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 3bh3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKQQEVRQRA FAMPLTSPAF PPGPYRFVNR EYMIITYRTD PAAIEAVLPE DATA SEQUENCE PLQMAEPVVR YEFIRMPDST GFGDYSESGQ VIPVTFRGER GSYTLAMFLD DATA SEQUENCE DQPPLAGGRE LWGFPKKAGK PRLEVHQDTL VGSLDFGPVR IATGTMGYKY DATA SEQUENCE EALDRSALLA SLAEPNFLLK IIPHVDGSPR ICELVRYHTT DVAIKGAWSA DATA SEQUENCE PGSLELHPHA LAPVAALPVL EVLSARHFVC DLTLDLGTVV FDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 0.972 121.373 120.400 0.001 0.000 2.258 2 K HA 0.207 4.525 4.320 -0.003 0.000 0.264 2 K C 1.173 177.775 176.600 0.002 0.000 1.007 2 K CA -0.010 56.278 56.287 0.001 0.000 0.941 2 K CB 0.838 33.339 32.500 0.001 0.000 0.966 2 K HN 0.164 nan 8.250 nan 0.000 0.480 3 Q N 0.913 120.715 119.800 0.003 0.000 2.173 3 Q HA -0.320 4.018 4.340 -0.003 0.000 0.208 3 Q C 1.894 177.897 176.000 0.005 0.000 0.989 3 Q CA 1.713 57.518 55.803 0.004 0.000 0.872 3 Q CB -0.077 28.663 28.738 0.004 0.000 0.909 3 Q HN 0.451 nan 8.270 nan 0.000 0.420 4 Q N 1.039 120.842 119.800 0.004 0.000 2.123 4 Q HA -0.144 4.194 4.340 -0.003 0.000 0.199 4 Q C 1.300 177.303 176.000 0.004 0.000 0.966 4 Q CA 1.527 57.332 55.803 0.004 0.000 0.845 4 Q CB 0.187 28.926 28.738 0.003 0.000 0.907 4 Q HN 0.418 nan 8.270 nan 0.000 0.439 5 E N -0.968 119.233 120.200 0.003 0.000 2.208 5 E HA -0.093 4.255 4.350 -0.003 0.000 0.193 5 E C 1.883 178.486 176.600 0.005 0.000 0.988 5 E CA 0.962 57.363 56.400 0.002 0.000 0.828 5 E CB 0.156 29.856 29.700 0.000 0.000 0.763 5 E HN 0.161 nan 8.360 nan 0.000 0.478 6 V N 1.093 121.011 119.914 0.006 0.000 2.307 6 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 6 V C 2.372 178.473 176.094 0.012 0.000 1.045 6 V CA 1.729 64.033 62.300 0.008 0.000 1.024 6 V CB -0.424 31.402 31.823 0.006 0.000 0.651 6 V HN 0.159 nan 8.190 nan 0.000 0.449 7 R N -0.521 119.986 120.500 0.011 0.000 2.096 7 R HA -0.262 4.076 4.340 -0.003 0.000 0.240 7 R C 2.471 178.782 176.300 0.019 0.000 1.139 7 R CA 2.251 58.359 56.100 0.014 0.000 0.952 7 R CB -0.235 30.072 30.300 0.012 0.000 0.854 7 R HN 0.561 nan 8.270 nan 0.000 0.436 8 Q N -0.509 119.300 119.800 0.014 0.000 2.046 8 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 8 Q C 2.084 178.094 176.000 0.017 0.000 0.975 8 Q CA 1.486 57.297 55.803 0.013 0.000 0.836 8 Q CB 0.164 28.906 28.738 0.006 0.000 0.896 8 Q HN 0.246 nan 8.270 nan 0.000 0.428 9 R N -0.129 120.380 120.500 0.016 0.000 2.153 9 R HA 0.142 4.480 4.340 -0.003 0.000 0.218 9 R C 0.441 176.769 176.300 0.047 0.000 1.072 9 R CA 0.295 56.407 56.100 0.019 0.000 0.990 9 R CB -0.028 30.278 30.300 0.009 0.000 0.889 9 R HN 0.111 nan 8.270 nan 0.000 0.452 10 A N 0.631 123.479 122.820 0.046 0.000 2.584 10 A HA -0.052 4.266 4.320 -0.003 0.000 0.239 10 A C 0.254 177.919 177.584 0.134 0.000 1.043 10 A CA 0.638 52.710 52.037 0.058 0.000 0.756 10 A CB -0.018 18.999 19.000 0.029 0.000 0.963 10 A HN 0.484 nan 8.150 nan 0.000 0.511 11 F N 1.851 121.761 119.950 -0.068 0.000 1.868 11 F HA 0.560 5.084 4.527 -0.004 0.000 0.245 11 F C 0.582 176.303 175.800 -0.132 0.000 1.114 11 F CA 0.688 58.637 58.000 -0.085 0.000 1.261 11 F CB 0.028 38.967 39.000 -0.102 0.000 1.620 11 F HN 0.805 nan 8.300 nan 0.000 0.567 12 A N 1.368 123.965 122.820 -0.372 0.000 2.556 12 A HA 0.673 4.991 4.320 -0.003 0.000 0.294 12 A C -1.135 176.307 177.584 -0.237 0.000 1.091 12 A CA -0.772 50.945 52.037 -0.533 0.000 0.704 12 A CB 1.191 19.474 19.000 -1.195 0.000 1.300 12 A HN 0.249 nan 8.150 nan 0.000 0.406 13 M N 2.610 122.116 119.600 -0.156 0.000 2.242 13 M HA 0.308 4.786 4.480 -0.003 0.000 0.344 13 M C -2.080 174.188 176.300 -0.053 0.000 1.140 13 M CA -1.403 53.855 55.300 -0.069 0.000 1.160 13 M CB 0.567 33.150 32.600 -0.028 0.000 1.491 13 M HN 0.451 nan 8.290 nan 0.000 0.459 14 P HA 0.023 nan 4.420 nan 0.000 0.275 14 P C 0.427 177.714 177.300 -0.022 0.000 1.227 14 P CA -0.340 62.748 63.100 -0.018 0.000 0.781 14 P CB 0.753 32.450 31.700 -0.005 0.000 0.906 15 L N 4.092 125.306 121.223 -0.016 0.000 2.030 15 L HA -0.268 4.070 4.340 -0.003 0.000 0.222 15 L C 2.088 178.958 176.870 -0.001 0.000 1.082 15 L CA 3.307 58.143 54.840 -0.007 0.000 0.785 15 L CB -1.704 40.353 42.059 -0.003 0.000 0.895 15 L HN 0.559 nan 8.230 nan 0.000 0.439 16 T N -4.873 109.679 114.554 -0.003 0.000 3.113 16 T HA 0.078 4.426 4.350 -0.003 0.000 0.256 16 T C 1.047 175.746 174.700 -0.002 0.000 1.131 16 T CA 0.583 62.682 62.100 -0.002 0.000 1.074 16 T CB -0.202 68.665 68.868 -0.002 0.000 0.944 16 T HN 0.342 nan 8.240 nan 0.000 0.516 17 S N 2.403 118.103 115.700 -0.001 0.000 2.606 17 S HA 0.365 4.833 4.470 -0.003 0.000 0.156 17 S C -3.022 171.580 174.600 0.002 0.000 1.308 17 S CA -1.108 57.093 58.200 0.003 0.000 1.228 17 S CB 0.392 63.597 63.200 0.007 0.000 1.568 17 S HN 0.165 nan 8.310 nan 0.000 0.397 18 P HA 0.168 nan 4.420 nan 0.000 0.267 18 P C 0.939 178.220 177.300 -0.033 0.000 1.200 18 P CA 0.031 63.101 63.100 -0.050 0.000 0.772 18 P CB 0.660 32.334 31.700 -0.043 0.000 0.855 19 A N 2.964 125.756 122.820 -0.046 0.000 2.070 19 A HA 0.018 4.336 4.320 -0.003 0.000 0.220 19 A C 0.753 178.521 177.584 0.307 0.000 1.159 19 A CA 1.135 53.246 52.037 0.124 0.000 0.656 19 A CB -1.095 18.027 19.000 0.204 0.000 0.800 19 A HN 0.650 nan 8.150 nan 0.000 0.453 20 F N -3.669 116.411 119.950 0.217 0.000 2.641 20 F HA 0.736 5.261 4.527 -0.004 0.000 0.308 20 F C -3.287 172.754 175.800 0.402 0.000 1.105 20 F CA -3.012 55.182 58.000 0.323 0.000 0.964 20 F CB 1.059 40.322 39.000 0.438 0.000 1.294 20 F HN -0.211 nan 8.300 nan 0.000 0.442 21 P HA 0.521 nan 4.420 nan 0.000 0.281 21 P C -2.942 174.525 177.300 0.278 0.000 1.281 21 P CA -1.927 61.289 63.100 0.194 0.000 0.811 21 P CB 1.171 32.887 31.700 0.027 0.000 1.154 22 P HA 0.211 nan 4.420 nan 0.000 0.276 22 P C 0.556 177.578 177.300 -0.463 0.000 1.261 22 P CA -0.059 62.820 63.100 -0.368 0.000 0.800 22 P CB 0.122 31.351 31.700 -0.785 0.000 1.066 23 G N 0.342 108.699 108.800 -0.738 0.000 2.485 23 G HA2 0.378 4.336 3.960 -0.003 0.000 0.260 23 G HA3 0.378 4.336 3.960 -0.003 0.000 0.260 23 G C -2.003 172.608 174.900 -0.482 0.000 1.459 23 G CA -0.654 43.790 45.100 -1.093 0.000 1.060 23 G HN 0.429 nan 8.290 nan 0.000 0.546 24 P HA 0.203 nan 4.420 nan 0.000 0.271 24 P C -1.448 175.646 177.300 -0.343 0.000 1.216 24 P CA -0.076 62.873 63.100 -0.252 0.000 0.776 24 P CB 0.294 31.957 31.700 -0.062 0.000 0.881 25 Y N 1.667 122.069 120.300 0.169 0.000 2.556 25 Y HA 0.350 4.898 4.550 -0.003 0.000 0.352 25 Y C 1.169 177.149 175.900 0.133 0.000 1.006 25 Y CA -0.411 57.769 58.100 0.133 0.000 1.277 25 Y CB 0.386 39.098 38.460 0.420 0.000 1.136 25 Y HN 0.217 nan 8.280 nan 0.000 0.523 26 R N 3.042 123.547 120.500 0.009 0.000 2.294 26 R HA 0.526 4.864 4.340 -0.003 0.000 0.319 26 R C -1.925 174.264 176.300 -0.185 0.000 0.984 26 R CA -0.998 55.122 56.100 0.034 0.000 0.861 26 R CB 0.211 30.518 30.300 0.012 0.000 1.104 26 R HN 0.407 nan 8.270 nan 0.000 0.451 27 F N 3.915 123.948 119.950 0.139 0.000 2.426 27 F HA 0.437 4.961 4.527 -0.004 0.000 0.348 27 F C -0.373 175.481 175.800 0.090 0.000 1.124 27 F CA -0.831 57.236 58.000 0.113 0.000 1.008 27 F CB 1.906 40.971 39.000 0.108 0.000 1.139 27 F HN 0.087 nan 8.300 nan 0.000 0.452 28 V N 4.078 124.098 119.914 0.178 0.000 2.417 28 V HA 0.292 4.410 4.120 -0.003 0.000 0.291 28 V C -0.178 175.995 176.094 0.132 0.000 1.024 28 V CA -1.183 61.199 62.300 0.136 0.000 0.861 28 V CB 1.397 33.269 31.823 0.081 0.000 0.985 28 V HN 0.838 nan 8.190 nan 0.000 0.436 29 N N 3.163 121.944 118.700 0.134 0.000 2.725 29 N HA -0.179 4.559 4.740 -0.003 0.000 0.251 29 N C 0.348 175.925 175.510 0.112 0.000 1.031 29 N CA 0.752 53.877 53.050 0.125 0.000 0.720 29 N CB -0.552 37.994 38.487 0.099 0.000 0.930 29 N HN 0.905 nan 8.380 nan 0.000 0.543 30 R N 0.089 120.670 120.500 0.134 0.000 2.491 30 R HA 0.346 4.684 4.340 -0.003 0.000 0.283 30 R C 0.133 176.462 176.300 0.048 0.000 1.072 30 R CA -0.093 56.025 56.100 0.029 0.000 1.048 30 R CB 1.250 31.508 30.300 -0.071 0.000 0.983 30 R HN 0.323 nan 8.270 nan 0.000 0.450 31 E N 2.987 123.145 120.200 -0.070 0.000 2.191 31 E HA 0.225 4.573 4.350 -0.003 0.000 0.263 31 E C -1.569 174.953 176.600 -0.130 0.000 0.881 31 E CA -0.830 55.583 56.400 0.023 0.000 0.757 31 E CB 1.008 30.772 29.700 0.106 0.000 1.147 31 E HN 0.557 nan 8.360 nan 0.000 0.414 32 Y N 3.106 123.232 120.300 -0.289 0.000 2.352 32 Y HA 0.349 4.897 4.550 -0.002 0.000 0.339 32 Y C 0.150 175.965 175.900 -0.142 0.000 0.992 32 Y CA -0.789 57.083 58.100 -0.381 0.000 1.100 32 Y CB 1.791 39.626 38.460 -1.043 0.000 1.192 32 Y HN 0.462 nan 8.280 nan 0.000 0.458 33 M N 5.599 125.276 119.600 0.129 0.000 2.114 33 M HA 0.568 5.046 4.480 -0.003 0.000 0.332 33 M C -1.852 174.622 176.300 0.289 0.000 1.014 33 M CA -0.280 55.134 55.300 0.191 0.000 0.956 33 M CB 0.469 33.151 32.600 0.135 0.000 1.551 33 M HN 0.621 nan 8.290 nan 0.000 0.427 34 I N 6.386 127.126 120.570 0.283 0.000 2.389 34 I HA 0.385 4.553 4.170 -0.003 0.000 0.288 34 I C -0.931 175.347 176.117 0.268 0.000 0.999 34 I CA -0.628 60.837 61.300 0.276 0.000 1.129 34 I CB 1.765 39.927 38.000 0.269 0.000 1.288 34 I HN 0.664 nan 8.210 nan 0.000 0.444 35 I N 5.602 126.354 120.570 0.303 0.000 2.330 35 I HA 0.226 4.394 4.170 -0.003 0.000 0.289 35 I C 0.063 176.355 176.117 0.291 0.000 1.001 35 I CA -0.045 61.425 61.300 0.282 0.000 1.193 35 I CB 1.585 39.759 38.000 0.291 0.000 1.345 35 I HN 0.501 nan 8.210 nan 0.000 0.461 36 T N 6.463 121.143 114.554 0.209 0.000 2.771 36 T HA 0.434 4.782 4.350 -0.003 0.000 0.291 36 T C -0.747 174.069 174.700 0.192 0.000 0.954 36 T CA -0.218 61.969 62.100 0.144 0.000 1.045 36 T CB 0.249 69.167 68.868 0.083 0.000 0.917 36 T HN 0.420 nan 8.240 nan 0.000 0.484 37 Y N 0.786 121.130 120.300 0.074 0.000 2.512 37 Y HA 0.696 5.245 4.550 -0.003 0.000 0.348 37 Y C -0.285 175.641 175.900 0.045 0.000 0.990 37 Y CA -1.722 56.409 58.100 0.052 0.000 1.033 37 Y CB 1.227 39.713 38.460 0.044 0.000 1.259 37 Y HN 0.466 nan 8.280 nan 0.000 0.461 38 R N 2.276 122.883 120.500 0.178 0.000 2.340 38 R HA 0.495 4.833 4.340 -0.003 0.000 0.300 38 R C -0.686 175.724 176.300 0.183 0.000 1.069 38 R CA 0.061 56.221 56.100 0.100 0.000 0.984 38 R CB 1.001 31.350 30.300 0.082 0.000 1.003 38 R HN 1.018 nan 8.270 nan 0.000 0.459 39 T N 1.170 115.785 114.554 0.102 0.000 2.883 39 T HA 0.103 4.451 4.350 -0.003 0.000 0.284 39 T C -1.232 173.515 174.700 0.079 0.000 1.041 39 T CA -0.709 61.478 62.100 0.145 0.000 1.007 39 T CB 1.244 70.204 68.868 0.153 0.000 1.220 39 T HN 0.673 nan 8.240 nan 0.000 0.552 40 D N 1.712 122.158 120.400 0.076 0.000 2.382 40 D HA 0.177 4.816 4.640 -0.003 0.000 0.259 40 D C -1.217 175.106 176.300 0.038 0.000 1.224 40 D CA -1.842 52.187 54.000 0.048 0.000 0.894 40 D CB 1.314 42.141 40.800 0.045 0.000 1.127 40 D HN 0.147 nan 8.370 nan 0.000 0.487 41 P HA -0.172 nan 4.420 nan 0.000 0.218 41 P C 1.056 178.366 177.300 0.017 0.000 1.148 41 P CA 1.174 64.284 63.100 0.017 0.000 0.822 41 P CB 0.034 31.741 31.700 0.011 0.000 0.784 42 A N 0.420 123.251 122.820 0.018 0.000 2.024 42 A HA -0.078 4.240 4.320 -0.003 0.000 0.220 42 A C 2.406 180.003 177.584 0.022 0.000 1.164 42 A CA 2.076 54.123 52.037 0.017 0.000 0.643 42 A CB -1.346 17.663 19.000 0.016 0.000 0.806 42 A HN 0.268 nan 8.150 nan 0.000 0.451 43 A N -0.550 122.288 122.820 0.031 0.000 1.975 43 A HA 0.161 4.479 4.320 -0.003 0.000 0.215 43 A C 2.024 179.633 177.584 0.043 0.000 1.170 43 A CA 1.019 53.080 52.037 0.040 0.000 0.656 43 A CB -0.394 18.638 19.000 0.053 0.000 0.821 43 A HN 0.463 nan 8.150 nan 0.000 0.449 44 I N -0.338 120.254 120.570 0.036 0.000 2.163 44 I HA -0.225 3.944 4.170 -0.003 0.000 0.240 44 I C 2.398 178.529 176.117 0.025 0.000 1.081 44 I CA 1.364 62.686 61.300 0.036 0.000 1.353 44 I CB -0.434 37.581 38.000 0.024 0.000 1.054 44 I HN 0.361 nan 8.210 nan 0.000 0.407 45 E N 0.920 121.126 120.200 0.012 0.000 2.147 45 E HA -0.281 4.067 4.350 -0.003 0.000 0.199 45 E C 2.188 178.790 176.600 0.003 0.000 1.005 45 E CA 1.442 57.842 56.400 -0.000 0.000 0.810 45 E CB -0.226 29.474 29.700 -0.001 0.000 0.736 45 E HN 0.547 nan 8.360 nan 0.000 0.460 46 A N 0.679 123.508 122.820 0.015 0.000 2.168 46 A HA -0.068 4.250 4.320 -0.003 0.000 0.215 46 A C 2.146 179.745 177.584 0.024 0.000 1.152 46 A CA 1.275 53.322 52.037 0.017 0.000 0.716 46 A CB -0.051 18.963 19.000 0.022 0.000 0.794 46 A HN 0.238 nan 8.150 nan 0.000 0.465 47 V N -4.331 115.605 119.914 0.036 0.000 3.502 47 V HA 0.433 4.551 4.120 -0.003 0.000 0.288 47 V C 0.325 176.453 176.094 0.057 0.000 1.461 47 V CA -0.386 61.950 62.300 0.061 0.000 1.029 47 V CB -0.427 31.453 31.823 0.096 0.000 0.843 47 V HN 0.163 nan 8.190 nan 0.000 0.438 48 L N 4.547 125.768 121.223 -0.003 0.000 2.278 48 L HA 0.603 4.942 4.340 -0.003 0.000 0.287 48 L C -2.197 174.589 176.870 -0.140 0.000 1.072 48 L CA -1.523 53.251 54.840 -0.109 0.000 0.819 48 L CB 0.935 42.931 42.059 -0.106 0.000 1.176 48 L HN 0.166 nan 8.230 nan 0.000 0.435 49 P HA 0.201 nan 4.420 nan 0.000 0.292 49 P C -0.793 176.430 177.300 -0.129 0.000 1.326 49 P CA -0.498 62.524 63.100 -0.131 0.000 0.787 49 P CB 0.759 32.390 31.700 -0.116 0.000 0.903 50 E N 4.616 124.771 120.200 -0.075 0.000 2.436 50 E HA -0.006 4.342 4.350 -0.003 0.000 0.262 50 E C -1.197 175.323 176.600 -0.132 0.000 1.063 50 E CA -1.188 55.148 56.400 -0.107 0.000 0.944 50 E CB 0.354 30.010 29.700 -0.074 0.000 0.950 50 E HN 0.430 nan 8.360 nan 0.000 0.444 51 P HA -0.013 nan 4.420 nan 0.000 0.242 51 P C -0.147 177.057 177.300 -0.161 0.000 1.197 51 P CA 0.230 63.143 63.100 -0.311 0.000 0.765 51 P CB 0.192 31.600 31.700 -0.488 0.000 0.936 52 L N 1.082 122.181 121.223 -0.207 0.000 2.455 52 L HA 0.097 4.435 4.340 -0.003 0.000 0.272 52 L C 0.823 177.601 176.870 -0.154 0.000 1.174 52 L CA 0.838 55.549 54.840 -0.214 0.000 0.869 52 L CB -0.155 41.682 42.059 -0.370 0.000 1.130 52 L HN -0.016 nan 8.230 nan 0.000 0.474 53 Q N 3.343 123.075 119.800 -0.114 0.000 2.282 53 Q HA 0.346 4.684 4.340 -0.003 0.000 0.260 53 Q C -0.195 175.766 176.000 -0.064 0.000 0.964 53 Q CA -0.642 55.111 55.803 -0.084 0.000 0.880 53 Q CB 2.204 30.899 28.738 -0.072 0.000 1.286 53 Q HN 0.603 nan 8.270 nan 0.000 0.445 54 M N 1.238 120.807 119.600 -0.052 0.000 2.250 54 M HA 0.223 4.701 4.480 -0.003 0.000 0.325 54 M C -0.244 176.045 176.300 -0.018 0.000 1.084 54 M CA 0.396 55.678 55.300 -0.030 0.000 1.161 54 M CB 0.547 33.132 32.600 -0.025 0.000 1.481 54 M HN 0.823 nan 8.290 nan 0.000 0.449 55 A N 2.524 125.341 122.820 -0.006 0.000 3.969 55 A HA 0.552 4.870 4.320 -0.003 0.000 0.168 55 A C -0.994 176.589 177.584 -0.002 0.000 0.806 55 A CA -0.600 51.436 52.037 -0.001 0.000 0.871 55 A CB 0.074 19.079 19.000 0.009 0.000 1.498 55 A HN 0.726 nan 8.150 nan 0.000 0.779 56 E N 1.732 121.931 120.200 -0.001 0.000 2.452 56 E HA 0.245 4.593 4.350 -0.003 0.000 0.261 56 E C -2.312 174.283 176.600 -0.008 0.000 0.987 56 E CA -1.156 55.242 56.400 -0.003 0.000 0.926 56 E CB -0.194 29.505 29.700 -0.003 0.000 0.934 56 E HN 0.296 nan 8.360 nan 0.000 0.452 57 P HA -0.016 nan 4.420 nan 0.000 0.232 57 P C -0.749 176.532 177.300 -0.030 0.000 1.738 57 P CA 0.060 63.154 63.100 -0.010 0.000 0.948 57 P CB -0.412 31.290 31.700 0.004 0.000 1.943 58 V N -1.351 118.529 119.914 -0.057 0.000 2.864 58 V HA 0.688 4.806 4.120 -0.003 0.000 0.314 58 V C -0.578 175.394 176.094 -0.203 0.000 1.073 58 V CA -1.085 61.142 62.300 -0.122 0.000 0.956 58 V CB 2.589 34.369 31.823 -0.071 0.000 1.023 58 V HN -0.137 nan 8.190 nan 0.000 0.435 59 V N 3.993 123.643 119.914 -0.440 0.000 2.495 59 V HA 0.597 4.715 4.120 -0.003 0.000 0.298 59 V C 0.008 175.900 176.094 -0.337 0.000 1.031 59 V CA -0.735 61.275 62.300 -0.483 0.000 0.871 59 V CB 1.783 33.083 31.823 -0.872 0.000 0.988 59 V HN 0.964 nan 8.190 nan 0.000 0.432 60 R N 3.339 123.769 120.500 -0.116 0.000 2.198 60 R HA 0.392 4.730 4.340 -0.003 0.000 0.339 60 R C -1.369 174.960 176.300 0.048 0.000 1.020 60 R CA -0.513 55.591 56.100 0.007 0.000 0.864 60 R CB 1.107 31.418 30.300 0.019 0.000 1.105 60 R HN 0.710 nan 8.270 nan 0.000 0.463 61 Y N 3.462 123.811 120.300 0.082 0.000 2.341 61 Y HA 0.114 4.661 4.550 -0.004 0.000 0.340 61 Y C -0.037 175.843 175.900 -0.034 0.000 0.997 61 Y CA -0.577 57.554 58.100 0.053 0.000 1.149 61 Y CB 0.936 39.501 38.460 0.176 0.000 1.171 61 Y HN 0.547 nan 8.280 nan 0.000 0.494 62 E N 4.853 124.731 120.200 -0.536 0.000 2.212 62 E HA 0.493 4.841 4.350 -0.003 0.000 0.268 62 E C -1.946 174.329 176.600 -0.541 0.000 0.902 62 E CA -0.846 55.387 56.400 -0.279 0.000 0.779 62 E CB 1.881 31.499 29.700 -0.137 0.000 1.172 62 E HN 0.439 nan 8.360 nan 0.000 0.409 63 F N 2.014 121.959 119.950 -0.009 0.000 2.477 63 F HA 0.484 5.010 4.527 -0.003 0.000 0.335 63 F C -0.371 175.333 175.800 -0.160 0.000 1.130 63 F CA -0.793 57.183 58.000 -0.041 0.000 0.948 63 F CB 1.454 40.467 39.000 0.022 0.000 1.154 63 F HN 0.345 nan 8.300 nan 0.000 0.439 64 I N 3.986 124.491 120.570 -0.107 0.000 2.447 64 I HA 0.449 4.617 4.170 -0.003 0.000 0.287 64 I C -0.384 175.581 176.117 -0.252 0.000 1.023 64 I CA -0.969 60.125 61.300 -0.343 0.000 1.083 64 I CB 1.494 39.098 38.000 -0.659 0.000 1.245 64 I HN 0.371 nan 8.210 nan 0.000 0.434 65 R N 6.122 126.492 120.500 -0.218 0.000 2.308 65 R HA 0.543 4.881 4.340 -0.003 0.000 0.305 65 R C -0.795 175.360 176.300 -0.240 0.000 1.053 65 R CA -0.364 55.632 56.100 -0.175 0.000 0.957 65 R CB 1.281 31.532 30.300 -0.082 0.000 1.022 65 R HN 0.629 nan 8.270 nan 0.000 0.461 66 M N 5.827 125.247 119.600 -0.301 0.000 2.066 66 M HA 0.225 4.703 4.480 -0.003 0.000 0.264 66 M C -1.559 174.652 176.300 -0.149 0.000 0.886 66 M CA -1.463 53.680 55.300 -0.261 0.000 0.810 66 M CB 2.254 34.544 32.600 -0.518 0.000 1.451 66 M HN 0.210 nan 8.290 nan 0.000 0.373 67 P HA -0.009 nan 4.420 nan 0.000 0.233 67 P C -0.355 176.964 177.300 0.031 0.000 1.167 67 P CA 1.132 64.232 63.100 0.000 0.000 0.770 67 P CB 0.308 32.017 31.700 0.014 0.000 0.837 68 D N -0.226 120.197 120.400 0.038 0.000 2.323 68 D HA 0.247 4.885 4.640 -0.003 0.000 0.242 68 D C -1.290 174.999 176.300 -0.017 0.000 1.347 68 D CA -0.374 53.644 54.000 0.030 0.000 0.988 68 D CB 0.570 41.389 40.800 0.032 0.000 1.314 68 D HN -0.242 nan 8.370 nan 0.000 0.564 69 S N 1.626 117.299 115.700 -0.045 0.000 2.707 69 S HA 0.412 4.880 4.470 -0.003 0.000 0.303 69 S C -0.093 174.402 174.600 -0.175 0.000 1.132 69 S CA -0.911 57.123 58.200 -0.276 0.000 1.046 69 S CB 1.344 64.517 63.200 -0.044 0.000 1.004 69 S HN 0.461 nan 8.310 nan 0.000 0.483 70 T N 0.212 114.597 114.554 -0.282 0.000 2.902 70 T HA 0.471 4.819 4.350 -0.003 0.000 0.301 70 T C 1.501 176.043 174.700 -0.263 0.000 1.012 70 T CA 0.375 62.355 62.100 -0.200 0.000 1.151 70 T CB 0.407 69.162 68.868 -0.189 0.000 0.946 70 T HN 1.463 nan 8.240 nan 0.000 0.542 71 G N 2.316 111.011 108.800 -0.177 0.000 2.267 71 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.257 71 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.257 71 G C 0.426 175.261 174.900 -0.108 0.000 0.998 71 G CA 0.476 45.462 45.100 -0.191 0.000 0.620 71 G HN 0.666 nan 8.290 nan 0.000 0.529 72 F N 0.479 120.508 119.950 0.131 0.000 2.553 72 F HA 0.503 5.028 4.527 -0.004 0.000 0.282 72 F C 2.038 177.900 175.800 0.103 0.000 1.089 72 F CA 1.203 59.260 58.000 0.094 0.000 1.411 72 F CB -0.118 38.941 39.000 0.097 0.000 1.125 72 F HN 1.066 nan 8.300 nan 0.000 0.610 73 G N 0.091 109.075 108.800 0.307 0.000 2.501 73 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.213 73 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.213 73 G C -1.413 173.660 174.900 0.290 0.000 1.158 73 G CA -0.194 45.045 45.100 0.233 0.000 1.079 73 G HN 0.220 nan 8.290 nan 0.000 0.586 74 D N 0.631 121.191 120.400 0.266 0.000 2.471 74 D HA 0.641 5.279 4.640 -0.003 0.000 0.245 74 D C -0.360 176.101 176.300 0.269 0.000 1.116 74 D CA -0.300 53.819 54.000 0.198 0.000 0.853 74 D CB 0.646 41.512 40.800 0.109 0.000 1.123 74 D HN 0.880 nan 8.370 nan 0.000 0.540 75 Y N -0.097 120.234 120.300 0.051 0.000 2.744 75 Y HA 0.750 5.297 4.550 -0.004 0.000 0.330 75 Y C -1.301 174.600 175.900 0.000 0.000 1.263 75 Y CA -1.045 57.066 58.100 0.019 0.000 1.065 75 Y CB 0.893 39.354 38.460 0.001 0.000 1.306 75 Y HN 0.093 nan 8.280 nan 0.000 0.459 76 S N 0.661 116.408 115.700 0.078 0.000 2.599 76 S HA 0.542 5.010 4.470 -0.003 0.000 0.287 76 S C -1.674 172.958 174.600 0.053 0.000 1.105 76 S CA -0.877 57.306 58.200 -0.028 0.000 0.899 76 S CB 2.120 65.332 63.200 0.020 0.000 1.100 76 S HN 0.696 nan 8.310 nan 0.000 0.482 77 E N 0.716 120.895 120.200 -0.035 0.000 2.340 77 E HA 0.597 4.945 4.350 -0.003 0.000 0.273 77 E C -1.675 174.894 176.600 -0.052 0.000 0.891 77 E CA -0.376 55.999 56.400 -0.041 0.000 0.757 77 E CB 2.314 31.924 29.700 -0.151 0.000 1.231 77 E HN 0.521 nan 8.360 nan 0.000 0.439 78 S N 1.192 116.872 115.700 -0.033 0.000 2.548 78 S HA 0.935 5.403 4.470 -0.003 0.000 0.286 78 S C -0.886 173.597 174.600 -0.196 0.000 1.098 78 S CA 0.068 58.164 58.200 -0.174 0.000 0.930 78 S CB 1.489 64.650 63.200 -0.064 0.000 1.070 78 S HN 0.687 nan 8.310 nan 0.000 0.480 79 G N 1.782 110.250 108.800 -0.554 0.000 2.579 79 G HA2 0.450 4.408 3.960 -0.003 0.000 0.292 79 G HA3 0.450 4.408 3.960 -0.003 0.000 0.292 79 G C -2.178 172.321 174.900 -0.669 0.000 1.484 79 G CA -0.581 44.252 45.100 -0.445 0.000 0.813 79 G HN 0.623 nan 8.290 nan 0.000 0.515 80 Q N -0.119 119.485 119.800 -0.327 0.000 2.347 80 Q HA 0.572 4.910 4.340 -0.003 0.000 0.262 80 Q C -0.768 175.155 176.000 -0.128 0.000 0.980 80 Q CA -0.776 54.921 55.803 -0.176 0.000 0.867 80 Q CB 2.521 31.271 28.738 0.020 0.000 1.242 80 Q HN 0.661 nan 8.270 nan 0.000 0.453 81 V N 4.112 123.967 119.914 -0.099 0.000 2.735 81 V HA 0.680 4.798 4.120 -0.003 0.000 0.310 81 V C -1.393 174.687 176.094 -0.024 0.000 1.061 81 V CA -0.628 61.637 62.300 -0.059 0.000 0.913 81 V CB 1.836 33.632 31.823 -0.046 0.000 1.005 81 V HN 0.741 nan 8.190 nan 0.000 0.428 82 I N 7.421 128.007 120.570 0.028 0.000 2.498 82 I HA 0.539 4.707 4.170 -0.003 0.000 0.290 82 I C -2.398 173.767 176.117 0.079 0.000 1.032 82 I CA -2.224 59.104 61.300 0.048 0.000 1.073 82 I CB 3.109 41.164 38.000 0.092 0.000 1.251 82 I HN 0.575 nan 8.210 nan 0.000 0.426 83 P HA 0.195 nan 4.420 nan 0.000 0.276 83 P C -1.018 176.320 177.300 0.064 0.000 1.230 83 P CA 0.005 63.136 63.100 0.053 0.000 0.776 83 P CB 1.137 32.851 31.700 0.023 0.000 0.888 84 V N -0.123 119.844 119.914 0.088 0.000 3.181 84 V HA 0.868 4.986 4.120 -0.003 0.000 0.308 84 V C -0.448 175.690 176.094 0.072 0.000 1.214 84 V CA -0.929 61.406 62.300 0.059 0.000 1.053 84 V CB 1.699 33.544 31.823 0.037 0.000 1.069 84 V HN 0.667 nan 8.190 nan 0.000 0.441 85 T N -0.501 114.066 114.554 0.022 0.000 2.887 85 T HA 0.804 5.152 4.350 -0.003 0.000 0.288 85 T C -1.135 173.558 174.700 -0.013 0.000 1.021 85 T CA -0.315 61.803 62.100 0.031 0.000 1.000 85 T CB 1.818 70.688 68.868 0.004 0.000 1.034 85 T HN 1.343 nan 8.240 nan 0.000 0.467 86 F N 3.462 123.281 119.950 -0.219 0.000 2.579 86 F HA 0.475 5.000 4.527 -0.003 0.000 0.325 86 F C 0.337 176.032 175.800 -0.175 0.000 1.162 86 F CA -0.884 56.905 58.000 -0.353 0.000 0.946 86 F CB 1.089 39.590 39.000 -0.830 0.000 1.211 86 F HN 0.687 nan 8.300 nan 0.000 0.447 87 R N 3.940 124.014 120.500 -0.710 0.000 3.416 87 R HA -0.201 4.137 4.340 -0.003 0.000 0.263 87 R C 0.895 177.056 176.300 -0.231 0.000 1.053 87 R CA 0.834 56.633 56.100 -0.503 0.000 0.705 87 R CB -2.550 27.399 30.300 -0.585 0.000 1.124 87 R HN 1.611 nan 8.270 nan 0.000 0.444 88 G N -0.305 108.402 108.800 -0.155 0.000 2.186 88 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.266 88 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.266 88 G C 0.068 174.955 174.900 -0.021 0.000 0.982 88 G CA 0.904 45.960 45.100 -0.073 0.000 0.670 88 G HN 0.630 nan 8.290 nan 0.000 0.533 89 E N 0.092 120.297 120.200 0.008 0.000 2.227 89 E HA 0.457 4.805 4.350 -0.003 0.000 0.282 89 E C 0.519 177.215 176.600 0.160 0.000 1.015 89 E CA -0.933 55.526 56.400 0.099 0.000 0.823 89 E CB 0.472 30.272 29.700 0.166 0.000 1.081 89 E HN 0.304 nan 8.360 nan 0.000 0.396 90 R N 2.974 123.550 120.500 0.127 0.000 2.265 90 R HA 0.450 4.788 4.340 -0.003 0.000 0.314 90 R C -0.274 176.115 176.300 0.148 0.000 1.053 90 R CA 0.136 56.309 56.100 0.120 0.000 0.931 90 R CB 0.976 31.312 30.300 0.061 0.000 1.024 90 R HN 0.711 nan 8.270 nan 0.000 0.457 91 G N 0.974 109.886 108.800 0.188 0.000 2.604 91 G HA2 0.226 4.184 3.960 -0.003 0.000 0.242 91 G HA3 0.226 4.184 3.960 -0.003 0.000 0.242 91 G C -1.480 173.502 174.900 0.137 0.000 1.208 91 G CA -0.201 44.972 45.100 0.122 0.000 0.912 91 G HN 0.619 nan 8.290 nan 0.000 0.502 92 S N -1.465 114.305 115.700 0.117 0.000 2.570 92 S HA 0.736 5.204 4.470 -0.003 0.000 0.286 92 S C -1.746 173.011 174.600 0.261 0.000 1.099 92 S CA -0.642 57.630 58.200 0.120 0.000 0.913 92 S CB 2.277 65.476 63.200 -0.001 0.000 1.085 92 S HN 1.294 nan 8.310 nan 0.000 0.480 93 Y N 1.366 121.713 120.300 0.077 0.000 2.361 93 Y HA 0.537 5.085 4.550 -0.003 0.000 0.337 93 Y C -0.619 175.307 175.900 0.043 0.000 0.965 93 Y CA -0.535 57.611 58.100 0.077 0.000 1.091 93 Y CB 1.966 40.461 38.460 0.058 0.000 1.182 93 Y HN 0.820 nan 8.280 nan 0.000 0.450 94 T N 8.177 122.448 114.554 -0.471 0.000 2.727 94 T HA 0.136 4.484 4.350 -0.003 0.000 0.298 94 T C 0.880 175.181 174.700 -0.665 0.000 0.942 94 T CA -0.365 61.495 62.100 -0.399 0.000 0.997 94 T CB 0.875 69.656 68.868 -0.145 0.000 0.917 94 T HN 0.694 nan 8.240 nan 0.000 0.487 95 L N 3.356 124.323 121.223 -0.427 0.000 2.127 95 L HA 0.493 4.831 4.340 -0.003 0.000 0.203 95 L C 0.846 177.603 176.870 -0.188 0.000 1.080 95 L CA 1.171 55.841 54.840 -0.285 0.000 0.768 95 L CB -0.384 41.627 42.059 -0.080 0.000 0.924 95 L HN 0.763 nan 8.230 nan 0.000 0.444 96 A N -0.932 121.783 122.820 -0.174 0.000 2.566 96 A HA 0.686 5.004 4.320 -0.003 0.000 0.297 96 A C -1.059 176.351 177.584 -0.290 0.000 1.059 96 A CA -0.478 51.424 52.037 -0.224 0.000 0.691 96 A CB 1.154 20.129 19.000 -0.042 0.000 1.282 96 A HN 0.059 nan 8.150 nan 0.000 0.401 97 M N 0.967 120.251 119.600 -0.527 0.000 2.593 97 M HA 0.712 5.190 4.480 -0.003 0.000 0.290 97 M C -1.773 174.043 176.300 -0.807 0.000 1.244 97 M CA -0.163 54.868 55.300 -0.448 0.000 0.857 97 M CB 2.375 34.781 32.600 -0.323 0.000 1.738 97 M HN 0.618 nan 8.290 nan 0.000 0.461 98 F N 1.818 121.714 119.950 -0.090 0.000 2.574 98 F HA 0.680 5.205 4.527 -0.003 0.000 0.313 98 F C -1.080 174.687 175.800 -0.055 0.000 1.130 98 F CA -0.730 57.250 58.000 -0.033 0.000 0.936 98 F CB 1.628 40.651 39.000 0.038 0.000 1.219 98 F HN 0.246 nan 8.300 nan 0.000 0.445 99 L N 2.262 123.526 121.223 0.067 0.000 2.350 99 L HA 0.501 4.839 4.340 -0.003 0.000 0.260 99 L C -0.153 176.725 176.870 0.013 0.000 1.015 99 L CA -0.619 54.231 54.840 0.017 0.000 0.821 99 L CB 1.912 43.898 42.059 -0.122 0.000 1.370 99 L HN 0.622 nan 8.230 nan 0.000 0.416 100 D N -1.251 119.168 120.400 0.031 0.000 2.593 100 D HA 0.254 4.892 4.640 -0.003 0.000 0.241 100 D C -0.714 175.579 176.300 -0.012 0.000 1.257 100 D CA -0.094 53.913 54.000 0.013 0.000 0.828 100 D CB 0.282 41.109 40.800 0.044 0.000 1.049 100 D HN 0.322 nan 8.370 nan 0.000 0.490 101 D N -0.157 120.186 120.400 -0.095 0.000 2.977 101 D HA 0.110 4.748 4.640 -0.003 0.000 0.220 101 D C 0.562 176.732 176.300 -0.215 0.000 1.267 101 D CA -0.378 53.538 54.000 -0.141 0.000 0.884 101 D CB 2.216 42.899 40.800 -0.195 0.000 1.667 101 D HN -0.198 nan 8.370 nan 0.000 0.536 102 Q N 3.575 123.302 119.800 -0.122 0.000 2.062 102 Q HA 0.196 4.534 4.340 -0.003 0.000 0.196 102 Q C -1.334 174.603 176.000 -0.105 0.000 0.967 102 Q CA 1.573 57.316 55.803 -0.100 0.000 0.832 102 Q CB -0.786 27.934 28.738 -0.031 0.000 0.899 102 Q HN 0.376 nan 8.270 nan 0.000 0.442 103 P HA -0.145 nan 4.420 nan 0.000 0.216 103 P C -1.654 175.540 177.300 -0.177 0.000 1.157 103 P CA 2.397 65.565 63.100 0.113 0.000 0.880 103 P CB -0.996 30.881 31.700 0.294 0.000 0.791 104 P HA -0.060 nan 4.420 nan 0.000 0.225 104 P C 1.709 178.500 177.300 -0.848 0.000 1.156 104 P CA 0.972 63.229 63.100 -1.406 0.000 0.787 104 P CB -0.230 30.440 31.700 -1.717 0.000 0.802 105 L N -0.466 120.431 121.223 -0.544 0.000 2.044 105 L HA -0.027 4.311 4.340 -0.003 0.000 0.205 105 L C 2.516 179.209 176.870 -0.294 0.000 1.075 105 L CA 1.533 56.154 54.840 -0.365 0.000 0.747 105 L CB -0.694 41.216 42.059 -0.248 0.000 0.903 105 L HN -0.085 nan 8.230 nan 0.000 0.435 106 A N -0.348 122.322 122.820 -0.250 0.000 1.873 106 A HA -0.089 4.229 4.320 -0.003 0.000 0.215 106 A C 2.270 179.521 177.584 -0.555 0.000 1.186 106 A CA 1.444 53.362 52.037 -0.198 0.000 0.616 106 A CB -1.401 17.630 19.000 0.051 0.000 0.823 106 A HN 0.497 nan 8.150 nan 0.000 0.442 107 G N -0.398 107.786 108.800 -1.026 0.000 2.446 107 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.217 107 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.217 107 G C 1.579 176.169 174.900 -0.517 0.000 1.168 107 G CA 1.388 45.526 45.100 -1.605 0.000 0.771 107 G HN 0.730 nan 8.290 nan 0.000 0.551 108 G N 0.458 109.066 108.800 -0.320 0.000 2.446 108 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.217 108 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.217 108 G C 1.964 176.953 174.900 0.149 0.000 1.168 108 G CA 0.994 46.108 45.100 0.024 0.000 0.771 108 G HN 0.452 nan 8.290 nan 0.000 0.551 109 R N 0.171 120.643 120.500 -0.047 0.000 2.073 109 R HA -0.022 4.316 4.340 -0.003 0.000 0.234 109 R C 2.586 178.875 176.300 -0.018 0.000 1.134 109 R CA 1.580 57.666 56.100 -0.024 0.000 0.952 109 R CB -0.256 30.007 30.300 -0.061 0.000 0.850 109 R HN 0.435 nan 8.270 nan 0.000 0.433 110 E N -0.117 120.040 120.200 -0.072 0.000 2.230 110 E HA -0.099 4.250 4.350 -0.003 0.000 0.192 110 E C 1.571 178.154 176.600 -0.027 0.000 0.987 110 E CA 0.443 56.830 56.400 -0.021 0.000 0.841 110 E CB 0.223 29.963 29.700 0.067 0.000 0.783 110 E HN 0.078 nan 8.360 nan 0.000 0.481 111 L N -0.759 120.419 121.223 -0.075 0.000 2.265 111 L HA 0.101 4.439 4.340 -0.003 0.000 0.195 111 L C 1.490 178.233 176.870 -0.212 0.000 1.083 111 L CA 1.223 55.957 54.840 -0.177 0.000 0.798 111 L CB -0.175 41.687 42.059 -0.329 0.000 0.989 111 L HN 0.183 nan 8.230 nan 0.000 0.472 112 W N -0.233 121.005 121.300 -0.103 0.000 2.704 112 W HA 0.346 5.004 4.660 -0.003 0.000 0.266 112 W C 1.129 177.492 176.519 -0.260 0.000 1.266 112 W CA 0.666 57.876 57.345 -0.226 0.000 1.377 112 W CB -0.293 28.846 29.460 -0.536 0.000 1.082 112 W HN 0.406 nan 8.180 nan 0.000 0.608 113 G N 0.969 109.796 108.800 0.046 0.000 2.203 113 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.231 113 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.231 113 G C -0.444 174.398 174.900 -0.098 0.000 1.058 113 G CA -0.681 44.407 45.100 -0.020 0.000 0.781 113 G HN 0.001 nan 8.290 nan 0.000 0.496 114 F N 0.634 120.554 119.950 -0.050 0.000 2.484 114 F HA 0.374 4.900 4.527 -0.002 0.000 0.360 114 F C -0.661 175.042 175.800 -0.161 0.000 1.101 114 F CA -1.487 56.422 58.000 -0.151 0.000 1.251 114 F CB 0.901 39.747 39.000 -0.257 0.000 1.132 114 F HN -0.023 nan 8.300 nan 0.000 0.570 115 P HA 0.017 nan 4.420 nan 0.000 0.237 115 P C -0.775 176.417 177.300 -0.180 0.000 1.723 115 P CA -0.057 62.984 63.100 -0.098 0.000 0.882 115 P CB -0.296 31.320 31.700 -0.140 0.000 1.810 116 K N 1.195 121.498 120.400 -0.162 0.000 2.350 116 K HA 0.218 4.536 4.320 -0.003 0.000 0.279 116 K C 0.611 177.073 176.600 -0.229 0.000 1.027 116 K CA 0.063 56.201 56.287 -0.247 0.000 0.969 116 K CB 0.906 33.267 32.500 -0.232 0.000 0.954 116 K HN 0.162 nan 8.250 nan 0.000 0.474 117 K N 0.700 120.918 120.400 -0.302 0.000 2.346 117 K HA 0.551 4.869 4.320 -0.003 0.000 0.238 117 K C -0.925 175.685 176.600 0.017 0.000 1.039 117 K CA -1.028 55.198 56.287 -0.102 0.000 0.861 117 K CB 1.916 34.411 32.500 -0.008 0.000 1.278 117 K HN 0.613 nan 8.250 nan 0.000 0.460 118 A N 0.307 123.178 122.820 0.085 0.000 2.316 118 A HA 0.771 5.089 4.320 -0.003 0.000 0.284 118 A C -0.082 177.511 177.584 0.016 0.000 1.115 118 A CA 0.127 52.170 52.037 0.009 0.000 0.812 118 A CB 0.725 19.672 19.000 -0.087 0.000 1.064 118 A HN 0.733 nan 8.150 nan 0.000 0.489 119 G N 0.037 108.841 108.800 0.007 0.000 2.495 119 G HA2 0.498 4.456 3.960 -0.003 0.000 0.294 119 G HA3 0.498 4.456 3.960 -0.003 0.000 0.294 119 G C -1.642 173.255 174.900 -0.005 0.000 1.397 119 G CA -0.753 44.335 45.100 -0.020 0.000 0.790 119 G HN 0.545 nan 8.290 nan 0.000 0.486 120 K N 1.654 122.051 120.400 -0.006 0.000 2.484 120 K HA 0.538 4.856 4.320 -0.003 0.000 0.226 120 K C -2.572 174.067 176.600 0.064 0.000 1.031 120 K CA -1.806 54.492 56.287 0.018 0.000 1.026 120 K CB 1.591 34.086 32.500 -0.008 0.000 1.412 120 K HN 0.204 nan 8.250 nan 0.000 0.492 121 P HA 0.328 nan 4.420 nan 0.000 0.279 121 P C -1.012 176.357 177.300 0.114 0.000 1.239 121 P CA -0.593 62.600 63.100 0.155 0.000 0.789 121 P CB 1.102 32.897 31.700 0.158 0.000 0.933 122 R N 1.678 122.248 120.500 0.117 0.000 2.725 122 R HA 0.749 5.087 4.340 -0.003 0.000 0.277 122 R C -1.407 174.893 176.300 0.000 0.000 0.987 122 R CA -0.958 55.171 56.100 0.048 0.000 0.901 122 R CB 1.809 32.125 30.300 0.027 0.000 1.207 122 R HN 0.316 nan 8.270 nan 0.000 0.463 123 L N 1.097 122.308 121.223 -0.019 0.000 2.482 123 L HA 0.497 4.835 4.340 -0.003 0.000 0.269 123 L C -1.327 175.508 176.870 -0.059 0.000 0.967 123 L CA 0.096 54.894 54.840 -0.070 0.000 0.851 123 L CB 1.740 43.775 42.059 -0.040 0.000 1.242 123 L HN 0.663 nan 8.230 nan 0.000 0.404 124 E N 3.065 123.227 120.200 -0.065 0.000 2.366 124 E HA 0.466 4.814 4.350 -0.003 0.000 0.278 124 E C -1.556 174.967 176.600 -0.128 0.000 0.923 124 E CA -0.825 55.512 56.400 -0.104 0.000 0.761 124 E CB 2.836 32.464 29.700 -0.119 0.000 1.231 124 E HN 0.372 nan 8.360 nan 0.000 0.443 125 V N 2.929 122.718 119.914 -0.208 0.000 2.432 125 V HA 0.158 4.277 4.120 -0.003 0.000 0.271 125 V C -0.664 175.199 176.094 -0.384 0.000 1.046 125 V CA -0.182 61.984 62.300 -0.222 0.000 0.945 125 V CB 0.442 32.093 31.823 -0.286 0.000 0.992 125 V HN 0.563 nan 8.190 nan 0.000 0.471 126 H N 4.604 123.600 119.070 -0.124 0.000 2.683 126 H HA 0.488 5.040 4.556 -0.005 0.000 0.270 126 H C 0.443 175.706 175.328 -0.109 0.000 1.201 126 H CA -0.340 55.646 56.048 -0.104 0.000 1.277 126 H CB 0.910 30.622 29.762 -0.082 0.000 1.400 126 H HN 0.793 nan 8.280 nan 0.000 0.504 127 Q N 0.655 120.404 119.800 -0.085 0.000 1.980 127 Q HA -0.325 4.013 4.340 -0.003 0.000 0.328 127 Q C 1.143 177.068 176.000 -0.125 0.000 1.949 127 Q CA 2.322 58.070 55.803 -0.092 0.000 0.868 127 Q CB -0.949 27.770 28.738 -0.033 0.000 1.785 127 Q HN 0.777 nan 8.270 nan 0.000 0.713 128 D N -0.759 119.609 120.400 -0.054 0.000 2.379 128 D HA 0.151 4.789 4.640 -0.003 0.000 0.208 128 D C -0.151 176.164 176.300 0.024 0.000 1.065 128 D CA 0.828 54.816 54.000 -0.019 0.000 0.848 128 D CB 0.315 41.135 40.800 0.033 0.000 0.949 128 D HN 0.278 nan 8.370 nan 0.000 0.509 129 T N 1.070 115.627 114.554 0.005 0.000 2.824 129 T HA 0.388 4.736 4.350 -0.003 0.000 0.282 129 T C -0.703 174.014 174.700 0.028 0.000 0.993 129 T CA -0.745 61.374 62.100 0.031 0.000 0.967 129 T CB 2.143 71.019 68.868 0.013 0.000 0.960 129 T HN -0.036 nan 8.240 nan 0.000 0.441 130 L N 4.932 126.180 121.223 0.041 0.000 2.325 130 L HA 0.437 4.775 4.340 -0.003 0.000 0.284 130 L C -0.727 176.102 176.870 -0.069 0.000 1.089 130 L CA -0.037 54.794 54.840 -0.015 0.000 0.836 130 L CB 0.049 42.064 42.059 -0.072 0.000 1.184 130 L HN 0.454 nan 8.230 nan 0.000 0.444 131 V N 5.239 125.122 119.914 -0.050 0.000 2.350 131 V HA 0.622 4.740 4.120 -0.003 0.000 0.276 131 V C 0.779 176.701 176.094 -0.286 0.000 1.028 131 V CA -0.431 61.792 62.300 -0.129 0.000 0.860 131 V CB 0.972 32.759 31.823 -0.060 0.000 0.990 131 V HN 0.869 nan 8.190 nan 0.000 0.453 132 G N 3.350 111.797 108.800 -0.589 0.000 2.343 132 G HA2 0.630 4.589 3.960 -0.003 0.000 0.319 132 G HA3 0.630 4.589 3.960 -0.003 0.000 0.319 132 G C -0.211 174.050 174.900 -1.065 0.000 1.126 132 G CA -0.228 44.116 45.100 -1.258 0.000 0.889 132 G HN 0.871 nan 8.290 nan 0.000 0.457 133 S N 0.790 116.202 115.700 -0.480 0.000 2.570 133 S HA 0.741 5.209 4.470 -0.003 0.000 0.286 133 S C -1.243 173.539 174.600 0.303 0.000 1.099 133 S CA -0.891 57.291 58.200 -0.030 0.000 0.913 133 S CB 2.124 65.296 63.200 -0.048 0.000 1.085 133 S HN 0.909 nan 8.310 nan 0.000 0.480 134 L N 1.739 123.149 121.223 0.311 0.000 2.376 134 L HA 0.657 4.995 4.340 -0.003 0.000 0.275 134 L C -1.743 175.169 176.870 0.070 0.000 0.987 134 L CA -0.174 54.784 54.840 0.197 0.000 0.828 134 L CB 1.555 43.726 42.059 0.187 0.000 1.249 134 L HN 0.769 nan 8.230 nan 0.000 0.409 135 D N 4.190 124.612 120.400 0.036 0.000 2.185 135 D HA 0.302 4.940 4.640 -0.003 0.000 0.247 135 D C -1.278 175.021 176.300 -0.001 0.000 1.027 135 D CA 0.160 54.168 54.000 0.013 0.000 0.861 135 D CB 2.142 42.943 40.800 0.001 0.000 1.202 135 D HN 0.406 nan 8.370 nan 0.000 0.453 136 F N 1.578 121.427 119.950 -0.167 0.000 2.366 136 F HA 0.399 4.925 4.527 -0.002 0.000 0.366 136 F C 1.089 176.828 175.800 -0.102 0.000 1.096 136 F CA 0.066 57.935 58.000 -0.219 0.000 1.060 136 F CB 0.546 39.243 39.000 -0.505 0.000 1.282 136 F HN 0.617 nan 8.300 nan 0.000 0.450 137 G N 6.594 115.255 108.800 -0.231 0.000 2.634 137 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.309 137 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.309 137 G C -1.750 173.151 174.900 0.002 0.000 1.265 137 G CA 0.135 45.186 45.100 -0.083 0.000 0.998 137 G HN 0.536 nan 8.290 nan 0.000 0.551 138 P HA 0.375 nan 4.420 nan 0.000 0.257 138 P C -0.151 177.175 177.300 0.044 0.000 1.325 138 P CA 0.302 63.422 63.100 0.033 0.000 0.850 138 P CB 0.232 31.949 31.700 0.028 0.000 1.324 139 V N 1.226 121.195 119.914 0.091 0.000 2.409 139 V HA 0.330 4.448 4.120 -0.003 0.000 0.291 139 V C 0.474 176.595 176.094 0.046 0.000 1.020 139 V CA -1.011 61.340 62.300 0.085 0.000 0.848 139 V CB 1.740 33.693 31.823 0.216 0.000 0.990 139 V HN -0.072 nan 8.190 nan 0.000 0.430 140 R N 4.512 124.992 120.500 -0.034 0.000 2.401 140 R HA 0.299 4.637 4.340 -0.003 0.000 0.299 140 R C 0.602 176.904 176.300 0.003 0.000 1.064 140 R CA 0.295 56.373 56.100 -0.038 0.000 1.000 140 R CB 0.216 30.456 30.300 -0.099 0.000 0.973 140 R HN 0.799 nan 8.270 nan 0.000 0.438 141 I N 0.605 121.217 120.570 0.071 0.000 4.181 141 I HA 0.527 4.695 4.170 -0.003 0.000 0.331 141 I C 0.057 176.234 176.117 0.100 0.000 1.312 141 I CA -0.289 61.074 61.300 0.104 0.000 1.146 141 I CB 0.756 38.733 38.000 -0.039 0.000 1.074 141 I HN 0.449 nan 8.210 nan 0.000 0.402 142 A N 0.728 123.615 122.820 0.111 0.000 2.488 142 A HA 0.775 5.093 4.320 -0.003 0.000 0.295 142 A C -0.686 176.994 177.584 0.160 0.000 1.045 142 A CA -0.299 51.765 52.037 0.045 0.000 0.703 142 A CB 1.314 20.279 19.000 -0.058 0.000 1.271 142 A HN 0.110 nan 8.150 nan 0.000 0.400 143 T N 1.560 116.161 114.554 0.079 0.000 2.906 143 T HA 0.650 4.999 4.350 -0.003 0.000 0.302 143 T C 0.105 174.795 174.700 -0.017 0.000 1.002 143 T CA -0.037 62.075 62.100 0.021 0.000 0.988 143 T CB 1.547 70.418 68.868 0.005 0.000 0.972 143 T HN 1.239 nan 8.240 nan 0.000 0.447 144 G N 1.814 110.548 108.800 -0.110 0.000 2.420 144 G HA2 0.726 4.684 3.960 -0.003 0.000 0.331 144 G HA3 0.726 4.684 3.960 -0.003 0.000 0.331 144 G C -0.391 174.412 174.900 -0.162 0.000 1.168 144 G CA -0.724 44.342 45.100 -0.056 0.000 0.936 144 G HN 0.773 nan 8.290 nan 0.000 0.479 145 T N -1.190 113.319 114.554 -0.076 0.000 2.896 145 T HA 0.802 5.150 4.350 -0.003 0.000 0.297 145 T C -0.435 174.238 174.700 -0.045 0.000 1.108 145 T CA -0.833 61.220 62.100 -0.079 0.000 1.004 145 T CB 2.001 70.828 68.868 -0.068 0.000 1.159 145 T HN 0.466 nan 8.240 nan 0.000 0.499 146 M N 0.970 120.540 119.600 -0.050 0.000 2.520 146 M HA 0.538 5.016 4.480 -0.003 0.000 0.283 146 M C 0.529 176.787 176.300 -0.071 0.000 1.237 146 M CA -0.904 54.364 55.300 -0.055 0.000 0.885 146 M CB 2.559 35.147 32.600 -0.020 0.000 1.727 146 M HN 1.079 nan 8.290 nan 0.000 0.468 147 G N 0.345 109.029 108.800 -0.194 0.000 2.664 147 G HA2 0.147 4.105 3.960 -0.003 0.000 0.242 147 G HA3 0.147 4.105 3.960 -0.003 0.000 0.242 147 G C -1.508 173.398 174.900 0.011 0.000 1.225 147 G CA 0.042 45.007 45.100 -0.224 0.000 0.849 147 G HN 0.650 nan 8.290 nan 0.000 0.581 148 Y N 1.037 121.384 120.300 0.078 0.000 2.535 148 Y HA 0.261 4.810 4.550 -0.002 0.000 0.349 148 Y C 1.078 177.053 175.900 0.125 0.000 0.992 148 Y CA -0.462 57.686 58.100 0.080 0.000 1.248 148 Y CB 0.160 38.640 38.460 0.032 0.000 1.124 148 Y HN 0.724 nan 8.280 nan 0.000 0.520 149 K N 4.242 124.475 120.400 -0.279 0.000 3.148 149 K HA -0.343 3.975 4.320 -0.003 0.000 0.267 149 K C 0.525 177.168 176.600 0.072 0.000 0.996 149 K CA 0.967 57.009 56.287 -0.409 0.000 0.737 149 K CB -1.664 30.100 32.500 -1.227 0.000 1.308 149 K HN 0.860 nan 8.250 nan 0.000 0.470 150 Y N 0.643 120.951 120.300 0.014 0.000 2.128 150 Y HA -0.225 4.323 4.550 -0.004 0.000 0.284 150 Y C 1.244 177.203 175.900 0.098 0.000 1.154 150 Y CA 1.041 59.178 58.100 0.062 0.000 1.149 150 Y CB 0.301 38.805 38.460 0.074 0.000 0.976 150 Y HN 0.341 nan 8.280 nan 0.000 0.505 151 E N -0.496 119.896 120.200 0.320 0.000 2.356 151 E HA 0.543 4.891 4.350 -0.003 0.000 0.275 151 E C -1.248 175.524 176.600 0.287 0.000 0.904 151 E CA -0.965 55.580 56.400 0.242 0.000 0.757 151 E CB 1.824 31.631 29.700 0.178 0.000 1.232 151 E HN 0.034 nan 8.360 nan 0.000 0.442 152 A N 2.123 125.060 122.820 0.196 0.000 2.498 152 A HA 0.289 4.607 4.320 -0.003 0.000 0.239 152 A C -0.357 177.210 177.584 -0.027 0.000 1.068 152 A CA -0.274 51.784 52.037 0.035 0.000 0.766 152 A CB 0.136 19.128 19.000 -0.012 0.000 1.003 152 A HN 0.497 nan 8.150 nan 0.000 0.497 153 L N 1.377 122.515 121.223 -0.141 0.000 2.343 153 L HA 0.410 4.748 4.340 -0.003 0.000 0.275 153 L C 0.066 176.847 176.870 -0.148 0.000 1.056 153 L CA -0.385 54.386 54.840 -0.115 0.000 0.804 153 L CB 1.469 43.446 42.059 -0.136 0.000 1.203 153 L HN 0.777 nan 8.230 nan 0.000 0.440 154 D N 2.504 122.838 120.400 -0.110 0.000 2.382 154 D HA 0.052 4.690 4.640 -0.003 0.000 0.259 154 D C 0.866 177.076 176.300 -0.150 0.000 1.224 154 D CA 0.021 53.955 54.000 -0.109 0.000 0.894 154 D CB 0.745 41.498 40.800 -0.078 0.000 1.127 154 D HN 0.335 nan 8.370 nan 0.000 0.487 155 R N 2.614 123.021 120.500 -0.154 0.000 2.092 155 R HA -0.082 4.256 4.340 -0.003 0.000 0.231 155 R C 1.986 178.196 176.300 -0.150 0.000 1.119 155 R CA 0.499 56.494 56.100 -0.175 0.000 0.970 155 R CB -0.953 29.256 30.300 -0.152 0.000 0.864 155 R HN 0.414 nan 8.270 nan 0.000 0.440 156 S N 1.085 116.717 115.700 -0.113 0.000 2.365 156 S HA -0.192 4.276 4.470 -0.003 0.000 0.221 156 S C 2.059 176.597 174.600 -0.103 0.000 1.037 156 S CA 1.738 59.883 58.200 -0.092 0.000 1.060 156 S CB -0.299 62.860 63.200 -0.069 0.000 0.974 156 S HN 0.520 nan 8.310 nan 0.000 0.427 157 A N 0.875 123.632 122.820 -0.105 0.000 1.908 157 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 157 A C 2.128 179.620 177.584 -0.153 0.000 1.181 157 A CA 1.658 53.631 52.037 -0.107 0.000 0.627 157 A CB -0.770 18.174 19.000 -0.093 0.000 0.818 157 A HN 0.447 nan 8.150 nan 0.000 0.445 158 L N -0.377 120.719 121.223 -0.212 0.000 1.994 158 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 158 L C 2.322 179.020 176.870 -0.286 0.000 1.071 158 L CA 1.793 56.436 54.840 -0.330 0.000 0.745 158 L CB -0.556 41.229 42.059 -0.456 0.000 0.892 158 L HN 0.394 nan 8.230 nan 0.000 0.431 159 L N -0.707 120.389 121.223 -0.212 0.000 2.083 159 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 159 L C 2.599 179.403 176.870 -0.110 0.000 1.083 159 L CA 1.106 55.855 54.840 -0.151 0.000 0.752 159 L CB -0.783 41.208 42.059 -0.112 0.000 0.899 159 L HN 0.380 nan 8.230 nan 0.000 0.433 160 A N -1.053 121.707 122.820 -0.101 0.000 1.969 160 A HA -0.210 4.109 4.320 -0.003 0.000 0.218 160 A C 2.534 180.074 177.584 -0.073 0.000 1.169 160 A CA 1.872 53.867 52.037 -0.070 0.000 0.635 160 A CB -0.541 18.424 19.000 -0.059 0.000 0.810 160 A HN 0.405 nan 8.150 nan 0.000 0.445 161 S N -0.330 115.304 115.700 -0.110 0.000 2.371 161 S HA -0.026 4.442 4.470 -0.003 0.000 0.224 161 S C 1.817 176.348 174.600 -0.115 0.000 1.029 161 S CA 1.150 59.282 58.200 -0.113 0.000 0.978 161 S CB -0.462 62.649 63.200 -0.148 0.000 0.833 161 S HN 0.472 nan 8.310 nan 0.000 0.466 162 L N 1.016 122.157 121.223 -0.138 0.000 2.465 162 L HA 0.125 4.464 4.340 -0.003 0.000 0.224 162 L C 2.646 179.494 176.870 -0.037 0.000 1.145 162 L CA 0.820 55.599 54.840 -0.101 0.000 0.834 162 L CB -0.426 41.560 42.059 -0.121 0.000 0.944 162 L HN 0.452 nan 8.230 nan 0.000 0.451 163 A N -0.932 121.875 122.820 -0.021 0.000 2.147 163 A HA 0.036 4.354 4.320 -0.003 0.000 0.211 163 A C 0.935 178.581 177.584 0.104 0.000 1.160 163 A CA -0.078 51.991 52.037 0.053 0.000 0.781 163 A CB -0.080 18.932 19.000 0.019 0.000 0.842 163 A HN 0.302 nan 8.150 nan 0.000 0.475 164 E N 1.497 121.690 120.200 -0.012 0.000 2.415 164 E HA 0.138 4.486 4.350 -0.003 0.000 0.262 164 E C -2.319 174.101 176.600 -0.300 0.000 1.038 164 E CA -1.729 54.633 56.400 -0.064 0.000 0.921 164 E CB 0.298 29.950 29.700 -0.080 0.000 0.950 164 E HN 0.273 nan 8.360 nan 0.000 0.438 165 P HA -0.029 nan 4.420 nan 0.000 0.268 165 P C -0.962 175.763 177.300 -0.959 0.000 1.205 165 P CA 0.185 62.728 63.100 -0.928 0.000 0.771 165 P CB 0.536 31.828 31.700 -0.681 0.000 0.858 166 N N 2.707 120.700 118.700 -1.178 0.000 2.417 166 N HA 0.334 5.072 4.740 -0.003 0.000 0.274 166 N C -0.644 174.374 175.510 -0.820 0.000 0.987 166 N CA -0.218 52.254 53.050 -0.962 0.000 0.912 166 N CB 0.727 38.400 38.487 -1.357 0.000 1.177 166 N HN 0.258 nan 8.380 nan 0.000 0.490 167 F N 1.561 121.443 119.950 -0.113 0.000 2.425 167 F HA 0.585 5.110 4.527 -0.003 0.000 0.331 167 F C 0.389 176.258 175.800 0.114 0.000 1.085 167 F CA -0.677 57.324 58.000 0.001 0.000 1.028 167 F CB 1.296 40.283 39.000 -0.021 0.000 1.177 167 F HN 0.066 nan 8.300 nan 0.000 0.487 168 L N 3.207 124.606 121.223 0.293 0.000 2.445 168 L HA 0.426 4.764 4.340 -0.003 0.000 0.262 168 L C -1.365 175.638 176.870 0.221 0.000 0.974 168 L CA -1.030 53.912 54.840 0.170 0.000 0.822 168 L CB 2.314 44.345 42.059 -0.048 0.000 1.339 168 L HN 0.382 nan 8.230 nan 0.000 0.409 169 L N 3.401 124.772 121.223 0.246 0.000 2.328 169 L HA 0.301 4.639 4.340 -0.003 0.000 0.280 169 L C 0.241 177.162 176.870 0.085 0.000 1.111 169 L CA 0.020 54.973 54.840 0.188 0.000 0.909 169 L CB 0.182 42.359 42.059 0.198 0.000 1.277 169 L HN 0.460 nan 8.230 nan 0.000 0.433 170 K N 5.661 126.109 120.400 0.079 0.000 2.378 170 K HA 0.317 4.635 4.320 -0.003 0.000 0.288 170 K C -0.988 175.635 176.600 0.037 0.000 1.057 170 K CA 0.008 56.321 56.287 0.044 0.000 0.971 170 K CB 0.169 32.696 32.500 0.044 0.000 0.975 170 K HN 0.659 nan 8.250 nan 0.000 0.475 171 I N 5.975 126.554 120.570 0.014 0.000 2.465 171 I HA 0.377 4.545 4.170 -0.003 0.000 0.291 171 I C -0.540 175.583 176.117 0.010 0.000 1.014 171 I CA -1.001 60.302 61.300 0.005 0.000 1.093 171 I CB 1.689 39.680 38.000 -0.015 0.000 1.267 171 I HN 0.407 nan 8.210 nan 0.000 0.431 172 I N 7.222 127.803 120.570 0.018 0.000 2.512 172 I HA 0.354 4.522 4.170 -0.003 0.000 0.287 172 I C -2.439 173.701 176.117 0.038 0.000 1.069 172 I CA -2.080 59.235 61.300 0.025 0.000 1.056 172 I CB 2.100 40.117 38.000 0.028 0.000 1.229 172 I HN 0.222 nan 8.210 nan 0.000 0.429 173 P HA 0.117 nan 4.420 nan 0.000 0.272 173 P C -0.577 176.779 177.300 0.093 0.000 1.223 173 P CA 0.077 63.209 63.100 0.055 0.000 0.784 173 P CB 0.925 32.644 31.700 0.031 0.000 0.923 174 H N 0.748 119.819 119.070 0.002 0.000 2.508 174 H HA 0.133 4.687 4.556 -0.003 0.000 0.358 174 H C 1.381 176.711 175.328 0.003 0.000 1.212 174 H CA -0.290 55.760 56.048 0.003 0.000 1.356 174 H CB 0.804 30.567 29.762 0.003 0.000 1.525 174 H HN 0.137 nan 8.280 nan 0.000 0.578 175 V N 0.255 119.822 119.914 -0.579 0.000 2.636 175 V HA -0.249 3.869 4.120 -0.003 0.000 0.258 175 V C 1.200 177.183 176.094 -0.185 0.000 1.092 175 V CA 2.214 64.303 62.300 -0.352 0.000 1.110 175 V CB -0.692 30.897 31.823 -0.390 0.000 0.685 175 V HN 0.886 nan 8.190 nan 0.000 0.481 176 D N -0.158 120.166 120.400 -0.126 0.000 2.339 176 D HA 0.287 4.925 4.640 -0.003 0.000 0.217 176 D C 1.680 177.994 176.300 0.023 0.000 1.050 176 D CA 0.798 54.794 54.000 -0.005 0.000 0.856 176 D CB 0.332 41.173 40.800 0.068 0.000 0.922 176 D HN 0.899 nan 8.370 nan 0.000 0.518 177 G N 0.229 109.046 108.800 0.028 0.000 2.213 177 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.236 177 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.236 177 G C 0.365 175.292 174.900 0.045 0.000 0.991 177 G CA 0.282 45.400 45.100 0.030 0.000 0.629 177 G HN 0.832 nan 8.290 nan 0.000 0.517 178 S N 0.857 116.599 115.700 0.071 0.000 2.586 178 S HA 0.681 5.149 4.470 -0.003 0.000 0.274 178 S C -2.419 172.223 174.600 0.069 0.000 1.281 178 S CA -1.350 56.886 58.200 0.060 0.000 1.035 178 S CB 2.037 65.270 63.200 0.055 0.000 0.962 178 S HN 0.110 nan 8.310 nan 0.000 0.512 179 P HA 0.185 nan 4.420 nan 0.000 0.261 179 P C 0.202 177.520 177.300 0.030 0.000 1.183 179 P CA -0.028 63.091 63.100 0.032 0.000 0.761 179 P CB 0.489 32.195 31.700 0.011 0.000 0.785 180 R N 4.598 125.126 120.500 0.046 0.000 2.142 180 R HA 0.269 4.607 4.340 -0.003 0.000 0.204 180 R C 0.429 176.740 176.300 0.017 0.000 1.059 180 R CA 0.987 57.102 56.100 0.024 0.000 1.055 180 R CB -0.024 30.334 30.300 0.096 0.000 0.976 180 R HN 0.371 nan 8.270 nan 0.000 0.483 181 I N -0.243 120.345 120.570 0.031 0.000 2.441 181 I HA 0.300 4.468 4.170 -0.003 0.000 0.295 181 I C -0.933 175.207 176.117 0.038 0.000 0.994 181 I CA -0.949 60.370 61.300 0.032 0.000 1.144 181 I CB 2.168 40.186 38.000 0.030 0.000 1.314 181 I HN 0.123 nan 8.210 nan 0.000 0.445 182 C N 6.491 125.830 119.300 0.065 0.000 3.212 182 C HA 0.293 4.751 4.460 -0.003 0.000 0.367 182 C C -0.876 174.263 174.990 0.248 0.000 0.979 182 C CA -0.256 58.812 59.018 0.083 0.000 1.283 182 C CB -0.634 27.121 27.740 0.025 0.000 1.644 182 C HN 0.925 nan 8.230 nan 0.000 0.575 183 E N 3.719 124.068 120.200 0.248 0.000 2.393 183 E HA 0.587 4.935 4.350 -0.003 0.000 0.273 183 E C -1.273 175.533 176.600 0.344 0.000 0.918 183 E CA -0.991 55.603 56.400 0.322 0.000 0.773 183 E CB 1.709 31.497 29.700 0.146 0.000 1.275 183 E HN 0.499 nan 8.360 nan 0.000 0.451 184 L N 1.667 123.102 121.223 0.353 0.000 2.319 184 L HA 0.308 4.646 4.340 -0.003 0.000 0.280 184 L C -0.583 176.377 176.870 0.150 0.000 1.099 184 L CA -0.725 54.237 54.840 0.204 0.000 0.828 184 L CB 1.143 43.204 42.059 0.003 0.000 1.150 184 L HN 0.333 nan 8.230 nan 0.000 0.442 185 V N 4.562 124.579 119.914 0.171 0.000 2.555 185 V HA 0.478 4.596 4.120 -0.003 0.000 0.302 185 V C -0.028 176.196 176.094 0.217 0.000 1.038 185 V CA -0.758 61.646 62.300 0.174 0.000 0.887 185 V CB 1.966 33.871 31.823 0.137 0.000 0.991 185 V HN 0.720 nan 8.190 nan 0.000 0.434 186 R N 4.058 124.668 120.500 0.184 0.000 2.445 186 R HA 0.634 4.972 4.340 -0.003 0.000 0.308 186 R C -1.618 174.745 176.300 0.105 0.000 0.961 186 R CA -0.397 55.704 56.100 0.001 0.000 0.862 186 R CB 1.579 31.893 30.300 0.023 0.000 1.144 186 R HN 0.814 nan 8.270 nan 0.000 0.447 187 Y N 0.570 120.797 120.300 -0.123 0.000 2.609 187 Y HA 0.570 5.118 4.550 -0.003 0.000 0.342 187 Y C -1.415 174.395 175.900 -0.150 0.000 1.058 187 Y CA -1.083 57.042 58.100 0.041 0.000 1.055 187 Y CB 1.625 40.213 38.460 0.214 0.000 1.292 187 Y HN 0.496 nan 8.280 nan 0.000 0.476 188 H N 0.349 119.487 119.070 0.113 0.000 2.865 188 H HA 0.457 5.011 4.556 -0.003 0.000 0.372 188 H C -1.062 174.395 175.328 0.214 0.000 1.173 188 H CA -0.551 55.494 56.048 -0.004 0.000 1.147 188 H CB 2.555 32.329 29.762 0.020 0.000 1.805 188 H HN 0.852 nan 8.280 nan 0.000 0.553 189 T N -0.112 114.584 114.554 0.237 0.000 2.758 189 T HA 0.454 4.802 4.350 -0.003 0.000 0.285 189 T C 0.507 175.325 174.700 0.197 0.000 0.981 189 T CA -0.816 61.429 62.100 0.242 0.000 0.965 189 T CB 1.198 70.174 68.868 0.181 0.000 0.927 189 T HN 0.668 nan 8.240 nan 0.000 0.448 190 T N -1.046 113.628 114.554 0.199 0.000 2.807 190 T HA 0.537 4.885 4.350 -0.003 0.000 0.277 190 T C -0.716 174.061 174.700 0.129 0.000 1.006 190 T CA -0.760 61.424 62.100 0.140 0.000 1.006 190 T CB 0.738 69.679 68.868 0.122 0.000 1.274 190 T HN 0.512 nan 8.240 nan 0.000 0.569 191 D N -0.321 120.134 120.400 0.093 0.000 2.701 191 D HA -0.113 4.525 4.640 -0.003 0.000 0.235 191 D C -0.198 176.154 176.300 0.087 0.000 1.155 191 D CA 0.347 54.396 54.000 0.082 0.000 0.649 191 D CB -1.933 38.922 40.800 0.092 0.000 1.050 191 D HN 0.518 nan 8.370 nan 0.000 0.425 192 V N 0.064 120.022 119.914 0.072 0.000 2.479 192 V HA 0.396 4.514 4.120 -0.003 0.000 0.281 192 V C 0.966 177.087 176.094 0.045 0.000 1.031 192 V CA 0.249 62.588 62.300 0.066 0.000 1.038 192 V CB 1.300 33.145 31.823 0.038 0.000 0.981 192 V HN 0.417 nan 8.190 nan 0.000 0.478 193 A N 6.775 129.630 122.820 0.059 0.000 2.323 193 A HA 0.724 5.042 4.320 -0.003 0.000 0.305 193 A C -0.579 177.029 177.584 0.041 0.000 1.275 193 A CA -0.569 51.492 52.037 0.039 0.000 0.804 193 A CB 0.311 19.339 19.000 0.047 0.000 1.152 193 A HN 0.712 nan 8.150 nan 0.000 0.487 194 I N 2.539 123.109 120.570 -0.001 0.000 2.556 194 I HA 0.082 4.250 4.170 -0.003 0.000 0.284 194 I C 1.316 177.425 176.117 -0.014 0.000 1.114 194 I CA 0.412 61.702 61.300 -0.017 0.000 1.418 194 I CB 0.895 38.831 38.000 -0.106 0.000 1.394 194 I HN 0.622 nan 8.210 nan 0.000 0.552 195 K N 4.131 124.539 120.400 0.013 0.000 2.348 195 K HA 0.393 4.711 4.320 -0.003 0.000 0.194 195 K C 0.623 177.206 176.600 -0.029 0.000 1.052 195 K CA 0.201 56.502 56.287 0.024 0.000 1.004 195 K CB 0.707 33.257 32.500 0.084 0.000 0.873 195 K HN 0.815 nan 8.250 nan 0.000 0.523 196 G N 0.147 108.848 108.800 -0.164 0.000 2.556 196 G HA2 0.548 4.506 3.960 -0.003 0.000 0.294 196 G HA3 0.548 4.506 3.960 -0.003 0.000 0.294 196 G C -1.907 172.365 174.900 -1.045 0.000 1.516 196 G CA -0.238 44.502 45.100 -0.600 0.000 0.824 196 G HN 0.146 nan 8.290 nan 0.000 0.535 197 A N 0.653 122.446 122.820 -1.711 0.000 2.513 197 A HA 0.849 5.167 4.320 -0.003 0.000 0.296 197 A C -1.613 175.291 177.584 -1.133 0.000 1.052 197 A CA -0.643 50.773 52.037 -1.036 0.000 0.714 197 A CB 1.179 19.878 19.000 -0.502 0.000 1.279 197 A HN 0.950 nan 8.150 nan 0.000 0.397 198 W N 0.695 121.999 121.300 0.007 0.000 3.075 198 W HA 0.654 5.313 4.660 -0.002 0.000 0.334 198 W C 0.080 176.643 176.519 0.074 0.000 1.243 198 W CA -0.205 57.148 57.345 0.015 0.000 1.170 198 W CB 2.248 31.687 29.460 -0.035 0.000 1.452 198 W HN 1.105 nan 8.180 nan 0.000 0.572 199 S N 0.621 116.508 115.700 0.311 0.000 2.677 199 S HA 0.977 5.445 4.470 -0.003 0.000 0.304 199 S C -0.709 174.005 174.600 0.189 0.000 1.108 199 S CA -0.549 57.784 58.200 0.221 0.000 0.944 199 S CB 2.652 65.939 63.200 0.145 0.000 1.127 199 S HN 1.018 nan 8.310 nan 0.000 0.511 200 A N 0.603 123.465 122.820 0.071 0.000 2.566 200 A HA 0.838 5.157 4.320 -0.003 0.000 0.290 200 A C -3.238 174.255 177.584 -0.152 0.000 1.071 200 A CA -1.388 50.557 52.037 -0.152 0.000 0.658 200 A CB 0.165 18.980 19.000 -0.307 0.000 1.285 200 A HN 0.683 nan 8.150 nan 0.000 0.427 201 P HA 0.443 nan 4.420 nan 0.000 0.269 201 P C 0.145 177.380 177.300 -0.108 0.000 1.215 201 P CA 0.489 63.506 63.100 -0.139 0.000 0.780 201 P CB 0.964 32.577 31.700 -0.145 0.000 0.898 202 G N 0.015 108.794 108.800 -0.036 0.000 2.694 202 G HA2 0.630 4.589 3.960 -0.003 0.000 0.290 202 G HA3 0.630 4.589 3.960 -0.003 0.000 0.290 202 G C -1.366 173.535 174.900 0.001 0.000 1.386 202 G CA -0.615 44.481 45.100 -0.007 0.000 0.872 202 G HN 0.688 nan 8.290 nan 0.000 0.475 203 S N -1.056 114.646 115.700 0.002 0.000 2.556 203 S HA 0.782 5.250 4.470 -0.003 0.000 0.271 203 S C -1.735 172.857 174.600 -0.014 0.000 1.135 203 S CA -0.740 57.452 58.200 -0.014 0.000 0.858 203 S CB 2.113 65.293 63.200 -0.033 0.000 1.114 203 S HN 1.151 nan 8.310 nan 0.000 0.468 204 L N 1.353 122.540 121.223 -0.060 0.000 2.436 204 L HA 0.721 5.060 4.340 -0.003 0.000 0.268 204 L C -0.905 175.845 176.870 -0.200 0.000 0.974 204 L CA -0.198 54.571 54.840 -0.119 0.000 0.826 204 L CB 1.949 43.911 42.059 -0.161 0.000 1.291 204 L HN 1.033 nan 8.230 nan 0.000 0.406 205 E N 4.517 124.591 120.200 -0.210 0.000 2.234 205 E HA 0.604 4.952 4.350 -0.003 0.000 0.266 205 E C -1.754 174.602 176.600 -0.406 0.000 0.877 205 E CA -0.598 55.621 56.400 -0.301 0.000 0.758 205 E CB 1.381 30.938 29.700 -0.237 0.000 1.170 205 E HN 0.657 nan 8.360 nan 0.000 0.415 206 L N 4.078 125.005 121.223 -0.494 0.000 2.331 206 L HA 0.529 4.867 4.340 -0.003 0.000 0.275 206 L C -0.147 176.377 176.870 -0.575 0.000 1.022 206 L CA -0.964 53.611 54.840 -0.442 0.000 0.812 206 L CB 1.452 43.313 42.059 -0.329 0.000 1.257 206 L HN 0.543 nan 8.230 nan 0.000 0.435 207 H N 1.156 120.175 119.070 -0.085 0.000 2.690 207 H HA 0.386 4.941 4.556 -0.002 0.000 0.368 207 H C -2.394 172.920 175.328 -0.024 0.000 1.150 207 H CA -1.828 54.192 56.048 -0.048 0.000 1.174 207 H CB 2.127 31.870 29.762 -0.031 0.000 1.684 207 H HN 0.331 nan 8.280 nan 0.000 0.538 208 P HA 0.079 nan 4.420 nan 0.000 0.271 208 P C -0.302 177.051 177.300 0.088 0.000 1.218 208 P CA 0.443 63.578 63.100 0.057 0.000 0.780 208 P CB 1.356 33.071 31.700 0.024 0.000 0.901 209 H N 0.490 119.527 119.070 -0.056 0.000 3.123 209 H HA 0.312 4.866 4.556 -0.004 0.000 0.346 209 H C 0.366 175.623 175.328 -0.118 0.000 1.138 209 H CA -0.213 55.774 56.048 -0.101 0.000 1.273 209 H CB 2.256 31.907 29.762 -0.185 0.000 1.926 209 H HN 0.373 nan 8.280 nan 0.000 0.524 210 A N 3.717 126.441 122.820 -0.159 0.000 1.933 210 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 210 A C 1.362 178.974 177.584 0.046 0.000 1.175 210 A CA 1.418 53.425 52.037 -0.051 0.000 0.628 210 A CB -0.021 18.915 19.000 -0.106 0.000 0.814 210 A HN 0.363 nan 8.150 nan 0.000 0.444 211 L N -2.085 119.236 121.223 0.164 0.000 2.640 211 L HA 0.434 4.772 4.340 -0.003 0.000 0.230 211 L C 0.962 177.667 176.870 -0.274 0.000 1.123 211 L CA 0.742 55.560 54.840 -0.036 0.000 0.900 211 L CB 0.087 42.157 42.059 0.018 0.000 1.146 211 L HN 0.369 nan 8.230 nan 0.000 0.484 212 A N 0.218 122.868 122.820 -0.283 0.000 3.474 212 A HA 0.496 4.814 4.320 -0.003 0.000 0.251 212 A C -2.194 175.352 177.584 -0.064 0.000 1.062 212 A CA -0.369 51.506 52.037 -0.270 0.000 0.945 212 A CB 0.060 18.477 19.000 -0.970 0.000 1.296 212 A HN -0.026 nan 8.150 nan 0.000 0.592 213 P HA 0.059 nan 4.420 nan 0.000 0.261 213 P C 1.331 178.682 177.300 0.085 0.000 1.650 213 P CA 0.457 63.588 63.100 0.053 0.000 0.846 213 P CB -0.387 31.342 31.700 0.050 0.000 1.758 214 V N -1.575 118.401 119.914 0.103 0.000 2.380 214 V HA -0.250 3.869 4.120 -0.003 0.000 0.251 214 V C 2.306 178.460 176.094 0.100 0.000 1.063 214 V CA 1.951 64.344 62.300 0.155 0.000 1.055 214 V CB -1.964 29.991 31.823 0.219 0.000 0.657 214 V HN 0.198 nan 8.190 nan 0.000 0.455 215 A N 0.419 123.261 122.820 0.035 0.000 2.178 215 A HA 0.238 4.556 4.320 -0.003 0.000 0.218 215 A C 2.351 179.951 177.584 0.026 0.000 1.157 215 A CA 1.621 53.656 52.037 -0.003 0.000 0.689 215 A CB -0.846 18.141 19.000 -0.023 0.000 0.787 215 A HN 1.064 nan 8.150 nan 0.000 0.465 216 A N -1.044 121.809 122.820 0.055 0.000 2.121 216 A HA 0.273 4.591 4.320 -0.003 0.000 0.218 216 A C 0.662 178.294 177.584 0.079 0.000 1.154 216 A CA 0.575 52.646 52.037 0.057 0.000 0.679 216 A CB -0.246 18.789 19.000 0.058 0.000 0.795 216 A HN 0.376 nan 8.150 nan 0.000 0.458 217 L N 1.867 123.162 121.223 0.120 0.000 2.335 217 L HA 0.330 4.668 4.340 -0.003 0.000 0.268 217 L C -2.382 174.624 176.870 0.227 0.000 1.037 217 L CA -1.824 53.118 54.840 0.170 0.000 0.895 217 L CB 1.373 43.548 42.059 0.193 0.000 1.266 217 L HN 0.037 nan 8.230 nan 0.000 0.439 218 P HA 0.070 nan 4.420 nan 0.000 0.274 218 P C -0.334 176.991 177.300 0.041 0.000 1.231 218 P CA -0.249 62.874 63.100 0.039 0.000 0.790 218 P CB 1.343 33.052 31.700 0.015 0.000 0.951 219 V N 4.458 124.244 119.914 -0.212 0.000 2.326 219 V HA 0.023 4.141 4.120 -0.003 0.000 0.249 219 V C 1.841 177.885 176.094 -0.083 0.000 1.114 219 V CA 0.239 62.331 62.300 -0.347 0.000 1.028 219 V CB -0.627 30.846 31.823 -0.584 0.000 1.170 219 V HN 0.468 nan 8.190 nan 0.000 0.494 220 L N 2.119 123.377 121.223 0.058 0.000 2.068 220 L HA 0.252 4.590 4.340 -0.003 0.000 0.204 220 L C 1.091 177.984 176.870 0.038 0.000 1.076 220 L CA 1.108 55.975 54.840 0.044 0.000 0.753 220 L CB 0.141 42.241 42.059 0.068 0.000 0.910 220 L HN 0.582 nan 8.230 nan 0.000 0.439 221 E N 0.091 120.339 120.200 0.081 0.000 2.307 221 E HA 0.254 4.603 4.350 -0.003 0.000 0.280 221 E C -1.424 175.244 176.600 0.114 0.000 0.900 221 E CA -0.381 56.060 56.400 0.069 0.000 0.790 221 E CB 2.528 32.265 29.700 0.061 0.000 1.261 221 E HN -0.225 nan 8.360 nan 0.000 0.405 222 V N 6.362 126.326 119.914 0.083 0.000 2.521 222 V HA 0.033 4.151 4.120 -0.003 0.000 0.286 222 V C 1.306 177.458 176.094 0.097 0.000 1.034 222 V CA 0.472 62.840 62.300 0.114 0.000 1.045 222 V CB 0.835 32.698 31.823 0.068 0.000 0.974 222 V HN 0.770 nan 8.190 nan 0.000 0.480 223 L N 3.651 124.942 121.223 0.113 0.000 2.269 223 L HA 0.229 4.567 4.340 -0.003 0.000 0.200 223 L C 0.932 177.846 176.870 0.074 0.000 1.069 223 L CA 0.724 55.613 54.840 0.081 0.000 0.804 223 L CB 0.277 42.379 42.059 0.071 0.000 0.987 223 L HN 0.828 nan 8.230 nan 0.000 0.468 224 S N -1.126 114.628 115.700 0.090 0.000 2.615 224 S HA 0.784 5.253 4.470 -0.003 0.000 0.269 224 S C -1.155 173.512 174.600 0.112 0.000 1.161 224 S CA -0.442 57.810 58.200 0.087 0.000 0.817 224 S CB 2.435 65.681 63.200 0.076 0.000 1.131 224 S HN 0.088 nan 8.310 nan 0.000 0.467 225 A N 1.140 124.026 122.820 0.110 0.000 2.381 225 A HA 0.856 5.174 4.320 -0.003 0.000 0.299 225 A C -0.657 177.026 177.584 0.166 0.000 1.049 225 A CA -0.916 51.204 52.037 0.138 0.000 0.715 225 A CB 1.196 20.258 19.000 0.103 0.000 1.222 225 A HN 0.804 nan 8.150 nan 0.000 0.428 226 R N 1.455 122.092 120.500 0.227 0.000 2.686 226 R HA 0.585 4.923 4.340 -0.003 0.000 0.286 226 R C -1.046 175.507 176.300 0.422 0.000 0.969 226 R CA -0.713 55.568 56.100 0.303 0.000 0.898 226 R CB 2.250 32.723 30.300 0.289 0.000 1.183 226 R HN 0.895 nan 8.270 nan 0.000 0.456 227 H N 3.240 122.526 119.070 0.359 0.000 2.667 227 H HA 0.511 5.065 4.556 -0.003 0.000 0.353 227 H C -1.496 174.144 175.328 0.520 0.000 1.072 227 H CA -0.901 55.355 56.048 0.347 0.000 1.214 227 H CB 1.177 31.112 29.762 0.289 0.000 1.600 227 H HN 0.564 nan 8.280 nan 0.000 0.527 228 F N 2.235 122.387 119.950 0.336 0.000 2.654 228 F HA 0.582 5.108 4.527 -0.002 0.000 0.308 228 F C -2.294 173.629 175.800 0.205 0.000 1.108 228 F CA -1.005 57.040 58.000 0.076 0.000 0.957 228 F CB 0.816 39.761 39.000 -0.091 0.000 1.309 228 F HN 0.158 nan 8.300 nan 0.000 0.446 229 V N 1.956 122.034 119.914 0.272 0.000 2.540 229 V HA 0.734 4.852 4.120 -0.003 0.000 0.302 229 V C -0.378 175.858 176.094 0.237 0.000 1.035 229 V CA -0.607 61.839 62.300 0.242 0.000 0.873 229 V CB 1.358 33.318 31.823 0.227 0.000 0.992 229 V HN 1.314 nan 8.190 nan 0.000 0.428 230 C N 1.304 120.757 119.300 0.255 0.000 3.239 230 C HA 0.746 5.204 4.460 -0.003 0.000 0.317 230 C C -1.241 173.870 174.990 0.202 0.000 1.310 230 C CA -0.877 58.270 59.018 0.214 0.000 1.371 230 C CB 1.788 29.674 27.740 0.244 0.000 1.714 230 C HN 0.706 nan 8.230 nan 0.000 0.473 231 D N 2.129 122.628 120.400 0.164 0.000 2.175 231 D HA 0.769 5.408 4.640 -0.003 0.000 0.248 231 D C -0.028 176.386 176.300 0.189 0.000 1.047 231 D CA 0.039 54.144 54.000 0.175 0.000 0.883 231 D CB 1.662 42.541 40.800 0.131 0.000 1.180 231 D HN 0.943 nan 8.370 nan 0.000 0.438 232 L N -1.781 119.589 121.223 0.245 0.000 2.720 232 L HA 0.631 4.969 4.340 -0.003 0.000 0.261 232 L C -1.479 175.580 176.870 0.316 0.000 1.046 232 L CA -0.683 54.301 54.840 0.240 0.000 0.886 232 L CB 2.008 44.196 42.059 0.215 0.000 1.493 232 L HN 0.172 nan 8.230 nan 0.000 0.407 233 T N 2.798 117.522 114.554 0.283 0.000 2.770 233 T HA 0.421 4.769 4.350 -0.003 0.000 0.283 233 T C -0.140 174.790 174.700 0.384 0.000 0.988 233 T CA -0.299 62.004 62.100 0.338 0.000 0.957 233 T CB 1.424 70.438 68.868 0.243 0.000 0.930 233 T HN 0.521 nan 8.240 nan 0.000 0.443 234 L N 4.168 125.698 121.223 0.511 0.000 2.334 234 L HA 0.250 4.588 4.340 -0.003 0.000 0.286 234 L C -0.397 176.850 176.870 0.629 0.000 1.108 234 L CA -0.510 54.612 54.840 0.470 0.000 0.875 234 L CB 0.079 42.366 42.059 0.379 0.000 1.246 234 L HN 0.591 nan 8.230 nan 0.000 0.439 235 D N 4.072 124.810 120.400 0.564 0.000 2.362 235 D HA 0.213 4.851 4.640 -0.003 0.000 0.242 235 D C 0.308 177.046 176.300 0.730 0.000 1.132 235 D CA -0.092 54.238 54.000 0.550 0.000 0.907 235 D CB 1.228 42.273 40.800 0.407 0.000 1.195 235 D HN 0.377 nan 8.370 nan 0.000 0.429 236 L N 0.980 122.497 121.223 0.491 0.000 2.483 236 L HA 0.199 4.537 4.340 -0.003 0.000 0.276 236 L C 1.519 178.566 176.870 0.294 0.000 1.213 236 L CA -0.071 54.922 54.840 0.255 0.000 0.843 236 L CB 0.128 42.239 42.059 0.086 0.000 1.107 236 L HN 0.326 nan 8.230 nan 0.000 0.487 237 G N 0.869 109.764 108.800 0.159 0.000 2.616 237 G HA2 0.510 4.468 3.960 -0.003 0.000 0.268 237 G HA3 0.510 4.468 3.960 -0.003 0.000 0.268 237 G C -0.355 174.636 174.900 0.153 0.000 1.213 237 G CA -0.154 45.101 45.100 0.259 0.000 0.926 237 G HN 0.663 nan 8.290 nan 0.000 0.523 238 T N -2.955 111.699 114.554 0.167 0.000 2.900 238 T HA 0.512 4.860 4.350 -0.003 0.000 0.295 238 T C -0.554 174.225 174.700 0.133 0.000 1.044 238 T CA -0.734 61.443 62.100 0.129 0.000 0.995 238 T CB 1.671 70.621 68.868 0.136 0.000 1.072 238 T HN 0.415 nan 8.240 nan 0.000 0.473 239 V N 3.546 123.523 119.914 0.105 0.000 2.470 239 V HA 0.204 4.322 4.120 -0.003 0.000 0.276 239 V C 1.584 177.756 176.094 0.131 0.000 1.040 239 V CA 0.064 62.426 62.300 0.104 0.000 1.008 239 V CB 0.722 32.584 31.823 0.065 0.000 0.990 239 V HN 0.941 nan 8.190 nan 0.000 0.477 240 V N 2.083 122.094 119.914 0.161 0.000 3.661 240 V HA 0.481 4.599 4.120 -0.003 0.000 0.271 240 V C 0.067 176.339 176.094 0.297 0.000 1.315 240 V CA 0.292 62.733 62.300 0.235 0.000 1.072 240 V CB -0.054 31.960 31.823 0.318 0.000 0.830 240 V HN 0.558 nan 8.190 nan 0.000 0.443 241 F N 1.013 120.952 119.950 -0.018 0.000 2.622 241 F HA 0.674 5.199 4.527 -0.003 0.000 0.318 241 F C -1.846 173.879 175.800 -0.125 0.000 1.135 241 F CA -0.910 57.037 58.000 -0.089 0.000 1.015 241 F CB 1.837 40.713 39.000 -0.207 0.000 1.275 241 F HN -0.004 nan 8.300 nan 0.000 0.457 242 D N 4.446 124.411 120.400 -0.725 0.000 2.425 242 D HA 0.210 4.848 4.640 -0.003 0.000 0.240 242 D C 0.116 176.025 176.300 -0.652 0.000 1.080 242 D CA -0.151 53.581 54.000 -0.447 0.000 0.836 242 D CB 0.923 41.583 40.800 -0.234 0.000 1.125 242 D HN 0.559 nan 8.370 nan 0.000 0.525 243 Y N 2.169 122.320 120.300 -0.248 0.000 2.497 243 Y HA -0.020 4.528 4.550 -0.003 0.000 0.292 243 Y C 0.843 176.680 175.900 -0.104 0.000 1.137 243 Y CA 0.254 58.287 58.100 -0.110 0.000 1.285 243 Y CB 0.229 38.731 38.460 0.071 0.000 0.991 243 Y HN 0.286 nan 8.280 nan 0.000 0.556 244 L N 0.000 121.231 121.223 0.013 0.000 2.949 244 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 244 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 244 L CB 0.000 42.063 42.059 0.007 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502