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 1yyz_1_A DATA FIRST_RESID 10 DATA SEQUENCE IVTLTRFVME EGRKARGTGE MTQLLNSLCT AVKAISTAVR KAGILHLYGI DATA SEQUENCE AGSTNVTGDQ VKKLDVLSND LVINVLKSSF ATCVLVSEED KNAIIVEPEK DATA SEQUENCE RGKYVVCFDP LDGSSNIDCL VSIGTIFGIY RKNSTDEPSE KDALQPGRNL DATA SEQUENCE VAAGYALYGS ATMLVLAMVN GVNCFMLDPA IGEFILVDRD VKIKKKGSIY DATA SEQUENCE SINEGYAKEF DPAITEYIQR KKFPPDNSAP YGARYVGSMV ADVHRTLVYG DATA SEQUENCE GIFMYPANKK SPKGKLRLLY ECNPMAYVME KAGGLATTGK EAVLDIVPTD DATA SEQUENCE IHQRAPIILG SPEDVTELLE IYQKHA 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.159 176.117 0.071 0.000 1.063 10 I CA 0.000 61.329 61.300 0.048 0.000 1.566 10 I CB 0.000 38.024 38.000 0.039 0.000 1.214 11 V N 3.290 123.260 119.914 0.094 0.000 2.407 11 V HA 0.405 4.507 4.120 -0.030 0.000 0.291 11 V C 0.369 176.578 176.094 0.193 0.000 1.018 11 V CA -0.114 62.273 62.300 0.145 0.000 0.842 11 V CB 1.262 33.190 31.823 0.176 0.000 0.996 11 V HN 0.430 nan 8.190 nan 0.000 0.426 12 T N 2.006 116.669 114.554 0.181 0.000 2.849 12 T HA 0.405 4.737 4.350 -0.030 0.000 0.284 12 T C 1.210 176.046 174.700 0.226 0.000 1.004 12 T CA -0.392 61.823 62.100 0.191 0.000 1.021 12 T CB 1.318 70.257 68.868 0.120 0.000 1.013 12 T HN 0.430 nan 8.240 nan 0.000 0.527 13 L N 0.744 122.040 121.223 0.122 0.000 2.083 13 L HA -0.072 4.250 4.340 -0.030 0.000 0.209 13 L C 2.665 179.493 176.870 -0.070 0.000 1.083 13 L CA 1.720 56.417 54.840 -0.237 0.000 0.752 13 L CB -0.888 40.836 42.059 -0.559 0.000 0.899 13 L HN 0.929 nan 8.230 nan 0.000 0.433 14 T N -0.545 114.007 114.554 -0.004 0.000 2.684 14 T HA -0.232 4.100 4.350 -0.030 0.000 0.267 14 T C 2.013 176.740 174.700 0.045 0.000 1.036 14 T CA 1.409 63.512 62.100 0.005 0.000 1.148 14 T CB -0.253 68.624 68.868 0.015 0.000 0.863 14 T HN 0.312 nan 8.240 nan 0.000 0.436 15 R N -0.099 120.455 120.500 0.089 0.000 2.066 15 R HA -0.057 4.264 4.340 -0.030 0.000 0.232 15 R C 2.295 178.667 176.300 0.119 0.000 1.131 15 R CA 1.285 57.440 56.100 0.092 0.000 0.955 15 R CB -0.666 29.698 30.300 0.107 0.000 0.851 15 R HN 0.437 nan 8.270 nan 0.000 0.432 16 F N 1.124 121.114 119.950 0.066 0.000 2.069 16 F HA -0.248 4.261 4.527 -0.030 0.000 0.298 16 F C 2.138 177.964 175.800 0.043 0.000 1.113 16 F CA 1.761 59.823 58.000 0.104 0.000 1.214 16 F CB -0.453 38.705 39.000 0.265 0.000 0.978 16 F HN -0.210 nan 8.300 nan 0.000 0.474 17 V N 1.023 121.024 119.914 0.144 0.000 2.407 17 V HA -0.356 3.746 4.120 -0.030 0.000 0.248 17 V C 2.464 178.509 176.094 -0.082 0.000 1.055 17 V CA 2.124 64.426 62.300 0.003 0.000 1.049 17 V CB -0.676 31.148 31.823 0.002 0.000 0.662 17 V HN 0.572 nan 8.190 nan 0.000 0.455 18 M N -0.012 119.557 119.600 -0.052 0.000 2.077 18 M HA -0.193 4.269 4.480 -0.030 0.000 0.261 18 M C 2.227 178.479 176.300 -0.081 0.000 1.070 18 M CA 1.988 57.257 55.300 -0.052 0.000 1.125 18 M CB -0.210 32.376 32.600 -0.023 0.000 1.339 18 M HN 0.363 nan 8.290 nan 0.000 0.409 19 E N -0.247 119.889 120.200 -0.107 0.000 2.204 19 E HA -0.234 4.098 4.350 -0.030 0.000 0.194 19 E C 1.813 178.303 176.600 -0.183 0.000 0.989 19 E CA 1.188 57.514 56.400 -0.124 0.000 0.824 19 E CB -0.042 29.590 29.700 -0.115 0.000 0.756 19 E HN 0.514 nan 8.360 nan 0.000 0.477 20 E N 0.372 120.397 120.200 -0.292 0.000 2.072 20 E HA -0.071 4.261 4.350 -0.030 0.000 0.190 20 E C 2.048 178.561 176.600 -0.145 0.000 0.982 20 E CA 1.243 57.467 56.400 -0.294 0.000 0.803 20 E CB -0.381 29.044 29.700 -0.459 0.000 0.755 20 E HN 0.245 nan 8.360 nan 0.000 0.453 21 G N -0.002 108.731 108.800 -0.112 0.000 2.471 21 G HA2 -0.272 3.670 3.960 -0.030 0.000 0.219 21 G HA3 -0.272 3.670 3.960 -0.030 0.000 0.219 21 G C 1.694 176.566 174.900 -0.046 0.000 1.125 21 G CA 0.713 45.778 45.100 -0.058 0.000 0.775 21 G HN 0.131 nan 8.290 nan 0.000 0.548 22 R N 0.984 121.448 120.500 -0.060 0.000 2.080 22 R HA -0.024 4.298 4.340 -0.030 0.000 0.236 22 R C 2.406 178.684 176.300 -0.037 0.000 1.137 22 R CA 1.814 57.887 56.100 -0.044 0.000 0.943 22 R CB -0.323 29.946 30.300 -0.051 0.000 0.846 22 R HN 0.305 nan 8.270 nan 0.000 0.431 23 K N -0.601 119.770 120.400 -0.049 0.000 2.217 23 K HA 0.062 4.363 4.320 -0.030 0.000 0.202 23 K C 1.837 178.423 176.600 -0.023 0.000 1.051 23 K CA 1.015 57.281 56.287 -0.036 0.000 0.952 23 K CB 0.025 32.498 32.500 -0.045 0.000 0.736 23 K HN 0.238 nan 8.250 nan 0.000 0.453 24 A N 1.380 124.185 122.820 -0.025 0.000 2.209 24 A HA -0.062 4.240 4.320 -0.030 0.000 0.212 24 A C 1.000 178.586 177.584 0.003 0.000 1.158 24 A CA 0.599 52.632 52.037 -0.006 0.000 0.742 24 A CB -0.342 18.657 19.000 -0.003 0.000 0.790 24 A HN 0.338 nan 8.150 nan 0.000 0.472 25 R N -1.868 118.630 120.500 -0.004 0.000 3.770 25 R HA -0.153 4.169 4.340 -0.030 0.000 0.305 25 R C 0.554 176.860 176.300 0.009 0.000 1.184 25 R CA 0.800 56.900 56.100 0.001 0.000 0.823 25 R CB -2.403 27.899 30.300 0.004 0.000 1.285 25 R HN 0.780 nan 8.270 nan 0.000 0.499 26 G N -1.522 107.285 108.800 0.011 0.000 2.684 26 G HA2 0.227 4.169 3.960 -0.030 0.000 0.255 26 G HA3 0.227 4.169 3.960 -0.030 0.000 0.255 26 G C 0.948 175.861 174.900 0.022 0.000 1.219 26 G CA 0.094 45.210 45.100 0.026 0.000 0.901 26 G HN 0.491 nan 8.290 nan 0.000 0.548 27 T N -3.763 110.812 114.554 0.035 0.000 3.086 27 T HA 0.392 4.724 4.350 -0.030 0.000 0.250 27 T C 1.678 176.392 174.700 0.025 0.000 1.074 27 T CA 0.900 63.015 62.100 0.025 0.000 0.988 27 T CB 0.340 69.225 68.868 0.028 0.000 0.988 27 T HN 2.096 nan 8.240 nan 0.000 0.530 28 G N 1.410 110.228 108.800 0.030 0.000 2.194 28 G HA2 -0.299 3.643 3.960 -0.030 0.000 0.236 28 G HA3 -0.299 3.643 3.960 -0.030 0.000 0.236 28 G C 0.637 175.560 174.900 0.038 0.000 0.987 28 G CA 0.512 45.624 45.100 0.020 0.000 0.635 28 G HN 0.566 nan 8.290 nan 0.000 0.520 29 E N -0.460 119.790 120.200 0.083 0.000 2.072 29 E HA -0.087 4.244 4.350 -0.030 0.000 0.191 29 E C 2.409 179.068 176.600 0.099 0.000 0.985 29 E CA 1.796 58.278 56.400 0.135 0.000 0.801 29 E CB -0.156 29.675 29.700 0.219 0.000 0.750 29 E HN 0.554 nan 8.360 nan 0.000 0.452 30 M N 0.402 120.038 119.600 0.059 0.000 2.175 30 M HA -0.102 4.360 4.480 -0.030 0.000 0.264 30 M C 1.999 178.214 176.300 -0.142 0.000 1.063 30 M CA 1.830 57.017 55.300 -0.188 0.000 1.119 30 M CB -0.517 31.978 32.600 -0.175 0.000 1.377 30 M HN -0.008 nan 8.290 nan 0.000 0.415 31 T N 0.687 115.201 114.554 -0.066 0.000 2.684 31 T HA -0.192 4.140 4.350 -0.030 0.000 0.267 31 T C 1.744 176.403 174.700 -0.068 0.000 1.036 31 T CA 1.970 64.031 62.100 -0.065 0.000 1.148 31 T CB -0.273 68.573 68.868 -0.037 0.000 0.863 31 T HN 0.566 nan 8.240 nan 0.000 0.436 32 Q N 0.204 119.982 119.800 -0.036 0.000 2.061 32 Q HA -0.077 4.245 4.340 -0.030 0.000 0.204 32 Q C 2.357 178.319 176.000 -0.064 0.000 0.984 32 Q CA 1.088 56.877 55.803 -0.023 0.000 0.846 32 Q CB -0.417 28.341 28.738 0.034 0.000 0.902 32 Q HN 0.291 nan 8.270 nan 0.000 0.421 33 L N 0.914 122.085 121.223 -0.087 0.000 1.990 33 L HA -0.209 4.113 4.340 -0.030 0.000 0.213 33 L C 2.004 178.747 176.870 -0.212 0.000 1.072 33 L CA 1.755 56.508 54.840 -0.146 0.000 0.755 33 L CB -0.628 41.308 42.059 -0.205 0.000 0.889 33 L HN 0.224 nan 8.230 nan 0.000 0.432 34 L N -0.549 120.538 121.223 -0.227 0.000 2.083 34 L HA -0.221 4.100 4.340 -0.030 0.000 0.209 34 L C 2.372 179.090 176.870 -0.253 0.000 1.083 34 L CA 1.235 55.911 54.840 -0.273 0.000 0.752 34 L CB -0.828 41.098 42.059 -0.223 0.000 0.899 34 L HN 0.412 nan 8.230 nan 0.000 0.433 35 N N -0.341 118.256 118.700 -0.173 0.000 2.120 35 N HA -0.132 4.590 4.740 -0.030 0.000 0.188 35 N C 2.025 177.455 175.510 -0.133 0.000 1.024 35 N CA 1.552 54.521 53.050 -0.135 0.000 0.852 35 N CB -0.160 38.279 38.487 -0.080 0.000 1.003 35 N HN 0.219 nan 8.380 nan 0.000 0.424 36 S N 1.334 116.952 115.700 -0.135 0.000 2.368 36 S HA -0.069 4.383 4.470 -0.030 0.000 0.224 36 S C 1.958 176.447 174.600 -0.184 0.000 1.029 36 S CA 0.423 58.544 58.200 -0.132 0.000 0.988 36 S CB -0.288 62.838 63.200 -0.124 0.000 0.838 36 S HN 0.165 nan 8.310 nan 0.000 0.462 37 L N 1.378 122.441 121.223 -0.267 0.000 2.083 37 L HA -0.082 4.240 4.340 -0.030 0.000 0.209 37 L C 2.278 178.961 176.870 -0.312 0.000 1.083 37 L CA 1.443 56.065 54.840 -0.363 0.000 0.752 37 L CB -0.876 40.843 42.059 -0.567 0.000 0.899 37 L HN 0.339 nan 8.230 nan 0.000 0.433 38 C N -1.324 117.802 119.300 -0.289 0.000 2.429 38 C HA -0.153 4.289 4.460 -0.030 0.000 0.277 38 C C 2.656 177.640 174.990 -0.010 0.000 1.262 38 C CA 1.422 60.297 59.018 -0.239 0.000 1.733 38 C CB -1.099 26.504 27.740 -0.228 0.000 2.010 38 C HN 0.600 nan 8.230 nan 0.000 0.483 39 T N 1.041 115.577 114.554 -0.029 0.000 2.746 39 T HA -0.148 4.184 4.350 -0.030 0.000 0.267 39 T C 2.075 176.777 174.700 0.002 0.000 1.039 39 T CA 1.705 63.810 62.100 0.008 0.000 1.142 39 T CB -0.417 68.435 68.868 -0.026 0.000 0.866 39 T HN 0.645 nan 8.240 nan 0.000 0.444 40 A N 0.931 123.721 122.820 -0.051 0.000 1.902 40 A HA -0.055 4.247 4.320 -0.030 0.000 0.217 40 A C 2.585 180.176 177.584 0.012 0.000 1.181 40 A CA 1.376 53.382 52.037 -0.052 0.000 0.623 40 A CB -1.041 17.886 19.000 -0.122 0.000 0.818 40 A HN 0.355 nan 8.150 nan 0.000 0.443 41 V N 0.181 120.124 119.914 0.048 0.000 2.407 41 V HA -0.280 3.821 4.120 -0.030 0.000 0.248 41 V C 2.461 178.727 176.094 0.286 0.000 1.055 41 V CA 2.353 64.775 62.300 0.203 0.000 1.049 41 V CB -0.640 31.280 31.823 0.162 0.000 0.662 41 V HN 0.538 nan 8.190 nan 0.000 0.455 42 K N -0.022 120.532 120.400 0.256 0.000 2.057 42 K HA -0.086 4.216 4.320 -0.030 0.000 0.206 42 K C 2.316 178.942 176.600 0.043 0.000 1.050 42 K CA 1.373 57.753 56.287 0.155 0.000 0.935 42 K CB -0.352 32.206 32.500 0.097 0.000 0.715 42 K HN 0.478 nan 8.250 nan 0.000 0.439 43 A N 1.491 124.323 122.820 0.021 0.000 1.898 43 A HA -0.131 4.171 4.320 -0.030 0.000 0.216 43 A C 2.091 179.637 177.584 -0.064 0.000 1.181 43 A CA 1.186 53.207 52.037 -0.026 0.000 0.620 43 A CB -0.521 18.463 19.000 -0.028 0.000 0.819 43 A HN 0.154 nan 8.150 nan 0.000 0.442 44 I N -0.871 119.657 120.570 -0.069 0.000 2.179 44 I HA -0.228 3.924 4.170 -0.030 0.000 0.242 44 I C 2.848 178.751 176.117 -0.357 0.000 1.088 44 I CA 1.534 62.722 61.300 -0.186 0.000 1.357 44 I CB -0.365 37.541 38.000 -0.156 0.000 1.051 44 I HN 0.408 nan 8.210 nan 0.000 0.409 45 S N 0.233 115.748 115.700 -0.307 0.000 2.365 45 S HA -0.230 4.222 4.470 -0.030 0.000 0.225 45 S C 2.077 176.583 174.600 -0.157 0.000 1.039 45 S CA 2.422 60.462 58.200 -0.267 0.000 1.033 45 S CB -0.392 62.865 63.200 0.097 0.000 0.887 45 S HN 0.446 nan 8.310 nan 0.000 0.447 46 T N 1.954 116.447 114.554 -0.102 0.000 2.684 46 T HA -0.051 4.281 4.350 -0.030 0.000 0.267 46 T C 2.053 176.692 174.700 -0.102 0.000 1.036 46 T CA 1.477 63.526 62.100 -0.084 0.000 1.148 46 T CB -0.750 68.078 68.868 -0.066 0.000 0.863 46 T HN 0.550 nan 8.240 nan 0.000 0.436 47 A N 0.877 123.624 122.820 -0.123 0.000 1.898 47 A HA -0.018 4.284 4.320 -0.030 0.000 0.216 47 A C 2.605 180.105 177.584 -0.141 0.000 1.181 47 A CA 1.246 53.207 52.037 -0.127 0.000 0.620 47 A CB -1.015 17.913 19.000 -0.120 0.000 0.819 47 A HN 0.341 nan 8.150 nan 0.000 0.442 48 V N 0.002 119.812 119.914 -0.174 0.000 2.287 48 V HA -0.268 3.834 4.120 -0.030 0.000 0.248 48 V C 2.605 178.664 176.094 -0.058 0.000 1.053 48 V CA 2.354 64.574 62.300 -0.134 0.000 1.027 48 V CB -0.806 30.865 31.823 -0.253 0.000 0.646 48 V HN 0.463 nan 8.190 nan 0.000 0.447 49 R N 0.824 121.286 120.500 -0.063 0.000 2.293 49 R HA -0.101 4.221 4.340 -0.030 0.000 0.219 49 R C 1.574 177.854 176.300 -0.034 0.000 1.091 49 R CA 1.036 57.122 56.100 -0.023 0.000 1.004 49 R CB -0.278 30.008 30.300 -0.023 0.000 0.865 49 R HN 0.782 nan 8.270 nan 0.000 0.469 50 K N -2.779 117.575 120.400 -0.076 0.000 2.644 50 K HA 0.423 4.725 4.320 -0.030 0.000 0.198 50 K C 1.040 177.520 176.600 -0.201 0.000 1.113 50 K CA 0.341 56.563 56.287 -0.108 0.000 1.073 50 K CB 0.656 33.094 32.500 -0.103 0.000 0.811 50 K HN -0.066 nan 8.250 nan 0.000 0.508 51 A N 1.579 124.253 122.820 -0.243 0.000 1.903 51 A HA -0.143 4.159 4.320 -0.030 0.000 0.219 51 A C 2.274 179.350 177.584 -0.847 0.000 1.191 51 A CA 2.227 53.971 52.037 -0.489 0.000 0.638 51 A CB -1.342 17.386 19.000 -0.453 0.000 0.823 51 A HN 0.560 nan 8.150 nan 0.000 0.451 52 G N -0.384 107.874 108.800 -0.902 0.000 2.422 52 G HA2 -0.178 3.764 3.960 -0.030 0.000 0.218 52 G HA3 -0.178 3.764 3.960 -0.030 0.000 0.218 52 G C 1.500 176.153 174.900 -0.412 0.000 1.146 52 G CA 1.110 45.838 45.100 -0.621 0.000 0.769 52 G HN 0.515 nan 8.290 nan 0.000 0.547 53 I N 0.206 120.564 120.570 -0.353 0.000 2.439 53 I HA -0.014 4.137 4.170 -0.030 0.000 0.251 53 I C 2.192 177.980 176.117 -0.548 0.000 1.139 53 I CA 0.581 61.652 61.300 -0.382 0.000 1.438 53 I CB -0.016 37.853 38.000 -0.219 0.000 1.085 53 I HN 0.109 nan 8.210 nan 0.000 0.427 54 L N -0.037 120.935 121.223 -0.418 0.000 2.599 54 L HA 0.037 4.359 4.340 -0.030 0.000 0.230 54 L C 0.291 177.024 176.870 -0.229 0.000 1.141 54 L CA 0.140 54.802 54.840 -0.296 0.000 0.877 54 L CB -0.458 41.483 42.059 -0.197 0.000 1.009 54 L HN 0.341 nan 8.230 nan 0.000 0.447 55 H N -0.964 117.997 119.070 -0.182 0.000 2.826 55 H HA -0.147 4.394 4.556 -0.025 0.000 0.306 55 H C 0.967 176.208 175.328 -0.145 0.000 1.235 55 H CA 0.510 56.474 56.048 -0.141 0.000 1.150 55 H CB -1.796 27.926 29.762 -0.067 0.000 1.409 55 H HN 0.356 nan 8.280 nan 0.000 0.420 56 L N -0.718 120.386 121.223 -0.198 0.000 2.592 56 L HA 0.112 4.434 4.340 -0.030 0.000 0.227 56 L C 1.060 177.919 176.870 -0.020 0.000 1.127 56 L CA 0.264 55.028 54.840 -0.127 0.000 0.884 56 L CB 0.028 41.985 42.059 -0.170 0.000 1.065 56 L HN 0.191 nan 8.230 nan 0.000 0.457 57 Y N 0.075 120.399 120.300 0.040 0.000 2.316 57 Y HA 0.531 5.064 4.550 -0.029 0.000 0.324 57 Y C 1.194 177.117 175.900 0.038 0.000 1.267 57 Y CA -0.281 57.840 58.100 0.034 0.000 1.311 57 Y CB 1.285 39.766 38.460 0.035 0.000 1.267 57 Y HN 0.097 nan 8.280 nan 0.000 0.516 58 G N 0.907 109.834 108.800 0.212 0.000 2.498 58 G HA2 -0.126 3.816 3.960 -0.030 0.000 0.651 58 G HA3 -0.126 3.816 3.960 -0.030 0.000 0.651 58 G C -1.196 173.756 174.900 0.086 0.000 1.284 58 G CA -0.628 44.543 45.100 0.118 0.000 0.950 58 G HN 0.901 nan 8.290 nan 0.000 0.511 59 I N -1.745 118.861 120.570 0.059 0.000 2.577 59 I HA 0.759 4.911 4.170 -0.030 0.000 0.300 59 I C 1.220 177.361 176.117 0.038 0.000 0.990 59 I CA -0.248 61.079 61.300 0.046 0.000 1.283 59 I CB 1.658 39.679 38.000 0.034 0.000 1.411 59 I HN 1.174 nan 8.210 nan 0.000 0.515 60 A N 3.680 126.519 122.820 0.032 0.000 1.943 60 A HA 0.444 4.746 4.320 -0.030 0.000 0.213 60 A C 1.548 179.143 177.584 0.018 0.000 1.181 60 A CA 0.711 52.763 52.037 0.025 0.000 0.653 60 A CB -0.566 18.448 19.000 0.023 0.000 0.833 60 A HN 1.726 nan 8.150 nan 0.000 0.451 61 G N -0.858 107.952 108.800 0.017 0.000 2.462 61 G HA2 0.311 4.253 3.960 -0.030 0.000 0.124 61 G HA3 0.311 4.253 3.960 -0.030 0.000 0.124 61 G C -0.119 174.786 174.900 0.009 0.000 1.062 61 G CA 0.362 45.470 45.100 0.012 0.000 0.764 61 G HN 1.822 nan 8.290 nan 0.000 0.485 62 S N -1.850 113.856 115.700 0.009 0.000 2.643 62 S HA 0.840 5.292 4.470 -0.030 0.000 0.266 62 S C -0.829 173.772 174.600 0.002 0.000 1.130 62 S CA -0.067 58.135 58.200 0.004 0.000 0.817 62 S CB 2.219 65.420 63.200 0.000 0.000 1.107 62 S HN 0.997 nan 8.310 nan 0.000 0.471 63 T N 2.230 116.781 114.554 -0.005 0.000 2.886 63 T HA 0.638 4.970 4.350 -0.030 0.000 0.292 63 T C -0.378 174.307 174.700 -0.026 0.000 1.012 63 T CA -0.759 61.336 62.100 -0.009 0.000 0.982 63 T CB 1.226 70.091 68.868 -0.004 0.000 1.018 63 T HN 0.884 nan 8.240 nan 0.000 0.451 64 N N 0.944 119.622 118.700 -0.038 0.000 2.364 64 N HA 0.257 4.979 4.740 -0.030 0.000 0.264 64 N C 1.390 176.843 175.510 -0.095 0.000 1.263 64 N CA -0.818 52.185 53.050 -0.078 0.000 0.959 64 N CB -0.038 38.391 38.487 -0.096 0.000 1.204 64 N HN 0.239 nan 8.380 nan 0.000 0.550 65 V N -0.546 119.266 119.914 -0.171 0.000 2.392 65 V HA -0.212 3.890 4.120 -0.030 0.000 0.249 65 V C 1.584 177.615 176.094 -0.105 0.000 1.059 65 V CA 2.665 64.869 62.300 -0.160 0.000 1.051 65 V CB -1.400 30.250 31.823 -0.287 0.000 0.658 65 V HN 0.957 nan 8.190 nan 0.000 0.455 66 T N -1.274 113.214 114.554 -0.111 0.000 3.361 66 T HA 0.284 4.616 4.350 -0.030 0.000 0.251 66 T C 1.126 175.817 174.700 -0.016 0.000 1.131 66 T CA 0.454 62.532 62.100 -0.037 0.000 1.001 66 T CB -0.844 68.025 68.868 0.001 0.000 1.003 66 T HN 1.551 nan 8.240 nan 0.000 0.558 67 G N 1.778 110.565 108.800 -0.023 0.000 2.342 67 G HA2 -0.115 3.827 3.960 -0.030 0.000 0.267 67 G HA3 -0.115 3.827 3.960 -0.030 0.000 0.267 67 G C -0.888 174.017 174.900 0.008 0.000 0.922 67 G CA -0.216 44.881 45.100 -0.005 0.000 1.342 67 G HN 0.607 nan 8.290 nan 0.000 0.430 68 D N 0.612 121.015 120.400 0.005 0.000 2.947 68 D HA 0.229 4.851 4.640 -0.030 0.000 0.224 68 D C 0.017 176.327 176.300 0.017 0.000 1.230 68 D CA -0.601 53.410 54.000 0.019 0.000 0.871 68 D CB 1.307 42.122 40.800 0.025 0.000 1.671 68 D HN 0.459 nan 8.370 nan 0.000 0.507 69 Q N 1.520 121.335 119.800 0.025 0.000 2.262 69 Q HA 0.221 4.543 4.340 -0.030 0.000 0.272 69 Q C -0.545 175.471 176.000 0.027 0.000 1.076 69 Q CA -0.211 55.607 55.803 0.024 0.000 0.905 69 Q CB 0.735 29.490 28.738 0.028 0.000 1.182 69 Q HN 0.223 nan 8.270 nan 0.000 0.390 70 V N 4.850 124.777 119.914 0.021 0.000 2.614 70 V HA 0.135 4.237 4.120 -0.030 0.000 0.291 70 V C -0.007 176.108 176.094 0.034 0.000 1.049 70 V CA -0.129 62.186 62.300 0.025 0.000 1.038 70 V CB 1.191 33.023 31.823 0.015 0.000 0.980 70 V HN 0.706 nan 8.190 nan 0.000 0.481 71 K N 2.819 123.246 120.400 0.044 0.000 2.211 71 K HA 0.486 4.787 4.320 -0.030 0.000 0.237 71 K C 0.908 177.540 176.600 0.054 0.000 1.002 71 K CA -0.762 55.559 56.287 0.057 0.000 0.885 71 K CB 0.885 33.430 32.500 0.075 0.000 1.136 71 K HN 0.406 nan 8.250 nan 0.000 0.448 72 K N 0.392 120.828 120.400 0.060 0.000 2.063 72 K HA -0.096 4.206 4.320 -0.030 0.000 0.208 72 K C 1.729 178.350 176.600 0.036 0.000 1.048 72 K CA 1.325 57.638 56.287 0.043 0.000 0.928 72 K CB -0.209 32.316 32.500 0.043 0.000 0.713 72 K HN 0.324 nan 8.250 nan 0.000 0.442 73 L N 1.227 122.480 121.223 0.051 0.000 2.131 73 L HA -0.213 4.109 4.340 -0.030 0.000 0.210 73 L C 1.851 178.747 176.870 0.043 0.000 1.092 73 L CA 0.977 55.840 54.840 0.038 0.000 0.759 73 L CB -0.395 41.700 42.059 0.060 0.000 0.903 73 L HN 0.205 nan 8.230 nan 0.000 0.435 74 D N -0.401 120.031 120.400 0.054 0.000 2.104 74 D HA -0.165 4.456 4.640 -0.030 0.000 0.194 74 D C 2.272 178.600 176.300 0.048 0.000 0.994 74 D CA 1.302 55.335 54.000 0.055 0.000 0.830 74 D CB -0.213 40.615 40.800 0.047 0.000 0.959 74 D HN 0.095 nan 8.370 nan 0.000 0.452 75 V N 1.125 121.060 119.914 0.036 0.000 2.261 75 V HA -0.219 3.883 4.120 -0.030 0.000 0.246 75 V C 2.519 178.629 176.094 0.027 0.000 1.047 75 V CA 1.245 63.563 62.300 0.029 0.000 1.015 75 V CB -0.605 31.231 31.823 0.021 0.000 0.642 75 V HN 0.134 nan 8.190 nan 0.000 0.446 76 L N 1.428 122.661 121.223 0.017 0.000 1.989 76 L HA -0.193 4.129 4.340 -0.030 0.000 0.211 76 L C 2.718 179.592 176.870 0.007 0.000 1.071 76 L CA 2.740 57.582 54.840 0.004 0.000 0.749 76 L CB -0.952 41.100 42.059 -0.012 0.000 0.890 76 L HN 0.524 nan 8.230 nan 0.000 0.431 77 S N -0.985 114.726 115.700 0.019 0.000 2.382 77 S HA -0.218 4.234 4.470 -0.030 0.000 0.228 77 S C 1.940 176.574 174.600 0.057 0.000 1.027 77 S CA 1.310 59.528 58.200 0.030 0.000 0.991 77 S CB -1.065 62.169 63.200 0.056 0.000 0.823 77 S HN 0.630 nan 8.310 nan 0.000 0.469 78 N N 2.153 120.906 118.700 0.089 0.000 2.106 78 N HA -0.097 4.625 4.740 -0.030 0.000 0.188 78 N C 1.196 176.764 175.510 0.097 0.000 1.029 78 N CA 1.764 54.905 53.050 0.151 0.000 0.848 78 N CB -0.515 38.048 38.487 0.127 0.000 1.007 78 N HN 0.319 nan 8.380 nan 0.000 0.423 79 D N 0.053 120.481 120.400 0.048 0.000 2.117 79 D HA -0.113 4.509 4.640 -0.030 0.000 0.197 79 D C 2.002 178.295 176.300 -0.011 0.000 0.987 79 D CA 0.652 54.664 54.000 0.020 0.000 0.829 79 D CB -0.299 40.506 40.800 0.008 0.000 0.961 79 D HN 0.314 nan 8.370 nan 0.000 0.460 80 L N 0.130 121.339 121.223 -0.023 0.000 2.017 80 L HA -0.153 4.169 4.340 -0.030 0.000 0.208 80 L C 2.523 179.332 176.870 -0.102 0.000 1.073 80 L CA 0.695 55.502 54.840 -0.053 0.000 0.745 80 L CB -0.314 41.717 42.059 -0.047 0.000 0.894 80 L HN -0.044 nan 8.230 nan 0.000 0.432 81 V N -0.166 119.661 119.914 -0.145 0.000 2.295 81 V HA -0.284 3.818 4.120 -0.030 0.000 0.246 81 V C 2.413 178.321 176.094 -0.310 0.000 1.049 81 V CA 1.373 63.476 62.300 -0.329 0.000 1.024 81 V CB -0.354 31.090 31.823 -0.632 0.000 0.648 81 V HN 0.271 nan 8.190 nan 0.000 0.447 82 I N 0.793 121.278 120.570 -0.141 0.000 2.163 82 I HA -0.218 3.934 4.170 -0.030 0.000 0.243 82 I C 2.359 178.438 176.117 -0.065 0.000 1.085 82 I CA 1.722 63.006 61.300 -0.026 0.000 1.347 82 I CB -1.457 36.589 38.000 0.076 0.000 1.044 82 I HN 0.412 nan 8.210 nan 0.000 0.408 83 N N 0.962 119.622 118.700 -0.067 0.000 2.120 83 N HA -0.130 4.592 4.740 -0.030 0.000 0.188 83 N C 1.994 177.441 175.510 -0.104 0.000 1.024 83 N CA 1.783 54.788 53.050 -0.075 0.000 0.852 83 N CB -0.482 37.969 38.487 -0.059 0.000 1.003 83 N HN 0.455 nan 8.380 nan 0.000 0.424 84 V N -0.869 118.973 119.914 -0.120 0.000 2.548 84 V HA -0.028 4.073 4.120 -0.030 0.000 0.249 84 V C 2.200 178.206 176.094 -0.146 0.000 1.055 84 V CA 1.059 63.281 62.300 -0.129 0.000 1.065 84 V CB -0.833 30.909 31.823 -0.136 0.000 0.681 84 V HN 0.102 nan 8.190 nan 0.000 0.462 85 L N -0.318 120.807 121.223 -0.162 0.000 2.093 85 L HA -0.094 4.228 4.340 -0.030 0.000 0.208 85 L C 2.900 179.701 176.870 -0.115 0.000 1.085 85 L CA 1.970 56.725 54.840 -0.142 0.000 0.755 85 L CB -0.549 41.423 42.059 -0.144 0.000 0.904 85 L HN 0.299 nan 8.230 nan 0.000 0.435 86 K N 0.063 120.391 120.400 -0.121 0.000 2.025 86 K HA -0.139 4.163 4.320 -0.030 0.000 0.207 86 K C 2.243 178.670 176.600 -0.288 0.000 1.049 86 K CA 1.739 57.934 56.287 -0.154 0.000 0.933 86 K CB -0.246 32.179 32.500 -0.125 0.000 0.714 86 K HN 0.317 nan 8.250 nan 0.000 0.438 87 S N 0.878 116.416 115.700 -0.271 0.000 2.500 87 S HA -0.118 4.334 4.470 -0.030 0.000 0.239 87 S C 1.941 176.335 174.600 -0.342 0.000 0.989 87 S CA 1.363 59.345 58.200 -0.364 0.000 0.951 87 S CB -0.370 62.717 63.200 -0.189 0.000 0.759 87 S HN 0.306 nan 8.310 nan 0.000 0.523 88 S N 0.571 116.155 115.700 -0.193 0.000 2.453 88 S HA 0.051 4.503 4.470 -0.030 0.000 0.231 88 S C 0.773 175.454 174.600 0.134 0.000 1.005 88 S CA 0.428 58.612 58.200 -0.028 0.000 0.949 88 S CB -1.132 62.045 63.200 -0.038 0.000 0.774 88 S HN 0.563 nan 8.310 nan 0.000 0.510 89 F N -0.387 119.566 119.950 0.005 0.000 2.953 89 F HA -0.263 4.245 4.527 -0.031 0.000 0.292 89 F C 1.341 177.165 175.800 0.040 0.000 0.747 89 F CA 0.320 58.330 58.000 0.017 0.000 1.222 89 F CB -1.688 37.318 39.000 0.010 0.000 1.457 89 F HN 0.423 nan 8.300 nan 0.000 0.383 90 A N -1.164 121.761 122.820 0.175 0.000 2.419 90 A HA 0.454 4.756 4.320 -0.030 0.000 0.233 90 A C 1.020 178.739 177.584 0.226 0.000 1.217 90 A CA 0.842 53.006 52.037 0.212 0.000 0.944 90 A CB 0.148 19.264 19.000 0.192 0.000 1.025 90 A HN 0.396 nan 8.150 nan 0.000 0.524 91 T N -3.895 110.739 114.554 0.133 0.000 2.932 91 T HA 0.458 4.790 4.350 -0.030 0.000 0.289 91 T C 0.643 175.392 174.700 0.081 0.000 1.039 91 T CA -0.058 62.119 62.100 0.127 0.000 1.024 91 T CB 1.448 70.374 68.868 0.097 0.000 1.090 91 T HN 0.666 nan 8.240 nan 0.000 0.496 92 C N 0.250 119.597 119.300 0.078 0.000 3.276 92 C HA 0.648 5.090 4.460 -0.030 0.000 0.512 92 C C 0.010 175.031 174.990 0.051 0.000 1.376 92 C CA -0.366 58.682 59.018 0.050 0.000 2.319 92 C CB -0.561 27.198 27.740 0.031 0.000 3.330 92 C HN 0.657 nan 8.230 nan 0.000 0.596 93 V N 2.506 122.462 119.914 0.071 0.000 2.577 93 V HA 0.563 4.665 4.120 -0.030 0.000 0.303 93 V C -0.886 175.270 176.094 0.104 0.000 1.042 93 V CA -0.174 62.166 62.300 0.068 0.000 0.872 93 V CB 1.793 33.645 31.823 0.049 0.000 0.998 93 V HN 0.401 nan 8.190 nan 0.000 0.423 94 L N 4.876 126.159 121.223 0.100 0.000 2.362 94 L HA 0.745 5.067 4.340 -0.030 0.000 0.275 94 L C -0.899 176.002 176.870 0.051 0.000 0.998 94 L CA -0.902 54.030 54.840 0.153 0.000 0.820 94 L CB 2.224 44.419 42.059 0.227 0.000 1.270 94 L HN 0.332 nan 8.230 nan 0.000 0.415 95 V N 1.791 121.694 119.914 -0.018 0.000 2.407 95 V HA 0.432 4.534 4.120 -0.030 0.000 0.291 95 V C -0.177 175.579 176.094 -0.564 0.000 1.018 95 V CA -0.269 61.925 62.300 -0.176 0.000 0.842 95 V CB 1.825 33.606 31.823 -0.071 0.000 0.996 95 V HN 0.821 nan 8.190 nan 0.000 0.426 96 S N 2.615 117.930 115.700 -0.641 0.000 2.532 96 S HA 0.371 4.823 4.470 -0.030 0.000 0.301 96 S C 0.878 175.072 174.600 -0.677 0.000 1.083 96 S CA -0.465 57.132 58.200 -1.006 0.000 1.025 96 S CB 1.964 64.694 63.200 -0.783 0.000 1.056 96 S HN 0.896 nan 8.310 nan 0.000 0.494 97 E N 1.732 121.355 120.200 -0.962 0.000 2.153 97 E HA -0.140 4.192 4.350 -0.030 0.000 0.194 97 E C 0.568 177.009 176.600 -0.265 0.000 0.988 97 E CA 1.139 57.116 56.400 -0.706 0.000 0.811 97 E CB 0.060 29.444 29.700 -0.527 0.000 0.746 97 E HN 0.644 nan 8.360 nan 0.000 0.466 98 E N 0.873 120.939 120.200 -0.223 0.000 2.502 98 E HA 0.023 4.355 4.350 -0.030 0.000 0.194 98 E C -0.474 176.074 176.600 -0.087 0.000 1.062 98 E CA 0.391 56.722 56.400 -0.115 0.000 0.867 98 E CB 0.169 29.836 29.700 -0.055 0.000 0.888 98 E HN 0.246 nan 8.360 nan 0.000 0.510 99 D N 0.549 120.900 120.400 -0.080 0.000 2.502 99 D HA 0.070 4.692 4.640 -0.030 0.000 0.249 99 D C 0.918 177.268 176.300 0.083 0.000 1.092 99 D CA -0.302 53.690 54.000 -0.014 0.000 0.839 99 D CB 2.256 43.045 40.800 -0.018 0.000 1.264 99 D HN -0.143 nan 8.370 nan 0.000 0.511 100 K N 2.299 122.723 120.400 0.041 0.000 2.020 100 K HA -0.194 4.108 4.320 -0.030 0.000 0.212 100 K C 0.036 176.763 176.600 0.210 0.000 1.050 100 K CA 1.384 57.720 56.287 0.082 0.000 0.929 100 K CB 0.208 32.724 32.500 0.027 0.000 0.714 100 K HN 0.328 nan 8.250 nan 0.000 0.443 101 N N -1.006 117.761 118.700 0.111 0.000 2.432 101 N HA 0.366 5.087 4.740 -0.030 0.000 0.292 101 N C -1.415 174.114 175.510 0.032 0.000 1.193 101 N CA -0.471 52.621 53.050 0.069 0.000 0.878 101 N CB 1.665 40.175 38.487 0.039 0.000 1.252 101 N HN 0.249 nan 8.380 nan 0.000 0.520 102 A N 0.540 123.359 122.820 -0.002 0.000 2.483 102 A HA 0.279 4.581 4.320 -0.030 0.000 0.238 102 A C -0.113 177.475 177.584 0.007 0.000 1.070 102 A CA -0.020 52.009 52.037 -0.014 0.000 0.770 102 A CB -0.353 18.636 19.000 -0.019 0.000 1.008 102 A HN 0.622 nan 8.150 nan 0.000 0.497 103 I N 3.071 123.650 120.570 0.016 0.000 2.315 103 I HA 0.172 4.324 4.170 -0.030 0.000 0.291 103 I C -0.437 175.699 176.117 0.032 0.000 1.006 103 I CA -0.395 60.923 61.300 0.029 0.000 1.265 103 I CB 0.941 38.969 38.000 0.047 0.000 1.387 103 I HN 0.385 nan 8.210 nan 0.000 0.475 104 I N 7.386 127.970 120.570 0.023 0.000 2.315 104 I HA 0.227 4.379 4.170 -0.030 0.000 0.291 104 I C 0.300 176.428 176.117 0.019 0.000 1.006 104 I CA -0.613 60.700 61.300 0.021 0.000 1.265 104 I CB 1.194 39.203 38.000 0.014 0.000 1.387 104 I HN 0.141 nan 8.210 nan 0.000 0.475 105 V N 6.518 126.445 119.914 0.021 0.000 2.614 105 V HA 0.050 4.152 4.120 -0.030 0.000 0.291 105 V C 0.875 176.974 176.094 0.009 0.000 1.049 105 V CA -0.809 61.497 62.300 0.010 0.000 1.038 105 V CB 0.567 32.396 31.823 0.011 0.000 0.980 105 V HN 0.794 nan 8.190 nan 0.000 0.481 106 E N 5.982 126.182 120.200 -0.000 0.000 2.442 106 E HA -0.030 4.302 4.350 -0.030 0.000 0.262 106 E C -2.134 174.478 176.600 0.021 0.000 1.004 106 E CA -1.294 55.110 56.400 0.007 0.000 0.928 106 E CB 0.153 29.852 29.700 -0.001 0.000 0.937 106 E HN 0.335 nan 8.360 nan 0.000 0.446 107 P HA -0.242 nan 4.420 nan 0.000 0.217 107 P C 0.814 178.153 177.300 0.066 0.000 1.158 107 P CA 1.992 65.115 63.100 0.039 0.000 0.887 107 P CB 0.186 31.904 31.700 0.031 0.000 0.792 108 E N 0.094 120.338 120.200 0.073 0.000 2.035 108 E HA -0.200 4.132 4.350 -0.030 0.000 0.204 108 E C 1.405 178.146 176.600 0.235 0.000 1.025 108 E CA 1.548 58.027 56.400 0.131 0.000 0.835 108 E CB -0.881 28.888 29.700 0.115 0.000 0.764 108 E HN 0.329 nan 8.360 nan 0.000 0.457 109 K N 0.584 121.055 120.400 0.118 0.000 2.469 109 K HA 0.127 4.429 4.320 -0.030 0.000 0.201 109 K C 0.223 176.860 176.600 0.063 0.000 1.028 109 K CA -0.242 56.047 56.287 0.002 0.000 1.170 109 K CB 0.222 32.472 32.500 -0.417 0.000 0.874 109 K HN -0.033 nan 8.250 nan 0.000 0.507 110 R N 1.085 121.648 120.500 0.104 0.000 2.442 110 R HA 0.118 4.440 4.340 -0.030 0.000 0.291 110 R C -0.000 176.363 176.300 0.105 0.000 1.069 110 R CA -0.002 56.145 56.100 0.078 0.000 1.022 110 R CB 0.550 30.883 30.300 0.054 0.000 0.976 110 R HN 0.204 nan 8.270 nan 0.000 0.443 111 G N 1.826 110.679 108.800 0.089 0.000 3.016 111 G HA2 0.182 4.124 3.960 -0.030 0.000 0.270 111 G HA3 0.182 4.124 3.960 -0.030 0.000 0.270 111 G C -0.481 174.430 174.900 0.018 0.000 1.352 111 G CA -0.654 44.500 45.100 0.090 0.000 1.060 111 G HN 0.686 nan 8.290 nan 0.000 0.538 112 K N -1.258 119.097 120.400 -0.076 0.000 2.387 112 K HA 0.282 4.584 4.320 -0.030 0.000 0.198 112 K C -0.920 175.453 176.600 -0.379 0.000 1.022 112 K CA -0.167 55.975 56.287 -0.242 0.000 1.128 112 K CB 0.060 32.348 32.500 -0.354 0.000 0.853 112 K HN 0.312 nan 8.250 nan 0.000 0.523 113 Y N 0.458 120.787 120.300 0.049 0.000 2.420 113 Y HA 0.388 4.921 4.550 -0.029 0.000 0.334 113 Y C -0.226 175.722 175.900 0.079 0.000 1.094 113 Y CA -1.230 56.907 58.100 0.061 0.000 1.126 113 Y CB 2.014 40.500 38.460 0.044 0.000 1.217 113 Y HN -0.287 nan 8.280 nan 0.000 0.462 114 V N 3.978 124.069 119.914 0.295 0.000 2.384 114 V HA 0.454 4.556 4.120 -0.030 0.000 0.287 114 V C -0.732 175.536 176.094 0.289 0.000 1.020 114 V CA -0.856 61.589 62.300 0.242 0.000 0.850 114 V CB 1.298 33.247 31.823 0.210 0.000 0.987 114 V HN 0.507 nan 8.190 nan 0.000 0.436 115 V N 3.966 124.033 119.914 0.255 0.000 2.448 115 V HA 0.417 4.519 4.120 -0.030 0.000 0.295 115 V C -0.174 176.134 176.094 0.356 0.000 1.025 115 V CA -0.451 62.022 62.300 0.288 0.000 0.859 115 V CB 1.641 33.607 31.823 0.237 0.000 0.988 115 V HN 0.959 nan 8.190 nan 0.000 0.431 116 C N 6.460 125.973 119.300 0.355 0.000 2.322 116 C HA 0.896 5.337 4.460 -0.030 0.000 0.324 116 C C -0.269 174.949 174.990 0.380 0.000 1.284 116 C CA -0.821 58.368 59.018 0.285 0.000 1.606 116 C CB -0.293 27.637 27.740 0.316 0.000 2.251 116 C HN 0.855 nan 8.230 nan 0.000 0.502 117 F N 0.302 120.342 119.950 0.150 0.000 2.668 117 F HA 0.666 5.176 4.527 -0.028 0.000 0.309 117 F C -1.105 174.699 175.800 0.007 0.000 1.117 117 F CA -1.115 56.974 58.000 0.148 0.000 0.951 117 F CB 1.085 40.165 39.000 0.134 0.000 1.323 117 F HN 0.325 nan 8.300 nan 0.000 0.451 118 D N 3.556 124.126 120.400 0.284 0.000 2.464 118 D HA 0.370 4.992 4.640 -0.030 0.000 0.243 118 D C -1.728 174.754 176.300 0.303 0.000 1.104 118 D CA -2.671 51.426 54.000 0.162 0.000 0.883 118 D CB 1.779 42.734 40.800 0.258 0.000 1.050 118 D HN 0.298 nan 8.370 nan 0.000 0.524 119 P HA -0.102 nan 4.420 nan 0.000 0.217 119 P C 0.211 177.651 177.300 0.233 0.000 1.148 119 P CA 0.481 63.778 63.100 0.328 0.000 0.828 119 P CB 0.755 32.639 31.700 0.306 0.000 0.783 120 L N -0.093 121.245 121.223 0.190 0.000 2.611 120 L HA 0.435 4.757 4.340 -0.030 0.000 0.263 120 L C -1.451 175.508 176.870 0.149 0.000 0.969 120 L CA -0.819 54.130 54.840 0.182 0.000 0.894 120 L CB 1.603 43.745 42.059 0.139 0.000 1.229 120 L HN -0.307 nan 8.230 nan 0.000 0.416 121 D N 3.413 123.902 120.400 0.148 0.000 2.175 121 D HA 0.671 5.292 4.640 -0.030 0.000 0.248 121 D C 0.849 177.197 176.300 0.080 0.000 1.047 121 D CA 0.884 54.946 54.000 0.103 0.000 0.883 121 D CB 1.521 42.366 40.800 0.074 0.000 1.180 121 D HN 0.892 nan 8.370 nan 0.000 0.438 122 G N 2.018 110.857 108.800 0.065 0.000 2.167 122 G HA2 -0.248 3.694 3.960 -0.030 0.000 0.194 122 G HA3 -0.248 3.694 3.960 -0.030 0.000 0.194 122 G C 1.105 176.040 174.900 0.059 0.000 1.027 122 G CA 0.295 45.425 45.100 0.050 0.000 0.717 122 G HN 0.434 nan 8.290 nan 0.000 0.501 123 S N 0.435 116.175 115.700 0.068 0.000 2.387 123 S HA -0.205 4.247 4.470 -0.030 0.000 0.230 123 S C 2.685 177.314 174.600 0.048 0.000 1.035 123 S CA 2.340 60.577 58.200 0.062 0.000 1.014 123 S CB -0.280 62.959 63.200 0.064 0.000 0.836 123 S HN 1.677 nan 8.310 nan 0.000 0.466 124 S N 1.808 117.541 115.700 0.055 0.000 2.469 124 S HA -0.011 4.441 4.470 -0.030 0.000 0.238 124 S C 1.248 175.863 174.600 0.025 0.000 0.998 124 S CA 0.857 59.086 58.200 0.049 0.000 0.957 124 S CB -0.258 62.988 63.200 0.077 0.000 0.764 124 S HN 0.400 nan 8.310 nan 0.000 0.514 125 N N 0.599 119.311 118.700 0.019 0.000 2.236 125 N HA 0.373 5.095 4.740 -0.030 0.000 0.196 125 N C 1.172 176.665 175.510 -0.028 0.000 1.114 125 N CA 0.066 53.114 53.050 -0.003 0.000 0.859 125 N CB -0.006 38.482 38.487 0.001 0.000 0.982 125 N HN 0.461 nan 8.380 nan 0.000 0.493 126 I N 1.044 121.599 120.570 -0.026 0.000 2.113 126 I HA -0.258 3.894 4.170 -0.030 0.000 0.238 126 I C 1.406 177.361 176.117 -0.269 0.000 1.070 126 I CA 1.290 62.555 61.300 -0.057 0.000 1.332 126 I CB -0.119 37.892 38.000 0.017 0.000 1.044 126 I HN -0.042 nan 8.210 nan 0.000 0.402 127 D N 0.577 120.799 120.400 -0.296 0.000 2.263 127 D HA -0.149 4.472 4.640 -0.030 0.000 0.208 127 D C 1.856 177.948 176.300 -0.346 0.000 0.971 127 D CA 1.368 55.091 54.000 -0.462 0.000 0.867 127 D CB -0.297 40.362 40.800 -0.235 0.000 0.929 127 D HN 0.533 nan 8.370 nan 0.000 0.492 128 C N -0.646 118.538 119.300 -0.193 0.000 2.693 128 C HA 0.421 4.862 4.460 -0.030 0.000 0.286 128 C C 1.045 175.981 174.990 -0.091 0.000 1.277 128 C CA -0.684 58.264 59.018 -0.117 0.000 1.705 128 C CB -1.236 26.468 27.740 -0.060 0.000 1.879 128 C HN 0.159 nan 8.230 nan 0.000 0.607 129 L N -0.098 121.053 121.223 -0.122 0.000 4.040 129 L HA -0.151 4.171 4.340 -0.030 0.000 0.410 129 L C 0.418 177.285 176.870 -0.005 0.000 1.187 129 L CA 0.526 55.341 54.840 -0.043 0.000 0.956 129 L CB -2.272 39.780 42.059 -0.011 0.000 2.022 129 L HN 0.474 nan 8.230 nan 0.000 0.897 130 V N -0.646 119.261 119.914 -0.011 0.000 2.834 130 V HA 0.341 4.443 4.120 -0.030 0.000 0.301 130 V C 1.314 177.421 176.094 0.021 0.000 1.066 130 V CA -0.268 62.033 62.300 0.002 0.000 1.052 130 V CB 1.721 33.539 31.823 -0.008 0.000 1.021 130 V HN 0.355 nan 8.190 nan 0.000 0.480 131 S N 4.433 120.145 115.700 0.019 0.000 2.558 131 S HA 0.234 4.686 4.470 -0.030 0.000 0.293 131 S C -0.084 174.540 174.600 0.040 0.000 1.292 131 S CA 0.165 58.386 58.200 0.034 0.000 1.063 131 S CB -0.304 62.894 63.200 -0.002 0.000 0.831 131 S HN 0.577 nan 8.310 nan 0.000 0.499 132 I N -1.111 119.523 120.570 0.106 0.000 3.343 132 I HA 1.046 5.198 4.170 -0.030 0.000 0.315 132 I C 0.247 176.466 176.117 0.171 0.000 1.153 132 I CA -1.230 60.149 61.300 0.132 0.000 0.952 132 I CB 1.991 40.097 38.000 0.176 0.000 1.287 132 I HN 0.675 nan 8.210 nan 0.000 0.472 133 G N 0.262 109.163 108.800 0.168 0.000 2.561 133 G HA2 0.624 4.566 3.960 -0.030 0.000 0.310 133 G HA3 0.624 4.566 3.960 -0.030 0.000 0.310 133 G C -1.706 173.308 174.900 0.190 0.000 1.292 133 G CA -0.472 44.644 45.100 0.025 0.000 0.811 133 G HN 0.689 nan 8.290 nan 0.000 0.482 134 T N 0.412 115.039 114.554 0.121 0.000 2.886 134 T HA 0.655 4.987 4.350 -0.030 0.000 0.292 134 T C -0.651 174.197 174.700 0.246 0.000 1.012 134 T CA -0.159 62.086 62.100 0.241 0.000 0.982 134 T CB 1.426 70.474 68.868 0.300 0.000 1.018 134 T HN 0.475 nan 8.240 nan 0.000 0.451 135 I N 3.640 124.374 120.570 0.274 0.000 2.569 135 I HA 0.718 4.870 4.170 -0.030 0.000 0.296 135 I C -1.019 175.300 176.117 0.335 0.000 1.028 135 I CA -1.178 60.252 61.300 0.216 0.000 1.082 135 I CB 1.667 39.752 38.000 0.142 0.000 1.264 135 I HN 0.664 nan 8.210 nan 0.000 0.429 136 F N 2.454 122.497 119.950 0.156 0.000 2.613 136 F HA 0.940 5.448 4.527 -0.031 0.000 0.310 136 F C -0.414 175.418 175.800 0.054 0.000 1.085 136 F CA -0.953 57.132 58.000 0.141 0.000 0.945 136 F CB 1.650 40.689 39.000 0.065 0.000 1.298 136 F HN 0.422 nan 8.300 nan 0.000 0.455 137 G N 2.420 111.346 108.800 0.209 0.000 2.687 137 G HA2 0.676 4.618 3.960 -0.030 0.000 0.301 137 G HA3 0.676 4.618 3.960 -0.030 0.000 0.301 137 G C -1.829 173.042 174.900 -0.048 0.000 1.416 137 G CA -0.934 44.136 45.100 -0.051 0.000 1.005 137 G HN 0.795 nan 8.290 nan 0.000 0.509 138 I N 1.677 122.108 120.570 -0.232 0.000 2.389 138 I HA 0.397 4.548 4.170 -0.030 0.000 0.288 138 I C -1.004 174.939 176.117 -0.290 0.000 0.999 138 I CA -0.783 60.429 61.300 -0.147 0.000 1.129 138 I CB 1.667 39.601 38.000 -0.110 0.000 1.288 138 I HN 0.361 nan 8.210 nan 0.000 0.444 139 Y N 4.270 124.645 120.300 0.126 0.000 2.549 139 Y HA 0.552 5.085 4.550 -0.030 0.000 0.339 139 Y C 0.159 176.196 175.900 0.229 0.000 1.053 139 Y CA -0.860 57.316 58.100 0.126 0.000 1.105 139 Y CB 1.613 40.115 38.460 0.071 0.000 1.258 139 Y HN 0.425 nan 8.280 nan 0.000 0.478 140 R N 2.179 122.874 120.500 0.325 0.000 2.265 140 R HA 0.255 4.577 4.340 -0.030 0.000 0.319 140 R C -0.490 175.839 176.300 0.048 0.000 1.006 140 R CA -0.827 55.338 56.100 0.108 0.000 0.880 140 R CB 0.714 31.059 30.300 0.075 0.000 1.077 140 R HN 0.669 nan 8.270 nan 0.000 0.454 141 K N 3.542 123.920 120.400 -0.037 0.000 2.453 141 K HA -0.084 4.218 4.320 -0.030 0.000 0.280 141 K C 0.690 177.274 176.600 -0.028 0.000 1.045 141 K CA 0.186 56.458 56.287 -0.025 0.000 1.059 141 K CB 0.471 32.942 32.500 -0.048 0.000 0.901 141 K HN 0.700 nan 8.250 nan 0.000 0.475 142 N N 1.868 120.559 118.700 -0.015 0.000 2.439 142 N HA -0.060 4.662 4.740 -0.030 0.000 0.176 142 N C -0.058 175.441 175.510 -0.019 0.000 1.029 142 N CA -0.002 53.040 53.050 -0.014 0.000 0.886 142 N CB -0.096 38.386 38.487 -0.010 0.000 1.057 142 N HN 0.217 nan 8.380 nan 0.000 0.437 143 S N 0.144 115.831 115.700 -0.022 0.000 2.587 143 S HA 0.137 4.589 4.470 -0.030 0.000 0.260 143 S C 0.836 175.424 174.600 -0.019 0.000 1.353 143 S CA 0.221 58.409 58.200 -0.020 0.000 0.995 143 S CB 0.888 64.076 63.200 -0.021 0.000 0.912 143 S HN 0.405 nan 8.310 nan 0.000 0.568 144 T N 0.397 114.942 114.554 -0.015 0.000 2.971 144 T HA 0.112 4.444 4.350 -0.030 0.000 0.252 144 T C 0.218 174.911 174.700 -0.012 0.000 1.022 144 T CA -0.171 61.921 62.100 -0.014 0.000 0.980 144 T CB 0.048 68.909 68.868 -0.011 0.000 1.044 144 T HN 0.487 nan 8.240 nan 0.000 0.501 145 D N 2.029 122.422 120.400 -0.011 0.000 2.393 145 D HA 0.126 4.748 4.640 -0.030 0.000 0.246 145 D C 0.488 176.783 176.300 -0.008 0.000 1.275 145 D CA -0.083 53.911 54.000 -0.009 0.000 0.979 145 D CB 0.650 41.444 40.800 -0.009 0.000 1.101 145 D HN 0.088 nan 8.370 nan 0.000 0.505 146 E N 1.077 121.274 120.200 -0.005 0.000 2.408 146 E HA 0.121 4.452 4.350 -0.030 0.000 0.259 146 E C -1.928 174.670 176.600 -0.003 0.000 1.110 146 E CA -1.241 55.157 56.400 -0.003 0.000 0.929 146 E CB -0.144 29.556 29.700 -0.000 0.000 0.971 146 E HN 0.220 nan 8.360 nan 0.000 0.438 147 P HA -0.032 nan 4.420 nan 0.000 0.264 147 P C -0.536 176.764 177.300 0.001 0.000 1.193 147 P CA 0.264 63.365 63.100 0.002 0.000 0.763 147 P CB 0.657 32.362 31.700 0.009 0.000 0.810 148 S N 0.547 116.245 115.700 -0.002 0.000 2.688 148 S HA 0.213 4.665 4.470 -0.030 0.000 0.275 148 S C 0.979 175.573 174.600 -0.011 0.000 1.175 148 S CA -0.721 57.476 58.200 -0.005 0.000 0.818 148 S CB 1.377 64.572 63.200 -0.008 0.000 1.157 148 S HN 0.381 nan 8.310 nan 0.000 0.482 149 E N 0.714 120.905 120.200 -0.014 0.000 2.118 149 E HA -0.149 4.182 4.350 -0.030 0.000 0.195 149 E C 1.487 178.064 176.600 -0.039 0.000 0.992 149 E CA 1.393 57.778 56.400 -0.026 0.000 0.804 149 E CB -0.220 29.465 29.700 -0.026 0.000 0.741 149 E HN 0.595 nan 8.360 nan 0.000 0.458 150 K N 0.429 120.807 120.400 -0.035 0.000 2.218 150 K HA -0.168 4.134 4.320 -0.030 0.000 0.205 150 K C 1.457 178.021 176.600 -0.060 0.000 1.046 150 K CA 1.288 57.548 56.287 -0.045 0.000 0.933 150 K CB -0.004 32.475 32.500 -0.035 0.000 0.728 150 K HN 0.200 nan 8.250 nan 0.000 0.454 151 D N 0.293 120.664 120.400 -0.048 0.000 2.350 151 D HA -0.084 4.538 4.640 -0.030 0.000 0.216 151 D C 1.361 177.608 176.300 -0.088 0.000 0.968 151 D CA 0.737 54.705 54.000 -0.053 0.000 0.894 151 D CB 0.245 41.032 40.800 -0.022 0.000 0.909 151 D HN 0.246 nan 8.370 nan 0.000 0.520 152 A N 0.072 122.838 122.820 -0.091 0.000 2.267 152 A HA 0.153 4.455 4.320 -0.030 0.000 0.213 152 A C 1.350 178.811 177.584 -0.204 0.000 1.192 152 A CA -0.197 51.766 52.037 -0.124 0.000 0.851 152 A CB 0.039 19.011 19.000 -0.046 0.000 0.881 152 A HN 0.112 nan 8.150 nan 0.000 0.494 153 L N 1.445 122.568 121.223 -0.167 0.000 2.583 153 L HA 0.188 4.510 4.340 -0.030 0.000 0.239 153 L C -0.196 176.558 176.870 -0.195 0.000 1.347 153 L CA 0.003 54.748 54.840 -0.157 0.000 1.246 153 L CB -0.434 41.565 42.059 -0.099 0.000 1.496 153 L HN 0.428 nan 8.230 nan 0.000 0.413 154 Q N 1.688 121.288 119.800 -0.335 0.000 2.348 154 Q HA 0.489 4.811 4.340 -0.030 0.000 0.271 154 Q C -2.357 173.481 176.000 -0.271 0.000 1.067 154 Q CA -2.040 53.560 55.803 -0.338 0.000 0.839 154 Q CB 2.373 30.792 28.738 -0.531 0.000 1.354 154 Q HN 0.075 nan 8.270 nan 0.000 0.447 155 P HA -0.020 nan 4.420 nan 0.000 0.275 155 P C 0.326 177.707 177.300 0.135 0.000 1.228 155 P CA 0.114 63.217 63.100 0.004 0.000 0.786 155 P CB 0.898 32.610 31.700 0.019 0.000 0.927 156 G N 3.880 112.787 108.800 0.179 0.000 2.507 156 G HA2 -0.306 3.635 3.960 -0.030 0.000 0.221 156 G HA3 -0.306 3.635 3.960 -0.030 0.000 0.221 156 G C 1.455 176.502 174.900 0.246 0.000 1.119 156 G CA 0.533 45.790 45.100 0.262 0.000 0.751 156 G HN 0.697 nan 8.290 nan 0.000 0.574 157 R N 0.038 120.653 120.500 0.192 0.000 2.249 157 R HA -0.017 4.305 4.340 -0.030 0.000 0.230 157 R C 1.276 177.693 176.300 0.194 0.000 1.121 157 R CA 1.407 57.616 56.100 0.182 0.000 0.997 157 R CB -0.425 29.946 30.300 0.120 0.000 0.867 157 R HN 0.179 nan 8.270 nan 0.000 0.465 158 N N 0.688 119.532 118.700 0.240 0.000 2.398 158 N HA 0.139 4.861 4.740 -0.030 0.000 0.188 158 N C 0.005 175.668 175.510 0.255 0.000 1.122 158 N CA 0.137 53.341 53.050 0.257 0.000 0.866 158 N CB 0.127 38.764 38.487 0.249 0.000 0.970 158 N HN 0.166 nan 8.380 nan 0.000 0.462 159 L N 0.831 122.080 121.223 0.043 0.000 2.485 159 L HA -0.010 4.312 4.340 -0.030 0.000 0.275 159 L C 1.631 178.309 176.870 -0.320 0.000 1.207 159 L CA -0.217 54.334 54.840 -0.483 0.000 0.855 159 L CB 0.790 42.297 42.059 -0.921 0.000 1.114 159 L HN 0.024 nan 8.230 nan 0.000 0.485 160 V N -0.122 119.615 119.914 -0.295 0.000 3.431 160 V HA 0.566 4.668 4.120 -0.030 0.000 0.253 160 V C 0.528 176.536 176.094 -0.144 0.000 1.184 160 V CA 0.653 62.897 62.300 -0.093 0.000 1.104 160 V CB 0.282 32.130 31.823 0.042 0.000 0.799 160 V HN 0.746 nan 8.190 nan 0.000 0.462 161 A N -0.562 122.063 122.820 -0.326 0.000 2.594 161 A HA 0.962 5.264 4.320 -0.030 0.000 0.296 161 A C -0.736 176.667 177.584 -0.302 0.000 1.061 161 A CA 0.040 51.960 52.037 -0.195 0.000 0.689 161 A CB 1.301 20.271 19.000 -0.050 0.000 1.280 161 A HN 1.827 nan 8.150 nan 0.000 0.406 162 A N -0.044 122.671 122.820 -0.176 0.000 2.608 162 A HA 1.047 5.349 4.320 -0.030 0.000 0.292 162 A C -0.069 177.255 177.584 -0.433 0.000 1.066 162 A CA 0.192 52.039 52.037 -0.317 0.000 0.676 162 A CB 1.020 19.830 19.000 -0.318 0.000 1.277 162 A HN 2.799 nan 8.150 nan 0.000 0.413 163 G N -1.008 107.160 108.800 -1.054 0.000 2.335 163 G HA2 0.705 4.647 3.960 -0.030 0.000 0.291 163 G HA3 0.705 4.647 3.960 -0.030 0.000 0.291 163 G C -1.484 172.847 174.900 -0.948 0.000 1.261 163 G CA 0.482 45.036 45.100 -0.911 0.000 0.871 163 G HN 2.307 nan 8.290 nan 0.000 0.491 164 Y N -2.637 117.409 120.300 -0.424 0.000 2.677 164 Y HA 0.839 5.370 4.550 -0.032 0.000 0.334 164 Y C -0.411 175.464 175.900 -0.042 0.000 1.196 164 Y CA -1.363 56.637 58.100 -0.166 0.000 1.059 164 Y CB 1.099 39.456 38.460 -0.171 0.000 1.315 164 Y HN 1.475 nan 8.280 nan 0.000 0.455 165 A N 2.166 125.064 122.820 0.129 0.000 2.303 165 A HA 0.726 5.028 4.320 -0.030 0.000 0.320 165 A C -1.946 175.427 177.584 -0.352 0.000 1.192 165 A CA -0.681 51.278 52.037 -0.130 0.000 0.821 165 A CB 1.202 20.106 19.000 -0.160 0.000 1.188 165 A HN 0.918 nan 8.150 nan 0.000 0.492 166 L N 2.791 123.813 121.223 -0.336 0.000 2.305 166 L HA 0.648 4.970 4.340 -0.030 0.000 0.284 166 L C -1.647 174.978 176.870 -0.410 0.000 1.013 166 L CA -0.354 54.273 54.840 -0.355 0.000 0.819 166 L CB 0.804 42.735 42.059 -0.214 0.000 1.227 166 L HN 0.563 nan 8.230 nan 0.000 0.417 167 Y N 5.392 125.716 120.300 0.040 0.000 2.907 167 Y HA 0.651 5.182 4.550 -0.032 0.000 0.332 167 Y C 0.892 176.802 175.900 0.017 0.000 1.211 167 Y CA -0.265 57.858 58.100 0.037 0.000 1.387 167 Y CB 0.446 38.935 38.460 0.049 0.000 1.396 167 Y HN 0.725 nan 8.280 nan 0.000 0.519 168 G N 0.344 109.188 108.800 0.073 0.000 3.134 168 G HA2 0.162 4.104 3.960 -0.030 0.000 0.158 168 G HA3 0.162 4.104 3.960 -0.030 0.000 0.158 168 G C 1.073 176.004 174.900 0.051 0.000 1.334 168 G CA 0.009 45.135 45.100 0.044 0.000 1.001 168 G HN 0.384 nan 8.290 nan 0.000 0.600 169 S N -0.533 115.188 115.700 0.034 0.000 2.399 169 S HA 0.318 4.770 4.470 -0.030 0.000 0.231 169 S C 1.009 175.631 174.600 0.036 0.000 1.022 169 S CA 1.251 59.472 58.200 0.035 0.000 0.983 169 S CB -0.310 62.909 63.200 0.031 0.000 0.803 169 S HN 1.309 nan 8.310 nan 0.000 0.480 170 A N 0.213 123.053 122.820 0.033 0.000 2.527 170 A HA 0.703 5.005 4.320 -0.030 0.000 0.293 170 A C -0.523 177.087 177.584 0.043 0.000 1.117 170 A CA -0.716 51.340 52.037 0.033 0.000 0.723 170 A CB 1.219 20.233 19.000 0.023 0.000 1.313 170 A HN 0.145 nan 8.150 nan 0.000 0.411 171 T N 1.525 116.116 114.554 0.063 0.000 2.744 171 T HA 0.540 4.872 4.350 -0.030 0.000 0.291 171 T C -0.413 174.349 174.700 0.103 0.000 0.957 171 T CA 0.227 62.390 62.100 0.105 0.000 1.002 171 T CB 0.387 69.378 68.868 0.204 0.000 0.919 171 T HN 0.581 nan 8.240 nan 0.000 0.468 172 M N 4.546 124.170 119.600 0.040 0.000 2.465 172 M HA 0.576 5.038 4.480 -0.030 0.000 0.316 172 M C -1.741 174.570 176.300 0.018 0.000 1.121 172 M CA -1.064 54.263 55.300 0.045 0.000 0.934 172 M CB 1.577 34.105 32.600 -0.119 0.000 1.692 172 M HN 0.368 nan 8.290 nan 0.000 0.444 173 L N 5.920 127.187 121.223 0.073 0.000 2.305 173 L HA 0.660 4.982 4.340 -0.030 0.000 0.284 173 L C -1.728 175.095 176.870 -0.079 0.000 1.013 173 L CA -0.582 54.200 54.840 -0.097 0.000 0.819 173 L CB 1.441 43.269 42.059 -0.386 0.000 1.227 173 L HN 0.588 nan 8.230 nan 0.000 0.417 174 V N 6.510 126.224 119.914 -0.334 0.000 2.370 174 V HA 0.411 4.513 4.120 -0.030 0.000 0.283 174 V C -0.278 175.647 176.094 -0.281 0.000 1.023 174 V CA -0.635 61.425 62.300 -0.400 0.000 0.857 174 V CB 1.896 33.167 31.823 -0.920 0.000 0.985 174 V HN 0.618 nan 8.190 nan 0.000 0.443 175 L N 5.389 126.586 121.223 -0.043 0.000 2.356 175 L HA 0.925 5.247 4.340 -0.030 0.000 0.277 175 L C -0.037 176.876 176.870 0.071 0.000 0.996 175 L CA -0.203 54.669 54.840 0.053 0.000 0.822 175 L CB 1.490 43.636 42.059 0.146 0.000 1.256 175 L HN 0.701 nan 8.230 nan 0.000 0.413 176 A N 6.424 129.300 122.820 0.094 0.000 2.342 176 A HA 0.932 5.233 4.320 -0.030 0.000 0.323 176 A C -0.679 177.104 177.584 0.332 0.000 1.125 176 A CA -0.550 51.585 52.037 0.164 0.000 0.785 176 A CB 1.066 20.152 19.000 0.143 0.000 1.221 176 A HN 0.805 nan 8.150 nan 0.000 0.463 177 M N 1.334 121.098 119.600 0.273 0.000 2.948 177 M HA 0.266 4.728 4.480 -0.030 0.000 0.278 177 M C 0.997 177.422 176.300 0.209 0.000 1.293 177 M CA -0.659 54.820 55.300 0.299 0.000 0.777 177 M CB 1.574 34.294 32.600 0.199 0.000 1.713 177 M HN 0.431 nan 8.290 nan 0.000 0.444 178 V N 1.219 121.249 119.914 0.192 0.000 2.380 178 V HA -0.280 3.822 4.120 -0.030 0.000 0.251 178 V C 1.353 177.482 176.094 0.059 0.000 1.063 178 V CA 2.656 65.024 62.300 0.113 0.000 1.055 178 V CB -0.618 31.268 31.823 0.104 0.000 0.657 178 V HN 0.799 nan 8.190 nan 0.000 0.455 179 N N -0.686 118.059 118.700 0.075 0.000 2.459 179 N HA 0.265 4.987 4.740 -0.030 0.000 0.181 179 N C 0.624 176.170 175.510 0.061 0.000 1.046 179 N CA 0.534 53.622 53.050 0.064 0.000 0.904 179 N CB 0.208 38.739 38.487 0.074 0.000 0.964 179 N HN 0.670 nan 8.380 nan 0.000 0.444 180 G N -0.502 108.334 108.800 0.059 0.000 2.357 180 G HA2 0.045 3.987 3.960 -0.030 0.000 0.289 180 G HA3 0.045 3.987 3.960 -0.030 0.000 0.289 180 G C -1.771 173.154 174.900 0.040 0.000 1.302 180 G CA -0.951 44.166 45.100 0.029 0.000 0.936 180 G HN -0.083 nan 8.290 nan 0.000 0.513 181 V N 1.718 121.632 119.914 -0.000 0.000 2.435 181 V HA 0.663 4.765 4.120 -0.030 0.000 0.290 181 V C -0.401 175.652 176.094 -0.069 0.000 1.030 181 V CA -0.967 61.320 62.300 -0.022 0.000 0.881 181 V CB 1.589 33.385 31.823 -0.046 0.000 0.983 181 V HN 0.665 nan 8.190 nan 0.000 0.445 182 N N 2.095 120.724 118.700 -0.119 0.000 2.225 182 N HA 0.513 5.235 4.740 -0.030 0.000 0.298 182 N C -1.427 173.839 175.510 -0.408 0.000 1.076 182 N CA -0.352 52.488 53.050 -0.349 0.000 0.792 182 N CB 2.257 40.377 38.487 -0.613 0.000 1.498 182 N HN 0.559 nan 8.380 nan 0.000 0.474 183 C N 1.885 120.856 119.300 -0.548 0.000 2.351 183 C HA 0.636 5.078 4.460 -0.030 0.000 0.326 183 C C -0.596 174.040 174.990 -0.591 0.000 1.272 183 C CA -0.714 58.082 59.018 -0.370 0.000 1.650 183 C CB -1.112 26.538 27.740 -0.149 0.000 2.257 183 C HN 0.539 nan 8.230 nan 0.000 0.505 184 F N 2.712 122.612 119.950 -0.084 0.000 2.507 184 F HA 0.608 5.115 4.527 -0.034 0.000 0.325 184 F C 0.159 176.041 175.800 0.138 0.000 1.116 184 F CA -0.822 57.187 58.000 0.014 0.000 0.930 184 F CB 1.215 40.229 39.000 0.022 0.000 1.146 184 F HN 0.432 nan 8.300 nan 0.000 0.447 185 M N 4.301 124.056 119.600 0.258 0.000 2.300 185 M HA 0.520 4.982 4.480 -0.030 0.000 0.348 185 M C -1.333 175.016 176.300 0.081 0.000 1.151 185 M CA -1.206 54.196 55.300 0.169 0.000 1.046 185 M CB 1.358 33.996 32.600 0.064 0.000 1.647 185 M HN 0.651 nan 8.290 nan 0.000 0.451 186 L N 4.971 126.137 121.223 -0.094 0.000 2.360 186 L HA 0.266 4.587 4.340 -0.030 0.000 0.276 186 L C -0.678 176.047 176.870 -0.241 0.000 1.121 186 L CA 0.485 55.025 54.840 -0.499 0.000 0.845 186 L CB 0.493 42.121 42.059 -0.719 0.000 1.143 186 L HN 0.608 nan 8.230 nan 0.000 0.452 187 D N 6.996 127.265 120.400 -0.217 0.000 2.380 187 D HA 0.279 4.901 4.640 -0.030 0.000 0.230 187 D C -1.896 174.325 176.300 -0.132 0.000 1.154 187 D CA -2.155 51.774 54.000 -0.119 0.000 0.859 187 D CB 1.711 42.466 40.800 -0.074 0.000 1.045 187 D HN 0.382 nan 8.370 nan 0.000 0.495 188 P HA -0.130 nan 4.420 nan 0.000 0.217 188 P C 0.961 178.220 177.300 -0.069 0.000 1.148 188 P CA 1.229 64.275 63.100 -0.089 0.000 0.828 188 P CB 0.308 31.971 31.700 -0.061 0.000 0.783 189 A N 0.074 122.860 122.820 -0.056 0.000 1.873 189 A HA -0.150 4.152 4.320 -0.030 0.000 0.215 189 A C 2.019 179.578 177.584 -0.042 0.000 1.186 189 A CA 1.876 53.888 52.037 -0.041 0.000 0.616 189 A CB -1.439 17.542 19.000 -0.031 0.000 0.823 189 A HN 0.353 nan 8.150 nan 0.000 0.442 190 I N -4.510 116.032 120.570 -0.047 0.000 3.956 190 I HA 0.469 4.621 4.170 -0.030 0.000 0.333 190 I C 1.111 177.196 176.117 -0.054 0.000 1.302 190 I CA 0.448 61.724 61.300 -0.040 0.000 1.122 190 I CB -0.190 37.793 38.000 -0.027 0.000 1.013 190 I HN 0.373 nan 8.210 nan 0.000 0.405 191 G N 2.096 110.845 108.800 -0.087 0.000 2.314 191 G HA2 -0.205 3.737 3.960 -0.030 0.000 0.292 191 G HA3 -0.205 3.737 3.960 -0.030 0.000 0.292 191 G C -0.368 174.462 174.900 -0.116 0.000 1.059 191 G CA 0.141 45.172 45.100 -0.114 0.000 0.982 191 G HN 0.568 nan 8.290 nan 0.000 0.505 192 E N -1.105 119.006 120.200 -0.147 0.000 2.314 192 E HA 0.532 4.864 4.350 -0.030 0.000 0.272 192 E C -0.543 175.969 176.600 -0.146 0.000 0.884 192 E CA -0.859 55.496 56.400 -0.075 0.000 0.753 192 E CB 1.304 31.003 29.700 -0.001 0.000 1.213 192 E HN 0.091 nan 8.360 nan 0.000 0.432 193 F N 1.792 121.750 119.950 0.013 0.000 2.410 193 F HA 0.373 4.896 4.527 -0.008 0.000 0.348 193 F C 0.697 176.570 175.800 0.122 0.000 1.106 193 F CA -0.239 57.792 58.000 0.053 0.000 1.163 193 F CB 0.618 39.617 39.000 -0.002 0.000 1.129 193 F HN 0.191 nan 8.300 nan 0.000 0.516 194 I N 4.653 125.392 120.570 0.283 0.000 2.433 194 I HA 0.209 4.360 4.170 -0.030 0.000 0.292 194 I C -0.685 175.559 176.117 0.211 0.000 1.001 194 I CA -1.214 60.223 61.300 0.229 0.000 1.119 194 I CB 1.761 39.822 38.000 0.101 0.000 1.289 194 I HN 0.339 nan 8.210 nan 0.000 0.438 195 L N 8.203 129.523 121.223 0.163 0.000 2.534 195 L HA 0.052 4.373 4.340 -0.030 0.000 0.271 195 L C 0.700 177.467 176.870 -0.172 0.000 1.178 195 L CA 0.696 55.396 54.840 -0.233 0.000 0.907 195 L CB 0.860 42.783 42.059 -0.227 0.000 1.164 195 L HN 0.583 nan 8.230 nan 0.000 0.482 196 V N -0.315 119.458 119.914 -0.236 0.000 3.485 196 V HA 0.512 4.614 4.120 -0.030 0.000 0.280 196 V C -0.190 175.819 176.094 -0.143 0.000 1.495 196 V CA 0.033 62.256 62.300 -0.128 0.000 1.018 196 V CB 0.340 32.126 31.823 -0.063 0.000 0.818 196 V HN 0.747 nan 8.190 nan 0.000 0.436 197 D N 1.681 121.941 120.400 -0.233 0.000 2.616 197 D HA 0.366 4.988 4.640 -0.030 0.000 0.238 197 D C -1.019 175.129 176.300 -0.253 0.000 1.354 197 D CA -0.160 53.730 54.000 -0.185 0.000 0.970 197 D CB 2.753 43.474 40.800 -0.132 0.000 1.369 197 D HN 0.323 nan 8.370 nan 0.000 0.585 198 R N 1.607 122.002 120.500 -0.175 0.000 2.540 198 R HA 0.203 4.525 4.340 -0.030 0.000 0.287 198 R C -0.345 175.905 176.300 -0.083 0.000 0.980 198 R CA -0.189 55.820 56.100 -0.152 0.000 0.966 198 R CB 0.811 31.065 30.300 -0.077 0.000 1.106 198 R HN 0.231 nan 8.270 nan 0.000 0.480 199 D N 2.111 122.478 120.400 -0.055 0.000 2.755 199 D HA -0.144 4.478 4.640 -0.030 0.000 0.227 199 D C -0.847 175.431 176.300 -0.037 0.000 1.211 199 D CA 0.580 54.567 54.000 -0.022 0.000 0.663 199 D CB -0.477 40.326 40.800 0.005 0.000 0.983 199 D HN 0.241 nan 8.370 nan 0.000 0.407 200 V N 2.308 122.188 119.914 -0.057 0.000 2.655 200 V HA 0.096 4.198 4.120 -0.030 0.000 0.300 200 V C 0.960 177.031 176.094 -0.038 0.000 1.044 200 V CA 0.398 62.667 62.300 -0.052 0.000 1.095 200 V CB 1.232 33.017 31.823 -0.064 0.000 0.952 200 V HN 0.132 nan 8.190 nan 0.000 0.485 201 K N 4.552 124.934 120.400 -0.029 0.000 2.378 201 K HA 0.546 4.848 4.320 -0.030 0.000 0.252 201 K C -0.540 176.051 176.600 -0.016 0.000 0.931 201 K CA -0.679 55.595 56.287 -0.022 0.000 0.794 201 K CB 2.941 35.431 32.500 -0.016 0.000 1.181 201 K HN 0.630 nan 8.250 nan 0.000 0.425 202 I N 1.646 122.210 120.570 -0.011 0.000 2.662 202 I HA 0.124 4.276 4.170 -0.030 0.000 0.291 202 I C 0.164 176.286 176.117 0.008 0.000 1.046 202 I CA -0.418 60.882 61.300 -0.001 0.000 1.361 202 I CB 0.770 38.773 38.000 0.005 0.000 1.429 202 I HN 0.368 nan 8.210 nan 0.000 0.558 203 K N 5.480 125.890 120.400 0.017 0.000 2.414 203 K HA 0.047 4.349 4.320 -0.030 0.000 0.272 203 K C 0.773 177.388 176.600 0.026 0.000 0.993 203 K CA -0.517 55.781 56.287 0.017 0.000 0.964 203 K CB 0.584 33.094 32.500 0.017 0.000 0.925 203 K HN 0.463 nan 8.250 nan 0.000 0.487 204 K N 1.749 122.163 120.400 0.023 0.000 2.097 204 K HA -0.110 4.192 4.320 -0.030 0.000 0.206 204 K C 0.461 177.091 176.600 0.049 0.000 1.049 204 K CA 1.361 57.666 56.287 0.031 0.000 0.933 204 K CB 0.036 32.551 32.500 0.025 0.000 0.717 204 K HN 0.447 nan 8.250 nan 0.000 0.442 205 K N -0.253 120.176 120.400 0.049 0.000 2.513 205 K HA 0.363 4.665 4.320 -0.030 0.000 0.251 205 K C -0.478 176.145 176.600 0.039 0.000 0.939 205 K CA -0.431 55.900 56.287 0.074 0.000 0.793 205 K CB 1.913 34.462 32.500 0.082 0.000 1.241 205 K HN 0.057 nan 8.250 nan 0.000 0.431 206 G N 0.084 108.915 108.800 0.052 0.000 2.795 206 G HA2 0.371 4.313 3.960 -0.030 0.000 0.267 206 G HA3 0.371 4.313 3.960 -0.030 0.000 0.267 206 G C -0.236 174.463 174.900 -0.336 0.000 1.362 206 G CA -0.511 44.560 45.100 -0.049 0.000 1.048 206 G HN 0.594 nan 8.290 nan 0.000 0.547 207 S N -1.367 114.057 115.700 -0.460 0.000 3.073 207 S HA 0.455 4.907 4.470 -0.030 0.000 0.252 207 S C -0.182 174.105 174.600 -0.523 0.000 0.953 207 S CA -0.338 57.277 58.200 -0.974 0.000 1.105 207 S CB -0.339 62.548 63.200 -0.522 0.000 1.070 207 S HN 0.374 nan 8.310 nan 0.000 0.574 208 I N 2.496 123.003 120.570 -0.106 0.000 2.619 208 I HA 0.509 4.661 4.170 -0.030 0.000 0.292 208 I C -1.297 175.071 176.117 0.419 0.000 1.100 208 I CA -1.249 60.158 61.300 0.179 0.000 1.043 208 I CB 2.175 40.247 38.000 0.120 0.000 1.239 208 I HN 0.397 nan 8.210 nan 0.000 0.420 209 Y N 3.415 123.896 120.300 0.302 0.000 2.393 209 Y HA 0.762 5.295 4.550 -0.029 0.000 0.341 209 Y C -0.534 175.496 175.900 0.217 0.000 0.988 209 Y CA -1.312 56.950 58.100 0.270 0.000 1.078 209 Y CB 1.755 40.336 38.460 0.202 0.000 1.203 209 Y HN 0.408 nan 8.280 nan 0.000 0.453 210 S N 6.175 122.003 115.700 0.214 0.000 2.640 210 S HA 0.768 5.220 4.470 -0.030 0.000 0.320 210 S C -1.284 173.412 174.600 0.160 0.000 1.097 210 S CA -0.539 57.795 58.200 0.224 0.000 1.092 210 S CB -0.003 63.472 63.200 0.458 0.000 0.988 210 S HN 0.842 nan 8.310 nan 0.000 0.470 211 I N 3.876 124.426 120.570 -0.034 0.000 2.882 211 I HA 0.375 4.527 4.170 -0.030 0.000 0.298 211 I C -1.500 174.108 176.117 -0.848 0.000 1.462 211 I CA -0.723 60.347 61.300 -0.384 0.000 1.000 211 I CB 1.868 39.756 38.000 -0.188 0.000 1.340 211 I HN 0.566 nan 8.210 nan 0.000 0.462 212 N N 4.978 123.051 118.700 -1.045 0.000 2.415 212 N HA 0.138 4.860 4.740 -0.030 0.000 0.250 212 N C 0.229 175.681 175.510 -0.097 0.000 1.127 212 N CA 0.268 52.877 53.050 -0.736 0.000 0.945 212 N CB 0.661 38.922 38.487 -0.378 0.000 1.196 212 N HN 0.581 nan 8.380 nan 0.000 0.499 213 E N 1.574 121.737 120.200 -0.061 0.000 2.511 213 E HA -0.021 4.311 4.350 -0.030 0.000 0.196 213 E C 1.340 177.889 176.600 -0.085 0.000 1.066 213 E CA 0.054 56.517 56.400 0.106 0.000 0.871 213 E CB 0.179 29.953 29.700 0.123 0.000 0.863 213 E HN 0.707 nan 8.360 nan 0.000 0.520 214 G N 0.228 108.889 108.800 -0.231 0.000 2.509 214 G HA2 -0.211 3.730 3.960 -0.030 0.000 0.218 214 G HA3 -0.211 3.730 3.960 -0.030 0.000 0.218 214 G C 0.764 175.350 174.900 -0.524 0.000 1.124 214 G CA 0.281 45.162 45.100 -0.365 0.000 0.776 214 G HN 0.258 nan 8.290 nan 0.000 0.547 215 Y N 0.514 120.562 120.300 -0.421 0.000 2.493 215 Y HA 0.459 4.990 4.550 -0.031 0.000 0.275 215 Y C 2.445 177.570 175.900 -1.291 0.000 1.183 215 Y CA -0.616 57.056 58.100 -0.714 0.000 1.258 215 Y CB -0.032 38.029 38.460 -0.666 0.000 1.108 215 Y HN 0.203 nan 8.280 nan 0.000 0.521 216 A N 0.761 123.097 122.820 -0.807 0.000 1.958 216 A HA -0.295 4.006 4.320 -0.030 0.000 0.221 216 A C 2.337 179.727 177.584 -0.323 0.000 1.178 216 A CA 2.001 53.727 52.037 -0.518 0.000 0.642 216 A CB -0.401 18.530 19.000 -0.115 0.000 0.816 216 A HN 0.387 nan 8.150 nan 0.000 0.453 217 K N -0.834 119.417 120.400 -0.249 0.000 2.439 217 K HA -0.102 4.199 4.320 -0.030 0.000 0.197 217 K C 0.673 177.212 176.600 -0.102 0.000 1.041 217 K CA 1.214 57.426 56.287 -0.125 0.000 0.970 217 K CB 0.043 32.488 32.500 -0.091 0.000 0.773 217 K HN 0.457 nan 8.250 nan 0.000 0.479 218 E N -0.305 119.786 120.200 -0.182 0.000 2.489 218 E HA 0.068 4.400 4.350 -0.030 0.000 0.204 218 E C -0.100 176.523 176.600 0.039 0.000 1.006 218 E CA -0.114 56.245 56.400 -0.070 0.000 0.936 218 E CB 0.117 29.792 29.700 -0.042 0.000 1.002 218 E HN 0.035 nan 8.360 nan 0.000 0.488 219 F N 3.140 123.113 119.950 0.039 0.000 2.553 219 F HA 0.045 4.554 4.527 -0.031 0.000 0.356 219 F C 1.212 177.023 175.800 0.018 0.000 1.142 219 F CA -1.378 56.634 58.000 0.020 0.000 1.322 219 F CB 0.012 39.019 39.000 0.011 0.000 1.126 219 F HN -0.099 nan 8.300 nan 0.000 0.599 220 D N 2.217 122.755 120.400 0.231 0.000 2.377 220 D HA 0.203 4.825 4.640 -0.030 0.000 0.245 220 D C -2.235 174.114 176.300 0.080 0.000 1.196 220 D CA -1.577 52.500 54.000 0.127 0.000 0.962 220 D CB 0.102 40.975 40.800 0.121 0.000 1.127 220 D HN 0.144 nan 8.370 nan 0.000 0.471 221 P HA -0.125 nan 4.420 nan 0.000 0.219 221 P C 1.028 178.403 177.300 0.125 0.000 1.146 221 P CA 2.039 65.204 63.100 0.108 0.000 0.808 221 P CB -0.005 31.736 31.700 0.068 0.000 0.779 222 A N -0.428 122.325 122.820 -0.112 0.000 1.855 222 A HA -0.147 4.155 4.320 -0.030 0.000 0.215 222 A C 2.108 179.444 177.584 -0.413 0.000 1.191 222 A CA 1.287 52.975 52.037 -0.581 0.000 0.613 222 A CB -1.438 16.747 19.000 -1.358 0.000 0.829 222 A HN 0.007 nan 8.150 nan 0.000 0.442 223 I N 0.359 120.712 120.570 -0.361 0.000 2.226 223 I HA -0.186 3.966 4.170 -0.030 0.000 0.245 223 I C 2.523 178.554 176.117 -0.144 0.000 1.100 223 I CA 2.004 63.142 61.300 -0.270 0.000 1.374 223 I CB -1.904 35.857 38.000 -0.400 0.000 1.057 223 I HN 0.256 nan 8.210 nan 0.000 0.413 224 T N 0.262 114.787 114.554 -0.047 0.000 2.684 224 T HA -0.246 4.086 4.350 -0.030 0.000 0.267 224 T C 1.856 176.554 174.700 -0.004 0.000 1.036 224 T CA 1.761 63.883 62.100 0.037 0.000 1.148 224 T CB -0.215 68.705 68.868 0.087 0.000 0.863 224 T HN 0.418 nan 8.240 nan 0.000 0.436 225 E N -0.442 119.754 120.200 -0.006 0.000 2.077 225 E HA -0.171 4.161 4.350 -0.030 0.000 0.193 225 E C 2.027 178.594 176.600 -0.053 0.000 0.989 225 E CA 0.878 57.270 56.400 -0.014 0.000 0.800 225 E CB -0.203 29.514 29.700 0.027 0.000 0.746 225 E HN 0.614 nan 8.360 nan 0.000 0.452 226 Y N 1.141 121.320 120.300 -0.200 0.000 2.181 226 Y HA -0.178 4.354 4.550 -0.031 0.000 0.288 226 Y C 1.931 177.664 175.900 -0.278 0.000 1.146 226 Y CA 1.749 59.708 58.100 -0.236 0.000 1.164 226 Y CB -0.154 38.154 38.460 -0.253 0.000 0.982 226 Y HN 0.038 nan 8.280 nan 0.000 0.515 227 I N -0.064 120.343 120.570 -0.271 0.000 2.226 227 I HA -0.314 3.838 4.170 -0.030 0.000 0.245 227 I C 2.390 178.298 176.117 -0.348 0.000 1.100 227 I CA 1.724 62.775 61.300 -0.416 0.000 1.374 227 I CB -0.463 37.433 38.000 -0.173 0.000 1.057 227 I HN 0.240 nan 8.210 nan 0.000 0.413 228 Q N 1.264 120.965 119.800 -0.164 0.000 2.170 228 Q HA -0.220 4.102 4.340 -0.030 0.000 0.203 228 Q C 2.216 178.189 176.000 -0.045 0.000 0.976 228 Q CA 1.612 57.395 55.803 -0.032 0.000 0.858 228 Q CB -0.242 28.475 28.738 -0.035 0.000 0.907 228 Q HN 0.286 nan 8.270 nan 0.000 0.433 229 R N -0.701 119.669 120.500 -0.216 0.000 2.115 229 R HA -0.047 4.275 4.340 -0.030 0.000 0.226 229 R C 1.457 177.524 176.300 -0.389 0.000 1.100 229 R CA 0.925 56.876 56.100 -0.249 0.000 0.980 229 R CB 0.169 30.293 30.300 -0.294 0.000 0.875 229 R HN 0.040 nan 8.270 nan 0.000 0.445 230 K N 0.594 120.615 120.400 -0.631 0.000 2.217 230 K HA -0.082 4.220 4.320 -0.030 0.000 0.202 230 K C 1.689 178.051 176.600 -0.396 0.000 1.051 230 K CA 1.221 57.070 56.287 -0.730 0.000 0.952 230 K CB 0.099 31.910 32.500 -1.150 0.000 0.736 230 K HN 0.239 nan 8.250 nan 0.000 0.453 231 K N -0.673 119.538 120.400 -0.314 0.000 2.211 231 K HA 0.083 4.384 4.320 -0.030 0.000 0.201 231 K C 0.045 176.306 176.600 -0.565 0.000 1.052 231 K CA 0.518 56.599 56.287 -0.343 0.000 0.973 231 K CB 0.278 32.627 32.500 -0.252 0.000 0.766 231 K HN -0.045 nan 8.250 nan 0.000 0.466 232 F N 1.444 121.319 119.950 -0.124 0.000 2.660 232 F HA 0.302 4.811 4.527 -0.030 0.000 0.352 232 F C -2.590 173.150 175.800 -0.101 0.000 1.257 232 F CA -2.821 55.128 58.000 -0.086 0.000 1.200 232 F CB 0.894 39.851 39.000 -0.072 0.000 1.473 232 F HN -0.279 nan 8.300 nan 0.000 0.561 233 P HA 0.031 nan 4.420 nan 0.000 0.264 233 P C -1.650 175.658 177.300 0.013 0.000 1.193 233 P CA -0.912 62.174 63.100 -0.023 0.000 0.763 233 P CB 0.536 32.223 31.700 -0.021 0.000 0.810 234 P HA -0.158 nan 4.420 nan 0.000 0.221 234 P C 0.501 177.806 177.300 0.009 0.000 1.150 234 P CA 1.395 64.499 63.100 0.005 0.000 0.800 234 P CB 0.038 31.733 31.700 -0.008 0.000 0.787 235 D N -1.092 119.312 120.400 0.008 0.000 2.325 235 D HA -0.044 4.578 4.640 -0.030 0.000 0.225 235 D C 0.216 176.525 176.300 0.015 0.000 1.096 235 D CA -0.494 53.513 54.000 0.012 0.000 0.844 235 D CB -1.561 39.248 40.800 0.014 0.000 0.925 235 D HN 0.162 nan 8.370 nan 0.000 0.513 236 N N -0.444 118.266 118.700 0.018 0.000 2.741 236 N HA -0.207 4.514 4.740 -0.030 0.000 0.251 236 N C -0.421 175.099 175.510 0.016 0.000 1.112 236 N CA 0.560 53.621 53.050 0.019 0.000 0.750 236 N CB -1.069 37.428 38.487 0.017 0.000 1.119 236 N HN 0.474 nan 8.380 nan 0.000 0.561 237 S N -0.246 115.466 115.700 0.020 0.000 2.634 237 S HA 0.630 5.082 4.470 -0.030 0.000 0.261 237 S C 0.687 175.302 174.600 0.025 0.000 1.271 237 S CA -0.385 57.831 58.200 0.027 0.000 0.985 237 S CB 1.511 64.739 63.200 0.046 0.000 0.968 237 S HN 0.373 nan 8.310 nan 0.000 0.568 238 A N 1.579 124.415 122.820 0.027 0.000 2.477 238 A HA 0.525 4.826 4.320 -0.030 0.000 0.246 238 A C -2.229 175.388 177.584 0.056 0.000 1.078 238 A CA -1.207 50.842 52.037 0.020 0.000 0.770 238 A CB -1.110 17.894 19.000 0.007 0.000 1.011 238 A HN 0.688 nan 8.150 nan 0.000 0.494 239 P HA 0.149 nan 4.420 nan 0.000 0.269 239 P C -0.623 176.791 177.300 0.189 0.000 1.215 239 P CA 0.100 63.230 63.100 0.049 0.000 0.780 239 P CB 0.178 31.837 31.700 -0.070 0.000 0.898 240 Y N 0.521 120.818 120.300 -0.006 0.000 2.379 240 Y HA 0.357 4.889 4.550 -0.030 0.000 0.337 240 Y C 1.621 177.612 175.900 0.153 0.000 1.238 240 Y CA 0.156 58.310 58.100 0.090 0.000 1.405 240 Y CB -0.208 38.346 38.460 0.158 0.000 1.310 240 Y HN 0.373 nan 8.280 nan 0.000 0.569 241 G N 0.444 109.373 108.800 0.214 0.000 2.476 241 G HA2 0.559 4.500 3.960 -0.030 0.000 0.286 241 G HA3 0.559 4.500 3.960 -0.030 0.000 0.286 241 G C -1.167 173.774 174.900 0.068 0.000 1.177 241 G CA -0.345 44.827 45.100 0.118 0.000 0.870 241 G HN 0.804 nan 8.290 nan 0.000 0.528 242 A N 1.312 124.083 122.820 -0.082 0.000 2.337 242 A HA 0.911 5.213 4.320 -0.030 0.000 0.329 242 A C -0.116 177.376 177.584 -0.153 0.000 1.146 242 A CA -0.752 51.060 52.037 -0.375 0.000 0.800 242 A CB 1.309 20.017 19.000 -0.487 0.000 1.220 242 A HN 0.544 nan 8.150 nan 0.000 0.472 243 R N 0.530 120.959 120.500 -0.118 0.000 2.535 243 R HA 0.371 4.692 4.340 -0.030 0.000 0.274 243 R C -2.385 174.007 176.300 0.154 0.000 1.090 243 R CA -0.412 55.706 56.100 0.030 0.000 0.930 243 R CB 1.586 31.920 30.300 0.057 0.000 1.223 243 R HN 0.794 nan 8.270 nan 0.000 0.441 244 Y N 2.219 122.527 120.300 0.013 0.000 2.347 244 Y HA 0.140 4.673 4.550 -0.028 0.000 0.339 244 Y C 0.476 176.419 175.900 0.071 0.000 1.152 244 Y CA -0.375 57.768 58.100 0.072 0.000 1.321 244 Y CB 0.825 39.320 38.460 0.059 0.000 1.137 244 Y HN 0.352 nan 8.280 nan 0.000 0.486 245 V N 3.050 122.876 119.914 -0.146 0.000 2.427 245 V HA -0.053 4.049 4.120 -0.030 0.000 0.248 245 V C 1.798 177.776 176.094 -0.194 0.000 1.051 245 V CA 2.476 64.700 62.300 -0.127 0.000 1.048 245 V CB -0.760 30.994 31.823 -0.115 0.000 0.666 245 V HN 1.193 nan 8.190 nan 0.000 0.456 246 G N -0.681 107.837 108.800 -0.469 0.000 2.179 246 G HA2 -0.201 3.741 3.960 -0.030 0.000 0.220 246 G HA3 -0.201 3.741 3.960 -0.030 0.000 0.220 246 G C 0.254 175.063 174.900 -0.152 0.000 0.990 246 G CA 0.139 45.044 45.100 -0.325 0.000 0.646 246 G HN 0.515 nan 8.290 nan 0.000 0.517 247 S N 0.434 116.032 115.700 -0.171 0.000 2.596 247 S HA 0.553 5.005 4.470 -0.030 0.000 0.318 247 S C 1.064 175.556 174.600 -0.181 0.000 1.097 247 S CA 0.091 58.228 58.200 -0.105 0.000 1.080 247 S CB 1.524 64.677 63.200 -0.079 0.000 0.991 247 S HN 0.387 nan 8.310 nan 0.000 0.471 248 M N 3.791 123.304 119.600 -0.146 0.000 2.106 248 M HA -0.113 4.349 4.480 -0.030 0.000 0.259 248 M C 1.931 177.963 176.300 -0.446 0.000 1.068 248 M CA 2.020 57.135 55.300 -0.308 0.000 1.100 248 M CB -0.245 32.264 32.600 -0.151 0.000 1.351 248 M HN 0.580 nan 8.290 nan 0.000 0.404 249 V N 0.556 120.266 119.914 -0.340 0.000 2.332 249 V HA -0.249 3.853 4.120 -0.030 0.000 0.248 249 V C 2.322 178.165 176.094 -0.417 0.000 1.055 249 V CA 2.302 64.322 62.300 -0.466 0.000 1.038 249 V CB -0.819 30.807 31.823 -0.328 0.000 0.651 249 V HN 0.620 nan 8.190 nan 0.000 0.450 250 A N -0.727 121.931 122.820 -0.271 0.000 1.897 250 A HA -0.181 4.121 4.320 -0.030 0.000 0.215 250 A C 2.022 179.481 177.584 -0.207 0.000 1.181 250 A CA 1.723 53.648 52.037 -0.186 0.000 0.620 250 A CB -0.691 18.232 19.000 -0.128 0.000 0.821 250 A HN 0.637 nan 8.150 nan 0.000 0.443 251 D N -0.239 119.984 120.400 -0.295 0.000 2.144 251 D HA -0.083 4.539 4.640 -0.030 0.000 0.200 251 D C 2.077 178.163 176.300 -0.356 0.000 0.978 251 D CA 1.378 55.208 54.000 -0.283 0.000 0.833 251 D CB -0.173 40.456 40.800 -0.286 0.000 0.961 251 D HN 0.229 nan 8.370 nan 0.000 0.470 252 V N 0.645 120.234 119.914 -0.542 0.000 2.379 252 V HA -0.220 3.882 4.120 -0.030 0.000 0.245 252 V C 2.321 178.272 176.094 -0.239 0.000 1.044 252 V CA 1.508 63.550 62.300 -0.430 0.000 1.036 252 V CB -0.526 30.990 31.823 -0.511 0.000 0.664 252 V HN 0.191 nan 8.190 nan 0.000 0.453 253 H N 0.628 119.499 119.070 -0.331 0.000 2.353 253 H HA -0.163 4.377 4.556 -0.028 0.000 0.300 253 H C 2.456 177.685 175.328 -0.165 0.000 1.090 253 H CA 2.249 58.211 56.048 -0.144 0.000 1.327 253 H CB -0.104 29.604 29.762 -0.090 0.000 1.383 253 H HN 0.225 nan 8.280 nan 0.000 0.508 254 R N -0.556 119.796 120.500 -0.245 0.000 2.096 254 R HA -0.115 4.207 4.340 -0.030 0.000 0.235 254 R C 1.763 177.907 176.300 -0.259 0.000 1.127 254 R CA 1.823 57.694 56.100 -0.383 0.000 0.968 254 R CB -0.243 29.896 30.300 -0.268 0.000 0.861 254 R HN 0.365 nan 8.270 nan 0.000 0.440 255 T N 1.791 116.267 114.554 -0.130 0.000 2.788 255 T HA -0.148 4.184 4.350 -0.030 0.000 0.268 255 T C 1.668 176.342 174.700 -0.044 0.000 1.044 255 T CA 1.192 63.280 62.100 -0.020 0.000 1.139 255 T CB -0.200 68.689 68.868 0.035 0.000 0.867 255 T HN 0.168 nan 8.240 nan 0.000 0.454 256 L N 2.188 123.341 121.223 -0.115 0.000 2.017 256 L HA -0.046 4.276 4.340 -0.030 0.000 0.208 256 L C 2.535 179.329 176.870 -0.127 0.000 1.073 256 L CA 1.679 56.454 54.840 -0.107 0.000 0.745 256 L CB -0.678 41.314 42.059 -0.111 0.000 0.894 256 L HN 0.274 nan 8.230 nan 0.000 0.432 257 V N -4.058 115.710 119.914 -0.243 0.000 2.788 257 V HA -0.117 3.985 4.120 -0.030 0.000 0.251 257 V C 1.970 178.142 176.094 0.129 0.000 1.068 257 V CA 1.220 63.436 62.300 -0.139 0.000 1.090 257 V CB -1.039 30.615 31.823 -0.282 0.000 0.710 257 V HN 0.534 nan 8.190 nan 0.000 0.467 258 Y N 1.408 121.657 120.300 -0.084 0.000 2.498 258 Y HA 0.547 5.079 4.550 -0.030 0.000 0.259 258 Y C 1.610 177.486 175.900 -0.040 0.000 1.086 258 Y CA -0.084 57.983 58.100 -0.054 0.000 1.287 258 Y CB 0.830 39.264 38.460 -0.044 0.000 1.146 258 Y HN 0.554 nan 8.280 nan 0.000 0.523 259 G N 0.410 109.287 108.800 0.128 0.000 2.712 259 G HA2 0.212 4.154 3.960 -0.030 0.000 0.683 259 G HA3 0.212 4.154 3.960 -0.030 0.000 0.683 259 G C -0.067 174.899 174.900 0.109 0.000 1.320 259 G CA -0.609 44.543 45.100 0.086 0.000 0.847 259 G HN 0.955 nan 8.290 nan 0.000 0.553 260 G N -1.238 107.636 108.800 0.124 0.000 2.384 260 G HA2 0.427 4.369 3.960 -0.030 0.000 0.204 260 G HA3 0.427 4.369 3.960 -0.030 0.000 0.204 260 G C -0.556 174.485 174.900 0.234 0.000 1.237 260 G CA 0.152 45.368 45.100 0.195 0.000 1.060 260 G HN 2.213 nan 8.290 nan 0.000 0.514 261 I N -0.464 120.286 120.570 0.300 0.000 2.686 261 I HA 0.759 4.911 4.170 -0.030 0.000 0.295 261 I C -1.464 174.848 176.117 0.325 0.000 1.114 261 I CA -1.250 60.219 61.300 0.281 0.000 1.038 261 I CB 1.843 40.012 38.000 0.282 0.000 1.238 261 I HN 0.783 nan 8.210 nan 0.000 0.420 262 F N 8.112 128.143 119.950 0.134 0.000 2.520 262 F HA 0.743 5.253 4.527 -0.028 0.000 0.322 262 F C -1.428 174.449 175.800 0.128 0.000 1.103 262 F CA -0.642 57.444 58.000 0.143 0.000 0.926 262 F CB 1.680 40.744 39.000 0.108 0.000 1.154 262 F HN 0.270 nan 8.300 nan 0.000 0.453 263 M N 6.713 125.879 119.600 -0.722 0.000 2.326 263 M HA 0.307 4.769 4.480 -0.030 0.000 0.292 263 M C -1.975 173.950 176.300 -0.625 0.000 1.081 263 M CA -0.678 54.303 55.300 -0.532 0.000 0.919 263 M CB 2.513 34.947 32.600 -0.278 0.000 1.634 263 M HN 0.629 nan 8.290 nan 0.000 0.451 264 Y N 4.232 124.298 120.300 -0.390 0.000 2.513 264 Y HA 0.402 4.934 4.550 -0.031 0.000 0.341 264 Y C -2.658 173.178 175.900 -0.107 0.000 1.075 264 Y CA -2.100 55.887 58.100 -0.189 0.000 1.190 264 Y CB 0.893 39.317 38.460 -0.059 0.000 1.111 264 Y HN 0.333 nan 8.280 nan 0.000 0.644 265 P HA 0.315 nan 4.420 nan 0.000 0.274 265 P C -0.277 177.094 177.300 0.118 0.000 1.256 265 P CA -0.177 62.947 63.100 0.041 0.000 0.795 265 P CB 1.413 33.086 31.700 -0.046 0.000 1.038 266 A N 1.857 124.734 122.820 0.094 0.000 2.366 266 A HA 0.443 4.745 4.320 -0.030 0.000 0.249 266 A C 0.431 178.087 177.584 0.121 0.000 1.084 266 A CA -0.008 52.083 52.037 0.091 0.000 0.794 266 A CB -0.602 18.433 19.000 0.058 0.000 1.034 266 A HN 0.830 nan 8.150 nan 0.000 0.491 267 N N -1.106 117.653 118.700 0.099 0.000 3.204 267 N HA 0.295 5.017 4.740 -0.030 0.000 0.285 267 N C -0.028 175.527 175.510 0.074 0.000 1.536 267 N CA -0.734 52.386 53.050 0.115 0.000 0.832 267 N CB 0.611 39.158 38.487 0.099 0.000 1.645 267 N HN 0.393 nan 8.380 nan 0.000 0.586 268 K N -0.386 120.054 120.400 0.067 0.000 2.160 268 K HA -0.192 4.110 4.320 -0.030 0.000 0.206 268 K C 0.924 177.546 176.600 0.037 0.000 1.047 268 K CA 1.909 58.225 56.287 0.048 0.000 0.930 268 K CB -0.246 32.277 32.500 0.039 0.000 0.720 268 K HN 0.687 nan 8.250 nan 0.000 0.450 269 K N -0.625 119.794 120.400 0.033 0.000 2.367 269 K HA 0.139 4.441 4.320 -0.030 0.000 0.194 269 K C -0.051 176.564 176.600 0.025 0.000 1.027 269 K CA 0.181 56.486 56.287 0.029 0.000 1.075 269 K CB 0.822 33.344 32.500 0.036 0.000 0.845 269 K HN -0.207 nan 8.250 nan 0.000 0.529 270 S N 2.285 118.000 115.700 0.025 0.000 2.389 270 S HA 0.247 4.699 4.470 -0.030 0.000 0.201 270 S C -2.388 172.230 174.600 0.029 0.000 1.422 270 S CA -1.054 57.159 58.200 0.022 0.000 1.216 270 S CB 1.781 64.991 63.200 0.017 0.000 1.130 270 S HN -0.048 nan 8.310 nan 0.000 0.465 271 P HA -0.099 nan 4.420 nan 0.000 0.216 271 P C 0.568 177.877 177.300 0.015 0.000 1.150 271 P CA 1.194 64.308 63.100 0.023 0.000 0.843 271 P CB 0.168 31.877 31.700 0.016 0.000 0.787 272 K N -0.866 119.538 120.400 0.007 0.000 2.576 272 K HA 0.336 4.638 4.320 -0.030 0.000 0.209 272 K C 0.897 177.493 176.600 -0.007 0.000 1.049 272 K CA 0.098 56.381 56.287 -0.006 0.000 1.140 272 K CB 0.158 32.649 32.500 -0.015 0.000 0.871 272 K HN 0.106 nan 8.250 nan 0.000 0.479 273 G N 2.224 111.036 108.800 0.020 0.000 2.601 273 G HA2 -0.371 3.571 3.960 -0.030 0.000 0.261 273 G HA3 -0.371 3.571 3.960 -0.030 0.000 0.261 273 G C 0.298 175.166 174.900 -0.054 0.000 1.289 273 G CA 0.461 45.586 45.100 0.041 0.000 0.920 273 G HN 0.341 nan 8.290 nan 0.000 0.571 274 K N -1.183 119.073 120.400 -0.239 0.000 2.325 274 K HA 0.321 4.622 4.320 -0.030 0.000 0.203 274 K C 1.325 177.731 176.600 -0.323 0.000 1.128 274 K CA -0.164 55.909 56.287 -0.357 0.000 0.931 274 K CB -0.010 32.096 32.500 -0.657 0.000 1.125 274 K HN 0.489 nan 8.250 nan 0.000 0.487 275 L N 3.577 124.556 121.223 -0.406 0.000 2.485 275 L HA 0.082 4.404 4.340 -0.030 0.000 0.275 275 L C -0.106 176.666 176.870 -0.164 0.000 1.207 275 L CA -0.179 54.528 54.840 -0.222 0.000 0.855 275 L CB 0.191 42.171 42.059 -0.132 0.000 1.114 275 L HN 0.124 nan 8.230 nan 0.000 0.485 276 R N 1.780 122.167 120.500 -0.190 0.000 2.298 276 R HA 0.112 4.434 4.340 -0.030 0.000 0.310 276 R C 0.732 176.826 176.300 -0.344 0.000 1.068 276 R CA -0.502 55.404 56.100 -0.323 0.000 0.957 276 R CB 0.550 30.466 30.300 -0.639 0.000 1.003 276 R HN 0.464 nan 8.270 nan 0.000 0.454 277 L N 3.540 124.611 121.223 -0.253 0.000 1.989 277 L HA -0.195 4.126 4.340 -0.030 0.000 0.211 277 L C 1.357 178.120 176.870 -0.177 0.000 1.071 277 L CA 1.889 56.630 54.840 -0.166 0.000 0.749 277 L CB -0.410 41.584 42.059 -0.109 0.000 0.890 277 L HN 0.659 nan 8.230 nan 0.000 0.431 278 L N -0.722 120.343 121.223 -0.263 0.000 1.989 278 L HA -0.231 4.090 4.340 -0.030 0.000 0.211 278 L C 2.352 179.209 176.870 -0.021 0.000 1.071 278 L CA 2.393 57.160 54.840 -0.121 0.000 0.749 278 L CB -1.401 40.618 42.059 -0.068 0.000 0.890 278 L HN 0.615 nan 8.230 nan 0.000 0.431 279 Y N -3.257 117.067 120.300 0.041 0.000 2.531 279 Y HA 0.403 4.934 4.550 -0.030 0.000 0.249 279 Y C 1.606 177.535 175.900 0.048 0.000 1.168 279 Y CA -0.512 57.619 58.100 0.053 0.000 1.226 279 Y CB -0.197 38.280 38.460 0.028 0.000 1.177 279 Y HN 0.112 nan 8.280 nan 0.000 0.527 280 E N -0.429 119.739 120.200 -0.052 0.000 3.100 280 E HA 0.068 4.400 4.350 -0.030 0.000 0.191 280 E C 1.442 178.034 176.600 -0.014 0.000 1.097 280 E CA 0.689 57.087 56.400 -0.003 0.000 1.339 280 E CB -0.253 29.431 29.700 -0.027 0.000 1.330 280 E HN 0.309 nan 8.360 nan 0.000 0.511 281 C N 1.498 120.774 119.300 -0.040 0.000 2.436 281 C HA -0.059 4.383 4.460 -0.030 0.000 0.277 281 C C 2.426 177.432 174.990 0.026 0.000 1.241 281 C CA 1.001 60.021 59.018 0.003 0.000 1.721 281 C CB -1.268 26.465 27.740 -0.012 0.000 2.043 281 C HN 0.468 nan 8.230 nan 0.000 0.472 282 N N 1.000 119.713 118.700 0.022 0.000 2.043 282 N HA -0.126 4.595 4.740 -0.030 0.000 0.193 282 N C -1.007 174.542 175.510 0.066 0.000 1.037 282 N CA 1.460 54.547 53.050 0.063 0.000 0.851 282 N CB -0.764 37.781 38.487 0.096 0.000 1.027 282 N HN 0.413 nan 8.380 nan 0.000 0.422 283 P HA -0.133 nan 4.420 nan 0.000 0.215 283 P C 1.179 178.519 177.300 0.066 0.000 1.157 283 P CA 1.248 64.347 63.100 -0.001 0.000 0.868 283 P CB 0.092 31.761 31.700 -0.051 0.000 0.788 284 M N -1.198 118.433 119.600 0.051 0.000 2.229 284 M HA -0.031 4.431 4.480 -0.030 0.000 0.264 284 M C 2.077 178.425 176.300 0.079 0.000 1.063 284 M CA 1.517 56.851 55.300 0.056 0.000 1.114 284 M CB -2.004 30.590 32.600 -0.011 0.000 1.387 284 M HN -0.111 nan 8.290 nan 0.000 0.420 285 A N -0.925 121.947 122.820 0.087 0.000 1.930 285 A HA -0.200 4.102 4.320 -0.030 0.000 0.217 285 A C 2.173 179.819 177.584 0.104 0.000 1.175 285 A CA 1.234 53.324 52.037 0.087 0.000 0.627 285 A CB -0.988 18.062 19.000 0.084 0.000 0.815 285 A HN 0.476 nan 8.150 nan 0.000 0.443 286 Y N 0.460 120.761 120.300 0.001 0.000 2.133 286 Y HA -0.150 4.381 4.550 -0.031 0.000 0.287 286 Y C 2.394 178.289 175.900 -0.007 0.000 1.134 286 Y CA 1.918 60.013 58.100 -0.009 0.000 1.133 286 Y CB -0.341 38.097 38.460 -0.037 0.000 0.987 286 Y HN 0.058 nan 8.280 nan 0.000 0.502 287 V N 0.175 120.159 119.914 0.116 0.000 2.287 287 V HA -0.382 3.720 4.120 -0.030 0.000 0.248 287 V C 2.405 178.481 176.094 -0.029 0.000 1.053 287 V CA 2.273 64.592 62.300 0.032 0.000 1.027 287 V CB -0.773 31.122 31.823 0.120 0.000 0.646 287 V HN 0.467 nan 8.190 nan 0.000 0.447 288 M N -0.094 119.510 119.600 0.008 0.000 2.080 288 M HA -0.173 4.289 4.480 -0.030 0.000 0.260 288 M C 2.040 178.316 176.300 -0.041 0.000 1.068 288 M CA 1.771 57.071 55.300 -0.001 0.000 1.109 288 M CB -0.738 31.879 32.600 0.028 0.000 1.342 288 M HN 0.358 nan 8.290 nan 0.000 0.405 289 E N -0.880 119.277 120.200 -0.072 0.000 2.106 289 E HA -0.176 4.156 4.350 -0.030 0.000 0.192 289 E C 1.770 178.282 176.600 -0.147 0.000 0.984 289 E CA 0.758 57.101 56.400 -0.095 0.000 0.806 289 E CB 0.015 29.661 29.700 -0.090 0.000 0.750 289 E HN 0.320 nan 8.360 nan 0.000 0.458 290 K N 0.019 120.272 120.400 -0.244 0.000 2.362 290 K HA -0.021 4.281 4.320 -0.030 0.000 0.200 290 K C 1.482 178.009 176.600 -0.121 0.000 1.046 290 K CA 0.613 56.758 56.287 -0.236 0.000 0.952 290 K CB 0.134 32.421 32.500 -0.356 0.000 0.753 290 K HN 0.031 nan 8.250 nan 0.000 0.466 291 A N -0.056 122.710 122.820 -0.090 0.000 2.307 291 A HA 0.348 4.650 4.320 -0.030 0.000 0.218 291 A C 1.164 178.727 177.584 -0.036 0.000 1.228 291 A CA 0.706 52.712 52.037 -0.052 0.000 0.857 291 A CB -0.071 18.907 19.000 -0.037 0.000 0.897 291 A HN 0.306 nan 8.150 nan 0.000 0.495 292 G N -1.853 106.922 108.800 -0.041 0.000 2.132 292 G HA2 -0.004 3.938 3.960 -0.030 0.000 0.234 292 G HA3 -0.004 3.938 3.960 -0.030 0.000 0.234 292 G C 0.631 175.524 174.900 -0.012 0.000 0.989 292 G CA 0.289 45.375 45.100 -0.024 0.000 0.676 292 G HN 1.321 nan 8.290 nan 0.000 0.522 293 G N -1.164 107.628 108.800 -0.013 0.000 2.642 293 G HA2 0.811 4.752 3.960 -0.030 0.000 0.291 293 G HA3 0.811 4.752 3.960 -0.030 0.000 0.291 293 G C -0.338 174.564 174.900 0.003 0.000 1.345 293 G CA -1.032 44.070 45.100 0.005 0.000 1.043 293 G HN 0.663 nan 8.290 nan 0.000 0.528 294 L N -0.769 120.464 121.223 0.016 0.000 2.354 294 L HA 0.755 5.077 4.340 -0.030 0.000 0.264 294 L C -0.274 176.610 176.870 0.024 0.000 1.008 294 L CA -1.137 53.711 54.840 0.013 0.000 0.819 294 L CB 2.510 44.574 42.059 0.008 0.000 1.339 294 L HN 0.656 nan 8.230 nan 0.000 0.420 295 A N 0.872 123.703 122.820 0.019 0.000 2.446 295 A HA 0.688 4.990 4.320 -0.030 0.000 0.282 295 A C -0.758 176.829 177.584 0.006 0.000 1.102 295 A CA -0.371 51.683 52.037 0.028 0.000 0.737 295 A CB 1.782 20.809 19.000 0.045 0.000 1.212 295 A HN 0.576 nan 8.150 nan 0.000 0.434 296 T N -0.008 114.538 114.554 -0.014 0.000 2.901 296 T HA 0.581 4.913 4.350 -0.030 0.000 0.293 296 T C 1.226 175.880 174.700 -0.077 0.000 1.084 296 T CA 0.494 62.563 62.100 -0.052 0.000 1.008 296 T CB 1.526 70.347 68.868 -0.079 0.000 1.170 296 T HN 1.147 nan 8.240 nan 0.000 0.509 297 T N -0.769 113.715 114.554 -0.116 0.000 3.065 297 T HA 0.405 4.737 4.350 -0.030 0.000 0.252 297 T C 1.553 176.077 174.700 -0.293 0.000 1.099 297 T CA 1.123 63.137 62.100 -0.143 0.000 1.063 297 T CB -0.031 68.762 68.868 -0.125 0.000 0.948 297 T HN 1.482 nan 8.240 nan 0.000 0.506 298 G N 1.293 109.865 108.800 -0.380 0.000 2.316 298 G HA2 -0.176 3.766 3.960 -0.030 0.000 0.203 298 G HA3 -0.176 3.766 3.960 -0.030 0.000 0.203 298 G C 0.854 175.356 174.900 -0.662 0.000 0.999 298 G CA 0.181 44.798 45.100 -0.805 0.000 0.649 298 G HN 0.512 nan 8.290 nan 0.000 0.489 299 K N 0.359 120.527 120.400 -0.386 0.000 2.502 299 K HA 0.288 4.590 4.320 -0.030 0.000 0.211 299 K C 0.432 176.955 176.600 -0.128 0.000 1.259 299 K CA 0.747 56.900 56.287 -0.223 0.000 0.983 299 K CB 1.190 33.582 32.500 -0.180 0.000 1.054 299 K HN 0.656 nan 8.250 nan 0.000 0.572 300 E N 0.040 120.168 120.200 -0.120 0.000 2.407 300 E HA 0.504 4.836 4.350 -0.030 0.000 0.279 300 E C -1.509 175.056 176.600 -0.058 0.000 1.012 300 E CA -1.077 55.280 56.400 -0.071 0.000 0.800 300 E CB 1.368 31.035 29.700 -0.054 0.000 1.276 300 E HN -0.027 nan 8.360 nan 0.000 0.452 301 A N 1.976 124.776 122.820 -0.033 0.000 2.492 301 A HA 0.229 4.530 4.320 -0.030 0.000 0.254 301 A C 1.162 178.742 177.584 -0.007 0.000 1.091 301 A CA -0.284 51.743 52.037 -0.016 0.000 0.768 301 A CB 0.359 19.358 19.000 -0.002 0.000 1.028 301 A HN 0.527 nan 8.150 nan 0.000 0.498 302 V N 3.716 123.630 119.914 -0.000 0.000 2.324 302 V HA -0.289 3.813 4.120 -0.030 0.000 0.250 302 V C 2.352 178.464 176.094 0.030 0.000 1.060 302 V CA 2.380 64.686 62.300 0.010 0.000 1.042 302 V CB -0.888 30.948 31.823 0.022 0.000 0.650 302 V HN 0.860 nan 8.190 nan 0.000 0.450 303 L N -0.208 121.045 121.223 0.050 0.000 2.353 303 L HA -0.132 4.190 4.340 -0.030 0.000 0.220 303 L C 1.723 178.631 176.870 0.064 0.000 1.133 303 L CA 1.026 55.914 54.840 0.079 0.000 0.798 303 L CB -0.531 41.591 42.059 0.106 0.000 0.922 303 L HN 0.371 nan 8.230 nan 0.000 0.445 304 D N -0.053 120.369 120.400 0.036 0.000 2.339 304 D HA 0.181 4.803 4.640 -0.030 0.000 0.217 304 D C 0.767 177.073 176.300 0.010 0.000 1.050 304 D CA 0.287 54.302 54.000 0.024 0.000 0.856 304 D CB 0.359 41.167 40.800 0.014 0.000 0.922 304 D HN 0.252 nan 8.370 nan 0.000 0.518 305 I N 1.513 122.087 120.570 0.007 0.000 2.471 305 I HA -0.004 4.148 4.170 -0.030 0.000 0.286 305 I C 0.171 176.281 176.117 -0.013 0.000 1.079 305 I CA -0.299 60.996 61.300 -0.008 0.000 1.398 305 I CB 1.331 39.323 38.000 -0.014 0.000 1.403 305 I HN -0.363 nan 8.210 nan 0.000 0.530 306 V N 9.224 129.126 119.914 -0.021 0.000 2.353 306 V HA 0.205 4.307 4.120 -0.030 0.000 0.264 306 V C -1.641 174.429 176.094 -0.040 0.000 1.049 306 V CA -1.423 60.857 62.300 -0.033 0.000 0.896 306 V CB 0.476 32.282 31.823 -0.029 0.000 1.025 306 V HN 0.637 nan 8.190 nan 0.000 0.475 307 P HA 0.201 nan 4.420 nan 0.000 0.274 307 P C 0.420 177.689 177.300 -0.052 0.000 1.231 307 P CA -0.065 63.002 63.100 -0.055 0.000 0.790 307 P CB 1.222 32.879 31.700 -0.071 0.000 0.951 308 T N -3.333 111.196 114.554 -0.042 0.000 3.043 308 T HA 0.209 4.540 4.350 -0.030 0.000 0.272 308 T C -0.119 174.563 174.700 -0.030 0.000 0.990 308 T CA -0.097 61.983 62.100 -0.034 0.000 0.897 308 T CB -0.049 68.805 68.868 -0.023 0.000 1.111 308 T HN 0.410 nan 8.240 nan 0.000 0.529 309 D N 0.884 121.263 120.400 -0.035 0.000 2.970 309 D HA 0.296 4.918 4.640 -0.030 0.000 0.230 309 D C 1.081 177.345 176.300 -0.061 0.000 1.276 309 D CA -0.940 53.044 54.000 -0.027 0.000 0.910 309 D CB 1.463 42.265 40.800 0.003 0.000 1.590 309 D HN 0.224 nan 8.370 nan 0.000 0.551 310 I N 0.730 121.235 120.570 -0.110 0.000 2.567 310 I HA -0.037 4.115 4.170 -0.030 0.000 0.257 310 I C 0.377 176.336 176.117 -0.263 0.000 1.184 310 I CA 0.951 62.127 61.300 -0.206 0.000 1.451 310 I CB -0.093 37.727 38.000 -0.300 0.000 1.089 310 I HN 0.284 nan 8.210 nan 0.000 0.441 311 H N 2.341 121.443 119.070 0.054 0.000 2.486 311 H HA 0.259 4.797 4.556 -0.031 0.000 0.284 311 H C 0.244 175.559 175.328 -0.021 0.000 1.103 311 H CA -0.324 55.764 56.048 0.066 0.000 1.089 311 H CB -0.026 29.795 29.762 0.098 0.000 1.603 311 H HN 0.621 nan 8.280 nan 0.000 0.557 312 Q N 1.050 120.858 119.800 0.013 0.000 2.394 312 Q HA 0.280 4.602 4.340 -0.030 0.000 0.248 312 Q C -0.391 175.573 176.000 -0.061 0.000 0.992 312 Q CA -0.363 55.431 55.803 -0.014 0.000 0.888 312 Q CB 1.487 30.209 28.738 -0.027 0.000 1.257 312 Q HN 0.191 nan 8.270 nan 0.000 0.462 313 R N 0.514 120.984 120.500 -0.050 0.000 2.607 313 R HA 0.835 5.157 4.340 -0.030 0.000 0.261 313 R C -1.044 175.218 176.300 -0.063 0.000 1.051 313 R CA -0.455 55.601 56.100 -0.073 0.000 1.110 313 R CB 1.708 31.971 30.300 -0.062 0.000 1.158 313 R HN 0.793 nan 8.270 nan 0.000 0.543 314 A N 1.319 124.100 122.820 -0.066 0.000 2.566 314 A HA 0.542 4.843 4.320 -0.030 0.000 0.297 314 A C -2.787 174.780 177.584 -0.027 0.000 1.059 314 A CA -1.619 50.391 52.037 -0.044 0.000 0.691 314 A CB 1.765 20.739 19.000 -0.045 0.000 1.282 314 A HN 0.383 nan 8.150 nan 0.000 0.401 315 P HA 0.614 nan 4.420 nan 0.000 0.274 315 P C -0.770 176.538 177.300 0.013 0.000 1.231 315 P CA -0.147 62.962 63.100 0.016 0.000 0.790 315 P CB 0.854 32.549 31.700 -0.008 0.000 0.951 316 I N 1.847 122.447 120.570 0.050 0.000 2.644 316 I HA 0.448 4.600 4.170 -0.030 0.000 0.291 316 I C -1.614 174.528 176.117 0.043 0.000 1.180 316 I CA -0.726 60.608 61.300 0.056 0.000 1.040 316 I CB 1.173 39.242 38.000 0.115 0.000 1.255 316 I HN 0.168 nan 8.210 nan 0.000 0.422 317 I N 8.400 128.982 120.570 0.019 0.000 2.447 317 I HA 0.456 4.607 4.170 -0.030 0.000 0.287 317 I C -1.205 174.943 176.117 0.051 0.000 1.023 317 I CA -0.610 60.689 61.300 -0.001 0.000 1.083 317 I CB 1.748 39.712 38.000 -0.061 0.000 1.245 317 I HN 0.402 nan 8.210 nan 0.000 0.434 318 L N 4.489 125.785 121.223 0.122 0.000 2.403 318 L HA 1.156 5.478 4.340 -0.030 0.000 0.253 318 L C -0.107 176.848 176.870 0.141 0.000 1.045 318 L CA -0.292 54.624 54.840 0.127 0.000 0.845 318 L CB 1.679 43.830 42.059 0.154 0.000 1.447 318 L HN 0.722 nan 8.230 nan 0.000 0.411 319 G N -0.587 108.274 108.800 0.101 0.000 2.250 319 G HA2 0.120 4.062 3.960 -0.030 0.000 0.252 319 G HA3 0.120 4.062 3.960 -0.030 0.000 0.252 319 G C -1.080 173.866 174.900 0.076 0.000 1.325 319 G CA -0.421 44.739 45.100 0.101 0.000 1.091 319 G HN 0.873 nan 8.290 nan 0.000 0.476 320 S N 3.369 119.123 115.700 0.090 0.000 2.546 320 S HA 0.303 4.755 4.470 -0.030 0.000 0.290 320 S C -0.503 174.137 174.600 0.068 0.000 1.290 320 S CA 0.182 58.428 58.200 0.076 0.000 1.069 320 S CB 1.510 64.767 63.200 0.095 0.000 0.846 320 S HN 0.581 nan 8.310 nan 0.000 0.495 321 P HA -0.213 nan 4.420 nan 0.000 0.216 321 P C 0.918 178.244 177.300 0.043 0.000 1.157 321 P CA 1.439 64.560 63.100 0.036 0.000 0.880 321 P CB 0.207 31.921 31.700 0.024 0.000 0.791 322 E N -0.588 119.647 120.200 0.059 0.000 2.150 322 E HA -0.142 4.190 4.350 -0.030 0.000 0.193 322 E C 1.832 178.489 176.600 0.094 0.000 0.985 322 E CA 0.869 57.310 56.400 0.069 0.000 0.814 322 E CB -0.279 29.467 29.700 0.076 0.000 0.752 322 E HN 0.344 nan 8.360 nan 0.000 0.466 323 D N 0.233 120.709 120.400 0.127 0.000 2.103 323 D HA -0.097 4.525 4.640 -0.030 0.000 0.199 323 D C 2.151 178.481 176.300 0.050 0.000 0.978 323 D CA 0.790 54.894 54.000 0.173 0.000 0.829 323 D CB -0.094 40.867 40.800 0.267 0.000 0.981 323 D HN 0.021 nan 8.370 nan 0.000 0.464 324 V N 1.385 121.312 119.914 0.022 0.000 2.343 324 V HA -0.212 3.890 4.120 -0.030 0.000 0.247 324 V C 2.530 178.590 176.094 -0.056 0.000 1.051 324 V CA 1.790 64.064 62.300 -0.044 0.000 1.036 324 V CB -0.765 31.053 31.823 -0.008 0.000 0.654 324 V HN 0.207 nan 8.190 nan 0.000 0.451 325 T N -0.569 113.977 114.554 -0.013 0.000 2.821 325 T HA -0.223 4.108 4.350 -0.030 0.000 0.267 325 T C 1.873 176.565 174.700 -0.014 0.000 1.046 325 T CA 1.710 63.804 62.100 -0.009 0.000 1.139 325 T CB -0.187 68.686 68.868 0.010 0.000 0.871 325 T HN 0.681 nan 8.240 nan 0.000 0.454 326 E N 0.479 120.681 120.200 0.003 0.000 2.110 326 E HA -0.149 4.182 4.350 -0.030 0.000 0.193 326 E C 2.136 178.710 176.600 -0.044 0.000 0.988 326 E CA 0.852 57.266 56.400 0.024 0.000 0.804 326 E CB -0.168 29.601 29.700 0.116 0.000 0.745 326 E HN 0.285 nan 8.360 nan 0.000 0.458 327 L N 0.854 121.954 121.223 -0.205 0.000 2.093 327 L HA -0.071 4.251 4.340 -0.030 0.000 0.208 327 L C 2.080 178.893 176.870 -0.095 0.000 1.085 327 L CA 1.391 56.018 54.840 -0.356 0.000 0.755 327 L CB -0.431 41.227 42.059 -0.670 0.000 0.904 327 L HN 0.242 nan 8.230 nan 0.000 0.435 328 L N -0.606 120.593 121.223 -0.040 0.000 2.083 328 L HA -0.211 4.111 4.340 -0.030 0.000 0.209 328 L C 2.453 179.340 176.870 0.028 0.000 1.083 328 L CA 1.369 56.226 54.840 0.029 0.000 0.752 328 L CB -0.422 41.629 42.059 -0.013 0.000 0.899 328 L HN 0.367 nan 8.230 nan 0.000 0.433 329 E N -0.174 120.020 120.200 -0.009 0.000 2.153 329 E HA -0.206 4.126 4.350 -0.030 0.000 0.194 329 E C 2.125 178.697 176.600 -0.047 0.000 0.988 329 E CA 0.828 57.221 56.400 -0.012 0.000 0.811 329 E CB 0.087 29.782 29.700 -0.008 0.000 0.746 329 E HN 0.396 nan 8.360 nan 0.000 0.466 330 I N 0.162 120.663 120.570 -0.115 0.000 2.286 330 I HA -0.213 3.939 4.170 -0.030 0.000 0.245 330 I C 2.005 177.872 176.117 -0.417 0.000 1.104 330 I CA 1.377 62.496 61.300 -0.301 0.000 1.397 330 I CB -1.102 36.664 38.000 -0.389 0.000 1.072 330 I HN 0.114 nan 8.210 nan 0.000 0.417 331 Y N 1.774 121.919 120.300 -0.258 0.000 2.181 331 Y HA -0.236 4.295 4.550 -0.031 0.000 0.288 331 Y C 2.832 178.685 175.900 -0.077 0.000 1.146 331 Y CA 1.585 59.581 58.100 -0.173 0.000 1.164 331 Y CB -0.472 37.916 38.460 -0.120 0.000 0.982 331 Y HN 0.303 nan 8.280 nan 0.000 0.515 332 Q N -0.202 119.658 119.800 0.099 0.000 2.119 332 Q HA -0.203 4.119 4.340 -0.030 0.000 0.201 332 Q C 2.200 178.240 176.000 0.067 0.000 0.972 332 Q CA 1.439 57.284 55.803 0.070 0.000 0.847 332 Q CB -0.196 28.566 28.738 0.041 0.000 0.903 332 Q HN 0.386 nan 8.270 nan 0.000 0.433 333 K N 0.463 120.891 120.400 0.046 0.000 2.097 333 K HA -0.168 4.134 4.320 -0.030 0.000 0.206 333 K C 1.548 178.270 176.600 0.203 0.000 1.049 333 K CA 1.263 57.607 56.287 0.095 0.000 0.933 333 K CB 0.029 32.579 32.500 0.083 0.000 0.717 333 K HN 0.426 nan 8.250 nan 0.000 0.442 334 H N -0.506 118.565 119.070 0.001 0.000 2.512 334 H HA 0.138 4.676 4.556 -0.030 0.000 0.279 334 H C 0.932 176.275 175.328 0.024 0.000 0.999 334 H CA -0.240 55.807 56.048 -0.003 0.000 1.283 334 H CB 0.343 30.085 29.762 -0.035 0.000 1.421 334 H HN 0.243 nan 8.280 nan 0.000 0.554 335 A N 0.000 122.922 122.820 0.171 0.000 2.254 335 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 335 A CA 0.000 52.105 52.037 0.114 0.000 0.836 335 A CB 0.000 19.058 19.000 0.096 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486