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 1ldn_1_C DATA FIRST_RESID 15 DATA SEQUENCE MKNNGGARVV VIGAGFVGAS YVFALMNQGI ADEIVLIDAN ESKAIGDAMD DATA SEQUENCE FNHGKVFAPK PVDIWHGDYD DCRDADLVVI CAGANQKPGE TRLDLVDKNI DATA SEQUENCE AIFRSIVESV MASGFQGLFL VATNPVDILT YATWKFSGLP HERVIGSGTI DATA SEQUENCE LDTARFRFLL GEYFSVAPQN VHAYIIGEHG DTELPVWSQA YIGVMPIRKL DATA SEQUENCE VESKGEEAQK DLERIFVNVR DAAYQIIEKK GATYYGIAMG LARVTRAILH DATA SEQUENCE NENAILTVSA YLDGLYGERD VYIGVPAVIN RNGIREVIEI ELNDDEKNRF DATA SEQUENCE HHSAATLKSV LARAFT 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.349 176.300 0.081 0.000 1.140 15 M CA 0.000 55.332 55.300 0.053 0.000 0.988 15 M CB 0.000 32.629 32.600 0.048 0.000 1.302 16 K N 0.614 121.062 120.400 0.080 0.000 2.418 16 K HA 0.191 4.510 4.320 -0.002 0.000 0.195 16 K C 0.584 177.267 176.600 0.139 0.000 1.035 16 K CA 0.685 57.044 56.287 0.121 0.000 1.003 16 K CB 0.014 32.569 32.500 0.092 0.000 0.793 16 K HN 0.464 nan 8.250 nan 0.000 0.494 17 N N 1.771 120.517 118.700 0.077 0.000 3.040 17 N HA 0.028 4.766 4.740 -0.002 0.000 0.305 17 N C -1.201 174.332 175.510 0.038 0.000 1.611 17 N CA -0.025 53.042 53.050 0.028 0.000 1.049 17 N CB -0.183 38.305 38.487 0.002 0.000 1.342 17 N HN -0.000 nan 8.380 nan 0.000 0.497 18 N N 0.223 118.975 118.700 0.087 0.000 2.696 18 N HA -0.184 4.555 4.740 -0.002 0.000 0.256 18 N C 0.537 176.085 175.510 0.063 0.000 1.031 18 N CA 1.147 54.249 53.050 0.088 0.000 0.730 18 N CB -1.329 37.179 38.487 0.035 0.000 0.894 18 N HN 0.632 nan 8.380 nan 0.000 0.544 19 G N -2.977 105.863 108.800 0.067 0.000 3.894 19 G HA2 0.389 4.348 3.960 -0.002 0.000 0.179 19 G HA3 0.389 4.348 3.960 -0.002 0.000 0.179 19 G C 0.549 175.477 174.900 0.047 0.000 1.083 19 G CA 0.171 45.299 45.100 0.046 0.000 0.841 19 G HN 0.658 nan 8.290 nan 0.000 0.598 20 G N 0.379 109.214 108.800 0.060 0.000 2.509 20 G HA2 0.612 4.571 3.960 -0.002 0.000 0.269 20 G HA3 0.612 4.571 3.960 -0.002 0.000 0.269 20 G C 0.208 175.135 174.900 0.046 0.000 1.416 20 G CA 0.199 45.330 45.100 0.052 0.000 1.052 20 G HN 0.899 nan 8.290 nan 0.000 0.542 21 A N -0.360 122.482 122.820 0.037 0.000 2.320 21 A HA 0.618 4.937 4.320 -0.002 0.000 0.287 21 A C 0.431 178.020 177.584 0.007 0.000 1.181 21 A CA -0.380 51.671 52.037 0.024 0.000 0.831 21 A CB 0.301 19.315 19.000 0.023 0.000 1.102 21 A HN 0.582 nan 8.150 nan 0.000 0.513 22 R N 2.713 123.215 120.500 0.004 0.000 2.494 22 R HA 0.609 4.948 4.340 -0.002 0.000 0.305 22 R C -1.863 174.400 176.300 -0.061 0.000 0.959 22 R CA -0.363 55.716 56.100 -0.034 0.000 0.864 22 R CB 1.543 31.842 30.300 -0.001 0.000 1.159 22 R HN 0.461 nan 8.270 nan 0.000 0.446 23 V N 5.155 124.998 119.914 -0.119 0.000 2.409 23 V HA 0.335 4.454 4.120 -0.002 0.000 0.291 23 V C -0.338 175.655 176.094 -0.169 0.000 1.020 23 V CA -0.775 61.465 62.300 -0.100 0.000 0.848 23 V CB 1.840 33.632 31.823 -0.052 0.000 0.990 23 V HN 0.514 nan 8.190 nan 0.000 0.430 24 V N 5.811 125.618 119.914 -0.179 0.000 2.427 24 V HA 0.456 4.575 4.120 -0.002 0.000 0.286 24 V C -0.141 175.847 176.094 -0.176 0.000 1.034 24 V CA -0.500 61.657 62.300 -0.238 0.000 0.893 24 V CB 1.918 33.567 31.823 -0.290 0.000 0.982 24 V HN 0.606 nan 8.190 nan 0.000 0.452 25 V N 6.593 126.415 119.914 -0.154 0.000 2.350 25 V HA 0.457 4.576 4.120 -0.002 0.000 0.285 25 V C -0.129 175.901 176.094 -0.107 0.000 1.014 25 V CA -0.337 61.917 62.300 -0.076 0.000 0.831 25 V CB 1.463 33.301 31.823 0.026 0.000 1.000 25 V HN 0.681 nan 8.190 nan 0.000 0.433 26 I N 4.763 125.268 120.570 -0.108 0.000 2.307 26 I HA 0.657 4.826 4.170 -0.002 0.000 0.287 26 I C 0.808 176.891 176.117 -0.057 0.000 1.054 26 I CA -0.045 61.191 61.300 -0.106 0.000 1.218 26 I CB 0.986 38.916 38.000 -0.118 0.000 1.398 26 I HN 0.866 nan 8.210 nan 0.000 0.475 27 G N 4.654 113.431 108.800 -0.038 0.000 3.017 27 G HA2 0.073 4.032 3.960 -0.002 0.000 0.680 27 G HA3 0.073 4.032 3.960 -0.002 0.000 0.680 27 G C -0.192 174.706 174.900 -0.004 0.000 1.179 27 G CA -0.396 44.695 45.100 -0.016 0.000 1.142 27 G HN 0.867 nan 8.290 nan 0.000 0.489 28 A N 1.639 124.450 122.820 -0.015 0.000 3.258 28 A HA 0.761 5.080 4.320 -0.002 0.000 0.275 28 A C 1.407 178.950 177.584 -0.067 0.000 1.452 28 A CA 1.116 53.153 52.037 -0.001 0.000 1.120 28 A CB -0.247 18.761 19.000 0.013 0.000 1.107 28 A HN 1.906 nan 8.150 nan 0.000 0.651 29 G N -0.682 108.074 108.800 -0.075 0.000 2.714 29 G HA2 0.432 4.391 3.960 -0.002 0.000 0.197 29 G HA3 0.432 4.391 3.960 -0.002 0.000 0.197 29 G C 0.595 175.358 174.900 -0.228 0.000 1.449 29 G CA -0.335 44.644 45.100 -0.202 0.000 1.065 29 G HN 0.180 nan 8.290 nan 0.000 0.575 30 F N -0.437 119.391 119.950 -0.203 0.000 2.051 30 F HA -0.066 4.460 4.527 -0.002 0.000 0.296 30 F C 3.030 178.722 175.800 -0.180 0.000 1.122 30 F CA 1.146 58.883 58.000 -0.439 0.000 1.201 30 F CB -0.926 37.613 39.000 -0.768 0.000 0.978 30 F HN 0.001 nan 8.300 nan 0.000 0.472 31 V N 0.094 120.125 119.914 0.196 0.000 2.287 31 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 31 V C 2.641 178.849 176.094 0.190 0.000 1.053 31 V CA 2.099 64.522 62.300 0.205 0.000 1.027 31 V CB -1.601 30.312 31.823 0.151 0.000 0.646 31 V HN 0.506 nan 8.190 nan 0.000 0.447 32 G N -0.523 108.358 108.800 0.135 0.000 2.480 32 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 32 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 32 G C 1.759 176.790 174.900 0.218 0.000 1.200 32 G CA 1.140 46.328 45.100 0.147 0.000 0.782 32 G HN 0.633 nan 8.290 nan 0.000 0.554 33 A N 0.338 123.260 122.820 0.171 0.000 1.930 33 A HA 0.096 4.415 4.320 -0.002 0.000 0.217 33 A C 2.683 180.469 177.584 0.337 0.000 1.175 33 A CA 2.147 54.339 52.037 0.258 0.000 0.627 33 A CB -0.437 18.666 19.000 0.170 0.000 0.815 33 A HN 0.316 nan 8.150 nan 0.000 0.443 34 S N -1.562 114.327 115.700 0.315 0.000 2.383 34 S HA -0.127 4.342 4.470 -0.002 0.000 0.227 34 S C 1.805 176.637 174.600 0.386 0.000 1.026 34 S CA 1.305 59.761 58.200 0.427 0.000 0.981 34 S CB -0.513 62.967 63.200 0.466 0.000 0.818 34 S HN 0.761 nan 8.310 nan 0.000 0.472 35 Y N 2.343 122.756 120.300 0.188 0.000 2.242 35 Y HA -0.071 4.478 4.550 -0.002 0.000 0.291 35 Y C 2.045 177.962 175.900 0.029 0.000 1.137 35 Y CA 0.844 59.005 58.100 0.103 0.000 1.181 35 Y CB -0.532 37.967 38.460 0.065 0.000 0.989 35 Y HN 0.013 nan 8.280 nan 0.000 0.527 36 V N 0.001 119.803 119.914 -0.187 0.000 2.307 36 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 36 V C 2.184 178.040 176.094 -0.397 0.000 1.045 36 V CA 1.986 64.001 62.300 -0.474 0.000 1.024 36 V CB -1.050 30.432 31.823 -0.568 0.000 0.651 36 V HN 0.473 nan 8.190 nan 0.000 0.449 37 F N 1.409 121.191 119.950 -0.279 0.000 2.192 37 F HA -0.231 4.296 4.527 -0.001 0.000 0.301 37 F C 2.183 177.939 175.800 -0.074 0.000 1.079 37 F CA 1.187 59.161 58.000 -0.043 0.000 1.303 37 F CB -0.624 38.547 39.000 0.285 0.000 1.024 37 F HN 0.093 nan 8.300 nan 0.000 0.494 38 A N 0.373 123.149 122.820 -0.073 0.000 1.841 38 A HA -0.119 4.200 4.320 -0.002 0.000 0.214 38 A C 2.323 179.767 177.584 -0.233 0.000 1.195 38 A CA 1.632 53.580 52.037 -0.147 0.000 0.611 38 A CB -1.199 17.770 19.000 -0.051 0.000 0.835 38 A HN 0.397 nan 8.150 nan 0.000 0.443 39 L N -1.094 119.922 121.223 -0.344 0.000 2.021 39 L HA -0.306 4.033 4.340 -0.002 0.000 0.215 39 L C 2.880 179.612 176.870 -0.229 0.000 1.074 39 L CA 2.211 56.864 54.840 -0.312 0.000 0.760 39 L CB -0.517 41.270 42.059 -0.454 0.000 0.889 39 L HN 0.574 nan 8.230 nan 0.000 0.433 40 M N -0.358 119.088 119.600 -0.256 0.000 2.117 40 M HA -0.199 4.280 4.480 -0.002 0.000 0.262 40 M C 1.860 178.056 176.300 -0.174 0.000 1.065 40 M CA 1.774 56.959 55.300 -0.192 0.000 1.114 40 M CB -0.190 32.301 32.600 -0.181 0.000 1.361 40 M HN 0.311 nan 8.290 nan 0.000 0.408 41 N N 0.028 118.575 118.700 -0.255 0.000 2.512 41 N HA -0.099 4.640 4.740 -0.002 0.000 0.183 41 N C 1.129 176.557 175.510 -0.137 0.000 1.073 41 N CA 0.899 53.813 53.050 -0.227 0.000 0.911 41 N CB 0.008 38.292 38.487 -0.337 0.000 0.964 41 N HN 0.629 nan 8.380 nan 0.000 0.447 42 Q N -0.429 119.296 119.800 -0.125 0.000 2.352 42 Q HA 0.148 4.487 4.340 -0.002 0.000 0.212 42 Q C 0.289 176.261 176.000 -0.046 0.000 0.888 42 Q CA -0.078 55.681 55.803 -0.073 0.000 0.934 42 Q CB 0.764 29.462 28.738 -0.066 0.000 1.093 42 Q HN 0.246 nan 8.270 nan 0.000 0.523 43 G N 2.035 110.799 108.800 -0.061 0.000 2.359 43 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.298 43 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.298 43 G C 0.394 175.287 174.900 -0.012 0.000 1.030 43 G CA 0.272 45.352 45.100 -0.033 0.000 1.149 43 G HN 0.387 nan 8.290 nan 0.000 0.512 44 I N -0.523 120.024 120.570 -0.039 0.000 2.927 44 I HA 0.335 4.503 4.170 -0.002 0.000 0.268 44 I C 1.652 177.759 176.117 -0.017 0.000 1.153 44 I CA 1.091 62.383 61.300 -0.014 0.000 1.459 44 I CB 0.030 37.995 38.000 -0.058 0.000 1.149 44 I HN 0.529 nan 8.210 nan 0.000 0.443 45 A N 0.393 123.181 122.820 -0.054 0.000 2.386 45 A HA 0.380 4.699 4.320 -0.002 0.000 0.308 45 A C -0.077 177.491 177.584 -0.027 0.000 1.128 45 A CA -0.528 51.485 52.037 -0.041 0.000 0.789 45 A CB 1.046 20.001 19.000 -0.075 0.000 1.325 45 A HN 0.055 nan 8.150 nan 0.000 0.437 46 D N 0.081 120.479 120.400 -0.003 0.000 2.183 46 D HA 0.055 4.693 4.640 -0.002 0.000 0.205 46 D C -0.195 176.125 176.300 0.032 0.000 0.962 46 D CA 1.252 55.265 54.000 0.022 0.000 0.849 46 D CB 0.409 41.234 40.800 0.042 0.000 0.978 46 D HN 0.698 nan 8.370 nan 0.000 0.488 47 E N 0.154 120.352 120.200 -0.004 0.000 2.275 47 E HA 0.534 4.883 4.350 -0.002 0.000 0.270 47 E C -0.699 175.759 176.600 -0.237 0.000 0.882 47 E CA -0.357 56.014 56.400 -0.049 0.000 0.758 47 E CB 2.923 32.667 29.700 0.073 0.000 1.195 47 E HN -0.077 nan 8.360 nan 0.000 0.419 48 I N 2.861 123.209 120.570 -0.370 0.000 2.448 48 I HA 0.258 4.427 4.170 -0.002 0.000 0.281 48 I C -0.814 174.911 176.117 -0.654 0.000 1.027 48 I CA -0.952 60.097 61.300 -0.417 0.000 1.111 48 I CB 1.511 39.325 38.000 -0.311 0.000 1.236 48 I HN 0.208 nan 8.210 nan 0.000 0.452 49 V N 7.271 126.758 119.914 -0.713 0.000 2.439 49 V HA 0.425 4.544 4.120 -0.002 0.000 0.282 49 V C -0.007 175.840 176.094 -0.411 0.000 1.039 49 V CA -0.493 61.324 62.300 -0.805 0.000 0.913 49 V CB 1.546 32.905 31.823 -0.773 0.000 0.983 49 V HN 0.457 nan 8.190 nan 0.000 0.460 50 L N 6.500 127.552 121.223 -0.285 0.000 2.319 50 L HA 0.629 4.968 4.340 -0.002 0.000 0.281 50 L C -0.653 176.186 176.870 -0.050 0.000 1.005 50 L CA -0.243 54.530 54.840 -0.112 0.000 0.828 50 L CB 1.297 43.357 42.059 0.000 0.000 1.227 50 L HN 0.529 nan 8.230 nan 0.000 0.415 51 I N 0.903 121.403 120.570 -0.116 0.000 2.389 51 I HA 0.537 4.706 4.170 -0.002 0.000 0.288 51 I C -0.919 175.159 176.117 -0.066 0.000 0.999 51 I CA -0.384 60.841 61.300 -0.125 0.000 1.129 51 I CB 1.740 39.521 38.000 -0.365 0.000 1.288 51 I HN 0.474 nan 8.210 nan 0.000 0.444 52 D N 3.792 124.193 120.400 0.001 0.000 2.738 52 D HA 0.592 5.231 4.640 -0.002 0.000 0.237 52 D C 0.651 176.955 176.300 0.007 0.000 1.123 52 D CA -0.521 53.473 54.000 -0.010 0.000 0.856 52 D CB 2.395 43.180 40.800 -0.025 0.000 1.552 52 D HN 0.590 nan 8.370 nan 0.000 0.480 53 A N 3.504 126.329 122.820 0.009 0.000 2.178 53 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 53 A C 0.823 178.409 177.584 0.004 0.000 1.157 53 A CA 0.663 52.714 52.037 0.023 0.000 0.689 53 A CB -0.699 18.317 19.000 0.027 0.000 0.787 53 A HN 0.619 nan 8.150 nan 0.000 0.465 54 N N -0.008 118.679 118.700 -0.022 0.000 2.558 54 N HA 0.141 4.880 4.740 -0.002 0.000 0.242 54 N C 0.613 176.072 175.510 -0.085 0.000 0.979 54 N CA -0.462 52.559 53.050 -0.049 0.000 0.931 54 N CB 0.546 38.995 38.487 -0.063 0.000 1.122 54 N HN 0.149 nan 8.380 nan 0.000 0.508 55 E N 1.417 121.564 120.200 -0.088 0.000 2.002 55 E HA -0.199 4.150 4.350 -0.002 0.000 0.205 55 E C 1.428 177.896 176.600 -0.220 0.000 1.020 55 E CA 1.345 57.643 56.400 -0.170 0.000 0.856 55 E CB -0.546 29.097 29.700 -0.095 0.000 0.788 55 E HN 0.602 nan 8.360 nan 0.000 0.477 56 S N 1.231 116.844 115.700 -0.144 0.000 2.422 56 S HA -0.319 4.150 4.470 -0.002 0.000 0.248 56 S C 1.864 176.374 174.600 -0.150 0.000 1.069 56 S CA 2.362 60.484 58.200 -0.130 0.000 1.214 56 S CB -0.537 62.609 63.200 -0.090 0.000 1.122 56 S HN 0.212 nan 8.310 nan 0.000 0.432 57 K N 1.857 122.174 120.400 -0.138 0.000 2.001 57 K HA -0.186 4.132 4.320 -0.002 0.000 0.223 57 K C 2.097 178.608 176.600 -0.149 0.000 1.055 57 K CA 2.059 58.260 56.287 -0.143 0.000 0.965 57 K CB -1.117 31.302 32.500 -0.135 0.000 0.730 57 K HN 0.286 nan 8.250 nan 0.000 0.449 58 A N 0.151 122.878 122.820 -0.156 0.000 1.958 58 A HA -0.186 4.133 4.320 -0.002 0.000 0.221 58 A C 2.381 179.871 177.584 -0.156 0.000 1.178 58 A CA 2.135 54.094 52.037 -0.131 0.000 0.642 58 A CB -0.755 18.168 19.000 -0.129 0.000 0.816 58 A HN 0.447 nan 8.150 nan 0.000 0.453 59 I N -0.863 119.554 120.570 -0.255 0.000 2.193 59 I HA -0.115 4.054 4.170 -0.002 0.000 0.240 59 I C 2.777 178.820 176.117 -0.125 0.000 1.084 59 I CA 1.033 62.224 61.300 -0.183 0.000 1.365 59 I CB -0.719 37.156 38.000 -0.208 0.000 1.064 59 I HN 0.374 nan 8.210 nan 0.000 0.410 60 G N 0.561 109.277 108.800 -0.139 0.000 2.556 60 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.220 60 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.220 60 G C 1.261 176.041 174.900 -0.201 0.000 1.156 60 G CA 1.606 46.617 45.100 -0.148 0.000 0.766 60 G HN 0.313 nan 8.290 nan 0.000 0.583 61 D N 0.554 120.833 120.400 -0.202 0.000 2.183 61 D HA 0.115 4.754 4.640 -0.002 0.000 0.205 61 D C 2.842 179.023 176.300 -0.198 0.000 0.962 61 D CA 0.958 54.769 54.000 -0.316 0.000 0.849 61 D CB -0.537 40.131 40.800 -0.220 0.000 0.978 61 D HN 0.302 nan 8.370 nan 0.000 0.488 62 A N 1.088 123.920 122.820 0.019 0.000 1.917 62 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 62 A C 2.241 179.836 177.584 0.018 0.000 1.182 62 A CA 1.348 53.478 52.037 0.156 0.000 0.633 62 A CB -0.555 18.547 19.000 0.170 0.000 0.819 62 A HN 0.135 nan 8.150 nan 0.000 0.448 63 M N -1.086 118.437 119.600 -0.129 0.000 2.126 63 M HA -0.205 4.274 4.480 -0.002 0.000 0.259 63 M C 2.080 177.986 176.300 -0.657 0.000 1.073 63 M CA 2.286 57.386 55.300 -0.334 0.000 1.103 63 M CB -0.653 31.791 32.600 -0.260 0.000 1.284 63 M HN 0.426 nan 8.290 nan 0.000 0.420 64 D N -0.149 119.934 120.400 -0.529 0.000 2.190 64 D HA -0.168 4.470 4.640 -0.002 0.000 0.200 64 D C 1.652 177.734 176.300 -0.363 0.000 0.992 64 D CA 1.429 55.147 54.000 -0.471 0.000 0.854 64 D CB -0.055 40.469 40.800 -0.459 0.000 0.936 64 D HN 0.179 nan 8.370 nan 0.000 0.462 65 F N 0.864 120.755 119.950 -0.099 0.000 2.075 65 F HA -0.103 4.423 4.527 -0.002 0.000 0.297 65 F C 2.418 178.227 175.800 0.016 0.000 1.113 65 F CA 0.925 58.932 58.000 0.011 0.000 1.218 65 F CB -1.017 37.999 39.000 0.025 0.000 0.984 65 F HN -0.015 nan 8.300 nan 0.000 0.472 66 N N -0.174 118.607 118.700 0.134 0.000 2.094 66 N HA -0.215 4.524 4.740 -0.002 0.000 0.191 66 N C 1.635 177.235 175.510 0.151 0.000 1.023 66 N CA 1.654 54.766 53.050 0.103 0.000 0.857 66 N CB -0.885 37.638 38.487 0.060 0.000 1.013 66 N HN 0.501 nan 8.380 nan 0.000 0.426 67 H N -1.591 117.506 119.070 0.046 0.000 2.545 67 H HA 0.055 4.610 4.556 -0.002 0.000 0.282 67 H C 1.663 176.991 175.328 -0.001 0.000 1.020 67 H CA 0.523 56.575 56.048 0.007 0.000 1.243 67 H CB 0.179 29.947 29.762 0.010 0.000 1.377 67 H HN 0.275 nan 8.280 nan 0.000 0.581 68 G N 0.835 109.738 108.800 0.171 0.000 2.781 68 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.208 68 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.208 68 G C 1.447 176.398 174.900 0.084 0.000 1.099 68 G CA -0.254 44.946 45.100 0.167 0.000 0.776 68 G HN 0.316 nan 8.290 nan 0.000 0.532 69 K N 1.473 121.920 120.400 0.079 0.000 2.362 69 K HA -0.096 4.223 4.320 -0.002 0.000 0.202 69 K C 2.167 178.743 176.600 -0.039 0.000 1.045 69 K CA 1.557 57.872 56.287 0.047 0.000 0.936 69 K CB -0.714 31.820 32.500 0.057 0.000 0.747 69 K HN 0.310 nan 8.250 nan 0.000 0.467 70 V N -1.349 118.447 119.914 -0.196 0.000 2.469 70 V HA -0.193 3.926 4.120 -0.002 0.000 0.251 70 V C 1.665 177.629 176.094 -0.217 0.000 1.064 70 V CA 1.253 63.368 62.300 -0.308 0.000 1.066 70 V CB -1.011 30.499 31.823 -0.522 0.000 0.667 70 V HN 0.133 nan 8.190 nan 0.000 0.461 71 F N 1.502 121.485 119.950 0.056 0.000 2.789 71 F HA 0.640 5.166 4.527 -0.002 0.000 0.300 71 F C 1.678 177.495 175.800 0.027 0.000 1.132 71 F CA -0.703 57.322 58.000 0.042 0.000 1.404 71 F CB -1.094 37.937 39.000 0.051 0.000 1.114 71 F HN 0.157 nan 8.300 nan 0.000 0.584 72 A N 2.489 125.396 122.820 0.145 0.000 2.498 72 A HA 0.193 4.512 4.320 -0.002 0.000 0.239 72 A C -0.843 176.776 177.584 0.058 0.000 1.068 72 A CA -0.828 51.255 52.037 0.077 0.000 0.766 72 A CB -0.226 18.799 19.000 0.042 0.000 1.003 72 A HN 0.092 nan 8.150 nan 0.000 0.497 73 P HA -0.029 nan 4.420 nan 0.000 0.226 73 P C -0.156 177.154 177.300 0.016 0.000 1.153 73 P CA 1.248 64.361 63.100 0.022 0.000 0.777 73 P CB 0.179 31.880 31.700 0.002 0.000 0.794 74 K N 0.269 120.676 120.400 0.010 0.000 2.535 74 K HA 0.347 4.666 4.320 -0.002 0.000 0.251 74 K C -2.896 173.710 176.600 0.010 0.000 0.942 74 K CA -2.268 54.024 56.287 0.009 0.000 0.798 74 K CB 2.196 34.698 32.500 0.003 0.000 1.267 74 K HN -0.179 nan 8.250 nan 0.000 0.434 75 P HA -0.038 nan 4.420 nan 0.000 0.262 75 P C -0.821 176.491 177.300 0.019 0.000 1.182 75 P CA -0.144 62.968 63.100 0.019 0.000 0.761 75 P CB 0.739 32.451 31.700 0.021 0.000 0.795 76 V N 2.540 122.468 119.914 0.024 0.000 2.777 76 V HA 0.308 4.427 4.120 -0.002 0.000 0.306 76 V C -1.380 174.748 176.094 0.056 0.000 1.112 76 V CA -0.735 61.577 62.300 0.020 0.000 0.917 76 V CB 2.433 34.244 31.823 -0.020 0.000 1.018 76 V HN 0.343 nan 8.190 nan 0.000 0.426 77 D N 5.178 125.636 120.400 0.096 0.000 2.359 77 D HA 0.598 5.237 4.640 -0.002 0.000 0.230 77 D C -0.590 175.840 176.300 0.216 0.000 1.118 77 D CA 0.102 54.224 54.000 0.203 0.000 0.844 77 D CB 0.995 41.978 40.800 0.305 0.000 1.059 77 D HN 0.529 nan 8.370 nan 0.000 0.493 78 I N 4.334 125.027 120.570 0.204 0.000 2.404 78 I HA 0.589 4.758 4.170 -0.002 0.000 0.293 78 I C -0.846 175.449 176.117 0.296 0.000 0.992 78 I CA -0.625 60.742 61.300 0.111 0.000 1.149 78 I CB 0.865 38.905 38.000 0.067 0.000 1.315 78 I HN 0.439 nan 8.210 nan 0.000 0.446 79 W N 5.422 126.736 121.300 0.023 0.000 3.074 79 W HA 0.465 5.124 4.660 -0.002 0.000 0.332 79 W C -1.342 175.212 176.519 0.058 0.000 1.253 79 W CA -0.930 56.438 57.345 0.037 0.000 1.180 79 W CB 0.353 29.815 29.460 0.004 0.000 1.445 79 W HN 0.481 nan 8.180 nan 0.000 0.573 80 H N 1.433 120.656 119.070 0.256 0.000 2.761 80 H HA 0.506 5.060 4.556 -0.002 0.000 0.284 80 H C -0.040 175.417 175.328 0.215 0.000 1.105 80 H CA 0.321 56.439 56.048 0.116 0.000 1.352 80 H CB 0.384 30.195 29.762 0.082 0.000 1.423 80 H HN 0.799 nan 8.280 nan 0.000 0.464 81 G N 3.576 112.221 108.800 -0.258 0.000 2.890 81 G HA2 0.309 4.267 3.960 -0.002 0.000 0.189 81 G HA3 0.309 4.267 3.960 -0.002 0.000 0.189 81 G C -0.750 173.913 174.900 -0.395 0.000 1.342 81 G CA -0.207 44.773 45.100 -0.201 0.000 1.026 81 G HN 0.791 nan 8.290 nan 0.000 0.579 82 D N -3.460 116.804 120.400 -0.228 0.000 2.692 82 D HA 0.114 4.753 4.640 -0.002 0.000 0.303 82 D C -0.133 176.023 176.300 -0.239 0.000 1.278 82 D CA -0.739 53.117 54.000 -0.240 0.000 0.852 82 D CB 0.072 40.811 40.800 -0.101 0.000 1.375 82 D HN 0.230 nan 8.370 nan 0.000 0.453 83 Y N 0.380 120.662 120.300 -0.030 0.000 2.569 83 Y HA -0.039 4.510 4.550 -0.002 0.000 0.293 83 Y C 1.665 177.564 175.900 -0.002 0.000 1.144 83 Y CA 1.297 59.381 58.100 -0.027 0.000 1.321 83 Y CB -0.199 38.250 38.460 -0.019 0.000 0.982 83 Y HN 0.330 nan 8.280 nan 0.000 0.558 84 D N -0.340 120.136 120.400 0.127 0.000 2.234 84 D HA -0.138 4.501 4.640 -0.002 0.000 0.205 84 D C 1.388 177.746 176.300 0.097 0.000 0.962 84 D CA 0.840 54.903 54.000 0.105 0.000 0.855 84 D CB -0.105 40.741 40.800 0.077 0.000 0.951 84 D HN 0.393 nan 8.370 nan 0.000 0.500 85 D N 0.337 120.782 120.400 0.075 0.000 2.182 85 D HA -0.120 4.519 4.640 -0.002 0.000 0.201 85 D C 1.937 178.269 176.300 0.054 0.000 0.986 85 D CA 0.576 54.629 54.000 0.089 0.000 0.847 85 D CB -0.155 40.682 40.800 0.062 0.000 0.942 85 D HN 0.256 nan 8.370 nan 0.000 0.467 86 C N 0.268 119.587 119.300 0.033 0.000 2.456 86 C HA 0.053 4.512 4.460 -0.002 0.000 0.279 86 C C 2.502 177.614 174.990 0.205 0.000 1.427 86 C CA -0.444 58.588 59.018 0.025 0.000 1.778 86 C CB -0.937 26.753 27.740 -0.084 0.000 1.842 86 C HN 0.308 nan 8.230 nan 0.000 0.531 87 R N 1.303 121.909 120.500 0.178 0.000 2.105 87 R HA -0.126 4.212 4.340 -0.002 0.000 0.239 87 R C 0.891 177.282 176.300 0.152 0.000 1.135 87 R CA 1.515 57.721 56.100 0.175 0.000 0.967 87 R CB -0.118 30.250 30.300 0.112 0.000 0.861 87 R HN 0.450 nan 8.270 nan 0.000 0.442 88 D N -0.512 119.968 120.400 0.134 0.000 2.402 88 D HA 0.166 4.805 4.640 -0.002 0.000 0.216 88 D C -0.622 175.742 176.300 0.107 0.000 1.128 88 D CA 0.124 54.186 54.000 0.104 0.000 0.833 88 D CB 0.932 41.787 40.800 0.091 0.000 0.971 88 D HN 0.262 nan 8.370 nan 0.000 0.503 89 A N 0.403 123.308 122.820 0.143 0.000 2.340 89 A HA 0.226 4.545 4.320 -0.002 0.000 0.268 89 A C 0.592 178.274 177.584 0.164 0.000 1.100 89 A CA -0.201 51.901 52.037 0.109 0.000 0.803 89 A CB 0.676 19.693 19.000 0.029 0.000 1.043 89 A HN -0.143 nan 8.150 nan 0.000 0.488 90 D N -0.482 119.973 120.400 0.092 0.000 2.327 90 D HA 0.254 4.893 4.640 -0.002 0.000 0.205 90 D C -0.384 175.974 176.300 0.097 0.000 0.989 90 D CA 0.729 54.772 54.000 0.071 0.000 0.873 90 D CB 0.212 41.031 40.800 0.032 0.000 0.955 90 D HN 0.268 nan 8.370 nan 0.000 0.515 91 L N 0.332 121.604 121.223 0.080 0.000 2.464 91 L HA 0.430 4.769 4.340 -0.002 0.000 0.266 91 L C -1.673 175.134 176.870 -0.105 0.000 0.965 91 L CA -0.814 54.044 54.840 0.031 0.000 0.833 91 L CB 2.391 44.461 42.059 0.019 0.000 1.296 91 L HN -0.315 nan 8.230 nan 0.000 0.405 92 V N 5.058 124.827 119.914 -0.242 0.000 2.376 92 V HA 0.531 4.650 4.120 -0.002 0.000 0.287 92 V C -0.673 175.305 176.094 -0.193 0.000 1.015 92 V CA -0.693 61.348 62.300 -0.433 0.000 0.834 92 V CB 1.841 33.055 31.823 -1.014 0.000 1.001 92 V HN 0.444 nan 8.190 nan 0.000 0.428 93 V N 6.454 126.289 119.914 -0.132 0.000 2.370 93 V HA 0.522 4.641 4.120 -0.002 0.000 0.283 93 V C -0.104 175.941 176.094 -0.081 0.000 1.023 93 V CA -0.447 61.790 62.300 -0.105 0.000 0.857 93 V CB 1.664 33.347 31.823 -0.233 0.000 0.985 93 V HN 0.685 nan 8.190 nan 0.000 0.443 94 I N 4.098 124.660 120.570 -0.013 0.000 2.328 94 I HA 0.347 4.515 4.170 -0.002 0.000 0.287 94 I C -0.009 176.134 176.117 0.043 0.000 1.012 94 I CA -0.225 61.063 61.300 -0.020 0.000 1.195 94 I CB 1.182 39.115 38.000 -0.112 0.000 1.350 94 I HN 0.621 nan 8.210 nan 0.000 0.464 95 C N 4.594 123.904 119.300 0.016 0.000 2.849 95 C HA 0.611 5.070 4.460 -0.002 0.000 0.271 95 C C 1.095 176.130 174.990 0.074 0.000 1.519 95 C CA -0.599 58.450 59.018 0.050 0.000 1.783 95 C CB -1.095 26.653 27.740 0.013 0.000 2.869 95 C HN 0.793 nan 8.230 nan 0.000 0.527 96 A N 0.790 123.662 122.820 0.088 0.000 2.282 96 A HA 0.899 5.217 4.320 -0.002 0.000 0.319 96 A C 0.513 178.207 177.584 0.183 0.000 1.121 96 A CA 0.716 52.808 52.037 0.092 0.000 0.836 96 A CB 0.162 19.184 19.000 0.036 0.000 1.146 96 A HN 1.636 nan 8.150 nan 0.000 0.494 97 G N -1.144 107.735 108.800 0.132 0.000 2.566 97 G HA2 0.469 4.428 3.960 -0.002 0.000 0.599 97 G HA3 0.469 4.428 3.960 -0.002 0.000 0.599 97 G C 0.107 175.066 174.900 0.098 0.000 1.292 97 G CA -0.216 44.965 45.100 0.136 0.000 0.922 97 G HN 2.260 nan 8.290 nan 0.000 0.514 98 A N 0.202 123.072 122.820 0.083 0.000 2.511 98 A HA 0.545 4.864 4.320 -0.002 0.000 0.242 98 A C 0.602 178.225 177.584 0.064 0.000 1.069 98 A CA 0.830 52.906 52.037 0.064 0.000 0.763 98 A CB 0.339 19.369 19.000 0.050 0.000 1.001 98 A HN 1.465 nan 8.150 nan 0.000 0.498 99 N N 1.217 119.957 118.700 0.068 0.000 2.473 99 N HA 0.321 5.060 4.740 -0.002 0.000 0.291 99 N C -0.277 175.270 175.510 0.061 0.000 1.083 99 N CA -0.472 52.621 53.050 0.073 0.000 0.951 99 N CB 1.005 39.549 38.487 0.096 0.000 1.164 99 N HN 0.684 nan 8.380 nan 0.000 0.480 100 Q N 1.125 120.961 119.800 0.059 0.000 2.340 100 Q HA 0.329 4.668 4.340 -0.002 0.000 0.249 100 Q C -0.401 175.640 176.000 0.069 0.000 0.957 100 Q CA -0.086 55.756 55.803 0.064 0.000 0.882 100 Q CB 1.212 30.000 28.738 0.082 0.000 1.235 100 Q HN 0.358 nan 8.270 nan 0.000 0.439 101 K N 1.255 121.692 120.400 0.062 0.000 2.168 101 K HA 0.446 4.765 4.320 -0.002 0.000 0.239 101 K C -2.347 174.288 176.600 0.060 0.000 0.999 101 K CA -2.365 53.955 56.287 0.054 0.000 0.900 101 K CB 0.586 33.110 32.500 0.040 0.000 1.111 101 K HN 0.506 nan 8.250 nan 0.000 0.452 102 P HA -0.067 nan 4.420 nan 0.000 0.265 102 P C 0.473 177.781 177.300 0.013 0.000 1.193 102 P CA 0.807 63.930 63.100 0.038 0.000 0.765 102 P CB 0.746 32.462 31.700 0.027 0.000 0.823 103 G N 2.750 111.541 108.800 -0.016 0.000 2.527 103 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 103 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 103 G C 0.129 175.003 174.900 -0.045 0.000 1.177 103 G CA -0.140 44.930 45.100 -0.050 0.000 0.695 103 G HN 0.564 nan 8.290 nan 0.000 0.517 104 E N 1.530 121.738 120.200 0.013 0.000 2.392 104 E HA 0.502 4.850 4.350 -0.002 0.000 0.259 104 E C 0.821 177.484 176.600 0.106 0.000 1.108 104 E CA 0.587 57.008 56.400 0.035 0.000 0.916 104 E CB 0.792 30.519 29.700 0.045 0.000 0.989 104 E HN 0.541 nan 8.360 nan 0.000 0.432 105 T N -0.524 114.084 114.554 0.090 0.000 2.950 105 T HA 0.374 4.723 4.350 -0.002 0.000 0.288 105 T C 0.848 175.596 174.700 0.080 0.000 1.035 105 T CA -0.791 61.400 62.100 0.152 0.000 1.028 105 T CB 1.586 70.504 68.868 0.084 0.000 1.109 105 T HN 0.298 nan 8.240 nan 0.000 0.514 106 R N 0.312 120.843 120.500 0.052 0.000 2.122 106 R HA -0.018 4.321 4.340 -0.002 0.000 0.236 106 R C 2.282 178.570 176.300 -0.020 0.000 1.129 106 R CA 2.270 58.366 56.100 -0.008 0.000 0.925 106 R CB -1.523 28.746 30.300 -0.053 0.000 0.850 106 R HN 0.753 nan 8.270 nan 0.000 0.431 107 L N 0.662 121.865 121.223 -0.032 0.000 2.265 107 L HA -0.140 4.198 4.340 -0.002 0.000 0.215 107 L C 1.265 178.108 176.870 -0.044 0.000 1.117 107 L CA 1.065 55.873 54.840 -0.055 0.000 0.782 107 L CB -0.656 41.361 42.059 -0.069 0.000 0.914 107 L HN 0.191 nan 8.230 nan 0.000 0.441 108 D N 0.905 121.291 120.400 -0.022 0.000 2.354 108 D HA -0.127 4.512 4.640 -0.002 0.000 0.216 108 D C 2.148 178.436 176.300 -0.020 0.000 0.970 108 D CA 1.120 55.108 54.000 -0.019 0.000 0.905 108 D CB 0.045 40.841 40.800 -0.007 0.000 0.903 108 D HN 0.472 nan 8.370 nan 0.000 0.508 109 L N 0.326 121.536 121.223 -0.023 0.000 2.375 109 L HA -0.049 4.290 4.340 -0.002 0.000 0.215 109 L C 2.428 179.273 176.870 -0.043 0.000 1.108 109 L CA 0.037 54.864 54.840 -0.021 0.000 0.830 109 L CB -0.298 41.754 42.059 -0.011 0.000 0.959 109 L HN -0.127 nan 8.230 nan 0.000 0.457 110 V N 0.421 120.293 119.914 -0.070 0.000 2.242 110 V HA -0.415 3.704 4.120 -0.002 0.000 0.257 110 V C 2.189 178.236 176.094 -0.078 0.000 1.073 110 V CA 2.390 64.629 62.300 -0.103 0.000 1.058 110 V CB -0.709 31.038 31.823 -0.128 0.000 0.664 110 V HN 0.484 nan 8.190 nan 0.000 0.451 111 D N -0.389 119.981 120.400 -0.050 0.000 2.077 111 D HA -0.153 4.486 4.640 -0.002 0.000 0.193 111 D C 2.189 178.490 176.300 0.002 0.000 0.989 111 D CA 1.321 55.308 54.000 -0.022 0.000 0.831 111 D CB -0.496 40.294 40.800 -0.016 0.000 0.979 111 D HN 0.236 nan 8.370 nan 0.000 0.449 112 K N 0.948 121.350 120.400 0.003 0.000 2.030 112 K HA -0.186 4.133 4.320 -0.002 0.000 0.222 112 K C 1.718 178.343 176.600 0.041 0.000 1.056 112 K CA 1.488 57.788 56.287 0.021 0.000 0.957 112 K CB -0.691 31.821 32.500 0.019 0.000 0.727 112 K HN 0.052 nan 8.250 nan 0.000 0.452 113 N N 0.614 119.329 118.700 0.026 0.000 2.171 113 N HA -0.050 4.689 4.740 -0.002 0.000 0.184 113 N C 1.843 177.387 175.510 0.057 0.000 1.021 113 N CA 1.019 54.096 53.050 0.045 0.000 0.854 113 N CB -0.246 38.230 38.487 -0.018 0.000 0.994 113 N HN 0.236 nan 8.380 nan 0.000 0.426 114 I N 1.219 121.799 120.570 0.018 0.000 2.315 114 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 114 I C 2.229 178.496 176.117 0.249 0.000 1.125 114 I CA 0.819 62.190 61.300 0.119 0.000 1.392 114 I CB -1.211 36.860 38.000 0.118 0.000 1.065 114 I HN 0.018 nan 8.210 nan 0.000 0.424 115 A N 1.954 124.864 122.820 0.150 0.000 1.869 115 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 115 A C 2.332 180.002 177.584 0.143 0.000 1.203 115 A CA 2.073 54.178 52.037 0.113 0.000 0.638 115 A CB -1.044 18.000 19.000 0.072 0.000 0.831 115 A HN 0.399 nan 8.150 nan 0.000 0.450 116 I N -2.016 118.670 120.570 0.194 0.000 2.335 116 I HA -0.253 3.916 4.170 -0.002 0.000 0.251 116 I C 2.124 178.423 176.117 0.302 0.000 1.129 116 I CA 1.226 62.659 61.300 0.222 0.000 1.402 116 I CB -0.297 37.860 38.000 0.262 0.000 1.069 116 I HN 0.293 nan 8.210 nan 0.000 0.424 117 F N 0.792 120.827 119.950 0.142 0.000 2.367 117 F HA -0.031 4.495 4.527 -0.002 0.000 0.298 117 F C 2.505 178.426 175.800 0.203 0.000 1.094 117 F CA 0.836 58.954 58.000 0.197 0.000 1.409 117 F CB -0.522 38.614 39.000 0.227 0.000 1.064 117 F HN -0.089 nan 8.300 nan 0.000 0.528 118 R N -0.099 120.530 120.500 0.214 0.000 2.080 118 R HA -0.157 4.182 4.340 -0.002 0.000 0.236 118 R C 2.276 178.503 176.300 -0.122 0.000 1.137 118 R CA 1.955 57.920 56.100 -0.226 0.000 0.943 118 R CB -1.022 29.052 30.300 -0.375 0.000 0.846 118 R HN 0.238 nan 8.270 nan 0.000 0.431 119 S N 1.150 116.809 115.700 -0.069 0.000 2.345 119 S HA -0.103 4.366 4.470 -0.002 0.000 0.220 119 S C 2.152 176.678 174.600 -0.124 0.000 1.031 119 S CA 1.078 59.223 58.200 -0.092 0.000 0.996 119 S CB -0.360 62.806 63.200 -0.056 0.000 0.882 119 S HN 0.180 nan 8.310 nan 0.000 0.445 120 I N 1.661 122.193 120.570 -0.064 0.000 2.099 120 I HA -0.190 3.979 4.170 -0.002 0.000 0.239 120 I C 2.313 178.401 176.117 -0.048 0.000 1.066 120 I CA 1.158 62.427 61.300 -0.051 0.000 1.324 120 I CB -0.656 37.287 38.000 -0.095 0.000 1.037 120 I HN 0.128 nan 8.210 nan 0.000 0.401 121 V N 0.461 120.370 119.914 -0.008 0.000 2.392 121 V HA -0.283 3.835 4.120 -0.002 0.000 0.249 121 V C 2.387 178.518 176.094 0.062 0.000 1.059 121 V CA 1.848 64.183 62.300 0.059 0.000 1.051 121 V CB -0.761 31.129 31.823 0.112 0.000 0.658 121 V HN 0.436 nan 8.190 nan 0.000 0.455 122 E N 0.206 120.387 120.200 -0.031 0.000 2.008 122 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 122 E C 2.490 179.004 176.600 -0.143 0.000 0.986 122 E CA 1.471 57.828 56.400 -0.071 0.000 0.807 122 E CB -0.325 29.307 29.700 -0.114 0.000 0.766 122 E HN 0.524 nan 8.360 nan 0.000 0.450 123 S N 0.776 116.281 115.700 -0.324 0.000 2.389 123 S HA -0.204 4.265 4.470 -0.002 0.000 0.231 123 S C 2.168 176.442 174.600 -0.543 0.000 1.052 123 S CA 1.583 59.381 58.200 -0.670 0.000 1.053 123 S CB -0.437 61.965 63.200 -1.330 0.000 0.886 123 S HN 0.307 nan 8.310 nan 0.000 0.456 124 V N 1.013 120.783 119.914 -0.239 0.000 2.346 124 V HA -0.089 4.030 4.120 -0.002 0.000 0.244 124 V C 1.988 178.192 176.094 0.182 0.000 1.037 124 V CA 1.463 63.816 62.300 0.088 0.000 1.029 124 V CB -0.537 31.336 31.823 0.084 0.000 0.663 124 V HN 0.317 nan 8.190 nan 0.000 0.454 125 M N 1.114 120.852 119.600 0.230 0.000 2.144 125 M HA -0.120 4.359 4.480 -0.002 0.000 0.260 125 M C 2.388 178.777 176.300 0.148 0.000 1.067 125 M CA 2.331 57.782 55.300 0.252 0.000 1.095 125 M CB -1.956 30.764 32.600 0.200 0.000 1.365 125 M HN 0.594 nan 8.290 nan 0.000 0.406 126 A N -0.615 122.247 122.820 0.071 0.000 2.014 126 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 126 A C 2.330 179.952 177.584 0.063 0.000 1.163 126 A CA 1.684 53.744 52.037 0.038 0.000 0.652 126 A CB -0.814 18.179 19.000 -0.013 0.000 0.808 126 A HN 0.577 nan 8.150 nan 0.000 0.449 127 S N -0.820 114.937 115.700 0.094 0.000 2.465 127 S HA 0.175 4.644 4.470 -0.002 0.000 0.241 127 S C 1.485 176.167 174.600 0.136 0.000 1.000 127 S CA 1.797 60.076 58.200 0.132 0.000 0.964 127 S CB -0.534 62.781 63.200 0.192 0.000 0.763 127 S HN 1.983 nan 8.310 nan 0.000 0.512 128 G N -0.272 108.614 108.800 0.143 0.000 2.163 128 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.213 128 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.213 128 G C -0.116 174.859 174.900 0.125 0.000 0.991 128 G CA -0.133 45.033 45.100 0.109 0.000 0.653 128 G HN 0.626 nan 8.290 nan 0.000 0.518 129 F N 2.220 122.187 119.950 0.030 0.000 2.623 129 F HA 0.400 4.926 4.527 -0.002 0.000 0.383 129 F C 1.340 177.149 175.800 0.016 0.000 1.077 129 F CA 1.105 59.110 58.000 0.008 0.000 1.268 129 F CB 0.698 39.695 39.000 -0.006 0.000 1.053 129 F HN 0.409 nan 8.300 nan 0.000 0.571 130 Q N 3.859 123.133 119.800 -0.877 0.000 2.038 130 Q HA 0.382 4.721 4.340 -0.002 0.000 0.240 130 Q C 0.049 175.573 176.000 -0.794 0.000 0.831 130 Q CA -0.274 55.117 55.803 -0.687 0.000 1.068 130 Q CB 0.276 28.846 28.738 -0.280 0.000 1.241 130 Q HN 0.698 nan 8.270 nan 0.000 0.435 131 G N 0.560 108.458 108.800 -1.505 0.000 2.702 131 G HA2 0.578 4.537 3.960 -0.002 0.000 0.254 131 G HA3 0.578 4.537 3.960 -0.002 0.000 0.254 131 G C -0.751 173.974 174.900 -0.291 0.000 1.380 131 G CA -0.705 44.030 45.100 -0.608 0.000 1.042 131 G HN 0.076 nan 8.290 nan 0.000 0.557 132 L N -0.097 121.152 121.223 0.043 0.000 2.357 132 L HA 0.492 4.831 4.340 -0.002 0.000 0.273 132 L C -0.785 176.214 176.870 0.214 0.000 1.080 132 L CA -0.482 54.446 54.840 0.148 0.000 0.803 132 L CB 1.021 43.140 42.059 0.101 0.000 1.174 132 L HN 0.270 nan 8.230 nan 0.000 0.443 133 F N 2.904 122.989 119.950 0.225 0.000 2.420 133 F HA 0.479 5.004 4.527 -0.002 0.000 0.342 133 F C 0.037 175.893 175.800 0.093 0.000 1.113 133 F CA -0.430 57.672 58.000 0.169 0.000 1.059 133 F CB 1.632 40.737 39.000 0.175 0.000 1.128 133 F HN 0.214 nan 8.300 nan 0.000 0.475 134 L N 5.624 126.985 121.223 0.230 0.000 2.342 134 L HA 0.672 5.010 4.340 -0.002 0.000 0.276 134 L C -1.317 175.623 176.870 0.117 0.000 0.997 134 L CA -0.434 54.481 54.840 0.125 0.000 0.838 134 L CB 1.122 43.202 42.059 0.035 0.000 1.224 134 L HN 0.331 nan 8.230 nan 0.000 0.416 135 V N 4.208 124.201 119.914 0.133 0.000 2.617 135 V HA 0.789 4.908 4.120 -0.002 0.000 0.298 135 V C 0.671 176.807 176.094 0.070 0.000 1.048 135 V CA 0.291 62.686 62.300 0.158 0.000 0.964 135 V CB 1.148 33.090 31.823 0.197 0.000 1.004 135 V HN 0.911 nan 8.190 nan 0.000 0.466 136 A N 1.797 124.666 122.820 0.082 0.000 2.480 136 A HA 0.287 4.606 4.320 -0.002 0.000 0.191 136 A C 0.951 178.566 177.584 0.052 0.000 1.503 136 A CA 0.092 52.139 52.037 0.017 0.000 1.110 136 A CB -0.000 18.981 19.000 -0.032 0.000 1.401 136 A HN 0.666 nan 8.150 nan 0.000 0.533 137 T N 2.320 116.953 114.554 0.132 0.000 2.946 137 T HA 0.135 4.484 4.350 -0.002 0.000 0.312 137 T C 0.135 174.845 174.700 0.017 0.000 1.066 137 T CA 0.576 62.747 62.100 0.118 0.000 1.138 137 T CB -0.029 68.979 68.868 0.234 0.000 1.014 137 T HN 0.502 nan 8.240 nan 0.000 0.544 138 N N 3.003 121.716 118.700 0.020 0.000 2.492 138 N HA 0.339 5.078 4.740 -0.002 0.000 0.289 138 N C -2.631 172.845 175.510 -0.057 0.000 1.133 138 N CA -1.776 51.273 53.050 -0.001 0.000 0.961 138 N CB 0.885 39.393 38.487 0.035 0.000 1.186 138 N HN 0.368 nan 8.380 nan 0.000 0.493 139 P HA -0.021 nan 4.420 nan 0.000 0.274 139 P C 0.854 178.122 177.300 -0.052 0.000 1.291 139 P CA 0.086 63.160 63.100 -0.045 0.000 0.815 139 P CB 1.066 32.723 31.700 -0.071 0.000 0.897 140 V N 3.495 123.417 119.914 0.014 0.000 2.592 140 V HA -0.283 3.836 4.120 -0.002 0.000 0.262 140 V C 0.978 177.059 176.094 -0.023 0.000 1.108 140 V CA 2.523 64.816 62.300 -0.011 0.000 1.121 140 V CB -0.775 31.047 31.823 -0.002 0.000 0.689 140 V HN 0.454 nan 8.190 nan 0.000 0.479 141 D N -1.487 118.909 120.400 -0.007 0.000 2.355 141 D HA 0.071 4.710 4.640 -0.002 0.000 0.206 141 D C 1.718 178.024 176.300 0.009 0.000 1.010 141 D CA 0.294 54.314 54.000 0.033 0.000 0.875 141 D CB 0.112 40.950 40.800 0.064 0.000 0.966 141 D HN 0.427 nan 8.370 nan 0.000 0.512 142 I N 0.506 121.023 120.570 -0.087 0.000 2.277 142 I HA -0.088 4.081 4.170 -0.002 0.000 0.243 142 I C 1.793 177.804 176.117 -0.177 0.000 1.094 142 I CA 1.031 62.234 61.300 -0.163 0.000 1.393 142 I CB -0.085 37.769 38.000 -0.242 0.000 1.078 142 I HN 0.015 nan 8.210 nan 0.000 0.417 143 L N -0.621 120.442 121.223 -0.266 0.000 2.465 143 L HA -0.083 4.256 4.340 -0.002 0.000 0.224 143 L C 1.966 178.657 176.870 -0.298 0.000 1.145 143 L CA 0.781 55.352 54.840 -0.447 0.000 0.834 143 L CB -0.832 40.775 42.059 -0.752 0.000 0.944 143 L HN 0.214 nan 8.230 nan 0.000 0.451 144 T N -1.944 112.475 114.554 -0.226 0.000 3.009 144 T HA -0.108 4.241 4.350 -0.002 0.000 0.258 144 T C 1.583 175.900 174.700 -0.638 0.000 1.063 144 T CA 0.550 62.428 62.100 -0.371 0.000 1.139 144 T CB -0.108 68.529 68.868 -0.384 0.000 0.890 144 T HN 0.232 nan 8.240 nan 0.000 0.471 145 Y N 2.383 122.397 120.300 -0.477 0.000 2.130 145 Y HA 0.119 4.668 4.550 -0.002 0.000 0.287 145 Y C 2.629 178.545 175.900 0.027 0.000 1.124 145 Y CA 1.055 59.147 58.100 -0.012 0.000 1.118 145 Y CB -0.812 37.858 38.460 0.350 0.000 0.994 145 Y HN 0.153 nan 8.280 nan 0.000 0.497 146 A N -0.605 122.315 122.820 0.167 0.000 1.903 146 A HA -0.273 4.046 4.320 -0.002 0.000 0.219 146 A C 2.222 179.416 177.584 -0.648 0.000 1.191 146 A CA 2.655 54.509 52.037 -0.306 0.000 0.638 146 A CB -1.494 17.267 19.000 -0.399 0.000 0.823 146 A HN 0.532 nan 8.150 nan 0.000 0.451 147 T N -1.979 112.406 114.554 -0.281 0.000 2.881 147 T HA -0.163 4.186 4.350 -0.002 0.000 0.270 147 T C 1.394 175.956 174.700 -0.231 0.000 1.068 147 T CA 1.526 63.503 62.100 -0.205 0.000 1.131 147 T CB -0.265 68.536 68.868 -0.111 0.000 0.871 147 T HN 0.817 nan 8.240 nan 0.000 0.479 148 W N 1.919 123.005 121.300 -0.357 0.000 2.481 148 W HA 0.178 4.838 4.660 -0.001 0.000 0.293 148 W C 1.987 178.369 176.519 -0.229 0.000 1.201 148 W CA 0.362 57.557 57.345 -0.251 0.000 1.328 148 W CB -0.342 29.003 29.460 -0.193 0.000 1.112 148 W HN -0.028 nan 8.180 nan 0.000 0.546 149 K N 0.309 120.313 120.400 -0.659 0.000 1.965 149 K HA -0.183 4.136 4.320 -0.002 0.000 0.220 149 K C 1.871 178.254 176.600 -0.362 0.000 1.046 149 K CA 2.565 58.380 56.287 -0.786 0.000 0.974 149 K CB -1.253 30.812 32.500 -0.725 0.000 0.738 149 K HN 0.049 nan 8.250 nan 0.000 0.444 150 F N 0.841 120.647 119.950 -0.240 0.000 2.411 150 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 150 F C 2.389 178.109 175.800 -0.134 0.000 1.077 150 F CA 1.242 59.156 58.000 -0.143 0.000 1.439 150 F CB -1.376 37.592 39.000 -0.053 0.000 1.085 150 F HN 0.244 nan 8.300 nan 0.000 0.564 151 S N -0.988 114.706 115.700 -0.011 0.000 2.499 151 S HA 0.329 4.798 4.470 -0.002 0.000 0.225 151 S C 1.753 176.347 174.600 -0.009 0.000 1.050 151 S CA 0.424 58.633 58.200 0.015 0.000 0.928 151 S CB -0.260 62.931 63.200 -0.015 0.000 0.803 151 S HN 0.502 nan 8.310 nan 0.000 0.506 152 G N 1.717 110.425 108.800 -0.153 0.000 2.338 152 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.296 152 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.296 152 G C -0.236 174.635 174.900 -0.048 0.000 1.040 152 G CA 0.720 45.704 45.100 -0.192 0.000 1.004 152 G HN 0.574 nan 8.290 nan 0.000 0.509 153 L N -0.377 120.880 121.223 0.057 0.000 2.331 153 L HA 0.639 4.978 4.340 -0.002 0.000 0.268 153 L C -1.861 175.200 176.870 0.317 0.000 1.015 153 L CA -2.827 52.118 54.840 0.176 0.000 0.807 153 L CB 1.353 43.557 42.059 0.242 0.000 1.293 153 L HN -0.102 nan 8.230 nan 0.000 0.451 154 P HA 0.038 nan 4.420 nan 0.000 0.271 154 P C 0.159 177.462 177.300 0.003 0.000 1.216 154 P CA -0.127 63.026 63.100 0.089 0.000 0.771 154 P CB 0.268 31.914 31.700 -0.090 0.000 0.864 155 H N 2.411 121.319 119.070 -0.271 0.000 2.460 155 H HA -0.173 4.382 4.556 -0.002 0.000 0.297 155 H C 0.139 175.280 175.328 -0.311 0.000 1.103 155 H CA 1.419 56.873 56.048 -0.990 0.000 1.292 155 H CB -0.421 28.213 29.762 -1.879 0.000 1.376 155 H HN 0.373 nan 8.280 nan 0.000 0.531 156 E N 0.972 120.942 120.200 -0.384 0.000 2.516 156 E HA 0.020 4.369 4.350 -0.002 0.000 0.199 156 E C 1.369 177.966 176.600 -0.005 0.000 1.069 156 E CA 0.281 56.616 56.400 -0.108 0.000 0.876 156 E CB 0.054 29.661 29.700 -0.155 0.000 0.843 156 E HN 0.554 nan 8.360 nan 0.000 0.530 157 R N -0.018 120.502 120.500 0.034 0.000 2.535 157 R HA 0.233 4.572 4.340 -0.002 0.000 0.323 157 R C -0.584 175.852 176.300 0.226 0.000 0.979 157 R CA -0.000 56.167 56.100 0.113 0.000 1.120 157 R CB 1.287 31.642 30.300 0.092 0.000 1.306 157 R HN -0.041 nan 8.270 nan 0.000 0.540 158 V N 2.589 122.635 119.914 0.220 0.000 2.349 158 V HA 0.427 4.546 4.120 -0.002 0.000 0.284 158 V C -0.299 175.928 176.094 0.220 0.000 1.014 158 V CA -0.604 61.847 62.300 0.252 0.000 0.826 158 V CB 1.560 33.501 31.823 0.197 0.000 1.009 158 V HN 0.098 nan 8.190 nan 0.000 0.431 159 I N 3.479 124.172 120.570 0.205 0.000 2.474 159 I HA 0.774 4.943 4.170 -0.002 0.000 0.294 159 I C 0.765 176.958 176.117 0.126 0.000 1.005 159 I CA -0.323 61.083 61.300 0.177 0.000 1.113 159 I CB 2.100 40.182 38.000 0.137 0.000 1.289 159 I HN 0.656 nan 8.210 nan 0.000 0.436 160 G N 1.816 110.687 108.800 0.118 0.000 2.432 160 G HA2 0.390 4.349 3.960 -0.002 0.000 0.331 160 G HA3 0.390 4.349 3.960 -0.002 0.000 0.331 160 G C 0.690 175.610 174.900 0.033 0.000 1.170 160 G CA -0.153 44.983 45.100 0.061 0.000 0.943 160 G HN 0.693 nan 8.290 nan 0.000 0.483 161 S N 1.010 116.698 115.700 -0.020 0.000 2.368 161 S HA 0.135 4.604 4.470 -0.002 0.000 0.225 161 S C 2.098 176.646 174.600 -0.088 0.000 1.030 161 S CA 1.493 59.654 58.200 -0.064 0.000 0.999 161 S CB -0.855 62.279 63.200 -0.109 0.000 0.844 161 S HN 2.393 nan 8.310 nan 0.000 0.459 162 G N 1.489 110.224 108.800 -0.108 0.000 2.629 162 G HA2 -0.392 3.566 3.960 -0.002 0.000 0.313 162 G HA3 -0.392 3.566 3.960 -0.002 0.000 0.313 162 G C 0.699 175.530 174.900 -0.115 0.000 1.217 162 G CA 1.633 46.691 45.100 -0.069 0.000 0.994 162 G HN 1.479 nan 8.290 nan 0.000 0.549 163 T N -0.608 113.935 114.554 -0.019 0.000 3.251 163 T HA 0.587 4.936 4.350 -0.002 0.000 0.259 163 T C 1.944 176.655 174.700 0.019 0.000 0.998 163 T CA 0.671 62.788 62.100 0.029 0.000 0.905 163 T CB 0.406 69.304 68.868 0.050 0.000 1.067 163 T HN 0.621 nan 8.240 nan 0.000 0.569 164 I N 0.401 120.962 120.570 -0.015 0.000 2.252 164 I HA -0.068 4.101 4.170 -0.002 0.000 0.245 164 I C 1.974 178.118 176.117 0.044 0.000 1.102 164 I CA 1.084 62.398 61.300 0.022 0.000 1.385 164 I CB 0.015 38.022 38.000 0.011 0.000 1.064 164 I HN 0.323 nan 8.210 nan 0.000 0.414 165 L N 0.934 122.164 121.223 0.012 0.000 2.093 165 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 165 L C 2.060 178.982 176.870 0.088 0.000 1.085 165 L CA 1.869 56.736 54.840 0.045 0.000 0.755 165 L CB -0.864 41.207 42.059 0.020 0.000 0.904 165 L HN 0.234 nan 8.230 nan 0.000 0.435 166 D N -1.145 119.314 120.400 0.098 0.000 2.097 166 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 166 D C 1.851 178.210 176.300 0.098 0.000 0.989 166 D CA 2.022 56.073 54.000 0.084 0.000 0.827 166 D CB -0.063 40.792 40.800 0.092 0.000 0.966 166 D HN 0.378 nan 8.370 nan 0.000 0.456 167 T N 1.196 115.826 114.554 0.128 0.000 2.746 167 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 167 T C 2.100 176.952 174.700 0.253 0.000 1.039 167 T CA 1.305 63.533 62.100 0.214 0.000 1.142 167 T CB -0.201 68.802 68.868 0.225 0.000 0.866 167 T HN 0.179 nan 8.240 nan 0.000 0.444 168 A N 1.983 124.916 122.820 0.188 0.000 1.902 168 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 168 A C 2.339 180.064 177.584 0.235 0.000 1.181 168 A CA 1.390 53.536 52.037 0.182 0.000 0.623 168 A CB -0.445 18.631 19.000 0.128 0.000 0.818 168 A HN 0.472 nan 8.150 nan 0.000 0.443 169 R N -2.175 118.463 120.500 0.231 0.000 2.189 169 R HA 0.037 4.376 4.340 -0.002 0.000 0.218 169 R C 1.805 178.305 176.300 0.334 0.000 1.074 169 R CA 0.924 57.198 56.100 0.290 0.000 0.991 169 R CB -0.330 30.086 30.300 0.193 0.000 0.883 169 R HN 0.501 nan 8.270 nan 0.000 0.457 170 F N 2.450 122.461 119.950 0.102 0.000 2.022 170 F HA -0.105 4.421 4.527 -0.001 0.000 0.293 170 F C 2.274 178.114 175.800 0.066 0.000 1.142 170 F CA 1.326 59.360 58.000 0.057 0.000 1.177 170 F CB -0.274 38.745 39.000 0.032 0.000 0.982 170 F HN -0.198 nan 8.300 nan 0.000 0.473 171 R N -0.170 120.438 120.500 0.180 0.000 2.117 171 R HA -0.257 4.082 4.340 -0.002 0.000 0.243 171 R C 2.230 178.596 176.300 0.111 0.000 1.143 171 R CA 1.773 57.913 56.100 0.066 0.000 0.968 171 R CB -2.005 28.358 30.300 0.105 0.000 0.863 171 R HN 0.406 nan 8.270 nan 0.000 0.444 172 F N 2.376 122.369 119.950 0.070 0.000 2.026 172 F HA -0.172 4.353 4.527 -0.002 0.000 0.296 172 F C 2.153 177.994 175.800 0.069 0.000 1.133 172 F CA 1.273 59.312 58.000 0.064 0.000 1.188 172 F CB -0.727 38.313 39.000 0.066 0.000 0.968 172 F HN -0.132 nan 8.300 nan 0.000 0.476 173 L N -0.040 120.879 121.223 -0.506 0.000 1.989 173 L HA -0.260 4.079 4.340 -0.002 0.000 0.211 173 L C 2.706 179.439 176.870 -0.228 0.000 1.071 173 L CA 1.598 56.141 54.840 -0.495 0.000 0.749 173 L CB -0.967 41.000 42.059 -0.153 0.000 0.890 173 L HN 0.272 nan 8.230 nan 0.000 0.431 174 L N -0.528 120.628 121.223 -0.112 0.000 2.131 174 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 174 L C 2.619 179.558 176.870 0.115 0.000 1.092 174 L CA 1.260 56.111 54.840 0.017 0.000 0.759 174 L CB -1.060 40.915 42.059 -0.141 0.000 0.903 174 L HN 0.350 nan 8.230 nan 0.000 0.435 175 G N -0.636 108.170 108.800 0.010 0.000 2.404 175 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.215 175 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.215 175 G C 1.449 176.366 174.900 0.029 0.000 1.174 175 G CA 0.441 45.568 45.100 0.046 0.000 0.780 175 G HN 0.339 nan 8.290 nan 0.000 0.537 176 E N -0.818 119.328 120.200 -0.090 0.000 2.077 176 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 176 E C 2.023 178.590 176.600 -0.054 0.000 0.989 176 E CA 0.950 57.286 56.400 -0.107 0.000 0.800 176 E CB -0.239 29.291 29.700 -0.283 0.000 0.746 176 E HN 0.543 nan 8.360 nan 0.000 0.452 177 Y N 0.025 120.216 120.300 -0.181 0.000 2.070 177 Y HA -0.230 4.319 4.550 -0.002 0.000 0.279 177 Y C 1.603 177.308 175.900 -0.325 0.000 1.134 177 Y CA 1.733 59.665 58.100 -0.280 0.000 1.113 177 Y CB -0.409 37.834 38.460 -0.362 0.000 0.981 177 Y HN -0.020 nan 8.280 nan 0.000 0.487 178 F N 0.905 120.835 119.950 -0.032 0.000 2.802 178 F HA 0.105 4.632 4.527 -0.001 0.000 0.300 178 F C 1.202 176.947 175.800 -0.092 0.000 1.168 178 F CA 0.930 58.863 58.000 -0.111 0.000 1.433 178 F CB -0.601 38.399 39.000 -0.000 0.000 1.115 178 F HN -0.099 nan 8.300 nan 0.000 0.582 179 S N 0.074 115.795 115.700 0.037 0.000 3.628 179 S HA -0.106 4.362 4.470 -0.002 0.000 0.373 179 S C -0.158 174.475 174.600 0.057 0.000 0.968 179 S CA 0.435 58.649 58.200 0.024 0.000 1.215 179 S CB -2.212 60.982 63.200 -0.010 0.000 0.912 179 S HN 0.341 nan 8.310 nan 0.000 0.495 180 V N -2.863 117.096 119.914 0.075 0.000 3.102 180 V HA 1.015 5.134 4.120 -0.002 0.000 0.312 180 V C 0.296 176.419 176.094 0.049 0.000 1.135 180 V CA -0.968 61.364 62.300 0.053 0.000 1.022 180 V CB 1.812 33.658 31.823 0.039 0.000 1.056 180 V HN 0.858 nan 8.190 nan 0.000 0.436 181 A N 2.645 125.488 122.820 0.037 0.000 2.511 181 A HA 0.535 4.854 4.320 -0.002 0.000 0.242 181 A C -1.148 176.462 177.584 0.043 0.000 1.069 181 A CA -0.515 51.551 52.037 0.048 0.000 0.763 181 A CB -0.384 18.640 19.000 0.040 0.000 1.001 181 A HN 0.851 nan 8.150 nan 0.000 0.498 182 P HA -0.255 nan 4.420 nan 0.000 0.216 182 P C 0.967 178.288 177.300 0.034 0.000 1.167 182 P CA 1.816 64.975 63.100 0.100 0.000 0.914 182 P CB -0.020 31.780 31.700 0.167 0.000 0.793 183 Q N -1.217 118.610 119.800 0.045 0.000 2.528 183 Q HA -0.163 4.176 4.340 -0.002 0.000 0.217 183 Q C 1.183 177.171 176.000 -0.020 0.000 0.988 183 Q CA 1.414 57.238 55.803 0.036 0.000 0.900 183 Q CB -1.220 27.552 28.738 0.057 0.000 0.947 183 Q HN 0.504 nan 8.270 nan 0.000 0.502 184 N N -1.360 117.294 118.700 -0.078 0.000 2.205 184 N HA 0.121 4.860 4.740 -0.002 0.000 0.201 184 N C -0.976 174.310 175.510 -0.374 0.000 1.128 184 N CA -0.208 52.752 53.050 -0.150 0.000 0.867 184 N CB 1.109 39.571 38.487 -0.041 0.000 0.996 184 N HN -0.067 nan 8.380 nan 0.000 0.503 185 V N 2.170 121.875 119.914 -0.348 0.000 2.432 185 V HA 0.106 4.224 4.120 -0.002 0.000 0.275 185 V C -0.375 175.403 176.094 -0.526 0.000 1.043 185 V CA -0.320 61.776 62.300 -0.341 0.000 0.925 185 V CB 0.767 32.491 31.823 -0.166 0.000 0.985 185 V HN 0.303 nan 8.190 nan 0.000 0.466 186 H N 4.476 123.553 119.070 0.012 0.000 2.572 186 H HA 0.709 5.264 4.556 -0.002 0.000 0.248 186 H C 0.066 175.361 175.328 -0.055 0.000 1.397 186 H CA 0.001 56.055 56.048 0.011 0.000 1.319 186 H CB 1.218 31.032 29.762 0.085 0.000 1.452 186 H HN 0.740 nan 8.280 nan 0.000 0.535 187 A N 2.714 125.520 122.820 -0.024 0.000 2.475 187 A HA 0.624 4.943 4.320 -0.002 0.000 0.301 187 A C -1.635 176.057 177.584 0.181 0.000 1.059 187 A CA -0.667 51.361 52.037 -0.016 0.000 0.710 187 A CB 1.807 20.725 19.000 -0.136 0.000 1.288 187 A HN 0.290 nan 8.150 nan 0.000 0.408 188 Y N 0.632 121.065 120.300 0.223 0.000 2.528 188 Y HA 0.618 5.167 4.550 -0.002 0.000 0.335 188 Y C 0.135 176.014 175.900 -0.036 0.000 1.093 188 Y CA -1.693 56.482 58.100 0.124 0.000 1.134 188 Y CB 1.540 40.037 38.460 0.062 0.000 1.253 188 Y HN 0.407 nan 8.280 nan 0.000 0.478 189 I N 4.924 125.545 120.570 0.084 0.000 2.405 189 I HA 0.307 4.476 4.170 -0.002 0.000 0.280 189 I C -0.050 176.060 176.117 -0.011 0.000 1.027 189 I CA -0.545 60.693 61.300 -0.102 0.000 1.161 189 I CB 0.343 38.283 38.000 -0.099 0.000 1.300 189 I HN 0.570 nan 8.210 nan 0.000 0.463 190 I N 2.820 123.380 120.570 -0.018 0.000 3.205 190 I HA 0.994 5.163 4.170 -0.002 0.000 0.310 190 I C 0.745 176.896 176.117 0.057 0.000 1.089 190 I CA -0.370 60.932 61.300 0.004 0.000 1.023 190 I CB 1.733 39.704 38.000 -0.048 0.000 1.269 190 I HN 0.622 nan 8.210 nan 0.000 0.512 191 G N 1.701 110.565 108.800 0.107 0.000 2.584 191 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.229 191 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.229 191 G C -0.341 174.539 174.900 -0.034 0.000 1.320 191 G CA 0.241 45.330 45.100 -0.018 0.000 0.891 191 G HN 1.178 nan 8.290 nan 0.000 0.573 192 E N -0.061 120.087 120.200 -0.086 0.000 2.534 192 E HA 0.083 4.431 4.350 -0.002 0.000 0.264 192 E C 0.137 176.746 176.600 0.016 0.000 0.981 192 E CA 0.321 56.691 56.400 -0.051 0.000 0.948 192 E CB 0.147 29.791 29.700 -0.093 0.000 0.934 192 E HN 0.696 nan 8.360 nan 0.000 0.459 193 H N 3.037 122.077 119.070 -0.050 0.000 2.726 193 H HA 0.444 4.999 4.556 -0.002 0.000 0.244 193 H C -0.213 175.079 175.328 -0.059 0.000 1.669 193 H CA 0.647 56.667 56.048 -0.047 0.000 1.293 193 H CB -0.070 29.669 29.762 -0.040 0.000 1.640 193 H HN 0.578 nan 8.280 nan 0.000 0.553 194 G N 1.579 110.217 108.800 -0.271 0.000 2.364 194 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.286 194 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.286 194 G C -0.271 174.562 174.900 -0.111 0.000 1.241 194 G CA -0.359 44.603 45.100 -0.230 0.000 0.887 194 G HN 0.302 nan 8.290 nan 0.000 0.484 195 D N 0.496 120.880 120.400 -0.027 0.000 2.350 195 D HA -0.043 4.596 4.640 -0.002 0.000 0.216 195 D C 2.284 178.622 176.300 0.063 0.000 0.968 195 D CA 1.778 55.804 54.000 0.044 0.000 0.894 195 D CB 0.051 40.898 40.800 0.079 0.000 0.909 195 D HN 0.493 nan 8.370 nan 0.000 0.520 196 T N -1.684 112.886 114.554 0.025 0.000 3.086 196 T HA 0.022 4.371 4.350 -0.002 0.000 0.250 196 T C 0.778 175.501 174.700 0.038 0.000 1.074 196 T CA -0.504 61.619 62.100 0.039 0.000 0.988 196 T CB -0.046 68.800 68.868 -0.035 0.000 0.988 196 T HN 0.265 nan 8.240 nan 0.000 0.530 197 E N 2.104 122.339 120.200 0.057 0.000 2.442 197 E HA 0.349 4.698 4.350 -0.002 0.000 0.260 197 E C -0.202 176.449 176.600 0.084 0.000 1.148 197 E CA -0.668 55.776 56.400 0.074 0.000 0.976 197 E CB 0.278 30.041 29.700 0.105 0.000 0.967 197 E HN 0.613 nan 8.360 nan 0.000 0.454 198 L N -2.972 118.230 121.223 -0.034 0.000 2.465 198 L HA 0.649 4.988 4.340 -0.002 0.000 0.257 198 L C -2.856 173.745 176.870 -0.448 0.000 0.988 198 L CA -2.787 51.871 54.840 -0.305 0.000 0.827 198 L CB 2.261 44.238 42.059 -0.137 0.000 1.397 198 L HN 0.371 nan 8.230 nan 0.000 0.410 199 P HA 0.249 nan 4.420 nan 0.000 0.297 199 P C -0.577 176.458 177.300 -0.442 0.000 1.319 199 P CA -0.439 62.186 63.100 -0.791 0.000 0.810 199 P CB 1.822 32.782 31.700 -1.232 0.000 0.947 200 V N 4.421 124.194 119.914 -0.235 0.000 2.229 200 V HA 0.063 4.182 4.120 -0.002 0.000 0.245 200 V C 1.029 177.105 176.094 -0.029 0.000 1.243 200 V CA -0.106 62.160 62.300 -0.056 0.000 1.176 200 V CB -1.261 30.592 31.823 0.050 0.000 1.323 200 V HN 0.635 nan 8.190 nan 0.000 0.499 201 W N 1.833 123.155 121.300 0.037 0.000 2.525 201 W HA -0.133 4.525 4.660 -0.003 0.000 0.259 201 W C 2.504 178.990 176.519 -0.056 0.000 1.253 201 W CA 0.895 58.254 57.345 0.023 0.000 1.262 201 W CB -0.000 29.471 29.460 0.018 0.000 1.122 201 W HN 0.664 nan 8.180 nan 0.000 0.607 202 S N -0.999 114.791 115.700 0.150 0.000 2.481 202 S HA -0.102 4.367 4.470 -0.002 0.000 0.231 202 S C 1.386 175.962 174.600 -0.039 0.000 0.996 202 S CA 0.749 58.983 58.200 0.056 0.000 0.942 202 S CB -0.012 63.226 63.200 0.064 0.000 0.768 202 S HN 0.212 nan 8.310 nan 0.000 0.520 203 Q N 0.628 120.377 119.800 -0.086 0.000 2.129 203 Q HA 0.606 4.945 4.340 -0.002 0.000 0.274 203 Q C -0.481 175.259 176.000 -0.434 0.000 0.854 203 Q CA -0.055 55.647 55.803 -0.169 0.000 1.123 203 Q CB 1.127 29.901 28.738 0.060 0.000 1.226 203 Q HN 0.593 nan 8.270 nan 0.000 0.454 204 A N 0.354 122.828 122.820 -0.575 0.000 2.305 204 A HA 0.746 5.065 4.320 -0.002 0.000 0.322 204 A C -1.249 175.893 177.584 -0.737 0.000 1.187 204 A CA -0.221 51.553 52.037 -0.437 0.000 0.825 204 A CB 0.399 19.309 19.000 -0.149 0.000 1.164 204 A HN 0.285 nan 8.150 nan 0.000 0.498 205 Y N 0.817 121.113 120.300 -0.006 0.000 2.581 205 Y HA 0.559 5.109 4.550 0.000 0.000 0.345 205 Y C -0.185 175.672 175.900 -0.071 0.000 1.036 205 Y CA -1.144 56.952 58.100 -0.007 0.000 1.042 205 Y CB 1.674 40.171 38.460 0.061 0.000 1.289 205 Y HN 0.413 nan 8.280 nan 0.000 0.471 206 I N 2.570 123.165 120.570 0.042 0.000 2.390 206 I HA 0.420 4.589 4.170 -0.002 0.000 0.283 206 I C 0.778 176.915 176.117 0.033 0.000 1.016 206 I CA 0.106 61.355 61.300 -0.085 0.000 1.151 206 I CB 0.490 38.340 38.000 -0.250 0.000 1.293 206 I HN 0.990 nan 8.210 nan 0.000 0.458 207 G N 5.969 114.825 108.800 0.094 0.000 2.595 207 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.297 207 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.297 207 G C 0.585 175.592 174.900 0.178 0.000 1.181 207 G CA 0.766 45.961 45.100 0.158 0.000 0.963 207 G HN 0.877 nan 8.290 nan 0.000 0.541 208 V N -3.008 116.947 119.914 0.069 0.000 3.346 208 V HA 0.795 4.914 4.120 -0.002 0.000 0.309 208 V C 0.612 176.757 176.094 0.085 0.000 1.457 208 V CA 1.089 63.380 62.300 -0.016 0.000 1.069 208 V CB 0.975 32.761 31.823 -0.061 0.000 0.944 208 V HN 0.756 nan 8.190 nan 0.000 0.449 209 M N 3.113 122.790 119.600 0.128 0.000 2.061 209 M HA 0.653 5.132 4.480 -0.002 0.000 0.346 209 M C -2.852 173.529 176.300 0.135 0.000 1.112 209 M CA -2.589 52.772 55.300 0.102 0.000 1.021 209 M CB 1.115 33.724 32.600 0.015 0.000 1.530 209 M HN -0.050 nan 8.290 nan 0.000 0.437 210 P HA -0.038 nan 4.420 nan 0.000 0.260 210 P C 1.054 178.306 177.300 -0.080 0.000 1.172 210 P CA 0.359 63.464 63.100 0.008 0.000 0.760 210 P CB 0.308 32.027 31.700 0.032 0.000 0.773 211 I N 2.987 123.470 120.570 -0.145 0.000 2.091 211 I HA -0.228 3.941 4.170 -0.002 0.000 0.239 211 I C 1.351 177.427 176.117 -0.068 0.000 1.061 211 I CA 1.502 62.727 61.300 -0.126 0.000 1.317 211 I CB -0.048 37.949 38.000 -0.005 0.000 1.031 211 I HN 0.337 nan 8.210 nan 0.000 0.401 212 R N 1.996 122.472 120.500 -0.041 0.000 3.641 212 R HA -0.034 4.304 4.340 -0.002 0.000 0.189 212 R C 0.621 176.904 176.300 -0.029 0.000 1.706 212 R CA 0.405 56.479 56.100 -0.043 0.000 1.311 212 R CB -0.468 29.800 30.300 -0.053 0.000 1.330 212 R HN 0.552 nan 8.270 nan 0.000 0.727 213 K N -1.413 118.976 120.400 -0.020 0.000 1.900 213 K HA 0.046 4.365 4.320 -0.002 0.000 0.132 213 K C 0.314 176.914 176.600 0.001 0.000 2.072 213 K CA -0.070 56.213 56.287 -0.007 0.000 1.000 213 K CB -0.236 32.261 32.500 -0.005 0.000 2.134 213 K HN 0.189 nan 8.250 nan 0.000 0.406 214 L N 1.319 122.539 121.223 -0.005 0.000 2.357 214 L HA 0.210 4.549 4.340 -0.002 0.000 0.211 214 L C 2.083 179.032 176.870 0.131 0.000 1.075 214 L CA 0.585 55.437 54.840 0.019 0.000 0.830 214 L CB 0.595 42.581 42.059 -0.121 0.000 0.996 214 L HN 0.214 nan 8.230 nan 0.000 0.467 215 V N -3.074 116.927 119.914 0.144 0.000 3.608 215 V HA 0.007 4.126 4.120 -0.002 0.000 0.269 215 V C 1.940 178.076 176.094 0.070 0.000 1.245 215 V CA 0.775 63.179 62.300 0.174 0.000 1.138 215 V CB -0.191 31.757 31.823 0.207 0.000 0.841 215 V HN 0.455 nan 8.190 nan 0.000 0.451 216 E N 2.101 122.325 120.200 0.040 0.000 2.268 216 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 216 E C 2.091 178.703 176.600 0.020 0.000 0.995 216 E CA 1.588 57.997 56.400 0.014 0.000 0.836 216 E CB 0.048 29.751 29.700 0.005 0.000 0.763 216 E HN 0.864 nan 8.360 nan 0.000 0.491 217 S N 0.037 115.757 115.700 0.034 0.000 2.439 217 S HA 0.015 4.484 4.470 -0.002 0.000 0.224 217 S C 0.992 175.609 174.600 0.030 0.000 1.029 217 S CA -0.273 57.945 58.200 0.030 0.000 0.946 217 S CB 0.039 63.259 63.200 0.035 0.000 0.797 217 S HN -0.031 nan 8.310 nan 0.000 0.504 218 K N 1.415 121.841 120.400 0.044 0.000 2.185 218 K HA 0.320 4.639 4.320 -0.002 0.000 0.245 218 K C 1.307 177.919 176.600 0.020 0.000 1.035 218 K CA 0.664 56.974 56.287 0.038 0.000 0.847 218 K CB -0.582 31.956 32.500 0.062 0.000 1.056 218 K HN 0.311 nan 8.250 nan 0.000 0.518 219 G N -0.112 108.698 108.800 0.017 0.000 2.992 219 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.201 219 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.201 219 G C -0.327 174.577 174.900 0.006 0.000 2.057 219 G CA -0.269 44.836 45.100 0.007 0.000 0.800 219 G HN 0.663 nan 8.290 nan 0.000 0.700 220 E N 1.664 121.867 120.200 0.005 0.000 2.710 220 E HA 0.013 4.362 4.350 -0.002 0.000 0.299 220 E C -0.485 176.119 176.600 0.007 0.000 1.132 220 E CA 0.039 56.441 56.400 0.004 0.000 1.220 220 E CB -1.065 28.636 29.700 0.003 0.000 1.058 220 E HN 0.320 nan 8.360 nan 0.000 0.472 221 E N 0.379 120.577 120.200 -0.002 0.000 1.121 221 E HA -0.284 4.065 4.350 -0.002 0.000 0.340 221 E C 0.402 176.995 176.600 -0.012 0.000 1.411 221 E CA 0.188 56.577 56.400 -0.018 0.000 1.268 221 E CB -0.115 29.564 29.700 -0.035 0.000 0.516 221 E HN 0.658 nan 8.360 nan 0.000 0.350 222 A N 4.001 126.826 122.820 0.009 0.000 1.970 222 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 222 A C 1.870 179.392 177.584 -0.104 0.000 1.170 222 A CA 0.782 52.849 52.037 0.049 0.000 0.645 222 A CB 0.075 19.160 19.000 0.142 0.000 0.816 222 A HN 0.556 nan 8.150 nan 0.000 0.447 223 Q N 0.388 120.132 119.800 -0.093 0.000 1.985 223 Q HA -0.204 4.135 4.340 -0.002 0.000 0.207 223 Q C 2.022 177.919 176.000 -0.172 0.000 0.996 223 Q CA 1.633 57.344 55.803 -0.153 0.000 0.851 223 Q CB -0.407 28.267 28.738 -0.107 0.000 0.921 223 Q HN 0.412 nan 8.270 nan 0.000 0.418 224 K N 0.774 121.107 120.400 -0.111 0.000 2.074 224 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 224 K C 1.734 178.274 176.600 -0.099 0.000 1.048 224 K CA 1.408 57.645 56.287 -0.084 0.000 0.926 224 K CB -0.458 32.012 32.500 -0.051 0.000 0.713 224 K HN 0.205 nan 8.250 nan 0.000 0.444 225 D N 0.579 120.892 120.400 -0.145 0.000 2.084 225 D HA -0.113 4.525 4.640 -0.002 0.000 0.194 225 D C 2.090 178.217 176.300 -0.287 0.000 0.990 225 D CA 0.708 54.569 54.000 -0.232 0.000 0.826 225 D CB -0.217 40.371 40.800 -0.353 0.000 0.971 225 D HN 0.076 nan 8.370 nan 0.000 0.453 226 L N 0.497 121.515 121.223 -0.342 0.000 1.990 226 L HA -0.233 4.106 4.340 -0.002 0.000 0.213 226 L C 2.416 179.305 176.870 0.032 0.000 1.072 226 L CA 1.408 56.080 54.840 -0.279 0.000 0.755 226 L CB -0.417 41.292 42.059 -0.584 0.000 0.889 226 L HN 0.039 nan 8.230 nan 0.000 0.432 227 E N -0.367 119.787 120.200 -0.076 0.000 2.085 227 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 227 E C 2.356 179.065 176.600 0.182 0.000 0.994 227 E CA 1.119 57.564 56.400 0.076 0.000 0.801 227 E CB 0.016 29.707 29.700 -0.015 0.000 0.743 227 E HN 0.151 nan 8.360 nan 0.000 0.453 228 R N -0.051 120.496 120.500 0.079 0.000 2.148 228 R HA -0.044 4.295 4.340 -0.002 0.000 0.227 228 R C 2.246 178.610 176.300 0.108 0.000 1.103 228 R CA 0.609 56.752 56.100 0.073 0.000 0.983 228 R CB -0.277 30.027 30.300 0.007 0.000 0.874 228 R HN 0.302 nan 8.270 nan 0.000 0.451 229 I N -0.119 120.545 120.570 0.157 0.000 2.113 229 I HA -0.318 3.851 4.170 -0.002 0.000 0.238 229 I C 2.157 178.419 176.117 0.241 0.000 1.070 229 I CA 1.259 62.673 61.300 0.190 0.000 1.332 229 I CB -0.353 37.812 38.000 0.276 0.000 1.044 229 I HN 0.035 nan 8.210 nan 0.000 0.402 230 F N 1.054 121.204 119.950 0.333 0.000 2.154 230 F HA -0.270 4.256 4.527 -0.002 0.000 0.301 230 F C 2.288 178.155 175.800 0.111 0.000 1.087 230 F CA 1.704 59.839 58.000 0.225 0.000 1.274 230 F CB -0.401 38.753 39.000 0.256 0.000 1.009 230 F HN -0.177 nan 8.300 nan 0.000 0.485 231 V N 0.608 120.541 119.914 0.031 0.000 2.343 231 V HA -0.334 3.785 4.120 -0.002 0.000 0.247 231 V C 2.257 178.267 176.094 -0.140 0.000 1.051 231 V CA 2.150 64.422 62.300 -0.045 0.000 1.036 231 V CB -0.853 31.016 31.823 0.077 0.000 0.654 231 V HN 0.379 nan 8.190 nan 0.000 0.451 232 N N 0.009 118.665 118.700 -0.073 0.000 2.188 232 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 232 N C 1.790 177.230 175.510 -0.117 0.000 1.018 232 N CA 1.188 54.207 53.050 -0.051 0.000 0.858 232 N CB -0.340 38.151 38.487 0.007 0.000 0.989 232 N HN 0.336 nan 8.380 nan 0.000 0.426 233 V N 1.765 121.550 119.914 -0.215 0.000 2.223 233 V HA -0.204 3.915 4.120 -0.002 0.000 0.244 233 V C 2.635 178.497 176.094 -0.387 0.000 1.045 233 V CA 1.450 63.587 62.300 -0.272 0.000 1.000 233 V CB -0.451 31.201 31.823 -0.284 0.000 0.635 233 V HN 0.303 nan 8.190 nan 0.000 0.445 234 R N 0.041 120.118 120.500 -0.704 0.000 2.133 234 R HA -0.257 4.081 4.340 -0.002 0.000 0.245 234 R C 1.797 177.959 176.300 -0.231 0.000 1.137 234 R CA 2.574 58.361 56.100 -0.521 0.000 0.947 234 R CB -0.615 29.350 30.300 -0.558 0.000 0.865 234 R HN 0.514 nan 8.270 nan 0.000 0.437 235 D N -0.529 119.791 120.400 -0.133 0.000 2.349 235 D HA 0.072 4.711 4.640 -0.002 0.000 0.224 235 D C 1.418 177.713 176.300 -0.010 0.000 1.029 235 D CA 0.688 54.700 54.000 0.021 0.000 0.879 235 D CB 0.155 40.976 40.800 0.035 0.000 0.906 235 D HN 0.338 nan 8.370 nan 0.000 0.528 236 A N 1.186 123.955 122.820 -0.084 0.000 1.892 236 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 236 A C 2.314 179.844 177.584 -0.090 0.000 1.188 236 A CA 2.212 54.212 52.037 -0.061 0.000 0.631 236 A CB -0.734 18.235 19.000 -0.051 0.000 0.822 236 A HN 0.263 nan 8.150 nan 0.000 0.447 237 A N -1.165 121.532 122.820 -0.206 0.000 1.865 237 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 237 A C 2.086 179.583 177.584 -0.144 0.000 1.191 237 A CA 1.765 53.656 52.037 -0.242 0.000 0.623 237 A CB -0.935 17.810 19.000 -0.424 0.000 0.826 237 A HN 0.579 nan 8.150 nan 0.000 0.444 238 Y N 0.622 120.893 120.300 -0.048 0.000 2.097 238 Y HA -0.281 4.268 4.550 -0.002 0.000 0.282 238 Y C 2.797 178.677 175.900 -0.033 0.000 1.152 238 Y CA 1.612 59.688 58.100 -0.040 0.000 1.136 238 Y CB -1.096 37.337 38.460 -0.045 0.000 0.975 238 Y HN 0.494 nan 8.280 nan 0.000 0.498 239 Q N -0.260 119.607 119.800 0.112 0.000 2.084 239 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 239 Q C 2.281 178.296 176.000 0.025 0.000 0.978 239 Q CA 1.969 57.806 55.803 0.056 0.000 0.844 239 Q CB -0.458 28.303 28.738 0.039 0.000 0.898 239 Q HN 0.501 nan 8.270 nan 0.000 0.426 240 I N 0.501 121.070 120.570 -0.001 0.000 2.252 240 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 240 I C 2.227 178.321 176.117 -0.039 0.000 1.102 240 I CA 1.055 62.333 61.300 -0.036 0.000 1.385 240 I CB -0.240 37.714 38.000 -0.076 0.000 1.064 240 I HN 0.152 nan 8.210 nan 0.000 0.414 241 I N 0.596 121.157 120.570 -0.015 0.000 2.226 241 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 241 I C 2.670 178.794 176.117 0.011 0.000 1.100 241 I CA 1.416 62.716 61.300 -0.001 0.000 1.374 241 I CB -0.346 37.680 38.000 0.044 0.000 1.057 241 I HN 0.291 nan 8.210 nan 0.000 0.413 242 E N 1.031 121.249 120.200 0.029 0.000 2.268 242 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 242 E C 1.914 178.520 176.600 0.009 0.000 0.995 242 E CA 1.105 57.519 56.400 0.023 0.000 0.836 242 E CB 0.234 29.953 29.700 0.030 0.000 0.763 242 E HN 0.465 nan 8.360 nan 0.000 0.491 243 K N 0.061 120.460 120.400 -0.001 0.000 2.121 243 K HA -0.001 4.317 4.320 -0.002 0.000 0.203 243 K C 1.968 178.560 176.600 -0.014 0.000 1.041 243 K CA 1.028 57.312 56.287 -0.006 0.000 0.969 243 K CB 0.197 32.692 32.500 -0.008 0.000 0.799 243 K HN -0.082 nan 8.250 nan 0.000 0.456 244 K N -0.856 119.522 120.400 -0.038 0.000 2.438 244 K HA 0.151 4.469 4.320 -0.002 0.000 0.205 244 K C 0.678 177.241 176.600 -0.061 0.000 1.033 244 K CA 0.817 57.073 56.287 -0.051 0.000 1.089 244 K CB 1.512 33.962 32.500 -0.083 0.000 0.857 244 K HN 0.291 nan 8.250 nan 0.000 0.522 245 G N 0.558 109.334 108.800 -0.041 0.000 2.284 245 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.247 245 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.247 245 G C 0.178 175.061 174.900 -0.028 0.000 1.012 245 G CA 0.131 45.217 45.100 -0.023 0.000 0.618 245 G HN 0.972 nan 8.290 nan 0.000 0.521 246 A N -1.778 120.998 122.820 -0.073 0.000 2.583 246 A HA 0.869 5.188 4.320 -0.002 0.000 0.292 246 A C -0.317 177.176 177.584 -0.151 0.000 1.045 246 A CA 0.930 52.942 52.037 -0.041 0.000 0.672 246 A CB 0.603 19.606 19.000 0.005 0.000 1.283 246 A HN 1.914 nan 8.150 nan 0.000 0.419 247 T N -0.733 113.759 114.554 -0.104 0.000 2.859 247 T HA 0.713 5.062 4.350 -0.002 0.000 0.281 247 T C -0.011 174.644 174.700 -0.074 0.000 1.005 247 T CA 0.581 62.540 62.100 -0.236 0.000 1.025 247 T CB 0.781 69.569 68.868 -0.134 0.000 0.977 247 T HN 1.701 nan 8.240 nan 0.000 0.458 248 Y N 0.881 121.088 120.300 -0.154 0.000 2.592 248 Y HA 0.260 4.809 4.550 -0.002 0.000 0.309 248 Y C 1.048 176.931 175.900 -0.027 0.000 0.928 248 Y CA -0.648 57.391 58.100 -0.101 0.000 0.941 248 Y CB -0.342 38.038 38.460 -0.133 0.000 1.422 248 Y HN 0.519 nan 8.280 nan 0.000 0.579 249 Y N 2.105 122.362 120.300 -0.071 0.000 2.243 249 Y HA 0.229 4.778 4.550 -0.002 0.000 0.293 249 Y C 2.614 178.531 175.900 0.028 0.000 1.124 249 Y CA 1.242 59.365 58.100 0.039 0.000 1.159 249 Y CB -0.908 37.539 38.460 -0.022 0.000 1.008 249 Y HN 0.297 nan 8.280 nan 0.000 0.527 250 G N 0.466 109.334 108.800 0.115 0.000 2.514 250 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 250 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 250 G C 1.714 176.668 174.900 0.089 0.000 1.198 250 G CA 1.304 46.447 45.100 0.072 0.000 0.780 250 G HN 0.327 nan 8.290 nan 0.000 0.565 251 I N 1.981 122.600 120.570 0.083 0.000 2.335 251 I HA -0.052 4.117 4.170 -0.002 0.000 0.251 251 I C 2.912 179.104 176.117 0.124 0.000 1.129 251 I CA 0.978 62.322 61.300 0.073 0.000 1.402 251 I CB -0.505 37.530 38.000 0.058 0.000 1.069 251 I HN 0.203 nan 8.210 nan 0.000 0.424 252 A N -0.389 122.551 122.820 0.200 0.000 1.969 252 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 252 A C 2.150 179.889 177.584 0.259 0.000 1.169 252 A CA 1.592 53.805 52.037 0.294 0.000 0.635 252 A CB -0.440 18.776 19.000 0.359 0.000 0.810 252 A HN 0.385 nan 8.150 nan 0.000 0.445 253 M N -0.763 118.944 119.600 0.178 0.000 2.287 253 M HA 0.034 4.513 4.480 -0.002 0.000 0.266 253 M C 2.282 178.648 176.300 0.111 0.000 1.079 253 M CA 1.171 56.546 55.300 0.125 0.000 1.146 253 M CB -1.846 30.805 32.600 0.085 0.000 1.374 253 M HN 0.422 nan 8.290 nan 0.000 0.435 254 G N 0.655 109.513 108.800 0.096 0.000 2.421 254 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.216 254 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.216 254 G C 1.521 176.469 174.900 0.079 0.000 1.171 254 G CA 0.459 45.602 45.100 0.070 0.000 0.775 254 G HN 0.247 nan 8.290 nan 0.000 0.543 255 L N 1.634 122.912 121.223 0.091 0.000 1.944 255 L HA -0.081 4.257 4.340 -0.002 0.000 0.218 255 L C 3.369 180.385 176.870 0.243 0.000 1.075 255 L CA 2.085 56.976 54.840 0.085 0.000 0.767 255 L CB -1.275 40.765 42.059 -0.033 0.000 0.890 255 L HN 0.301 nan 8.230 nan 0.000 0.434 256 A N -0.936 122.100 122.820 0.359 0.000 1.997 256 A HA -0.312 4.007 4.320 -0.002 0.000 0.221 256 A C 2.418 180.070 177.584 0.114 0.000 1.172 256 A CA 2.175 54.342 52.037 0.216 0.000 0.645 256 A CB -0.598 18.452 19.000 0.082 0.000 0.813 256 A HN 0.424 nan 8.150 nan 0.000 0.454 257 R N -0.160 120.399 120.500 0.098 0.000 2.073 257 R HA -0.085 4.254 4.340 -0.002 0.000 0.234 257 R C 1.812 178.145 176.300 0.054 0.000 1.134 257 R CA 2.231 58.373 56.100 0.069 0.000 0.952 257 R CB -1.061 29.282 30.300 0.071 0.000 0.850 257 R HN 0.243 nan 8.270 nan 0.000 0.433 258 V N 0.398 120.347 119.914 0.058 0.000 2.261 258 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 258 V C 2.137 178.247 176.094 0.027 0.000 1.047 258 V CA 2.419 64.745 62.300 0.043 0.000 1.015 258 V CB -0.934 30.912 31.823 0.039 0.000 0.642 258 V HN 0.492 nan 8.190 nan 0.000 0.446 259 T N -0.447 114.136 114.554 0.048 0.000 2.680 259 T HA -0.304 4.044 4.350 -0.002 0.000 0.268 259 T C 2.065 176.715 174.700 -0.083 0.000 1.033 259 T CA 1.905 64.022 62.100 0.029 0.000 1.152 259 T CB -0.295 68.636 68.868 0.105 0.000 0.859 259 T HN 0.387 nan 8.240 nan 0.000 0.452 260 R N 0.315 120.762 120.500 -0.087 0.000 2.062 260 R HA 0.074 4.413 4.340 -0.002 0.000 0.229 260 R C 2.886 179.098 176.300 -0.147 0.000 1.128 260 R CA 1.178 57.158 56.100 -0.200 0.000 0.960 260 R CB -0.535 29.741 30.300 -0.040 0.000 0.855 260 R HN 0.404 nan 8.270 nan 0.000 0.432 261 A N 1.365 124.170 122.820 -0.026 0.000 1.917 261 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 261 A C 2.095 179.685 177.584 0.010 0.000 1.182 261 A CA 1.323 53.372 52.037 0.021 0.000 0.633 261 A CB -0.490 18.532 19.000 0.036 0.000 0.819 261 A HN 0.183 nan 8.150 nan 0.000 0.448 262 I N -0.572 119.986 120.570 -0.019 0.000 2.087 262 I HA -0.227 3.942 4.170 -0.002 0.000 0.231 262 I C 2.287 178.383 176.117 -0.034 0.000 1.058 262 I CA 1.248 62.540 61.300 -0.013 0.000 1.328 262 I CB -0.538 37.460 38.000 -0.003 0.000 1.079 262 I HN 0.254 nan 8.210 nan 0.000 0.397 263 L N -0.009 121.145 121.223 -0.115 0.000 2.270 263 L HA -0.272 4.067 4.340 -0.002 0.000 0.217 263 L C 1.652 178.529 176.870 0.012 0.000 1.107 263 L CA 1.542 56.303 54.840 -0.133 0.000 0.772 263 L CB -0.879 41.019 42.059 -0.268 0.000 0.902 263 L HN 0.461 nan 8.230 nan 0.000 0.439 264 H N -1.721 117.362 119.070 0.022 0.000 2.594 264 H HA 0.102 4.657 4.556 -0.002 0.000 0.279 264 H C 0.516 175.855 175.328 0.018 0.000 1.042 264 H CA -0.315 55.744 56.048 0.019 0.000 1.177 264 H CB 0.260 30.034 29.762 0.019 0.000 1.524 264 H HN 0.269 nan 8.280 nan 0.000 0.537 265 N N 1.831 120.603 118.700 0.121 0.000 2.716 265 N HA -0.247 4.492 4.740 -0.002 0.000 0.250 265 N C 0.630 176.186 175.510 0.076 0.000 1.033 265 N CA 0.123 53.219 53.050 0.077 0.000 0.727 265 N CB -0.374 38.154 38.487 0.068 0.000 0.950 265 N HN 0.617 nan 8.380 nan 0.000 0.541 266 E N 0.170 120.423 120.200 0.088 0.000 2.106 266 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 266 E C 0.076 176.710 176.600 0.057 0.000 0.984 266 E CA 0.905 57.353 56.400 0.080 0.000 0.806 266 E CB -0.108 29.646 29.700 0.091 0.000 0.750 266 E HN 0.604 nan 8.360 nan 0.000 0.458 267 N N -0.413 118.316 118.700 0.049 0.000 2.726 267 N HA -0.184 4.555 4.740 -0.002 0.000 0.253 267 N C -1.246 174.292 175.510 0.046 0.000 1.059 267 N CA 0.053 53.128 53.050 0.041 0.000 0.701 267 N CB -0.602 37.905 38.487 0.034 0.000 0.899 267 N HN 0.143 nan 8.380 nan 0.000 0.548 268 A N 0.763 123.614 122.820 0.052 0.000 2.292 268 A HA 0.659 4.978 4.320 -0.002 0.000 0.319 268 A C 0.360 177.981 177.584 0.062 0.000 1.206 268 A CA -0.509 51.564 52.037 0.061 0.000 0.835 268 A CB 0.657 19.697 19.000 0.065 0.000 1.164 268 A HN 0.364 nan 8.150 nan 0.000 0.505 269 I N 3.434 124.050 120.570 0.077 0.000 2.322 269 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 269 I C -0.460 175.712 176.117 0.090 0.000 1.060 269 I CA 0.395 61.746 61.300 0.085 0.000 1.309 269 I CB 0.128 38.201 38.000 0.121 0.000 1.415 269 I HN 0.477 nan 8.210 nan 0.000 0.492 270 L N 5.145 126.395 121.223 0.044 0.000 2.350 270 L HA 0.510 4.849 4.340 -0.002 0.000 0.260 270 L C 0.132 176.973 176.870 -0.049 0.000 1.015 270 L CA -0.789 54.071 54.840 0.032 0.000 0.821 270 L CB 2.550 44.636 42.059 0.047 0.000 1.370 270 L HN 0.505 nan 8.230 nan 0.000 0.416 271 T N -0.042 114.471 114.554 -0.069 0.000 3.029 271 T HA 0.548 4.897 4.350 -0.002 0.000 0.346 271 T C -0.387 174.286 174.700 -0.045 0.000 1.211 271 T CA -0.595 61.425 62.100 -0.134 0.000 1.009 271 T CB 0.280 69.012 68.868 -0.226 0.000 1.084 271 T HN 0.421 nan 8.240 nan 0.000 0.536 272 V N 0.451 120.349 119.914 -0.026 0.000 3.103 272 V HA 0.792 4.911 4.120 -0.002 0.000 0.318 272 V C 0.225 176.341 176.094 0.036 0.000 1.114 272 V CA -1.101 61.206 62.300 0.011 0.000 1.020 272 V CB 1.723 33.566 31.823 0.034 0.000 1.085 272 V HN 0.665 nan 8.190 nan 0.000 0.446 273 S N 1.724 117.470 115.700 0.078 0.000 2.423 273 S HA 0.678 5.147 4.470 -0.002 0.000 0.302 273 S C 0.030 174.778 174.600 0.246 0.000 1.143 273 S CA 0.218 58.513 58.200 0.158 0.000 1.080 273 S CB -1.080 62.215 63.200 0.157 0.000 1.081 273 S HN 1.658 nan 8.310 nan 0.000 0.522 274 A N 4.706 127.601 122.820 0.126 0.000 2.356 274 A HA 0.646 4.965 4.320 -0.002 0.000 0.323 274 A C -1.194 176.170 177.584 -0.366 0.000 1.119 274 A CA -0.694 51.338 52.037 -0.008 0.000 0.790 274 A CB 0.743 19.742 19.000 -0.001 0.000 1.273 274 A HN 0.855 nan 8.150 nan 0.000 0.452 275 Y N 1.490 121.266 120.300 -0.873 0.000 2.313 275 Y HA 0.590 5.138 4.550 -0.002 0.000 0.332 275 Y C -0.800 174.734 175.900 -0.611 0.000 1.071 275 Y CA -0.478 56.948 58.100 -1.123 0.000 1.169 275 Y CB 0.704 38.131 38.460 -1.722 0.000 1.192 275 Y HN 0.520 nan 8.280 nan 0.000 0.487 276 L N 6.217 127.019 121.223 -0.701 0.000 2.282 276 L HA 0.333 4.672 4.340 -0.002 0.000 0.288 276 L C -0.657 175.905 176.870 -0.514 0.000 1.033 276 L CA -0.461 54.134 54.840 -0.408 0.000 0.807 276 L CB 1.283 43.245 42.059 -0.161 0.000 1.209 276 L HN 0.603 nan 8.230 nan 0.000 0.423 277 D N 2.252 122.507 120.400 -0.241 0.000 2.749 277 D HA 0.409 5.048 4.640 -0.002 0.000 0.338 277 D C 0.784 177.057 176.300 -0.044 0.000 1.236 277 D CA 0.518 54.452 54.000 -0.109 0.000 0.845 277 D CB 0.594 41.402 40.800 0.013 0.000 1.080 277 D HN 0.728 nan 8.370 nan 0.000 0.497 278 G N 0.846 109.617 108.800 -0.049 0.000 2.157 278 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.239 278 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.239 278 G C 0.928 175.814 174.900 -0.023 0.000 0.982 278 G CA 0.361 45.450 45.100 -0.018 0.000 0.650 278 G HN 0.426 nan 8.290 nan 0.000 0.527 279 L N -0.526 120.683 121.223 -0.024 0.000 1.988 279 L HA 0.282 4.621 4.340 -0.002 0.000 0.207 279 L C 2.069 178.875 176.870 -0.107 0.000 1.071 279 L CA 2.044 56.846 54.840 -0.063 0.000 0.744 279 L CB -0.505 41.535 42.059 -0.032 0.000 0.893 279 L HN 0.314 nan 8.230 nan 0.000 0.433 280 Y N -0.415 119.887 120.300 0.003 0.000 2.583 280 Y HA 0.385 4.934 4.550 -0.002 0.000 0.294 280 Y C 1.411 177.357 175.900 0.077 0.000 1.170 280 Y CA 0.335 58.426 58.100 -0.014 0.000 1.265 280 Y CB 0.037 38.419 38.460 -0.129 0.000 1.119 280 Y HN 0.344 nan 8.280 nan 0.000 0.522 281 G N -0.265 108.612 108.800 0.130 0.000 2.141 281 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.231 281 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.231 281 G C -0.210 174.765 174.900 0.125 0.000 0.984 281 G CA -0.272 44.883 45.100 0.091 0.000 0.660 281 G HN 0.228 nan 8.290 nan 0.000 0.525 282 E N -0.222 120.074 120.200 0.159 0.000 2.312 282 E HA 0.747 5.096 4.350 -0.002 0.000 0.267 282 E C 0.335 176.944 176.600 0.016 0.000 0.894 282 E CA -0.718 55.752 56.400 0.117 0.000 0.773 282 E CB 1.936 31.737 29.700 0.169 0.000 1.241 282 E HN 0.737 nan 8.360 nan 0.000 0.432 283 R N -0.656 119.823 120.500 -0.035 0.000 2.707 283 R HA 0.478 4.817 4.340 -0.002 0.000 0.272 283 R C -1.237 174.979 176.300 -0.140 0.000 1.011 283 R CA -0.889 55.141 56.100 -0.117 0.000 0.893 283 R CB 0.971 31.242 30.300 -0.049 0.000 1.233 283 R HN 0.416 nan 8.270 nan 0.000 0.464 284 D N 0.207 120.406 120.400 -0.336 0.000 2.956 284 D HA -0.157 4.482 4.640 -0.002 0.000 0.240 284 D C -1.584 174.706 176.300 -0.016 0.000 1.141 284 D CA 1.099 54.993 54.000 -0.177 0.000 0.820 284 D CB -0.073 40.861 40.800 0.224 0.000 0.988 284 D HN 0.525 nan 8.370 nan 0.000 0.417 285 V N 2.193 121.917 119.914 -0.318 0.000 3.098 285 V HA 0.498 4.617 4.120 -0.002 0.000 0.294 285 V C -1.611 174.403 176.094 -0.132 0.000 1.351 285 V CA -0.891 61.381 62.300 -0.047 0.000 0.999 285 V CB 1.714 33.458 31.823 -0.130 0.000 1.104 285 V HN 0.182 nan 8.190 nan 0.000 0.438 286 Y N 5.965 126.358 120.300 0.155 0.000 2.353 286 Y HA 0.771 5.320 4.550 -0.002 0.000 0.340 286 Y C 0.209 176.120 175.900 0.019 0.000 0.972 286 Y CA 0.025 58.205 58.100 0.132 0.000 1.157 286 Y CB 1.540 40.154 38.460 0.256 0.000 1.157 286 Y HN 0.634 nan 8.280 nan 0.000 0.495 287 I N 1.241 121.849 120.570 0.063 0.000 3.093 287 I HA 0.566 4.735 4.170 -0.002 0.000 0.308 287 I C -0.150 175.989 176.117 0.037 0.000 1.303 287 I CA -1.044 60.266 61.300 0.017 0.000 0.975 287 I CB 1.981 39.916 38.000 -0.108 0.000 1.286 287 I HN 0.640 nan 8.210 nan 0.000 0.459 288 G N 3.384 112.202 108.800 0.030 0.000 2.313 288 G HA2 0.458 4.417 3.960 -0.002 0.000 0.250 288 G HA3 0.458 4.417 3.960 -0.002 0.000 0.250 288 G C -1.035 173.867 174.900 0.003 0.000 1.281 288 G CA 0.027 45.138 45.100 0.019 0.000 0.917 288 G HN 0.570 nan 8.290 nan 0.000 0.501 289 V N 4.883 124.759 119.914 -0.064 0.000 3.098 289 V HA 0.584 4.703 4.120 -0.002 0.000 0.294 289 V C -2.476 173.512 176.094 -0.176 0.000 1.351 289 V CA -1.709 60.502 62.300 -0.149 0.000 0.999 289 V CB 3.065 34.841 31.823 -0.078 0.000 1.104 289 V HN 0.674 nan 8.190 nan 0.000 0.438 290 P HA 0.547 nan 4.420 nan 0.000 0.276 290 P C -1.128 176.120 177.300 -0.087 0.000 1.230 290 P CA 0.048 62.971 63.100 -0.297 0.000 0.776 290 P CB 1.315 32.728 31.700 -0.478 0.000 0.888 291 A N 3.057 125.846 122.820 -0.053 0.000 2.547 291 A HA 0.474 4.793 4.320 -0.002 0.000 0.297 291 A C -0.855 176.740 177.584 0.019 0.000 1.056 291 A CA -0.684 51.353 52.037 0.000 0.000 0.688 291 A CB 1.240 20.246 19.000 0.010 0.000 1.282 291 A HN 0.248 nan 8.150 nan 0.000 0.400 292 V N 3.716 123.647 119.914 0.029 0.000 2.470 292 V HA 0.231 4.350 4.120 -0.002 0.000 0.276 292 V C 0.018 176.133 176.094 0.035 0.000 1.040 292 V CA -0.025 62.296 62.300 0.035 0.000 1.008 292 V CB 0.175 32.018 31.823 0.032 0.000 0.990 292 V HN 0.582 nan 8.190 nan 0.000 0.477 293 I N 6.018 126.611 120.570 0.039 0.000 2.377 293 I HA 0.526 4.694 4.170 -0.002 0.000 0.293 293 I C 0.255 176.396 176.117 0.039 0.000 0.987 293 I CA -0.049 61.275 61.300 0.040 0.000 1.185 293 I CB 1.275 39.300 38.000 0.042 0.000 1.341 293 I HN 0.974 nan 8.210 nan 0.000 0.455 294 N N 4.575 123.296 118.700 0.035 0.000 3.439 294 N HA 0.354 5.093 4.740 -0.002 0.000 0.313 294 N C 0.449 175.977 175.510 0.030 0.000 1.598 294 N CA -0.819 52.252 53.050 0.036 0.000 0.830 294 N CB 1.421 39.928 38.487 0.034 0.000 1.849 294 N HN 0.203 nan 8.380 nan 0.000 0.598 295 R N -0.029 120.490 120.500 0.031 0.000 2.200 295 R HA -0.019 4.320 4.340 -0.002 0.000 0.234 295 R C 0.006 176.316 176.300 0.016 0.000 1.127 295 R CA 1.305 57.420 56.100 0.025 0.000 0.989 295 R CB -0.957 29.361 30.300 0.029 0.000 0.869 295 R HN 0.595 nan 8.270 nan 0.000 0.459 296 N N -0.322 118.386 118.700 0.014 0.000 2.380 296 N HA 0.182 4.921 4.740 -0.002 0.000 0.255 296 N C 0.301 175.817 175.510 0.010 0.000 1.158 296 N CA 0.217 53.270 53.050 0.005 0.000 0.878 296 N CB 1.216 39.702 38.487 -0.002 0.000 1.138 296 N HN 0.260 nan 8.380 nan 0.000 0.509 297 G N 1.102 109.917 108.800 0.025 0.000 2.503 297 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.235 297 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.235 297 G C -0.476 174.447 174.900 0.038 0.000 1.179 297 G CA -0.747 44.377 45.100 0.040 0.000 0.944 297 G HN 0.146 nan 8.290 nan 0.000 0.580 298 I N 1.955 122.549 120.570 0.040 0.000 2.342 298 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 298 I C 1.679 177.813 176.117 0.028 0.000 1.010 298 I CA -0.311 61.014 61.300 0.041 0.000 1.308 298 I CB 1.597 39.633 38.000 0.060 0.000 1.400 298 I HN 0.676 nan 8.210 nan 0.000 0.488 299 R N 4.451 124.967 120.500 0.027 0.000 2.119 299 R HA 0.033 4.372 4.340 -0.002 0.000 0.222 299 R C -0.516 175.799 176.300 0.025 0.000 1.088 299 R CA 1.031 57.143 56.100 0.021 0.000 0.984 299 R CB 0.461 30.773 30.300 0.020 0.000 0.884 299 R HN 0.791 nan 8.270 nan 0.000 0.447 300 E N -1.925 118.293 120.200 0.030 0.000 2.381 300 E HA 0.155 4.504 4.350 -0.002 0.000 0.281 300 E C -1.719 174.899 176.600 0.030 0.000 1.151 300 E CA -0.685 55.734 56.400 0.031 0.000 0.904 300 E CB 1.434 31.147 29.700 0.021 0.000 1.234 300 E HN -0.178 nan 8.360 nan 0.000 0.427 301 V N 2.108 122.039 119.914 0.029 0.000 2.567 301 V HA 0.346 4.464 4.120 -0.002 0.000 0.289 301 V C 0.125 176.238 176.094 0.030 0.000 1.049 301 V CA -0.676 61.645 62.300 0.035 0.000 0.969 301 V CB 0.776 32.628 31.823 0.048 0.000 0.995 301 V HN 0.517 nan 8.190 nan 0.000 0.471 302 I N 3.289 123.887 120.570 0.046 0.000 2.440 302 I HA 0.356 4.525 4.170 -0.002 0.000 0.294 302 I C 0.444 176.597 176.117 0.060 0.000 0.995 302 I CA -0.012 61.312 61.300 0.041 0.000 1.306 302 I CB 1.364 39.398 38.000 0.056 0.000 1.407 302 I HN 0.754 nan 8.210 nan 0.000 0.501 303 E N 6.697 126.860 120.200 -0.061 0.000 2.400 303 E HA 0.265 4.614 4.350 -0.002 0.000 0.232 303 E C 0.023 176.537 176.600 -0.142 0.000 0.988 303 E CA -0.498 55.710 56.400 -0.319 0.000 0.823 303 E CB 0.590 29.982 29.700 -0.513 0.000 1.246 303 E HN 0.579 nan 8.360 nan 0.000 0.441 304 I N -0.355 120.291 120.570 0.127 0.000 3.045 304 I HA 0.079 4.247 4.170 -0.002 0.000 0.288 304 I C -0.081 176.086 176.117 0.084 0.000 1.238 304 I CA 0.016 61.411 61.300 0.158 0.000 1.396 304 I CB 0.620 38.783 38.000 0.273 0.000 1.355 304 I HN 0.273 nan 8.210 nan 0.000 0.601 305 E N 5.535 125.776 120.200 0.068 0.000 2.089 305 E HA 0.390 4.738 4.350 -0.002 0.000 0.284 305 E C -0.623 176.018 176.600 0.068 0.000 1.023 305 E CA -0.452 55.969 56.400 0.036 0.000 0.819 305 E CB 1.215 30.931 29.700 0.028 0.000 1.076 305 E HN 0.474 nan 8.360 nan 0.000 0.396 306 L N 2.714 123.980 121.223 0.072 0.000 2.454 306 L HA 0.261 4.600 4.340 -0.002 0.000 0.256 306 L C 0.675 177.579 176.870 0.056 0.000 1.136 306 L CA -0.908 53.974 54.840 0.069 0.000 0.804 306 L CB 0.452 42.552 42.059 0.069 0.000 1.181 306 L HN 0.546 nan 8.230 nan 0.000 0.469 307 N N -1.259 117.475 118.700 0.057 0.000 2.476 307 N HA 0.070 4.809 4.740 -0.002 0.000 0.276 307 N C 0.132 175.674 175.510 0.053 0.000 1.204 307 N CA -0.532 52.548 53.050 0.050 0.000 0.974 307 N CB 0.564 39.081 38.487 0.051 0.000 1.204 307 N HN 0.399 nan 8.380 nan 0.000 0.543 308 D N -0.423 120.003 120.400 0.044 0.000 2.123 308 D HA -0.189 4.449 4.640 -0.002 0.000 0.196 308 D C 0.924 177.255 176.300 0.052 0.000 0.992 308 D CA 1.481 55.508 54.000 0.044 0.000 0.833 308 D CB -0.274 40.544 40.800 0.030 0.000 0.954 308 D HN 0.773 nan 8.370 nan 0.000 0.455 309 D N 0.441 120.869 120.400 0.047 0.000 2.117 309 D HA -0.130 4.509 4.640 -0.002 0.000 0.198 309 D C 1.798 178.134 176.300 0.059 0.000 0.982 309 D CA 1.131 55.158 54.000 0.045 0.000 0.828 309 D CB 0.109 40.932 40.800 0.037 0.000 0.967 309 D HN 0.203 nan 8.370 nan 0.000 0.464 310 E N 0.000 120.239 120.200 0.065 0.000 2.047 310 E HA -0.123 4.225 4.350 -0.002 0.000 0.191 310 E C 2.181 178.858 176.600 0.129 0.000 0.987 310 E CA 0.787 57.233 56.400 0.076 0.000 0.799 310 E CB 0.022 29.756 29.700 0.057 0.000 0.752 310 E HN 0.218 nan 8.360 nan 0.000 0.449 311 K N 0.905 121.380 120.400 0.125 0.000 2.074 311 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 311 K C 2.122 178.871 176.600 0.248 0.000 1.048 311 K CA 1.264 57.659 56.287 0.179 0.000 0.926 311 K CB -0.220 32.356 32.500 0.127 0.000 0.713 311 K HN 0.112 nan 8.250 nan 0.000 0.444 312 N N 1.495 120.299 118.700 0.175 0.000 2.069 312 N HA -0.202 4.537 4.740 -0.002 0.000 0.191 312 N C 1.461 177.082 175.510 0.184 0.000 1.031 312 N CA 1.502 54.655 53.050 0.171 0.000 0.852 312 N CB 0.121 38.665 38.487 0.094 0.000 1.018 312 N HN 0.276 nan 8.380 nan 0.000 0.423 313 R N -1.246 119.343 120.500 0.148 0.000 2.246 313 R HA 0.030 4.369 4.340 -0.002 0.000 0.199 313 R C 2.009 178.384 176.300 0.125 0.000 0.984 313 R CA 0.129 56.300 56.100 0.120 0.000 1.015 313 R CB -0.484 29.850 30.300 0.058 0.000 0.930 313 R HN 0.174 nan 8.270 nan 0.000 0.475 314 F N 2.124 122.093 119.950 0.032 0.000 2.060 314 F HA -0.210 4.316 4.527 -0.001 0.000 0.295 314 F C 2.562 178.365 175.800 0.005 0.000 1.120 314 F CA 1.999 59.991 58.000 -0.014 0.000 1.205 314 F CB -0.571 38.414 39.000 -0.024 0.000 0.986 314 F HN 0.025 nan 8.300 nan 0.000 0.470 315 H N -1.281 117.856 119.070 0.112 0.000 2.390 315 H HA -0.258 4.296 4.556 -0.002 0.000 0.298 315 H C 2.204 177.503 175.328 -0.048 0.000 1.106 315 H CA 2.465 58.525 56.048 0.020 0.000 1.297 315 H CB -0.761 29.077 29.762 0.126 0.000 1.375 315 H HN 0.531 nan 8.280 nan 0.000 0.509 316 H N -1.005 117.856 119.070 -0.350 0.000 2.495 316 H HA 0.020 4.574 4.556 -0.002 0.000 0.287 316 H C 2.359 177.503 175.328 -0.307 0.000 1.033 316 H CA 1.337 57.183 56.048 -0.336 0.000 1.307 316 H CB -0.136 29.546 29.762 -0.133 0.000 1.401 316 H HN 0.302 nan 8.280 nan 0.000 0.555 317 S N -0.771 114.698 115.700 -0.385 0.000 2.362 317 S HA -0.007 4.462 4.470 -0.002 0.000 0.221 317 S C 2.380 176.707 174.600 -0.455 0.000 1.032 317 S CA 0.782 58.745 58.200 -0.396 0.000 0.973 317 S CB -0.639 62.367 63.200 -0.323 0.000 0.849 317 S HN 0.628 nan 8.310 nan 0.000 0.465 318 A N 1.510 124.003 122.820 -0.545 0.000 1.902 318 A HA 0.136 4.455 4.320 -0.002 0.000 0.217 318 A C 2.418 179.786 177.584 -0.360 0.000 1.181 318 A CA 1.931 53.691 52.037 -0.461 0.000 0.623 318 A CB -1.353 17.371 19.000 -0.460 0.000 0.818 318 A HN 0.712 nan 8.150 nan 0.000 0.443 319 A N -0.903 121.653 122.820 -0.440 0.000 1.902 319 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 319 A C 2.304 179.697 177.584 -0.318 0.000 1.181 319 A CA 2.349 54.166 52.037 -0.367 0.000 0.623 319 A CB -1.323 17.413 19.000 -0.440 0.000 0.818 319 A HN 0.448 nan 8.150 nan 0.000 0.443 320 T N 0.529 114.843 114.554 -0.400 0.000 2.788 320 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 320 T C 1.809 176.365 174.700 -0.239 0.000 1.044 320 T CA 1.359 63.266 62.100 -0.321 0.000 1.139 320 T CB -0.346 68.307 68.868 -0.359 0.000 0.867 320 T HN 0.357 nan 8.240 nan 0.000 0.454 321 L N 0.484 121.559 121.223 -0.247 0.000 1.988 321 L HA -0.104 4.234 4.340 -0.002 0.000 0.207 321 L C 2.686 179.430 176.870 -0.209 0.000 1.071 321 L CA 1.555 56.268 54.840 -0.212 0.000 0.744 321 L CB -0.539 41.398 42.059 -0.202 0.000 0.893 321 L HN 0.213 nan 8.230 nan 0.000 0.433 322 K N -0.029 120.253 120.400 -0.197 0.000 2.077 322 K HA -0.215 4.104 4.320 -0.002 0.000 0.213 322 K C 2.206 178.720 176.600 -0.143 0.000 1.051 322 K CA 1.975 58.164 56.287 -0.162 0.000 0.929 322 K CB -0.311 32.119 32.500 -0.116 0.000 0.715 322 K HN 0.169 nan 8.250 nan 0.000 0.451 323 S N 0.552 116.171 115.700 -0.136 0.000 2.380 323 S HA -0.155 4.314 4.470 -0.002 0.000 0.229 323 S C 2.086 176.612 174.600 -0.124 0.000 1.043 323 S CA 1.674 59.808 58.200 -0.111 0.000 1.038 323 S CB -0.323 62.811 63.200 -0.110 0.000 0.872 323 S HN 0.105 nan 8.310 nan 0.000 0.456 324 V N 1.893 121.708 119.914 -0.165 0.000 2.453 324 V HA -0.081 4.038 4.120 -0.002 0.000 0.247 324 V C 2.159 178.090 176.094 -0.272 0.000 1.048 324 V CA 1.163 63.346 62.300 -0.195 0.000 1.049 324 V CB -0.883 30.820 31.823 -0.200 0.000 0.672 324 V HN 0.395 nan 8.190 nan 0.000 0.457 325 L N 0.674 121.716 121.223 -0.302 0.000 1.989 325 L HA -0.208 4.131 4.340 -0.002 0.000 0.211 325 L C 2.861 179.660 176.870 -0.118 0.000 1.071 325 L CA 1.943 56.552 54.840 -0.385 0.000 0.749 325 L CB -0.982 40.827 42.059 -0.416 0.000 0.890 325 L HN 0.377 nan 8.230 nan 0.000 0.431 326 A N 1.042 123.830 122.820 -0.054 0.000 1.940 326 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 326 A C 2.228 179.818 177.584 0.010 0.000 1.176 326 A CA 2.154 54.203 52.037 0.020 0.000 0.631 326 A CB -0.504 18.491 19.000 -0.009 0.000 0.814 326 A HN 0.619 nan 8.150 nan 0.000 0.446 327 R N -1.857 118.612 120.500 -0.052 0.000 2.334 327 R HA 0.551 4.890 4.340 -0.002 0.000 0.212 327 R C 0.547 176.813 176.300 -0.057 0.000 0.897 327 R CA 0.910 56.985 56.100 -0.041 0.000 1.056 327 R CB 0.074 30.342 30.300 -0.053 0.000 1.046 327 R HN 0.289 nan 8.270 nan 0.000 0.513 328 A N 0.852 123.593 122.820 -0.132 0.000 3.176 328 A HA 0.395 4.714 4.320 -0.002 0.000 0.265 328 A C -1.272 176.171 177.584 -0.234 0.000 0.936 328 A CA -0.596 51.352 52.037 -0.148 0.000 1.033 328 A CB -0.033 18.867 19.000 -0.167 0.000 1.158 328 A HN 0.195 nan 8.150 nan 0.000 0.485 329 F N 1.753 121.723 119.950 0.033 0.000 2.368 329 F HA 0.459 4.985 4.527 -0.002 0.000 0.362 329 F C 1.339 177.211 175.800 0.120 0.000 1.137 329 F CA 0.703 58.754 58.000 0.086 0.000 1.161 329 F CB 0.428 39.485 39.000 0.095 0.000 1.265 329 F HN 0.556 nan 8.300 nan 0.000 0.530 330 T N 0.000 114.818 114.554 0.440 0.000 3.816 330 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 330 T CA 0.000 62.309 62.100 0.348 0.000 1.349 330 T CB 0.000 69.146 68.868 0.464 0.000 0.612 330 T HN 0.000 nan 8.240 nan 0.000 0.658