.030 0.000 0.842 127 L CB -0.852 41.152 42.059 -0.092 0.000 0.953 127 L HN 0.455 nan 8.230 nan 0.000 0.452 128 G N -1.910 106.896 108.800 0.009 0.000 2.148 128 G HA2 -0.067 3.896 3.960 0.004 0.000 0.203 128 G HA3 -0.067 3.896 3.960 0.004 0.000 0.203 128 G C 0.345 175.249 174.900 0.007 0.000 0.993 128 G CA 0.162 45.268 45.100 0.010 0.000 0.661 128 G HN 0.681 nan 8.290 nan 0.000 0.518 129 A N -0.599 122.225 122.820 0.006 0.000 2.387 129 A HA 0.845 5.168 4.320 0.004 0.000 0.298 129 A C -0.155 177.428 177.584 -0.001 0.000 1.165 129 A CA -0.691 51.348 52.037 0.003 0.000 0.814 129 A CB 0.963 19.965 19.000 0.004 0.000 1.357 129 A HN 0.198 nan 8.150 nan 0.000 0.443 130 N N 0.236 118.932 118.700 -0.008 0.000 2.487 130 N HA 0.528 5.271 4.740 0.004 0.000 0.292 130 N C -0.013 175.478 175.510 -0.032 0.000 1.108 130 N CA 0.071 53.111 53.050 -0.016 0.000 0.956 130 N CB 1.681 40.158 38.487 -0.017 0.000 1.176 130 N HN 0.830 nan 8.380 nan 0.000 0.484 131 A N 1.752 124.544 122.820 -0.047 0.000 2.462 131 A HA 0.384 4.707 4.320 0.004 0.000 0.243 131 A C 0.421 177.962 177.584 -0.072 0.000 1.076 131 A CA -0.029 51.959 52.037 -0.082 0.000 0.773 131 A CB 0.126 19.062 19.000 -0.106 0.000 1.010 131 A HN 0.816 nan 8.150 nan 0.000 0.493 132 R N 1.473 121.924 120.500 -0.082 0.000 2.774 132 R HA 0.706 5.049 4.340 0.004 0.000 0.272 132 R C -3.286 172.963 176.300 -0.084 0.000 1.000 132 R CA -1.843 54.217 56.100 -0.067 0.000 0.906 132 R CB 1.008 31.280 30.300 -0.047 0.000 1.227 132 R HN 0.395 nan 8.270 nan 0.000 0.468 133 P HA 0.170 nan 4.420 nan 0.000 0.279 133 P C -0.813 176.444 177.300 -0.072 0.000 1.239 133 P CA -0.573 62.475 63.100 -0.086 0.000 0.789 133 P CB 1.186 32.840 31.700 -0.077 0.000 0.933 134 V N 3.668 123.544 119.914 -0.064 0.000 2.448 134 V HA 0.219 4.342 4.120 0.004 0.000 0.295 134 V C 0.603 176.694 176.094 -0.004 0.000 1.025 134 V CA -0.850 61.428 62.300 -0.036 0.000 0.859 134 V CB 1.119 32.940 31.823 -0.003 0.000 0.988 134 V HN 0.592 nan 8.190 nan 0.000 0.431 135 Q N 3.590 123.336 119.800 -0.091 0.000 2.286 135 Q HA 0.527 4.869 4.340 0.004 0.000 0.290 135 Q C -0.162 175.938 176.000 0.167 0.000 1.049 135 Q CA 0.030 55.775 55.803 -0.096 0.000 0.923 135 Q CB 0.779 29.186 28.738 -0.552 0.000 1.183 135 Q HN 0.844 nan 8.270 nan 0.000 0.383 136 A N 3.226 126.315 122.820 0.448 0.000 2.380 136 A HA 0.676 4.999 4.320 0.004 0.000 0.315 136 A C -1.484 176.491 177.584 0.652 0.000 1.101 136 A CA -0.921 51.462 52.037 0.576 0.000 0.771 136 A CB 1.020 20.370 19.000 0.583 0.000 1.287 136 A HN 0.772 nan 8.150 nan 0.000 0.436 137 Y N -0.471 119.952 120.300 0.205 0.000 2.429 137 Y HA 0.682 5.235 4.550 0.004 0.000 0.342 137 Y C -0.620 175.001 175.900 -0.465 0.000 1.004 137 Y CA -1.495 56.472 58.100 -0.222 0.000 1.075 137 Y CB 1.171 39.269 38.460 -0.604 0.000 1.214 137 Y HN 0.519 nan 8.280 nan 0.000 0.455 138 D N 1.913 121.948 120.400 -0.609 0.000 2.317 138 D HA 0.176 4.819 4.640 0.004 0.000 0.252 138 D C -0.804 175.076 176.300 -0.700 0.000 1.174 138 D CA 0.249 53.737 54.000 -0.853 0.000 0.866 138 D CB 1.273 41.478 40.800 -0.992 0.000 1.127 138 D HN 0.595 nan 8.370 nan 0.000 0.467 139 S N 3.053 118.419 115.700 -0.557 0.000 2.411 139 S HA 0.271 4.744 4.470 0.004 0.000 0.294 139 S C -0.413 174.040 174.600 -0.245 0.000 1.115 139 S CA -0.381 57.618 58.200 -0.335 0.000 1.071 139 S CB 0.057 63.126 63.200 -0.219 0.000 0.967 139 S HN 0.466 nan 8.310 nan 0.000 0.488 140 H N 1.243 120.238 119.070 -0.125 0.000 3.247 140 H HA 0.687 5.245 4.556 0.005 0.000 0.262 140 H C 0.597 175.872 175.328 -0.088 0.000 1.646 140 H CA -1.067 54.890 56.048 -0.151 0.000 1.600 140 H CB 1.268 30.926 29.762 -0.173 0.000 1.635 140 H HN 0.637 nan 8.280 nan 0.000 0.915 141 S N -0.179 115.571 115.700 0.084 0.000 3.081 141 S HA 0.281 4.754 4.470 0.004 0.000 0.316 141 S C -0.800 173.863 174.600 0.105 0.000 1.089 141 S CA -0.895 57.346 58.200 0.069 0.000 0.897 141 S CB 0.498 63.717 63.200 0.032 0.000 1.358 141 S HN 0.357 nan 8.310 nan 0.000 0.678 142 L N 2.145 123.457 121.223 0.148 0.000 2.384 142 L HA 0.401 4.744 4.340 0.004 0.000 0.258 142 L C -0.293 176.716 176.870 0.232 0.000 1.266 142 L CA 0.161 55.070 54.840 0.115 0.000 1.162 142 L CB -0.667 41.385 42.059 -0.012 0.000 1.375 142 L HN 0.562 nan 8.230 nan 0.000 0.420 143 D N 2.326 122.857 120.400 0.218 0.000 2.366 143 D HA 0.260 4.902 4.640 0.004 0.000 0.205 143 D C 1.085 177.459 176.300 0.125 0.000 1.022 143 D CA 0.948 55.058 54.000 0.183 0.000 0.868 143 D CB 0.368 41.224 40.800 0.094 0.000 0.953 143 D HN 0.559 nan 8.370 nan 0.000 0.514 144 G N 0.237 109.130 108.800 0.155 0.000 2.730 144 G HA2 -0.236 3.727 3.960 0.004 0.000 0.686 144 G HA3 -0.236 3.727 3.960 0.004 0.000 0.686 144 G C 0.860 175.755 174.900 -0.008 0.000 1.343 144 G CA -0.421 44.700 45.100 0.035 0.000 0.826 144 G HN 0.019 nan 8.290 nan 0.000 0.582 145 V N 2.202 122.075 119.914 -0.068 0.000 2.295 145 V HA -0.201 3.922 4.120 0.004 0.000 0.246 145 V C 3.070 179.137 176.094 -0.044 0.000 1.049 145 V CA 2.833 65.093 62.300 -0.066 0.000 1.024 145 V CB -0.598 31.173 31.823 -0.086 0.000 0.648 145 V HN 1.020 nan 8.190 nan 0.000 0.447 146 K N 0.796 121.174 120.400 -0.036 0.000 1.985 146 K HA -0.202 4.121 4.320 0.004 0.000 0.210 146 K C 2.239 178.825 176.600 -0.024 0.000 1.047 146 K CA 2.136 58.406 56.287 -0.028 0.000 0.932 146 K CB -0.779 31.709 32.500 -0.020 0.000 0.716 146 K HN 0.362 nan 8.250 nan 0.000 0.439 147 L N 1.535 122.752 121.223 -0.010 0.000 2.093 147 L HA -0.009 4.333 4.340 0.004 0.000 0.208 147 L C 2.566 179.395 176.870 -0.068 0.000 1.085 147 L CA 1.985 56.815 54.840 -0.017 0.000 0.755 147 L CB -0.780 41.299 42.059 0.033 0.000 0.904 147 L HN 0.362 nan 8.230 nan 0.000 0.435 148 A N -1.424 121.372 122.820 -0.039 0.000 1.877 148 A HA -0.214 4.109 4.320 0.004 0.000 0.216 148 A C 2.258 179.810 177.584 -0.053 0.000 1.186 148 A CA 2.395 54.410 52.037 -0.036 0.000 0.620 148 A CB -1.219 17.787 19.000 0.010 0.000 0.822 148 A HN 0.498 nan 8.150 nan 0.000 0.443 149 T N -0.308 114.213 114.554 -0.055 0.000 2.777 149 T HA -0.115 4.237 4.350 0.004 0.000 0.266 149 T C 1.786 176.438 174.700 -0.080 0.000 1.040 149 T CA 1.377 63.437 62.100 -0.068 0.000 1.141 149 T CB -0.244 68.587 68.868 -0.062 0.000 0.868 149 T HN 0.581 nan 8.240 nan 0.000 0.444 150 E N 1.109 121.263 120.200 -0.076 0.000 2.033 150 E HA -0.163 4.190 4.350 0.004 0.000 0.199 150 E C 2.584 179.119 176.600 -0.109 0.000 1.011 150 E CA 1.127 57.482 56.400 -0.075 0.000 0.815 150 E CB -0.131 29.534 29.700 -0.059 0.000 0.755 150 E HN 0.381 nan 8.360 nan 0.000 0.451 151 R N -0.047 120.334 120.500 -0.199 0.000 2.127 151 R HA -0.132 4.211 4.340 0.004 0.000 0.238 151 R C 2.238 178.442 176.300 -0.159 0.000 1.134 151 R CA 1.072 56.946 56.100 -0.377 0.000 0.975 151 R CB -0.204 29.590 30.300 -0.844 0.000 0.865 151 R HN 0.121 nan 8.270 nan 0.000 0.447 152 A N 0.226 123.016 122.820 -0.049 0.000 1.970 152 A HA -0.038 4.284 4.320 0.004 0.000 0.216 152 A C 2.253 179.794 177.584 -0.072 0.000 1.170 152 A CA 0.802 52.850 52.037 0.018 0.000 0.645 152 A CB -0.159 18.808 19.000 -0.056 0.000 0.816 152 A HN 0.109 nan 8.150 nan 0.000 0.447 153 V N -0.230 119.631 119.914 -0.089 0.000 2.379 153 V HA -0.183 3.940 4.120 0.004 0.000 0.245 153 V C 2.753 178.836 176.094 -0.019 0.000 1.044 153 V CA 2.447 64.696 62.300 -0.086 0.000 1.036 153 V CB -0.902 30.874 31.823 -0.078 0.000 0.664 153 V HN 0.609 nan 8.190 nan 0.000 0.453 154 T N 0.481 115.033 114.554 -0.004 0.000 2.720 154 T HA -0.196 4.157 4.350 0.004 0.000 0.268 154 T C 2.053 176.822 174.700 0.115 0.000 1.037 154 T CA 1.589 63.711 62.100 0.037 0.000 1.144 154 T CB -0.478 68.397 68.868 0.012 0.000 0.864 154 T HN 0.564 nan 8.240 nan 0.000 0.444 155 A N 1.727 124.642 122.820 0.158 0.000 1.892 155 A HA 0.031 4.354 4.320 0.004 0.000 0.218 155 A C 2.700 180.521 177.584 0.394 0.000 1.188 155 A CA 2.112 54.339 52.037 0.316 0.000 0.631 155 A CB -1.294 17.881 19.000 0.291 0.000 0.822 155 A HN 0.531 nan 8.150 nan 0.000 0.447 156 A N -0.450 122.538 122.820 0.281 0.000 1.908 156 A HA -0.209 4.114 4.320 0.004 0.000 0.218 156 A C 1.909 179.596 177.584 0.172 0.000 1.181 156 A CA 1.819 54.020 52.037 0.274 0.000 0.627 156 A CB -0.609 18.420 19.000 0.049 0.000 0.818 156 A HN 0.661 nan 8.150 nan 0.000 0.445 157 E N -0.302 119.966 120.200 0.113 0.000 2.085 157 E HA -0.146 4.207 4.350 0.004 0.000 0.194 157 E C 1.484 178.131 176.600 0.078 0.000 0.994 157 E CA 1.193 57.638 56.400 0.075 0.000 0.801 157 E CB -0.271 29.461 29.700 0.053 0.000 0.743 157 E HN 0.646 nan 8.360 nan 0.000 0.453 158 L N -0.579 120.716 121.223 0.120 0.000 2.599 158 L HA 0.123 4.466 4.340 0.004 0.000 0.230 158 L C 1.377 178.208 176.870 -0.065 0.000 1.141 158 L CA 0.396 55.278 54.840 0.070 0.000 0.877 158 L CB 0.006 42.163 42.059 0.164 0.000 1.009 158 L HN 0.329 nan 8.230 nan 0.000 0.447 159 G N -0.899 107.900 108.800 -0.002 0.000 2.175 159 G HA2 -0.278 3.684 3.960 0.004 0.000 0.244 159 G HA3 -0.278 3.684 3.960 0.004 0.000 0.244 159 G C 0.153 174.988 174.900 -0.108 0.000 0.982 159 G CA -0.556 44.499 45.100 -0.076 0.000 0.641 159 G HN 0.149 nan 8.290 nan 0.000 0.527 160 F N 0.077 120.099 119.950 0.120 0.000 2.459 160 F HA 0.632 5.161 4.527 0.004 0.000 0.346 160 F C 1.591 177.432 175.800 0.068 0.000 1.128 160 F CA -0.214 57.843 58.000 0.095 0.000 1.268 160 F CB 0.900 39.942 39.000 0.070 0.000 1.161 160 F HN -0.125 nan 8.300 nan 0.000 0.583 161 R N 1.076 121.633 120.500 0.096 0.000 2.432 161 R HA 0.562 4.905 4.340 0.004 0.000 0.260 161 R C -0.793 174.905 176.300 -1.004 0.000 0.935 161 R CA -0.200 55.732 56.100 -0.280 0.000 1.080 161 R CB 0.449 30.732 30.300 -0.028 0.000 1.155 161 R HN 0.559 nan 8.270 nan 0.000 0.531 162 A N -0.442 121.854 122.820 -0.874 0.000 2.594 162 A HA 0.632 4.955 4.320 0.004 0.000 0.296 162 A C -1.238 176.082 177.584 -0.441 0.000 1.061 162 A CA -0.687 50.788 52.037 -0.937 0.000 0.689 162 A CB 1.212 19.689 19.000 -0.871 0.000 1.280 162 A HN 0.047 nan 8.150 nan 0.000 0.406 163 V N -1.174 118.569 119.914 -0.286 0.000 3.040 163 V HA 0.868 4.990 4.120 0.004 0.000 0.312 163 V C -0.589 175.279 176.094 -0.375 0.000 1.115 163 V CA -0.934 61.216 62.300 -0.250 0.000 0.998 163 V CB 1.833 33.593 31.823 -0.106 0.000 1.042 163 V HN 1.084 nan 8.190 nan 0.000 0.433 164 K N 1.268 121.461 120.400 -0.345 0.000 2.244 164 K HA 0.682 5.005 4.320 0.004 0.000 0.260 164 K C -0.768 175.717 176.600 -0.192 0.000 0.951 164 K CA -0.220 55.871 56.287 -0.326 0.000 0.826 164 K CB 1.919 34.288 32.500 -0.220 0.000 1.108 164 K HN 1.055 nan 8.250 nan 0.000 0.433 165 T N 2.646 117.112 114.554 -0.147 0.000 2.885 165 T HA 0.386 4.739 4.350 0.004 0.000 0.285 165 T C -1.162 173.497 174.700 -0.069 0.000 1.019 165 T CA -0.725 61.339 62.100 -0.060 0.000 1.010 165 T CB 0.990 69.847 68.868 -0.019 0.000 1.022 165 T HN 0.440 nan 8.240 nan 0.000 0.466 166 K N 3.591 123.971 120.400 -0.033 0.000 2.201 166 K HA 0.615 4.937 4.320 0.004 0.000 0.278 166 K C 0.080 176.600 176.600 -0.133 0.000 1.027 166 K CA -0.571 55.671 56.287 -0.074 0.000 0.909 166 K CB 0.382 32.864 32.500 -0.031 0.000 1.062 166 K HN 0.607 nan 8.250 nan 0.000 0.465 167 I N -2.200 118.217 120.570 -0.255 0.000 3.516 167 I HA 0.838 5.011 4.170 0.004 0.000 0.297 167 I C 0.264 176.189 176.117 -0.320 0.000 1.139 167 I CA -1.150 59.961 61.300 -0.315 0.000 1.020 167 I CB 2.042 39.876 38.000 -0.278 0.000 1.341 167 I HN 0.572 nan 8.210 nan 0.000 0.490 168 G N 0.574 109.302 108.800 -0.121 0.000 2.247 168 G HA2 -0.104 3.859 3.960 0.004 0.000 0.111 168 G HA3 -0.104 3.859 3.960 0.004 0.000 0.111 168 G C -0.680 174.170 174.900 -0.083 0.000 1.045 168 G CA -0.676 44.509 45.100 0.142 0.000 0.715 168 G HN 0.600 nan 8.290 nan 0.000 0.485 169 Y N -0.239 120.128 120.300 0.111 0.000 2.296 169 Y HA 0.340 4.893 4.550 0.004 0.000 0.343 169 Y C -0.202 175.732 175.900 0.055 0.000 1.292 169 Y CA -0.900 57.236 58.100 0.061 0.000 1.490 169 Y CB 0.255 38.738 38.460 0.039 0.000 1.359 169 Y HN 0.044 nan 8.280 nan 0.000 0.599 170 P HA -0.099 nan 4.420 nan 0.000 0.218 170 P C -0.559 176.804 177.300 0.104 0.000 1.148 170 P CA 1.700 64.869 63.100 0.116 0.000 0.822 170 P CB 0.189 31.942 31.700 0.088 0.000 0.784 171 A N -1.282 121.616 122.820 0.129 0.000 2.365 171 A HA 0.411 4.733 4.320 0.004 0.000 0.318 171 A C 0.761 178.415 177.584 0.117 0.000 1.091 171 A CA -0.580 51.511 52.037 0.090 0.000 0.763 171 A CB 0.710 19.741 19.000 0.052 0.000 1.248 171 A HN 0.026 nan 8.150 nan 0.000 0.442 172 L N 1.442 122.720 121.223 0.091 0.000 2.081 172 L HA -0.161 4.181 4.340 0.004 0.000 0.212 172 L C 1.324 178.243 176.870 0.082 0.000 1.080 172 L CA 2.747 57.649 54.840 0.104 0.000 0.754 172 L CB -0.657 41.443 42.059 0.069 0.000 0.893 172 L HN 0.844 nan 8.230 nan 0.000 0.433 173 D N -1.273 119.153 120.400 0.044 0.000 2.263 173 D HA -0.184 4.458 4.640 0.004 0.000 0.208 173 D C 2.161 178.448 176.300 -0.021 0.000 0.971 173 D CA 0.955 54.962 54.000 0.012 0.000 0.867 173 D CB 0.090 40.890 40.800 -0.001 0.000 0.929 173 D HN 0.544 nan 8.370 nan 0.000 0.492 174 Q N -0.095 119.684 119.800 -0.035 0.000 2.083 174 Q HA -0.103 4.240 4.340 0.004 0.000 0.198 174 Q C 1.468 177.378 176.000 -0.150 0.000 0.969 174 Q CA 0.956 56.645 55.803 -0.190 0.000 0.838 174 Q CB 0.173 28.735 28.738 -0.293 0.000 0.900 174 Q HN 0.202 nan 8.270 nan 0.000 0.436 175 D N 0.600 121.066 120.400 0.109 0.000 2.106 175 D HA -0.183 4.460 4.640 0.004 0.000 0.191 175 D C 1.760 178.101 176.300 0.068 0.000 0.997 175 D CA 1.142 55.264 54.000 0.204 0.000 0.834 175 D CB -0.161 40.785 40.800 0.243 0.000 0.956 175 D HN 0.201 nan 8.370 nan 0.000 0.448 176 L N 0.239 121.486 121.223 0.040 0.000 2.201 176 L HA -0.084 4.258 4.340 0.004 0.000 0.212 176 L C 2.421 179.280 176.870 -0.018 0.000 1.105 176 L CA 0.796 55.644 54.840 0.014 0.000 0.775 176 L CB -0.319 41.749 42.059 0.015 0.000 0.913 176 L HN -0.011 nan 8.230 nan 0.000 0.440 177 A N -0.270 122.521 122.820 -0.048 0.000 1.930 177 A HA -0.123 4.200 4.320 0.004 0.000 0.217 177 A C 2.316 179.858 177.584 -0.070 0.000 1.175 177 A CA 1.460 53.455 52.037 -0.070 0.000 0.627 177 A CB -0.642 18.295 19.000 -0.105 0.000 0.815 177 A HN 0.178 nan 8.150 nan 0.000 0.443 178 V N -0.424 119.445 119.914 -0.075 0.000 2.295 178 V HA -0.232 3.891 4.120 0.004 0.000 0.246 178 V C 2.570 178.646 176.094 -0.030 0.000 1.049 178 V CA 2.033 64.305 62.300 -0.047 0.000 1.024 178 V CB -0.828 30.999 31.823 0.007 0.000 0.648 178 V HN 0.362 nan 8.190 nan 0.000 0.447 179 V N -0.214 119.687 119.914 -0.022 0.000 2.343 179 V HA -0.265 3.858 4.120 0.004 0.000 0.247 179 V C 2.607 178.683 176.094 -0.030 0.000 1.051 179 V CA 2.129 64.413 62.300 -0.027 0.000 1.036 179 V CB -0.759 31.050 31.823 -0.022 0.000 0.654 179 V HN 0.467 nan 8.190 nan 0.000 0.451 180 R N -0.339 120.144 120.500 -0.028 0.000 2.073 180 R HA -0.147 4.196 4.340 0.004 0.000 0.234 180 R C 2.676 178.953 176.300 -0.038 0.000 1.134 180 R CA 1.669 57.752 56.100 -0.029 0.000 0.952 180 R CB -0.614 29.670 30.300 -0.026 0.000 0.850 180 R HN 0.455 nan 8.270 nan 0.000 0.433 181 S N 0.555 116.229 115.700 -0.044 0.000 2.382 181 S HA -0.078 4.394 4.470 0.004 0.000 0.228 181 S C 1.906 176.469 174.600 -0.062 0.000 1.027 181 S CA 0.938 59.108 58.200 -0.051 0.000 0.991 181 S CB -0.102 63.066 63.200 -0.053 0.000 0.823 181 S HN 0.187 nan 8.310 nan 0.000 0.469 182 I N 0.899 121.432 120.570 -0.062 0.000 2.163 182 I HA -0.147 4.025 4.170 0.004 0.000 0.240 182 I C 2.734 178.789 176.117 -0.103 0.000 1.081 182 I CA 1.449 62.697 61.300 -0.086 0.000 1.353 182 I CB -0.377 37.584 38.000 -0.064 0.000 1.054 182 I HN 0.249 nan 8.210 nan 0.000 0.407 183 R N 1.418 121.879 120.500 -0.065 0.000 2.094 183 R HA -0.240 4.103 4.340 0.004 0.000 0.239 183 R C 2.205 178.469 176.300 -0.060 0.000 1.137 183 R CA 1.947 58.017 56.100 -0.050 0.000 0.943 183 R CB -0.652 29.634 30.300 -0.023 0.000 0.850 183 R HN 0.409 nan 8.270 nan 0.000 0.433 184 Q N -0.731 119.037 119.800 -0.054 0.000 2.112 184 Q HA -0.145 4.197 4.340 0.004 0.000 0.206 184 Q C 2.117 178.076 176.000 -0.067 0.000 0.987 184 Q CA 1.972 57.745 55.803 -0.050 0.000 0.858 184 Q CB -0.273 28.440 28.738 -0.041 0.000 0.905 184 Q HN 0.517 nan 8.270 nan 0.000 0.420 185 A N 0.535 123.299 122.820 -0.092 0.000 1.930 185 A HA -0.068 4.255 4.320 0.004 0.000 0.215 185 A C 2.221 179.707 177.584 -0.162 0.000 1.176 185 A CA 1.329 53.298 52.037 -0.113 0.000 0.632 185 A CB -0.316 18.616 19.000 -0.113 0.000 0.819 185 A HN 0.302 nan 8.150 nan 0.000 0.445 186 V N -3.812 115.958 119.914 -0.240 0.000 3.354 186 V HA 0.534 4.656 4.120 0.004 0.000 0.258 186 V C 1.090 177.073 176.094 -0.185 0.000 1.159 186 V CA 0.291 62.366 62.300 -0.375 0.000 1.125 186 V CB -1.257 29.997 31.823 -0.948 0.000 0.774 186 V HN 1.631 nan 8.190 nan 0.000 0.464 187 G N 0.740 109.486 108.800 -0.091 0.000 2.663 187 G HA2 -0.153 3.809 3.960 0.004 0.000 0.686 187 G HA3 -0.153 3.809 3.960 0.004 0.000 0.686 187 G C -0.262 174.663 174.900 0.041 0.000 1.246 187 G CA -0.024 45.070 45.100 -0.010 0.000 0.795 187 G HN 0.246 nan 8.290 nan 0.000 0.627 188 D N 0.317 120.744 120.400 0.045 0.000 2.218 188 D HA -0.102 4.541 4.640 0.004 0.000 0.204 188 D C 1.877 178.223 176.300 0.077 0.000 0.976 188 D CA 1.964 55.995 54.000 0.052 0.000 0.853 188 D CB 0.047 40.867 40.800 0.033 0.000 0.939 188 D HN 0.732 nan 8.370 nan 0.000 0.481 189 D N 0.189 120.651 120.400 0.104 0.000 2.146 189 D HA -0.153 4.490 4.640 0.004 0.000 0.209 189 D C 0.861 177.247 176.300 0.143 0.000 0.973 189 D CA -0.300 53.765 54.000 0.108 0.000 0.860 189 D CB -0.849 40.010 40.800 0.098 0.000 1.015 189 D HN 0.013 nan 8.370 nan 0.000 0.465 190 F N 1.578 121.534 119.950 0.011 0.000 2.317 190 F HA 0.092 4.621 4.527 0.005 0.000 0.385 190 F C 1.197 176.967 175.800 -0.049 0.000 0.895 190 F CA 0.914 58.912 58.000 -0.003 0.000 1.133 190 F CB 0.416 39.407 39.000 -0.015 0.000 0.865 190 F HN 0.114 nan 8.300 nan 0.000 0.569 191 G N 6.495 115.065 108.800 -0.384 0.000 2.372 191 G HA2 0.506 4.468 3.960 0.004 0.000 0.283 191 G HA3 0.506 4.468 3.960 0.004 0.000 0.283 191 G C -0.986 173.753 174.900 -0.269 0.000 1.177 191 G CA -0.698 44.196 45.100 -0.345 0.000 0.842 191 G HN 0.698 nan 8.290 nan 0.000 0.503 192 I N 2.301 122.718 120.570 -0.255 0.000 2.493 192 I HA 0.205 4.377 4.170 0.004 0.000 0.279 192 I C -0.489 175.368 176.117 -0.433 0.000 1.045 192 I CA -0.444 60.713 61.300 -0.239 0.000 1.106 192 I CB 1.766 39.711 38.000 -0.092 0.000 1.216 192 I HN 0.252 nan 8.210 nan 0.000 0.459 193 M N 6.692 125.892 119.600 -0.668 0.000 2.277 193 M HA 0.485 4.968 4.480 0.004 0.000 0.350 193 M C -0.309 175.706 176.300 -0.476 0.000 1.180 193 M CA -0.562 54.203 55.300 -0.892 0.000 1.103 193 M CB 1.690 33.333 32.600 -1.594 0.000 1.577 193 M HN 0.365 nan 8.290 nan 0.000 0.459 194 V N -0.955 118.784 119.914 -0.291 0.000 2.680 194 V HA 0.799 4.921 4.120 0.004 0.000 0.309 194 V C -1.375 174.663 176.094 -0.093 0.000 1.052 194 V CA -0.682 61.502 62.300 -0.193 0.000 0.908 194 V CB 2.012 33.700 31.823 -0.224 0.000 1.001 194 V HN 0.770 nan 8.190 nan 0.000 0.431 195 D N 1.786 122.106 120.400 -0.133 0.000 2.593 195 D HA 0.419 5.061 4.640 0.004 0.000 0.251 195 D C -0.463 175.759 176.300 -0.130 0.000 1.140 195 D CA -0.404 53.571 54.000 -0.042 0.000 0.855 195 D CB 1.855 42.680 40.800 0.042 0.000 1.267 195 D HN 0.570 nan 8.370 nan 0.000 0.532 196 Y N 2.267 122.580 120.300 0.022 0.000 2.482 196 Y HA 0.187 4.739 4.550 0.004 0.000 0.270 196 Y C 1.066 176.958 175.900 -0.014 0.000 1.152 196 Y CA -0.069 58.026 58.100 -0.008 0.000 1.292 196 Y CB -0.035 38.419 38.460 -0.010 0.000 1.070 196 Y HN 0.501 nan 8.280 nan 0.000 0.528 197 N N 1.681 120.458 118.700 0.128 0.000 2.725 197 N HA -0.294 4.449 4.740 0.004 0.000 0.251 197 N C -0.266 175.286 175.510 0.070 0.000 1.031 197 N CA 1.375 54.474 53.050 0.082 0.000 0.720 197 N CB -1.192 37.334 38.487 0.065 0.000 0.930 197 N HN 0.611 nan 8.380 nan 0.000 0.543 198 Q N -3.390 116.453 119.800 0.071 0.000 2.452 198 Q HA -0.277 4.066 4.340 0.004 0.000 0.248 198 Q C 0.996 176.997 176.000 0.002 0.000 0.874 198 Q CA 1.269 57.088 55.803 0.027 0.000 1.208 198 Q CB -1.990 26.754 28.738 0.010 0.000 1.569 198 Q HN 0.746 nan 8.270 nan 0.000 0.579 199 S N -1.143 114.571 115.700 0.024 0.000 2.562 199 S HA 0.232 4.705 4.470 0.004 0.000 0.221 199 S C 0.662 175.221 174.600 -0.069 0.000 0.975 199 S CA -0.056 58.142 58.200 -0.004 0.000 0.918 199 S CB 0.267 63.492 63.200 0.040 0.000 0.772 199 S HN 0.352 nan 8.310 nan 0.000 0.531 200 L N 1.706 122.846 121.223 -0.138 0.000 2.303 200 L HA 0.601 4.943 4.340 0.004 0.000 0.266 200 L C -0.624 176.152 176.870 -0.156 0.000 1.011 200 L CA -1.297 53.434 54.840 -0.182 0.000 0.818 200 L CB 1.303 43.169 42.059 -0.322 0.000 1.326 200 L HN 0.131 nan 8.230 nan 0.000 0.435 201 D N -0.481 119.839 120.400 -0.133 0.000 2.348 201 D HA 0.240 4.883 4.640 0.004 0.000 0.249 201 D C 0.844 177.063 176.300 -0.134 0.000 1.110 201 D CA -0.707 53.225 54.000 -0.115 0.000 0.967 201 D CB 1.181 41.933 40.800 -0.080 0.000 1.139 201 D HN 0.139 nan 8.370 nan 0.000 0.466 202 V N 1.238 121.079 119.914 -0.121 0.000 2.250 202 V HA -0.189 3.933 4.120 0.004 0.000 0.250 202 V C -0.800 175.234 176.094 -0.100 0.000 1.060 202 V CA 2.228 64.456 62.300 -0.119 0.000 1.030 202 V CB -1.520 30.247 31.823 -0.094 0.000 0.643 202 V HN 0.699 nan 8.190 nan 0.000 0.445 203 P HA -0.112 nan 4.420 nan 0.000 0.217 203 P C 1.596 178.850 177.300 -0.076 0.000 1.150 203 P CA 2.050 65.112 63.100 -0.064 0.000 0.832 203 P CB -0.173 31.498 31.700 -0.048 0.000 0.787 204 A N 0.209 122.971 122.820 -0.097 0.000 1.930 204 A HA -0.039 4.284 4.320 0.004 0.000 0.217 204 A C 2.376 179.862 177.584 -0.164 0.000 1.175 204 A CA 1.964 53.931 52.037 -0.116 0.000 0.627 204 A CB -1.536 17.390 19.000 -0.125 0.000 0.815 204 A HN 0.191 nan 8.150 nan 0.000 0.443 205 A N 0.189 122.893 122.820 -0.194 0.000 1.883 205 A HA -0.136 4.187 4.320 0.004 0.000 0.217 205 A C 2.115 179.619 177.584 -0.132 0.000 1.186 205 A CA 1.646 53.544 52.037 -0.231 0.000 0.624 205 A CB -0.669 18.197 19.000 -0.222 0.000 0.822 205 A HN 0.497 nan 8.150 nan 0.000 0.444 206 I N -0.586 119.930 120.570 -0.090 0.000 2.226 206 I HA -0.277 3.896 4.170 0.004 0.000 0.245 206 I C 2.563 178.661 176.117 -0.030 0.000 1.100 206 I CA 1.939 63.211 61.300 -0.047 0.000 1.374 206 I CB -0.230 37.746 38.000 -0.040 0.000 1.057 206 I HN 0.415 nan 8.210 nan 0.000 0.413 207 K N 1.073 121.448 120.400 -0.041 0.000 2.001 207 K HA -0.148 4.175 4.320 0.004 0.000 0.208 207 K C 2.382 178.978 176.600 -0.007 0.000 1.048 207 K CA 1.254 57.527 56.287 -0.023 0.000 0.932 207 K CB -0.025 32.458 32.500 -0.029 0.000 0.715 207 K HN 0.148 nan 8.250 nan 0.000 0.437 208 R N 0.165 120.650 120.500 -0.025 0.000 2.096 208 R HA -0.045 4.298 4.340 0.004 0.000 0.235 208 R C 2.464 178.817 176.300 0.089 0.000 1.127 208 R CA 1.535 57.653 56.100 0.030 0.000 0.968 208 R CB -0.220 30.068 30.300 -0.020 0.000 0.861 208 R HN 0.189 nan 8.270 nan 0.000 0.440 209 S N 1.098 116.837 115.700 0.065 0.000 2.368 209 S HA -0.150 4.322 4.470 0.004 0.000 0.224 209 S C 1.863 176.505 174.600 0.070 0.000 1.029 209 S CA 1.075 59.336 58.200 0.101 0.000 0.988 209 S CB -0.077 63.168 63.200 0.074 0.000 0.838 209 S HN 0.362 nan 8.310 nan 0.000 0.462 210 Q N 0.593 120.418 119.800 0.042 0.000 2.124 210 Q HA -0.034 4.309 4.340 0.004 0.000 0.202 210 Q C 2.439 178.461 176.000 0.038 0.000 0.977 210 Q CA 1.297 57.121 55.803 0.034 0.000 0.850 210 Q CB -0.317 28.433 28.738 0.021 0.000 0.901 210 Q HN 0.603 nan 8.270 nan 0.000 0.429 211 A N 0.530 123.375 122.820 0.043 0.000 1.898 211 A HA -0.144 4.179 4.320 0.004 0.000 0.216 211 A C 2.002 179.615 177.584 0.048 0.000 1.181 211 A CA 0.999 53.061 52.037 0.042 0.000 0.620 211 A CB -0.540 18.488 19.000 0.046 0.000 0.819 211 A HN 0.284 nan 8.150 nan 0.000 0.442 212 L N -0.749 120.515 121.223 0.067 0.000 2.056 212 L HA -0.240 4.103 4.340 0.004 0.000 0.207 212 L C 2.852 179.748 176.870 0.043 0.000 1.078 212 L CA 1.750 56.626 54.840 0.059 0.000 0.749 212 L CB -0.550 41.559 42.059 0.083 0.000 0.901 212 L HN 0.623 nan 8.230 nan 0.000 0.433 213 Q N 0.721 120.551 119.800 0.050 0.000 2.112 213 Q HA -0.328 4.015 4.340 0.004 0.000 0.206 213 Q C 2.103 178.122 176.000 0.032 0.000 0.987 213 Q CA 2.456 58.285 55.803 0.043 0.000 0.858 213 Q CB -0.100 28.665 28.738 0.045 0.000 0.905 213 Q HN 0.666 nan 8.270 nan 0.000 0.420 214 Q N -0.436 119.381 119.800 0.029 0.000 2.291 214 Q HA -0.137 4.206 4.340 0.004 0.000 0.206 214 Q C 1.493 177.504 176.000 0.019 0.000 0.976 214 Q CA 1.462 57.279 55.803 0.023 0.000 0.875 214 Q CB -0.033 28.717 28.738 0.020 0.000 0.927 214 Q HN 0.326 nan 8.270 nan 0.000 0.450 215 E N 0.519 120.730 120.200 0.018 0.000 2.158 215 E HA 0.038 4.391 4.350 0.004 0.000 0.191 215 E C 1.055 177.659 176.600 0.008 0.000 0.982 215 E CA 1.133 57.539 56.400 0.011 0.000 0.823 215 E CB 0.023 29.727 29.700 0.007 0.000 0.766 215 E HN 0.585 nan 8.360 nan 0.000 0.468 216 G N 0.879 109.685 108.800 0.010 0.000 2.155 216 G HA2 -0.206 3.757 3.960 0.004 0.000 0.135 216 G HA3 -0.206 3.757 3.960 0.004 0.000 0.135 216 G C 0.384 175.278 174.900 -0.009 0.000 1.023 216 G CA 0.133 45.237 45.100 0.008 0.000 0.688 216 G HN 0.233 nan 8.290 nan 0.000 0.499 217 V N -1.611 118.292 119.914 -0.018 0.000 2.963 217 V HA 0.614 4.737 4.120 0.004 0.000 0.306 217 V C 1.549 177.604 176.094 -0.065 0.000 1.077 217 V CA 1.172 63.436 62.300 -0.061 0.000 1.124 217 V CB 0.786 32.574 31.823 -0.058 0.000 0.987 217 V HN 0.234 nan 8.190 nan 0.000 0.487 218 T N 2.749 117.198 114.554 -0.175 0.000 2.770 218 T HA 0.086 4.439 4.350 0.004 0.000 0.263 218 T C 0.233 174.932 174.700 -0.002 0.000 1.039 218 T CA 2.246 64.234 62.100 -0.186 0.000 1.142 218 T CB -0.241 68.332 68.868 -0.492 0.000 0.868 218 T HN 1.048 nan 8.240 nan 0.000 0.435 219 W N -0.695 120.542 121.300 -0.105 0.000 3.025 219 W HA 0.692 5.356 4.660 0.006 0.000 0.343 219 W C -2.446 174.034 176.519 -0.064 0.000 1.246 219 W CA -1.940 55.366 57.345 -0.066 0.000 1.178 219 W CB 0.287 29.708 29.460 -0.064 0.000 1.463 219 W HN -0.214 nan 8.180 nan 0.000 0.578 220 I N 2.155 122.947 120.570 0.370 0.000 2.411 220 I HA 0.238 4.410 4.170 0.004 0.000 0.284 220 I C -0.366 175.884 176.117 0.221 0.000 1.012 220 I CA -0.800 60.657 61.300 0.262 0.000 1.119 220 I CB 1.671 39.794 38.000 0.206 0.000 1.261 220 I HN 0.562 nan 8.210 nan 0.000 0.448 221 E N 6.444 126.783 120.200 0.232 0.000 2.191 221 E HA 0.203 4.555 4.350 0.004 0.000 0.278 221 E C -0.445 176.225 176.600 0.116 0.000 0.972 221 E CA -0.433 56.024 56.400 0.096 0.000 0.804 221 E CB 0.886 30.677 29.700 0.151 0.000 1.110 221 E HN 0.470 nan 8.360 nan 0.000 0.394 222 E N 3.240 123.487 120.200 0.080 0.000 2.131 222 E HA -0.186 4.166 4.350 0.004 0.000 0.166 222 E C -1.851 174.847 176.600 0.163 0.000 1.514 222 E CA -0.110 56.381 56.400 0.150 0.000 0.646 222 E CB -0.378 29.349 29.700 0.045 0.000 1.051 222 E HN 0.499 nan 8.360 nan 0.000 0.315 223 P HA -0.133 nan 4.420 nan 0.000 0.217 223 P C 0.806 178.025 177.300 -0.135 0.000 1.150 223 P CA 1.260 64.362 63.100 0.002 0.000 0.832 223 P CB 0.370 32.023 31.700 -0.078 0.000 0.787 224 T N -1.908 112.513 114.554 -0.222 0.000 2.693 224 T HA 0.473 4.825 4.350 0.004 0.000 0.278 224 T C -0.729 173.917 174.700 -0.089 0.000 0.994 224 T CA -0.983 60.984 62.100 -0.221 0.000 1.033 224 T CB 0.191 68.859 68.868 -0.332 0.000 1.342 224 T HN -0.247 nan 8.240 nan 0.000 0.538 225 L N 2.930 124.084 121.223 -0.117 0.000 2.601 225 L HA 0.038 4.381 4.340 0.004 0.000 0.277 225 L C 2.057 178.868 176.870 -0.098 0.000 1.219 225 L CA -0.051 54.701 54.840 -0.147 0.000 0.915 225 L CB 0.513 42.383 42.059 -0.316 0.000 1.160 225 L HN 0.811 nan 8.230 nan 0.000 0.494 226 Q N 2.998 122.760 119.800 -0.064 0.000 2.096 226 Q HA -0.257 4.086 4.340 0.004 0.000 0.204 226 Q C 1.775 177.751 176.000 -0.041 0.000 0.982 226 Q CA 2.309 58.105 55.803 -0.011 0.000 0.850 226 Q CB -0.479 28.238 28.738 -0.036 0.000 0.901 226 Q HN 0.783 nan 8.270 nan 0.000 0.422 227 H N -1.350 117.724 119.070 0.007 0.000 2.559 227 H HA 0.053 4.611 4.556 0.003 0.000 0.273 227 H C -0.282 174.827 175.328 -0.365 0.000 1.000 227 H CA 0.853 56.783 56.048 -0.196 0.000 1.195 227 H CB 0.013 29.672 29.762 -0.172 0.000 1.368 227 H HN 0.315 nan 8.280 nan 0.000 0.592 228 D N 0.874 121.014 120.400 -0.433 0.000 2.563 228 D HA -0.011 4.631 4.640 0.004 0.000 0.222 228 D C 0.363 176.771 176.300 0.180 0.000 1.145 228 D CA -0.626 53.288 54.000 -0.143 0.000 1.001 228 D CB -0.308 40.393 40.800 -0.164 0.000 1.049 228 D HN 0.118 nan 8.370 nan 0.000 0.515 229 Y N 0.775 121.142 120.300 0.110 0.000 2.181 229 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 229 Y C 2.269 178.227 175.900 0.096 0.000 1.146 229 Y CA 0.630 58.782 58.100 0.087 0.000 1.164 229 Y CB -0.542 37.931 38.460 0.022 0.000 0.982 229 Y HN 0.371 nan 8.280 nan 0.000 0.515 230 E N 0.475 120.791 120.200 0.194 0.000 2.077 230 E HA -0.143 4.209 4.350 0.004 0.000 0.193 230 E C 2.517 179.167 176.600 0.083 0.000 0.989 230 E CA 1.192 57.657 56.400 0.110 0.000 0.800 230 E CB -0.502 29.236 29.700 0.063 0.000 0.746 230 E HN 0.497 nan 8.360 nan 0.000 0.452 231 G N 0.309 109.148 108.800 0.066 0.000 2.418 231 G HA2 -0.244 3.718 3.960 0.004 0.000 0.217 231 G HA3 -0.244 3.718 3.960 0.004 0.000 0.217 231 G C 1.555 176.437 174.900 -0.031 0.000 1.158 231 G CA 0.810 45.902 45.100 -0.012 0.000 0.771 231 G HN 0.373 nan 8.290 nan 0.000 0.545 232 H N -0.215 118.866 119.070 0.019 0.000 2.387 232 H HA -0.070 4.487 4.556 0.002 0.000 0.299 232 H C 2.583 177.921 175.328 0.016 0.000 1.090 232 H CA 1.463 57.523 56.048 0.020 0.000 1.332 232 H CB 0.051 29.842 29.762 0.048 0.000 1.386 232 H HN 0.400 nan 8.280 nan 0.000 0.516 233 Q N 1.699 121.586 119.800 0.145 0.000 2.079 233 Q HA -0.134 4.209 4.340 0.004 0.000 0.200 233 Q C 2.180 178.203 176.000 0.039 0.000 0.974 233 Q CA 0.961 56.810 55.803 0.076 0.000 0.840 233 Q CB 0.055 28.831 28.738 0.064 0.000 0.898 233 Q HN 0.496 nan 8.270 nan 0.000 0.430 234 R N -0.088 120.427 120.500 0.024 0.000 2.073 234 R HA -0.101 4.242 4.340 0.004 0.000 0.234 234 R C 2.521 178.817 176.300 -0.007 0.000 1.134 234 R CA 1.543 57.645 56.100 0.003 0.000 0.952 234 R CB -0.490 29.804 30.300 -0.010 0.000 0.850 234 R HN 0.299 nan 8.270 nan 0.000 0.433 235 I N 0.906 121.463 120.570 -0.022 0.000 2.142 235 I HA -0.304 3.869 4.170 0.004 0.000 0.240 235 I C 2.760 178.880 176.117 0.004 0.000 1.078 235 I CA 1.319 62.602 61.300 -0.028 0.000 1.343 235 I CB -0.361 37.598 38.000 -0.068 0.000 1.046 235 I HN 0.112 nan 8.210 nan 0.000 0.405 236 Q N 1.340 121.155 119.800 0.025 0.000 2.133 236 Q HA -0.254 4.089 4.340 0.004 0.000 0.208 236 Q C 2.272 178.288 176.000 0.026 0.000 0.991 236 Q CA 2.669 58.493 55.803 0.035 0.000 0.867 236 Q CB -0.459 28.307 28.738 0.045 0.000 0.911 236 Q HN 0.602 nan 8.270 nan 0.000 0.417 237 S N -0.980 114.732 115.700 0.020 0.000 2.442 237 S HA -0.097 4.376 4.470 0.004 0.000 0.236 237 S C 1.155 175.763 174.600 0.014 0.000 1.007 237 S CA 0.920 59.129 58.200 0.016 0.000 0.965 237 S CB -0.106 63.102 63.200 0.013 0.000 0.773 237 S HN 0.258 nan 8.310 nan 0.000 0.504 238 K N 0.781 121.188 120.400 0.012 0.000 2.397 238 K HA 0.462 4.784 4.320 0.004 0.000 0.202 238 K C -0.166 176.444 176.600 0.017 0.000 1.022 238 K CA -0.002 56.291 56.287 0.011 0.000 1.141 238 K CB 0.086 32.588 32.500 0.003 0.000 0.857 238 K HN 0.441 nan 8.250 nan 0.000 0.514 239 L N 0.292 121.529 121.223 0.024 0.000 2.333 239 L HA 0.357 4.699 4.340 0.004 0.000 0.263 239 L C 0.860 177.751 176.870 0.035 0.000 1.014 239 L CA -0.724 54.135 54.840 0.032 0.000 0.820 239 L CB 1.705 43.789 42.059 0.042 0.000 1.352 239 L HN -0.156 nan 8.230 nan 0.000 0.421 240 N N 0.038 118.761 118.700 0.039 0.000 2.436 240 N HA 0.009 4.752 4.740 0.004 0.000 0.178 240 N C 0.393 175.935 175.510 0.053 0.000 1.026 240 N CA 0.382 53.457 53.050 0.041 0.000 0.880 240 N CB 0.471 38.980 38.487 0.037 0.000 1.061 240 N HN 0.280 nan 8.380 nan 0.000 0.434 241 V N 4.462 124.413 119.914 0.061 0.000 2.901 241 V HA 0.084 4.207 4.120 0.004 0.000 0.307 241 V C -2.136 174.013 176.094 0.091 0.000 1.084 241 V CA -1.132 61.217 62.300 0.081 0.000 1.184 241 V CB 0.767 32.641 31.823 0.084 0.000 0.941 241 V HN 0.122 nan 8.190 nan 0.000 0.493 242 P HA 0.209 nan 4.420 nan 0.000 0.279 242 P C -0.765 176.598 177.300 0.105 0.000 1.239 242 P CA -0.074 63.090 63.100 0.107 0.000 0.789 242 P CB 1.060 32.834 31.700 0.124 0.000 0.933 243 V N 3.742 123.691 119.914 0.059 0.000 2.498 243 V HA 0.178 4.300 4.120 0.004 0.000 0.279 243 V C 0.554 176.612 176.094 -0.060 0.000 1.048 243 V CA 0.171 62.497 62.300 0.043 0.000 0.967 243 V CB 0.794 32.661 31.823 0.074 0.000 0.988 243 V HN 0.567 nan 8.190 nan 0.000 0.473 244 Q N 5.905 125.604 119.800 -0.169 0.000 2.309 244 Q HA 0.846 5.189 4.340 0.004 0.000 0.264 244 Q C -0.736 175.056 176.000 -0.348 0.000 1.008 244 Q CA -0.528 55.024 55.803 -0.419 0.000 0.853 244 Q CB 1.819 29.924 28.738 -1.054 0.000 1.314 244 Q HN 0.827 nan 8.270 nan 0.000 0.448 245 M N 1.009 120.358 119.600 -0.418 0.000 3.084 245 M HA 0.797 5.280 4.480 0.004 0.000 0.273 245 M C -0.459 175.292 176.300 -0.915 0.000 1.242 245 M CA 0.090 55.067 55.300 -0.538 0.000 0.819 245 M CB 1.285 33.596 32.600 -0.482 0.000 1.625 245 M HN 0.776 nan 8.290 nan 0.000 0.493 246 G N 0.245 108.217 108.800 -1.379 0.000 2.624 246 G HA2 -0.204 3.759 3.960 0.004 0.000 0.190 246 G HA3 -0.204 3.759 3.960 0.004 0.000 0.190 246 G C 0.538 174.836 174.900 -1.003 0.000 1.008 246 G CA 0.501 44.346 45.100 -2.090 0.000 0.731 246 G HN 1.089 nan 8.290 nan 0.000 0.478 247 E N 0.589 120.391 120.200 -0.664 0.000 2.267 247 E HA -0.104 4.248 4.350 0.004 0.000 0.197 247 E C 1.300 177.726 176.600 -0.289 0.000 0.998 247 E CA 1.288 57.398 56.400 -0.483 0.000 0.830 247 E CB -0.215 28.928 29.700 -0.928 0.000 0.751 247 E HN 0.433 nan 8.360 nan 0.000 0.491 248 N N -0.184 118.310 118.700 -0.343 0.000 2.203 248 N HA 0.024 4.767 4.740 0.004 0.000 0.207 248 N C -0.799 174.713 175.510 0.003 0.000 1.130 248 N CA -0.030 52.931 53.050 -0.150 0.000 0.861 248 N CB 0.207 38.611 38.487 -0.139 0.000 1.005 248 N HN 0.188 nan 8.380 nan 0.000 0.507 249 W N 1.566 122.856 121.300 -0.017 0.000 2.368 249 W HA 0.249 4.912 4.660 0.006 0.000 0.316 249 W C 0.293 176.813 176.519 0.001 0.000 1.375 249 W CA -0.553 56.786 57.345 -0.010 0.000 1.261 249 W CB -0.122 29.298 29.460 -0.068 0.000 1.298 249 W HN -0.104 nan 8.180 nan 0.000 0.539 250 L N 4.685 126.042 121.223 0.222 0.000 2.315 250 L HA 0.527 4.869 4.340 0.004 0.000 0.278 250 L C 0.886 177.797 176.870 0.068 0.000 1.088 250 L CA 0.062 54.964 54.840 0.104 0.000 0.899 250 L CB -0.162 41.925 42.059 0.048 0.000 1.277 250 L HN 0.630 nan 8.230 nan 0.000 0.431 251 G N 3.743 112.579 108.800 0.061 0.000 2.690 251 G HA2 -0.142 3.821 3.960 0.004 0.000 0.686 251 G HA3 -0.142 3.821 3.960 0.004 0.000 0.686 251 G C -2.521 172.395 174.900 0.026 0.000 1.277 251 G CA -0.870 44.249 45.100 0.032 0.000 0.799 251 G HN 0.365 nan 8.290 nan 0.000 0.613 252 P HA -0.009 nan 4.420 nan 0.000 0.223 252 P C 1.726 178.979 177.300 -0.079 0.000 1.151 252 P CA 1.589 64.655 63.100 -0.057 0.000 0.787 252 P CB 0.085 31.760 31.700 -0.042 0.000 0.788 253 E N 0.979 121.161 120.200 -0.030 0.000 2.204 253 E HA -0.200 4.153 4.350 0.004 0.000 0.195 253 E C 1.419 178.007 176.600 -0.021 0.000 0.990 253 E CA 1.197 57.598 56.400 0.001 0.000 0.821 253 E CB -0.747 28.971 29.700 0.030 0.000 0.750 253 E HN 0.356 nan 8.360 nan 0.000 0.477 254 E N 0.490 120.641 120.200 -0.082 0.000 2.112 254 E HA -0.053 4.300 4.350 0.004 0.000 0.190 254 E C 2.182 178.352 176.600 -0.717 0.000 0.979 254 E CA 0.847 57.159 56.400 -0.147 0.000 0.814 254 E CB -0.181 29.565 29.700 0.076 0.000 0.762 254 E HN 0.284 nan 8.360 nan 0.000 0.460 255 M N 0.468 119.532 119.600 -0.893 0.000 2.117 255 M HA -0.183 4.300 4.480 0.004 0.000 0.262 255 M C 2.071 177.756 176.300 -1.024 0.000 1.065 255 M CA 1.433 55.774 55.300 -1.597 0.000 1.114 255 M CB -0.152 31.882 32.600 -0.943 0.000 1.361 255 M HN 0.067 nan 8.290 nan 0.000 0.408 256 F N 1.220 120.781 119.950 -0.648 0.000 2.126 256 F HA -0.190 4.343 4.527 0.010 0.000 0.299 256 F C 2.050 177.589 175.800 -0.435 0.000 1.096 256 F CA 1.868 59.599 58.000 -0.448 0.000 1.255 256 F CB -0.312 38.564 39.000 -0.207 0.000 0.997 256 F HN 0.106 nan 8.300 nan 0.000 0.479 257 K N -0.078 120.104 120.400 -0.363 0.000 2.032 257 K HA -0.168 4.155 4.320 0.004 0.000 0.209 257 K C 2.312 178.604 176.600 -0.514 0.000 1.048 257 K CA 1.346 57.443 56.287 -0.316 0.000 0.927 257 K CB -0.612 31.886 32.500 -0.002 0.000 0.712 257 K HN 0.338 nan 8.250 nan 0.000 0.441 258 A N 1.355 123.610 122.820 -0.942 0.000 1.902 258 A HA -0.118 4.205 4.320 0.004 0.000 0.217 258 A C 2.093 179.284 177.584 -0.655 0.000 1.181 258 A CA 1.222 52.673 52.037 -0.977 0.000 0.623 258 A CB -0.573 17.687 19.000 -1.234 0.000 0.818 258 A HN 0.166 nan 8.150 nan 0.000 0.443 259 L N -0.567 120.138 121.223 -0.863 0.000 2.217 259 L HA -0.096 4.247 4.340 0.004 0.000 0.211 259 L C 2.620 178.983 176.870 -0.845 0.000 1.107 259 L CA 1.133 55.393 54.840 -0.968 0.000 0.783 259 L CB -0.382 40.744 42.059 -1.556 0.000 0.919 259 L HN 0.300 nan 8.230 nan 0.000 0.442 260 S N 0.529 115.779 115.700 -0.750 0.000 2.442 260 S HA -0.088 4.385 4.470 0.004 0.000 0.236 260 S C 1.618 176.101 174.600 -0.195 0.000 1.007 260 S CA 1.189 59.144 58.200 -0.408 0.000 0.965 260 S CB -0.138 62.767 63.200 -0.493 0.000 0.773 260 S HN 0.565 nan 8.310 nan 0.000 0.504 261 I N -2.525 117.926 120.570 -0.199 0.000 3.974 261 I HA 0.519 4.692 4.170 0.004 0.000 0.334 261 I C 0.870 176.945 176.117 -0.069 0.000 1.437 261 I CA -0.040 61.208 61.300 -0.087 0.000 1.113 261 I CB -0.142 37.840 38.000 -0.031 0.000 1.063 261 I HN 0.116 nan 8.210 nan 0.000 0.400 262 G N 1.890 110.620 108.800 -0.116 0.000 2.295 262 G HA2 -0.286 3.676 3.960 0.004 0.000 0.287 262 G HA3 -0.286 3.676 3.960 0.004 0.000 0.287 262 G C 0.919 175.793 174.900 -0.043 0.000 1.055 262 G CA 0.374 45.432 45.100 -0.071 0.000 0.922 262 G HN 0.818 nan 8.290 nan 0.000 0.503 263 A N -1.480 121.299 122.820 -0.068 0.000 2.119 263 A HA 0.412 4.734 4.320 0.004 0.000 0.217 263 A C 1.665 179.268 177.584 0.031 0.000 1.153 263 A CA 1.965 54.009 52.037 0.011 0.000 0.692 263 A CB -0.394 18.604 19.000 -0.004 0.000 0.799 263 A HN 2.162 nan 8.150 nan 0.000 0.458 264 C N -5.093 114.199 119.300 -0.014 0.000 3.311 264 C HA 0.698 5.160 4.460 0.004 0.000 0.325 264 C C 0.773 175.752 174.990 -0.018 0.000 1.352 264 C CA -0.961 58.053 59.018 -0.006 0.000 1.308 264 C CB 1.263 28.988 27.740 -0.026 0.000 1.619 264 C HN 0.325 nan 8.230 nan 0.000 0.469 265 R N -0.185 120.309 120.500 -0.011 0.000 2.282 265 R HA 0.425 4.767 4.340 0.004 0.000 0.195 265 R C -0.377 175.910 176.300 -0.021 0.000 0.909 265 R CA 0.298 56.395 56.100 -0.006 0.000 1.039 265 R CB 0.216 30.526 30.300 0.016 0.000 1.015 265 R HN 0.647 nan 8.270 nan 0.000 0.513 266 L N -0.213 120.976 121.223 -0.056 0.000 2.354 266 L HA 0.677 5.020 4.340 0.004 0.000 0.264 266 L C -0.761 176.036 176.870 -0.123 0.000 1.008 266 L CA -1.057 53.725 54.840 -0.095 0.000 0.819 266 L CB 2.120 44.069 42.059 -0.184 0.000 1.339 266 L HN -0.125 nan 8.230 nan 0.000 0.420 267 A N 3.008 125.774 122.820 -0.089 0.000 2.454 267 A HA 0.939 5.262 4.320 0.004 0.000 0.302 267 A C -0.658 176.850 177.584 -0.128 0.000 1.079 267 A CA -0.552 51.442 52.037 -0.071 0.000 0.731 267 A CB 1.951 21.028 19.000 0.127 0.000 1.299 267 A HN 0.786 nan 8.150 nan 0.000 0.413 268 M N 0.531 120.005 119.600 -0.210 0.000 2.297 268 M HA 0.371 4.854 4.480 0.004 0.000 0.241 268 M C -3.112 173.139 176.300 -0.082 0.000 1.106 268 M CA -1.430 53.813 55.300 -0.095 0.000 0.809 268 M CB 1.127 33.684 32.600 -0.073 0.000 2.236 268 M HN 0.215 nan 8.290 nan 0.000 0.362 269 P HA 0.098 nan 4.420 nan 0.000 0.272 269 P C -0.972 176.498 177.300 0.284 0.000 1.230 269 P CA 0.292 63.417 63.100 0.042 0.000 0.788 269 P CB 0.681 32.334 31.700 -0.079 0.000 0.949 270 D N 1.123 121.714 120.400 0.318 0.000 2.280 270 D HA 0.221 4.864 4.640 0.004 0.000 0.236 270 D C 1.035 177.553 176.300 0.363 0.000 1.082 270 D CA -0.415 53.862 54.000 0.462 0.000 0.834 270 D CB 1.475 42.571 40.800 0.494 0.000 1.100 270 D HN 0.260 nan 8.370 nan 0.000 0.486 271 A N 4.722 127.735 122.820 0.322 0.000 1.986 271 A HA -0.231 4.092 4.320 0.004 0.000 0.220 271 A C 2.035 179.524 177.584 -0.158 0.000 1.171 271 A CA 1.511 53.601 52.037 0.089 0.000 0.640 271 A CB -0.425 18.482 19.000 -0.156 0.000 0.811 271 A HN 0.783 nan 8.150 nan 0.000 0.451 272 M N -0.959 118.413 119.600 -0.381 0.000 2.134 272 M HA -0.072 4.411 4.480 0.004 0.000 0.262 272 M C 1.882 178.162 176.300 -0.033 0.000 1.076 272 M CA 1.859 56.961 55.300 -0.330 0.000 1.143 272 M CB -0.181 32.166 32.600 -0.421 0.000 1.346 272 M HN 0.283 nan 8.290 nan 0.000 0.421 273 K N 0.083 120.542 120.400 0.099 0.000 2.217 273 K HA -0.090 4.232 4.320 0.004 0.000 0.202 273 K C 1.748 178.405 176.600 0.095 0.000 1.051 273 K CA 0.978 57.334 56.287 0.114 0.000 0.952 273 K CB -0.177 32.421 32.500 0.164 0.000 0.736 273 K HN 0.312 nan 8.250 nan 0.000 0.453 274 I N 0.111 120.758 120.570 0.128 0.000 2.830 274 I HA -0.076 4.096 4.170 0.004 0.000 0.263 274 I C 0.896 177.066 176.117 0.088 0.000 1.230 274 I CA 0.993 62.369 61.300 0.127 0.000 1.480 274 I CB 0.254 38.353 38.000 0.165 0.000 1.095 274 I HN 0.390 nan 8.210 nan 0.000 0.455 275 G N -0.813 108.022 108.800 0.059 0.000 2.147 275 G HA2 0.149 4.112 3.960 0.004 0.000 0.128 275 G HA3 0.149 4.112 3.960 0.004 0.000 0.128 275 G C 0.795 175.741 174.900 0.077 0.000 1.026 275 G CA -0.228 44.902 45.100 0.050 0.000 0.693 275 G HN 1.032 nan 8.290 nan 0.000 0.499 276 G N -1.423 107.402 108.800 0.042 0.000 2.525 276 G HA2 -0.071 3.892 3.960 0.004 0.000 0.248 276 G HA3 -0.071 3.892 3.960 0.004 0.000 0.248 276 G C 1.095 176.022 174.900 0.044 0.000 1.238 276 G CA 0.768 45.881 45.100 0.022 0.000 0.926 276 G HN 1.241 nan 8.290 nan 0.000 0.574 277 V N 0.730 120.627 119.914 -0.027 0.000 2.379 277 V HA -0.119 4.003 4.120 0.004 0.000 0.245 277 V C 3.175 179.203 176.094 -0.110 0.000 1.044 277 V CA 3.212 65.358 62.300 -0.257 0.000 1.036 277 V CB -1.120 30.197 31.823 -0.845 0.000 0.664 277 V HN 0.924 nan 8.190 nan 0.000 0.453 278 T N 0.512 115.133 114.554 0.113 0.000 2.684 278 T HA -0.141 4.212 4.350 0.004 0.000 0.267 278 T C 1.916 176.709 174.700 0.155 0.000 1.036 278 T CA 1.678 63.909 62.100 0.220 0.000 1.148 278 T CB -0.685 68.387 68.868 0.341 0.000 0.863 278 T HN 0.610 nan 8.240 nan 0.000 0.436 279 G N 0.198 109.090 108.800 0.153 0.000 2.402 279 G HA2 -0.196 3.767 3.960 0.004 0.000 0.216 279 G HA3 -0.196 3.767 3.960 0.004 0.000 0.216 279 G C 1.426 176.414 174.900 0.147 0.000 1.162 279 G CA 0.393 45.571 45.100 0.131 0.000 0.777 279 G HN 0.512 nan 8.290 nan 0.000 0.539 280 W N 1.241 122.532 121.300 -0.015 0.000 2.335 280 W HA -0.082 4.582 4.660 0.008 0.000 0.311 280 W C 2.250 178.756 176.519 -0.022 0.000 1.213 280 W CA 1.149 58.484 57.345 -0.016 0.000 1.274 280 W CB -0.325 29.105 29.460 -0.050 0.000 1.148 280 W HN 0.229 nan 8.180 nan 0.000 0.498 281 I N 0.571 121.290 120.570 0.248 0.000 2.264 281 I HA -0.346 3.827 4.170 0.004 0.000 0.248 281 I C 2.657 178.808 176.117 0.056 0.000 1.111 281 I CA 1.501 62.884 61.300 0.138 0.000 1.382 281 I CB -0.487 37.550 38.000 0.063 0.000 1.060 281 I HN -0.099 nan 8.210 nan 0.000 0.418 282 R N 0.450 120.976 120.500 0.044 0.000 2.066 282 R HA -0.088 4.255 4.340 0.004 0.000 0.232 282 R C 2.472 178.751 176.300 -0.035 0.000 1.131 282 R CA 1.409 57.514 56.100 0.008 0.000 0.955 282 R CB -0.493 29.817 30.300 0.016 0.000 0.851 282 R HN 0.345 nan 8.270 nan 0.000 0.432 283 A N 0.911 123.682 122.820 -0.082 0.000 1.940 283 A HA -0.217 4.106 4.320 0.004 0.000 0.219 283 A C 2.180 179.653 177.584 -0.184 0.000 1.176 283 A CA 2.029 53.970 52.037 -0.161 0.000 0.631 283 A CB -0.664 18.181 19.000 -0.260 0.000 0.814 283 A HN 0.456 nan 8.150 nan 0.000 0.446 284 S N -0.030 115.547 115.700 -0.204 0.000 2.402 284 S HA 0.088 4.560 4.470 0.004 0.000 0.229 284 S C 2.044 176.625 174.600 -0.031 0.000 1.021 284 S CA 1.282 59.402 58.200 -0.133 0.000 0.974 284 S CB -0.526 62.635 63.200 -0.065 0.000 0.800 284 S HN 0.876 nan 8.310 nan 0.000 0.484 285 A N 2.125 124.938 122.820 -0.010 0.000 1.898 285 A HA 0.193 4.516 4.320 0.004 0.000 0.216 285 A C 2.336 179.946 177.584 0.043 0.000 1.181 285 A CA 1.283 53.329 52.037 0.014 0.000 0.620 285 A CB -0.786 18.221 19.000 0.010 0.000 0.819 285 A HN 0.561 nan 8.150 nan 0.000 0.442 286 L N -0.740 120.523 121.223 0.066 0.000 2.017 286 L HA -0.208 4.135 4.340 0.004 0.000 0.208 286 L C 3.120 180.134 176.870 0.240 0.000 1.073 286 L CA 1.272 56.233 54.840 0.201 0.000 0.745 286 L CB -0.831 41.325 42.059 0.163 0.000 0.894 286 L HN 0.435 nan 8.230 nan 0.000 0.432 287 A N -0.342 122.527 122.820 0.081 0.000 1.940 287 A HA -0.295 4.028 4.320 0.004 0.000 0.219 287 A C 2.300 179.935 177.584 0.085 0.000 1.176 287 A CA 2.034 54.107 52.037 0.061 0.000 0.631 287 A CB -0.617 18.373 19.000 -0.017 0.000 0.814 287 A HN 0.546 nan 8.150 nan 0.000 0.446 288 Q N -1.314 118.521 119.800 0.058 0.000 2.046 288 Q HA -0.224 4.119 4.340 0.004 0.000 0.200 288 Q C 2.103 178.122 176.000 0.032 0.000 0.975 288 Q CA 1.528 57.354 55.803 0.038 0.000 0.836 288 Q CB -0.157 28.595 28.738 0.023 0.000 0.896 288 Q HN 0.580 nan 8.270 nan 0.000 0.428 289 Q N -0.339 119.478 119.800 0.029 0.000 2.119 289 Q HA -0.093 4.249 4.340 0.004 0.000 0.201 289 Q C 1.582 177.514 176.000 -0.113 0.000 0.972 289 Q CA 1.173 56.936 55.803 -0.066 0.000 0.847 289 Q CB -0.148 28.514 28.738 -0.126 0.000 0.903 289 Q HN 0.412 nan 8.270 nan 0.000 0.433 290 F N -0.152 119.782 119.950 -0.028 0.000 2.811 290 F HA 0.195 4.719 4.527 -0.004 0.000 0.301 290 F C 1.279 177.055 175.800 -0.040 0.000 1.151 290 F CA 0.556 58.530 58.000 -0.044 0.000 1.412 290 F CB 0.109 39.065 39.000 -0.074 0.000 1.113 290 F HN 0.168 nan 8.300 nan 0.000 0.579 291 G N 1.590 110.455 108.800 0.108 0.000 2.272 291 G HA2 -0.252 3.710 3.960 0.004 0.000 0.280 291 G HA3 -0.252 3.710 3.960 0.004 0.000 0.280 291 G C -0.208 174.722 174.900 0.049 0.000 1.067 291 G CA -0.250 44.884 45.100 0.057 0.000 0.902 291 G HN 0.159 nan 8.290 nan 0.000 0.500 292 I N 0.407 121.008 120.570 0.051 0.000 2.389 292 I HA 0.323 4.495 4.170 0.004 0.000 0.288 292 I C -2.238 173.880 176.117 0.002 0.000 0.999 292 I CA -3.081 58.230 61.300 0.018 0.000 1.129 292 I CB 1.584 39.592 38.000 0.014 0.000 1.288 292 I HN -0.152 nan 8.210 nan 0.000 0.444 293 P HA 0.263 nan 4.420 nan 0.000 0.271 293 P C -0.466 176.875 177.300 0.068 0.000 1.226 293 P CA -0.186 62.891 63.100 -0.039 0.000 0.765 293 P CB 0.682 32.207 31.700 -0.292 0.000 0.835 294 M N 3.099 122.774 119.600 0.125 0.000 2.114 294 M HA 0.342 4.825 4.480 0.004 0.000 0.332 294 M C -0.580 175.876 176.300 0.260 0.000 1.014 294 M CA 0.096 55.472 55.300 0.125 0.000 0.956 294 M CB 0.767 33.377 32.600 0.017 0.000 1.551 294 M HN 0.223 nan 8.290 nan 0.000 0.427 295 S N 1.422 117.281 115.700 0.266 0.000 2.767 295 S HA 0.735 5.208 4.470 0.004 0.000 0.300 295 S C -0.560 174.279 174.600 0.398 0.000 1.123 295 S CA -0.870 57.557 58.200 0.378 0.000 0.992 295 S CB 1.767 65.213 63.200 0.409 0.000 1.138 295 S HN 0.797 nan 8.310 nan 0.000 0.550 296 S N 0.098 116.080 115.700 0.470 0.000 2.704 296 S HA 0.561 5.034 4.470 0.004 0.000 0.305 296 S C -1.095 173.759 174.600 0.422 0.000 1.107 296 S CA -0.697 57.820 58.200 0.530 0.000 0.993 296 S CB 1.215 64.681 63.200 0.443 0.000 1.110 296 S HN 0.810 nan 8.310 nan 0.000 0.534 297 H N 1.442 120.696 119.070 0.308 0.000 2.924 297 H HA 0.486 5.045 4.556 0.005 0.000 0.333 297 H C -0.121 175.356 175.328 0.247 0.000 0.979 297 H CA -0.403 55.782 56.048 0.227 0.000 1.326 297 H CB 0.459 30.342 29.762 0.202 0.000 1.600 297 H HN 0.871 nan 8.280 nan 0.000 0.520 298 L N 2.522 123.549 121.223 -0.327 0.000 5.766 298 L HA -0.380 3.962 4.340 0.004 0.000 0.272 298 L C 0.067 176.902 176.870 -0.059 0.000 1.146 298 L CA 1.121 55.730 54.840 -0.384 0.000 1.320 298 L CB -0.948 40.698 42.059 -0.690 0.000 2.115 298 L HN 0.872 nan 8.230 nan 0.000 0.874 299 F N -0.488 119.410 119.950 -0.086 0.000 2.907 299 F HA -0.263 4.266 4.527 0.004 0.000 0.244 299 F C 1.875 177.666 175.800 -0.014 0.000 1.007 299 F CA 1.300 59.262 58.000 -0.062 0.000 0.872 299 F CB -1.815 37.075 39.000 -0.183 0.000 0.767 299 F HN 0.588 nan 8.300 nan 0.000 0.837 300 Q N -0.195 119.658 119.800 0.090 0.000 2.133 300 Q HA -0.294 4.049 4.340 0.004 0.000 0.208 300 Q C 1.501 177.565 176.000 0.106 0.000 0.991 300 Q CA 2.298 58.161 55.803 0.101 0.000 0.867 300 Q CB -0.316 28.499 28.738 0.129 0.000 0.911 300 Q HN 0.637 nan 8.270 nan 0.000 0.417 301 E N 1.266 121.550 120.200 0.140 0.000 2.031 301 E HA -0.105 4.248 4.350 0.004 0.000 0.193 301 E C 1.939 178.622 176.600 0.138 0.000 0.994 301 E CA 1.503 57.980 56.400 0.129 0.000 0.800 301 E CB -0.249 29.546 29.700 0.159 0.000 0.752 301 E HN 0.460 nan 8.360 nan 0.000 0.447 302 I N 0.028 120.651 120.570 0.089 0.000 2.617 302 I HA -0.178 3.995 4.170 0.004 0.000 0.256 302 I C 1.522 177.582 176.117 -0.096 0.000 1.167 302 I CA 0.654 61.952 61.300 -0.003 0.000 1.469 302 I CB 0.140 38.079 38.000 -0.102 0.000 1.098 302 I HN 0.013 nan 8.210 nan 0.000 0.436 303 S N 1.000 116.636 115.700 -0.107 0.000 2.402 303 S HA -0.113 4.359 4.470 0.004 0.000 0.229 303 S C 2.172 176.682 174.600 -0.150 0.000 1.021 303 S CA 1.127 59.189 58.200 -0.231 0.000 0.974 303 S CB -0.284 62.869 63.200 -0.078 0.000 0.800 303 S HN 0.637 nan 8.310 nan 0.000 0.484 304 A N 1.795 124.576 122.820 -0.065 0.000 1.908 304 A HA -0.210 4.113 4.320 0.004 0.000 0.218 304 A C 1.881 179.371 177.584 -0.157 0.000 1.181 304 A CA 1.565 53.537 52.037 -0.107 0.000 0.627 304 A CB -0.918 17.986 19.000 -0.160 0.000 0.818 304 A HN 0.579 nan 8.150 nan 0.000 0.445 305 H N -0.491 118.486 119.070 -0.155 0.000 2.326 305 H HA -0.023 4.535 4.556 0.004 0.000 0.301 305 H C 2.143 177.345 175.328 -0.209 0.000 1.081 305 H CA 1.692 57.643 56.048 -0.161 0.000 1.334 305 H CB -0.235 29.425 29.762 -0.169 0.000 1.385 305 H HN 0.419 nan 8.280 nan 0.000 0.504 306 L N 0.460 121.549 121.223 -0.222 0.000 2.046 306 L HA -0.174 4.169 4.340 0.004 0.000 0.208 306 L C 2.645 179.428 176.870 -0.144 0.000 1.077 306 L CA 0.750 55.314 54.840 -0.461 0.000 0.747 306 L CB -0.418 40.848 42.059 -1.322 0.000 0.896 306 L HN 0.155 nan 8.230 nan 0.000 0.432 307 L N -0.311 120.882 121.223 -0.051 0.000 2.141 307 L HA -0.149 4.193 4.340 0.004 0.000 0.209 307 L C 2.794 179.721 176.870 0.095 0.000 1.094 307 L CA 0.937 55.869 54.840 0.154 0.000 0.763 307 L CB -0.691 41.464 42.059 0.160 0.000 0.908 307 L HN 0.227 nan 8.230 nan 0.000 0.437 308 A N -0.106 122.723 122.820 0.014 0.000 2.067 308 A HA 0.000 4.323 4.320 0.004 0.000 0.219 308 A C 2.173 179.771 177.584 0.023 0.000 1.158 308 A CA 1.502 53.538 52.037 -0.001 0.000 0.661 308 A CB -0.406 18.564 19.000 -0.050 0.000 0.801 308 A HN 0.382 nan 8.150 nan 0.000 0.452 309 A N -1.273 121.574 122.820 0.044 0.000 2.387 309 A HA 0.393 4.715 4.320 0.004 0.000 0.234 309 A C 0.677 178.328 177.584 0.111 0.000 1.253 309 A CA 0.210 52.280 52.037 0.055 0.000 0.894 309 A CB -0.131 18.885 19.000 0.027 0.000 0.963 309 A HN 0.190 nan 8.150 nan 0.000 0.508 310 T N 2.192 116.841 114.554 0.158 0.000 2.733 310 T HA 0.353 4.705 4.350 0.004 0.000 0.294 310 T C -1.723 173.044 174.700 0.111 0.000 0.956 310 T CA -1.012 61.200 62.100 0.187 0.000 0.987 310 T CB 1.510 70.570 68.868 0.320 0.000 0.920 310 T HN 0.087 nan 8.240 nan 0.000 0.470 311 P HA -0.085 nan 4.420 nan 0.000 0.216 311 P C 1.258 178.588 177.300 0.050 0.000 1.153 311 P CA 1.154 64.284 63.100 0.051 0.000 0.858 311 P CB -0.081 31.641 31.700 0.036 0.000 0.789 312 T N -3.845 110.744 114.554 0.057 0.000 3.251 312 T HA 0.576 4.929 4.350 0.004 0.000 0.259 312 T C 0.639 175.396 174.700 0.094 0.000 0.998 312 T CA -0.546 61.585 62.100 0.053 0.000 0.905 312 T CB -0.879 68.009 68.868 0.032 0.000 1.067 312 T HN 0.117 nan 8.240 nan 0.000 0.569 313 A N 1.117 124.011 122.820 0.123 0.000 2.598 313 A HA 0.153 4.475 4.320 0.004 0.000 0.239 313 A C 0.780 178.489 177.584 0.207 0.000 1.032 313 A CA 0.399 52.541 52.037 0.176 0.000 0.760 313 A CB -0.202 18.884 19.000 0.144 0.000 0.946 313 A HN 0.816 nan 8.150 nan 0.000 0.512 314 H N 0.984 120.131 119.070 0.128 0.000 3.309 314 H HA 0.328 4.887 4.556 0.005 0.000 0.195 314 H C -0.589 174.761 175.328 0.037 0.000 1.202 314 H CA -0.392 55.721 56.048 0.109 0.000 1.470 314 H CB 0.516 30.433 29.762 0.258 0.000 1.411 314 H HN 0.690 nan 8.280 nan 0.000 0.477 315 W N 1.385 122.764 121.300 0.132 0.000 2.706 315 W HA 0.468 5.130 4.660 0.003 0.000 0.346 315 W C -1.088 175.584 176.519 0.255 0.000 1.071 315 W CA -0.661 56.786 57.345 0.170 0.000 1.206 315 W CB 1.421 31.043 29.460 0.270 0.000 1.413 315 W HN 0.154 nan 8.180 nan 0.000 0.542 316 L N 2.242 123.755 121.223 0.483 0.000 2.295 316 L HA 0.421 4.764 4.340 0.004 0.000 0.285 316 L C -0.017 176.911 176.870 0.097 0.000 1.035 316 L CA -0.619 54.397 54.840 0.293 0.000 0.806 316 L CB 1.274 43.464 42.059 0.217 0.000 1.214 316 L HN 0.437 nan 8.230 nan 0.000 0.426 317 Q N 5.548 125.307 119.800 -0.068 0.000 2.314 317 Q HA 0.190 4.532 4.340 0.004 0.000 0.257 317 Q C -0.619 175.158 176.000 -0.371 0.000 0.975 317 Q CA -0.527 54.944 55.803 -0.555 0.000 0.933 317 Q CB 0.729 29.283 28.738 -0.305 0.000 1.195 317 Q HN 0.553 nan 8.270 nan 0.000 0.426 318 R N 5.431 125.620 120.500 -0.518 0.000 2.210 318 R HA 0.325 4.668 4.340 0.004 0.000 0.338 318 R C -1.429 174.629 176.300 -0.403 0.000 1.062 318 R CA -0.055 55.812 56.100 -0.389 0.000 0.902 318 R CB 0.036 29.981 30.300 -0.593 0.000 1.050 318 R HN 0.714 nan 8.270 nan 0.000 0.461 319 L N 4.551 125.604 121.223 -0.284 0.000 2.676 319 L HA 0.184 4.527 4.340 0.004 0.000 0.262 319 L C -1.354 175.380 176.870 -0.227 0.000 0.965 319 L CA -0.556 54.126 54.840 -0.265 0.000 0.920 319 L CB 1.806 43.694 42.059 -0.286 0.000 1.260 319 L HN 0.522 nan 8.230 nan 0.000 0.422 320 D N 4.821 125.109 120.400 -0.185 0.000 2.435 320 D HA 0.193 4.835 4.640 0.004 0.000 0.230 320 D C 0.954 177.132 176.300 -0.204 0.000 1.215 320 D CA 0.037 53.949 54.000 -0.147 0.000 0.947 320 D CB 0.894 41.639 40.800 -0.091 0.000 1.048 320 D HN 0.542 nan 8.370 nan 0.000 0.512 321 L N 1.947 123.005 121.223 -0.275 0.000 2.127 321 L HA 0.027 4.369 4.340 0.004 0.000 0.203 321 L C 1.979 178.655 176.870 -0.324 0.000 1.080 321 L CA 0.702 55.334 54.840 -0.347 0.000 0.768 321 L CB -0.096 41.674 42.059 -0.481 0.000 0.924 321 L HN 0.334 nan 8.230 nan 0.000 0.444 322 A N -0.200 122.386 122.820 -0.390 0.000 2.379 322 A HA 0.251 4.574 4.320 0.004 0.000 0.236 322 A C 2.016 179.467 177.584 -0.222 0.000 1.272 322 A CA 0.510 52.296 52.037 -0.419 0.000 0.886 322 A CB -0.562 17.930 19.000 -0.845 0.000 0.962 322 A HN 0.376 nan 8.150 nan 0.000 0.504 323 G N 0.049 108.756 108.800 -0.155 0.000 2.485 323 G HA2 -0.197 3.766 3.960 0.004 0.000 0.221 323 G HA3 -0.197 3.766 3.960 0.004 0.000 0.221 323 G C 1.505 176.375 174.900 -0.049 0.000 1.115 323 G CA 1.380 46.435 45.100 -0.074 0.000 0.751 323 G HN 0.503 nan 8.290 nan 0.000 0.567 324 S N -0.565 115.082 115.700 -0.088 0.000 2.522 324 S HA 0.021 4.494 4.470 0.004 0.000 0.227 324 S C 1.888 176.508 174.600 0.034 0.000 0.986 324 S CA 1.010 59.182 58.200 -0.046 0.000 0.929 324 S CB 0.290 63.386 63.200 -0.174 0.000 0.769 324 S HN 0.634 nan 8.310 nan 0.000 0.529 325 V N -0.702 119.223 119.914 0.018 0.000 3.253 325 V HA 0.559 4.681 4.120 0.004 0.000 0.320 325 V C -0.056 176.153 176.094 0.191 0.000 1.442 325 V CA -0.681 61.679 62.300 0.100 0.000 1.097 325 V CB -0.635 31.222 31.823 0.056 0.000 1.008 325 V HN 0.445 nan 8.190 nan 0.000 0.463 326 I N -2.871 117.775 120.570 0.127 0.000 2.934 326 I HA 0.729 4.902 4.170 0.004 0.000 0.306 326 I C -0.501 175.655 176.117 0.065 0.000 1.110 326 I CA -0.800 60.574 61.300 0.124 0.000 1.019 326 I CB 2.360 40.401 38.000 0.068 0.000 1.227 326 I HN -0.148 nan 8.210 nan 0.000 0.434 327 E N 4.107 124.333 120.200 0.044 0.000 2.383 327 E HA 0.242 4.595 4.350 0.004 0.000 0.264 327 E C -2.169 174.447 176.600 0.027 0.000 1.050 327 E CA -1.726 54.694 56.400 0.034 0.000 0.896 327 E CB 0.504 30.218 29.700 0.023 0.000 0.982 327 E HN 0.440 nan 8.360 nan 0.000 0.424 328 P HA 0.030 nan 4.420 nan 0.000 0.225 328 P C 0.659 177.973 177.300 0.025 0.000 1.768 328 P CA 0.156 63.279 63.100 0.039 0.000 0.943 328 P CB -0.652 31.076 31.700 0.046 0.000 1.936 329 T N -2.374 112.187 114.554 0.012 0.000 2.985 329 T HA -0.008 4.345 4.350 0.004 0.000 0.266 329 T C 0.742 175.422 174.700 -0.032 0.000 1.076 329 T CA 0.118 62.215 62.100 -0.005 0.000 1.135 329 T CB -0.326 68.541 68.868 -0.001 0.000 0.890 329 T HN 0.073 nan 8.240 nan 0.000 0.480 330 L N 3.604 124.807 121.223 -0.034 0.000 2.290 330 L HA 0.508 4.850 4.340 0.004 0.000 0.284 330 L C 0.120 176.895 176.870 -0.158 0.000 1.078 330 L CA 0.096 54.863 54.840 -0.122 0.000 0.815 330 L CB 0.961 42.961 42.059 -0.098 0.000 1.162 330 L HN 0.424 nan 8.230 nan 0.000 0.435 331 T N 1.038 115.426 114.554 -0.276 0.000 2.930 331 T HA 0.646 4.999 4.350 0.004 0.000 0.290 331 T C -0.549 173.832 174.700 -0.531 0.000 1.052 331 T CA -0.571 61.400 62.100 -0.216 0.000 1.017 331 T CB 1.086 69.899 68.868 -0.093 0.000 1.137 331 T HN 0.211 nan 8.240 nan 0.000 0.511 332 F N 0.782 120.722 119.950 -0.016 0.000 2.427 332 F HA 0.626 5.156 4.527 0.004 0.000 0.348 332 F C 0.259 175.991 175.800 -0.113 0.000 1.125 332 F CA -0.768 57.197 58.000 -0.060 0.000 0.989 332 F CB 1.848 40.820 39.000 -0.046 0.000 1.165 332 F HN 0.470 nan 8.300 nan 0.000 0.442 333 E N 1.720 121.907 120.200 -0.021 0.000 2.220 333 E HA 0.480 4.833 4.350 0.004 0.000 0.256 333 E C 0.348 176.908 176.600 -0.066 0.000 0.881 333 E CA -0.764 55.608 56.400 -0.047 0.000 0.766 333 E CB 1.447 31.113 29.700 -0.056 0.000 1.187 333 E HN 0.744 nan 8.360 nan 0.000 0.419 334 G N 3.003 111.746 108.800 -0.094 0.000 2.323 334 G HA2 -0.147 3.815 3.960 0.004 0.000 0.292 334 G HA3 -0.147 3.815 3.960 0.004 0.000 0.292 334 G C 0.957 175.788 174.900 -0.114 0.000 1.040 334 G CA 0.839 45.882 45.100 -0.096 0.000 0.942 334 G HN 1.390 nan 8.290 nan 0.000 0.506 335 G N -1.731 106.921 108.800 -0.246 0.000 2.184 335 G HA2 -0.301 3.662 3.960 0.004 0.000 0.264 335 G HA3 -0.301 3.662 3.960 0.004 0.000 0.264 335 G C 0.135 175.086 174.900 0.086 0.000 0.975 335 G CA 0.762 45.736 45.100 -0.209 0.000 0.642 335 G HN 1.315 nan 8.290 nan 0.000 0.536 336 N N 0.293 119.026 118.700 0.055 0.000 2.361 336 N HA 0.678 5.421 4.740 0.004 0.000 0.302 336 N C 0.069 175.578 175.510 -0.002 0.000 1.074 336 N CA -0.113 52.973 53.050 0.060 0.000 0.850 336 N CB 1.666 40.137 38.487 -0.026 0.000 1.228 336 N HN 0.518 nan 8.380 nan 0.000 0.491 337 A N 1.295 124.073 122.820 -0.070 0.000 2.363 337 A HA 0.450 4.772 4.320 0.004 0.000 0.270 337 A C -0.353 177.041 177.584 -0.317 0.000 1.121 337 A CA -0.426 51.353 52.037 -0.430 0.000 0.800 337 A CB 0.289 19.094 19.000 -0.324 0.000 1.052 337 A HN 0.467 nan 8.150 nan 0.000 0.493 338 V N 4.614 124.301 119.914 -0.380 0.000 2.357 338 V HA 0.231 4.354 4.120 0.004 0.000 0.284 338 V C 0.098 176.039 176.094 -0.255 0.000 1.018 338 V CA -0.276 61.871 62.300 -0.254 0.000 0.841 338 V CB 0.978 32.685 31.823 -0.193 0.000 0.991 338 V HN 0.747 nan 8.190 nan 0.000 0.437 339 I N 8.208 128.626 120.570 -0.253 0.000 2.668 339 I HA 0.149 4.322 4.170 0.004 0.000 0.285 339 I C -1.602 174.406 176.117 -0.181 0.000 1.168 339 I CA -1.037 60.084 61.300 -0.298 0.000 1.424 339 I CB 0.619 38.356 38.000 -0.438 0.000 1.377 339 I HN 0.451 nan 8.210 nan 0.000 0.560 340 P HA 0.050 nan 4.420 nan 0.000 0.275 340 P C -0.866 176.417 177.300 -0.027 0.000 1.228 340 P CA -0.293 62.773 63.100 -0.057 0.000 0.786 340 P CB 0.678 32.366 31.700 -0.021 0.000 0.927 341 D N 2.402 122.789 120.400 -0.021 0.000 2.517 341 D HA 0.350 4.993 4.640 0.004 0.000 0.220 341 D C -0.834 175.473 176.300 0.011 0.000 1.158 341 D CA 0.116 54.113 54.000 -0.004 0.000 0.992 341 D CB -0.789 40.004 40.800 -0.012 0.000 1.058 341 D HN 0.206 nan 8.370 nan 0.000 0.516 342 L N 3.643 124.885 121.223 0.030 0.000 2.482 342 L HA 0.456 4.798 4.340 0.004 0.000 0.263 342 L C -2.267 174.623 176.870 0.033 0.000 0.957 342 L CA -2.281 52.574 54.840 0.025 0.000 0.836 342 L CB 2.532 44.603 42.059 0.020 0.000 1.324 342 L HN 0.149 nan 8.230 nan 0.000 0.406 343 P HA 0.138 nan 4.420 nan 0.000 0.266 343 P C 0.522 177.810 177.300 -0.020 0.000 1.193 343 P CA 0.825 63.929 63.100 0.008 0.000 0.770 343 P CB 0.642 32.340 31.700 -0.004 0.000 0.836 344 G N 1.328 110.110 108.800 -0.030 0.000 2.528 344 G HA2 -0.274 3.688 3.960 0.004 0.000 0.262 344 G HA3 -0.274 3.688 3.960 0.004 0.000 0.262 344 G C 0.761 175.537 174.900 -0.207 0.000 1.200 344 G CA 0.023 45.070 45.100 -0.088 0.000 0.951 344 G HN 0.369 nan 8.290 nan 0.000 0.566 345 V N 1.479 121.258 119.914 -0.225 0.000 3.052 345 V HA 0.428 4.551 4.120 0.004 0.000 0.254 345 V C 2.318 178.395 176.094 -0.028 0.000 1.100 345 V CA 1.962 64.079 62.300 -0.305 0.000 1.112 345 V CB -0.211 31.498 31.823 -0.191 0.000 0.738 345 V HN 2.777 nan 8.190 nan 0.000 0.469 346 G N 0.994 109.778 108.800 -0.025 0.000 2.171 346 G HA2 -0.214 3.748 3.960 0.004 0.000 0.238 346 G HA3 -0.214 3.748 3.960 0.004 0.000 0.238 346 G C -0.029 174.859 174.900 -0.019 0.000 1.039 346 G CA -0.106 44.998 45.100 0.008 0.000 0.759 346 G HN 0.448 nan 8.290 nan 0.000 0.501 347 I N 0.827 121.360 120.570 -0.061 0.000 2.312 347 I HA 0.445 4.618 4.170 0.004 0.000 0.291 347 I C 0.475 176.459 176.117 -0.222 0.000 1.031 347 I CA -0.275 60.937 61.300 -0.147 0.000 1.293 347 I CB 0.877 38.764 38.000 -0.188 0.000 1.403 347 I HN 0.019 nan 8.210 nan 0.000 0.484 348 I N 5.834 126.265 120.570 -0.231 0.000 2.447 348 I HA 0.257 4.430 4.170 0.004 0.000 0.287 348 I C -0.518 175.509 176.117 -0.149 0.000 1.023 348 I CA -0.506 60.681 61.300 -0.189 0.000 1.083 348 I CB 1.304 39.279 38.000 -0.042 0.000 1.245 348 I HN 0.498 nan 8.210 nan 0.000 0.434 349 W N 5.057 126.324 121.300 -0.055 0.000 2.137 349 W HA 0.311 4.973 4.660 0.004 0.000 0.344 349 W C 0.607 177.110 176.519 -0.026 0.000 1.286 349 W CA -0.717 56.581 57.345 -0.078 0.000 1.240 349 W CB 0.424 29.797 29.460 -0.144 0.000 1.141 349 W HN 0.272 nan 8.180 nan 0.000 0.579 350 R N 2.068 122.729 120.500 0.269 0.000 3.559 350 R HA 0.041 4.384 4.340 0.004 0.000 0.273 350 R C 1.209 177.575 176.300 0.110 0.000 1.423 350 R CA -0.317 55.872 56.100 0.148 0.000 1.581 350 R CB 0.334 30.704 30.300 0.116 0.000 1.338 350 R HN 0.504 nan 8.270 nan 0.000 0.667 351 E N 2.233 122.497 120.200 0.106 0.000 2.136 351 E HA -0.314 4.039 4.350 0.004 0.000 0.208 351 E C 1.601 178.202 176.600 0.002 0.000 1.035 351 E CA 1.694 58.118 56.400 0.039 0.000 0.838 351 E CB 0.193 29.922 29.700 0.048 0.000 0.748 351 E HN 0.420 nan 8.360 nan 0.000 0.459 352 K N 0.907 121.313 120.400 0.010 0.000 2.152 352 K HA -0.163 4.160 4.320 0.004 0.000 0.206 352 K C 1.492 178.066 176.600 -0.043 0.000 1.048 352 K CA 1.217 57.494 56.287 -0.017 0.000 0.933 352 K CB -0.194 32.302 32.500 -0.007 0.000 0.721 352 K HN 0.089 nan 8.250 nan 0.000 0.447 353 E N 1.023 121.220 120.200 -0.005 0.000 2.170 353 E HA 0.069 4.422 4.350 0.004 0.000 0.191 353 E C 2.353 178.936 176.600 -0.028 0.000 0.981 353 E CA 0.409 56.804 56.400 -0.008 0.000 0.830 353 E CB -0.295 29.486 29.700 0.135 0.000 0.775 353 E HN 0.362 nan 8.360 nan 0.000 0.470 354 I N 1.266 121.842 120.570 0.009 0.000 2.163 354 I HA -0.231 3.941 4.170 0.004 0.000 0.243 354 I C 2.488 178.563 176.117 -0.071 0.000 1.085 354 I CA 1.482 62.777 61.300 -0.009 0.000 1.347 354 I CB -0.689 37.239 38.000 -0.120 0.000 1.044 354 I HN 0.136 nan 8.210 nan 0.000 0.408 355 G N 0.939 109.675 108.800 -0.106 0.000 2.507 355 G HA2 -0.278 3.684 3.960 0.004 0.000 0.221 355 G HA3 -0.278 3.684 3.960 0.004 0.000 0.221 355 G C 1.707 176.499 174.900 -0.181 0.000 1.119 355 G CA 0.814 45.843 45.100 -0.118 0.000 0.751 355 G HN 0.364 nan 8.290 nan 0.000 0.574 356 K N -0.765 119.433 120.400 -0.337 0.000 2.155 356 K HA -0.025 4.297 4.320 0.004 0.000 0.203 356 K C 1.781 178.056 176.600 -0.541 0.000 1.052 356 K CA 0.922 56.879 56.287 -0.550 0.000 0.948 356 K CB -0.087 31.808 32.500 -1.008 0.000 0.728 356 K HN 0.505 nan 8.250 nan 0.000 0.448 357 Y N 0.459 120.730 120.300 -0.048 0.000 2.449 357 Y HA 0.130 4.683 4.550 0.005 0.000 0.254 357 Y C 0.568 176.439 175.900 -0.049 0.000 1.140 357 Y CA -0.992 57.080 58.100 -0.047 0.000 1.272 357 Y CB -0.027 38.400 38.460 -0.055 0.000 1.114 357 Y HN -0.097 nan 8.280 nan 0.000 0.525 358 L N 0.549 121.799 121.223 0.045 0.000 2.605 358 L HA -0.066 4.277 4.340 0.004 0.000 0.296 358 L C 0.374 177.255 176.870 0.018 0.000 1.255 358 L CA 0.137 54.983 54.840 0.009 0.000 0.879 358 L CB 0.027 42.069 42.059 -0.029 0.000 1.124 358 L HN -0.086 nan 8.230 nan 0.000 0.507 359 V N 0.000 119.921 119.914 0.012 0.000 2.409 359 V HA 0.000 4.123 4.120 0.004 0.000 0.244 359 V CA 0.000 62.308 62.300 0.014 0.000 1.235 359 V CB 0.000 31.833 31.823 0.017 0.000 1.184 359 V HN 0.000 nan 8.190 nan 0.000 0.556