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 3kv5_1_D DATA FIRST_RESID 32 DATA SEQUENCE PPPPPPVYCV CRQPYDVNRF MIECDICKDW FHGSCVGVEE HHAVDIDLYH DATA SEQUENCE CPNCAVLHGS SLMKKRRNWH RHDYTEIDDG SKPVQAGTRT FIKELRSRVF DATA SEQUENCE PSADEIIIKM HGSQLTQRYL EKHGFDVPIM VPKLDDLGLR LPSPTFSVMD DATA SEQUENCE VERYVGGDKV IDVIDVARQA DSKMTLHNYV KYFMNPNRPK VLNVISLEFS DATA SEQUENCE DTKMSELVEV PDIAKKLSWV ENYWPDDSVF PKPFVQKYCL MGVQDSYTDF DATA SEQUENCE HIDFGGTSVW YHVLWGEKIF YLIKPTDENL ARYESWSSSV TQSEVFFGDK DATA SEQUENCE VDKCYKCVVK QGHTLFVPTG WIHAVLTSQD CMAFGGNFLH NLNIGMQLRC DATA SEQUENCE YEMEKRLKTP DLFKFPFFEA ICWFVAKNLL ETLKELREDG FQPQTYLVQG DATA SEQUENCE VKALHTALKL WMKKELXXXH AFEIPDNVRP GHLIKELSKV IRAIEEEN 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.294 177.300 -0.011 0.000 1.155 32 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 32 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 33 P HA 0.328 nan 4.420 nan 0.000 0.275 33 P C -2.288 175.001 177.300 -0.017 0.000 1.227 33 P CA -0.699 62.393 63.100 -0.013 0.000 0.781 33 P CB 0.555 32.248 31.700 -0.012 0.000 0.906 34 P HA 0.122 nan 4.420 nan 0.000 0.264 34 P C -2.035 175.248 177.300 -0.030 0.000 1.193 34 P CA -0.641 62.443 63.100 -0.027 0.000 0.763 34 P CB -0.173 31.509 31.700 -0.030 0.000 0.810 35 P HA 0.339 nan 4.420 nan 0.000 0.289 35 P C -2.513 174.760 177.300 -0.045 0.000 1.299 35 P CA -1.591 61.489 63.100 -0.034 0.000 0.766 35 P CB -1.118 30.562 31.700 -0.033 0.000 1.226 36 P HA 0.240 nan 4.420 nan 0.000 0.265 36 P C -2.230 175.011 177.300 -0.099 0.000 1.193 36 P CA -0.409 62.668 63.100 -0.038 0.000 0.765 36 P CB -1.150 30.547 31.700 -0.005 0.000 0.823 37 P HA 0.089 nan 4.420 nan 0.000 0.269 37 P C -0.874 176.110 177.300 -0.526 0.000 1.215 37 P CA 0.097 62.964 63.100 -0.389 0.000 0.780 37 P CB 0.497 31.916 31.700 -0.469 0.000 0.898 38 V N 3.197 122.733 119.914 -0.631 0.000 2.448 38 V HA 0.417 4.549 4.120 0.020 0.000 0.295 38 V C -0.566 175.190 176.094 -0.564 0.000 1.025 38 V CA -0.278 61.764 62.300 -0.431 0.000 0.859 38 V CB 0.630 32.332 31.823 -0.202 0.000 0.988 38 V HN 0.480 nan 8.190 nan 0.000 0.431 39 Y N 1.323 121.590 120.300 -0.055 0.000 2.773 39 Y HA 0.714 5.276 4.550 0.020 0.000 0.323 39 Y C 0.642 176.431 175.900 -0.185 0.000 1.183 39 Y CA -0.572 57.444 58.100 -0.139 0.000 1.144 39 Y CB 1.055 39.428 38.460 -0.144 0.000 1.340 39 Y HN 0.888 nan 8.280 nan 0.000 0.531 40 C N -0.372 118.806 119.300 -0.203 0.000 0.168 40 C HA -0.228 4.244 4.460 0.020 0.000 0.017 40 C C 1.910 176.919 174.990 0.033 0.000 0.171 40 C CA 0.328 59.207 59.018 -0.231 0.000 0.499 40 C CB -1.248 26.477 27.740 -0.026 0.000 3.212 40 C HN 1.114 nan 8.230 nan 0.000 1.118 41 V N 0.882 120.955 119.914 0.265 0.000 2.809 41 V HA -0.033 4.099 4.120 0.020 0.000 0.256 41 V C 2.259 178.454 176.094 0.169 0.000 1.080 41 V CA 2.399 64.845 62.300 0.244 0.000 1.102 41 V CB -1.716 30.276 31.823 0.282 0.000 0.705 41 V HN 1.594 nan 8.190 nan 0.000 0.475 42 C N -0.804 118.609 119.300 0.190 0.000 2.481 42 C HA 0.322 4.793 4.460 0.020 0.000 0.275 42 C C 1.226 176.285 174.990 0.116 0.000 1.419 42 C CA -0.749 58.358 59.018 0.148 0.000 1.773 42 C CB -1.315 26.524 27.740 0.165 0.000 1.862 42 C HN 0.658 nan 8.230 nan 0.000 0.530 43 R N 1.822 122.388 120.500 0.111 0.000 2.873 43 R HA -0.150 4.202 4.340 0.020 0.000 0.281 43 R C -0.353 175.987 176.300 0.067 0.000 0.933 43 R CA 1.686 57.825 56.100 0.064 0.000 0.712 43 R CB -2.419 27.905 30.300 0.040 0.000 1.780 43 R HN 1.003 nan 8.270 nan 0.000 0.488 44 Q N -0.702 119.158 119.800 0.100 0.000 2.534 44 Q HA 0.705 5.057 4.340 0.020 0.000 0.290 44 Q C -2.962 173.101 176.000 0.106 0.000 0.991 44 Q CA -2.320 53.538 55.803 0.093 0.000 0.783 44 Q CB 2.478 31.283 28.738 0.112 0.000 1.470 44 Q HN -0.064 nan 8.270 nan 0.000 0.406 45 P HA -0.100 nan 4.420 nan 0.000 0.267 45 P C -1.306 176.113 177.300 0.199 0.000 1.201 45 P CA 0.115 63.271 63.100 0.093 0.000 0.775 45 P CB 0.106 31.840 31.700 0.057 0.000 0.854 46 Y N 2.055 122.435 120.300 0.133 0.000 2.544 46 Y HA 0.053 4.615 4.550 0.020 0.000 0.330 46 Y C 0.374 176.327 175.900 0.088 0.000 1.136 46 Y CA 0.249 58.438 58.100 0.148 0.000 1.417 46 Y CB 0.197 38.736 38.460 0.132 0.000 1.229 46 Y HN 0.259 nan 8.280 nan 0.000 0.532 47 D N 5.683 125.746 120.400 -0.562 0.000 2.381 47 D HA 0.133 4.785 4.640 0.020 0.000 0.235 47 D C 0.480 176.283 176.300 -0.828 0.000 1.068 47 D CA -0.270 53.451 54.000 -0.465 0.000 0.832 47 D CB 1.814 42.508 40.800 -0.176 0.000 1.101 47 D HN 0.566 nan 8.370 nan 0.000 0.515 48 V N 4.015 123.564 119.914 -0.609 0.000 2.867 48 V HA -0.152 3.980 4.120 0.020 0.000 0.260 48 V C 1.590 177.588 176.094 -0.159 0.000 1.099 48 V CA 1.284 63.367 62.300 -0.362 0.000 1.122 48 V CB -0.670 31.120 31.823 -0.054 0.000 0.708 48 V HN 0.595 nan 8.190 nan 0.000 0.490 49 N N -0.150 118.469 118.700 -0.135 0.000 2.322 49 N HA 0.148 4.900 4.740 0.020 0.000 0.194 49 N C 0.303 175.805 175.510 -0.013 0.000 1.126 49 N CA -0.121 52.900 53.050 -0.047 0.000 0.845 49 N CB 0.292 38.758 38.487 -0.036 0.000 0.976 49 N HN 0.447 nan 8.380 nan 0.000 0.475 50 R N 0.787 121.270 120.500 -0.028 0.000 2.534 50 R HA 0.204 4.556 4.340 0.020 0.000 0.301 50 R C -1.096 175.303 176.300 0.165 0.000 0.961 50 R CA -0.843 55.304 56.100 0.077 0.000 0.871 50 R CB 1.503 31.851 30.300 0.080 0.000 1.170 50 R HN -0.004 nan 8.270 nan 0.000 0.446 51 F N 4.352 124.352 119.950 0.083 0.000 2.538 51 F HA 0.234 4.773 4.527 0.020 0.000 0.371 51 F C -0.537 175.349 175.800 0.142 0.000 1.087 51 F CA 0.343 58.401 58.000 0.097 0.000 1.250 51 F CB 0.417 39.456 39.000 0.067 0.000 1.110 51 F HN 0.358 nan 8.300 nan 0.000 0.570 52 M N 7.854 127.186 119.600 -0.446 0.000 2.572 52 M HA 0.481 4.973 4.480 0.020 0.000 0.299 52 M C -1.351 174.698 176.300 -0.419 0.000 1.205 52 M CA -0.858 54.191 55.300 -0.419 0.000 0.876 52 M CB 2.596 35.193 32.600 -0.006 0.000 1.728 52 M HN 0.680 nan 8.290 nan 0.000 0.458 53 I N 1.072 121.415 120.570 -0.378 0.000 2.730 53 I HA 0.393 4.575 4.170 0.020 0.000 0.298 53 I C -1.030 174.819 176.117 -0.447 0.000 1.089 53 I CA -0.371 60.692 61.300 -0.395 0.000 1.041 53 I CB 2.310 39.943 38.000 -0.611 0.000 1.235 53 I HN 0.771 nan 8.210 nan 0.000 0.423 54 E N 6.381 126.097 120.200 -0.806 0.000 2.175 54 E HA 0.230 4.591 4.350 0.020 0.000 0.278 54 E C -1.302 175.176 176.600 -0.204 0.000 0.969 54 E CA -0.713 55.096 56.400 -0.985 0.000 0.796 54 E CB 1.555 30.116 29.700 -1.897 0.000 1.104 54 E HN 0.715 nan 8.360 nan 0.000 0.395 55 C N 4.935 124.257 119.300 0.038 0.000 2.482 55 C HA 0.133 4.605 4.460 0.020 0.000 0.378 55 C C 1.330 176.293 174.990 -0.044 0.000 1.284 55 C CA -0.236 58.842 59.018 0.100 0.000 1.826 55 C CB -0.411 27.415 27.740 0.144 0.000 2.473 55 C HN 0.996 nan 8.230 nan 0.000 0.562 56 D N 3.238 123.622 120.400 -0.027 0.000 2.310 56 D HA -0.097 4.555 4.640 0.020 0.000 0.212 56 D C 1.526 177.761 176.300 -0.107 0.000 0.965 56 D CA 1.330 55.303 54.000 -0.045 0.000 0.879 56 D CB 0.192 41.007 40.800 0.025 0.000 0.921 56 D HN 0.617 nan 8.370 nan 0.000 0.510 57 I N 0.389 120.841 120.570 -0.197 0.000 2.490 57 I HA -0.095 4.087 4.170 0.020 0.000 0.234 57 I C 2.670 178.680 176.117 -0.177 0.000 1.066 57 I CA 0.652 61.769 61.300 -0.306 0.000 1.405 57 I CB -1.631 36.016 38.000 -0.589 0.000 1.191 57 I HN 0.309 nan 8.210 nan 0.000 0.433 58 C N 0.518 119.748 119.300 -0.118 0.000 2.481 58 C HA 0.140 4.612 4.460 0.020 0.000 0.275 58 C C 1.350 176.345 174.990 0.008 0.000 1.419 58 C CA -0.301 58.700 59.018 -0.028 0.000 1.773 58 C CB -0.711 27.054 27.740 0.041 0.000 1.862 58 C HN 0.559 nan 8.230 nan 0.000 0.530 59 K N 0.620 121.015 120.400 -0.009 0.000 3.341 59 K HA -0.176 4.156 4.320 0.020 0.000 0.305 59 K C -0.314 176.296 176.600 0.018 0.000 1.270 59 K CA 1.522 57.799 56.287 -0.018 0.000 0.897 59 K CB -2.082 30.429 32.500 0.019 0.000 1.264 59 K HN 0.761 nan 8.250 nan 0.000 0.468 60 D N -1.148 119.274 120.400 0.036 0.000 2.451 60 D HA 0.489 5.141 4.640 0.020 0.000 0.259 60 D C -0.378 175.816 176.300 -0.177 0.000 1.201 60 D CA -0.131 53.880 54.000 0.017 0.000 1.028 60 D CB 0.472 41.195 40.800 -0.129 0.000 1.095 60 D HN 0.049 nan 8.370 nan 0.000 0.539 61 W N 0.039 121.097 121.300 -0.403 0.000 2.736 61 W HA 0.526 5.197 4.660 0.020 0.000 0.335 61 W C -0.916 175.191 176.519 -0.686 0.000 1.059 61 W CA -0.557 56.526 57.345 -0.437 0.000 1.226 61 W CB 1.069 30.135 29.460 -0.656 0.000 1.416 61 W HN 0.065 nan 8.180 nan 0.000 0.505 62 F N 0.528 120.458 119.950 -0.033 0.000 2.565 62 F HA 0.346 4.885 4.527 0.020 0.000 0.313 62 F C -0.006 175.657 175.800 -0.230 0.000 1.091 62 F CA -1.432 56.505 58.000 -0.105 0.000 0.915 62 F CB 1.239 40.236 39.000 -0.005 0.000 1.208 62 F HN 0.191 nan 8.300 nan 0.000 0.453 63 H N 0.578 119.718 119.070 0.117 0.000 2.803 63 H HA 0.248 4.816 4.556 0.020 0.000 0.330 63 H C 1.245 176.551 175.328 -0.037 0.000 1.057 63 H CA 0.599 56.641 56.048 -0.010 0.000 1.458 63 H CB 1.048 30.839 29.762 0.048 0.000 1.470 63 H HN 0.901 nan 8.280 nan 0.000 0.560 64 G N 1.642 110.395 108.800 -0.078 0.000 2.450 64 G HA2 -0.346 3.626 3.960 0.020 0.000 0.220 64 G HA3 -0.346 3.626 3.960 0.020 0.000 0.220 64 G C 1.759 176.752 174.900 0.155 0.000 1.130 64 G CA 1.060 46.176 45.100 0.027 0.000 0.760 64 G HN 0.653 nan 8.290 nan 0.000 0.557 65 S N -0.758 115.053 115.700 0.184 0.000 2.447 65 S HA -0.082 4.400 4.470 0.020 0.000 0.233 65 S C 2.065 176.747 174.600 0.137 0.000 1.006 65 S CA 1.145 59.435 58.200 0.151 0.000 0.957 65 S CB -0.555 62.717 63.200 0.119 0.000 0.773 65 S HN 0.320 nan 8.310 nan 0.000 0.507 66 C N 1.214 120.620 119.300 0.176 0.000 2.563 66 C HA 0.337 4.809 4.460 0.020 0.000 0.268 66 C C 2.028 177.114 174.990 0.159 0.000 1.365 66 C CA 0.224 59.351 59.018 0.182 0.000 1.754 66 C CB -0.651 27.255 27.740 0.276 0.000 1.932 66 C HN 0.691 nan 8.230 nan 0.000 0.536 67 V N -2.595 117.403 119.914 0.139 0.000 3.330 67 V HA 0.565 4.697 4.120 0.020 0.000 0.309 67 V C 0.955 177.109 176.094 0.100 0.000 1.481 67 V CA 0.522 62.883 62.300 0.102 0.000 1.068 67 V CB -0.747 31.121 31.823 0.074 0.000 0.935 67 V HN 0.427 nan 8.190 nan 0.000 0.453 68 G N 0.673 109.535 108.800 0.103 0.000 2.256 68 G HA2 -0.146 3.826 3.960 0.020 0.000 0.272 68 G HA3 -0.146 3.826 3.960 0.020 0.000 0.272 68 G C -0.241 174.715 174.900 0.094 0.000 1.076 68 G CA 0.204 45.361 45.100 0.095 0.000 0.882 68 G HN 1.072 nan 8.290 nan 0.000 0.497 69 V N 0.867 120.853 119.914 0.119 0.000 2.409 69 V HA 0.407 4.539 4.120 0.020 0.000 0.290 69 V C 0.144 176.362 176.094 0.207 0.000 1.017 69 V CA -1.303 61.092 62.300 0.157 0.000 0.841 69 V CB 1.686 33.588 31.823 0.131 0.000 1.003 69 V HN 0.368 nan 8.190 nan 0.000 0.426 70 E N 3.002 123.219 120.200 0.030 0.000 2.390 70 E HA 0.158 4.520 4.350 0.020 0.000 0.261 70 E C 0.997 177.452 176.600 -0.242 0.000 1.076 70 E CA -0.162 56.185 56.400 -0.088 0.000 0.905 70 E CB 1.244 30.765 29.700 -0.299 0.000 0.984 70 E HN 0.666 nan 8.360 nan 0.000 0.427 71 E N 0.970 120.939 120.200 -0.386 0.000 2.118 71 E HA -0.232 4.129 4.350 0.020 0.000 0.195 71 E C 1.776 178.097 176.600 -0.465 0.000 0.992 71 E CA 1.180 57.066 56.400 -0.858 0.000 0.804 71 E CB -0.211 29.097 29.700 -0.653 0.000 0.741 71 E HN 0.557 nan 8.360 nan 0.000 0.458 72 H N -0.684 118.280 119.070 -0.178 0.000 2.495 72 H HA -0.074 4.494 4.556 0.020 0.000 0.287 72 H C 1.687 177.023 175.328 0.013 0.000 1.033 72 H CA 1.374 57.371 56.048 -0.086 0.000 1.307 72 H CB -0.228 29.501 29.762 -0.055 0.000 1.401 72 H HN 0.211 nan 8.280 nan 0.000 0.555 73 H N 1.145 119.875 119.070 -0.566 0.000 2.548 73 H HA 0.274 4.842 4.556 0.020 0.000 0.268 73 H C 2.219 177.498 175.328 -0.081 0.000 0.975 73 H CA 0.924 56.817 56.048 -0.258 0.000 1.195 73 H CB -0.059 29.516 29.762 -0.310 0.000 1.397 73 H HN 0.474 nan 8.280 nan 0.000 0.572 74 A N -0.044 122.702 122.820 -0.123 0.000 1.908 74 A HA -0.153 4.179 4.320 0.020 0.000 0.218 74 A C 2.466 180.001 177.584 -0.083 0.000 1.181 74 A CA 1.680 53.684 52.037 -0.054 0.000 0.627 74 A CB -1.168 17.826 19.000 -0.011 0.000 0.818 74 A HN 0.364 nan 8.150 nan 0.000 0.445 75 V N 0.329 120.195 119.914 -0.080 0.000 3.078 75 V HA -0.135 3.996 4.120 0.020 0.000 0.265 75 V C 1.216 177.264 176.094 -0.078 0.000 1.122 75 V CA 2.224 64.481 62.300 -0.071 0.000 1.141 75 V CB -0.703 31.082 31.823 -0.063 0.000 0.735 75 V HN 0.531 nan 8.190 nan 0.000 0.498 76 D N -0.083 120.260 120.400 -0.095 0.000 2.305 76 D HA 0.151 4.803 4.640 0.020 0.000 0.206 76 D C 0.823 177.068 176.300 -0.092 0.000 0.974 76 D CA 0.386 54.367 54.000 -0.031 0.000 0.871 76 D CB 0.251 41.016 40.800 -0.058 0.000 0.947 76 D HN 0.426 nan 8.370 nan 0.000 0.516 77 I N 1.635 122.108 120.570 -0.162 0.000 2.416 77 I HA -0.025 4.156 4.170 0.020 0.000 0.288 77 I C 1.430 177.517 176.117 -0.050 0.000 1.051 77 I CA -0.209 61.032 61.300 -0.098 0.000 1.375 77 I CB 1.367 39.327 38.000 -0.068 0.000 1.407 77 I HN -0.261 nan 8.210 nan 0.000 0.516 78 D N 6.149 126.524 120.400 -0.042 0.000 2.232 78 D HA 0.115 4.766 4.640 0.020 0.000 0.220 78 D C 0.227 176.510 176.300 -0.029 0.000 0.982 78 D CA 1.346 55.325 54.000 -0.036 0.000 0.892 78 D CB 0.367 41.145 40.800 -0.036 0.000 1.040 78 D HN 0.330 nan 8.370 nan 0.000 0.463 79 L N 1.331 122.526 121.223 -0.047 0.000 2.372 79 L HA 0.254 4.605 4.340 0.020 0.000 0.273 79 L C -1.059 175.773 176.870 -0.062 0.000 0.989 79 L CA -1.143 53.677 54.840 -0.033 0.000 0.841 79 L CB 1.755 43.797 42.059 -0.027 0.000 1.225 79 L HN 0.061 nan 8.230 nan 0.000 0.414 80 Y N 3.472 123.717 120.300 -0.092 0.000 2.359 80 Y HA 0.217 4.779 4.550 0.020 0.000 0.330 80 Y C -0.301 175.639 175.900 0.067 0.000 1.143 80 Y CA 0.014 58.067 58.100 -0.078 0.000 1.318 80 Y CB 0.377 38.782 38.460 -0.091 0.000 1.234 80 Y HN 0.437 nan 8.280 nan 0.000 0.522 81 H N 5.458 123.944 119.070 -0.973 0.000 2.539 81 H HA 0.351 4.919 4.556 0.020 0.000 0.332 81 H C -0.135 174.458 175.328 -1.224 0.000 1.031 81 H CA -1.284 54.282 56.048 -0.803 0.000 1.206 81 H CB 0.807 30.329 29.762 -0.401 0.000 1.446 81 H HN 0.940 nan 8.280 nan 0.000 0.496 82 C N 2.790 121.596 119.300 -0.822 0.000 2.649 82 C HA 0.152 4.624 4.460 0.020 0.000 0.377 82 C C -0.998 173.760 174.990 -0.387 0.000 1.321 82 C CA -1.436 57.149 59.018 -0.720 0.000 2.368 82 C CB 1.297 28.506 27.740 -0.884 0.000 2.597 82 C HN 0.629 nan 8.230 nan 0.000 0.678 83 P HA -0.140 nan 4.420 nan 0.000 0.216 83 P C 1.368 178.615 177.300 -0.088 0.000 1.154 83 P CA 1.845 64.870 63.100 -0.125 0.000 0.865 83 P CB -0.080 31.576 31.700 -0.072 0.000 0.789 84 N N -1.321 117.328 118.700 -0.085 0.000 2.142 84 N HA -0.099 4.653 4.740 0.020 0.000 0.186 84 N C 1.698 177.188 175.510 -0.033 0.000 1.023 84 N CA 1.090 54.121 53.050 -0.032 0.000 0.852 84 N CB -1.052 37.441 38.487 0.009 0.000 0.998 84 N HN 0.189 nan 8.380 nan 0.000 0.424 85 C N 0.961 120.211 119.300 -0.083 0.000 2.432 85 C HA 0.118 4.590 4.460 0.020 0.000 0.280 85 C C 2.791 177.762 174.990 -0.032 0.000 1.353 85 C CA 0.226 59.192 59.018 -0.087 0.000 1.766 85 C CB -1.167 26.420 27.740 -0.255 0.000 1.924 85 C HN 0.438 nan 8.230 nan 0.000 0.509 86 A N 0.968 123.753 122.820 -0.058 0.000 2.015 86 A HA -0.078 4.254 4.320 0.020 0.000 0.219 86 A C 2.282 179.878 177.584 0.020 0.000 1.163 86 A CA 1.803 53.843 52.037 0.004 0.000 0.646 86 A CB -0.710 18.277 19.000 -0.022 0.000 0.806 86 A HN 0.659 nan 8.150 nan 0.000 0.448 87 V N -2.620 117.297 119.914 0.005 0.000 2.720 87 V HA -0.081 4.051 4.120 0.020 0.000 0.256 87 V C 1.793 177.879 176.094 -0.015 0.000 1.082 87 V CA 2.150 64.450 62.300 -0.001 0.000 1.101 87 V CB -0.402 31.420 31.823 -0.002 0.000 0.693 87 V HN 0.451 nan 8.190 nan 0.000 0.479 88 L N -1.311 119.903 121.223 -0.014 0.000 2.609 88 L HA 0.334 4.685 4.340 0.020 0.000 0.230 88 L C 2.158 178.874 176.870 -0.256 0.000 1.064 88 L CA 0.296 55.062 54.840 -0.122 0.000 0.873 88 L CB -0.033 41.936 42.059 -0.149 0.000 1.139 88 L HN 0.343 nan 8.230 nan 0.000 0.490 89 H N -0.228 118.798 119.070 -0.075 0.000 2.652 89 H HA 0.303 4.871 4.556 0.020 0.000 0.274 89 H C 0.816 176.167 175.328 0.038 0.000 1.021 89 H CA 0.668 56.670 56.048 -0.077 0.000 1.187 89 H CB 0.913 30.519 29.762 -0.261 0.000 1.505 89 H HN 0.285 nan 8.280 nan 0.000 0.530 90 G N 1.673 110.547 108.800 0.124 0.000 2.814 90 G HA2 -0.273 3.699 3.960 0.020 0.000 0.677 90 G HA3 -0.273 3.699 3.960 0.020 0.000 0.677 90 G C 0.240 175.250 174.900 0.184 0.000 1.429 90 G CA -0.085 45.086 45.100 0.119 0.000 0.868 90 G HN 0.439 nan 8.290 nan 0.000 0.553 91 S N -0.217 115.521 115.700 0.064 0.000 2.580 91 S HA 0.572 5.054 4.470 0.020 0.000 0.266 91 S C 0.995 175.495 174.600 -0.166 0.000 1.354 91 S CA 0.491 58.685 58.200 -0.009 0.000 1.008 91 S CB 1.024 64.218 63.200 -0.010 0.000 0.898 91 S HN 1.877 nan 8.310 nan 0.000 0.555 92 S N 0.638 116.184 115.700 -0.256 0.000 2.558 92 S HA 0.065 4.547 4.470 0.020 0.000 0.287 92 S C 0.186 174.600 174.600 -0.310 0.000 1.321 92 S CA -0.380 57.562 58.200 -0.430 0.000 1.048 92 S CB -0.301 62.808 63.200 -0.152 0.000 0.844 92 S HN 0.579 nan 8.310 nan 0.000 0.512 93 L N 4.228 125.236 121.223 -0.360 0.000 2.325 93 L HA 0.183 4.535 4.340 0.020 0.000 0.284 93 L C -0.011 176.802 176.870 -0.096 0.000 1.089 93 L CA -0.331 54.400 54.840 -0.182 0.000 0.836 93 L CB 0.265 42.230 42.059 -0.157 0.000 1.184 93 L HN 0.520 nan 8.230 nan 0.000 0.444 94 M N 3.680 123.250 119.600 -0.050 0.000 2.368 94 M HA 0.340 4.831 4.480 0.020 0.000 0.311 94 M C 0.010 176.315 176.300 0.009 0.000 1.168 94 M CA -0.472 54.820 55.300 -0.014 0.000 1.044 94 M CB 0.981 33.592 32.600 0.017 0.000 1.506 94 M HN 0.347 nan 8.290 nan 0.000 0.475 95 K N 1.069 121.496 120.400 0.046 0.000 2.202 95 K HA 0.290 4.622 4.320 0.020 0.000 0.264 95 K C -0.366 176.319 176.600 0.142 0.000 1.010 95 K CA -0.384 55.947 56.287 0.073 0.000 0.940 95 K CB 0.811 33.342 32.500 0.051 0.000 0.983 95 K HN 0.424 nan 8.250 nan 0.000 0.475 96 K N 2.208 122.673 120.400 0.108 0.000 2.156 96 K HA 0.206 4.538 4.320 0.020 0.000 0.271 96 K C -0.197 176.487 176.600 0.140 0.000 0.995 96 K CA -0.688 55.647 56.287 0.081 0.000 0.890 96 K CB 1.609 34.122 32.500 0.021 0.000 1.073 96 K HN 0.422 nan 8.250 nan 0.000 0.454 97 R N 2.366 122.875 120.500 0.015 0.000 2.390 97 R HA 0.150 4.501 4.340 0.020 0.000 0.291 97 R C 0.186 176.414 176.300 -0.119 0.000 1.070 97 R CA 0.064 56.129 56.100 -0.058 0.000 1.014 97 R CB 0.583 30.620 30.300 -0.438 0.000 1.007 97 R HN 0.703 nan 8.270 nan 0.000 0.466 98 R N 1.685 122.124 120.500 -0.100 0.000 2.513 98 R HA 0.132 4.484 4.340 0.020 0.000 0.245 98 R C -0.228 175.982 176.300 -0.151 0.000 0.908 98 R CA -0.125 55.908 56.100 -0.111 0.000 1.023 98 R CB 0.539 30.815 30.300 -0.040 0.000 1.338 98 R HN 0.751 nan 8.270 nan 0.000 0.575 99 N N -1.379 117.205 118.700 -0.194 0.000 2.647 99 N HA 0.095 4.847 4.740 0.020 0.000 0.266 99 N C -0.629 174.766 175.510 -0.192 0.000 1.373 99 N CA -0.727 52.245 53.050 -0.130 0.000 0.807 99 N CB 0.897 39.383 38.487 -0.002 0.000 1.513 99 N HN -0.005 nan 8.380 nan 0.000 0.505 100 W N -0.762 120.640 121.300 0.170 0.000 2.870 100 W HA 0.189 4.862 4.660 0.021 0.000 0.358 100 W C 1.321 177.944 176.519 0.173 0.000 1.043 100 W CA -0.378 57.049 57.345 0.137 0.000 1.692 100 W CB 0.332 29.860 29.460 0.114 0.000 1.100 100 W HN 0.650 nan 8.180 nan 0.000 0.557 101 H N -1.571 117.657 119.070 0.264 0.000 2.674 101 H HA 0.443 5.011 4.556 0.019 0.000 0.274 101 H C 0.128 175.532 175.328 0.126 0.000 1.121 101 H CA -0.126 56.036 56.048 0.189 0.000 1.132 101 H CB 0.204 30.052 29.762 0.143 0.000 1.606 101 H HN -0.127 nan 8.280 nan 0.000 0.558 102 R N 0.334 120.691 120.500 -0.238 0.000 2.807 102 R HA 0.246 4.598 4.340 0.020 0.000 0.276 102 R C 0.401 176.718 176.300 0.027 0.000 0.979 102 R CA -0.761 55.215 56.100 -0.207 0.000 0.928 102 R CB 0.993 31.090 30.300 -0.338 0.000 1.191 102 R HN 0.341 nan 8.270 nan 0.000 0.471 103 H N -0.330 118.716 119.070 -0.040 0.000 2.422 103 H HA -0.116 4.452 4.556 0.019 0.000 0.298 103 H C 0.093 175.388 175.328 -0.056 0.000 1.098 103 H CA 0.928 56.962 56.048 -0.022 0.000 1.315 103 H CB 0.464 30.204 29.762 -0.037 0.000 1.382 103 H HN 0.334 nan 8.280 nan 0.000 0.523 104 D N 0.373 120.784 120.400 0.017 0.000 2.467 104 D HA -0.051 4.601 4.640 0.020 0.000 0.220 104 D C 0.399 176.619 176.300 -0.134 0.000 1.103 104 D CA -0.665 53.255 54.000 -0.132 0.000 0.886 104 D CB 0.100 40.830 40.800 -0.117 0.000 1.025 104 D HN 0.345 nan 8.370 nan 0.000 0.514 105 Y N 1.538 121.811 120.300 -0.044 0.000 2.680 105 Y HA 0.018 4.579 4.550 0.020 0.000 0.303 105 Y C 1.702 177.537 175.900 -0.109 0.000 1.166 105 Y CA 0.839 58.886 58.100 -0.089 0.000 1.344 105 Y CB -0.977 37.434 38.460 -0.082 0.000 1.002 105 Y HN 0.219 nan 8.280 nan 0.000 0.537 106 T N -3.150 111.338 114.554 -0.110 0.000 3.057 106 T HA 0.094 4.456 4.350 0.020 0.000 0.254 106 T C 0.406 175.080 174.700 -0.044 0.000 1.094 106 T CA -0.224 61.849 62.100 -0.044 0.000 1.088 106 T CB -0.269 68.531 68.868 -0.113 0.000 0.934 106 T HN 0.436 nan 8.240 nan 0.000 0.497 107 E N 1.266 121.428 120.200 -0.064 0.000 2.467 107 E HA 0.173 4.535 4.350 0.020 0.000 0.264 107 E C 0.084 176.672 176.600 -0.021 0.000 1.020 107 E CA -0.276 56.096 56.400 -0.047 0.000 0.945 107 E CB 0.729 30.392 29.700 -0.062 0.000 0.942 107 E HN 0.468 nan 8.360 nan 0.000 0.449 108 I N 1.581 122.149 120.570 -0.003 0.000 2.813 108 I HA -0.107 4.075 4.170 0.020 0.000 0.287 108 I C 0.359 176.505 176.117 0.049 0.000 1.196 108 I CA 0.187 61.495 61.300 0.013 0.000 1.421 108 I CB 0.578 38.586 38.000 0.012 0.000 1.365 108 I HN 0.472 nan 8.210 nan 0.000 0.591 109 D N 4.583 125.017 120.400 0.057 0.000 3.057 109 D HA 0.049 4.701 4.640 0.020 0.000 0.246 109 D C 0.520 176.863 176.300 0.072 0.000 1.238 109 D CA -0.213 53.852 54.000 0.109 0.000 0.949 109 D CB 0.049 40.900 40.800 0.085 0.000 1.086 109 D HN 0.619 nan 8.370 nan 0.000 0.487 110 D N -0.268 120.171 120.400 0.065 0.000 2.348 110 D HA 0.111 4.762 4.640 0.020 0.000 0.211 110 D C 1.574 177.891 176.300 0.028 0.000 0.998 110 D CA 0.491 54.513 54.000 0.037 0.000 0.873 110 D CB -0.135 40.682 40.800 0.029 0.000 0.925 110 D HN 0.220 nan 8.370 nan 0.000 0.524 111 G N -0.013 108.810 108.800 0.037 0.000 2.132 111 G HA2 -0.299 3.673 3.960 0.020 0.000 0.234 111 G HA3 -0.299 3.673 3.960 0.020 0.000 0.234 111 G C 0.978 175.889 174.900 0.017 0.000 0.989 111 G CA 0.651 45.749 45.100 -0.004 0.000 0.676 111 G HN 0.694 nan 8.290 nan 0.000 0.522 112 S N -1.534 114.196 115.700 0.050 0.000 2.517 112 S HA 0.396 4.878 4.470 0.020 0.000 0.214 112 S C 0.833 175.471 174.600 0.063 0.000 0.991 112 S CA 0.414 58.641 58.200 0.044 0.000 0.906 112 S CB 0.619 63.841 63.200 0.036 0.000 0.789 112 S HN 0.300 nan 8.310 nan 0.000 0.513 113 K N 2.408 122.878 120.400 0.117 0.000 2.203 113 K HA 0.602 4.934 4.320 0.020 0.000 0.251 113 K C -3.140 173.569 176.600 0.182 0.000 0.944 113 K CA -2.385 53.983 56.287 0.135 0.000 0.829 113 K CB 1.085 33.662 32.500 0.129 0.000 1.125 113 K HN 0.083 nan 8.250 nan 0.000 0.430 114 P HA 0.177 nan 4.420 nan 0.000 0.278 114 P C -0.381 177.052 177.300 0.222 0.000 1.238 114 P CA -0.671 62.513 63.100 0.140 0.000 0.794 114 P CB 0.582 32.341 31.700 0.099 0.000 0.955 115 V N 2.793 122.847 119.914 0.233 0.000 2.694 115 V HA -0.059 4.073 4.120 0.020 0.000 0.306 115 V C 0.680 176.882 176.094 0.180 0.000 1.054 115 V CA 0.641 63.106 62.300 0.276 0.000 1.161 115 V CB -0.462 31.502 31.823 0.234 0.000 0.916 115 V HN 0.518 nan 8.190 nan 0.000 0.490 116 Q N 2.159 122.005 119.800 0.076 0.000 2.301 116 Q HA 0.689 5.041 4.340 0.020 0.000 0.267 116 Q C -0.062 175.860 176.000 -0.131 0.000 1.035 116 Q CA -0.800 54.931 55.803 -0.119 0.000 0.856 116 Q CB 1.958 30.352 28.738 -0.574 0.000 1.337 116 Q HN 0.911 nan 8.270 nan 0.000 0.450 117 A N 0.532 123.184 122.820 -0.280 0.000 2.540 117 A HA 0.404 4.736 4.320 0.020 0.000 0.239 117 A C 1.143 178.462 177.584 -0.443 0.000 1.061 117 A CA 1.025 52.532 52.037 -0.884 0.000 0.758 117 A CB -0.694 18.055 19.000 -0.419 0.000 0.991 117 A HN 1.010 nan 8.150 nan 0.000 0.502 118 G N 1.434 109.797 108.800 -0.728 0.000 2.241 118 G HA2 -0.213 3.759 3.960 0.020 0.000 0.244 118 G HA3 -0.213 3.759 3.960 0.020 0.000 0.244 118 G C 0.738 175.692 174.900 0.090 0.000 0.998 118 G CA 1.088 46.137 45.100 -0.085 0.000 0.621 118 G HN 2.133 nan 8.290 nan 0.000 0.519 119 T N -1.729 112.905 114.554 0.134 0.000 2.813 119 T HA 0.502 4.864 4.350 0.020 0.000 0.297 119 T C 1.376 176.213 174.700 0.228 0.000 1.036 119 T CA 0.671 62.905 62.100 0.223 0.000 1.044 119 T CB 1.646 70.660 68.868 0.243 0.000 0.993 119 T HN 0.501 nan 8.240 nan 0.000 0.535 120 R N 0.343 120.972 120.500 0.214 0.000 2.083 120 R HA -0.123 4.229 4.340 0.020 0.000 0.237 120 R C 2.337 178.676 176.300 0.064 0.000 1.137 120 R CA 2.169 58.317 56.100 0.079 0.000 0.951 120 R CB -1.131 29.116 30.300 -0.088 0.000 0.851 120 R HN 0.838 nan 8.270 nan 0.000 0.434 121 T N 0.569 115.217 114.554 0.158 0.000 2.788 121 T HA -0.171 4.191 4.350 0.020 0.000 0.268 121 T C 1.296 176.047 174.700 0.085 0.000 1.044 121 T CA 1.488 63.660 62.100 0.121 0.000 1.139 121 T CB -0.371 68.630 68.868 0.222 0.000 0.867 121 T HN 0.307 nan 8.240 nan 0.000 0.454 122 F N 1.602 121.550 119.950 -0.004 0.000 2.075 122 F HA -0.099 4.440 4.527 0.020 0.000 0.297 122 F C 1.827 177.534 175.800 -0.154 0.000 1.113 122 F CA 1.049 58.999 58.000 -0.083 0.000 1.218 122 F CB -0.375 38.573 39.000 -0.086 0.000 0.984 122 F HN 0.003 nan 8.300 nan 0.000 0.472 123 I N 0.909 121.509 120.570 0.050 0.000 2.361 123 I HA -0.250 3.932 4.170 0.020 0.000 0.251 123 I C 2.262 178.286 176.117 -0.155 0.000 1.133 123 I CA 1.448 62.708 61.300 -0.066 0.000 1.413 123 I CB -0.860 37.172 38.000 0.054 0.000 1.073 123 I HN 0.117 nan 8.210 nan 0.000 0.424 124 K N 1.166 121.488 120.400 -0.131 0.000 2.025 124 K HA -0.156 4.176 4.320 0.020 0.000 0.207 124 K C 1.917 178.406 176.600 -0.185 0.000 1.049 124 K CA 1.662 57.869 56.287 -0.132 0.000 0.933 124 K CB -0.224 32.211 32.500 -0.108 0.000 0.714 124 K HN 0.377 nan 8.250 nan 0.000 0.438 125 E N 0.010 120.054 120.200 -0.259 0.000 2.106 125 E HA -0.163 4.199 4.350 0.020 0.000 0.192 125 E C 1.895 178.247 176.600 -0.413 0.000 0.984 125 E CA 1.017 57.227 56.400 -0.318 0.000 0.806 125 E CB -0.170 29.323 29.700 -0.344 0.000 0.750 125 E HN 0.192 nan 8.360 nan 0.000 0.458 126 L N 1.361 122.243 121.223 -0.568 0.000 2.056 126 L HA -0.129 4.223 4.340 0.020 0.000 0.207 126 L C 2.073 178.856 176.870 -0.145 0.000 1.078 126 L CA 1.685 56.220 54.840 -0.508 0.000 0.749 126 L CB -0.158 41.497 42.059 -0.673 0.000 0.901 126 L HN -0.111 nan 8.230 nan 0.000 0.433 127 R N -0.827 119.610 120.500 -0.106 0.000 2.189 127 R HA -0.070 4.281 4.340 0.020 0.000 0.223 127 R C 2.152 178.452 176.300 -0.001 0.000 1.092 127 R CA 1.250 57.352 56.100 0.003 0.000 0.989 127 R CB -0.304 29.988 30.300 -0.013 0.000 0.876 127 R HN 0.638 nan 8.270 nan 0.000 0.457 128 S N -0.340 115.316 115.700 -0.073 0.000 2.524 128 S HA 0.116 4.598 4.470 0.020 0.000 0.216 128 S C 0.870 175.402 174.600 -0.112 0.000 0.987 128 S CA -0.381 57.773 58.200 -0.077 0.000 0.909 128 S CB 0.258 63.399 63.200 -0.099 0.000 0.781 128 S HN 0.070 nan 8.310 nan 0.000 0.521 129 R N 0.989 121.389 120.500 -0.167 0.000 2.694 129 R HA 0.389 4.740 4.340 0.020 0.000 0.268 129 R C -0.938 175.163 176.300 -0.331 0.000 1.061 129 R CA -0.002 55.888 56.100 -0.349 0.000 1.133 129 R CB 0.730 30.664 30.300 -0.609 0.000 1.020 129 R HN 0.164 nan 8.270 nan 0.000 0.475 130 V N 4.360 124.001 119.914 -0.455 0.000 2.417 130 V HA 0.445 4.576 4.120 0.020 0.000 0.291 130 V C -0.644 175.213 176.094 -0.394 0.000 1.024 130 V CA -0.463 61.692 62.300 -0.242 0.000 0.861 130 V CB 1.110 32.861 31.823 -0.120 0.000 0.985 130 V HN 0.504 nan 8.190 nan 0.000 0.436 131 F N 4.260 124.267 119.950 0.095 0.000 2.611 131 F HA 0.718 5.256 4.527 0.019 0.000 0.324 131 F C -2.183 173.675 175.800 0.096 0.000 1.061 131 F CA -2.577 55.489 58.000 0.110 0.000 0.954 131 F CB 1.388 40.514 39.000 0.210 0.000 1.301 131 F HN 0.288 nan 8.300 nan 0.000 0.482 132 P HA 0.113 nan 4.420 nan 0.000 0.280 132 P C -0.482 177.007 177.300 0.315 0.000 1.244 132 P CA -0.210 63.021 63.100 0.219 0.000 0.784 132 P CB 1.571 33.343 31.700 0.120 0.000 0.913 133 S N 2.021 117.875 115.700 0.257 0.000 2.560 133 S HA 0.176 4.658 4.470 0.020 0.000 0.284 133 S C 1.653 176.409 174.600 0.260 0.000 1.327 133 S CA 0.064 58.397 58.200 0.221 0.000 1.055 133 S CB 0.032 63.318 63.200 0.144 0.000 0.868 133 S HN 0.508 nan 8.310 nan 0.000 0.506 134 A N 3.901 126.834 122.820 0.188 0.000 2.178 134 A HA -0.047 4.284 4.320 0.020 0.000 0.218 134 A C 1.655 179.227 177.584 -0.020 0.000 1.157 134 A CA 1.364 53.453 52.037 0.086 0.000 0.689 134 A CB -0.502 18.514 19.000 0.026 0.000 0.787 134 A HN 0.902 nan 8.150 nan 0.000 0.465 135 D N 0.101 120.516 120.400 0.026 0.000 2.311 135 D HA -0.140 4.512 4.640 0.020 0.000 0.212 135 D C 1.631 177.923 176.300 -0.014 0.000 0.972 135 D CA 1.099 55.097 54.000 -0.002 0.000 0.887 135 D CB -0.183 40.630 40.800 0.022 0.000 0.915 135 D HN 0.669 nan 8.370 nan 0.000 0.497 136 E N -0.250 119.955 120.200 0.009 0.000 2.150 136 E HA -0.085 4.277 4.350 0.020 0.000 0.193 136 E C 2.155 178.698 176.600 -0.095 0.000 0.985 136 E CA 0.682 57.087 56.400 0.007 0.000 0.814 136 E CB 0.185 29.969 29.700 0.140 0.000 0.752 136 E HN 0.499 nan 8.360 nan 0.000 0.466 137 I N -1.673 118.755 120.570 -0.238 0.000 4.124 137 I HA 0.191 4.373 4.170 0.020 0.000 0.311 137 I C 1.173 177.179 176.117 -0.184 0.000 1.259 137 I CA -0.473 60.680 61.300 -0.244 0.000 1.315 137 I CB -0.016 37.722 38.000 -0.436 0.000 1.223 137 I HN -0.139 nan 8.210 nan 0.000 0.441 138 I N 1.660 122.108 120.570 -0.203 0.000 3.060 138 I HA 0.319 4.501 4.170 0.020 0.000 0.285 138 I C -0.519 175.530 176.117 -0.112 0.000 1.190 138 I CA 0.005 61.201 61.300 -0.173 0.000 1.363 138 I CB 0.809 38.706 38.000 -0.172 0.000 1.396 138 I HN -0.008 nan 8.210 nan 0.000 0.607 139 I N 3.412 123.925 120.570 -0.095 0.000 2.406 139 I HA 0.375 4.557 4.170 0.020 0.000 0.290 139 I C -0.289 175.764 176.117 -0.107 0.000 0.999 139 I CA -0.724 60.526 61.300 -0.083 0.000 1.124 139 I CB 1.611 39.583 38.000 -0.046 0.000 1.289 139 I HN 0.618 nan 8.210 nan 0.000 0.441 140 K N 8.269 128.592 120.400 -0.129 0.000 2.159 140 K HA 0.794 5.125 4.320 0.020 0.000 0.266 140 K C -0.618 175.841 176.600 -0.234 0.000 0.975 140 K CA -0.599 55.591 56.287 -0.162 0.000 0.865 140 K CB 1.978 34.387 32.500 -0.152 0.000 1.087 140 K HN 0.616 nan 8.250 nan 0.000 0.446 141 M N -0.715 118.717 119.600 -0.280 0.000 2.949 141 M HA 0.413 4.904 4.480 0.020 0.000 0.270 141 M C -1.365 174.718 176.300 -0.362 0.000 1.221 141 M CA -1.113 53.952 55.300 -0.391 0.000 0.818 141 M CB 1.759 34.126 32.600 -0.389 0.000 1.635 141 M HN 0.361 nan 8.290 nan 0.000 0.492 142 H N 0.211 119.178 119.070 -0.172 0.000 2.482 142 H HA 0.364 4.928 4.556 0.013 0.000 0.344 142 H C 1.067 176.288 175.328 -0.178 0.000 1.151 142 H CA 0.331 56.294 56.048 -0.141 0.000 1.300 142 H CB 1.704 31.397 29.762 -0.115 0.000 1.494 142 H HN 0.982 nan 8.280 nan 0.000 0.542 143 G N 0.958 109.755 108.800 -0.006 0.000 2.469 143 G HA2 -0.324 3.648 3.960 0.020 0.000 0.220 143 G HA3 -0.324 3.648 3.960 0.020 0.000 0.220 143 G C 1.620 176.443 174.900 -0.128 0.000 1.136 143 G CA 1.256 46.299 45.100 -0.095 0.000 0.759 143 G HN 0.620 nan 8.290 nan 0.000 0.562 144 S N 0.046 115.696 115.700 -0.082 0.000 2.440 144 S HA -0.142 4.340 4.470 0.020 0.000 0.238 144 S C 2.049 176.578 174.600 -0.120 0.000 1.010 144 S CA 1.595 59.740 58.200 -0.092 0.000 0.972 144 S CB -0.254 62.906 63.200 -0.067 0.000 0.774 144 S HN 0.620 nan 8.310 nan 0.000 0.501 145 Q N -0.221 119.480 119.800 -0.165 0.000 2.402 145 Q HA 0.317 4.669 4.340 0.020 0.000 0.206 145 Q C 0.045 175.795 176.000 -0.416 0.000 0.919 145 Q CA -0.084 55.565 55.803 -0.257 0.000 0.923 145 Q CB -0.044 28.506 28.738 -0.313 0.000 1.048 145 Q HN 0.419 nan 8.270 nan 0.000 0.515 146 L N 2.926 123.906 121.223 -0.406 0.000 2.415 146 L HA 0.124 4.475 4.340 0.020 0.000 0.269 146 L C -0.152 176.525 176.870 -0.321 0.000 1.244 146 L CA 0.498 55.057 54.840 -0.469 0.000 1.113 146 L CB -0.425 41.316 42.059 -0.530 0.000 1.352 146 L HN 0.043 nan 8.230 nan 0.000 0.433 147 T N -0.880 113.554 114.554 -0.201 0.000 2.940 147 T HA 0.270 4.632 4.350 0.020 0.000 0.288 147 T C 0.654 175.299 174.700 -0.091 0.000 1.045 147 T CA -0.452 61.572 62.100 -0.127 0.000 1.018 147 T CB 1.340 70.171 68.868 -0.062 0.000 1.151 147 T HN 0.481 nan 8.240 nan 0.000 0.529 148 Q N -0.028 119.714 119.800 -0.097 0.000 2.124 148 Q HA -0.133 4.219 4.340 0.020 0.000 0.202 148 Q C 2.383 178.349 176.000 -0.055 0.000 0.977 148 Q CA 1.115 56.865 55.803 -0.088 0.000 0.850 148 Q CB -0.082 28.618 28.738 -0.062 0.000 0.901 148 Q HN 0.705 nan 8.270 nan 0.000 0.429 149 R N -0.511 119.973 120.500 -0.027 0.000 2.083 149 R HA -0.234 4.118 4.340 0.020 0.000 0.237 149 R C 2.173 178.461 176.300 -0.019 0.000 1.137 149 R CA 1.818 57.906 56.100 -0.020 0.000 0.951 149 R CB -0.643 29.656 30.300 -0.002 0.000 0.851 149 R HN 0.433 nan 8.270 nan 0.000 0.434 150 Y N 1.255 121.508 120.300 -0.079 0.000 2.165 150 Y HA -0.210 4.353 4.550 0.021 0.000 0.286 150 Y C 2.015 177.899 175.900 -0.025 0.000 1.155 150 Y CA 1.888 59.980 58.100 -0.013 0.000 1.164 150 Y CB -0.220 38.220 38.460 -0.033 0.000 0.978 150 Y HN 0.068 nan 8.280 nan 0.000 0.513 151 L N -0.190 121.034 121.223 0.001 0.000 2.156 151 L HA -0.155 4.197 4.340 0.020 0.000 0.208 151 L C 2.294 179.039 176.870 -0.208 0.000 1.095 151 L CA 1.381 56.157 54.840 -0.108 0.000 0.770 151 L CB -0.496 41.462 42.059 -0.169 0.000 0.914 151 L HN 0.269 nan 8.230 nan 0.000 0.439 152 E N 0.244 120.305 120.200 -0.231 0.000 2.106 152 E HA -0.253 4.109 4.350 0.020 0.000 0.192 152 E C 2.086 178.527 176.600 -0.265 0.000 0.984 152 E CA 1.051 57.270 56.400 -0.301 0.000 0.806 152 E CB 0.057 29.655 29.700 -0.170 0.000 0.750 152 E HN 0.363 nan 8.360 nan 0.000 0.458 153 K N 0.258 120.459 120.400 -0.332 0.000 2.044 153 K HA -0.106 4.226 4.320 0.020 0.000 0.204 153 K C 1.751 177.991 176.600 -0.601 0.000 1.049 153 K CA 1.093 57.092 56.287 -0.481 0.000 0.945 153 K CB 0.151 32.250 32.500 -0.668 0.000 0.724 153 K HN 0.183 nan 8.250 nan 0.000 0.440 154 H N -0.547 118.320 119.070 -0.337 0.000 2.592 154 H HA 0.211 4.780 4.556 0.022 0.000 0.265 154 H C 0.899 176.131 175.328 -0.160 0.000 0.955 154 H CA 0.737 56.607 56.048 -0.298 0.000 1.175 154 H CB 0.695 30.136 29.762 -0.536 0.000 1.433 154 H HN 0.465 nan 8.280 nan 0.000 0.537 155 G N 1.348 110.101 108.800 -0.078 0.000 2.796 155 G HA2 -0.228 3.744 3.960 0.020 0.000 0.571 155 G HA3 -0.228 3.744 3.960 0.020 0.000 0.571 155 G C -1.113 173.879 174.900 0.153 0.000 1.370 155 G CA -0.301 44.804 45.100 0.008 0.000 0.856 155 G HN 0.272 nan 8.290 nan 0.000 0.538 156 F N 2.221 122.165 119.950 -0.011 0.000 2.809 156 F HA 0.568 5.106 4.527 0.019 0.000 0.369 156 F C 0.280 176.130 175.800 0.084 0.000 1.225 156 F CA -1.237 56.773 58.000 0.017 0.000 1.201 156 F CB 0.768 39.750 39.000 -0.030 0.000 1.527 156 F HN 0.544 nan 8.300 nan 0.000 0.565 157 D N 1.879 122.370 120.400 0.151 0.000 2.556 157 D HA 0.321 4.973 4.640 0.020 0.000 0.237 157 D C -0.648 175.805 176.300 0.254 0.000 1.296 157 D CA 0.089 54.178 54.000 0.147 0.000 0.807 157 D CB 0.163 41.069 40.800 0.176 0.000 1.084 157 D HN 0.084 nan 8.370 nan 0.000 0.510 158 V N -3.899 116.036 119.914 0.036 0.000 2.925 158 V HA 0.740 4.872 4.120 0.020 0.000 0.311 158 V C -3.053 172.838 176.094 -0.339 0.000 1.104 158 V CA -2.611 59.583 62.300 -0.176 0.000 0.954 158 V CB 2.065 33.869 31.823 -0.031 0.000 1.022 158 V HN -0.295 nan 8.190 nan 0.000 0.427 159 P HA 0.440 nan 4.420 nan 0.000 0.269 159 P C -0.763 176.464 177.300 -0.122 0.000 1.215 159 P CA 0.183 63.046 63.100 -0.394 0.000 0.780 159 P CB 0.440 31.809 31.700 -0.551 0.000 0.898 160 I N 2.201 122.799 120.570 0.046 0.000 2.465 160 I HA 0.444 4.626 4.170 0.020 0.000 0.291 160 I C -0.154 176.022 176.117 0.099 0.000 1.014 160 I CA -0.873 60.457 61.300 0.050 0.000 1.093 160 I CB 1.797 39.808 38.000 0.017 0.000 1.267 160 I HN 0.243 nan 8.210 nan 0.000 0.431 161 M N 7.459 127.061 119.600 0.004 0.000 2.268 161 M HA 0.509 5.001 4.480 0.020 0.000 0.344 161 M C -1.526 174.770 176.300 -0.007 0.000 1.106 161 M CA -0.324 54.977 55.300 0.002 0.000 1.010 161 M CB 1.522 34.078 32.600 -0.073 0.000 1.649 161 M HN 0.277 nan 8.290 nan 0.000 0.443 162 V N 8.850 128.799 119.914 0.060 0.000 2.340 162 V HA 0.335 4.467 4.120 0.020 0.000 0.277 162 V C -2.113 173.979 176.094 -0.003 0.000 1.017 162 V CA -1.054 61.269 62.300 0.037 0.000 0.820 162 V CB 1.108 33.024 31.823 0.156 0.000 1.028 162 V HN 0.799 nan 8.190 nan 0.000 0.436 163 P HA -0.096 nan 4.420 nan 0.000 0.215 163 P C 0.230 177.535 177.300 0.008 0.000 1.153 163 P CA 1.318 64.238 63.100 -0.301 0.000 0.853 163 P CB 0.289 31.807 31.700 -0.304 0.000 0.788 164 K N -0.983 119.458 120.400 0.068 0.000 2.156 164 K HA 0.330 4.662 4.320 0.020 0.000 0.250 164 K C 0.704 177.363 176.600 0.098 0.000 0.955 164 K CA -0.663 55.685 56.287 0.102 0.000 0.855 164 K CB 1.280 33.821 32.500 0.068 0.000 1.101 164 K HN -0.118 nan 8.250 nan 0.000 0.434 165 L N 1.186 122.461 121.223 0.087 0.000 2.478 165 L HA -0.039 4.313 4.340 0.020 0.000 0.223 165 L C -0.313 176.548 176.870 -0.014 0.000 1.140 165 L CA 0.433 55.292 54.840 0.031 0.000 0.842 165 L CB -0.140 41.915 42.059 -0.007 0.000 0.953 165 L HN 0.634 nan 8.230 nan 0.000 0.452 166 D N 1.342 121.734 120.400 -0.012 0.000 2.586 166 D HA -0.068 4.584 4.640 0.020 0.000 0.234 166 D C 0.623 176.890 176.300 -0.055 0.000 1.132 166 D CA 0.719 54.693 54.000 -0.042 0.000 0.860 166 D CB 0.180 40.945 40.800 -0.059 0.000 1.159 166 D HN 0.127 nan 8.370 nan 0.000 0.490 167 D N 0.880 121.238 120.400 -0.070 0.000 3.046 167 D HA -0.230 4.422 4.640 0.020 0.000 0.210 167 D C 1.271 177.513 176.300 -0.097 0.000 1.124 167 D CA 0.471 54.422 54.000 -0.082 0.000 0.986 167 D CB -0.944 39.808 40.800 -0.080 0.000 1.118 167 D HN 0.422 nan 8.370 nan 0.000 0.416 168 L N -0.192 120.975 121.223 -0.092 0.000 2.240 168 L HA 0.054 4.405 4.340 0.020 0.000 0.211 168 L C 2.133 178.915 176.870 -0.146 0.000 1.106 168 L CA 1.396 56.171 54.840 -0.107 0.000 0.793 168 L CB -0.236 41.785 42.059 -0.062 0.000 0.927 168 L HN 0.373 nan 8.230 nan 0.000 0.446 169 G N 0.524 109.238 108.800 -0.143 0.000 2.176 169 G HA2 -0.292 3.680 3.960 0.020 0.000 0.253 169 G HA3 -0.292 3.680 3.960 0.020 0.000 0.253 169 G C 0.008 174.789 174.900 -0.199 0.000 0.979 169 G CA 0.195 45.200 45.100 -0.158 0.000 0.641 169 G HN 0.189 nan 8.290 nan 0.000 0.530 170 L N 1.417 122.504 121.223 -0.226 0.000 2.315 170 L HA 0.748 5.099 4.340 0.020 0.000 0.283 170 L C 0.556 177.273 176.870 -0.255 0.000 1.089 170 L CA -0.800 53.860 54.840 -0.300 0.000 0.833 170 L CB 0.616 42.463 42.059 -0.354 0.000 1.170 170 L HN 0.295 nan 8.230 nan 0.000 0.442 171 R N 5.305 125.661 120.500 -0.240 0.000 2.393 171 R HA 0.779 5.131 4.340 0.020 0.000 0.310 171 R C -1.543 174.598 176.300 -0.265 0.000 0.968 171 R CA -0.491 55.481 56.100 -0.214 0.000 0.867 171 R CB 0.736 30.935 30.300 -0.169 0.000 1.124 171 R HN 0.810 nan 8.270 nan 0.000 0.450 172 L N 4.352 125.400 121.223 -0.292 0.000 2.341 172 L HA 0.653 5.005 4.340 0.020 0.000 0.254 172 L C -2.055 174.581 176.870 -0.391 0.000 1.040 172 L CA -2.368 52.222 54.840 -0.416 0.000 0.837 172 L CB 2.468 44.278 42.059 -0.416 0.000 1.425 172 L HN 0.656 nan 8.230 nan 0.000 0.414 173 P HA 0.075 nan 4.420 nan 0.000 0.274 173 P C -0.386 176.795 177.300 -0.198 0.000 1.256 173 P CA -0.306 62.487 63.100 -0.512 0.000 0.795 173 P CB 0.993 31.988 31.700 -1.175 0.000 1.038 174 S N 0.794 116.459 115.700 -0.058 0.000 2.549 174 S HA 0.001 4.483 4.470 0.020 0.000 0.278 174 S C -1.470 173.236 174.600 0.176 0.000 1.344 174 S CA -0.510 57.731 58.200 0.068 0.000 1.025 174 S CB -0.675 62.588 63.200 0.104 0.000 0.851 174 S HN 0.255 nan 8.310 nan 0.000 0.530 175 P HA 0.044 nan 4.420 nan 0.000 0.234 175 P C 0.940 178.416 177.300 0.292 0.000 1.167 175 P CA 0.898 64.155 63.100 0.262 0.000 0.763 175 P CB -0.108 31.707 31.700 0.192 0.000 0.835 176 T N -5.789 108.908 114.554 0.237 0.000 3.086 176 T HA 0.107 4.469 4.350 0.020 0.000 0.250 176 T C 0.370 175.229 174.700 0.264 0.000 1.074 176 T CA -0.378 61.831 62.100 0.181 0.000 0.988 176 T CB -0.860 68.076 68.868 0.114 0.000 0.988 176 T HN -0.163 nan 8.240 nan 0.000 0.530 177 F N 4.592 124.665 119.950 0.205 0.000 2.571 177 F HA 0.360 4.898 4.527 0.019 0.000 0.384 177 F C 0.880 176.905 175.800 0.375 0.000 1.058 177 F CA -0.607 57.521 58.000 0.213 0.000 1.200 177 F CB 0.292 39.398 39.000 0.177 0.000 1.077 177 F HN 0.322 nan 8.300 nan 0.000 0.558 178 S N 3.811 119.496 115.700 -0.024 0.000 2.766 178 S HA 0.462 4.944 4.470 0.020 0.000 0.307 178 S C 0.977 175.541 174.600 -0.060 0.000 1.121 178 S CA -0.285 57.990 58.200 0.125 0.000 0.980 178 S CB 1.106 64.295 63.200 -0.018 0.000 1.159 178 S HN 0.744 nan 8.310 nan 0.000 0.546 179 V N -1.374 118.562 119.914 0.037 0.000 2.594 179 V HA -0.103 4.029 4.120 0.020 0.000 0.253 179 V C 2.088 178.122 176.094 -0.100 0.000 1.069 179 V CA 1.730 63.969 62.300 -0.100 0.000 1.082 179 V CB -1.388 30.290 31.823 -0.241 0.000 0.680 179 V HN 0.800 nan 8.190 nan 0.000 0.469 180 M N 0.244 119.793 119.600 -0.086 0.000 2.319 180 M HA -0.079 4.413 4.480 0.020 0.000 0.265 180 M C 1.916 178.153 176.300 -0.106 0.000 1.068 180 M CA 1.757 57.022 55.300 -0.059 0.000 1.118 180 M CB -0.483 32.096 32.600 -0.035 0.000 1.395 180 M HN 0.342 nan 8.290 nan 0.000 0.435 181 D N -0.016 120.216 120.400 -0.280 0.000 2.144 181 D HA -0.099 4.553 4.640 0.020 0.000 0.200 181 D C 2.101 178.210 176.300 -0.318 0.000 0.978 181 D CA 1.218 54.950 54.000 -0.447 0.000 0.833 181 D CB -0.088 39.963 40.800 -1.249 0.000 0.961 181 D HN 0.158 nan 8.370 nan 0.000 0.470 182 V N 1.264 120.970 119.914 -0.346 0.000 2.343 182 V HA -0.215 3.917 4.120 0.020 0.000 0.247 182 V C 2.452 178.595 176.094 0.080 0.000 1.051 182 V CA 1.627 63.915 62.300 -0.021 0.000 1.036 182 V CB -0.441 31.373 31.823 -0.016 0.000 0.654 182 V HN 0.219 nan 8.190 nan 0.000 0.451 183 E N 0.273 120.501 120.200 0.046 0.000 2.077 183 E HA -0.271 4.091 4.350 0.020 0.000 0.193 183 E C 2.463 179.126 176.600 0.105 0.000 0.989 183 E CA 1.334 57.788 56.400 0.090 0.000 0.800 183 E CB -0.083 29.675 29.700 0.095 0.000 0.746 183 E HN 0.480 nan 8.360 nan 0.000 0.452 184 R N -0.911 119.652 120.500 0.104 0.000 2.096 184 R HA -0.169 4.183 4.340 0.020 0.000 0.235 184 R C 1.863 178.206 176.300 0.072 0.000 1.127 184 R CA 1.611 57.758 56.100 0.078 0.000 0.968 184 R CB -0.117 30.222 30.300 0.065 0.000 0.861 184 R HN 0.258 nan 8.270 nan 0.000 0.440 185 Y N -1.286 119.058 120.300 0.073 0.000 2.397 185 Y HA -0.013 4.549 4.550 0.021 0.000 0.292 185 Y C 2.036 177.983 175.900 0.079 0.000 1.115 185 Y CA 0.565 58.724 58.100 0.099 0.000 1.208 185 Y CB 0.334 38.897 38.460 0.171 0.000 1.046 185 Y HN -0.133 nan 8.280 nan 0.000 0.552 186 V N -1.429 118.620 119.914 0.224 0.000 2.825 186 V HA 0.310 4.442 4.120 0.020 0.000 0.246 186 V C 0.727 176.884 176.094 0.105 0.000 1.068 186 V CA 0.956 63.348 62.300 0.152 0.000 1.088 186 V CB -0.467 31.434 31.823 0.129 0.000 0.733 186 V HN 0.455 nan 8.190 nan 0.000 0.468 187 G N -0.374 108.482 108.800 0.094 0.000 3.355 187 G HA2 0.070 4.042 3.960 0.020 0.000 0.686 187 G HA3 0.070 4.042 3.960 0.020 0.000 0.686 187 G C 0.513 175.463 174.900 0.083 0.000 1.097 187 G CA -0.314 44.827 45.100 0.068 0.000 0.881 187 G HN 0.558 nan 8.290 nan 0.000 0.550 188 G N 0.336 109.187 108.800 0.086 0.000 2.470 188 G HA2 -0.027 3.945 3.960 0.020 0.000 0.220 188 G HA3 -0.027 3.945 3.960 0.020 0.000 0.220 188 G C 1.048 176.023 174.900 0.125 0.000 1.121 188 G CA 1.562 46.744 45.100 0.138 0.000 0.766 188 G HN 0.700 nan 8.290 nan 0.000 0.553 189 D N -0.158 120.282 120.400 0.068 0.000 2.355 189 D HA 0.035 4.687 4.640 0.020 0.000 0.218 189 D C 1.124 177.462 176.300 0.064 0.000 1.004 189 D CA 0.214 54.250 54.000 0.059 0.000 0.880 189 D CB 0.214 41.030 40.800 0.027 0.000 0.911 189 D HN 0.312 nan 8.370 nan 0.000 0.528 190 K N 1.237 121.679 120.400 0.070 0.000 2.448 190 K HA 0.113 4.445 4.320 0.020 0.000 0.278 190 K C -0.418 176.220 176.600 0.063 0.000 1.009 190 K CA -0.117 56.207 56.287 0.062 0.000 0.995 190 K CB 0.838 33.378 32.500 0.066 0.000 0.917 190 K HN -0.274 nan 8.250 nan 0.000 0.481 191 V N 6.796 126.739 119.914 0.048 0.000 2.465 191 V HA 0.317 4.449 4.120 0.020 0.000 0.279 191 V C 0.336 176.446 176.094 0.026 0.000 1.045 191 V CA -0.471 61.855 62.300 0.042 0.000 0.938 191 V CB 0.655 32.498 31.823 0.034 0.000 0.986 191 V HN 0.702 nan 8.190 nan 0.000 0.467 192 I N 0.294 120.872 120.570 0.012 0.000 2.934 192 I HA 0.672 4.854 4.170 0.020 0.000 0.306 192 I C -0.984 175.107 176.117 -0.044 0.000 1.110 192 I CA -0.945 60.343 61.300 -0.020 0.000 1.019 192 I CB 2.610 40.577 38.000 -0.055 0.000 1.227 192 I HN 0.344 nan 8.210 nan 0.000 0.434 193 D N 3.790 124.154 120.400 -0.058 0.000 2.295 193 D HA 0.433 5.085 4.640 0.020 0.000 0.248 193 D C -0.351 175.879 176.300 -0.117 0.000 1.154 193 D CA -0.004 53.954 54.000 -0.070 0.000 0.857 193 D CB 2.546 43.312 40.800 -0.057 0.000 1.117 193 D HN 0.276 nan 8.370 nan 0.000 0.468 194 V N 2.966 122.813 119.914 -0.112 0.000 2.769 194 V HA 0.499 4.631 4.120 0.020 0.000 0.312 194 V C 0.360 176.386 176.094 -0.113 0.000 1.058 194 V CA -0.879 61.334 62.300 -0.145 0.000 0.952 194 V CB 2.181 33.928 31.823 -0.125 0.000 1.019 194 V HN 0.359 nan 8.190 nan 0.000 0.445 195 I N 2.037 122.538 120.570 -0.114 0.000 2.418 195 I HA 0.321 4.503 4.170 0.020 0.000 0.287 195 I C -0.618 175.444 176.117 -0.092 0.000 1.008 195 I CA -0.382 60.861 61.300 -0.096 0.000 1.104 195 I CB 1.758 39.704 38.000 -0.089 0.000 1.264 195 I HN 0.555 nan 8.210 nan 0.000 0.438 196 D N 6.623 126.969 120.400 -0.090 0.000 2.435 196 D HA 0.097 4.749 4.640 0.020 0.000 0.230 196 D C 1.105 177.374 176.300 -0.053 0.000 1.215 196 D CA -0.056 53.898 54.000 -0.076 0.000 0.947 196 D CB 1.159 41.935 40.800 -0.039 0.000 1.048 196 D HN 0.291 nan 8.370 nan 0.000 0.512 197 V N 3.945 123.848 119.914 -0.020 0.000 2.324 197 V HA -0.296 3.836 4.120 0.020 0.000 0.250 197 V C 2.458 178.565 176.094 0.022 0.000 1.060 197 V CA 2.230 64.539 62.300 0.015 0.000 1.042 197 V CB -0.722 31.145 31.823 0.073 0.000 0.650 197 V HN 0.659 nan 8.190 nan 0.000 0.450 198 A N -0.958 121.894 122.820 0.053 0.000 2.168 198 A HA -0.075 4.257 4.320 0.020 0.000 0.215 198 A C 2.303 179.908 177.584 0.035 0.000 1.152 198 A CA 1.146 53.245 52.037 0.103 0.000 0.716 198 A CB -0.307 18.794 19.000 0.169 0.000 0.794 198 A HN 0.555 nan 8.150 nan 0.000 0.465 199 R N -2.122 118.302 120.500 -0.127 0.000 2.419 199 R HA 0.089 4.440 4.340 0.020 0.000 0.235 199 R C -0.196 175.749 176.300 -0.592 0.000 0.899 199 R CA 0.026 55.913 56.100 -0.355 0.000 1.048 199 R CB 0.423 30.631 30.300 -0.153 0.000 1.182 199 R HN 0.342 nan 8.270 nan 0.000 0.544 200 Q N -0.698 118.896 119.800 -0.343 0.000 2.468 200 Q HA -0.173 4.179 4.340 0.020 0.000 0.289 200 Q C -0.923 174.957 176.000 -0.199 0.000 1.299 200 Q CA 1.143 56.800 55.803 -0.244 0.000 0.838 200 Q CB -1.866 26.717 28.738 -0.259 0.000 1.195 200 Q HN 0.422 nan 8.270 nan 0.000 0.456 201 A N 0.282 123.005 122.820 -0.162 0.000 2.356 201 A HA 0.701 5.033 4.320 0.020 0.000 0.323 201 A C -0.481 177.047 177.584 -0.094 0.000 1.119 201 A CA -0.652 51.313 52.037 -0.120 0.000 0.790 201 A CB 1.044 19.979 19.000 -0.109 0.000 1.273 201 A HN 0.164 nan 8.150 nan 0.000 0.452 202 D N 0.560 120.910 120.400 -0.083 0.000 2.248 202 D HA 0.657 5.308 4.640 0.020 0.000 0.246 202 D C 0.050 176.310 176.300 -0.068 0.000 1.027 202 D CA -0.255 53.699 54.000 -0.076 0.000 0.853 202 D CB 1.748 42.502 40.800 -0.076 0.000 1.243 202 D HN 0.646 nan 8.370 nan 0.000 0.462 203 S N 0.140 115.803 115.700 -0.062 0.000 2.843 203 S HA 0.705 5.187 4.470 0.020 0.000 0.301 203 S C -1.244 173.330 174.600 -0.044 0.000 1.206 203 S CA -1.131 57.032 58.200 -0.060 0.000 0.875 203 S CB 1.491 64.656 63.200 -0.059 0.000 1.248 203 S HN 0.344 nan 8.310 nan 0.000 0.555 204 K N -0.113 120.267 120.400 -0.033 0.000 2.426 204 K HA 0.718 5.050 4.320 0.020 0.000 0.251 204 K C -1.282 175.336 176.600 0.030 0.000 0.941 204 K CA -0.569 55.715 56.287 -0.006 0.000 0.808 204 K CB 2.201 34.701 32.500 -0.001 0.000 1.265 204 K HN 0.670 nan 8.250 nan 0.000 0.432 205 M N 0.581 120.211 119.600 0.050 0.000 2.618 205 M HA 0.277 4.769 4.480 0.020 0.000 0.281 205 M C -0.372 175.987 176.300 0.098 0.000 1.267 205 M CA -1.030 54.328 55.300 0.098 0.000 0.845 205 M CB 2.436 35.124 32.600 0.146 0.000 1.732 205 M HN 0.731 nan 8.290 nan 0.000 0.461 206 T N -0.896 113.735 114.554 0.129 0.000 2.913 206 T HA 0.325 4.687 4.350 0.020 0.000 0.287 206 T C 0.694 175.495 174.700 0.167 0.000 1.008 206 T CA -0.819 61.361 62.100 0.134 0.000 1.067 206 T CB 1.149 70.110 68.868 0.155 0.000 0.996 206 T HN 0.634 nan 8.240 nan 0.000 0.513 207 L N 1.115 122.430 121.223 0.154 0.000 2.079 207 L HA -0.070 4.282 4.340 0.020 0.000 0.210 207 L C 2.466 179.464 176.870 0.215 0.000 1.081 207 L CA 2.228 57.173 54.840 0.176 0.000 0.752 207 L CB -1.271 40.868 42.059 0.134 0.000 0.896 207 L HN 1.022 nan 8.230 nan 0.000 0.433 208 H N -0.418 118.724 119.070 0.120 0.000 2.319 208 H HA -0.166 4.402 4.556 0.020 0.000 0.299 208 H C 2.061 177.464 175.328 0.126 0.000 1.092 208 H CA 2.332 58.444 56.048 0.106 0.000 1.302 208 H CB -0.118 29.691 29.762 0.079 0.000 1.373 208 H HN 0.398 nan 8.280 nan 0.000 0.497 209 N N -0.593 118.132 118.700 0.042 0.000 2.188 209 N HA -0.176 4.576 4.740 0.020 0.000 0.184 209 N C 1.714 177.274 175.510 0.082 0.000 1.018 209 N CA 1.202 54.260 53.050 0.013 0.000 0.858 209 N CB -0.557 38.007 38.487 0.128 0.000 0.989 209 N HN 0.449 nan 8.380 nan 0.000 0.426 210 Y N 1.816 122.155 120.300 0.065 0.000 2.200 210 Y HA -0.114 4.447 4.550 0.019 0.000 0.290 210 Y C 2.223 178.251 175.900 0.213 0.000 1.137 210 Y CA 0.999 59.178 58.100 0.132 0.000 1.163 210 Y CB -0.291 38.221 38.460 0.087 0.000 0.988 210 Y HN -0.221 nan 8.280 nan 0.000 0.518 211 V N 0.664 120.629 119.914 0.084 0.000 2.427 211 V HA -0.290 3.842 4.120 0.020 0.000 0.248 211 V C 2.377 178.454 176.094 -0.028 0.000 1.051 211 V CA 2.221 64.534 62.300 0.021 0.000 1.048 211 V CB -0.635 31.206 31.823 0.030 0.000 0.666 211 V HN 0.318 nan 8.190 nan 0.000 0.456 212 K N -0.531 119.809 120.400 -0.100 0.000 2.097 212 K HA -0.239 4.093 4.320 0.020 0.000 0.206 212 K C 2.238 178.812 176.600 -0.042 0.000 1.049 212 K CA 1.882 58.107 56.287 -0.103 0.000 0.933 212 K CB -0.306 32.088 32.500 -0.176 0.000 0.717 212 K HN 0.602 nan 8.250 nan 0.000 0.442 213 Y N -0.215 119.992 120.300 -0.155 0.000 2.242 213 Y HA -0.172 4.390 4.550 0.020 0.000 0.291 213 Y C 1.738 177.523 175.900 -0.191 0.000 1.137 213 Y CA 1.453 59.450 58.100 -0.171 0.000 1.181 213 Y CB -0.384 37.947 38.460 -0.215 0.000 0.989 213 Y HN 0.079 nan 8.280 nan 0.000 0.527 214 F N -0.019 119.641 119.950 -0.484 0.000 2.186 214 F HA -0.188 4.350 4.527 0.018 0.000 0.299 214 F C 1.962 177.578 175.800 -0.306 0.000 1.090 214 F CA 1.177 58.892 58.000 -0.474 0.000 1.307 214 F CB -0.077 38.756 39.000 -0.279 0.000 1.019 214 F HN 0.069 nan 8.300 nan 0.000 0.489 215 M N -0.352 119.254 119.600 0.010 0.000 2.319 215 M HA -0.101 4.391 4.480 0.020 0.000 0.265 215 M C 0.513 176.741 176.300 -0.121 0.000 1.068 215 M CA 0.741 56.035 55.300 -0.011 0.000 1.118 215 M CB -1.593 31.009 32.600 0.003 0.000 1.395 215 M HN -0.018 nan 8.290 nan 0.000 0.435 216 N N 2.678 121.265 118.700 -0.189 0.000 2.405 216 N HA 0.061 4.813 4.740 0.020 0.000 0.260 216 N C -1.827 173.527 175.510 -0.260 0.000 1.152 216 N CA -1.487 51.450 53.050 -0.187 0.000 0.948 216 N CB 1.210 39.595 38.487 -0.170 0.000 1.111 216 N HN 0.045 nan 8.380 nan 0.000 0.485 217 P HA -0.100 nan 4.420 nan 0.000 0.221 217 P C -0.602 176.576 177.300 -0.205 0.000 1.145 217 P CA 0.900 63.871 63.100 -0.215 0.000 0.795 217 P CB 0.270 31.882 31.700 -0.148 0.000 0.775 218 N N 1.559 120.157 118.700 -0.169 0.000 2.500 218 N HA 0.184 4.936 4.740 0.020 0.000 0.236 218 N C -0.220 175.202 175.510 -0.147 0.000 1.022 218 N CA -0.230 52.743 53.050 -0.128 0.000 0.935 218 N CB 0.492 38.931 38.487 -0.081 0.000 1.147 218 N HN -0.002 nan 8.380 nan 0.000 0.512 219 R N 2.149 122.556 120.500 -0.156 0.000 2.229 219 R HA 0.296 4.648 4.340 0.020 0.000 0.328 219 R C -0.895 175.420 176.300 0.026 0.000 1.009 219 R CA -1.391 54.636 56.100 -0.122 0.000 0.864 219 R CB 0.676 30.856 30.300 -0.199 0.000 1.085 219 R HN 0.383 nan 8.270 nan 0.000 0.453 220 P HA -0.170 nan 4.420 nan 0.000 0.222 220 P C -0.742 176.637 177.300 0.132 0.000 1.147 220 P CA 1.282 64.446 63.100 0.107 0.000 0.790 220 P CB 0.329 32.103 31.700 0.123 0.000 0.780 221 K N -2.703 117.803 120.400 0.176 0.000 2.615 221 K HA 0.464 4.796 4.320 0.020 0.000 0.291 221 K C -1.443 175.264 176.600 0.179 0.000 1.017 221 K CA -1.033 55.342 56.287 0.147 0.000 0.882 221 K CB 1.164 33.737 32.500 0.121 0.000 1.522 221 K HN -0.352 nan 8.250 nan 0.000 0.412 222 V N 2.472 122.461 119.914 0.125 0.000 2.368 222 V HA 0.310 4.442 4.120 0.020 0.000 0.266 222 V C -0.420 175.718 176.094 0.073 0.000 1.045 222 V CA -0.460 61.924 62.300 0.140 0.000 0.899 222 V CB 0.299 32.188 31.823 0.111 0.000 1.006 222 V HN 0.476 nan 8.190 nan 0.000 0.470 223 L N 4.649 125.932 121.223 0.100 0.000 2.334 223 L HA 0.648 4.999 4.340 0.020 0.000 0.276 223 L C -0.306 176.669 176.870 0.175 0.000 1.014 223 L CA -0.520 54.298 54.840 -0.036 0.000 0.815 223 L CB 2.058 43.853 42.059 -0.439 0.000 1.268 223 L HN 0.562 nan 8.230 nan 0.000 0.428 224 N N 1.079 119.820 118.700 0.067 0.000 2.225 224 N HA 0.563 5.315 4.740 0.020 0.000 0.298 224 N C -1.616 173.836 175.510 -0.098 0.000 1.076 224 N CA -0.373 52.709 53.050 0.055 0.000 0.792 224 N CB 2.483 40.981 38.487 0.019 0.000 1.498 224 N HN 0.210 nan 8.380 nan 0.000 0.474 225 V N 4.694 124.515 119.914 -0.154 0.000 2.378 225 V HA 0.407 4.539 4.120 0.020 0.000 0.288 225 V C 0.846 176.857 176.094 -0.137 0.000 1.016 225 V CA -0.562 61.584 62.300 -0.257 0.000 0.840 225 V CB 1.029 32.559 31.823 -0.488 0.000 0.994 225 V HN 0.775 nan 8.190 nan 0.000 0.431 226 I N 1.903 122.411 120.570 -0.103 0.000 4.225 226 I HA 0.356 4.537 4.170 0.020 0.000 0.327 226 I C 0.721 176.818 176.117 -0.035 0.000 1.422 226 I CA 0.164 61.424 61.300 -0.066 0.000 1.150 226 I CB 1.098 39.048 38.000 -0.083 0.000 1.192 226 I HN 0.535 nan 8.210 nan 0.000 0.440 227 S N 1.117 116.827 115.700 0.016 0.000 2.901 227 S HA 0.328 4.810 4.470 0.020 0.000 0.248 227 S C -0.280 174.477 174.600 0.262 0.000 1.021 227 S CA -0.501 57.787 58.200 0.147 0.000 1.090 227 S CB 0.045 63.281 63.200 0.061 0.000 1.039 227 S HN 0.289 nan 8.310 nan 0.000 0.514 228 L N 2.850 124.203 121.223 0.217 0.000 2.385 228 L HA 0.506 4.858 4.340 0.020 0.000 0.285 228 L C 0.045 177.049 176.870 0.223 0.000 1.125 228 L CA 0.399 55.340 54.840 0.168 0.000 0.890 228 L CB 0.076 42.193 42.059 0.097 0.000 1.251 228 L HN 0.292 nan 8.230 nan 0.000 0.445 229 E N 4.621 124.843 120.200 0.036 0.000 2.152 229 E HA 0.071 4.433 4.350 0.020 0.000 0.285 229 E C -0.212 176.347 176.600 -0.068 0.000 1.043 229 E CA -0.197 56.031 56.400 -0.287 0.000 0.839 229 E CB 0.565 29.973 29.700 -0.487 0.000 1.069 229 E HN 0.619 nan 8.360 nan 0.000 0.399 230 F N 1.642 121.515 119.950 -0.129 0.000 2.639 230 F HA 0.315 4.853 4.527 0.019 0.000 0.302 230 F C 1.298 177.040 175.800 -0.095 0.000 1.097 230 F CA -0.583 57.380 58.000 -0.061 0.000 1.294 230 F CB 0.224 39.238 39.000 0.023 0.000 1.027 230 F HN 0.129 nan 8.300 nan 0.000 0.550 231 S N 1.177 116.619 115.700 -0.430 0.000 2.465 231 S HA -0.185 4.296 4.470 0.020 0.000 0.241 231 S C 1.314 175.730 174.600 -0.306 0.000 1.000 231 S CA 1.620 59.558 58.200 -0.437 0.000 0.964 231 S CB -0.462 62.374 63.200 -0.607 0.000 0.763 231 S HN 0.689 nan 8.310 nan 0.000 0.512 232 D N 0.765 121.058 120.400 -0.179 0.000 2.368 232 D HA 0.053 4.705 4.640 0.020 0.000 0.218 232 D C 0.757 177.048 176.300 -0.015 0.000 1.112 232 D CA 0.036 53.968 54.000 -0.114 0.000 0.834 232 D CB -0.300 40.449 40.800 -0.084 0.000 0.953 232 D HN 0.416 nan 8.370 nan 0.000 0.505 233 T N -3.677 110.908 114.554 0.052 0.000 2.883 233 T HA 0.302 4.664 4.350 0.020 0.000 0.284 233 T C 0.971 175.753 174.700 0.137 0.000 1.041 233 T CA -0.793 61.372 62.100 0.108 0.000 1.007 233 T CB 2.532 71.501 68.868 0.168 0.000 1.220 233 T HN -0.318 nan 8.240 nan 0.000 0.552 234 K N -0.227 120.264 120.400 0.150 0.000 2.211 234 K HA -0.046 4.286 4.320 0.020 0.000 0.204 234 K C 1.891 178.670 176.600 0.299 0.000 1.047 234 K CA 1.176 57.572 56.287 0.182 0.000 0.935 234 K CB -0.366 32.220 32.500 0.142 0.000 0.728 234 K HN 0.679 nan 8.250 nan 0.000 0.452 235 M N 0.194 119.984 119.600 0.316 0.000 2.557 235 M HA -0.106 4.386 4.480 0.020 0.000 0.259 235 M C 1.902 178.359 176.300 0.263 0.000 1.086 235 M CA 0.837 56.265 55.300 0.213 0.000 1.096 235 M CB 0.057 32.672 32.600 0.025 0.000 1.424 235 M HN -0.083 nan 8.290 nan 0.000 0.488 236 S N 0.745 116.648 115.700 0.338 0.000 2.419 236 S HA -0.156 4.326 4.470 0.020 0.000 0.233 236 S C 1.337 176.002 174.600 0.107 0.000 1.016 236 S CA 1.536 59.884 58.200 0.247 0.000 0.974 236 S CB -0.260 62.968 63.200 0.046 0.000 0.786 236 S HN 0.674 nan 8.310 nan 0.000 0.492 237 E N 0.201 120.452 120.200 0.084 0.000 2.347 237 E HA -0.024 4.337 4.350 0.020 0.000 0.196 237 E C 1.438 178.025 176.600 -0.020 0.000 1.008 237 E CA 0.483 56.902 56.400 0.032 0.000 0.852 237 E CB -0.074 29.662 29.700 0.059 0.000 0.783 237 E HN 0.364 nan 8.360 nan 0.000 0.505 238 L N 0.373 121.557 121.223 -0.065 0.000 2.418 238 L HA 0.038 4.390 4.340 0.020 0.000 0.218 238 L C 0.446 177.175 176.870 -0.234 0.000 1.125 238 L CA 0.724 55.430 54.840 -0.224 0.000 0.835 238 L CB 0.343 42.112 42.059 -0.483 0.000 0.953 238 L HN -0.107 nan 8.230 nan 0.000 0.454 239 V N -0.987 118.867 119.914 -0.101 0.000 2.769 239 V HA 0.509 4.641 4.120 0.020 0.000 0.312 239 V C -0.427 175.625 176.094 -0.070 0.000 1.061 239 V CA -0.828 61.414 62.300 -0.097 0.000 0.931 239 V CB 2.682 34.539 31.823 0.055 0.000 1.010 239 V HN -0.076 nan 8.190 nan 0.000 0.433 240 E N 2.186 122.316 120.200 -0.117 0.000 2.302 240 E HA 0.330 4.692 4.350 0.020 0.000 0.263 240 E C -0.586 175.887 176.600 -0.212 0.000 0.897 240 E CA -0.331 55.990 56.400 -0.132 0.000 0.809 240 E CB 2.093 31.710 29.700 -0.139 0.000 1.270 240 E HN 0.646 nan 8.360 nan 0.000 0.410 241 V N 1.562 121.355 119.914 -0.203 0.000 3.484 241 V HA 0.293 4.425 4.120 0.020 0.000 0.304 241 V C -2.234 173.536 176.094 -0.540 0.000 1.116 241 V CA -1.306 60.719 62.300 -0.458 0.000 1.187 241 V CB -0.322 31.375 31.823 -0.211 0.000 1.062 241 V HN 0.422 nan 8.190 nan 0.000 0.489 242 P HA 0.144 nan 4.420 nan 0.000 0.268 242 P C 0.119 177.209 177.300 -0.351 0.000 1.205 242 P CA 0.097 62.904 63.100 -0.488 0.000 0.771 242 P CB 0.376 31.822 31.700 -0.422 0.000 0.858 243 D N 1.964 122.206 120.400 -0.263 0.000 2.116 243 D HA -0.179 4.473 4.640 0.020 0.000 0.193 243 D C 1.637 177.783 176.300 -0.256 0.000 0.998 243 D CA 1.355 55.220 54.000 -0.225 0.000 0.836 243 D CB -0.416 40.274 40.800 -0.183 0.000 0.951 243 D HN 0.295 nan 8.370 nan 0.000 0.449 244 I N 0.838 121.232 120.570 -0.293 0.000 2.423 244 I HA -0.205 3.977 4.170 0.020 0.000 0.254 244 I C 2.001 177.850 176.117 -0.448 0.000 1.151 244 I CA 0.812 61.906 61.300 -0.343 0.000 1.421 244 I CB -0.238 37.507 38.000 -0.426 0.000 1.079 244 I HN -0.077 nan 8.210 nan 0.000 0.431 245 A N -0.078 122.426 122.820 -0.527 0.000 1.872 245 A HA -0.198 4.133 4.320 0.020 0.000 0.214 245 A C 2.431 179.704 177.584 -0.519 0.000 1.187 245 A CA 1.570 53.087 52.037 -0.867 0.000 0.614 245 A CB -0.632 17.967 19.000 -0.668 0.000 0.826 245 A HN 0.426 nan 8.150 nan 0.000 0.442 246 K N -0.483 119.734 120.400 -0.305 0.000 2.283 246 K HA -0.157 4.174 4.320 0.020 0.000 0.202 246 K C 1.937 178.455 176.600 -0.137 0.000 1.048 246 K CA 1.598 57.786 56.287 -0.166 0.000 0.948 246 K CB -0.027 32.391 32.500 -0.137 0.000 0.742 246 K HN 0.273 nan 8.250 nan 0.000 0.458 247 K N 0.642 120.938 120.400 -0.174 0.000 2.098 247 K HA 0.027 4.359 4.320 0.020 0.000 0.203 247 K C 1.636 178.188 176.600 -0.080 0.000 1.051 247 K CA 1.072 57.286 56.287 -0.122 0.000 0.957 247 K CB 0.097 32.514 32.500 -0.138 0.000 0.738 247 K HN 0.144 nan 8.250 nan 0.000 0.447 248 L N 0.258 121.416 121.223 -0.108 0.000 2.416 248 L HA 0.171 4.523 4.340 0.020 0.000 0.216 248 L C 0.744 177.727 176.870 0.189 0.000 1.098 248 L CA -0.176 54.692 54.840 0.046 0.000 0.840 248 L CB -0.091 41.991 42.059 0.038 0.000 0.981 248 L HN 0.029 nan 8.230 nan 0.000 0.462 249 S N -0.056 115.702 115.700 0.097 0.000 2.629 249 S HA -0.111 4.371 4.470 0.020 0.000 0.302 249 S C 0.881 175.640 174.600 0.264 0.000 1.244 249 S CA -0.336 58.005 58.200 0.234 0.000 1.098 249 S CB 0.188 63.483 63.200 0.158 0.000 0.858 249 S HN 0.222 nan 8.310 nan 0.000 0.502 250 W N 4.423 125.807 121.300 0.140 0.000 2.332 250 W HA -0.124 4.549 4.660 0.021 0.000 0.321 250 W C 2.363 178.937 176.519 0.090 0.000 1.219 250 W CA 0.848 58.245 57.345 0.088 0.000 1.277 250 W CB -1.503 28.081 29.460 0.208 0.000 1.161 250 W HN 0.621 nan 8.180 nan 0.000 0.476 251 V N 0.456 120.619 119.914 0.415 0.000 2.380 251 V HA -0.284 3.848 4.120 0.020 0.000 0.251 251 V C 2.350 178.532 176.094 0.148 0.000 1.063 251 V CA 2.163 64.613 62.300 0.250 0.000 1.055 251 V CB -0.724 31.165 31.823 0.110 0.000 0.657 251 V HN 0.100 nan 8.190 nan 0.000 0.455 252 E N 0.047 120.317 120.200 0.118 0.000 2.158 252 E HA -0.102 4.259 4.350 0.020 0.000 0.191 252 E C 1.871 178.474 176.600 0.005 0.000 0.982 252 E CA 1.036 57.469 56.400 0.056 0.000 0.823 252 E CB -0.145 29.576 29.700 0.036 0.000 0.766 252 E HN 0.673 nan 8.360 nan 0.000 0.468 253 N N -1.219 117.419 118.700 -0.104 0.000 2.368 253 N HA -0.010 4.742 4.740 0.020 0.000 0.178 253 N C 0.301 175.670 175.510 -0.235 0.000 1.076 253 N CA 0.387 53.255 53.050 -0.305 0.000 0.889 253 N CB 0.365 38.452 38.487 -0.668 0.000 1.040 253 N HN 0.091 nan 8.380 nan 0.000 0.463 254 Y N -2.198 118.193 120.300 0.151 0.000 2.563 254 Y HA 0.306 4.868 4.550 0.020 0.000 0.250 254 Y C -0.334 175.613 175.900 0.078 0.000 1.126 254 Y CA -1.363 56.794 58.100 0.095 0.000 1.231 254 Y CB -0.171 38.296 38.460 0.012 0.000 1.288 254 Y HN 0.086 nan 8.280 nan 0.000 0.537 255 W N 5.594 126.894 121.300 -0.001 0.000 2.311 255 W HA 0.440 5.112 4.660 0.020 0.000 0.317 255 W C -2.931 173.486 176.519 -0.169 0.000 1.065 255 W CA -2.721 54.490 57.345 -0.222 0.000 1.364 255 W CB 1.093 30.435 29.460 -0.196 0.000 1.233 255 W HN 0.006 nan 8.180 nan 0.000 0.409 256 P HA 0.035 nan 4.420 nan 0.000 0.271 256 P C 0.195 177.497 177.300 0.002 0.000 1.216 256 P CA 0.398 63.453 63.100 -0.074 0.000 0.776 256 P CB 0.973 32.625 31.700 -0.080 0.000 0.881 257 D N 0.954 121.424 120.400 0.115 0.000 2.319 257 D HA -0.047 4.605 4.640 0.020 0.000 0.230 257 D C 0.280 176.634 176.300 0.091 0.000 1.094 257 D CA 0.636 54.732 54.000 0.161 0.000 0.856 257 D CB 0.009 40.894 40.800 0.142 0.000 0.915 257 D HN 0.519 nan 8.370 nan 0.000 0.517 258 D N -0.535 119.885 120.400 0.034 0.000 2.559 258 D HA -0.001 4.650 4.640 0.020 0.000 0.234 258 D C 0.212 176.506 176.300 -0.010 0.000 1.226 258 D CA -0.255 53.756 54.000 0.019 0.000 0.830 258 D CB 0.294 41.104 40.800 0.016 0.000 1.028 258 D HN -0.222 nan 8.370 nan 0.000 0.492 259 S N -0.633 115.043 115.700 -0.040 0.000 2.616 259 S HA 0.442 4.923 4.470 0.020 0.000 0.277 259 S C 1.641 176.219 174.600 -0.037 0.000 1.234 259 S CA -0.188 57.957 58.200 -0.091 0.000 1.028 259 S CB 1.452 64.458 63.200 -0.323 0.000 0.988 259 S HN 0.161 nan 8.310 nan 0.000 0.522 260 V N 3.812 123.692 119.914 -0.056 0.000 2.427 260 V HA 0.170 4.302 4.120 0.020 0.000 0.248 260 V C 1.420 177.483 176.094 -0.051 0.000 1.051 260 V CA 2.249 64.526 62.300 -0.038 0.000 1.048 260 V CB -1.549 30.248 31.823 -0.043 0.000 0.666 260 V HN 0.906 nan 8.190 nan 0.000 0.456 261 F N 1.895 121.756 119.950 -0.148 0.000 2.484 261 F HA 0.574 5.113 4.527 0.020 0.000 0.360 261 F C -1.475 174.316 175.800 -0.014 0.000 1.101 261 F CA -2.301 55.517 58.000 -0.303 0.000 1.251 261 F CB -0.572 37.898 39.000 -0.882 0.000 1.132 261 F HN 0.296 nan 8.300 nan 0.000 0.570 262 P HA 0.115 nan 4.420 nan 0.000 0.271 262 P C -0.689 176.658 177.300 0.079 0.000 1.216 262 P CA -0.373 62.816 63.100 0.150 0.000 0.771 262 P CB 0.892 32.701 31.700 0.182 0.000 0.864 263 K N 4.938 125.262 120.400 -0.127 0.000 2.472 263 K HA 0.062 4.394 4.320 0.020 0.000 0.280 263 K C -1.765 174.303 176.600 -0.888 0.000 1.028 263 K CA -1.178 54.657 56.287 -0.754 0.000 1.045 263 K CB -0.139 31.910 32.500 -0.753 0.000 0.902 263 K HN 0.371 nan 8.250 nan 0.000 0.478 264 P HA 0.066 nan 4.420 nan 0.000 0.280 264 P C -1.183 175.695 177.300 -0.704 0.000 1.300 264 P CA -0.098 62.597 63.100 -0.676 0.000 0.785 264 P CB 0.171 31.516 31.700 -0.591 0.000 0.874 265 F N 3.737 123.540 119.950 -0.244 0.000 2.303 265 F HA 0.162 4.701 4.527 0.019 0.000 0.368 265 F C 1.113 176.786 175.800 -0.210 0.000 1.105 265 F CA -0.594 57.285 58.000 -0.201 0.000 1.153 265 F CB 1.226 40.106 39.000 -0.200 0.000 1.362 265 F HN 0.134 nan 8.300 nan 0.000 0.511 266 V N 0.991 120.950 119.914 0.074 0.000 2.841 266 V HA 0.192 4.324 4.120 0.020 0.000 0.363 266 V C 0.617 176.899 176.094 0.314 0.000 1.330 266 V CA -0.165 62.253 62.300 0.197 0.000 1.207 266 V CB -0.032 32.019 31.823 0.381 0.000 1.318 266 V HN 0.732 nan 8.190 nan 0.000 0.603 267 Q N 0.604 120.480 119.800 0.127 0.000 2.373 267 Q HA 0.373 4.725 4.340 0.020 0.000 0.210 267 Q C 0.418 176.469 176.000 0.085 0.000 0.913 267 Q CA 0.246 56.172 55.803 0.205 0.000 0.911 267 Q CB 0.310 29.176 28.738 0.213 0.000 1.040 267 Q HN 0.608 nan 8.270 nan 0.000 0.521 268 K N 0.820 121.050 120.400 -0.283 0.000 2.572 268 K HA 0.378 4.710 4.320 0.020 0.000 0.244 268 K C -1.862 174.341 176.600 -0.661 0.000 0.965 268 K CA -0.371 55.617 56.287 -0.499 0.000 0.943 268 K CB 1.252 33.167 32.500 -0.975 0.000 1.154 268 K HN 0.002 nan 8.250 nan 0.000 0.447 269 Y N 0.468 120.746 120.300 -0.037 0.000 2.393 269 Y HA 0.323 4.884 4.550 0.019 0.000 0.341 269 Y C -0.038 176.089 175.900 0.379 0.000 0.988 269 Y CA -0.977 57.218 58.100 0.158 0.000 1.078 269 Y CB 1.661 40.128 38.460 0.011 0.000 1.203 269 Y HN 0.495 nan 8.280 nan 0.000 0.453 270 C N 5.766 125.358 119.300 0.486 0.000 2.281 270 C HA 0.783 5.255 4.460 0.020 0.000 0.325 270 C C -0.966 173.983 174.990 -0.069 0.000 1.282 270 C CA -0.835 58.205 59.018 0.037 0.000 1.640 270 C CB -1.503 26.173 27.740 -0.107 0.000 2.288 270 C HN 0.717 nan 8.230 nan 0.000 0.507 271 L N 7.338 128.434 121.223 -0.210 0.000 2.307 271 L HA 0.699 5.051 4.340 0.020 0.000 0.284 271 L C 0.067 176.794 176.870 -0.239 0.000 1.023 271 L CA 0.066 54.814 54.840 -0.152 0.000 0.810 271 L CB 1.407 43.425 42.059 -0.070 0.000 1.231 271 L HN 0.616 nan 8.230 nan 0.000 0.423 272 M N 2.475 121.982 119.600 -0.155 0.000 2.213 272 M HA 0.715 5.207 4.480 0.020 0.000 0.286 272 M C -0.263 176.121 176.300 0.139 0.000 1.008 272 M CA -0.337 54.908 55.300 -0.093 0.000 0.937 272 M CB 2.372 34.915 32.600 -0.095 0.000 1.600 272 M HN 0.686 nan 8.290 nan 0.000 0.450 273 G N 1.778 110.732 108.800 0.257 0.000 2.719 273 G HA2 0.648 4.620 3.960 0.020 0.000 0.298 273 G HA3 0.648 4.620 3.960 0.020 0.000 0.298 273 G C -0.905 174.226 174.900 0.386 0.000 1.411 273 G CA -0.743 44.551 45.100 0.325 0.000 0.991 273 G HN 0.703 nan 8.290 nan 0.000 0.509 274 V N -0.068 120.029 119.914 0.305 0.000 3.214 274 V HA 0.581 4.713 4.120 0.020 0.000 0.306 274 V C 0.769 176.903 176.094 0.067 0.000 1.078 274 V CA -0.862 61.475 62.300 0.062 0.000 1.077 274 V CB 1.252 33.016 31.823 -0.098 0.000 1.121 274 V HN 0.903 nan 8.190 nan 0.000 0.468 275 Q N 0.847 120.652 119.800 0.008 0.000 2.283 275 Q HA 0.008 4.360 4.340 0.020 0.000 0.301 275 Q C -0.078 175.948 176.000 0.044 0.000 1.063 275 Q CA 1.211 57.031 55.803 0.027 0.000 0.952 275 Q CB -0.069 28.665 28.738 -0.007 0.000 1.166 275 Q HN 1.002 nan 8.270 nan 0.000 0.381 276 D N 1.236 121.678 120.400 0.071 0.000 3.059 276 D HA -0.130 4.522 4.640 0.020 0.000 0.208 276 D C -0.886 175.500 176.300 0.143 0.000 1.079 276 D CA 1.056 55.116 54.000 0.100 0.000 0.986 276 D CB -1.389 39.452 40.800 0.069 0.000 1.090 276 D HN 0.463 nan 8.370 nan 0.000 0.428 277 S N -0.196 115.581 115.700 0.130 0.000 2.579 277 S HA 0.362 4.843 4.470 0.020 0.000 0.275 277 S C -0.173 174.542 174.600 0.191 0.000 1.345 277 S CA -0.077 58.203 58.200 0.133 0.000 1.031 277 S CB 1.136 64.391 63.200 0.092 0.000 0.892 277 S HN 0.335 nan 8.310 nan 0.000 0.529 278 Y N 0.826 121.143 120.300 0.028 0.000 2.401 278 Y HA 0.350 4.911 4.550 0.019 0.000 0.330 278 Y C -0.930 174.960 175.900 -0.016 0.000 1.071 278 Y CA -0.466 57.655 58.100 0.035 0.000 1.049 278 Y CB 1.216 39.742 38.460 0.109 0.000 1.239 278 Y HN 0.585 nan 8.280 nan 0.000 0.437 279 T N 5.733 119.861 114.554 -0.711 0.000 2.779 279 T HA 0.219 4.581 4.350 0.020 0.000 0.280 279 T C -0.803 173.371 174.700 -0.877 0.000 0.987 279 T CA -0.573 61.186 62.100 -0.568 0.000 0.966 279 T CB 1.102 69.748 68.868 -0.370 0.000 0.933 279 T HN 0.559 nan 8.240 nan 0.000 0.442 280 D N 0.823 120.937 120.400 -0.478 0.000 2.377 280 D HA 0.261 4.912 4.640 0.020 0.000 0.245 280 D C -0.026 176.301 176.300 0.044 0.000 1.196 280 D CA -0.921 52.975 54.000 -0.173 0.000 0.962 280 D CB 0.428 41.406 40.800 0.297 0.000 1.127 280 D HN 0.294 nan 8.370 nan 0.000 0.471 281 F N 1.955 122.066 119.950 0.268 0.000 2.604 281 F HA 0.091 4.629 4.527 0.019 0.000 0.393 281 F C 1.167 177.162 175.800 0.325 0.000 1.043 281 F CA 0.890 58.990 58.000 0.166 0.000 1.227 281 F CB 0.002 38.947 39.000 -0.092 0.000 1.016 281 F HN 0.259 nan 8.300 nan 0.000 0.556 282 H N 1.894 121.011 119.070 0.079 0.000 2.932 282 H HA 0.613 5.180 4.556 0.020 0.000 0.307 282 H C -1.677 173.511 175.328 -0.233 0.000 1.391 282 H CA -1.275 54.802 56.048 0.048 0.000 1.130 282 H CB 0.994 30.766 29.762 0.017 0.000 1.836 282 H HN 0.467 nan 8.280 nan 0.000 0.522 283 I N 1.427 121.904 120.570 -0.155 0.000 2.498 283 I HA 0.144 4.326 4.170 0.020 0.000 0.290 283 I C -0.663 175.445 176.117 -0.015 0.000 1.032 283 I CA -0.733 60.445 61.300 -0.204 0.000 1.073 283 I CB 1.953 39.832 38.000 -0.201 0.000 1.251 283 I HN 0.469 nan 8.210 nan 0.000 0.426 284 D N 5.395 125.763 120.400 -0.053 0.000 2.423 284 D HA 0.117 4.769 4.640 0.020 0.000 0.238 284 D C -0.310 175.880 176.300 -0.183 0.000 1.142 284 D CA 0.308 54.212 54.000 -0.160 0.000 0.884 284 D CB 0.370 40.947 40.800 -0.372 0.000 1.199 284 D HN 0.230 nan 8.370 nan 0.000 0.438 285 F N -0.108 119.910 119.950 0.113 0.000 2.623 285 F HA 0.250 4.790 4.527 0.020 0.000 0.383 285 F C 1.630 177.479 175.800 0.081 0.000 1.077 285 F CA -0.586 57.482 58.000 0.113 0.000 1.268 285 F CB -0.443 38.653 39.000 0.160 0.000 1.053 285 F HN 0.496 nan 8.300 nan 0.000 0.571 286 G N 1.614 110.469 108.800 0.092 0.000 2.203 286 G HA2 0.062 4.034 3.960 0.020 0.000 0.263 286 G HA3 0.062 4.034 3.960 0.020 0.000 0.263 286 G C 1.041 175.833 174.900 -0.179 0.000 1.012 286 G CA 0.400 45.342 45.100 -0.263 0.000 0.749 286 G HN 2.438 nan 8.290 nan 0.000 0.512 287 G N -1.138 107.586 108.800 -0.126 0.000 2.233 287 G HA2 0.012 3.984 3.960 0.020 0.000 0.270 287 G HA3 0.012 3.984 3.960 0.020 0.000 0.270 287 G C 0.937 175.708 174.900 -0.215 0.000 1.011 287 G CA 1.546 46.566 45.100 -0.135 0.000 0.762 287 G HN 2.461 nan 8.290 nan 0.000 0.511 288 T N -1.647 112.746 114.554 -0.268 0.000 2.855 288 T HA 0.522 4.884 4.350 0.020 0.000 0.314 288 T C 0.669 175.144 174.700 -0.374 0.000 1.077 288 T CA 0.396 62.290 62.100 -0.344 0.000 1.095 288 T CB 1.565 70.239 68.868 -0.324 0.000 0.987 288 T HN 0.409 nan 8.240 nan 0.000 0.546 289 S N 0.369 115.757 115.700 -0.521 0.000 2.654 289 S HA 0.668 5.150 4.470 0.020 0.000 0.283 289 S C -0.322 173.984 174.600 -0.490 0.000 1.180 289 S CA -0.829 57.069 58.200 -0.505 0.000 1.021 289 S CB 1.202 64.077 63.200 -0.541 0.000 1.018 289 S HN 0.697 nan 8.310 nan 0.000 0.532 290 V N 2.502 122.296 119.914 -0.201 0.000 2.962 290 V HA 0.641 4.773 4.120 0.020 0.000 0.313 290 V C -1.029 175.104 176.094 0.064 0.000 1.099 290 V CA -0.923 61.296 62.300 -0.135 0.000 0.971 290 V CB 1.905 33.569 31.823 -0.265 0.000 1.028 290 V HN 0.978 nan 8.190 nan 0.000 0.430 291 W N 2.329 123.535 121.300 -0.157 0.000 2.702 291 W HA 0.816 5.486 4.660 0.018 0.000 0.331 291 W C -2.491 173.771 176.519 -0.428 0.000 1.049 291 W CA -1.052 56.063 57.345 -0.383 0.000 1.230 291 W CB 1.112 30.355 29.460 -0.361 0.000 1.408 291 W HN 0.484 nan 8.180 nan 0.000 0.492 292 Y N 2.037 122.290 120.300 -0.080 0.000 2.406 292 Y HA 0.321 4.883 4.550 0.019 0.000 0.340 292 Y C -0.805 175.183 175.900 0.147 0.000 0.975 292 Y CA -0.808 57.264 58.100 -0.046 0.000 1.056 292 Y CB 2.251 40.651 38.460 -0.100 0.000 1.210 292 Y HN 0.622 nan 8.280 nan 0.000 0.448 293 H N 1.576 120.855 119.070 0.349 0.000 2.689 293 H HA 0.671 5.238 4.556 0.019 0.000 0.346 293 H C -1.741 173.744 175.328 0.262 0.000 1.037 293 H CA -0.692 55.543 56.048 0.311 0.000 1.234 293 H CB 1.279 31.272 29.762 0.385 0.000 1.572 293 H HN 0.436 nan 8.280 nan 0.000 0.524 294 V N 7.494 127.251 119.914 -0.262 0.000 2.368 294 V HA 0.003 4.135 4.120 0.020 0.000 0.266 294 V C 1.030 177.043 176.094 -0.135 0.000 1.045 294 V CA -0.277 61.934 62.300 -0.147 0.000 0.899 294 V CB 0.707 32.462 31.823 -0.113 0.000 1.006 294 V HN 0.760 nan 8.190 nan 0.000 0.470 295 L N 6.961 128.208 121.223 0.041 0.000 2.044 295 L HA 0.187 4.538 4.340 0.020 0.000 0.205 295 L C 0.527 177.521 176.870 0.207 0.000 1.075 295 L CA 1.543 56.492 54.840 0.183 0.000 0.747 295 L CB -0.039 42.146 42.059 0.210 0.000 0.903 295 L HN 0.769 nan 8.230 nan 0.000 0.435 296 W N -2.795 118.560 121.300 0.091 0.000 3.248 296 W HA 0.538 5.208 4.660 0.016 0.000 0.311 296 W C -0.007 176.538 176.519 0.045 0.000 1.258 296 W CA -0.618 56.762 57.345 0.059 0.000 1.191 296 W CB -0.042 29.464 29.460 0.077 0.000 1.389 296 W HN 0.297 nan 8.180 nan 0.000 0.561 297 G N 1.186 110.224 108.800 0.396 0.000 2.428 297 G HA2 0.023 3.995 3.960 0.020 0.000 0.202 297 G HA3 0.023 3.995 3.960 0.020 0.000 0.202 297 G C -1.570 173.397 174.900 0.113 0.000 1.247 297 G CA -0.108 45.155 45.100 0.272 0.000 1.020 297 G HN 0.958 nan 8.290 nan 0.000 0.529 298 E N -0.311 119.933 120.200 0.072 0.000 2.321 298 E HA 0.612 4.974 4.350 0.020 0.000 0.278 298 E C -1.145 175.460 176.600 0.007 0.000 0.902 298 E CA -0.764 55.652 56.400 0.027 0.000 0.758 298 E CB 1.445 31.162 29.700 0.028 0.000 1.213 298 E HN 0.525 nan 8.360 nan 0.000 0.426 299 K N 3.686 124.083 120.400 -0.005 0.000 2.427 299 K HA 0.519 4.850 4.320 0.020 0.000 0.252 299 K C -0.926 175.649 176.600 -0.041 0.000 0.931 299 K CA -0.653 55.598 56.287 -0.060 0.000 0.793 299 K CB 1.705 34.146 32.500 -0.098 0.000 1.211 299 K HN 0.433 nan 8.250 nan 0.000 0.426 300 I N 3.675 124.149 120.570 -0.159 0.000 2.355 300 I HA 0.324 4.506 4.170 0.020 0.000 0.288 300 I C -0.680 175.148 176.117 -0.481 0.000 0.999 300 I CA -0.675 60.486 61.300 -0.233 0.000 1.163 300 I CB 0.692 38.541 38.000 -0.253 0.000 1.316 300 I HN 0.365 nan 8.210 nan 0.000 0.454 301 F N 5.152 124.822 119.950 -0.467 0.000 2.399 301 F HA 0.421 4.960 4.527 0.019 0.000 0.334 301 F C -0.452 175.010 175.800 -0.564 0.000 1.097 301 F CA -0.462 57.301 58.000 -0.394 0.000 1.076 301 F CB 1.136 39.996 39.000 -0.233 0.000 1.162 301 F HN 0.265 nan 8.300 nan 0.000 0.495 302 Y N 3.641 124.040 120.300 0.164 0.000 2.388 302 Y HA 0.503 5.066 4.550 0.022 0.000 0.328 302 Y C -0.649 175.492 175.900 0.400 0.000 0.963 302 Y CA -0.791 57.415 58.100 0.178 0.000 1.240 302 Y CB 0.801 39.331 38.460 0.116 0.000 1.118 302 Y HN 0.269 nan 8.280 nan 0.000 0.484 303 L N 5.036 126.561 121.223 0.503 0.000 2.309 303 L HA 0.648 5.000 4.340 0.020 0.000 0.282 303 L C -0.469 176.780 176.870 0.633 0.000 1.036 303 L CA -0.623 54.572 54.840 0.591 0.000 0.806 303 L CB 1.613 43.961 42.059 0.482 0.000 1.220 303 L HN 0.498 nan 8.230 nan 0.000 0.429 304 I N 2.719 123.603 120.570 0.523 0.000 2.466 304 I HA 0.278 4.460 4.170 0.020 0.000 0.289 304 I C -0.077 175.915 176.117 -0.209 0.000 1.026 304 I CA -0.752 60.672 61.300 0.207 0.000 1.078 304 I CB 2.090 40.135 38.000 0.076 0.000 1.249 304 I HN 0.580 nan 8.210 nan 0.000 0.429 305 K N 8.177 128.274 120.400 -0.504 0.000 2.451 305 K HA 0.156 4.488 4.320 0.020 0.000 0.280 305 K C -1.974 174.169 176.600 -0.762 0.000 1.020 305 K CA -1.063 54.481 56.287 -1.237 0.000 1.008 305 K CB 0.694 32.828 32.500 -0.610 0.000 0.917 305 K HN 0.248 nan 8.250 nan 0.000 0.478 306 P HA 0.004 nan 4.420 nan 0.000 0.226 306 P C -0.476 176.658 177.300 -0.277 0.000 1.783 306 P CA -0.256 62.566 63.100 -0.464 0.000 0.980 306 P CB -0.357 31.072 31.700 -0.452 0.000 1.967 307 T N -2.338 112.088 114.554 -0.213 0.000 2.828 307 T HA 0.131 4.492 4.350 0.020 0.000 0.290 307 T C 1.108 175.765 174.700 -0.071 0.000 1.019 307 T CA -0.410 61.617 62.100 -0.121 0.000 1.031 307 T CB 0.956 69.767 68.868 -0.094 0.000 1.001 307 T HN -0.005 nan 8.240 nan 0.000 0.531 308 D N 0.224 120.600 120.400 -0.040 0.000 2.133 308 D HA -0.164 4.488 4.640 0.020 0.000 0.195 308 D C 1.765 178.064 176.300 -0.001 0.000 0.997 308 D CA 1.630 55.621 54.000 -0.014 0.000 0.840 308 D CB -0.114 40.682 40.800 -0.006 0.000 0.947 308 D HN 0.882 nan 8.370 nan 0.000 0.452 309 E N 0.719 120.913 120.200 -0.010 0.000 2.012 309 E HA -0.203 4.159 4.350 0.020 0.000 0.197 309 E C 1.788 178.399 176.600 0.019 0.000 1.007 309 E CA 1.031 57.430 56.400 -0.001 0.000 0.816 309 E CB 0.085 29.773 29.700 -0.020 0.000 0.762 309 E HN 0.077 nan 8.360 nan 0.000 0.451 310 N N 0.775 119.473 118.700 -0.002 0.000 2.104 310 N HA -0.171 4.581 4.740 0.020 0.000 0.190 310 N C 2.074 177.668 175.510 0.141 0.000 1.024 310 N CA 0.959 54.038 53.050 0.047 0.000 0.853 310 N CB -0.423 38.045 38.487 -0.031 0.000 1.008 310 N HN 0.255 nan 8.380 nan 0.000 0.424 311 L N 0.420 121.679 121.223 0.060 0.000 2.083 311 L HA -0.124 4.228 4.340 0.020 0.000 0.209 311 L C 2.335 179.302 176.870 0.162 0.000 1.083 311 L CA 1.068 55.963 54.840 0.091 0.000 0.752 311 L CB -0.400 41.674 42.059 0.024 0.000 0.899 311 L HN 0.144 nan 8.230 nan 0.000 0.433 312 A N 0.254 123.143 122.820 0.116 0.000 1.854 312 A HA -0.179 4.152 4.320 0.020 0.000 0.214 312 A C 2.343 180.016 177.584 0.148 0.000 1.192 312 A CA 1.288 53.389 52.037 0.106 0.000 0.611 312 A CB -0.408 18.631 19.000 0.066 0.000 0.832 312 A HN 0.291 nan 8.150 nan 0.000 0.442 313 R N -1.933 118.679 120.500 0.186 0.000 2.091 313 R HA -0.172 4.180 4.340 0.020 0.000 0.238 313 R C 2.163 178.717 176.300 0.424 0.000 1.136 313 R CA 1.724 57.978 56.100 0.257 0.000 0.959 313 R CB -0.646 29.772 30.300 0.197 0.000 0.856 313 R HN 0.683 nan 8.270 nan 0.000 0.437 314 Y N 1.911 122.386 120.300 0.291 0.000 2.128 314 Y HA -0.294 4.269 4.550 0.020 0.000 0.284 314 Y C 2.313 178.254 175.900 0.067 0.000 1.154 314 Y CA 2.012 60.080 58.100 -0.054 0.000 1.149 314 Y CB -0.278 38.048 38.460 -0.224 0.000 0.976 314 Y HN 0.105 nan 8.280 nan 0.000 0.505 315 E N -0.608 119.591 120.200 -0.002 0.000 2.110 315 E HA -0.186 4.176 4.350 0.020 0.000 0.193 315 E C 2.192 178.744 176.600 -0.080 0.000 0.988 315 E CA 1.580 57.919 56.400 -0.101 0.000 0.804 315 E CB -0.198 29.515 29.700 0.023 0.000 0.745 315 E HN 0.513 nan 8.360 nan 0.000 0.458 316 S N 0.099 115.818 115.700 0.032 0.000 2.356 316 S HA -0.166 4.316 4.470 0.020 0.000 0.223 316 S C 1.263 175.902 174.600 0.065 0.000 1.032 316 S CA 1.184 59.415 58.200 0.052 0.000 1.005 316 S CB -0.541 62.719 63.200 0.101 0.000 0.867 316 S HN 0.550 nan 8.310 nan 0.000 0.449 317 W N 2.139 123.400 121.300 -0.064 0.000 2.355 317 W HA -0.099 4.574 4.660 0.021 0.000 0.309 317 W C 2.692 179.106 176.519 -0.174 0.000 1.206 317 W CA 1.369 58.684 57.345 -0.049 0.000 1.284 317 W CB -0.847 28.662 29.460 0.082 0.000 1.145 317 W HN 0.230 nan 8.180 nan 0.000 0.502 318 S N -0.201 115.312 115.700 -0.311 0.000 2.420 318 S HA -0.200 4.282 4.470 0.020 0.000 0.237 318 S C 1.713 176.054 174.600 -0.431 0.000 1.023 318 S CA 1.910 59.764 58.200 -0.576 0.000 0.991 318 S CB -0.740 62.053 63.200 -0.679 0.000 0.792 318 S HN 0.361 nan 8.310 nan 0.000 0.488 319 S N -0.270 115.258 115.700 -0.287 0.000 2.602 319 S HA 0.391 4.873 4.470 0.020 0.000 0.240 319 S C 0.298 174.794 174.600 -0.173 0.000 0.992 319 S CA -0.366 57.713 58.200 -0.201 0.000 0.971 319 S CB 0.321 63.443 63.200 -0.131 0.000 0.855 319 S HN 0.284 nan 8.310 nan 0.000 0.481 320 S N 1.033 116.598 115.700 -0.224 0.000 2.617 320 S HA 0.402 4.884 4.470 0.020 0.000 0.269 320 S C 1.159 175.658 174.600 -0.167 0.000 1.292 320 S CA -0.184 57.921 58.200 -0.159 0.000 1.010 320 S CB 1.217 64.335 63.200 -0.136 0.000 0.944 320 S HN 0.732 nan 8.310 nan 0.000 0.536 321 V N 1.469 121.323 119.914 -0.100 0.000 3.647 321 V HA 0.285 4.416 4.120 0.020 0.000 0.279 321 V C 1.343 177.395 176.094 -0.069 0.000 1.314 321 V CA 1.074 63.324 62.300 -0.084 0.000 1.125 321 V CB -0.293 31.498 31.823 -0.053 0.000 0.907 321 V HN 0.828 nan 8.190 nan 0.000 0.434 322 T N -0.640 113.878 114.554 -0.061 0.000 3.085 322 T HA 0.136 4.498 4.350 0.020 0.000 0.264 322 T C 1.406 176.094 174.700 -0.021 0.000 1.019 322 T CA 0.681 62.770 62.100 -0.019 0.000 0.910 322 T CB -0.112 68.771 68.868 0.025 0.000 1.059 322 T HN 0.607 nan 8.240 nan 0.000 0.542 323 Q N 1.194 120.902 119.800 -0.153 0.000 2.047 323 Q HA -0.187 4.165 4.340 0.020 0.000 0.211 323 Q C 2.210 178.178 176.000 -0.054 0.000 1.005 323 Q CA 2.582 58.184 55.803 -0.336 0.000 0.866 323 Q CB -0.366 27.980 28.738 -0.654 0.000 0.938 323 Q HN 0.696 nan 8.270 nan 0.000 0.414 324 S N -0.514 115.157 115.700 -0.047 0.000 2.488 324 S HA -0.163 4.318 4.470 0.020 0.000 0.246 324 S C 0.971 175.611 174.600 0.066 0.000 0.992 324 S CA 1.491 59.709 58.200 0.030 0.000 0.963 324 S CB -0.187 62.992 63.200 -0.035 0.000 0.754 324 S HN 0.496 nan 8.310 nan 0.000 0.519 325 E N 0.062 120.330 120.200 0.113 0.000 2.526 325 E HA 0.249 4.611 4.350 0.020 0.000 0.208 325 E C -0.791 175.971 176.600 0.271 0.000 0.997 325 E CA -0.117 56.376 56.400 0.155 0.000 0.961 325 E CB 0.986 30.740 29.700 0.090 0.000 1.030 325 E HN 0.327 nan 8.360 nan 0.000 0.483 326 V N 2.143 122.298 119.914 0.401 0.000 2.409 326 V HA 0.192 4.324 4.120 0.020 0.000 0.291 326 V C -0.767 175.727 176.094 0.666 0.000 1.020 326 V CA -0.803 61.795 62.300 0.497 0.000 0.848 326 V CB 0.948 33.091 31.823 0.534 0.000 0.990 326 V HN 0.132 nan 8.190 nan 0.000 0.430 327 F N 5.672 125.838 119.950 0.360 0.000 2.494 327 F HA 0.267 4.805 4.527 0.019 0.000 0.351 327 F C 0.966 176.825 175.800 0.098 0.000 1.205 327 F CA -1.097 57.123 58.000 0.366 0.000 1.125 327 F CB 0.315 39.486 39.000 0.284 0.000 1.268 327 F HN 0.572 nan 8.300 nan 0.000 0.593 328 F N 4.403 123.910 119.950 -0.739 0.000 2.225 328 F HA -0.149 4.389 4.527 0.019 0.000 0.302 328 F C 2.098 177.181 175.800 -1.195 0.000 1.068 328 F CA 1.967 59.184 58.000 -1.305 0.000 1.327 328 F CB -0.557 37.180 39.000 -2.106 0.000 1.043 328 F HN 0.517 nan 8.300 nan 0.000 0.506 329 G N -0.670 107.209 108.800 -1.535 0.000 2.501 329 G HA2 -0.255 3.717 3.960 0.020 0.000 0.220 329 G HA3 -0.255 3.717 3.960 0.020 0.000 0.220 329 G C 1.242 175.893 174.900 -0.414 0.000 1.114 329 G CA 1.103 45.616 45.100 -0.979 0.000 0.757 329 G HN 0.368 nan 8.290 nan 0.000 0.559 330 D N -0.188 120.027 120.400 -0.308 0.000 2.354 330 D HA 0.048 4.700 4.640 0.020 0.000 0.209 330 D C 1.902 178.028 176.300 -0.290 0.000 1.015 330 D CA 0.281 54.195 54.000 -0.143 0.000 0.867 330 D CB 0.225 41.047 40.800 0.037 0.000 0.933 330 D HN 0.144 nan 8.370 nan 0.000 0.520 331 K N 0.759 120.826 120.400 -0.555 0.000 2.444 331 K HA 0.088 4.420 4.320 0.020 0.000 0.193 331 K C 0.921 177.193 176.600 -0.547 0.000 1.024 331 K CA 0.086 56.047 56.287 -0.544 0.000 1.077 331 K CB 0.633 32.712 32.500 -0.702 0.000 0.833 331 K HN 0.155 nan 8.250 nan 0.000 0.517 332 V N -2.548 117.024 119.914 -0.570 0.000 3.046 332 V HA 0.351 4.483 4.120 0.020 0.000 0.316 332 V C 0.776 176.719 176.094 -0.252 0.000 1.104 332 V CA -0.828 61.231 62.300 -0.403 0.000 1.006 332 V CB 2.086 33.636 31.823 -0.454 0.000 1.058 332 V HN -0.178 nan 8.190 nan 0.000 0.440 333 D N 0.810 121.103 120.400 -0.178 0.000 2.104 333 D HA -0.033 4.619 4.640 0.020 0.000 0.194 333 D C 0.444 176.659 176.300 -0.142 0.000 0.994 333 D CA 1.794 55.717 54.000 -0.128 0.000 0.830 333 D CB 0.242 40.990 40.800 -0.086 0.000 0.959 333 D HN 0.575 nan 8.370 nan 0.000 0.452 334 K N -0.301 119.993 120.400 -0.176 0.000 2.541 334 K HA 0.341 4.673 4.320 0.020 0.000 0.250 334 K C -1.489 174.918 176.600 -0.322 0.000 0.950 334 K CA -0.450 55.661 56.287 -0.293 0.000 0.805 334 K CB 2.907 35.159 32.500 -0.413 0.000 1.166 334 K HN -0.026 nan 8.250 nan 0.000 0.430 335 C N 5.079 124.250 119.300 -0.214 0.000 2.293 335 C HA 0.495 4.967 4.460 0.020 0.000 0.323 335 C C -0.768 174.270 174.990 0.079 0.000 1.240 335 C CA -0.682 58.358 59.018 0.037 0.000 1.497 335 C CB -0.931 26.954 27.740 0.242 0.000 2.171 335 C HN 0.732 nan 8.230 nan 0.000 0.465 336 Y N 3.830 124.301 120.300 0.285 0.000 2.304 336 Y HA 0.365 4.926 4.550 0.019 0.000 0.328 336 Y C 0.657 176.633 175.900 0.126 0.000 1.123 336 Y CA 0.046 58.280 58.100 0.223 0.000 1.218 336 Y CB 0.730 39.306 38.460 0.194 0.000 1.207 336 Y HN 0.551 nan 8.280 nan 0.000 0.495 337 K N 3.285 123.810 120.400 0.209 0.000 2.234 337 K HA 0.498 4.830 4.320 0.020 0.000 0.277 337 K C -1.425 175.174 176.600 -0.000 0.000 1.038 337 K CA -0.458 55.803 56.287 -0.043 0.000 0.888 337 K CB 0.587 33.080 32.500 -0.012 0.000 1.091 337 K HN 0.822 nan 8.250 nan 0.000 0.467 338 C N 5.865 125.114 119.300 -0.084 0.000 2.344 338 C HA 0.440 4.912 4.460 0.020 0.000 0.326 338 C C -0.708 174.266 174.990 -0.025 0.000 1.201 338 C CA -0.617 58.382 59.018 -0.032 0.000 1.410 338 C CB 0.012 27.727 27.740 -0.041 0.000 2.070 338 C HN 0.606 nan 8.230 nan 0.000 0.445 339 V N 6.863 126.775 119.914 -0.003 0.000 2.461 339 V HA 0.365 4.497 4.120 0.020 0.000 0.275 339 V C 0.139 176.265 176.094 0.053 0.000 1.047 339 V CA -0.142 62.169 62.300 0.018 0.000 0.955 339 V CB 1.417 33.255 31.823 0.025 0.000 0.988 339 V HN 0.684 nan 8.190 nan 0.000 0.471 340 V N 6.116 126.070 119.914 0.067 0.000 2.304 340 V HA 0.354 4.485 4.120 0.020 0.000 0.278 340 V C 0.304 176.397 176.094 -0.002 0.000 1.018 340 V CA -0.907 61.433 62.300 0.067 0.000 0.814 340 V CB 0.893 32.760 31.823 0.074 0.000 1.021 340 V HN 0.812 nan 8.190 nan 0.000 0.440 341 K N 3.027 123.370 120.400 -0.094 0.000 2.107 341 K HA 0.383 4.715 4.320 0.020 0.000 0.251 341 K C 0.318 176.715 176.600 -0.339 0.000 1.012 341 K CA -0.639 55.508 56.287 -0.233 0.000 0.920 341 K CB 1.077 33.392 32.500 -0.308 0.000 1.033 341 K HN 0.819 nan 8.250 nan 0.000 0.478 342 Q N -0.041 119.639 119.800 -0.199 0.000 2.315 342 Q HA 0.155 4.506 4.340 0.020 0.000 0.289 342 Q C 0.556 176.444 176.000 -0.186 0.000 1.044 342 Q CA 0.472 56.198 55.803 -0.129 0.000 0.920 342 Q CB 0.252 29.014 28.738 0.040 0.000 1.214 342 Q HN 0.881 nan 8.270 nan 0.000 0.392 343 G N 1.709 110.423 108.800 -0.144 0.000 2.232 343 G HA2 -0.237 3.735 3.960 0.020 0.000 0.226 343 G HA3 -0.237 3.735 3.960 0.020 0.000 0.226 343 G C -0.197 174.810 174.900 0.178 0.000 0.996 343 G CA 0.085 45.220 45.100 0.058 0.000 0.626 343 G HN 0.862 nan 8.290 nan 0.000 0.509 344 H N 0.632 119.628 119.070 -0.123 0.000 2.482 344 H HA 0.594 5.158 4.556 0.013 0.000 0.344 344 H C -0.375 174.928 175.328 -0.041 0.000 1.151 344 H CA 0.062 56.092 56.048 -0.030 0.000 1.300 344 H CB 1.421 31.171 29.762 -0.019 0.000 1.494 344 H HN 0.138 nan 8.280 nan 0.000 0.542 345 T N 2.938 117.639 114.554 0.245 0.000 2.824 345 T HA 0.318 4.680 4.350 0.020 0.000 0.282 345 T C -0.941 173.802 174.700 0.071 0.000 0.993 345 T CA -0.682 61.547 62.100 0.214 0.000 0.967 345 T CB 1.307 70.348 68.868 0.288 0.000 0.960 345 T HN 0.181 nan 8.240 nan 0.000 0.441 346 L N 3.210 124.396 121.223 -0.062 0.000 2.346 346 L HA 0.800 5.152 4.340 0.020 0.000 0.274 346 L C -1.883 174.851 176.870 -0.227 0.000 1.007 346 L CA -0.685 54.089 54.840 -0.111 0.000 0.818 346 L CB 1.014 42.903 42.059 -0.283 0.000 1.284 346 L HN 0.550 nan 8.230 nan 0.000 0.424 347 F N 4.541 124.515 119.950 0.041 0.000 2.460 347 F HA 0.571 5.108 4.527 0.017 0.000 0.341 347 F C -0.282 175.544 175.800 0.044 0.000 1.130 347 F CA -0.773 57.325 58.000 0.164 0.000 0.962 347 F CB 1.926 41.072 39.000 0.243 0.000 1.171 347 F HN 0.087 nan 8.300 nan 0.000 0.436 348 V N 5.973 125.922 119.914 0.058 0.000 2.370 348 V HA 0.401 4.533 4.120 0.020 0.000 0.283 348 V C -1.940 173.984 176.094 -0.283 0.000 1.023 348 V CA -1.849 60.307 62.300 -0.239 0.000 0.857 348 V CB 1.422 33.038 31.823 -0.345 0.000 0.985 348 V HN 0.490 nan 8.190 nan 0.000 0.443 349 P HA 0.130 nan 4.420 nan 0.000 0.275 349 P C -0.034 177.113 177.300 -0.255 0.000 1.266 349 P CA -0.244 62.359 63.100 -0.829 0.000 0.793 349 P CB 0.311 31.280 31.700 -1.220 0.000 1.074 350 T N 0.416 114.838 114.554 -0.221 0.000 2.819 350 T HA 0.183 4.545 4.350 0.020 0.000 0.282 350 T C 1.461 176.171 174.700 0.017 0.000 1.013 350 T CA 1.631 63.670 62.100 -0.102 0.000 1.159 350 T CB -1.121 67.679 68.868 -0.113 0.000 1.007 350 T HN 0.857 nan 8.240 nan 0.000 0.514 351 G N 2.290 111.076 108.800 -0.023 0.000 2.189 351 G HA2 -0.256 3.716 3.960 0.020 0.000 0.267 351 G HA3 -0.256 3.716 3.960 0.020 0.000 0.267 351 G C 0.068 174.945 174.900 -0.039 0.000 0.975 351 G CA -0.173 44.898 45.100 -0.048 0.000 0.644 351 G HN 0.726 nan 8.290 nan 0.000 0.537 352 W N 0.344 121.577 121.300 -0.111 0.000 2.210 352 W HA 0.585 5.259 4.660 0.022 0.000 0.330 352 W C 1.034 177.553 176.519 -0.000 0.000 1.334 352 W CA -0.412 56.903 57.345 -0.051 0.000 1.227 352 W CB 0.318 29.750 29.460 -0.046 0.000 1.178 352 W HN 0.114 nan 8.180 nan 0.000 0.560 353 I N 6.394 127.014 120.570 0.085 0.000 2.352 353 I HA 0.146 4.328 4.170 0.020 0.000 0.290 353 I C 0.369 176.661 176.117 0.292 0.000 1.036 353 I CA -0.314 60.955 61.300 -0.051 0.000 1.336 353 I CB 0.230 38.087 38.000 -0.239 0.000 1.407 353 I HN 0.388 nan 8.210 nan 0.000 0.497 354 H N 4.760 123.896 119.070 0.111 0.000 3.016 354 H HA 0.862 5.431 4.556 0.020 0.000 0.362 354 H C -1.740 173.620 175.328 0.053 0.000 1.233 354 H CA -1.259 54.927 56.048 0.230 0.000 1.124 354 H CB 1.558 31.436 29.762 0.193 0.000 1.850 354 H HN 0.570 nan 8.280 nan 0.000 0.549 355 A N 1.350 124.147 122.820 -0.038 0.000 2.423 355 A HA 0.685 5.016 4.320 0.020 0.000 0.304 355 A C -1.108 176.383 177.584 -0.154 0.000 1.104 355 A CA -0.659 51.147 52.037 -0.387 0.000 0.757 355 A CB 1.953 20.249 19.000 -1.174 0.000 1.313 355 A HN 0.425 nan 8.150 nan 0.000 0.423 356 V N 1.249 120.958 119.914 -0.342 0.000 2.709 356 V HA 0.581 4.713 4.120 0.020 0.000 0.308 356 V C -1.142 174.841 176.094 -0.186 0.000 1.062 356 V CA -0.485 61.568 62.300 -0.412 0.000 0.901 356 V CB 1.551 32.951 31.823 -0.705 0.000 1.003 356 V HN 0.879 nan 8.190 nan 0.000 0.425 357 L N 3.573 124.796 121.223 0.001 0.000 2.346 357 L HA 0.757 5.109 4.340 0.020 0.000 0.276 357 L C 0.078 176.962 176.870 0.024 0.000 1.006 357 L CA 0.352 55.311 54.840 0.198 0.000 0.817 357 L CB 2.283 44.591 42.059 0.414 0.000 1.272 357 L HN 0.714 nan 8.230 nan 0.000 0.421 358 T N 2.839 117.424 114.554 0.052 0.000 2.762 358 T HA 0.212 4.573 4.350 0.020 0.000 0.303 358 T C 1.145 175.879 174.700 0.058 0.000 0.977 358 T CA 0.231 62.346 62.100 0.024 0.000 0.961 358 T CB 0.685 69.575 68.868 0.037 0.000 0.944 358 T HN 0.788 nan 8.240 nan 0.000 0.481 359 S N 2.823 118.550 115.700 0.046 0.000 2.470 359 S HA 0.089 4.571 4.470 0.020 0.000 0.225 359 S C 0.657 175.286 174.600 0.049 0.000 1.006 359 S CA 0.052 58.283 58.200 0.051 0.000 0.934 359 S CB 0.201 63.427 63.200 0.044 0.000 0.778 359 S HN 0.546 nan 8.310 nan 0.000 0.517 360 Q N 1.109 120.948 119.800 0.064 0.000 2.421 360 Q HA 0.396 4.748 4.340 0.020 0.000 0.280 360 Q C -1.723 174.360 176.000 0.139 0.000 1.085 360 Q CA -0.700 55.154 55.803 0.085 0.000 0.807 360 Q CB 1.281 30.076 28.738 0.096 0.000 1.405 360 Q HN 0.139 nan 8.270 nan 0.000 0.419 361 D N 1.044 121.541 120.400 0.163 0.000 2.586 361 D HA 0.003 4.655 4.640 0.020 0.000 0.234 361 D C -0.366 176.227 176.300 0.488 0.000 1.132 361 D CA 0.645 54.822 54.000 0.295 0.000 0.860 361 D CB 0.356 41.319 40.800 0.272 0.000 1.159 361 D HN 0.380 nan 8.370 nan 0.000 0.490 362 C N 3.995 123.520 119.300 0.374 0.000 2.712 362 C HA 0.784 5.255 4.460 0.020 0.000 0.308 362 C C -0.853 173.898 174.990 -0.398 0.000 1.201 362 C CA -0.811 58.236 59.018 0.049 0.000 1.554 362 C CB 0.980 28.729 27.740 0.014 0.000 2.117 362 C HN 0.725 nan 8.230 nan 0.000 0.480 363 M N 5.090 124.144 119.600 -0.910 0.000 2.204 363 M HA 0.758 5.250 4.480 0.020 0.000 0.293 363 M C -0.722 175.171 176.300 -0.678 0.000 0.994 363 M CA 0.123 54.821 55.300 -1.003 0.000 0.925 363 M CB 1.542 33.166 32.600 -1.627 0.000 1.577 363 M HN 0.992 nan 8.290 nan 0.000 0.439 364 A N 3.662 126.159 122.820 -0.538 0.000 2.532 364 A HA 0.955 5.287 4.320 0.020 0.000 0.290 364 A C -1.945 175.326 177.584 -0.522 0.000 1.143 364 A CA -0.587 51.261 52.037 -0.315 0.000 0.728 364 A CB 1.316 20.281 19.000 -0.059 0.000 1.317 364 A HN 0.776 nan 8.150 nan 0.000 0.414 365 F N -0.693 119.338 119.950 0.136 0.000 2.576 365 F HA 0.745 5.283 4.527 0.018 0.000 0.313 365 F C 0.719 176.411 175.800 -0.180 0.000 1.078 365 F CA 0.110 58.182 58.000 0.120 0.000 0.921 365 F CB 2.922 42.085 39.000 0.271 0.000 1.232 365 F HN 0.950 nan 8.300 nan 0.000 0.459 366 G N -0.164 108.399 108.800 -0.396 0.000 2.649 366 G HA2 0.671 4.643 3.960 0.020 0.000 0.290 366 G HA3 0.671 4.643 3.960 0.020 0.000 0.290 366 G C -1.549 172.595 174.900 -1.260 0.000 1.426 366 G CA -0.513 43.755 45.100 -1.387 0.000 0.794 366 G HN 0.975 nan 8.290 nan 0.000 0.483 367 G N -0.825 106.992 108.800 -1.637 0.000 2.646 367 G HA2 0.573 4.545 3.960 0.020 0.000 0.291 367 G HA3 0.573 4.545 3.960 0.020 0.000 0.291 367 G C -1.684 173.115 174.900 -0.169 0.000 1.445 367 G CA -0.790 44.038 45.100 -0.454 0.000 0.814 367 G HN 0.697 nan 8.290 nan 0.000 0.495 368 N N -1.171 117.676 118.700 0.245 0.000 2.402 368 N HA 0.875 5.626 4.740 0.020 0.000 0.294 368 N C -1.044 174.766 175.510 0.502 0.000 1.203 368 N CA -0.560 52.628 53.050 0.230 0.000 0.838 368 N CB 2.217 40.799 38.487 0.158 0.000 1.306 368 N HN 0.716 nan 8.380 nan 0.000 0.510 369 F N -1.742 118.342 119.950 0.223 0.000 2.708 369 F HA 0.519 5.057 4.527 0.019 0.000 0.309 369 F C -2.253 173.586 175.800 0.064 0.000 1.120 369 F CA -1.183 56.943 58.000 0.210 0.000 0.978 369 F CB 0.741 39.890 39.000 0.249 0.000 1.283 369 F HN 0.155 nan 8.300 nan 0.000 0.439 370 L N 3.018 124.241 121.223 0.001 0.000 2.344 370 L HA 0.815 5.167 4.340 0.020 0.000 0.272 370 L C -0.492 176.027 176.870 -0.584 0.000 1.035 370 L CA -0.782 53.712 54.840 -0.576 0.000 0.807 370 L CB 1.900 43.407 42.059 -0.919 0.000 1.237 370 L HN 1.012 nan 8.230 nan 0.000 0.442 371 H N -1.838 116.765 119.070 -0.778 0.000 2.918 371 H HA 0.398 4.967 4.556 0.020 0.000 0.303 371 H C -0.553 174.811 175.328 0.060 0.000 1.380 371 H CA -0.967 54.926 56.048 -0.259 0.000 1.134 371 H CB 0.445 30.313 29.762 0.177 0.000 1.842 371 H HN 0.259 nan 8.280 nan 0.000 0.533 372 N N -0.302 118.793 118.700 0.658 0.000 2.446 372 N HA 0.025 4.776 4.740 0.020 0.000 0.179 372 N C 1.493 177.373 175.510 0.616 0.000 1.054 372 N CA 0.553 54.009 53.050 0.676 0.000 0.905 372 N CB 0.153 39.053 38.487 0.689 0.000 0.973 372 N HN 0.553 nan 8.380 nan 0.000 0.448 373 L N 0.322 121.919 121.223 0.623 0.000 2.191 373 L HA -0.056 4.296 4.340 0.020 0.000 0.212 373 L C 0.195 177.265 176.870 0.334 0.000 1.103 373 L CA 0.985 56.049 54.840 0.373 0.000 0.769 373 L CB -0.148 42.056 42.059 0.242 0.000 0.908 373 L HN 0.117 nan 8.230 nan 0.000 0.438 374 N N -0.688 118.172 118.700 0.266 0.000 2.628 374 N HA 0.251 5.003 4.740 0.020 0.000 0.299 374 N C 1.061 176.611 175.510 0.066 0.000 1.834 374 N CA -0.017 53.117 53.050 0.139 0.000 0.871 374 N CB 0.888 39.427 38.487 0.088 0.000 1.377 374 N HN 0.170 nan 8.380 nan 0.000 0.493 375 I N 0.332 120.988 120.570 0.144 0.000 2.145 375 I HA -0.255 3.927 4.170 0.020 0.000 0.244 375 I C 2.520 178.718 176.117 0.135 0.000 1.075 375 I CA 1.862 63.263 61.300 0.169 0.000 1.332 375 I CB -0.342 37.830 38.000 0.286 0.000 1.033 375 I HN 0.266 nan 8.210 nan 0.000 0.410 376 G N 0.581 109.450 108.800 0.115 0.000 2.440 376 G HA2 -0.339 3.633 3.960 0.020 0.000 0.218 376 G HA3 -0.339 3.633 3.960 0.020 0.000 0.218 376 G C 1.627 176.575 174.900 0.079 0.000 1.154 376 G CA 1.096 46.250 45.100 0.090 0.000 0.767 376 G HN 0.257 nan 8.290 nan 0.000 0.552 377 M N 0.485 120.119 119.600 0.057 0.000 2.175 377 M HA 0.044 4.536 4.480 0.020 0.000 0.264 377 M C 2.582 178.902 176.300 0.033 0.000 1.063 377 M CA 1.446 56.764 55.300 0.029 0.000 1.119 377 M CB -0.428 32.174 32.600 0.003 0.000 1.377 377 M HN 0.330 nan 8.290 nan 0.000 0.415 378 Q N -0.308 119.512 119.800 0.033 0.000 2.061 378 Q HA -0.172 4.180 4.340 0.020 0.000 0.204 378 Q C 2.101 178.235 176.000 0.223 0.000 0.984 378 Q CA 1.913 57.753 55.803 0.063 0.000 0.846 378 Q CB -0.415 28.326 28.738 0.005 0.000 0.902 378 Q HN 0.514 nan 8.270 nan 0.000 0.421 379 L N 0.040 121.442 121.223 0.297 0.000 2.056 379 L HA -0.162 4.189 4.340 0.020 0.000 0.207 379 L C 2.649 179.681 176.870 0.270 0.000 1.078 379 L CA 1.058 56.138 54.840 0.401 0.000 0.749 379 L CB -0.415 41.816 42.059 0.287 0.000 0.901 379 L HN 0.167 nan 8.230 nan 0.000 0.433 380 R N -0.445 120.147 120.500 0.154 0.000 2.105 380 R HA -0.198 4.153 4.340 0.020 0.000 0.239 380 R C 2.337 178.685 176.300 0.080 0.000 1.135 380 R CA 1.986 58.145 56.100 0.098 0.000 0.967 380 R CB -0.352 29.983 30.300 0.060 0.000 0.861 380 R HN 0.420 nan 8.270 nan 0.000 0.442 381 C N -0.648 118.692 119.300 0.068 0.000 2.475 381 C HA -0.037 4.435 4.460 0.020 0.000 0.279 381 C C 2.329 177.339 174.990 0.033 0.000 1.322 381 C CA 0.088 59.127 59.018 0.034 0.000 1.734 381 C CB -1.058 26.679 27.740 -0.005 0.000 2.005 381 C HN 0.582 nan 8.230 nan 0.000 0.495 382 Y N 2.442 122.668 120.300 -0.122 0.000 2.181 382 Y HA -0.173 4.388 4.550 0.019 0.000 0.288 382 Y C 2.333 178.219 175.900 -0.022 0.000 1.146 382 Y CA 2.179 60.144 58.100 -0.225 0.000 1.164 382 Y CB -0.554 37.623 38.460 -0.472 0.000 0.982 382 Y HN 0.247 nan 8.280 nan 0.000 0.515 383 E N 0.141 120.312 120.200 -0.048 0.000 2.110 383 E HA -0.247 4.115 4.350 0.020 0.000 0.193 383 E C 2.416 178.956 176.600 -0.100 0.000 0.988 383 E CA 1.666 58.011 56.400 -0.091 0.000 0.804 383 E CB -0.475 29.265 29.700 0.067 0.000 0.745 383 E HN 0.625 nan 8.360 nan 0.000 0.458 384 M N -0.009 119.569 119.600 -0.036 0.000 2.296 384 M HA -0.163 4.329 4.480 0.020 0.000 0.265 384 M C 1.545 177.824 176.300 -0.035 0.000 1.064 384 M CA 1.462 56.758 55.300 -0.007 0.000 1.109 384 M CB 0.066 32.698 32.600 0.054 0.000 1.396 384 M HN 0.069 nan 8.290 nan 0.000 0.430 385 E N 0.335 120.488 120.200 -0.078 0.000 2.028 385 E HA -0.208 4.154 4.350 0.020 0.000 0.191 385 E C 1.918 178.446 176.600 -0.120 0.000 0.988 385 E CA 1.304 57.661 56.400 -0.071 0.000 0.799 385 E CB -0.100 29.566 29.700 -0.056 0.000 0.755 385 E HN 0.555 nan 8.360 nan 0.000 0.447 386 K N 0.560 120.818 120.400 -0.237 0.000 2.152 386 K HA -0.135 4.197 4.320 0.020 0.000 0.206 386 K C 2.218 178.758 176.600 -0.101 0.000 1.048 386 K CA 1.028 57.199 56.287 -0.193 0.000 0.933 386 K CB -0.039 32.295 32.500 -0.276 0.000 0.721 386 K HN 0.018 nan 8.250 nan 0.000 0.447 387 R N 0.426 120.876 120.500 -0.082 0.000 2.093 387 R HA 0.031 4.382 4.340 0.020 0.000 0.224 387 R C 1.997 178.268 176.300 -0.047 0.000 1.101 387 R CA 0.711 56.783 56.100 -0.048 0.000 0.979 387 R CB -0.159 30.122 30.300 -0.031 0.000 0.877 387 R HN 0.158 nan 8.270 nan 0.000 0.441 388 L N 1.408 122.600 121.223 -0.052 0.000 2.675 388 L HA -0.034 4.317 4.340 0.020 0.000 0.238 388 L C 1.350 178.186 176.870 -0.057 0.000 1.155 388 L CA 0.836 55.640 54.840 -0.060 0.000 0.881 388 L CB -0.539 41.483 42.059 -0.062 0.000 1.008 388 L HN 0.310 nan 8.230 nan 0.000 0.443 389 K N -0.707 119.662 120.400 -0.051 0.000 3.193 389 K HA -0.224 4.108 4.320 0.020 0.000 0.294 389 K C 0.565 177.141 176.600 -0.040 0.000 1.185 389 K CA 1.434 57.694 56.287 -0.044 0.000 0.866 389 K CB -3.342 29.133 32.500 -0.042 0.000 1.227 389 K HN 0.386 nan 8.250 nan 0.000 0.467 390 T N 3.083 117.615 114.554 -0.037 0.000 2.800 390 T HA 0.274 4.636 4.350 0.020 0.000 0.283 390 T C -1.077 173.611 174.700 -0.019 0.000 0.999 390 T CA 0.258 62.345 62.100 -0.021 0.000 1.176 390 T CB 0.693 69.564 68.868 0.005 0.000 0.973 390 T HN 0.645 nan 8.240 nan 0.000 0.519 391 P HA 0.245 nan 4.420 nan 0.000 0.276 391 P C -0.095 177.188 177.300 -0.028 0.000 1.261 391 P CA -0.642 62.442 63.100 -0.026 0.000 0.800 391 P CB 0.828 32.509 31.700 -0.033 0.000 1.066 392 D N -0.494 119.883 120.400 -0.038 0.000 2.223 392 D HA 0.093 4.745 4.640 0.020 0.000 0.250 392 D C 1.593 177.842 176.300 -0.084 0.000 1.287 392 D CA 0.692 54.654 54.000 -0.063 0.000 0.977 392 D CB -0.484 40.270 40.800 -0.078 0.000 1.177 392 D HN 0.484 nan 8.370 nan 0.000 0.536 393 L N -3.379 117.767 121.223 -0.127 0.000 4.988 393 L HA -0.279 4.073 4.340 0.020 0.000 0.439 393 L C 1.075 177.856 176.870 -0.147 0.000 1.080 393 L CA 2.846 57.604 54.840 -0.137 0.000 1.018 393 L CB -2.991 39.013 42.059 -0.091 0.000 1.945 393 L HN 0.704 nan 8.230 nan 0.000 0.782 394 F N -0.601 119.273 119.950 -0.125 0.000 3.022 394 F HA 0.643 5.182 4.527 0.020 0.000 0.351 394 F C 0.737 176.547 175.800 0.018 0.000 1.170 394 F CA 0.696 58.662 58.000 -0.056 0.000 1.066 394 F CB -0.078 38.916 39.000 -0.009 0.000 1.297 394 F HN 1.103 nan 8.300 nan 0.000 0.519 395 K N 0.117 120.482 120.400 -0.057 0.000 2.501 395 K HA 0.592 4.924 4.320 0.020 0.000 0.252 395 K C -0.781 175.833 176.600 0.024 0.000 0.934 395 K CA -0.770 55.574 56.287 0.095 0.000 0.797 395 K CB 2.193 34.763 32.500 0.118 0.000 1.270 395 K HN 0.105 nan 8.250 nan 0.000 0.431 396 F N 3.742 123.747 119.950 0.091 0.000 2.594 396 F HA -0.076 4.463 4.527 0.019 0.000 0.384 396 F C -1.315 174.491 175.800 0.011 0.000 1.060 396 F CA -0.490 57.583 58.000 0.122 0.000 1.278 396 F CB 0.429 39.657 39.000 0.381 0.000 0.977 396 F HN 0.643 nan 8.300 nan 0.000 0.576 397 P HA -0.210 nan 4.420 nan 0.000 0.208 397 P C -0.069 176.973 177.300 -0.429 0.000 1.180 397 P CA 1.902 64.721 63.100 -0.469 0.000 0.935 397 P CB 0.030 31.415 31.700 -0.525 0.000 0.785 398 F N -2.914 117.236 119.950 0.334 0.000 2.542 398 F HA 0.297 4.836 4.527 0.020 0.000 0.323 398 F C 1.056 177.196 175.800 0.567 0.000 1.411 398 F CA -0.753 57.510 58.000 0.438 0.000 1.124 398 F CB -0.539 38.759 39.000 0.498 0.000 1.331 398 F HN -0.199 nan 8.300 nan 0.000 0.560 399 F N 1.276 121.510 119.950 0.473 0.000 2.025 399 F HA -0.233 4.305 4.527 0.019 0.000 0.297 399 F C 2.182 178.039 175.800 0.094 0.000 1.132 399 F CA 2.233 60.339 58.000 0.176 0.000 1.191 399 F CB -0.031 38.795 39.000 -0.291 0.000 0.963 399 F HN 0.241 nan 8.300 nan 0.000 0.481 400 E N 0.075 120.283 120.200 0.014 0.000 2.085 400 E HA -0.264 4.098 4.350 0.020 0.000 0.194 400 E C 2.330 179.075 176.600 0.241 0.000 0.994 400 E CA 1.029 57.334 56.400 -0.159 0.000 0.801 400 E CB -0.526 28.916 29.700 -0.429 0.000 0.743 400 E HN 0.521 nan 8.360 nan 0.000 0.453 401 A N 1.788 124.855 122.820 0.412 0.000 1.849 401 A HA -0.244 4.088 4.320 0.020 0.000 0.217 401 A C 2.256 180.210 177.584 0.617 0.000 1.202 401 A CA 1.588 53.941 52.037 0.528 0.000 0.629 401 A CB -0.873 18.416 19.000 0.482 0.000 0.834 401 A HN 0.335 nan 8.150 nan 0.000 0.447 402 I N -0.671 120.228 120.570 0.548 0.000 2.335 402 I HA -0.309 3.873 4.170 0.020 0.000 0.251 402 I C 2.296 178.539 176.117 0.211 0.000 1.129 402 I CA 1.590 63.180 61.300 0.483 0.000 1.402 402 I CB -0.184 38.161 38.000 0.575 0.000 1.069 402 I HN 0.457 nan 8.210 nan 0.000 0.424 403 C N 0.230 119.536 119.300 0.010 0.000 2.411 403 C HA -0.197 4.274 4.460 0.020 0.000 0.279 403 C C 2.288 177.135 174.990 -0.238 0.000 1.288 403 C CA 0.750 59.627 59.018 -0.235 0.000 1.764 403 C CB -1.569 26.080 27.740 -0.152 0.000 1.974 403 C HN 0.723 nan 8.230 nan 0.000 0.498 404 W N -0.484 120.818 121.300 0.003 0.000 2.409 404 W HA 0.062 4.734 4.660 0.020 0.000 0.299 404 W C 2.199 178.564 176.519 -0.257 0.000 1.203 404 W CA 0.569 57.829 57.345 -0.142 0.000 1.298 404 W CB -0.715 28.601 29.460 -0.239 0.000 1.127 404 W HN 0.198 nan 8.180 nan 0.000 0.528 405 F N -0.299 119.655 119.950 0.006 0.000 2.171 405 F HA -0.210 4.329 4.527 0.020 0.000 0.300 405 F C 2.160 177.806 175.800 -0.257 0.000 1.090 405 F CA 1.092 59.029 58.000 -0.106 0.000 1.293 405 F CB -1.396 37.538 39.000 -0.109 0.000 1.013 405 F HN -0.322 nan 8.300 nan 0.000 0.486 406 V N 0.028 119.815 119.914 -0.213 0.000 2.270 406 V HA -0.270 3.862 4.120 0.020 0.000 0.245 406 V C 2.638 178.432 176.094 -0.500 0.000 1.043 406 V CA 1.719 63.646 62.300 -0.622 0.000 1.014 406 V CB -1.415 29.769 31.823 -1.065 0.000 0.645 406 V HN 0.346 nan 8.190 nan 0.000 0.447 407 A N 0.367 122.970 122.820 -0.361 0.000 1.917 407 A HA -0.289 4.043 4.320 0.020 0.000 0.219 407 A C 2.448 179.919 177.584 -0.188 0.000 1.182 407 A CA 3.087 54.968 52.037 -0.258 0.000 0.633 407 A CB -0.796 18.055 19.000 -0.248 0.000 0.819 407 A HN 0.558 nan 8.150 nan 0.000 0.448 408 K N -0.175 120.132 120.400 -0.154 0.000 2.001 408 K HA -0.140 4.192 4.320 0.020 0.000 0.208 408 K C 1.922 178.427 176.600 -0.159 0.000 1.048 408 K CA 1.634 57.851 56.287 -0.117 0.000 0.932 408 K CB -1.152 31.287 32.500 -0.102 0.000 0.715 408 K HN 0.562 nan 8.250 nan 0.000 0.437 409 N N 0.531 119.084 118.700 -0.245 0.000 2.149 409 N HA -0.062 4.690 4.740 0.020 0.000 0.188 409 N C 1.860 177.190 175.510 -0.300 0.000 1.019 409 N CA 1.531 54.398 53.050 -0.305 0.000 0.857 409 N CB -0.130 38.008 38.487 -0.580 0.000 0.997 409 N HN 0.437 nan 8.380 nan 0.000 0.426 410 L N 0.352 121.369 121.223 -0.345 0.000 2.093 410 L HA -0.154 4.198 4.340 0.020 0.000 0.208 410 L C 2.392 179.180 176.870 -0.136 0.000 1.085 410 L CA 0.480 55.184 54.840 -0.228 0.000 0.755 410 L CB -0.395 41.535 42.059 -0.214 0.000 0.904 410 L HN 0.155 nan 8.230 nan 0.000 0.435 411 L N 0.813 121.962 121.223 -0.123 0.000 2.012 411 L HA -0.235 4.117 4.340 0.020 0.000 0.210 411 L C 2.837 179.670 176.870 -0.062 0.000 1.073 411 L CA 2.588 57.381 54.840 -0.078 0.000 0.748 411 L CB -0.895 41.126 42.059 -0.063 0.000 0.891 411 L HN 0.314 nan 8.230 nan 0.000 0.431 412 E N -1.394 118.766 120.200 -0.067 0.000 2.038 412 E HA -0.264 4.098 4.350 0.020 0.000 0.195 412 E C 2.100 178.681 176.600 -0.033 0.000 1.000 412 E CA 2.278 58.651 56.400 -0.044 0.000 0.803 412 E CB -1.746 27.929 29.700 -0.042 0.000 0.750 412 E HN 0.649 nan 8.360 nan 0.000 0.448 413 T N 0.741 115.270 114.554 -0.042 0.000 2.746 413 T HA -0.041 4.321 4.350 0.020 0.000 0.267 413 T C 2.120 176.807 174.700 -0.022 0.000 1.039 413 T CA 1.209 63.295 62.100 -0.024 0.000 1.142 413 T CB -0.332 68.524 68.868 -0.020 0.000 0.866 413 T HN 0.339 nan 8.240 nan 0.000 0.444 414 L N 0.814 122.015 121.223 -0.037 0.000 2.127 414 L HA -0.189 4.163 4.340 0.020 0.000 0.211 414 L C 3.146 180.008 176.870 -0.013 0.000 1.089 414 L CA 1.798 56.619 54.840 -0.031 0.000 0.757 414 L CB -0.688 41.343 42.059 -0.046 0.000 0.899 414 L HN 0.335 nan 8.230 nan 0.000 0.434 415 K N 0.269 120.661 120.400 -0.013 0.000 2.031 415 K HA -0.155 4.177 4.320 0.020 0.000 0.205 415 K C 1.794 178.402 176.600 0.013 0.000 1.049 415 K CA 1.358 57.644 56.287 -0.003 0.000 0.939 415 K CB -0.870 31.626 32.500 -0.008 0.000 0.717 415 K HN 0.426 nan 8.250 nan 0.000 0.438 416 E N 0.250 120.458 120.200 0.013 0.000 2.219 416 E HA -0.134 4.227 4.350 0.020 0.000 0.198 416 E C 1.846 178.480 176.600 0.057 0.000 0.998 416 E CA 1.115 57.532 56.400 0.028 0.000 0.818 416 E CB -0.041 29.671 29.700 0.019 0.000 0.741 416 E HN 0.289 nan 8.360 nan 0.000 0.477 417 L N -0.217 121.039 121.223 0.056 0.000 2.316 417 L HA 0.046 4.398 4.340 0.020 0.000 0.207 417 L C 2.364 179.306 176.870 0.119 0.000 1.070 417 L CA 0.801 55.709 54.840 0.112 0.000 0.820 417 L CB -0.786 41.315 42.059 0.070 0.000 0.992 417 L HN 0.053 nan 8.230 nan 0.000 0.466 418 R N 0.942 121.478 120.500 0.060 0.000 2.152 418 R HA -0.174 4.178 4.340 0.020 0.000 0.232 418 R C 2.042 178.362 176.300 0.033 0.000 1.117 418 R CA 1.824 57.947 56.100 0.039 0.000 0.981 418 R CB 0.236 30.544 30.300 0.013 0.000 0.870 418 R HN 0.453 nan 8.270 nan 0.000 0.451 419 E N 0.420 120.643 120.200 0.038 0.000 2.318 419 E HA -0.059 4.303 4.350 0.020 0.000 0.193 419 E C 0.563 177.180 176.600 0.028 0.000 0.998 419 E CA 1.000 57.416 56.400 0.025 0.000 0.859 419 E CB 0.030 29.743 29.700 0.023 0.000 0.812 419 E HN 0.418 nan 8.360 nan 0.000 0.492 420 D N -0.404 120.037 120.400 0.067 0.000 2.706 420 D HA 0.323 4.974 4.640 0.020 0.000 0.236 420 D C 1.278 177.535 176.300 -0.073 0.000 1.231 420 D CA 0.436 54.470 54.000 0.058 0.000 0.828 420 D CB 0.155 41.073 40.800 0.196 0.000 1.015 420 D HN 0.459 nan 8.370 nan 0.000 0.484 421 G N 0.679 109.428 108.800 -0.085 0.000 2.451 421 G HA2 -0.355 3.617 3.960 0.020 0.000 0.253 421 G HA3 -0.355 3.617 3.960 0.020 0.000 0.253 421 G C 0.352 175.153 174.900 -0.164 0.000 1.033 421 G CA -0.008 44.989 45.100 -0.171 0.000 0.633 421 G HN 0.344 nan 8.290 nan 0.000 0.537 422 F N 1.557 121.504 119.950 -0.005 0.000 2.529 422 F HA 0.459 4.998 4.527 0.020 0.000 0.365 422 F C 0.999 176.793 175.800 -0.010 0.000 1.102 422 F CA 0.503 58.500 58.000 -0.005 0.000 1.271 422 F CB 0.933 39.932 39.000 -0.001 0.000 1.120 422 F HN 0.199 nan 8.300 nan 0.000 0.579 423 Q N 5.246 125.161 119.800 0.191 0.000 2.372 423 Q HA 0.365 4.717 4.340 0.020 0.000 0.259 423 Q C -2.376 173.669 176.000 0.074 0.000 0.993 423 Q CA -2.164 53.695 55.803 0.093 0.000 0.854 423 Q CB 0.935 29.704 28.738 0.052 0.000 1.231 423 Q HN 0.344 nan 8.270 nan 0.000 0.462 424 P HA -0.171 nan 4.420 nan 0.000 0.263 424 P C -0.861 176.416 177.300 -0.037 0.000 1.162 424 P CA 0.577 63.665 63.100 -0.020 0.000 0.758 424 P CB 0.447 32.116 31.700 -0.052 0.000 0.773 425 Q N 1.091 120.856 119.800 -0.059 0.000 2.349 425 Q HA -0.019 4.333 4.340 0.020 0.000 0.287 425 Q C 1.359 177.307 176.000 -0.087 0.000 1.044 425 Q CA 0.562 56.352 55.803 -0.022 0.000 0.918 425 Q CB 0.311 29.103 28.738 0.090 0.000 1.242 425 Q HN 0.513 nan 8.270 nan 0.000 0.405 426 T N 1.990 116.552 114.554 0.014 0.000 2.624 426 T HA -0.302 4.060 4.350 0.020 0.000 0.268 426 T C 1.533 176.240 174.700 0.011 0.000 1.041 426 T CA 2.264 64.374 62.100 0.017 0.000 1.159 426 T CB -0.593 68.311 68.868 0.060 0.000 0.863 426 T HN 0.779 nan 8.240 nan 0.000 0.434 427 Y N 1.679 122.002 120.300 0.038 0.000 2.114 427 Y HA -0.121 4.442 4.550 0.021 0.000 0.282 427 Y C 2.243 178.185 175.900 0.070 0.000 1.165 427 Y CA 1.010 59.145 58.100 0.057 0.000 1.148 427 Y CB -1.007 37.495 38.460 0.070 0.000 0.972 427 Y HN 0.199 nan 8.280 nan 0.000 0.504 428 L N -0.225 120.369 121.223 -1.048 0.000 2.201 428 L HA -0.098 4.253 4.340 0.020 0.000 0.212 428 L C 2.175 178.888 176.870 -0.262 0.000 1.105 428 L CA 0.860 55.276 54.840 -0.707 0.000 0.775 428 L CB -0.298 41.279 42.059 -0.804 0.000 0.913 428 L HN 0.302 nan 8.230 nan 0.000 0.440 429 V N 0.575 120.371 119.914 -0.198 0.000 2.244 429 V HA -0.312 3.819 4.120 0.020 0.000 0.244 429 V C 2.464 178.524 176.094 -0.058 0.000 1.042 429 V CA 2.132 64.370 62.300 -0.103 0.000 1.006 429 V CB -0.721 31.057 31.823 -0.074 0.000 0.641 429 V HN 0.714 nan 8.190 nan 0.000 0.446 430 Q N 0.531 120.315 119.800 -0.026 0.000 2.439 430 Q HA -0.067 4.285 4.340 0.020 0.000 0.211 430 Q C 1.981 177.996 176.000 0.025 0.000 0.978 430 Q CA 1.685 57.491 55.803 0.005 0.000 0.897 430 Q CB -0.585 28.172 28.738 0.030 0.000 0.956 430 Q HN 0.560 nan 8.270 nan 0.000 0.483 431 G N 1.064 109.880 108.800 0.027 0.000 2.394 431 G HA2 -0.142 3.830 3.960 0.020 0.000 0.214 431 G HA3 -0.142 3.830 3.960 0.020 0.000 0.214 431 G C 1.455 176.377 174.900 0.037 0.000 1.176 431 G CA 0.687 45.829 45.100 0.070 0.000 0.786 431 G HN 0.238 nan 8.290 nan 0.000 0.533 432 V N 1.613 121.522 119.914 -0.008 0.000 2.358 432 V HA -0.062 4.070 4.120 0.020 0.000 0.246 432 V C 3.377 179.465 176.094 -0.010 0.000 1.047 432 V CA 2.605 64.888 62.300 -0.029 0.000 1.035 432 V CB -0.838 30.952 31.823 -0.056 0.000 0.658 432 V HN 0.565 nan 8.190 nan 0.000 0.452 433 K N 0.344 120.732 120.400 -0.019 0.000 2.113 433 K HA -0.161 4.171 4.320 0.020 0.000 0.208 433 K C 2.180 178.797 176.600 0.027 0.000 1.047 433 K CA 2.074 58.351 56.287 -0.017 0.000 0.928 433 K CB -1.166 31.315 32.500 -0.032 0.000 0.716 433 K HN 0.631 nan 8.250 nan 0.000 0.446 434 A N -0.047 122.784 122.820 0.017 0.000 1.930 434 A HA 0.229 4.561 4.320 0.020 0.000 0.215 434 A C 2.334 179.894 177.584 -0.041 0.000 1.176 434 A CA 1.346 53.388 52.037 0.008 0.000 0.632 434 A CB -0.208 18.812 19.000 0.033 0.000 0.819 434 A HN 0.424 nan 8.150 nan 0.000 0.445 435 L N -0.555 120.641 121.223 -0.044 0.000 2.093 435 L HA -0.098 4.254 4.340 0.020 0.000 0.208 435 L C 2.219 178.958 176.870 -0.218 0.000 1.085 435 L CA 2.525 57.280 54.840 -0.142 0.000 0.755 435 L CB -0.893 41.094 42.059 -0.121 0.000 0.904 435 L HN 0.667 nan 8.230 nan 0.000 0.435 436 H N -1.030 117.922 119.070 -0.195 0.000 2.274 436 H HA -0.177 4.391 4.556 0.020 0.000 0.296 436 H C 2.040 177.241 175.328 -0.211 0.000 1.061 436 H CA 2.671 58.610 56.048 -0.182 0.000 1.226 436 H CB -0.550 29.144 29.762 -0.113 0.000 1.370 436 H HN 0.278 nan 8.280 nan 0.000 0.507 437 T N 0.486 114.982 114.554 -0.096 0.000 2.564 437 T HA -0.349 4.013 4.350 0.020 0.000 0.264 437 T C 2.170 176.678 174.700 -0.321 0.000 1.100 437 T CA 2.392 64.399 62.100 -0.155 0.000 1.171 437 T CB -1.136 67.707 68.868 -0.042 0.000 0.863 437 T HN 0.614 nan 8.240 nan 0.000 0.430 438 A N 0.570 123.156 122.820 -0.389 0.000 1.933 438 A HA 0.022 4.354 4.320 0.020 0.000 0.218 438 A C 2.229 179.128 177.584 -1.141 0.000 1.175 438 A CA 1.219 52.856 52.037 -0.667 0.000 0.628 438 A CB -0.762 17.872 19.000 -0.610 0.000 0.814 438 A HN 0.390 nan 8.150 nan 0.000 0.444 439 L N -0.260 120.387 121.223 -0.960 0.000 2.265 439 L HA -0.123 4.229 4.340 0.020 0.000 0.215 439 L C 2.170 178.783 176.870 -0.428 0.000 1.117 439 L CA 1.779 56.059 54.840 -0.933 0.000 0.782 439 L CB -0.277 41.269 42.059 -0.855 0.000 0.914 439 L HN 0.342 nan 8.230 nan 0.000 0.441 440 K N -1.467 118.698 120.400 -0.392 0.000 2.098 440 K HA -0.054 4.277 4.320 0.020 0.000 0.203 440 K C 1.909 178.464 176.600 -0.075 0.000 1.051 440 K CA 0.773 56.951 56.287 -0.183 0.000 0.957 440 K CB -0.366 31.970 32.500 -0.274 0.000 0.738 440 K HN 0.157 nan 8.250 nan 0.000 0.447 441 L N 0.744 121.859 121.223 -0.179 0.000 2.189 441 L HA -0.141 4.211 4.340 0.020 0.000 0.214 441 L C 1.038 178.020 176.870 0.186 0.000 1.097 441 L CA 1.461 56.275 54.840 -0.044 0.000 0.764 441 L CB -0.365 41.623 42.059 -0.117 0.000 0.900 441 L HN 0.272 nan 8.230 nan 0.000 0.436 442 W N -0.703 120.668 121.300 0.118 0.000 3.447 442 W HA 0.193 4.864 4.660 0.019 0.000 0.348 442 W C 0.400 177.050 176.519 0.218 0.000 1.220 442 W CA -0.373 57.093 57.345 0.201 0.000 1.809 442 W CB -0.834 28.802 29.460 0.295 0.000 1.040 442 W HN 0.115 nan 8.180 nan 0.000 0.735 443 M N 1.257 121.048 119.600 0.317 0.000 3.003 443 M HA 0.251 4.743 4.480 0.020 0.000 0.221 443 M C 0.693 177.080 176.300 0.145 0.000 1.126 443 M CA -0.050 55.377 55.300 0.212 0.000 0.778 443 M CB -0.202 32.494 32.600 0.160 0.000 1.380 443 M HN 0.045 nan 8.290 nan 0.000 0.508 444 K N -0.784 119.711 120.400 0.158 0.000 2.895 444 K HA 0.451 4.783 4.320 0.020 0.000 0.161 444 K C -0.517 176.163 176.600 0.132 0.000 1.587 444 K CA 0.229 56.586 56.287 0.117 0.000 0.644 444 K CB -1.117 31.445 32.500 0.103 0.000 1.239 444 K HN 0.436 nan 8.250 nan 0.000 0.381 445 K N 0.472 120.952 120.400 0.133 0.000 2.449 445 K HA 0.810 5.142 4.320 0.020 0.000 0.257 445 K C 0.579 177.227 176.600 0.080 0.000 0.989 445 K CA 0.551 56.912 56.287 0.123 0.000 0.916 445 K CB 0.525 33.118 32.500 0.154 0.000 1.136 445 K HN 1.087 nan 8.250 nan 0.000 0.439 446 E N 0.735 120.975 120.200 0.066 0.000 2.066 446 E HA 0.793 5.155 4.350 0.020 0.000 0.207 446 E C 1.179 177.805 176.600 0.044 0.000 0.937 446 E CA 2.242 58.670 56.400 0.047 0.000 0.906 446 E CB -0.865 28.860 29.700 0.041 0.000 0.986 446 E HN 2.310 nan 8.360 nan 0.000 0.490 452 A N 0.660 123.538 122.820 0.097 0.000 1.978 452 A HA 0.218 4.550 4.320 0.020 0.000 0.220 452 A C 2.708 180.296 177.584 0.006 0.000 1.170 452 A CA 3.132 55.194 52.037 0.041 0.000 0.636 452 A CB -1.843 17.174 19.000 0.027 0.000 0.810 452 A HN 1.665 nan 8.150 nan 0.000 0.448 453 F N -0.806 119.164 119.950 0.034 0.000 2.161 453 F HA 0.060 4.599 4.527 0.020 0.000 0.300 453 F C 2.653 178.489 175.800 0.060 0.000 1.089 453 F CA 2.521 60.546 58.000 0.042 0.000 1.282 453 F CB -1.361 37.675 39.000 0.060 0.000 1.010 453 F HN 0.596 nan 8.300 nan 0.000 0.485 454 E N 0.181 120.431 120.200 0.083 0.000 2.478 454 E HA 0.271 4.633 4.350 0.020 0.000 0.194 454 E C 0.853 177.492 176.600 0.064 0.000 1.045 454 E CA 0.443 56.928 56.400 0.140 0.000 0.868 454 E CB -0.774 29.028 29.700 0.170 0.000 0.885 454 E HN 0.728 nan 8.360 nan 0.000 0.505 455 I N 2.561 123.084 120.570 -0.079 0.000 2.483 455 I HA 0.141 4.323 4.170 0.020 0.000 0.291 455 I C -2.104 173.802 176.117 -0.351 0.000 1.112 455 I CA -1.721 59.328 61.300 -0.417 0.000 1.350 455 I CB 0.894 38.602 38.000 -0.488 0.000 1.419 455 I HN 0.118 nan 8.210 nan 0.000 0.523 456 P HA 0.082 nan 4.420 nan 0.000 0.272 456 P C 0.591 177.709 177.300 -0.303 0.000 1.248 456 P CA 0.184 63.107 63.100 -0.295 0.000 0.799 456 P CB 0.555 32.025 31.700 -0.384 0.000 0.997 457 D N -1.880 118.389 120.400 -0.219 0.000 2.380 457 D HA -0.013 4.639 4.640 0.020 0.000 0.212 457 D C 1.692 177.882 176.300 -0.183 0.000 1.021 457 D CA 0.811 54.702 54.000 -0.182 0.000 0.884 457 D CB -1.439 39.289 40.800 -0.120 0.000 1.001 457 D HN 0.458 nan 8.370 nan 0.000 0.506 458 N N -0.598 117.988 118.700 -0.191 0.000 2.430 458 N HA 0.374 5.126 4.740 0.020 0.000 0.186 458 N C 0.957 176.341 175.510 -0.211 0.000 1.032 458 N CA 1.789 54.741 53.050 -0.164 0.000 0.893 458 N CB -0.483 37.938 38.487 -0.109 0.000 0.957 458 N HN 1.320 nan 8.380 nan 0.000 0.442 459 V N -3.779 115.963 119.914 -0.288 0.000 3.181 459 V HA 0.935 5.067 4.120 0.020 0.000 0.308 459 V C -0.159 175.775 176.094 -0.266 0.000 1.214 459 V CA -0.696 61.447 62.300 -0.263 0.000 1.053 459 V CB 1.545 33.180 31.823 -0.313 0.000 1.069 459 V HN 0.743 nan 8.190 nan 0.000 0.441 460 R N 3.016 123.391 120.500 -0.209 0.000 2.476 460 R HA 0.819 5.171 4.340 0.020 0.000 0.305 460 R C -1.990 174.202 176.300 -0.179 0.000 0.965 460 R CA -0.810 55.170 56.100 -0.201 0.000 0.867 460 R CB 0.633 30.854 30.300 -0.132 0.000 1.176 460 R HN 0.912 nan 8.270 nan 0.000 0.447 461 P HA -0.098 nan 4.420 nan 0.000 0.214 461 P C 1.415 178.705 177.300 -0.018 0.000 1.206 461 P CA 1.389 64.408 63.100 -0.134 0.000 0.715 461 P CB -0.281 31.279 31.700 -0.233 0.000 0.633 462 G N -0.376 108.427 108.800 0.005 0.000 2.999 462 G HA2 -0.507 3.465 3.960 0.020 0.000 0.335 462 G HA3 -0.507 3.465 3.960 0.020 0.000 0.335 462 G C 1.620 176.533 174.900 0.022 0.000 1.346 462 G CA 4.045 49.153 45.100 0.014 0.000 1.351 462 G HN 0.913 nan 8.290 nan 0.000 0.902 463 H N -0.186 118.885 119.070 0.001 0.000 2.289 463 H HA 0.041 4.608 4.556 0.020 0.000 0.294 463 H C 2.812 178.150 175.328 0.017 0.000 1.095 463 H CA 2.730 58.780 56.048 0.003 0.000 1.256 463 H CB -0.586 29.167 29.762 -0.014 0.000 1.359 463 H HN 0.889 nan 8.280 nan 0.000 0.487 464 L N 0.712 121.949 121.223 0.022 0.000 1.976 464 L HA -0.051 4.301 4.340 0.020 0.000 0.209 464 L C 2.638 179.551 176.870 0.072 0.000 1.071 464 L CA 2.319 57.183 54.840 0.041 0.000 0.746 464 L CB -0.747 41.347 42.059 0.058 0.000 0.890 464 L HN 0.666 nan 8.230 nan 0.000 0.432 465 I N -0.830 119.808 120.570 0.113 0.000 2.800 465 I HA -0.257 3.925 4.170 0.020 0.000 0.266 465 I C 2.171 178.353 176.117 0.108 0.000 1.249 465 I CA 1.594 62.956 61.300 0.103 0.000 1.458 465 I CB -0.399 37.672 38.000 0.118 0.000 1.093 465 I HN 0.367 nan 8.210 nan 0.000 0.466 466 K N 0.664 121.113 120.400 0.083 0.000 2.214 466 K HA -0.027 4.305 4.320 0.020 0.000 0.201 466 K C 1.903 178.537 176.600 0.056 0.000 1.049 466 K CA 0.803 57.136 56.287 0.077 0.000 0.978 466 K CB -0.779 31.749 32.500 0.046 0.000 0.842 466 K HN 0.614 nan 8.250 nan 0.000 0.474 467 E N -0.040 120.182 120.200 0.036 0.000 2.338 467 E HA -0.102 4.260 4.350 0.020 0.000 0.197 467 E C 1.815 178.422 176.600 0.012 0.000 1.007 467 E CA 0.792 57.201 56.400 0.015 0.000 0.849 467 E CB -0.034 29.669 29.700 0.005 0.000 0.774 467 E HN 0.329 nan 8.360 nan 0.000 0.506 468 L N 0.148 121.396 121.223 0.041 0.000 2.068 468 L HA -0.049 4.303 4.340 0.020 0.000 0.204 468 L C 2.419 179.283 176.870 -0.009 0.000 1.076 468 L CA 1.683 56.547 54.840 0.040 0.000 0.753 468 L CB -0.611 41.519 42.059 0.118 0.000 0.910 468 L HN 0.068 nan 8.230 nan 0.000 0.439 469 S N -0.609 115.107 115.700 0.026 0.000 2.382 469 S HA -0.211 4.271 4.470 0.020 0.000 0.228 469 S C 2.230 176.773 174.600 -0.095 0.000 1.027 469 S CA 1.658 59.788 58.200 -0.117 0.000 0.991 469 S CB -0.217 63.019 63.200 0.059 0.000 0.823 469 S HN 0.522 nan 8.310 nan 0.000 0.469 470 K N 1.077 121.454 120.400 -0.038 0.000 1.963 470 K HA 0.013 4.344 4.320 0.020 0.000 0.216 470 K C 2.151 178.722 176.600 -0.048 0.000 1.045 470 K CA 1.890 58.156 56.287 -0.035 0.000 0.954 470 K CB -1.722 30.768 32.500 -0.017 0.000 0.732 470 K HN 0.313 nan 8.250 nan 0.000 0.442 471 V N 1.706 121.595 119.914 -0.042 0.000 2.363 471 V HA -0.326 3.806 4.120 0.020 0.000 0.254 471 V C 2.980 179.038 176.094 -0.059 0.000 1.074 471 V CA 2.543 64.817 62.300 -0.043 0.000 1.069 471 V CB -1.406 30.393 31.823 -0.039 0.000 0.659 471 V HN 0.667 nan 8.190 nan 0.000 0.455 472 I N 0.415 120.932 120.570 -0.087 0.000 2.142 472 I HA -0.167 4.014 4.170 0.020 0.000 0.240 472 I C 2.900 178.962 176.117 -0.091 0.000 1.078 472 I CA 3.046 64.281 61.300 -0.108 0.000 1.343 472 I CB -1.732 36.157 38.000 -0.184 0.000 1.046 472 I HN 0.431 nan 8.210 nan 0.000 0.405 473 R N 0.541 120.985 120.500 -0.093 0.000 2.120 473 R HA 0.154 4.506 4.340 0.020 0.000 0.234 473 R C 2.557 178.829 176.300 -0.047 0.000 1.123 473 R CA 2.374 58.433 56.100 -0.069 0.000 0.975 473 R CB -1.719 28.544 30.300 -0.062 0.000 0.866 473 R HN 1.281 nan 8.270 nan 0.000 0.446 474 A N 0.950 123.744 122.820 -0.043 0.000 1.825 474 A HA 0.218 4.549 4.320 0.020 0.000 0.214 474 A C 2.809 180.375 177.584 -0.029 0.000 1.206 474 A CA 2.498 54.517 52.037 -0.031 0.000 0.609 474 A CB -1.131 17.852 19.000 -0.028 0.000 0.851 474 A HN 1.192 nan 8.150 nan 0.000 0.445 475 I N -0.206 120.345 120.570 -0.032 0.000 2.300 475 I HA -0.066 4.116 4.170 0.020 0.000 0.252 475 I C 2.586 178.687 176.117 -0.027 0.000 1.119 475 I CA 3.146 64.429 61.300 -0.027 0.000 1.384 475 I CB -2.281 35.700 38.000 -0.031 0.000 1.062 475 I HN 0.704 nan 8.210 nan 0.000 0.426 476 E N 0.520 120.700 120.200 -0.035 0.000 2.051 476 E HA -0.178 4.184 4.350 0.020 0.000 0.192 476 E C 2.198 178.783 176.600 -0.024 0.000 0.991 476 E CA 2.575 58.956 56.400 -0.032 0.000 0.799 476 E CB -1.306 28.369 29.700 -0.041 0.000 0.748 476 E HN 1.096 nan 8.360 nan 0.000 0.449 477 E N 0.697 120.883 120.200 -0.023 0.000 2.107 477 E HA -0.112 4.250 4.350 0.020 0.000 0.191 477 E C 1.995 178.586 176.600 -0.015 0.000 0.982 477 E CA 1.165 57.554 56.400 -0.018 0.000 0.809 477 E CB -0.400 29.289 29.700 -0.018 0.000 0.756 477 E HN 0.576 nan 8.360 nan 0.000 0.459 478 E N 0.893 121.084 120.200 -0.016 0.000 2.051 478 E HA -0.134 4.227 4.350 0.020 0.000 0.192 478 E C 1.456 178.050 176.600 -0.011 0.000 0.991 478 E CA 1.024 57.416 56.400 -0.013 0.000 0.799 478 E CB -0.718 28.974 29.700 -0.013 0.000 0.748 478 E HN 0.625 nan 8.360 nan 0.000 0.449 479 N N 0.000 118.694 118.700 -0.011 0.000 1.763 479 N HA 0.000 4.752 4.740 0.020 0.000 0.220 479 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 479 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 479 N HN 0.000 nan 8.380 nan 0.000 0.667