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 2vyv_1_D DATA FIRST_RESID 0 DATA SEQUENCE MVKVGINGFG RIGRLVLRVC MEKGVRVVAV NDPFIDPEYM VYMFKYDSTH DATA SEQUENCE GRYKGTVEHK NGRLVVDNLE INVFQXKEPK EIPWSSVGNP YVVEATGVYL DATA SEQUENCE SIEAASGHIS SGARRVIVTA PSPDAPMLVM GVNEKDYNPG SMTVVSNASX DATA SEQUENCE TTNCLAPLAK VIHERFGIVE GLMTTVHAYT ATQKTVDGPS KKDWRGGRGA DATA SEQUENCE HQNIIPSSTG AAKAVGKVIP ELNGKLTGMA FRVPTPNVSV VDLTCRLAQP DATA SEQUENCE ASYTAIKEAV KAAAKGPMAG ILAYTEDQVV STDFNGDSHS SIFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNEYGYSH RVVDLLRYMF SREK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 175.842 176.300 -0.764 0.000 1.140 0 M CA 0.000 55.121 55.300 -0.299 0.000 0.988 0 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 1 V N 1.319 120.459 119.914 -1.289 0.000 2.740 1 V HA 0.375 4.280 4.120 -0.359 0.000 0.303 1 V C 0.410 176.095 176.094 -0.682 0.000 1.054 1 V CA 0.039 61.450 62.300 -1.482 0.000 1.106 1 V CB 0.308 31.409 31.823 -1.203 0.000 0.957 1 V HN 0.317 nan 8.190 nan 0.000 0.486 2 K N 3.294 123.386 120.400 -0.514 0.000 2.323 2 K HA 0.641 4.746 4.320 -0.359 0.000 0.259 2 K C -0.769 175.697 176.600 -0.223 0.000 0.947 2 K CA -0.563 55.562 56.287 -0.269 0.000 0.819 2 K CB 2.175 34.591 32.500 -0.139 0.000 1.109 2 K HN 0.648 nan 8.250 nan 0.000 0.429 3 V N 0.069 119.881 119.914 -0.170 0.000 2.555 3 V HA 0.850 4.755 4.120 -0.359 0.000 0.302 3 V C -0.157 175.877 176.094 -0.100 0.000 1.038 3 V CA -0.392 61.827 62.300 -0.136 0.000 0.887 3 V CB 1.627 33.373 31.823 -0.128 0.000 0.991 3 V HN 0.749 nan 8.190 nan 0.000 0.434 4 G N 5.599 114.285 108.800 -0.191 0.000 2.388 4 G HA2 0.689 4.433 3.960 -0.359 0.000 0.330 4 G HA3 0.689 4.433 3.960 -0.359 0.000 0.330 4 G C -0.919 173.900 174.900 -0.135 0.000 1.142 4 G CA -0.788 44.218 45.100 -0.157 0.000 0.908 4 G HN 0.866 nan 8.290 nan 0.000 0.473 5 I N 1.591 122.223 120.570 0.104 0.000 2.378 5 I HA 0.206 4.160 4.170 -0.359 0.000 0.291 5 I C -0.633 175.654 176.117 0.284 0.000 0.992 5 I CA -0.903 60.475 61.300 0.131 0.000 1.154 5 I CB 2.151 40.243 38.000 0.152 0.000 1.315 5 I HN 0.308 nan 8.210 nan 0.000 0.448 6 N N 4.773 123.625 118.700 0.254 0.000 2.501 6 N HA 0.597 5.122 4.740 -0.359 0.000 0.245 6 N C -0.397 175.299 175.510 0.311 0.000 0.974 6 N CA 0.169 53.434 53.050 0.357 0.000 0.941 6 N CB 1.220 39.970 38.487 0.440 0.000 1.122 6 N HN 0.862 nan 8.380 nan 0.000 0.507 7 G N 2.660 111.648 108.800 0.315 0.000 3.434 7 G HA2 -0.171 3.574 3.960 -0.359 0.000 0.686 7 G HA3 -0.171 3.574 3.960 -0.359 0.000 0.686 7 G C -0.864 174.244 174.900 0.347 0.000 1.099 7 G CA -0.842 44.445 45.100 0.311 0.000 0.931 7 G HN 0.444 nan 8.290 nan 0.000 0.520 8 F N 3.971 123.999 119.950 0.129 0.000 2.899 8 F HA 0.540 4.852 4.527 -0.357 0.000 0.308 8 F C 1.193 177.044 175.800 0.086 0.000 1.221 8 F CA -0.190 57.863 58.000 0.089 0.000 1.265 8 F CB 0.003 39.034 39.000 0.052 0.000 1.253 8 F HN 0.700 nan 8.300 nan 0.000 0.534 9 G N 0.780 109.617 108.800 0.063 0.000 2.574 9 G HA2 0.149 3.894 3.960 -0.359 0.000 0.248 9 G HA3 0.149 3.894 3.960 -0.359 0.000 0.248 9 G C 1.068 175.934 174.900 -0.057 0.000 1.422 9 G CA -0.381 44.721 45.100 0.003 0.000 1.051 9 G HN 0.111 nan 8.290 nan 0.000 0.560 10 R N -0.803 119.702 120.500 0.008 0.000 2.094 10 R HA -0.082 4.043 4.340 -0.359 0.000 0.239 10 R C 2.422 178.750 176.300 0.047 0.000 1.137 10 R CA 0.899 57.018 56.100 0.032 0.000 0.943 10 R CB -0.998 29.352 30.300 0.082 0.000 0.850 10 R HN 0.397 nan 8.270 nan 0.000 0.433 11 I N -0.015 120.601 120.570 0.077 0.000 2.202 11 I HA -0.102 3.853 4.170 -0.359 0.000 0.242 11 I C 2.440 178.608 176.117 0.086 0.000 1.091 11 I CA 1.601 62.969 61.300 0.114 0.000 1.368 11 I CB -1.803 36.294 38.000 0.161 0.000 1.058 11 I HN 0.224 nan 8.210 nan 0.000 0.410 12 G N 0.812 109.661 108.800 0.081 0.000 2.418 12 G HA2 -0.228 3.516 3.960 -0.359 0.000 0.217 12 G HA3 -0.228 3.516 3.960 -0.359 0.000 0.217 12 G C 1.874 176.805 174.900 0.052 0.000 1.158 12 G CA 0.321 45.489 45.100 0.113 0.000 0.771 12 G HN 0.312 nan 8.290 nan 0.000 0.545 13 R N -0.241 120.135 120.500 -0.206 0.000 2.075 13 R HA 0.100 4.224 4.340 -0.359 0.000 0.232 13 R C 2.587 178.915 176.300 0.046 0.000 1.126 13 R CA 0.842 56.754 56.100 -0.314 0.000 0.963 13 R CB -0.467 29.502 30.300 -0.552 0.000 0.858 13 R HN 0.340 nan 8.270 nan 0.000 0.435 14 L N 0.298 121.532 121.223 0.018 0.000 2.240 14 L HA -0.084 4.041 4.340 -0.359 0.000 0.211 14 L C 2.363 179.244 176.870 0.018 0.000 1.106 14 L CA 0.452 55.317 54.840 0.041 0.000 0.793 14 L CB -0.257 41.818 42.059 0.027 0.000 0.927 14 L HN -0.007 nan 8.230 nan 0.000 0.446 15 V N 0.229 120.156 119.914 0.023 0.000 2.295 15 V HA -0.307 3.598 4.120 -0.359 0.000 0.246 15 V C 2.443 178.545 176.094 0.012 0.000 1.049 15 V CA 1.787 64.080 62.300 -0.012 0.000 1.024 15 V CB -0.410 31.422 31.823 0.015 0.000 0.648 15 V HN 0.340 nan 8.190 nan 0.000 0.447 16 L N 0.190 121.468 121.223 0.091 0.000 2.043 16 L HA -0.201 3.924 4.340 -0.359 0.000 0.212 16 L C 2.508 179.474 176.870 0.160 0.000 1.075 16 L CA 1.994 56.891 54.840 0.096 0.000 0.752 16 L CB -0.712 41.407 42.059 0.100 0.000 0.891 16 L HN 0.170 nan 8.230 nan 0.000 0.432 17 R N -1.270 119.397 120.500 0.278 0.000 2.080 17 R HA -0.137 3.987 4.340 -0.359 0.000 0.236 17 R C 2.170 178.561 176.300 0.153 0.000 1.137 17 R CA 1.816 58.102 56.100 0.310 0.000 0.943 17 R CB -0.562 29.889 30.300 0.251 0.000 0.846 17 R HN 0.328 nan 8.270 nan 0.000 0.431 18 V N -0.087 119.807 119.914 -0.032 0.000 2.490 18 V HA -0.312 3.593 4.120 -0.359 0.000 0.250 18 V C 2.301 178.302 176.094 -0.155 0.000 1.061 18 V CA 1.489 63.647 62.300 -0.237 0.000 1.064 18 V CB -0.341 31.117 31.823 -0.608 0.000 0.670 18 V HN 0.535 nan 8.190 nan 0.000 0.461 19 C N -0.656 118.593 119.300 -0.085 0.000 2.440 19 C HA -0.131 4.113 4.460 -0.359 0.000 0.278 19 C C 2.830 177.813 174.990 -0.012 0.000 1.295 19 C CA 0.696 59.674 59.018 -0.066 0.000 1.738 19 C CB -0.810 26.892 27.740 -0.064 0.000 1.987 19 C HN 0.479 nan 8.230 nan 0.000 0.492 20 M N 0.646 120.284 119.600 0.063 0.000 2.117 20 M HA -0.117 4.148 4.480 -0.359 0.000 0.262 20 M C 1.938 178.297 176.300 0.099 0.000 1.065 20 M CA 1.523 56.897 55.300 0.123 0.000 1.114 20 M CB -1.474 31.303 32.600 0.295 0.000 1.361 20 M HN 0.494 nan 8.290 nan 0.000 0.408 21 E N -0.068 120.185 120.200 0.088 0.000 2.268 21 E HA -0.141 3.994 4.350 -0.359 0.000 0.195 21 E C 1.375 177.990 176.600 0.024 0.000 0.995 21 E CA 0.808 57.245 56.400 0.062 0.000 0.836 21 E CB 0.086 29.833 29.700 0.077 0.000 0.763 21 E HN 0.499 nan 8.360 nan 0.000 0.491 22 K N -1.097 119.297 120.400 -0.011 0.000 2.374 22 K HA 0.152 4.257 4.320 -0.359 0.000 0.202 22 K C 0.718 177.299 176.600 -0.031 0.000 1.040 22 K CA 0.409 56.681 56.287 -0.025 0.000 1.085 22 K CB 1.474 33.937 32.500 -0.061 0.000 0.873 22 K HN 0.152 nan 8.250 nan 0.000 0.539 23 G N 1.720 110.506 108.800 -0.023 0.000 2.153 23 G HA2 -0.239 3.506 3.960 -0.359 0.000 0.252 23 G HA3 -0.239 3.506 3.960 -0.359 0.000 0.252 23 G C 0.130 174.990 174.900 -0.066 0.000 0.994 23 G CA 0.074 45.154 45.100 -0.033 0.000 0.698 23 G HN 0.120 nan 8.290 nan 0.000 0.521 24 V N 0.582 120.446 119.914 -0.084 0.000 2.508 24 V HA 0.384 4.289 4.120 -0.359 0.000 0.281 24 V C 1.132 177.157 176.094 -0.115 0.000 1.041 24 V CA -0.300 61.924 62.300 -0.127 0.000 1.016 24 V CB 1.262 33.001 31.823 -0.141 0.000 0.984 24 V HN 0.451 nan 8.190 nan 0.000 0.478 25 R N 4.667 125.084 120.500 -0.138 0.000 2.291 25 R HA 0.301 4.425 4.340 -0.359 0.000 0.333 25 R C -0.874 175.356 176.300 -0.117 0.000 1.082 25 R CA 0.005 56.036 56.100 -0.115 0.000 0.948 25 R CB 0.369 30.599 30.300 -0.117 0.000 1.009 25 R HN 0.536 nan 8.270 nan 0.000 0.460 26 V N 7.185 127.041 119.914 -0.095 0.000 2.408 26 V HA 0.044 3.949 4.120 -0.359 0.000 0.267 26 V C 1.255 177.305 176.094 -0.073 0.000 1.047 26 V CA -0.005 62.245 62.300 -0.084 0.000 0.937 26 V CB 1.151 32.924 31.823 -0.084 0.000 0.999 26 V HN 0.800 nan 8.190 nan 0.000 0.472 27 V N 2.273 122.163 119.914 -0.040 0.000 2.992 27 V HA 0.653 4.558 4.120 -0.359 0.000 0.250 27 V C 0.710 176.793 176.094 -0.017 0.000 1.090 27 V CA 0.900 63.190 62.300 -0.016 0.000 1.101 27 V CB -0.016 31.826 31.823 0.032 0.000 0.743 27 V HN 0.907 nan 8.190 nan 0.000 0.468 28 A N -0.575 122.261 122.820 0.025 0.000 2.589 28 A HA 0.774 4.879 4.320 -0.359 0.000 0.296 28 A C -1.257 176.356 177.584 0.048 0.000 1.062 28 A CA -0.347 51.681 52.037 -0.015 0.000 0.686 28 A CB 2.019 21.130 19.000 0.186 0.000 1.282 28 A HN 0.441 nan 8.150 nan 0.000 0.404 29 V N 1.775 121.615 119.914 -0.123 0.000 2.531 29 V HA 0.501 4.406 4.120 -0.359 0.000 0.301 29 V C -0.384 175.688 176.094 -0.038 0.000 1.034 29 V CA -0.702 61.560 62.300 -0.063 0.000 0.865 29 V CB 1.858 33.475 31.823 -0.344 0.000 0.995 29 V HN 0.912 nan 8.190 nan 0.000 0.424 30 N N 2.929 121.733 118.700 0.174 0.000 2.424 30 N HA 0.489 5.014 4.740 -0.359 0.000 0.271 30 N C -1.480 174.113 175.510 0.140 0.000 0.985 30 N CA -0.241 52.905 53.050 0.159 0.000 0.921 30 N CB 1.281 39.890 38.487 0.204 0.000 1.149 30 N HN 0.736 nan 8.380 nan 0.000 0.492 31 D N 3.819 124.258 120.400 0.066 0.000 2.613 31 D HA 0.225 4.649 4.640 -0.359 0.000 0.230 31 D C -2.307 173.971 176.300 -0.036 0.000 1.365 31 D CA -1.440 52.612 54.000 0.086 0.000 0.976 31 D CB 2.285 43.189 40.800 0.173 0.000 1.415 31 D HN 0.348 nan 8.370 nan 0.000 0.589 32 P HA 0.065 nan 4.420 nan 0.000 0.237 32 P C 0.743 177.743 177.300 -0.500 0.000 1.178 32 P CA 0.382 63.213 63.100 -0.448 0.000 0.766 32 P CB 0.000 31.296 31.700 -0.673 0.000 0.876 33 F N -0.796 119.223 119.950 0.115 0.000 2.682 33 F HA 0.346 4.657 4.527 -0.359 0.000 0.308 33 F C 1.141 177.048 175.800 0.179 0.000 1.093 33 F CA -0.268 57.812 58.000 0.133 0.000 1.244 33 F CB 0.242 39.320 39.000 0.131 0.000 1.052 33 F HN -0.267 nan 8.300 nan 0.000 0.573 34 I N 1.371 122.104 120.570 0.273 0.000 2.447 34 I HA 0.244 4.199 4.170 -0.359 0.000 0.287 34 I C -0.942 175.266 176.117 0.151 0.000 1.023 34 I CA -1.064 60.388 61.300 0.254 0.000 1.083 34 I CB 1.527 39.622 38.000 0.158 0.000 1.245 34 I HN -0.092 nan 8.210 nan 0.000 0.434 35 D N 6.738 127.248 120.400 0.185 0.000 2.388 35 D HA 0.348 4.772 4.640 -0.359 0.000 0.254 35 D C -2.199 174.123 176.300 0.038 0.000 1.111 35 D CA -2.189 51.856 54.000 0.074 0.000 0.993 35 D CB 0.903 41.738 40.800 0.058 0.000 1.118 35 D HN 0.087 nan 8.370 nan 0.000 0.502 36 P HA -0.180 nan 4.420 nan 0.000 0.216 36 P C 0.884 178.141 177.300 -0.072 0.000 1.157 36 P CA 1.696 64.748 63.100 -0.080 0.000 0.880 36 P CB 0.139 31.785 31.700 -0.090 0.000 0.791 37 E N -1.990 118.097 120.200 -0.188 0.000 2.085 37 E HA -0.220 3.915 4.350 -0.359 0.000 0.194 37 E C 2.005 178.694 176.600 0.148 0.000 0.994 37 E CA 1.121 57.385 56.400 -0.226 0.000 0.801 37 E CB -1.085 28.445 29.700 -0.283 0.000 0.743 37 E HN 0.305 nan 8.360 nan 0.000 0.453 38 Y N 0.293 120.619 120.300 0.045 0.000 2.337 38 Y HA 0.036 4.371 4.550 -0.358 0.000 0.293 38 Y C 1.857 177.916 175.900 0.265 0.000 1.123 38 Y CA 0.914 59.116 58.100 0.170 0.000 1.201 38 Y CB -0.224 38.321 38.460 0.141 0.000 1.011 38 Y HN 0.020 nan 8.280 nan 0.000 0.545 39 M N -1.444 118.282 119.600 0.209 0.000 2.080 39 M HA -0.249 4.015 4.480 -0.359 0.000 0.260 39 M C 2.064 178.559 176.300 0.326 0.000 1.068 39 M CA 1.730 57.163 55.300 0.223 0.000 1.109 39 M CB -0.635 31.897 32.600 -0.114 0.000 1.342 39 M HN 0.033 nan 8.290 nan 0.000 0.405 40 V N -0.416 119.650 119.914 0.253 0.000 2.252 40 V HA -0.321 3.584 4.120 -0.359 0.000 0.249 40 V C 2.172 178.476 176.094 0.350 0.000 1.056 40 V CA 2.308 64.781 62.300 0.288 0.000 1.022 40 V CB -0.967 31.028 31.823 0.287 0.000 0.641 40 V HN 0.457 nan 8.190 nan 0.000 0.445 41 Y N 0.135 120.619 120.300 0.306 0.000 2.181 41 Y HA -0.236 4.099 4.550 -0.358 0.000 0.288 41 Y C 2.406 178.503 175.900 0.328 0.000 1.146 41 Y CA 1.911 60.229 58.100 0.363 0.000 1.164 41 Y CB -0.265 38.437 38.460 0.403 0.000 0.982 41 Y HN 0.183 nan 8.280 nan 0.000 0.515 42 M N -1.746 117.915 119.600 0.103 0.000 2.319 42 M HA -0.101 4.163 4.480 -0.359 0.000 0.265 42 M C 1.817 178.102 176.300 -0.025 0.000 1.068 42 M CA 1.438 56.701 55.300 -0.062 0.000 1.118 42 M CB -0.353 32.209 32.600 -0.064 0.000 1.395 42 M HN 0.373 nan 8.290 nan 0.000 0.435 43 F N 1.086 121.022 119.950 -0.024 0.000 2.219 43 F HA -0.041 4.271 4.527 -0.359 0.000 0.294 43 F C 2.343 178.085 175.800 -0.097 0.000 1.086 43 F CA 1.342 59.306 58.000 -0.061 0.000 1.330 43 F CB -0.075 38.968 39.000 0.071 0.000 1.047 43 F HN -0.098 nan 8.300 nan 0.000 0.495 44 K N -0.698 119.651 120.400 -0.084 0.000 2.057 44 K HA -0.149 3.956 4.320 -0.359 0.000 0.207 44 K C -0.499 175.814 176.600 -0.479 0.000 1.049 44 K CA 1.224 57.339 56.287 -0.286 0.000 0.931 44 K CB -0.240 32.085 32.500 -0.291 0.000 0.714 44 K HN 0.244 nan 8.250 nan 0.000 0.440 45 Y N 0.464 120.654 120.300 -0.183 0.000 2.352 45 Y HA 0.337 4.671 4.550 -0.360 0.000 0.339 45 Y C -0.777 175.007 175.900 -0.193 0.000 0.992 45 Y CA -1.268 56.721 58.100 -0.183 0.000 1.100 45 Y CB 1.685 40.004 38.460 -0.234 0.000 1.192 45 Y HN -0.039 nan 8.280 nan 0.000 0.458 46 D N 1.091 121.507 120.400 0.026 0.000 2.696 46 D HA 0.207 4.631 4.640 -0.359 0.000 0.251 46 D C -0.018 176.286 176.300 0.007 0.000 1.188 46 D CA -0.110 53.891 54.000 0.001 0.000 0.876 46 D CB 2.078 42.883 40.800 0.009 0.000 1.334 46 D HN 0.575 nan 8.370 nan 0.000 0.540 47 S N 1.450 117.147 115.700 -0.005 0.000 2.402 47 S HA -0.094 4.161 4.470 -0.359 0.000 0.229 47 S C 1.680 176.234 174.600 -0.075 0.000 1.021 47 S CA 1.176 59.363 58.200 -0.021 0.000 0.974 47 S CB 0.256 63.452 63.200 -0.006 0.000 0.800 47 S HN 0.557 nan 8.310 nan 0.000 0.484 48 T N 0.314 114.785 114.554 -0.138 0.000 2.953 48 T HA 0.079 4.214 4.350 -0.359 0.000 0.247 48 T C 1.134 175.568 174.700 -0.442 0.000 1.029 48 T CA 0.593 62.496 62.100 -0.330 0.000 1.144 48 T CB -0.129 68.442 68.868 -0.494 0.000 0.870 48 T HN 0.441 nan 8.240 nan 0.000 0.446 49 H N 0.507 119.547 119.070 -0.051 0.000 2.594 49 H HA 0.459 4.799 4.556 -0.361 0.000 0.279 49 H C 1.397 176.676 175.328 -0.082 0.000 1.042 49 H CA 0.466 56.464 56.048 -0.083 0.000 1.177 49 H CB 0.174 29.894 29.762 -0.070 0.000 1.524 49 H HN 0.509 nan 8.280 nan 0.000 0.537 50 G N 1.697 110.500 108.800 0.005 0.000 2.796 50 G HA2 -0.247 3.498 3.960 -0.359 0.000 0.571 50 G HA3 -0.247 3.498 3.960 -0.359 0.000 0.571 50 G C -0.412 174.484 174.900 -0.007 0.000 1.370 50 G CA -0.859 44.238 45.100 -0.005 0.000 0.856 50 G HN 0.323 nan 8.290 nan 0.000 0.538 51 R N -0.745 119.749 120.500 -0.010 0.000 2.623 51 R HA 0.201 4.326 4.340 -0.359 0.000 0.271 51 R C 0.303 176.552 176.300 -0.085 0.000 1.043 51 R CA -0.142 55.923 56.100 -0.059 0.000 1.083 51 R CB 0.301 30.568 30.300 -0.054 0.000 0.974 51 R HN 0.567 nan 8.270 nan 0.000 0.436 52 Y N 3.124 123.265 120.300 -0.266 0.000 2.544 52 Y HA -0.056 4.279 4.550 -0.360 0.000 0.330 52 Y C -0.153 175.662 175.900 -0.141 0.000 1.136 52 Y CA 0.094 58.035 58.100 -0.265 0.000 1.417 52 Y CB 0.525 38.722 38.460 -0.439 0.000 1.229 52 Y HN 0.203 nan 8.280 nan 0.000 0.532 53 K N 6.016 125.990 120.400 -0.709 0.000 2.219 53 K HA 0.496 4.601 4.320 -0.359 0.000 0.280 53 K C 0.197 176.398 176.600 -0.664 0.000 1.104 53 K CA 0.429 56.412 56.287 -0.506 0.000 0.925 53 K CB 0.045 32.346 32.500 -0.331 0.000 1.261 53 K HN 1.008 nan 8.250 nan 0.000 0.445 54 G N 0.939 109.532 108.800 -0.345 0.000 2.357 54 G HA2 -0.050 3.695 3.960 -0.359 0.000 0.289 54 G HA3 -0.050 3.695 3.960 -0.359 0.000 0.289 54 G C -1.076 173.909 174.900 0.142 0.000 1.302 54 G CA -0.708 44.328 45.100 -0.108 0.000 0.936 54 G HN 0.403 nan 8.290 nan 0.000 0.513 55 T N -2.384 112.321 114.554 0.250 0.000 2.885 55 T HA 0.764 4.899 4.350 -0.359 0.000 0.285 55 T C -0.687 174.157 174.700 0.241 0.000 1.019 55 T CA -0.653 61.566 62.100 0.198 0.000 1.010 55 T CB 2.006 70.941 68.868 0.111 0.000 1.022 55 T HN 1.505 nan 8.240 nan 0.000 0.466 56 V N 2.621 122.643 119.914 0.179 0.000 2.524 56 V HA 0.588 4.492 4.120 -0.359 0.000 0.297 56 V C -0.854 175.311 176.094 0.118 0.000 1.035 56 V CA -0.789 61.604 62.300 0.155 0.000 0.867 56 V CB 1.337 33.296 31.823 0.225 0.000 1.004 56 V HN 0.980 nan 8.190 nan 0.000 0.426 57 E N 2.301 122.549 120.200 0.080 0.000 2.423 57 E HA 0.598 4.732 4.350 -0.359 0.000 0.269 57 E C -1.233 175.417 176.600 0.083 0.000 0.948 57 E CA -0.847 55.588 56.400 0.058 0.000 0.802 57 E CB 2.703 32.397 29.700 -0.010 0.000 1.339 57 E HN 0.994 nan 8.360 nan 0.000 0.445 58 H N -1.340 117.747 119.070 0.027 0.000 2.538 58 H HA 0.720 5.061 4.556 -0.359 0.000 0.353 58 H C -0.891 174.437 175.328 0.001 0.000 1.109 58 H CA -0.835 55.215 56.048 0.005 0.000 1.192 58 H CB 1.980 31.753 29.762 0.018 0.000 1.555 58 H HN 0.194 nan 8.280 nan 0.000 0.518 59 K N 2.716 123.138 120.400 0.036 0.000 2.565 59 K HA 0.212 4.316 4.320 -0.359 0.000 0.249 59 K C -0.691 175.925 176.600 0.027 0.000 0.958 59 K CA -0.826 55.456 56.287 -0.009 0.000 0.806 59 K CB 0.721 33.199 32.500 -0.037 0.000 1.194 59 K HN 0.905 nan 8.250 nan 0.000 0.434 60 N N 2.368 121.093 118.700 0.040 0.000 2.727 60 N HA -0.207 4.317 4.740 -0.359 0.000 0.249 60 N C 0.374 175.895 175.510 0.019 0.000 1.048 60 N CA 1.562 54.629 53.050 0.027 0.000 0.714 60 N CB -1.424 37.066 38.487 0.006 0.000 0.959 60 N HN 1.096 nan 8.380 nan 0.000 0.544 61 G N -1.093 107.732 108.800 0.041 0.000 2.160 61 G HA2 -0.367 3.377 3.960 -0.359 0.000 0.251 61 G HA3 -0.367 3.377 3.960 -0.359 0.000 0.251 61 G C 0.063 174.934 174.900 -0.048 0.000 1.008 61 G CA 0.694 45.793 45.100 -0.002 0.000 0.724 61 G HN 0.646 nan 8.290 nan 0.000 0.514 62 R N -1.182 119.300 120.500 -0.030 0.000 2.740 62 R HA 0.646 4.770 4.340 -0.359 0.000 0.282 62 R C -0.372 175.895 176.300 -0.055 0.000 0.969 62 R CA -1.109 54.943 56.100 -0.080 0.000 0.918 62 R CB 1.607 31.860 30.300 -0.078 0.000 1.175 62 R HN 0.169 nan 8.270 nan 0.000 0.464 63 L N 2.898 124.046 121.223 -0.125 0.000 2.331 63 L HA 0.312 4.437 4.340 -0.359 0.000 0.278 63 L C -1.031 175.769 176.870 -0.117 0.000 1.106 63 L CA 0.037 54.800 54.840 -0.129 0.000 0.824 63 L CB 1.477 43.380 42.059 -0.259 0.000 1.142 63 L HN 0.324 nan 8.230 nan 0.000 0.443 64 V N 6.301 126.174 119.914 -0.069 0.000 2.380 64 V HA 0.395 4.299 4.120 -0.359 0.000 0.286 64 V C -0.514 175.556 176.094 -0.040 0.000 1.015 64 V CA -0.658 61.609 62.300 -0.054 0.000 0.834 64 V CB 1.491 33.298 31.823 -0.027 0.000 1.009 64 V HN 0.508 nan 8.190 nan 0.000 0.428 65 V N 3.765 123.639 119.914 -0.067 0.000 2.357 65 V HA 0.453 4.358 4.120 -0.359 0.000 0.284 65 V C 0.320 176.449 176.094 0.060 0.000 1.018 65 V CA -0.552 61.732 62.300 -0.027 0.000 0.841 65 V CB 1.196 32.904 31.823 -0.191 0.000 0.991 65 V HN 0.947 nan 8.190 nan 0.000 0.437 66 D N 4.561 125.044 120.400 0.138 0.000 2.751 66 D HA -0.208 4.217 4.640 -0.359 0.000 0.233 66 D C 0.887 177.222 176.300 0.059 0.000 1.149 66 D CA 1.184 55.258 54.000 0.124 0.000 0.682 66 D CB -0.749 40.149 40.800 0.163 0.000 1.068 66 D HN 0.904 nan 8.370 nan 0.000 0.429 67 N N -2.206 116.516 118.700 0.036 0.000 2.965 67 N HA -0.224 4.301 4.740 -0.359 0.000 0.232 67 N C 0.045 175.553 175.510 -0.003 0.000 0.913 67 N CA 0.841 53.899 53.050 0.013 0.000 0.981 67 N CB -1.167 37.328 38.487 0.014 0.000 1.077 67 N HN 0.460 nan 8.380 nan 0.000 0.589 68 L N 1.831 123.049 121.223 -0.009 0.000 2.257 68 L HA 0.283 4.407 4.340 -0.359 0.000 0.290 68 L C 0.676 177.513 176.870 -0.054 0.000 1.044 68 L CA -0.274 54.549 54.840 -0.029 0.000 0.810 68 L CB 0.984 43.026 42.059 -0.029 0.000 1.193 68 L HN -0.057 nan 8.230 nan 0.000 0.425 69 E N 4.226 124.393 120.200 -0.055 0.000 2.313 69 E HA 0.475 4.610 4.350 -0.359 0.000 0.276 69 E C -0.830 175.712 176.600 -0.097 0.000 1.031 69 E CA -0.190 56.167 56.400 -0.071 0.000 0.857 69 E CB 1.642 31.309 29.700 -0.055 0.000 1.040 69 E HN 0.412 nan 8.360 nan 0.000 0.408 70 I N 2.754 123.242 120.570 -0.136 0.000 2.533 70 I HA 0.185 4.140 4.170 -0.359 0.000 0.290 70 I C -0.059 175.919 176.117 -0.231 0.000 1.056 70 I CA -0.689 60.504 61.300 -0.178 0.000 1.057 70 I CB 1.670 39.536 38.000 -0.223 0.000 1.240 70 I HN 0.375 nan 8.210 nan 0.000 0.423 71 N N 4.471 123.000 118.700 -0.284 0.000 2.530 71 N HA 0.331 4.856 4.740 -0.359 0.000 0.273 71 N C -0.950 174.163 175.510 -0.662 0.000 1.173 71 N CA -0.219 52.558 53.050 -0.455 0.000 0.967 71 N CB 2.152 40.314 38.487 -0.542 0.000 1.109 71 N HN 0.175 nan 8.380 nan 0.000 0.453 72 V N 3.753 123.298 119.914 -0.614 0.000 2.417 72 V HA 0.433 4.338 4.120 -0.359 0.000 0.291 72 V C -0.540 175.235 176.094 -0.531 0.000 1.024 72 V CA -0.525 61.465 62.300 -0.516 0.000 0.861 72 V CB 0.540 32.187 31.823 -0.293 0.000 0.985 72 V HN 0.428 nan 8.190 nan 0.000 0.436 73 F N 2.513 122.378 119.950 -0.142 0.000 2.557 73 F HA 0.753 5.065 4.527 -0.359 0.000 0.336 73 F C 0.443 176.159 175.800 -0.141 0.000 1.058 73 F CA -0.870 57.032 58.000 -0.163 0.000 0.988 73 F CB 1.427 40.278 39.000 -0.249 0.000 1.275 73 F HN 0.339 nan 8.300 nan 0.000 0.488 77 E N 1.454 121.627 120.200 -0.045 0.000 2.171 77 E HA 0.230 4.364 4.350 -0.359 0.000 0.271 77 E C -2.332 174.103 176.600 -0.276 0.000 0.916 77 E CA -2.244 54.072 56.400 -0.140 0.000 0.774 77 E CB 1.454 31.094 29.700 -0.101 0.000 1.128 77 E HN -0.135 nan 8.360 nan 0.000 0.403 78 P HA -0.250 nan 4.420 nan 0.000 0.217 78 P C 1.107 178.208 177.300 -0.331 0.000 1.151 78 P CA 1.913 64.648 63.100 -0.607 0.000 0.849 78 P CB 0.217 31.208 31.700 -1.182 0.000 0.787 79 K N -0.169 120.068 120.400 -0.271 0.000 2.439 79 K HA -0.066 4.039 4.320 -0.359 0.000 0.197 79 K C 1.255 177.761 176.600 -0.157 0.000 1.041 79 K CA 1.217 57.410 56.287 -0.157 0.000 0.970 79 K CB -0.327 32.101 32.500 -0.120 0.000 0.773 79 K HN 0.187 nan 8.250 nan 0.000 0.479 80 E N 0.842 120.919 120.200 -0.204 0.000 2.476 80 E HA 0.181 4.316 4.350 -0.359 0.000 0.199 80 E C -0.107 176.282 176.600 -0.352 0.000 1.021 80 E CA -0.301 55.966 56.400 -0.222 0.000 0.907 80 E CB 0.322 29.915 29.700 -0.178 0.000 0.974 80 E HN 0.270 nan 8.360 nan 0.000 0.489 81 I N 3.035 123.325 120.570 -0.467 0.000 2.556 81 I HA 0.045 4.000 4.170 -0.359 0.000 0.284 81 I C -2.059 173.469 176.117 -0.982 0.000 1.114 81 I CA -1.940 58.844 61.300 -0.860 0.000 1.418 81 I CB 0.590 37.907 38.000 -1.139 0.000 1.394 81 I HN -0.241 nan 8.210 nan 0.000 0.552 82 P HA 0.022 nan 4.420 nan 0.000 0.228 82 P C 0.227 177.255 177.300 -0.453 0.000 1.748 82 P CA 0.095 62.744 63.100 -0.751 0.000 0.909 82 P CB -0.297 30.929 31.700 -0.789 0.000 1.882 83 W N 0.739 121.956 121.300 -0.139 0.000 2.342 83 W HA -0.236 4.209 4.660 -0.358 0.000 0.297 83 W C 2.417 178.954 176.519 0.029 0.000 1.213 83 W CA 1.108 58.461 57.345 0.013 0.000 1.251 83 W CB -1.096 28.389 29.460 0.041 0.000 1.136 83 W HN 0.179 nan 8.180 nan 0.000 0.526 84 S N 0.080 115.901 115.700 0.201 0.000 2.400 84 S HA -0.277 3.978 4.470 -0.359 0.000 0.232 84 S C 1.774 176.432 174.600 0.097 0.000 1.025 84 S CA 1.584 59.856 58.200 0.121 0.000 0.993 84 S CB -1.206 62.030 63.200 0.060 0.000 0.808 84 S HN 0.321 nan 8.310 nan 0.000 0.478 85 S N 1.347 117.092 115.700 0.075 0.000 2.489 85 S HA 0.059 4.314 4.470 -0.359 0.000 0.228 85 S C 1.301 175.984 174.600 0.138 0.000 0.995 85 S CA 0.385 58.635 58.200 0.083 0.000 0.934 85 S CB -0.502 62.731 63.200 0.054 0.000 0.771 85 S HN 0.921 nan 8.310 nan 0.000 0.522 86 V N -2.780 117.254 119.914 0.201 0.000 3.006 86 V HA 0.773 4.678 4.120 -0.359 0.000 0.357 86 V C 0.989 177.181 176.094 0.165 0.000 1.377 86 V CA -0.281 62.140 62.300 0.201 0.000 1.198 86 V CB -0.749 31.249 31.823 0.292 0.000 1.216 86 V HN 0.662 nan 8.190 nan 0.000 0.520 87 G N 1.415 110.297 108.800 0.137 0.000 2.171 87 G HA2 -0.266 3.479 3.960 -0.359 0.000 0.238 87 G HA3 -0.266 3.479 3.960 -0.359 0.000 0.238 87 G C 0.091 175.061 174.900 0.116 0.000 1.039 87 G CA 0.002 45.165 45.100 0.104 0.000 0.759 87 G HN 0.871 nan 8.290 nan 0.000 0.501 88 N N -1.497 117.297 118.700 0.156 0.000 2.696 88 N HA -0.125 4.399 4.740 -0.359 0.000 0.256 88 N C -1.767 173.811 175.510 0.113 0.000 1.031 88 N CA 1.433 54.571 53.050 0.146 0.000 0.730 88 N CB -0.909 37.650 38.487 0.121 0.000 0.894 88 N HN 0.614 nan 8.380 nan 0.000 0.544 89 P HA 0.120 nan 4.420 nan 0.000 0.277 89 P C -0.062 177.262 177.300 0.040 0.000 1.276 89 P CA -0.200 62.909 63.100 0.016 0.000 0.788 89 P CB 0.472 32.139 31.700 -0.055 0.000 1.114 90 Y N -0.944 119.242 120.300 -0.191 0.000 2.319 90 Y HA 0.188 4.522 4.550 -0.360 0.000 0.328 90 Y C 0.673 176.353 175.900 -0.367 0.000 1.133 90 Y CA -0.708 57.261 58.100 -0.219 0.000 1.265 90 Y CB 0.218 38.596 38.460 -0.136 0.000 1.218 90 Y HN -0.053 nan 8.280 nan 0.000 0.508 91 V N 4.798 124.502 119.914 -0.349 0.000 2.394 91 V HA 0.229 4.134 4.120 -0.359 0.000 0.282 91 V C -0.282 175.625 176.094 -0.312 0.000 1.031 91 V CA -1.053 60.916 62.300 -0.552 0.000 0.881 91 V CB 1.441 32.641 31.823 -1.037 0.000 0.982 91 V HN 0.460 nan 8.190 nan 0.000 0.451 92 V N 4.348 124.140 119.914 -0.203 0.000 2.370 92 V HA 0.165 4.069 4.120 -0.359 0.000 0.257 92 V C 0.538 176.605 176.094 -0.044 0.000 1.064 92 V CA -0.276 61.975 62.300 -0.081 0.000 0.975 92 V CB 0.872 32.682 31.823 -0.021 0.000 1.067 92 V HN 0.916 nan 8.190 nan 0.000 0.485 93 E N 4.994 125.182 120.200 -0.019 0.000 1.814 93 E HA 0.377 4.512 4.350 -0.359 0.000 0.264 93 E C 0.567 177.268 176.600 0.168 0.000 1.179 93 E CA -0.059 56.399 56.400 0.096 0.000 0.972 93 E CB 0.597 30.383 29.700 0.143 0.000 1.077 93 E HN 0.690 nan 8.360 nan 0.000 0.417 94 A N 3.439 126.372 122.820 0.187 0.000 2.630 94 A HA 0.127 4.231 4.320 -0.359 0.000 0.290 94 A C 1.362 179.061 177.584 0.192 0.000 1.267 94 A CA 0.264 52.410 52.037 0.182 0.000 0.950 94 A CB -0.297 18.805 19.000 0.169 0.000 1.144 94 A HN 0.569 nan 8.150 nan 0.000 0.527 95 T N -4.700 109.989 114.554 0.226 0.000 3.009 95 T HA 0.342 4.476 4.350 -0.359 0.000 0.258 95 T C 1.615 176.390 174.700 0.124 0.000 1.063 95 T CA 1.253 63.478 62.100 0.210 0.000 1.139 95 T CB -0.119 68.918 68.868 0.282 0.000 0.890 95 T HN 1.598 nan 8.240 nan 0.000 0.471 96 G N 0.151 109.017 108.800 0.110 0.000 2.159 96 G HA2 -0.255 3.490 3.960 -0.359 0.000 0.256 96 G HA3 -0.255 3.490 3.960 -0.359 0.000 0.256 96 G C 0.748 175.645 174.900 -0.005 0.000 0.977 96 G CA 0.289 45.422 45.100 0.055 0.000 0.652 96 G HN 0.639 nan 8.290 nan 0.000 0.531 97 V N -1.148 118.725 119.914 -0.068 0.000 3.455 97 V HA 0.309 4.214 4.120 -0.359 0.000 0.250 97 V C 0.469 176.306 176.094 -0.430 0.000 1.230 97 V CA 0.757 62.878 62.300 -0.298 0.000 1.105 97 V CB 0.098 31.633 31.823 -0.481 0.000 0.850 97 V HN 0.327 nan 8.190 nan 0.000 0.461 98 Y N 0.418 120.783 120.300 0.109 0.000 2.919 98 Y HA 0.538 4.873 4.550 -0.359 0.000 0.341 98 Y C 0.669 176.630 175.900 0.101 0.000 1.045 98 Y CA -0.432 57.728 58.100 0.101 0.000 1.218 98 Y CB 0.553 39.084 38.460 0.119 0.000 1.137 98 Y HN 0.001 nan 8.280 nan 0.000 0.577 99 L N 0.190 121.509 121.223 0.160 0.000 2.575 99 L HA 0.148 4.273 4.340 -0.359 0.000 0.228 99 L C 0.943 177.876 176.870 0.106 0.000 1.075 99 L CA -0.038 54.874 54.840 0.120 0.000 0.867 99 L CB 0.216 42.318 42.059 0.072 0.000 1.097 99 L HN 0.412 nan 8.230 nan 0.000 0.485 100 S N -0.481 115.283 115.700 0.106 0.000 2.601 100 S HA 0.293 4.547 4.470 -0.359 0.000 0.271 100 S C 1.342 175.997 174.600 0.092 0.000 1.305 100 S CA -0.671 57.580 58.200 0.085 0.000 1.022 100 S CB 1.429 64.673 63.200 0.073 0.000 0.940 100 S HN 0.106 nan 8.310 nan 0.000 0.525 101 I N 0.975 121.588 120.570 0.071 0.000 2.145 101 I HA -0.269 3.685 4.170 -0.359 0.000 0.244 101 I C 2.878 179.033 176.117 0.062 0.000 1.075 101 I CA 2.120 63.458 61.300 0.063 0.000 1.332 101 I CB -0.408 37.620 38.000 0.047 0.000 1.033 101 I HN 0.892 nan 8.210 nan 0.000 0.410 102 E N 0.811 121.046 120.200 0.057 0.000 2.085 102 E HA -0.261 3.873 4.350 -0.359 0.000 0.194 102 E C 2.228 178.865 176.600 0.061 0.000 0.994 102 E CA 1.457 57.887 56.400 0.051 0.000 0.801 102 E CB 0.001 29.729 29.700 0.047 0.000 0.743 102 E HN 0.532 nan 8.360 nan 0.000 0.453 103 A N 0.962 123.842 122.820 0.101 0.000 1.872 103 A HA -0.002 4.103 4.320 -0.359 0.000 0.214 103 A C 2.304 179.940 177.584 0.087 0.000 1.187 103 A CA 1.591 53.718 52.037 0.151 0.000 0.614 103 A CB -0.514 18.654 19.000 0.280 0.000 0.826 103 A HN 0.364 nan 8.150 nan 0.000 0.442 104 A N -0.755 122.146 122.820 0.135 0.000 2.067 104 A HA 0.090 4.195 4.320 -0.359 0.000 0.217 104 A C 2.229 179.896 177.584 0.138 0.000 1.156 104 A CA 1.472 53.619 52.037 0.182 0.000 0.683 104 A CB -0.577 18.548 19.000 0.208 0.000 0.808 104 A HN 0.403 nan 8.150 nan 0.000 0.455 105 S N 0.007 115.747 115.700 0.067 0.000 2.442 105 S HA -0.066 4.188 4.470 -0.359 0.000 0.236 105 S C 2.022 176.628 174.600 0.009 0.000 1.007 105 S CA 0.839 59.065 58.200 0.044 0.000 0.965 105 S CB -0.507 62.711 63.200 0.030 0.000 0.773 105 S HN 0.778 nan 8.310 nan 0.000 0.504 106 G N 1.986 110.743 108.800 -0.072 0.000 2.503 106 G HA2 -0.297 3.448 3.960 -0.359 0.000 0.221 106 G HA3 -0.297 3.448 3.960 -0.359 0.000 0.221 106 G C 1.147 175.999 174.900 -0.081 0.000 1.131 106 G CA 1.035 46.050 45.100 -0.141 0.000 0.756 106 G HN 0.544 nan 8.290 nan 0.000 0.572 107 H N 0.235 119.347 119.070 0.071 0.000 2.421 107 H HA -0.011 4.330 4.556 -0.359 0.000 0.298 107 H C 2.666 178.076 175.328 0.137 0.000 1.087 107 H CA 1.049 57.218 56.048 0.201 0.000 1.330 107 H CB 0.007 29.818 29.762 0.082 0.000 1.388 107 H HN 0.281 nan 8.280 nan 0.000 0.526 108 I N 0.487 121.152 120.570 0.159 0.000 2.353 108 I HA -0.148 3.806 4.170 -0.359 0.000 0.248 108 I C 2.323 178.489 176.117 0.083 0.000 1.119 108 I CA 0.621 61.974 61.300 0.089 0.000 1.417 108 I CB -0.994 37.032 38.000 0.043 0.000 1.078 108 I HN 0.052 nan 8.210 nan 0.000 0.421 109 S N 1.492 117.229 115.700 0.062 0.000 2.370 109 S HA -0.136 4.119 4.470 -0.359 0.000 0.226 109 S C 1.856 176.488 174.600 0.053 0.000 1.033 109 S CA 1.736 59.958 58.200 0.036 0.000 1.011 109 S CB -0.396 62.806 63.200 0.002 0.000 0.852 109 S HN 0.638 nan 8.310 nan 0.000 0.457 110 S N 0.124 115.881 115.700 0.096 0.000 2.671 110 S HA 0.478 4.733 4.470 -0.359 0.000 0.220 110 S C 1.189 175.914 174.600 0.209 0.000 0.951 110 S CA 0.387 58.644 58.200 0.096 0.000 0.932 110 S CB 0.233 63.444 63.200 0.018 0.000 0.777 110 S HN 0.756 nan 8.310 nan 0.000 0.508 111 G N 0.020 108.949 108.800 0.216 0.000 2.192 111 G HA2 0.033 3.778 3.960 -0.359 0.000 0.193 111 G HA3 0.033 3.778 3.960 -0.359 0.000 0.193 111 G C 0.197 175.212 174.900 0.191 0.000 0.999 111 G CA -0.339 44.879 45.100 0.196 0.000 0.659 111 G HN 1.087 nan 8.290 nan 0.000 0.503 112 A N -0.087 122.824 122.820 0.151 0.000 2.407 112 A HA 0.766 4.871 4.320 -0.359 0.000 0.248 112 A C 1.210 178.783 177.584 -0.019 0.000 1.082 112 A CA 0.902 52.902 52.037 -0.062 0.000 0.785 112 A CB 0.410 19.232 19.000 -0.297 0.000 1.020 112 A HN 0.384 nan 8.150 nan 0.000 0.489 113 R N -0.244 120.243 120.500 -0.021 0.000 2.090 113 R HA 0.098 4.223 4.340 -0.359 0.000 0.219 113 R C 0.214 176.402 176.300 -0.187 0.000 1.100 113 R CA 0.836 56.926 56.100 -0.017 0.000 0.991 113 R CB 0.121 30.508 30.300 0.144 0.000 0.893 113 R HN 0.699 nan 8.270 nan 0.000 0.443 114 R N -0.366 119.907 120.500 -0.378 0.000 2.836 114 R HA 0.457 4.581 4.340 -0.359 0.000 0.269 114 R C -1.310 174.793 176.300 -0.329 0.000 1.010 114 R CA -0.878 54.936 56.100 -0.476 0.000 0.930 114 R CB 2.037 31.722 30.300 -1.024 0.000 1.218 114 R HN -0.162 nan 8.270 nan 0.000 0.473 115 V N 2.223 122.005 119.914 -0.219 0.000 2.588 115 V HA 0.490 4.395 4.120 -0.359 0.000 0.304 115 V C -0.370 175.659 176.094 -0.108 0.000 1.042 115 V CA -0.836 61.368 62.300 -0.160 0.000 0.877 115 V CB 2.031 33.818 31.823 -0.060 0.000 0.996 115 V HN 0.519 nan 8.190 nan 0.000 0.425 116 I N 4.417 124.932 120.570 -0.090 0.000 2.330 116 I HA 0.357 4.312 4.170 -0.359 0.000 0.289 116 I C -0.007 176.118 176.117 0.013 0.000 1.001 116 I CA -0.221 61.057 61.300 -0.037 0.000 1.193 116 I CB 1.765 39.741 38.000 -0.040 0.000 1.345 116 I HN 0.322 nan 8.210 nan 0.000 0.461 117 V N 5.241 125.187 119.914 0.054 0.000 2.488 117 V HA 0.128 4.033 4.120 -0.359 0.000 0.277 117 V C 1.127 177.303 176.094 0.136 0.000 1.046 117 V CA -0.321 62.041 62.300 0.103 0.000 0.986 117 V CB 1.091 32.980 31.823 0.111 0.000 0.989 117 V HN 0.880 nan 8.190 nan 0.000 0.475 118 T N 1.661 116.321 114.554 0.177 0.000 3.418 118 T HA 0.663 4.798 4.350 -0.359 0.000 0.239 118 T C 0.041 174.903 174.700 0.270 0.000 0.905 118 T CA 0.319 62.600 62.100 0.302 0.000 0.929 118 T CB -0.232 68.826 68.868 0.316 0.000 1.121 118 T HN 1.078 nan 8.240 nan 0.000 0.608 119 A N 1.007 123.946 122.820 0.198 0.000 2.566 119 A HA 0.721 4.826 4.320 -0.359 0.000 0.290 119 A C -3.192 174.453 177.584 0.103 0.000 1.071 119 A CA -1.727 50.373 52.037 0.106 0.000 0.658 119 A CB 0.319 19.353 19.000 0.056 0.000 1.285 119 A HN 0.187 nan 8.150 nan 0.000 0.427 120 P HA 0.187 nan 4.420 nan 0.000 0.264 120 P C -0.278 177.055 177.300 0.055 0.000 1.183 120 P CA 0.622 63.755 63.100 0.056 0.000 0.763 120 P CB 0.727 32.446 31.700 0.032 0.000 0.807 121 S N 3.530 119.263 115.700 0.055 0.000 2.501 121 S HA 0.486 4.740 4.470 -0.359 0.000 0.301 121 S C -1.321 173.303 174.600 0.041 0.000 1.096 121 S CA -1.912 56.320 58.200 0.054 0.000 1.063 121 S CB 0.563 63.801 63.200 0.063 0.000 1.042 121 S HN 0.277 nan 8.310 nan 0.000 0.494 122 P HA -0.031 nan 4.420 nan 0.000 0.218 122 P C 0.092 177.410 177.300 0.029 0.000 1.149 122 P CA 1.303 64.420 63.100 0.029 0.000 0.817 122 P CB 0.072 31.788 31.700 0.027 0.000 0.785 123 D N -1.505 118.916 120.400 0.036 0.000 2.348 123 D HA 0.164 4.589 4.640 -0.359 0.000 0.283 123 D C 0.777 177.100 176.300 0.039 0.000 1.096 123 D CA -0.121 53.900 54.000 0.034 0.000 0.863 123 D CB -0.949 39.870 40.800 0.032 0.000 1.465 123 D HN 0.076 nan 8.370 nan 0.000 0.515 124 A N 1.637 124.485 122.820 0.047 0.000 2.498 124 A HA 0.451 4.556 4.320 -0.359 0.000 0.239 124 A C -2.260 175.355 177.584 0.051 0.000 1.068 124 A CA -0.707 51.361 52.037 0.052 0.000 0.766 124 A CB -0.349 18.687 19.000 0.060 0.000 1.003 124 A HN 0.018 nan 8.150 nan 0.000 0.497 125 P HA 0.097 nan 4.420 nan 0.000 0.264 125 P C -0.284 177.051 177.300 0.059 0.000 1.193 125 P CA 0.628 63.763 63.100 0.059 0.000 0.763 125 P CB 0.291 32.038 31.700 0.078 0.000 0.810 126 M N 3.479 123.110 119.600 0.050 0.000 2.249 126 M HA 0.342 4.607 4.480 -0.359 0.000 0.351 126 M C -0.150 176.175 176.300 0.041 0.000 1.180 126 M CA 0.046 55.373 55.300 0.046 0.000 1.127 126 M CB 0.473 33.097 32.600 0.041 0.000 1.546 126 M HN 0.154 nan 8.290 nan 0.000 0.461 127 L N 3.625 124.865 121.223 0.030 0.000 2.555 127 L HA 0.450 4.575 4.340 -0.359 0.000 0.264 127 L C -1.274 175.586 176.870 -0.017 0.000 0.972 127 L CA -0.731 54.116 54.840 0.011 0.000 0.876 127 L CB 1.682 43.752 42.059 0.018 0.000 1.216 127 L HN 0.356 nan 8.230 nan 0.000 0.415 128 V N 3.741 123.641 119.914 -0.023 0.000 2.347 128 V HA 0.382 4.286 4.120 -0.359 0.000 0.280 128 V C 0.608 176.663 176.094 -0.065 0.000 1.021 128 V CA -0.563 61.716 62.300 -0.034 0.000 0.847 128 V CB 1.568 33.383 31.823 -0.013 0.000 0.990 128 V HN 0.634 nan 8.190 nan 0.000 0.444 129 M N 3.438 122.986 119.600 -0.087 0.000 2.248 129 M HA 0.248 4.513 4.480 -0.359 0.000 0.345 129 M C 1.451 177.703 176.300 -0.079 0.000 1.243 129 M CA 1.294 56.523 55.300 -0.117 0.000 1.090 129 M CB -0.245 32.289 32.600 -0.111 0.000 1.683 129 M HN 1.055 nan 8.290 nan 0.000 0.450 130 G N 2.380 111.126 108.800 -0.090 0.000 2.241 130 G HA2 -0.211 3.534 3.960 -0.359 0.000 0.244 130 G HA3 -0.211 3.534 3.960 -0.359 0.000 0.244 130 G C 0.456 175.328 174.900 -0.045 0.000 0.998 130 G CA 0.326 45.394 45.100 -0.054 0.000 0.621 130 G HN 0.541 nan 8.290 nan 0.000 0.519 131 V N 0.299 120.183 119.914 -0.050 0.000 2.948 131 V HA 0.295 4.200 4.120 -0.359 0.000 0.234 131 V C 1.262 177.337 176.094 -0.031 0.000 1.205 131 V CA 1.553 63.834 62.300 -0.032 0.000 1.234 131 V CB 0.390 32.199 31.823 -0.022 0.000 1.020 131 V HN 0.776 nan 8.190 nan 0.000 0.491 132 N N 0.389 119.064 118.700 -0.042 0.000 2.330 132 N HA -0.043 4.481 4.740 -0.359 0.000 0.249 132 N C 1.074 176.567 175.510 -0.028 0.000 1.413 132 N CA 0.523 53.559 53.050 -0.023 0.000 0.817 132 N CB -0.010 38.476 38.487 -0.001 0.000 1.362 132 N HN 0.546 nan 8.380 nan 0.000 0.499 133 E N 1.667 121.802 120.200 -0.109 0.000 2.268 133 E HA -0.145 3.990 4.350 -0.359 0.000 0.195 133 E C 0.669 177.263 176.600 -0.011 0.000 0.995 133 E CA 0.781 57.080 56.400 -0.170 0.000 0.836 133 E CB -0.174 29.210 29.700 -0.528 0.000 0.763 133 E HN 0.354 nan 8.360 nan 0.000 0.491 134 K N 0.528 120.931 120.400 0.004 0.000 2.515 134 K HA -0.077 4.028 4.320 -0.359 0.000 0.196 134 K C 0.989 177.684 176.600 0.158 0.000 1.038 134 K CA 1.019 57.399 56.287 0.156 0.000 0.967 134 K CB 0.094 32.648 32.500 0.090 0.000 0.780 134 K HN 0.088 nan 8.250 nan 0.000 0.483 135 D N -0.016 120.461 120.400 0.128 0.000 2.312 135 D HA -0.127 4.297 4.640 -0.359 0.000 0.211 135 D C 0.157 176.553 176.300 0.159 0.000 0.964 135 D CA 0.465 54.531 54.000 0.110 0.000 0.877 135 D CB -0.222 40.626 40.800 0.080 0.000 0.924 135 D HN 0.136 nan 8.370 nan 0.000 0.515 136 Y N 2.122 122.486 120.300 0.107 0.000 2.721 136 Y HA 0.052 4.387 4.550 -0.359 0.000 0.329 136 Y C 0.059 175.995 175.900 0.061 0.000 1.211 136 Y CA -0.377 57.786 58.100 0.104 0.000 1.512 136 Y CB 0.025 38.602 38.460 0.195 0.000 1.249 136 Y HN -0.269 nan 8.280 nan 0.000 0.549 137 N N 8.824 127.286 118.700 -0.397 0.000 2.558 137 N HA 0.314 4.839 4.740 -0.359 0.000 0.242 137 N C -2.292 172.766 175.510 -0.753 0.000 0.979 137 N CA -2.522 50.243 53.050 -0.475 0.000 0.931 137 N CB 1.498 39.864 38.487 -0.201 0.000 1.122 137 N HN 0.333 nan 8.380 nan 0.000 0.508 138 P HA -0.001 nan 4.420 nan 0.000 0.220 138 P C 1.155 178.289 177.300 -0.278 0.000 1.148 138 P CA 0.789 63.508 63.100 -0.634 0.000 0.803 138 P CB 0.235 31.705 31.700 -0.383 0.000 0.782 139 G N -0.279 108.382 108.800 -0.233 0.000 2.448 139 G HA2 -0.160 3.585 3.960 -0.359 0.000 0.218 139 G HA3 -0.160 3.585 3.960 -0.359 0.000 0.218 139 G C 1.448 176.285 174.900 -0.106 0.000 1.135 139 G CA 1.152 46.170 45.100 -0.136 0.000 0.784 139 G HN 0.467 nan 8.290 nan 0.000 0.543 140 S N -1.460 114.167 115.700 -0.121 0.000 2.649 140 S HA 0.409 4.664 4.470 -0.359 0.000 0.246 140 S C 0.594 175.165 174.600 -0.049 0.000 1.057 140 S CA -0.448 57.709 58.200 -0.072 0.000 1.051 140 S CB 0.195 63.359 63.200 -0.060 0.000 1.018 140 S HN 0.101 nan 8.310 nan 0.000 0.569 141 M N 2.752 122.315 119.600 -0.061 0.000 2.085 141 M HA 0.355 4.620 4.480 -0.359 0.000 0.309 141 M C 0.416 176.753 176.300 0.062 0.000 0.947 141 M CA -0.314 55.000 55.300 0.023 0.000 0.918 141 M CB 1.930 34.587 32.600 0.094 0.000 1.504 141 M HN 0.314 nan 8.290 nan 0.000 0.420 142 T N -1.111 113.460 114.554 0.028 0.000 3.014 142 T HA 0.263 4.397 4.350 -0.359 0.000 0.250 142 T C 0.413 175.104 174.700 -0.015 0.000 1.060 142 T CA -0.023 62.075 62.100 -0.004 0.000 1.040 142 T CB 0.301 69.157 68.868 -0.021 0.000 0.971 142 T HN 0.401 nan 8.240 nan 0.000 0.497 143 V N 3.093 123.019 119.914 0.021 0.000 2.407 143 V HA 0.701 4.605 4.120 -0.359 0.000 0.291 143 V C -0.292 175.828 176.094 0.044 0.000 1.018 143 V CA -0.921 61.393 62.300 0.023 0.000 0.842 143 V CB 1.557 33.406 31.823 0.042 0.000 0.996 143 V HN 0.474 nan 8.190 nan 0.000 0.426 144 V N 2.301 122.232 119.914 0.029 0.000 3.074 144 V HA 0.913 4.818 4.120 -0.359 0.000 0.314 144 V C -0.333 175.783 176.094 0.037 0.000 1.117 144 V CA -0.614 61.711 62.300 0.041 0.000 1.014 144 V CB 2.296 34.135 31.823 0.028 0.000 1.057 144 V HN 0.750 nan 8.190 nan 0.000 0.438 145 S N 1.165 116.894 115.700 0.049 0.000 2.473 145 S HA 0.409 4.664 4.470 -0.359 0.000 0.307 145 S C 0.250 174.885 174.600 0.058 0.000 1.094 145 S CA -0.633 57.606 58.200 0.065 0.000 1.070 145 S CB 1.148 64.392 63.200 0.073 0.000 1.019 145 S HN 0.993 nan 8.310 nan 0.000 0.480 146 N N 3.051 121.796 118.700 0.075 0.000 2.322 146 N HA 0.259 4.784 4.740 -0.359 0.000 0.216 146 N C 0.577 176.181 175.510 0.157 0.000 1.144 146 N CA 0.586 53.663 53.050 0.046 0.000 0.830 146 N CB -0.176 38.266 38.487 -0.076 0.000 1.034 146 N HN 0.927 nan 8.380 nan 0.000 0.484 147 A N 0.206 123.126 122.820 0.166 0.000 6.366 147 A HA -0.230 3.875 4.320 -0.359 0.000 0.248 147 A C 0.399 178.129 177.584 0.244 0.000 2.181 147 A CA 0.580 52.715 52.037 0.165 0.000 0.702 147 A CB -1.860 17.210 19.000 0.116 0.000 1.003 147 A HN 0.598 nan 8.150 nan 0.000 0.367 151 T N 2.921 117.431 114.554 -0.074 0.000 2.788 151 T HA -0.051 4.083 4.350 -0.359 0.000 0.268 151 T C 1.744 176.415 174.700 -0.049 0.000 1.044 151 T CA 1.113 63.188 62.100 -0.042 0.000 1.139 151 T CB -0.295 68.580 68.868 0.012 0.000 0.867 151 T HN 0.344 nan 8.240 nan 0.000 0.454 152 N N 0.258 118.946 118.700 -0.019 0.000 2.459 152 N HA -0.055 4.470 4.740 -0.359 0.000 0.181 152 N C 2.006 177.466 175.510 -0.083 0.000 1.046 152 N CA 0.575 53.620 53.050 -0.008 0.000 0.904 152 N CB -0.157 38.384 38.487 0.089 0.000 0.964 152 N HN 0.391 nan 8.380 nan 0.000 0.444 153 C N 0.134 119.282 119.300 -0.253 0.000 2.538 153 C HA 0.132 4.377 4.460 -0.359 0.000 0.281 153 C C 2.588 177.477 174.990 -0.169 0.000 1.320 153 C CA -0.051 58.785 59.018 -0.304 0.000 1.714 153 C CB -0.987 26.255 27.740 -0.829 0.000 2.095 153 C HN 0.296 nan 8.230 nan 0.000 0.497 154 L N 2.048 123.169 121.223 -0.170 0.000 2.056 154 L HA 0.159 4.284 4.340 -0.359 0.000 0.207 154 L C 2.632 179.477 176.870 -0.041 0.000 1.078 154 L CA 2.454 57.244 54.840 -0.083 0.000 0.749 154 L CB -0.974 41.040 42.059 -0.074 0.000 0.901 154 L HN 0.387 nan 8.230 nan 0.000 0.433 155 A N 0.129 122.923 122.820 -0.042 0.000 1.858 155 A HA -0.082 4.023 4.320 -0.359 0.000 0.216 155 A C 0.053 177.631 177.584 -0.009 0.000 1.190 155 A CA 1.833 53.857 52.037 -0.022 0.000 0.617 155 A CB -2.069 16.919 19.000 -0.020 0.000 0.827 155 A HN 0.424 nan 8.150 nan 0.000 0.443 156 P HA -0.141 nan 4.420 nan 0.000 0.215 156 P C 1.658 178.964 177.300 0.009 0.000 1.153 156 P CA 0.887 63.988 63.100 0.002 0.000 0.853 156 P CB -0.092 31.614 31.700 0.010 0.000 0.788 157 L N -0.015 121.218 121.223 0.018 0.000 1.994 157 L HA -0.086 4.039 4.340 -0.359 0.000 0.208 157 L C 2.292 179.184 176.870 0.036 0.000 1.071 157 L CA 2.227 57.087 54.840 0.034 0.000 0.745 157 L CB -1.642 40.459 42.059 0.069 0.000 0.892 157 L HN -0.106 nan 8.230 nan 0.000 0.431 158 A N -0.671 122.168 122.820 0.031 0.000 1.933 158 A HA -0.272 3.833 4.320 -0.359 0.000 0.218 158 A C 2.436 180.058 177.584 0.063 0.000 1.175 158 A CA 1.991 54.053 52.037 0.042 0.000 0.628 158 A CB -0.647 18.359 19.000 0.010 0.000 0.814 158 A HN 0.544 nan 8.150 nan 0.000 0.444 159 K N -0.233 120.191 120.400 0.041 0.000 1.991 159 K HA -0.124 3.981 4.320 -0.359 0.000 0.212 159 K C 1.804 178.432 176.600 0.047 0.000 1.049 159 K CA 1.844 58.162 56.287 0.052 0.000 0.932 159 K CB -0.378 32.133 32.500 0.019 0.000 0.717 159 K HN 0.195 nan 8.250 nan 0.000 0.441 160 V N 1.836 121.758 119.914 0.014 0.000 2.324 160 V HA -0.278 3.627 4.120 -0.359 0.000 0.250 160 V C 2.345 178.439 176.094 0.000 0.000 1.060 160 V CA 1.495 63.782 62.300 -0.022 0.000 1.042 160 V CB -0.416 31.379 31.823 -0.046 0.000 0.650 160 V HN 0.385 nan 8.190 nan 0.000 0.450 161 I N -0.553 120.068 120.570 0.085 0.000 2.500 161 I HA -0.123 3.831 4.170 -0.359 0.000 0.252 161 I C 2.321 178.564 176.117 0.211 0.000 1.142 161 I CA 1.649 63.075 61.300 0.211 0.000 1.451 161 I CB -1.293 36.825 38.000 0.196 0.000 1.093 161 I HN 0.435 nan 8.210 nan 0.000 0.430 162 H N 1.511 120.612 119.070 0.052 0.000 2.307 162 H HA -0.057 4.281 4.556 -0.362 0.000 0.303 162 H C 2.070 177.389 175.328 -0.015 0.000 1.073 162 H CA 1.803 57.873 56.048 0.036 0.000 1.338 162 H CB 0.133 29.907 29.762 0.021 0.000 1.389 162 H HN 0.262 nan 8.280 nan 0.000 0.503 163 E N -0.342 119.799 120.200 -0.099 0.000 2.097 163 E HA -0.242 3.893 4.350 -0.359 0.000 0.196 163 E C 2.293 178.726 176.600 -0.278 0.000 1.000 163 E CA 1.287 57.571 56.400 -0.193 0.000 0.804 163 E CB 0.026 29.660 29.700 -0.110 0.000 0.740 163 E HN 0.212 nan 8.360 nan 0.000 0.454 164 R N -0.300 119.982 120.500 -0.362 0.000 2.100 164 R HA -0.030 4.095 4.340 -0.359 0.000 0.220 164 R C 1.175 176.975 176.300 -0.833 0.000 1.091 164 R CA 1.353 57.024 56.100 -0.716 0.000 0.986 164 R CB 0.084 29.743 30.300 -1.069 0.000 0.888 164 R HN 0.126 nan 8.270 nan 0.000 0.444 165 F N -1.739 118.169 119.950 -0.070 0.000 2.834 165 F HA 0.466 4.777 4.527 -0.359 0.000 0.332 165 F C 0.538 176.312 175.800 -0.044 0.000 1.056 165 F CA 0.090 58.063 58.000 -0.044 0.000 1.178 165 F CB 0.529 39.521 39.000 -0.013 0.000 1.037 165 F HN 0.129 nan 8.300 nan 0.000 0.580 166 G N 2.507 111.337 108.800 0.050 0.000 3.396 166 G HA2 -0.222 3.523 3.960 -0.359 0.000 0.682 166 G HA3 -0.222 3.523 3.960 -0.359 0.000 0.682 166 G C -0.586 174.461 174.900 0.245 0.000 0.924 166 G CA -0.782 44.339 45.100 0.034 0.000 0.770 166 G HN 0.234 nan 8.290 nan 0.000 0.484 167 I N 3.245 124.082 120.570 0.445 0.000 2.322 167 I HA 0.119 4.074 4.170 -0.359 0.000 0.292 167 I C 1.788 178.021 176.117 0.193 0.000 1.060 167 I CA -0.841 60.613 61.300 0.257 0.000 1.309 167 I CB 1.098 39.200 38.000 0.170 0.000 1.415 167 I HN 0.317 nan 8.210 nan 0.000 0.492 168 V N 5.738 125.739 119.914 0.145 0.000 2.379 168 V HA -0.118 3.787 4.120 -0.359 0.000 0.245 168 V C 0.800 176.940 176.094 0.078 0.000 1.044 168 V CA 1.529 63.892 62.300 0.106 0.000 1.036 168 V CB -0.666 31.210 31.823 0.088 0.000 0.664 168 V HN 0.948 nan 8.190 nan 0.000 0.453 169 E N -1.422 118.829 120.200 0.085 0.000 2.388 169 E HA 0.590 4.725 4.350 -0.359 0.000 0.280 169 E C -0.664 175.987 176.600 0.085 0.000 1.019 169 E CA -0.532 55.909 56.400 0.068 0.000 0.806 169 E CB 1.884 31.621 29.700 0.062 0.000 1.246 169 E HN 0.126 nan 8.360 nan 0.000 0.443 170 G N 1.175 110.012 108.800 0.062 0.000 2.706 170 G HA2 0.581 4.325 3.960 -0.359 0.000 0.297 170 G HA3 0.581 4.325 3.960 -0.359 0.000 0.297 170 G C -1.560 173.366 174.900 0.044 0.000 1.403 170 G CA -0.851 44.284 45.100 0.059 0.000 0.954 170 G HN 0.343 nan 8.290 nan 0.000 0.500 171 L N 2.177 123.427 121.223 0.045 0.000 2.349 171 L HA 0.571 4.695 4.340 -0.359 0.000 0.278 171 L C 0.112 176.992 176.870 0.017 0.000 0.996 171 L CA -0.640 54.219 54.840 0.031 0.000 0.825 171 L CB 2.177 44.264 42.059 0.046 0.000 1.243 171 L HN 0.434 nan 8.230 nan 0.000 0.412 172 M N 2.583 122.188 119.600 0.008 0.000 2.363 172 M HA 0.473 4.738 4.480 -0.359 0.000 0.343 172 M C -1.033 175.272 176.300 0.009 0.000 1.165 172 M CA -0.047 55.255 55.300 0.004 0.000 1.046 172 M CB 1.653 34.252 32.600 -0.002 0.000 1.648 172 M HN 0.504 nan 8.290 nan 0.000 0.452 173 T N 2.547 117.117 114.554 0.025 0.000 2.812 173 T HA 0.300 4.435 4.350 -0.359 0.000 0.282 173 T C -0.534 174.209 174.700 0.072 0.000 0.990 173 T CA -0.379 61.752 62.100 0.052 0.000 0.960 173 T CB 1.451 70.396 68.868 0.128 0.000 0.948 173 T HN 0.696 nan 8.240 nan 0.000 0.438 174 T N 2.956 117.568 114.554 0.097 0.000 2.749 174 T HA 0.447 4.582 4.350 -0.359 0.000 0.287 174 T C -0.221 174.598 174.700 0.199 0.000 0.970 174 T CA -0.474 61.722 62.100 0.161 0.000 0.980 174 T CB 0.240 69.269 68.868 0.269 0.000 0.924 174 T HN 0.334 nan 8.240 nan 0.000 0.456 175 V N 7.738 127.746 119.914 0.157 0.000 2.368 175 V HA 0.314 4.219 4.120 -0.359 0.000 0.266 175 V C 0.223 176.397 176.094 0.133 0.000 1.045 175 V CA -0.582 61.824 62.300 0.177 0.000 0.899 175 V CB 0.304 32.181 31.823 0.091 0.000 1.006 175 V HN 0.794 nan 8.190 nan 0.000 0.470 176 H N 3.667 122.786 119.070 0.081 0.000 2.572 176 H HA 0.680 5.022 4.556 -0.357 0.000 0.359 176 H C 0.074 175.410 175.328 0.013 0.000 1.134 176 H CA -0.253 55.812 56.048 0.029 0.000 1.187 176 H CB 2.136 31.935 29.762 0.061 0.000 1.597 176 H HN 0.698 nan 8.280 nan 0.000 0.524 177 A N 3.768 126.609 122.820 0.035 0.000 2.448 177 A HA 0.161 4.266 4.320 -0.359 0.000 0.239 177 A C -0.468 177.223 177.584 0.179 0.000 1.080 177 A CA -0.137 51.892 52.037 -0.013 0.000 0.779 177 A CB -0.376 18.512 19.000 -0.187 0.000 1.026 177 A HN 0.639 nan 8.150 nan 0.000 0.499 178 Y N 0.020 120.421 120.300 0.168 0.000 2.314 178 Y HA 0.571 4.908 4.550 -0.355 0.000 0.334 178 Y C 0.683 176.658 175.900 0.124 0.000 1.266 178 Y CA -0.456 57.722 58.100 0.130 0.000 1.391 178 Y CB -0.086 38.435 38.460 0.103 0.000 1.306 178 Y HN 0.814 nan 8.280 nan 0.000 0.558 179 T N -2.409 112.353 114.554 0.347 0.000 2.742 179 T HA 0.670 4.804 4.350 -0.359 0.000 0.282 179 T C 0.886 175.696 174.700 0.183 0.000 1.025 179 T CA -0.605 61.631 62.100 0.227 0.000 1.020 179 T CB 1.139 70.082 68.868 0.125 0.000 1.317 179 T HN 0.919 nan 8.240 nan 0.000 0.538 180 A N 0.514 123.409 122.820 0.125 0.000 2.070 180 A HA 0.024 4.129 4.320 -0.359 0.000 0.220 180 A C 2.352 179.966 177.584 0.050 0.000 1.159 180 A CA 2.234 54.323 52.037 0.086 0.000 0.656 180 A CB -1.710 17.333 19.000 0.071 0.000 0.800 180 A HN 1.143 nan 8.150 nan 0.000 0.453 181 T N -2.327 112.252 114.554 0.042 0.000 2.995 181 T HA -0.005 4.130 4.350 -0.359 0.000 0.269 181 T C 1.038 175.743 174.700 0.009 0.000 1.091 181 T CA 0.699 62.810 62.100 0.018 0.000 1.128 181 T CB -0.253 68.621 68.868 0.010 0.000 0.891 181 T HN 0.602 nan 8.240 nan 0.000 0.492 182 Q N 0.682 120.490 119.800 0.014 0.000 2.414 182 Q HA 0.418 4.543 4.340 -0.359 0.000 0.206 182 Q C -0.340 175.621 176.000 -0.065 0.000 1.058 182 Q CA -0.546 55.243 55.803 -0.023 0.000 1.025 182 Q CB 0.570 29.298 28.738 -0.016 0.000 1.196 182 Q HN 0.139 nan 8.270 nan 0.000 0.586 183 K N 0.345 120.673 120.400 -0.119 0.000 2.328 183 K HA 0.222 4.327 4.320 -0.359 0.000 0.246 183 K C 0.694 177.144 176.600 -0.250 0.000 0.955 183 K CA -0.276 55.932 56.287 -0.132 0.000 0.817 183 K CB 1.671 34.115 32.500 -0.093 0.000 1.208 183 K HN 0.787 nan 8.250 nan 0.000 0.432 184 T N -2.708 111.740 114.554 -0.177 0.000 2.942 184 T HA 0.021 4.156 4.350 -0.359 0.000 0.265 184 T C 1.159 175.764 174.700 -0.159 0.000 1.062 184 T CA 0.602 62.593 62.100 -0.182 0.000 1.139 184 T CB -0.243 68.664 68.868 0.064 0.000 0.883 184 T HN 0.395 nan 8.240 nan 0.000 0.468 185 V N -1.660 118.194 119.914 -0.100 0.000 3.130 185 V HA 0.565 4.469 4.120 -0.359 0.000 0.310 185 V C -1.499 174.550 176.094 -0.075 0.000 1.158 185 V CA -1.659 60.599 62.300 -0.070 0.000 1.029 185 V CB 1.615 33.419 31.823 -0.031 0.000 1.057 185 V HN -0.033 nan 8.190 nan 0.000 0.436 186 D N 1.938 122.301 120.400 -0.062 0.000 2.581 186 D HA 0.463 4.888 4.640 -0.359 0.000 0.238 186 D C 0.437 176.700 176.300 -0.060 0.000 1.145 186 D CA 1.806 55.770 54.000 -0.059 0.000 0.866 186 D CB 0.734 41.504 40.800 -0.051 0.000 1.151 186 D HN 1.173 nan 8.370 nan 0.000 0.500 187 G N 1.757 110.520 108.800 -0.063 0.000 2.749 187 G HA2 0.602 4.346 3.960 -0.359 0.000 0.300 187 G HA3 0.602 4.346 3.960 -0.359 0.000 0.300 187 G C -2.946 171.916 174.900 -0.065 0.000 1.352 187 G CA -1.000 44.063 45.100 -0.061 0.000 0.789 187 G HN 0.248 nan 8.290 nan 0.000 0.509 188 P HA 0.416 nan 4.420 nan 0.000 0.281 188 P C -0.725 176.560 177.300 -0.024 0.000 1.252 188 P CA -0.153 62.913 63.100 -0.058 0.000 0.778 188 P CB 1.708 33.379 31.700 -0.049 0.000 0.895 189 S N 2.439 118.138 115.700 -0.001 0.000 2.413 189 S HA 0.165 4.420 4.470 -0.359 0.000 0.170 189 S C 0.905 175.588 174.600 0.138 0.000 1.294 189 S CA -0.659 57.573 58.200 0.053 0.000 1.201 189 S CB -0.046 63.188 63.200 0.057 0.000 1.328 189 S HN 0.246 nan 8.310 nan 0.000 0.418 190 K N 1.767 122.237 120.400 0.117 0.000 2.113 190 K HA -0.094 4.011 4.320 -0.359 0.000 0.208 190 K C 1.072 177.828 176.600 0.259 0.000 1.047 190 K CA 1.353 57.755 56.287 0.192 0.000 0.928 190 K CB -0.023 32.543 32.500 0.111 0.000 0.716 190 K HN 0.373 nan 8.250 nan 0.000 0.446 191 K N 0.348 120.836 120.400 0.146 0.000 2.387 191 K HA 0.014 4.119 4.320 -0.359 0.000 0.198 191 K C -0.669 175.960 176.600 0.047 0.000 1.022 191 K CA 0.136 56.467 56.287 0.073 0.000 1.128 191 K CB 0.555 33.075 32.500 0.034 0.000 0.853 191 K HN 0.020 nan 8.250 nan 0.000 0.523 192 D N -1.209 119.270 120.400 0.131 0.000 2.684 192 D HA 0.029 4.454 4.640 -0.359 0.000 0.233 192 D C -0.182 176.258 176.300 0.233 0.000 1.374 192 D CA -0.403 53.654 54.000 0.095 0.000 0.906 192 D CB -0.246 40.580 40.800 0.043 0.000 1.526 192 D HN -0.154 nan 8.370 nan 0.000 0.518 193 W N 2.178 123.468 121.300 -0.017 0.000 2.338 193 W HA -0.009 4.435 4.660 -0.359 0.000 0.304 193 W C 2.030 178.541 176.519 -0.014 0.000 1.212 193 W CA 0.668 58.004 57.345 -0.015 0.000 1.264 193 W CB -0.524 28.929 29.460 -0.011 0.000 1.142 193 W HN 0.411 nan 8.180 nan 0.000 0.512 194 R N -0.789 119.844 120.500 0.222 0.000 2.120 194 R HA -0.062 4.062 4.340 -0.359 0.000 0.234 194 R C 2.354 178.701 176.300 0.078 0.000 1.123 194 R CA 1.360 57.534 56.100 0.123 0.000 0.975 194 R CB -1.087 29.265 30.300 0.086 0.000 0.866 194 R HN 0.208 nan 8.270 nan 0.000 0.446 195 G N -0.302 108.541 108.800 0.073 0.000 2.744 195 G HA2 -0.081 3.664 3.960 -0.359 0.000 0.211 195 G HA3 -0.081 3.664 3.960 -0.359 0.000 0.211 195 G C 1.191 176.103 174.900 0.019 0.000 1.143 195 G CA 0.488 45.611 45.100 0.038 0.000 0.788 195 G HN 0.421 nan 8.290 nan 0.000 0.534 196 G N 0.084 108.901 108.800 0.027 0.000 2.744 196 G HA2 0.059 3.804 3.960 -0.359 0.000 0.211 196 G HA3 0.059 3.804 3.960 -0.359 0.000 0.211 196 G C 0.927 175.806 174.900 -0.035 0.000 1.146 196 G CA -0.491 44.603 45.100 -0.009 0.000 0.787 196 G HN 0.158 nan 8.290 nan 0.000 0.534 197 R N 1.030 121.519 120.500 -0.019 0.000 2.590 197 R HA 0.209 4.334 4.340 -0.359 0.000 0.274 197 R C 0.846 177.102 176.300 -0.072 0.000 1.061 197 R CA -0.329 55.751 56.100 -0.033 0.000 1.081 197 R CB -0.019 30.279 30.300 -0.002 0.000 0.984 197 R HN 0.100 nan 8.270 nan 0.000 0.448 198 G N 1.046 109.789 108.800 -0.095 0.000 2.109 198 G HA2 0.077 3.821 3.960 -0.359 0.000 0.249 198 G HA3 0.077 3.821 3.960 -0.359 0.000 0.249 198 G C 1.074 175.835 174.900 -0.233 0.000 1.126 198 G CA 0.337 45.331 45.100 -0.176 0.000 0.923 198 G HN 0.713 nan 8.290 nan 0.000 0.439 199 A N 2.551 125.098 122.820 -0.455 0.000 1.969 199 A HA -0.050 4.055 4.320 -0.359 0.000 0.218 199 A C 1.840 179.275 177.584 -0.249 0.000 1.169 199 A CA 1.790 53.587 52.037 -0.400 0.000 0.635 199 A CB -0.396 18.234 19.000 -0.617 0.000 0.810 199 A HN 0.865 nan 8.150 nan 0.000 0.445 200 H N -1.314 117.697 119.070 -0.098 0.000 2.512 200 H HA 0.087 4.427 4.556 -0.360 0.000 0.279 200 H C 1.925 177.266 175.328 0.022 0.000 0.999 200 H CA 0.991 57.023 56.048 -0.026 0.000 1.283 200 H CB 0.099 29.817 29.762 -0.073 0.000 1.421 200 H HN 0.556 nan 8.280 nan 0.000 0.554 201 Q N 0.106 119.946 119.800 0.067 0.000 2.398 201 Q HA 0.099 4.224 4.340 -0.359 0.000 0.204 201 Q C -0.055 175.973 176.000 0.046 0.000 0.932 201 Q CA 0.221 56.055 55.803 0.052 0.000 0.916 201 Q CB 0.693 29.445 28.738 0.023 0.000 1.024 201 Q HN 0.352 nan 8.270 nan 0.000 0.504 202 N N 0.191 118.919 118.700 0.048 0.000 2.240 202 N HA 0.369 4.894 4.740 -0.359 0.000 0.302 202 N C -1.114 174.444 175.510 0.080 0.000 1.106 202 N CA -0.478 52.603 53.050 0.051 0.000 0.778 202 N CB 1.954 40.463 38.487 0.037 0.000 1.431 202 N HN -0.017 nan 8.380 nan 0.000 0.479 203 I N 2.328 122.943 120.570 0.075 0.000 2.352 203 I HA 0.311 4.266 4.170 -0.359 0.000 0.290 203 I C 0.061 176.270 176.117 0.155 0.000 1.036 203 I CA -0.135 61.227 61.300 0.103 0.000 1.336 203 I CB 0.484 38.502 38.000 0.030 0.000 1.407 203 I HN 0.244 nan 8.210 nan 0.000 0.497 204 I N 8.682 129.372 120.570 0.199 0.000 2.382 204 I HA 0.317 4.272 4.170 -0.359 0.000 0.285 204 I C -2.353 173.882 176.117 0.197 0.000 1.007 204 I CA -2.128 59.274 61.300 0.170 0.000 1.142 204 I CB 1.497 39.561 38.000 0.107 0.000 1.289 204 I HN 0.230 nan 8.210 nan 0.000 0.453 205 P HA 0.061 nan 4.420 nan 0.000 0.264 205 P C -0.486 176.760 177.300 -0.090 0.000 1.193 205 P CA 0.283 63.354 63.100 -0.047 0.000 0.763 205 P CB 0.841 32.533 31.700 -0.013 0.000 0.810 206 S N 1.853 117.444 115.700 -0.181 0.000 2.618 206 S HA 0.606 4.861 4.470 -0.359 0.000 0.277 206 S C -0.742 173.771 174.600 -0.144 0.000 1.138 206 S CA -0.514 57.616 58.200 -0.117 0.000 0.844 206 S CB 0.965 64.120 63.200 -0.076 0.000 1.127 206 S HN 0.226 nan 8.310 nan 0.000 0.474 207 S N 1.381 117.018 115.700 -0.104 0.000 2.617 207 S HA 0.833 5.088 4.470 -0.359 0.000 0.283 207 S C -0.848 173.704 174.600 -0.080 0.000 1.189 207 S CA -0.506 57.638 58.200 -0.094 0.000 1.036 207 S CB 1.414 64.569 63.200 -0.076 0.000 1.014 207 S HN 0.817 nan 8.310 nan 0.000 0.522 208 T N -0.406 114.108 114.554 -0.066 0.000 2.894 208 T HA 0.580 4.714 4.350 -0.359 0.000 0.309 208 T C 0.381 175.059 174.700 -0.036 0.000 1.208 208 T CA -0.857 61.216 62.100 -0.046 0.000 1.016 208 T CB 1.665 70.515 68.868 -0.030 0.000 1.192 208 T HN 0.604 nan 8.240 nan 0.000 0.491 209 G N -0.471 108.314 108.800 -0.026 0.000 3.690 209 G HA2 0.467 4.212 3.960 -0.359 0.000 0.283 209 G HA3 0.467 4.212 3.960 -0.359 0.000 0.283 209 G C 1.146 176.038 174.900 -0.013 0.000 1.057 209 G CA 0.230 45.318 45.100 -0.019 0.000 0.821 209 G HN 0.921 nan 8.290 nan 0.000 0.526 210 A N 0.914 123.727 122.820 -0.012 0.000 1.902 210 A HA 0.264 4.369 4.320 -0.359 0.000 0.217 210 A C 2.657 180.231 177.584 -0.016 0.000 1.181 210 A CA 2.136 54.167 52.037 -0.010 0.000 0.623 210 A CB -0.378 18.617 19.000 -0.008 0.000 0.818 210 A HN 0.688 nan 8.150 nan 0.000 0.443 211 A N -0.483 122.327 122.820 -0.018 0.000 1.930 211 A HA -0.041 4.064 4.320 -0.359 0.000 0.215 211 A C 2.094 179.666 177.584 -0.019 0.000 1.176 211 A CA 1.495 53.521 52.037 -0.019 0.000 0.632 211 A CB -0.316 18.675 19.000 -0.016 0.000 0.819 211 A HN 0.503 nan 8.150 nan 0.000 0.445 212 K N -0.128 120.262 120.400 -0.017 0.000 2.026 212 K HA -0.072 4.033 4.320 -0.359 0.000 0.208 212 K C 2.276 178.868 176.600 -0.014 0.000 1.048 212 K CA 1.102 57.379 56.287 -0.016 0.000 0.929 212 K CB -0.348 32.143 32.500 -0.014 0.000 0.713 212 K HN 0.414 nan 8.250 nan 0.000 0.439 213 A N 1.164 123.978 122.820 -0.010 0.000 1.986 213 A HA -0.153 3.952 4.320 -0.359 0.000 0.220 213 A C 2.314 179.893 177.584 -0.008 0.000 1.171 213 A CA 1.530 53.565 52.037 -0.004 0.000 0.640 213 A CB -0.704 18.299 19.000 0.004 0.000 0.811 213 A HN 0.095 nan 8.150 nan 0.000 0.451 214 V N -0.197 119.707 119.914 -0.016 0.000 2.407 214 V HA -0.187 3.717 4.120 -0.359 0.000 0.248 214 V C 2.765 178.840 176.094 -0.032 0.000 1.055 214 V CA 1.816 64.101 62.300 -0.024 0.000 1.049 214 V CB -1.411 30.394 31.823 -0.030 0.000 0.662 214 V HN 0.625 nan 8.190 nan 0.000 0.455 215 G N -0.054 108.726 108.800 -0.034 0.000 2.479 215 G HA2 -0.209 3.535 3.960 -0.359 0.000 0.220 215 G HA3 -0.209 3.535 3.960 -0.359 0.000 0.220 215 G C 1.640 176.526 174.900 -0.024 0.000 1.115 215 G CA 0.554 45.632 45.100 -0.038 0.000 0.757 215 G HN 0.398 nan 8.290 nan 0.000 0.560 216 K N 0.458 120.850 120.400 -0.013 0.000 2.076 216 K HA 0.015 4.120 4.320 -0.359 0.000 0.204 216 K C 2.716 179.315 176.600 -0.000 0.000 1.051 216 K CA 1.340 57.625 56.287 -0.003 0.000 0.949 216 K CB -0.979 31.524 32.500 0.005 0.000 0.726 216 K HN 0.439 nan 8.250 nan 0.000 0.443 217 V N -1.164 118.748 119.914 -0.002 0.000 2.951 217 V HA 0.178 4.082 4.120 -0.359 0.000 0.255 217 V C 1.148 177.239 176.094 -0.005 0.000 1.088 217 V CA 0.567 62.867 62.300 0.000 0.000 1.109 217 V CB -0.379 31.444 31.823 0.000 0.000 0.724 217 V HN 0.038 nan 8.190 nan 0.000 0.471 218 I N 1.349 121.910 120.570 -0.016 0.000 2.502 218 I HA 0.366 4.320 4.170 -0.359 0.000 0.276 218 I C -1.984 174.112 176.117 -0.035 0.000 1.057 218 I CA -1.769 59.518 61.300 -0.022 0.000 1.163 218 I CB 1.975 39.954 38.000 -0.036 0.000 1.288 218 I HN 0.010 nan 8.210 nan 0.000 0.479 219 P HA -0.119 nan 4.420 nan 0.000 0.222 219 P C 1.069 178.354 177.300 -0.026 0.000 1.147 219 P CA 1.154 64.245 63.100 -0.015 0.000 0.790 219 P CB 0.268 31.969 31.700 0.001 0.000 0.780 220 E N -0.981 119.202 120.200 -0.028 0.000 2.268 220 E HA -0.083 4.052 4.350 -0.359 0.000 0.195 220 E C 1.029 177.535 176.600 -0.156 0.000 0.995 220 E CA 0.503 56.883 56.400 -0.032 0.000 0.836 220 E CB -0.343 29.416 29.700 0.098 0.000 0.763 220 E HN 0.124 nan 8.360 nan 0.000 0.491 221 L N 0.945 122.041 121.223 -0.212 0.000 2.592 221 L HA 0.084 4.209 4.340 -0.359 0.000 0.227 221 L C 0.306 177.115 176.870 -0.102 0.000 1.127 221 L CA 0.223 54.932 54.840 -0.218 0.000 0.884 221 L CB -1.020 40.900 42.059 -0.231 0.000 1.065 221 L HN -0.024 nan 8.230 nan 0.000 0.457 222 N N 0.671 119.331 118.700 -0.067 0.000 2.411 222 N HA 0.255 4.780 4.740 -0.359 0.000 0.265 222 N C 1.348 176.841 175.510 -0.028 0.000 1.266 222 N CA 1.272 54.299 53.050 -0.037 0.000 0.889 222 N CB 0.337 38.811 38.487 -0.023 0.000 1.069 222 N HN 0.340 nan 8.380 nan 0.000 0.476 223 G N 3.026 111.812 108.800 -0.022 0.000 2.159 223 G HA2 -0.296 3.449 3.960 -0.359 0.000 0.256 223 G HA3 -0.296 3.449 3.960 -0.359 0.000 0.256 223 G C 0.651 175.544 174.900 -0.012 0.000 0.977 223 G CA 0.596 45.688 45.100 -0.014 0.000 0.652 223 G HN 0.653 nan 8.290 nan 0.000 0.531 224 K N -0.764 119.624 120.400 -0.021 0.000 2.402 224 K HA 0.488 4.592 4.320 -0.359 0.000 0.204 224 K C 0.399 176.995 176.600 -0.007 0.000 1.056 224 K CA 0.081 56.361 56.287 -0.012 0.000 1.069 224 K CB 0.805 33.289 32.500 -0.026 0.000 0.888 224 K HN 0.361 nan 8.250 nan 0.000 0.546 225 L N 0.166 121.381 121.223 -0.014 0.000 2.408 225 L HA 0.440 4.565 4.340 -0.359 0.000 0.268 225 L C -0.398 176.467 176.870 -0.008 0.000 0.986 225 L CA -0.624 54.211 54.840 -0.008 0.000 0.820 225 L CB 2.297 44.345 42.059 -0.018 0.000 1.303 225 L HN -0.166 nan 8.230 nan 0.000 0.411 226 T N 0.617 115.169 114.554 -0.003 0.000 2.696 226 T HA 0.930 5.065 4.350 -0.359 0.000 0.291 226 T C -0.713 173.981 174.700 -0.010 0.000 1.095 226 T CA 0.035 62.130 62.100 -0.009 0.000 1.026 226 T CB 2.243 71.105 68.868 -0.011 0.000 1.390 226 T HN 0.907 nan 8.240 nan 0.000 0.513 227 G N 0.343 109.131 108.800 -0.020 0.000 2.428 227 G HA2 0.565 4.309 3.960 -0.359 0.000 0.304 227 G HA3 0.565 4.309 3.960 -0.359 0.000 0.304 227 G C -1.714 173.154 174.900 -0.054 0.000 1.303 227 G CA -0.229 44.854 45.100 -0.027 0.000 0.825 227 G HN 0.948 nan 8.290 nan 0.000 0.484 228 M N -1.584 117.970 119.600 -0.076 0.000 3.385 228 M HA 0.955 5.219 4.480 -0.359 0.000 0.286 228 M C -0.509 175.695 176.300 -0.160 0.000 1.381 228 M CA -0.777 54.438 55.300 -0.141 0.000 0.813 228 M CB 1.340 33.814 32.600 -0.209 0.000 1.731 228 M HN 1.878 nan 8.290 nan 0.000 0.460 229 A N -0.010 122.652 122.820 -0.262 0.000 2.515 229 A HA 0.922 5.026 4.320 -0.359 0.000 0.296 229 A C -2.050 175.291 177.584 -0.405 0.000 1.094 229 A CA -0.569 51.353 52.037 -0.192 0.000 0.718 229 A CB 1.262 20.224 19.000 -0.064 0.000 1.307 229 A HN 0.669 nan 8.150 nan 0.000 0.408 230 F N 1.475 121.460 119.950 0.058 0.000 2.499 230 F HA 0.497 4.802 4.527 -0.369 0.000 0.333 230 F C 0.575 176.425 175.800 0.084 0.000 1.138 230 F CA -0.527 57.506 58.000 0.056 0.000 0.945 230 F CB 1.814 40.841 39.000 0.046 0.000 1.181 230 F HN 0.414 nan 8.300 nan 0.000 0.435 231 R N 2.790 123.435 120.500 0.242 0.000 2.308 231 R HA 0.646 4.771 4.340 -0.359 0.000 0.305 231 R C -0.551 175.878 176.300 0.215 0.000 1.053 231 R CA -0.411 55.814 56.100 0.209 0.000 0.957 231 R CB 1.476 31.864 30.300 0.148 0.000 1.022 231 R HN 0.562 nan 8.270 nan 0.000 0.461 232 V N 0.311 120.350 119.914 0.207 0.000 3.102 232 V HA 0.534 4.438 4.120 -0.359 0.000 0.312 232 V C -2.487 173.747 176.094 0.234 0.000 1.135 232 V CA -2.680 59.727 62.300 0.178 0.000 1.022 232 V CB 2.427 34.324 31.823 0.122 0.000 1.056 232 V HN 0.458 nan 8.190 nan 0.000 0.436 233 P HA 0.191 nan 4.420 nan 0.000 0.237 233 P C -0.179 177.269 177.300 0.247 0.000 1.701 233 P CA 0.538 63.871 63.100 0.388 0.000 0.955 233 P CB -0.890 30.970 31.700 0.267 0.000 1.937 234 T N -3.217 111.315 114.554 -0.036 0.000 2.876 234 T HA 0.441 4.576 4.350 -0.359 0.000 0.289 234 T C -2.288 171.882 174.700 -0.885 0.000 1.014 234 T CA -2.490 59.449 62.100 -0.268 0.000 0.986 234 T CB 2.437 71.220 68.868 -0.141 0.000 1.021 234 T HN -0.174 nan 8.240 nan 0.000 0.458 235 P HA 0.138 nan 4.420 nan 0.000 0.231 235 P C -0.014 177.068 177.300 -0.363 0.000 1.168 235 P CA 0.519 63.232 63.100 -0.645 0.000 0.779 235 P CB 0.054 31.652 31.700 -0.170 0.000 0.844 236 N N -1.817 116.715 118.700 -0.280 0.000 3.521 236 N HA 0.267 4.792 4.740 -0.359 0.000 0.228 236 N C -1.984 173.443 175.510 -0.137 0.000 1.328 236 N CA -0.239 52.713 53.050 -0.162 0.000 0.907 236 N CB 0.830 39.249 38.487 -0.112 0.000 1.487 236 N HN -0.266 nan 8.380 nan 0.000 0.503 237 V N 0.260 120.099 119.914 -0.124 0.000 3.322 237 V HA -0.082 3.823 4.120 -0.359 0.000 0.477 237 V C -0.592 175.373 176.094 -0.214 0.000 0.682 237 V CA 0.459 62.691 62.300 -0.113 0.000 2.020 237 V CB -1.451 30.373 31.823 0.002 0.000 2.473 237 V HN 0.795 nan 8.190 nan 0.000 0.500 238 S N 2.390 117.806 115.700 -0.473 0.000 2.709 238 S HA 0.936 5.190 4.470 -0.359 0.000 0.302 238 S C -0.553 173.788 174.600 -0.430 0.000 1.127 238 S CA -0.332 57.498 58.200 -0.618 0.000 0.905 238 S CB 2.590 65.033 63.200 -1.260 0.000 1.151 238 S HN 1.603 nan 8.310 nan 0.000 0.510 239 V N 1.819 121.581 119.914 -0.253 0.000 2.851 239 V HA 0.655 4.559 4.120 -0.359 0.000 0.307 239 V C -1.203 174.878 176.094 -0.022 0.000 1.129 239 V CA -0.686 61.465 62.300 -0.249 0.000 0.932 239 V CB 1.811 33.119 31.823 -0.859 0.000 1.024 239 V HN 0.843 nan 8.190 nan 0.000 0.426 240 V N 2.706 122.638 119.914 0.030 0.000 2.481 240 V HA 0.749 4.654 4.120 -0.359 0.000 0.286 240 V C -0.492 175.542 176.094 -0.099 0.000 1.042 240 V CA -0.215 62.087 62.300 0.004 0.000 0.928 240 V CB 1.688 33.507 31.823 -0.007 0.000 0.986 240 V HN 0.909 nan 8.190 nan 0.000 0.462 241 D N 4.297 124.662 120.400 -0.058 0.000 2.446 241 D HA 0.343 4.768 4.640 -0.359 0.000 0.251 241 D C -1.091 175.186 176.300 -0.038 0.000 1.137 241 D CA -0.342 53.615 54.000 -0.072 0.000 0.890 241 D CB 1.491 42.260 40.800 -0.052 0.000 1.071 241 D HN 0.662 nan 8.370 nan 0.000 0.528 242 L N 3.681 124.882 121.223 -0.035 0.000 2.262 242 L HA 0.472 4.597 4.340 -0.359 0.000 0.288 242 L C -0.579 176.270 176.870 -0.035 0.000 1.035 242 L CA -0.084 54.746 54.840 -0.016 0.000 0.820 242 L CB 1.348 43.413 42.059 0.010 0.000 1.204 242 L HN 0.179 nan 8.230 nan 0.000 0.424 243 T N 5.087 119.611 114.554 -0.049 0.000 2.753 243 T HA 0.525 4.660 4.350 -0.359 0.000 0.297 243 T C -0.446 174.221 174.700 -0.054 0.000 0.981 243 T CA -0.353 61.674 62.100 -0.120 0.000 0.956 243 T CB -0.024 68.768 68.868 -0.125 0.000 0.936 243 T HN 0.784 nan 8.240 nan 0.000 0.463 244 C N 2.757 122.019 119.300 -0.063 0.000 2.797 244 C HA 0.706 4.951 4.460 -0.359 0.000 0.306 244 C C -0.144 174.944 174.990 0.164 0.000 1.207 244 C CA -1.538 57.521 59.018 0.068 0.000 1.507 244 C CB 0.999 28.780 27.740 0.068 0.000 2.028 244 C HN 0.826 nan 8.230 nan 0.000 0.475 245 R N 1.466 122.116 120.500 0.250 0.000 2.298 245 R HA 0.601 4.726 4.340 -0.359 0.000 0.310 245 R C -0.652 175.744 176.300 0.159 0.000 1.068 245 R CA -0.195 56.054 56.100 0.249 0.000 0.957 245 R CB 0.584 30.994 30.300 0.184 0.000 1.003 245 R HN 0.712 nan 8.270 nan 0.000 0.454 246 L N 2.517 123.822 121.223 0.136 0.000 2.357 246 L HA 0.325 4.450 4.340 -0.359 0.000 0.273 246 L C 1.273 178.210 176.870 0.113 0.000 1.080 246 L CA -0.394 54.519 54.840 0.122 0.000 0.803 246 L CB 1.563 43.664 42.059 0.070 0.000 1.174 246 L HN 0.759 nan 8.230 nan 0.000 0.443 247 A N 1.986 124.879 122.820 0.121 0.000 1.840 247 A HA -0.013 4.091 4.320 -0.359 0.000 0.214 247 A C 0.871 178.506 177.584 0.086 0.000 1.198 247 A CA 0.883 52.974 52.037 0.091 0.000 0.608 247 A CB -0.076 18.970 19.000 0.075 0.000 0.839 247 A HN 0.701 nan 8.150 nan 0.000 0.443 248 Q N 0.275 120.145 119.800 0.116 0.000 2.256 248 Q HA 0.384 4.509 4.340 -0.359 0.000 0.254 248 Q C -2.596 173.482 176.000 0.131 0.000 0.916 248 Q CA -2.538 53.338 55.803 0.123 0.000 0.932 248 Q CB 0.542 29.365 28.738 0.140 0.000 1.207 248 Q HN 0.200 nan 8.270 nan 0.000 0.426 249 P HA 0.086 nan 4.420 nan 0.000 0.265 249 P C -1.284 176.035 177.300 0.031 0.000 1.187 249 P CA 0.272 63.400 63.100 0.047 0.000 0.766 249 P CB 0.597 32.324 31.700 0.043 0.000 0.820 250 A N 1.946 124.715 122.820 -0.084 0.000 2.437 250 A HA 0.550 4.655 4.320 -0.359 0.000 0.293 250 A C 0.082 177.573 177.584 -0.156 0.000 1.038 250 A CA -0.473 51.436 52.037 -0.213 0.000 0.708 250 A CB 0.820 19.277 19.000 -0.905 0.000 1.251 250 A HN 0.502 nan 8.150 nan 0.000 0.409 251 S N 1.517 117.180 115.700 -0.061 0.000 2.589 251 S HA 0.225 4.480 4.470 -0.359 0.000 0.265 251 S C 0.759 175.358 174.600 -0.001 0.000 1.342 251 S CA 0.213 58.415 58.200 0.005 0.000 1.005 251 S CB 0.167 63.391 63.200 0.039 0.000 0.909 251 S HN 0.990 nan 8.310 nan 0.000 0.555 252 Y N 1.457 121.737 120.300 -0.033 0.000 2.439 252 Y HA 0.024 4.316 4.550 -0.430 0.000 0.292 252 Y C 2.439 178.364 175.900 0.041 0.000 1.130 252 Y CA 1.738 59.836 58.100 -0.003 0.000 1.254 252 Y CB -0.681 37.792 38.460 0.022 0.000 1.000 252 Y HN 0.816 nan 8.280 nan 0.000 0.554 253 T N -0.365 114.228 114.554 0.065 0.000 2.896 253 T HA -0.068 4.067 4.350 -0.359 0.000 0.263 253 T C 2.168 176.863 174.700 -0.008 0.000 1.050 253 T CA 1.046 63.168 62.100 0.036 0.000 1.140 253 T CB -0.496 68.413 68.868 0.069 0.000 0.877 253 T HN 0.409 nan 8.240 nan 0.000 0.457 254 A N 1.417 124.239 122.820 0.003 0.000 1.877 254 A HA -0.019 4.086 4.320 -0.359 0.000 0.216 254 A C 2.257 179.897 177.584 0.094 0.000 1.186 254 A CA 1.191 53.270 52.037 0.069 0.000 0.620 254 A CB -0.804 18.277 19.000 0.135 0.000 0.822 254 A HN 0.498 nan 8.150 nan 0.000 0.443 255 I N -0.584 119.924 120.570 -0.103 0.000 2.127 255 I HA -0.301 3.654 4.170 -0.359 0.000 0.241 255 I C 2.499 178.486 176.117 -0.216 0.000 1.075 255 I CA 1.816 63.013 61.300 -0.172 0.000 1.334 255 I CB -0.337 37.416 38.000 -0.412 0.000 1.040 255 I HN 0.276 nan 8.210 nan 0.000 0.405 256 K N 0.581 120.820 120.400 -0.268 0.000 2.113 256 K HA -0.237 3.868 4.320 -0.359 0.000 0.208 256 K C 2.026 178.514 176.600 -0.186 0.000 1.047 256 K CA 1.726 57.941 56.287 -0.119 0.000 0.928 256 K CB -0.129 32.398 32.500 0.044 0.000 0.716 256 K HN 0.364 nan 8.250 nan 0.000 0.446 257 E N -0.050 120.069 120.200 -0.136 0.000 2.107 257 E HA -0.122 4.013 4.350 -0.359 0.000 0.191 257 E C 1.991 178.490 176.600 -0.169 0.000 0.982 257 E CA 0.822 57.129 56.400 -0.156 0.000 0.809 257 E CB -0.014 29.642 29.700 -0.074 0.000 0.756 257 E HN 0.337 nan 8.360 nan 0.000 0.459 258 A N 0.805 123.563 122.820 -0.104 0.000 1.877 258 A HA -0.160 3.945 4.320 -0.359 0.000 0.216 258 A C 2.470 179.949 177.584 -0.176 0.000 1.186 258 A CA 1.272 53.240 52.037 -0.115 0.000 0.620 258 A CB -0.709 18.268 19.000 -0.039 0.000 0.822 258 A HN 0.119 nan 8.150 nan 0.000 0.443 259 V N 0.073 119.837 119.914 -0.249 0.000 2.295 259 V HA -0.283 3.621 4.120 -0.359 0.000 0.246 259 V C 2.469 178.405 176.094 -0.262 0.000 1.049 259 V CA 2.352 64.476 62.300 -0.294 0.000 1.024 259 V CB -0.740 30.736 31.823 -0.578 0.000 0.648 259 V HN 0.541 nan 8.190 nan 0.000 0.447 260 K N -0.111 120.016 120.400 -0.456 0.000 2.074 260 K HA -0.250 3.855 4.320 -0.359 0.000 0.209 260 K C 2.304 178.749 176.600 -0.258 0.000 1.048 260 K CA 1.663 57.632 56.287 -0.530 0.000 0.926 260 K CB -0.461 31.598 32.500 -0.736 0.000 0.713 260 K HN 0.484 nan 8.250 nan 0.000 0.444 261 A N 1.229 123.922 122.820 -0.212 0.000 1.859 261 A HA -0.229 3.876 4.320 -0.359 0.000 0.217 261 A C 2.349 179.871 177.584 -0.103 0.000 1.198 261 A CA 2.329 54.283 52.037 -0.138 0.000 0.629 261 A CB -1.014 17.910 19.000 -0.126 0.000 0.830 261 A HN 0.422 nan 8.150 nan 0.000 0.446 262 A N -0.355 122.403 122.820 -0.103 0.000 1.883 262 A HA 0.099 4.204 4.320 -0.359 0.000 0.217 262 A C 2.561 180.122 177.584 -0.039 0.000 1.186 262 A CA 2.552 54.548 52.037 -0.067 0.000 0.624 262 A CB -1.225 17.734 19.000 -0.068 0.000 0.822 262 A HN 1.259 nan 8.150 nan 0.000 0.444 263 A N -0.315 122.481 122.820 -0.040 0.000 1.892 263 A HA -0.235 3.870 4.320 -0.359 0.000 0.218 263 A C 2.147 179.734 177.584 0.006 0.000 1.188 263 A CA 2.042 54.078 52.037 -0.001 0.000 0.631 263 A CB -0.460 18.550 19.000 0.017 0.000 0.822 263 A HN 0.570 nan 8.150 nan 0.000 0.447 264 K N -1.215 119.171 120.400 -0.023 0.000 2.116 264 K HA 0.021 4.125 4.320 -0.359 0.000 0.203 264 K C 1.896 178.493 176.600 -0.006 0.000 1.052 264 K CA 0.853 57.133 56.287 -0.012 0.000 0.952 264 K CB -0.149 32.330 32.500 -0.035 0.000 0.729 264 K HN 0.472 nan 8.250 nan 0.000 0.446 265 G N 1.509 110.298 108.800 -0.018 0.000 2.593 265 G HA2 -0.025 3.720 3.960 -0.359 0.000 0.212 265 G HA3 -0.025 3.720 3.960 -0.359 0.000 0.212 265 G C -1.407 173.489 174.900 -0.006 0.000 1.934 265 G CA -0.195 44.897 45.100 -0.014 0.000 0.861 265 G HN 0.062 nan 8.290 nan 0.000 0.629 266 P HA 0.072 nan 4.420 nan 0.000 0.229 266 P C 0.897 178.193 177.300 -0.006 0.000 1.160 266 P CA 1.033 64.125 63.100 -0.013 0.000 0.777 266 P CB 0.187 31.873 31.700 -0.023 0.000 0.814 267 M N -0.946 118.655 119.600 0.001 0.000 2.692 267 M HA 0.319 4.583 4.480 -0.359 0.000 0.372 267 M C 0.191 176.522 176.300 0.051 0.000 1.192 267 M CA -0.582 54.728 55.300 0.018 0.000 0.928 267 M CB 0.914 33.522 32.600 0.012 0.000 1.366 267 M HN -0.218 nan 8.290 nan 0.000 0.517 268 A N 0.427 123.277 122.820 0.051 0.000 2.520 268 A HA 0.492 4.596 4.320 -0.359 0.000 0.245 268 A C 1.403 179.050 177.584 0.105 0.000 1.072 268 A CA 1.135 53.225 52.037 0.087 0.000 0.761 268 A CB -0.284 18.754 19.000 0.064 0.000 1.004 268 A HN 0.924 nan 8.150 nan 0.000 0.499 269 G N 1.210 110.122 108.800 0.187 0.000 2.253 269 G HA2 -0.252 3.493 3.960 -0.359 0.000 0.251 269 G HA3 -0.252 3.493 3.960 -0.359 0.000 0.251 269 G C 0.707 175.663 174.900 0.094 0.000 0.998 269 G CA 0.590 45.728 45.100 0.063 0.000 0.621 269 G HN 0.619 nan 8.290 nan 0.000 0.524 270 I N -0.677 119.998 120.570 0.176 0.000 3.132 270 I HA 0.430 4.385 4.170 -0.359 0.000 0.255 270 I C 0.922 177.159 176.117 0.200 0.000 1.118 270 I CA 0.334 61.718 61.300 0.139 0.000 1.463 270 I CB -0.692 37.342 38.000 0.058 0.000 1.356 270 I HN 0.233 nan 8.210 nan 0.000 0.463 271 L N 1.322 122.636 121.223 0.151 0.000 2.307 271 L HA 0.738 4.862 4.340 -0.359 0.000 0.284 271 L C -0.251 176.633 176.870 0.022 0.000 1.023 271 L CA -0.329 54.563 54.840 0.087 0.000 0.810 271 L CB 1.095 43.184 42.059 0.050 0.000 1.231 271 L HN 0.180 nan 8.230 nan 0.000 0.423 272 A N 4.204 126.983 122.820 -0.069 0.000 2.430 272 A HA 0.742 4.846 4.320 -0.359 0.000 0.300 272 A C -2.016 175.622 177.584 0.091 0.000 1.124 272 A CA -0.478 51.456 52.037 -0.172 0.000 0.766 272 A CB 1.232 19.845 19.000 -0.646 0.000 1.328 272 A HN 0.712 nan 8.150 nan 0.000 0.424 273 Y N -0.030 120.270 120.300 0.000 0.000 2.386 273 Y HA 0.629 4.970 4.550 -0.348 0.000 0.334 273 Y C -0.353 175.623 175.900 0.128 0.000 1.002 273 Y CA -0.070 58.105 58.100 0.124 0.000 1.068 273 Y CB 2.114 40.624 38.460 0.083 0.000 1.203 273 Y HN 0.847 nan 8.280 nan 0.000 0.443 274 T N 4.196 118.562 114.554 -0.312 0.000 2.909 274 T HA 0.404 4.538 4.350 -0.359 0.000 0.299 274 T C -0.452 174.037 174.700 -0.351 0.000 1.073 274 T CA -0.447 61.547 62.100 -0.177 0.000 0.999 274 T CB 1.506 70.405 68.868 0.051 0.000 1.098 274 T HN 0.855 nan 8.240 nan 0.000 0.477 275 E N 1.514 121.631 120.200 -0.139 0.000 2.660 275 E HA 0.188 4.323 4.350 -0.359 0.000 0.216 275 E C -0.763 175.835 176.600 -0.003 0.000 0.986 275 E CA -0.394 55.969 56.400 -0.063 0.000 1.037 275 E CB 0.627 30.349 29.700 0.036 0.000 1.041 275 E HN 0.529 nan 8.360 nan 0.000 0.480 276 D N 1.453 121.854 120.400 0.002 0.000 2.354 276 D HA 0.059 4.484 4.640 -0.359 0.000 0.247 276 D C 0.520 176.822 176.300 0.004 0.000 1.138 276 D CA -0.076 53.925 54.000 0.002 0.000 0.958 276 D CB 0.729 41.522 40.800 -0.013 0.000 1.144 276 D HN -0.156 nan 8.370 nan 0.000 0.458 277 Q N 0.822 120.615 119.800 -0.012 0.000 3.141 277 Q HA 0.127 4.252 4.340 -0.359 0.000 0.304 277 Q C -0.097 175.879 176.000 -0.039 0.000 1.305 277 Q CA -0.178 55.619 55.803 -0.010 0.000 0.929 277 Q CB -0.854 27.874 28.738 -0.016 0.000 1.701 277 Q HN 0.304 nan 8.270 nan 0.000 0.483 278 V N -1.485 118.408 119.914 -0.034 0.000 3.133 278 V HA 0.616 4.521 4.120 -0.359 0.000 0.305 278 V C 0.619 176.612 176.094 -0.168 0.000 1.084 278 V CA -0.732 61.473 62.300 -0.159 0.000 1.089 278 V CB 1.187 32.907 31.823 -0.172 0.000 1.073 278 V HN 0.189 nan 8.190 nan 0.000 0.477 279 V N -0.427 119.257 119.914 -0.383 0.000 3.156 279 V HA 0.652 4.556 4.120 -0.359 0.000 0.310 279 V C 1.233 176.894 176.094 -0.722 0.000 1.234 279 V CA 0.084 62.149 62.300 -0.390 0.000 1.065 279 V CB 0.832 32.536 31.823 -0.198 0.000 1.088 279 V HN 1.272 nan 8.190 nan 0.000 0.451 280 S N 0.245 115.602 115.700 -0.572 0.000 2.359 280 S HA -0.226 4.029 4.470 -0.359 0.000 0.224 280 S C 1.866 176.261 174.600 -0.342 0.000 1.035 280 S CA 2.226 60.122 58.200 -0.506 0.000 1.018 280 S CB -1.581 61.584 63.200 -0.059 0.000 0.876 280 S HN 1.703 nan 8.310 nan 0.000 0.448 281 T N 0.211 114.595 114.554 -0.283 0.000 2.869 281 T HA -0.147 3.988 4.350 -0.359 0.000 0.270 281 T C 1.160 175.647 174.700 -0.356 0.000 1.082 281 T CA 1.500 63.448 62.100 -0.254 0.000 1.123 281 T CB -0.812 67.932 68.868 -0.207 0.000 0.856 281 T HN 0.322 nan 8.240 nan 0.000 0.499 282 D N 0.860 120.910 120.400 -0.584 0.000 2.309 282 D HA 0.004 4.428 4.640 -0.359 0.000 0.212 282 D C 0.673 176.364 176.300 -1.015 0.000 0.968 282 D CA 0.745 54.245 54.000 -0.833 0.000 0.882 282 D CB -0.271 39.885 40.800 -1.074 0.000 0.918 282 D HN 0.572 nan 8.370 nan 0.000 0.503 283 F N -0.244 119.553 119.950 -0.256 0.000 2.654 283 F HA 0.182 4.507 4.527 -0.336 0.000 0.303 283 F C 0.657 176.418 175.800 -0.063 0.000 1.099 283 F CA -1.013 56.909 58.000 -0.129 0.000 1.270 283 F CB -0.534 38.401 39.000 -0.109 0.000 1.024 283 F HN -0.305 nan 8.300 nan 0.000 0.548 284 N N 1.400 120.086 118.700 -0.024 0.000 2.427 284 N HA 0.334 4.859 4.740 -0.359 0.000 0.269 284 N C 1.050 176.543 175.510 -0.028 0.000 1.235 284 N CA 1.266 54.306 53.050 -0.016 0.000 0.934 284 N CB 0.350 38.772 38.487 -0.110 0.000 1.121 284 N HN 0.479 nan 8.380 nan 0.000 0.480 285 G N 2.417 111.216 108.800 -0.002 0.000 2.141 285 G HA2 -0.229 3.516 3.960 -0.359 0.000 0.231 285 G HA3 -0.229 3.516 3.960 -0.359 0.000 0.231 285 G C -0.300 174.512 174.900 -0.148 0.000 0.984 285 G CA -0.033 44.857 45.100 -0.349 0.000 0.660 285 G HN 0.696 nan 8.290 nan 0.000 0.525 286 D N 0.673 121.161 120.400 0.147 0.000 2.264 286 D HA 0.464 4.889 4.640 -0.359 0.000 0.250 286 D C 1.788 178.263 176.300 0.292 0.000 1.113 286 D CA 0.429 54.575 54.000 0.244 0.000 0.871 286 D CB 1.238 42.254 40.800 0.361 0.000 1.167 286 D HN 0.272 nan 8.370 nan 0.000 0.447 287 S N 2.707 118.451 115.700 0.072 0.000 2.496 287 S HA -0.058 4.197 4.470 -0.359 0.000 0.224 287 S C 0.670 175.126 174.600 -0.241 0.000 0.996 287 S CA 0.222 58.231 58.200 -0.318 0.000 0.927 287 S CB -0.216 62.526 63.200 -0.763 0.000 0.774 287 S HN 0.520 nan 8.310 nan 0.000 0.524 288 H N 1.562 120.644 119.070 0.021 0.000 2.771 288 H HA 0.349 4.693 4.556 -0.353 0.000 0.364 288 H C 1.297 176.677 175.328 0.085 0.000 1.133 288 H CA 0.594 56.670 56.048 0.047 0.000 1.423 288 H CB 0.840 30.644 29.762 0.070 0.000 1.425 288 H HN 0.149 nan 8.280 nan 0.000 0.606 289 S N 0.293 116.107 115.700 0.191 0.000 2.436 289 S HA -0.004 4.251 4.470 -0.359 0.000 0.228 289 S C 0.507 175.192 174.600 0.142 0.000 1.014 289 S CA 0.522 58.811 58.200 0.148 0.000 0.950 289 S CB 0.396 63.644 63.200 0.079 0.000 0.784 289 S HN 0.494 nan 8.310 nan 0.000 0.504 290 S N 0.379 116.164 115.700 0.142 0.000 2.689 290 S HA 0.542 4.797 4.470 -0.359 0.000 0.274 290 S C -1.612 173.035 174.600 0.078 0.000 1.176 290 S CA -0.669 57.590 58.200 0.097 0.000 1.014 290 S CB 0.375 63.607 63.200 0.054 0.000 1.071 290 S HN 0.141 nan 8.310 nan 0.000 0.478 291 I N 5.179 125.761 120.570 0.021 0.000 2.371 291 I HA 0.384 4.339 4.170 -0.359 0.000 0.282 291 I C -0.179 175.956 176.117 0.029 0.000 1.031 291 I CA -0.393 60.875 61.300 -0.054 0.000 1.180 291 I CB 0.615 38.412 38.000 -0.339 0.000 1.336 291 I HN 0.596 nan 8.210 nan 0.000 0.467 292 F N 5.721 125.648 119.950 -0.039 0.000 2.578 292 F HA 0.087 4.567 4.527 -0.079 0.000 0.376 292 F C 0.771 176.531 175.800 -0.067 0.000 1.085 292 F CA 0.253 58.233 58.000 -0.032 0.000 1.260 292 F CB 0.390 39.414 39.000 0.040 0.000 1.095 292 F HN 0.449 nan 8.300 nan 0.000 0.573 293 D N 5.841 125.854 120.400 -0.646 0.000 2.493 293 D HA 0.291 4.716 4.640 -0.359 0.000 0.235 293 D C 0.814 176.708 176.300 -0.676 0.000 1.117 293 D CA 0.230 53.976 54.000 -0.423 0.000 0.930 293 D CB 1.216 41.939 40.800 -0.129 0.000 1.010 293 D HN 0.730 nan 8.370 nan 0.000 0.514 294 A N 4.420 126.948 122.820 -0.486 0.000 1.873 294 A HA -0.214 3.890 4.320 -0.359 0.000 0.218 294 A C 1.930 179.574 177.584 0.101 0.000 1.193 294 A CA 1.364 53.361 52.037 -0.065 0.000 0.629 294 A CB -0.142 18.899 19.000 0.067 0.000 0.826 294 A HN 0.517 nan 8.150 nan 0.000 0.447 295 K N -0.649 119.756 120.400 0.009 0.000 2.366 295 K HA 0.153 4.258 4.320 -0.359 0.000 0.198 295 K C 1.983 178.557 176.600 -0.044 0.000 1.044 295 K CA 0.663 56.959 56.287 0.015 0.000 0.973 295 K CB -0.136 32.374 32.500 0.016 0.000 0.767 295 K HN 0.456 nan 8.250 nan 0.000 0.475 296 A N 1.558 124.333 122.820 -0.074 0.000 2.067 296 A HA 0.077 4.181 4.320 -0.359 0.000 0.217 296 A C 1.287 178.788 177.584 -0.139 0.000 1.156 296 A CA 0.722 52.706 52.037 -0.088 0.000 0.683 296 A CB -0.303 18.653 19.000 -0.075 0.000 0.808 296 A HN 0.292 nan 8.150 nan 0.000 0.455 297 G N -1.075 107.632 108.800 -0.154 0.000 2.562 297 G HA2 0.489 4.234 3.960 -0.359 0.000 0.275 297 G HA3 0.489 4.234 3.960 -0.359 0.000 0.275 297 G C -0.614 174.082 174.900 -0.341 0.000 1.196 297 G CA -0.317 44.684 45.100 -0.164 0.000 0.908 297 G HN 0.406 nan 8.290 nan 0.000 0.524 298 I N -0.294 120.089 120.570 -0.311 0.000 2.644 298 I HA 0.584 4.539 4.170 -0.359 0.000 0.291 298 I C -0.268 175.694 176.117 -0.258 0.000 1.180 298 I CA -0.874 60.222 61.300 -0.339 0.000 1.040 298 I CB 1.985 39.861 38.000 -0.207 0.000 1.255 298 I HN 0.676 nan 8.210 nan 0.000 0.422 299 A N 5.989 128.661 122.820 -0.246 0.000 2.305 299 A HA 0.503 4.608 4.320 -0.359 0.000 0.322 299 A C 0.003 177.554 177.584 -0.054 0.000 1.187 299 A CA -0.462 51.517 52.037 -0.096 0.000 0.825 299 A CB 1.402 20.400 19.000 -0.003 0.000 1.164 299 A HN 0.837 nan 8.150 nan 0.000 0.498 300 L N 1.851 123.075 121.223 0.002 0.000 2.168 300 L HA 0.208 4.333 4.340 -0.359 0.000 0.203 300 L C 0.551 177.472 176.870 0.084 0.000 1.078 300 L CA 1.912 56.798 54.840 0.077 0.000 0.780 300 L CB -0.337 41.857 42.059 0.226 0.000 0.939 300 L HN 0.982 nan 8.230 nan 0.000 0.451 301 N N -4.393 114.372 118.700 0.107 0.000 3.106 301 N HA 0.171 4.696 4.740 -0.359 0.000 0.253 301 N C -0.332 175.223 175.510 0.075 0.000 1.506 301 N CA -0.445 52.654 53.050 0.082 0.000 0.876 301 N CB -0.118 38.420 38.487 0.086 0.000 1.452 301 N HN -0.276 nan 8.380 nan 0.000 0.542 302 D N -1.022 119.409 120.400 0.051 0.000 2.411 302 D HA -0.048 4.377 4.640 -0.359 0.000 0.226 302 D C -0.090 176.224 176.300 0.024 0.000 0.988 302 D CA 0.932 54.947 54.000 0.025 0.000 0.938 302 D CB -0.283 40.529 40.800 0.021 0.000 0.883 302 D HN 0.462 nan 8.370 nan 0.000 0.525 303 N N -0.970 117.775 118.700 0.076 0.000 2.143 303 N HA 0.019 4.543 4.740 -0.359 0.000 0.222 303 N C -0.665 174.971 175.510 0.210 0.000 1.264 303 N CA -0.143 52.967 53.050 0.100 0.000 0.897 303 N CB 1.456 39.994 38.487 0.084 0.000 1.092 303 N HN -0.014 nan 8.380 nan 0.000 0.516 304 F N 2.717 122.667 119.950 0.001 0.000 2.828 304 F HA 0.322 4.650 4.527 -0.330 0.000 0.355 304 F C -0.705 175.104 175.800 0.014 0.000 1.200 304 F CA -1.089 56.917 58.000 0.009 0.000 1.062 304 F CB 0.656 39.661 39.000 0.008 0.000 1.351 304 F HN -0.271 nan 8.300 nan 0.000 0.504 305 V N 2.256 122.028 119.914 -0.236 0.000 3.040 305 V HA 0.665 4.570 4.120 -0.359 0.000 0.312 305 V C -1.340 174.604 176.094 -0.250 0.000 1.115 305 V CA -1.057 61.135 62.300 -0.181 0.000 0.998 305 V CB 2.115 33.942 31.823 0.006 0.000 1.042 305 V HN 0.665 nan 8.190 nan 0.000 0.433 306 K N 3.043 123.342 120.400 -0.167 0.000 2.425 306 K HA 0.673 4.778 4.320 -0.359 0.000 0.259 306 K C -1.398 175.189 176.600 -0.022 0.000 0.978 306 K CA -0.651 55.556 56.287 -0.133 0.000 0.883 306 K CB 1.243 33.641 32.500 -0.171 0.000 1.110 306 K HN 0.845 nan 8.250 nan 0.000 0.436 307 L N 3.720 124.956 121.223 0.022 0.000 2.334 307 L HA 0.583 4.708 4.340 -0.359 0.000 0.275 307 L C -0.562 176.276 176.870 -0.053 0.000 1.036 307 L CA -1.331 53.563 54.840 0.090 0.000 0.807 307 L CB 1.843 44.044 42.059 0.237 0.000 1.231 307 L HN 0.253 nan 8.230 nan 0.000 0.438 308 V N 1.287 121.079 119.914 -0.204 0.000 2.531 308 V HA 0.487 4.392 4.120 -0.359 0.000 0.301 308 V C -0.394 175.455 176.094 -0.409 0.000 1.034 308 V CA -0.320 61.781 62.300 -0.331 0.000 0.865 308 V CB 1.810 33.403 31.823 -0.384 0.000 0.995 308 V HN 0.804 nan 8.190 nan 0.000 0.424 309 S N 3.501 119.003 115.700 -0.330 0.000 2.541 309 S HA 0.739 4.994 4.470 -0.359 0.000 0.280 309 S C -1.512 172.917 174.600 -0.285 0.000 1.112 309 S CA -0.514 57.549 58.200 -0.228 0.000 0.925 309 S CB 1.063 64.263 63.200 0.000 0.000 1.067 309 S HN 0.547 nan 8.310 nan 0.000 0.479 310 W N 3.262 124.460 121.300 -0.170 0.000 2.436 310 W HA 0.654 5.169 4.660 -0.243 0.000 0.347 310 W C -0.712 175.814 176.519 0.011 0.000 1.136 310 W CA -0.377 56.843 57.345 -0.208 0.000 1.286 310 W CB 0.918 29.921 29.460 -0.761 0.000 1.253 310 W HN 0.657 nan 8.180 nan 0.000 0.617 311 Y N -0.633 119.748 120.300 0.135 0.000 2.436 311 Y HA 0.249 4.571 4.550 -0.381 0.000 0.327 311 Y C -1.052 174.939 175.900 0.152 0.000 1.138 311 Y CA -2.149 56.018 58.100 0.112 0.000 1.042 311 Y CB 0.426 38.935 38.460 0.082 0.000 1.302 311 Y HN 0.328 nan 8.280 nan 0.000 0.439 312 D N 4.145 124.676 120.400 0.218 0.000 2.348 312 D HA 0.006 4.431 4.640 -0.359 0.000 0.259 312 D C 0.762 177.192 176.300 0.217 0.000 1.296 312 D CA 0.264 54.375 54.000 0.185 0.000 0.931 312 D CB 0.489 41.465 40.800 0.293 0.000 1.067 312 D HN 0.835 nan 8.370 nan 0.000 0.503 313 N N 2.983 121.719 118.700 0.060 0.000 2.443 313 N HA -0.169 4.356 4.740 -0.359 0.000 0.184 313 N C 0.801 176.449 175.510 0.229 0.000 1.037 313 N CA 0.781 53.930 53.050 0.165 0.000 0.896 313 N CB 0.230 38.698 38.487 -0.031 0.000 0.959 313 N HN 0.549 nan 8.380 nan 0.000 0.442 314 E N -0.364 119.983 120.200 0.244 0.000 2.094 314 E HA -0.032 4.103 4.350 -0.359 0.000 0.193 314 E C 1.300 178.066 176.600 0.278 0.000 0.950 314 E CA 0.320 56.879 56.400 0.265 0.000 0.842 314 E CB -0.125 29.771 29.700 0.327 0.000 0.816 314 E HN 0.256 nan 8.360 nan 0.000 0.465 315 Y N 0.889 121.273 120.300 0.141 0.000 2.347 315 Y HA 0.094 4.426 4.550 -0.362 0.000 0.294 315 Y C 2.126 178.140 175.900 0.190 0.000 1.117 315 Y CA 1.412 59.557 58.100 0.076 0.000 1.184 315 Y CB -0.208 38.227 38.460 -0.041 0.000 1.047 315 Y HN 0.049 nan 8.280 nan 0.000 0.546 316 G N -0.822 108.149 108.800 0.285 0.000 2.418 316 G HA2 -0.361 3.384 3.960 -0.359 0.000 0.217 316 G HA3 -0.361 3.384 3.960 -0.359 0.000 0.217 316 G C 1.537 176.537 174.900 0.167 0.000 1.158 316 G CA 1.091 46.308 45.100 0.194 0.000 0.771 316 G HN 0.547 nan 8.290 nan 0.000 0.545 317 Y N 1.805 122.176 120.300 0.120 0.000 2.242 317 Y HA -0.076 4.256 4.550 -0.363 0.000 0.291 317 Y C 3.097 179.018 175.900 0.035 0.000 1.137 317 Y CA 1.683 59.838 58.100 0.091 0.000 1.181 317 Y CB 0.004 38.539 38.460 0.124 0.000 0.989 317 Y HN 0.223 nan 8.280 nan 0.000 0.527 318 S N -0.984 114.765 115.700 0.083 0.000 2.368 318 S HA -0.220 4.035 4.470 -0.359 0.000 0.225 318 S C 1.602 176.084 174.600 -0.196 0.000 1.030 318 S CA 1.516 59.676 58.200 -0.067 0.000 0.999 318 S CB -0.511 62.631 63.200 -0.097 0.000 0.844 318 S HN 0.607 nan 8.310 nan 0.000 0.459 319 H N 0.651 119.555 119.070 -0.276 0.000 2.353 319 H HA 0.056 4.399 4.556 -0.357 0.000 0.300 319 H C 2.409 177.618 175.328 -0.197 0.000 1.090 319 H CA 1.509 57.400 56.048 -0.263 0.000 1.327 319 H CB 0.076 29.674 29.762 -0.274 0.000 1.383 319 H HN 0.047 nan 8.280 nan 0.000 0.508 320 R N -0.351 120.094 120.500 -0.092 0.000 2.115 320 R HA -0.058 4.067 4.340 -0.359 0.000 0.226 320 R C 2.178 178.347 176.300 -0.218 0.000 1.100 320 R CA 0.626 56.631 56.100 -0.158 0.000 0.980 320 R CB -0.270 29.907 30.300 -0.205 0.000 0.875 320 R HN 0.158 nan 8.270 nan 0.000 0.445 321 V N -0.565 119.176 119.914 -0.288 0.000 2.295 321 V HA -0.223 3.682 4.120 -0.359 0.000 0.246 321 V C 2.071 178.083 176.094 -0.137 0.000 1.049 321 V CA 1.734 63.900 62.300 -0.223 0.000 1.024 321 V CB -0.320 31.389 31.823 -0.190 0.000 0.648 321 V HN 0.122 nan 8.190 nan 0.000 0.447 322 V N 0.045 119.870 119.914 -0.149 0.000 2.427 322 V HA -0.212 3.692 4.120 -0.359 0.000 0.248 322 V C 2.244 178.285 176.094 -0.088 0.000 1.051 322 V CA 1.950 64.170 62.300 -0.132 0.000 1.048 322 V CB -0.665 31.042 31.823 -0.193 0.000 0.666 322 V HN 0.549 nan 8.190 nan 0.000 0.456 323 D N -0.020 120.335 120.400 -0.075 0.000 2.097 323 D HA -0.152 4.273 4.640 -0.359 0.000 0.195 323 D C 1.920 178.227 176.300 0.012 0.000 0.989 323 D CA 1.179 55.164 54.000 -0.026 0.000 0.827 323 D CB -0.264 40.517 40.800 -0.031 0.000 0.966 323 D HN 0.351 nan 8.370 nan 0.000 0.456 324 L N 0.827 122.037 121.223 -0.021 0.000 2.109 324 L HA -0.061 4.064 4.340 -0.359 0.000 0.207 324 L C 1.996 178.900 176.870 0.057 0.000 1.086 324 L CA 1.254 56.103 54.840 0.014 0.000 0.760 324 L CB -0.640 41.384 42.059 -0.058 0.000 0.910 324 L HN 0.069 nan 8.230 nan 0.000 0.437 325 L N -2.566 118.676 121.223 0.030 0.000 2.179 325 L HA 0.048 4.173 4.340 -0.359 0.000 0.208 325 L C 2.408 179.326 176.870 0.081 0.000 1.096 325 L CA 1.245 56.145 54.840 0.099 0.000 0.779 325 L CB -1.109 40.998 42.059 0.081 0.000 0.922 325 L HN 0.021 nan 8.230 nan 0.000 0.443 326 R N -0.804 119.715 120.500 0.030 0.000 2.075 326 R HA -0.166 3.959 4.340 -0.359 0.000 0.232 326 R C 2.346 178.725 176.300 0.133 0.000 1.126 326 R CA 1.897 58.024 56.100 0.045 0.000 0.963 326 R CB -0.806 29.504 30.300 0.015 0.000 0.858 326 R HN 0.469 nan 8.270 nan 0.000 0.435 327 Y N 1.341 121.657 120.300 0.027 0.000 2.181 327 Y HA -0.189 4.148 4.550 -0.356 0.000 0.288 327 Y C 2.282 178.214 175.900 0.054 0.000 1.146 327 Y CA 1.592 59.711 58.100 0.033 0.000 1.164 327 Y CB -0.251 38.206 38.460 -0.006 0.000 0.982 327 Y HN -0.088 nan 8.280 nan 0.000 0.515 328 M N -1.346 118.214 119.600 -0.067 0.000 2.080 328 M HA -0.210 4.054 4.480 -0.359 0.000 0.260 328 M C 2.084 178.469 176.300 0.143 0.000 1.068 328 M CA 2.121 57.318 55.300 -0.172 0.000 1.109 328 M CB -0.657 31.817 32.600 -0.210 0.000 1.342 328 M HN 0.379 nan 8.290 nan 0.000 0.405 329 F N 1.151 121.159 119.950 0.097 0.000 2.161 329 F HA -0.254 4.058 4.527 -0.360 0.000 0.300 329 F C 2.739 178.518 175.800 -0.035 0.000 1.089 329 F CA 1.838 59.840 58.000 0.003 0.000 1.282 329 F CB -0.404 38.432 39.000 -0.273 0.000 1.010 329 F HN 0.231 nan 8.300 nan 0.000 0.485 330 S N -0.045 115.645 115.700 -0.017 0.000 2.442 330 S HA -0.156 4.099 4.470 -0.359 0.000 0.236 330 S C 1.875 176.364 174.600 -0.185 0.000 1.007 330 S CA 0.729 58.865 58.200 -0.107 0.000 0.965 330 S CB -0.505 62.661 63.200 -0.056 0.000 0.773 330 S HN 0.383 nan 8.310 nan 0.000 0.504 331 R N 1.267 121.652 120.500 -0.192 0.000 2.317 331 R HA 0.292 4.416 4.340 -0.359 0.000 0.208 331 R C -0.166 176.074 176.300 -0.100 0.000 0.914 331 R CA 0.054 56.071 56.100 -0.138 0.000 1.060 331 R CB -0.187 30.062 30.300 -0.083 0.000 1.015 331 R HN 0.543 nan 8.270 nan 0.000 0.498 332 E N 2.731 122.840 120.200 -0.152 0.000 2.376 332 E HA -0.024 4.111 4.350 -0.359 0.000 0.266 332 E C 0.345 176.860 176.600 -0.142 0.000 1.009 332 E CA 0.274 56.587 56.400 -0.145 0.000 0.902 332 E CB 0.940 30.495 29.700 -0.242 0.000 0.972 332 E HN 0.235 nan 8.360 nan 0.000 0.439 333 K N 0.000 120.339 120.400 -0.102 0.000 2.780 333 K HA 0.000 4.105 4.320 -0.359 0.000 0.191 333 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 333 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543