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 2f3b_1_A DATA FIRST_RESID 10 DATA SEQUENCE DVTLTRFVME EGRKARGTGE MTQLLNSLCT AVKAISTAVR KAGIAHLYGI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.345 176.300 0.076 0.000 2.045 10 D CA 0.000 54.030 54.000 0.051 0.000 0.868 10 D CB 0.000 40.824 40.800 0.041 0.000 0.688 11 V N 2.300 122.276 119.914 0.102 0.000 2.384 11 V HA 0.650 4.753 4.120 -0.029 0.000 0.287 11 V C 0.589 176.812 176.094 0.215 0.000 1.020 11 V CA -0.123 62.270 62.300 0.156 0.000 0.850 11 V CB 1.300 33.238 31.823 0.191 0.000 0.987 11 V HN 0.412 nan 8.190 nan 0.000 0.436 12 T N 2.166 116.837 114.554 0.194 0.000 2.849 12 T HA 0.379 4.712 4.350 -0.029 0.000 0.284 12 T C 1.211 176.031 174.700 0.201 0.000 1.004 12 T CA -0.391 61.826 62.100 0.195 0.000 1.021 12 T CB 1.245 70.182 68.868 0.116 0.000 1.013 12 T HN 0.447 nan 8.240 nan 0.000 0.527 13 L N 0.805 122.033 121.223 0.008 0.000 2.083 13 L HA -0.074 4.249 4.340 -0.029 0.000 0.209 13 L C 2.619 179.394 176.870 -0.158 0.000 1.083 13 L CA 1.792 56.342 54.840 -0.484 0.000 0.752 13 L CB -0.937 40.619 42.059 -0.839 0.000 0.899 13 L HN 0.931 nan 8.230 nan 0.000 0.433 14 T N -0.497 114.021 114.554 -0.060 0.000 2.684 14 T HA -0.272 4.061 4.350 -0.029 0.000 0.267 14 T C 1.914 176.632 174.700 0.031 0.000 1.036 14 T CA 1.809 63.895 62.100 -0.023 0.000 1.148 14 T CB -0.292 68.573 68.868 -0.004 0.000 0.863 14 T HN 0.375 nan 8.240 nan 0.000 0.436 15 R N -0.169 120.377 120.500 0.077 0.000 2.081 15 R HA -0.090 4.233 4.340 -0.029 0.000 0.235 15 R C 2.256 178.630 176.300 0.123 0.000 1.131 15 R CA 1.402 57.558 56.100 0.092 0.000 0.960 15 R CB -0.501 29.866 30.300 0.113 0.000 0.856 15 R HN 0.405 nan 8.270 nan 0.000 0.436 16 F N 0.717 120.707 119.950 0.067 0.000 2.075 16 F HA -0.194 4.316 4.527 -0.028 0.000 0.297 16 F C 1.966 177.798 175.800 0.053 0.000 1.113 16 F CA 1.658 59.725 58.000 0.111 0.000 1.218 16 F CB -0.361 38.810 39.000 0.285 0.000 0.984 16 F HN -0.183 nan 8.300 nan 0.000 0.472 17 V N 0.768 120.762 119.914 0.133 0.000 2.407 17 V HA -0.344 3.759 4.120 -0.029 0.000 0.248 17 V C 2.451 178.506 176.094 -0.066 0.000 1.055 17 V CA 2.109 64.415 62.300 0.010 0.000 1.049 17 V CB -0.651 31.177 31.823 0.008 0.000 0.662 17 V HN 0.534 nan 8.190 nan 0.000 0.455 18 M N -0.279 119.296 119.600 -0.043 0.000 2.132 18 M HA -0.186 4.277 4.480 -0.029 0.000 0.263 18 M C 2.232 178.493 176.300 -0.066 0.000 1.065 18 M CA 1.896 57.173 55.300 -0.040 0.000 1.122 18 M CB -0.136 32.454 32.600 -0.017 0.000 1.365 18 M HN 0.365 nan 8.290 nan 0.000 0.411 19 E N -0.307 119.834 120.200 -0.099 0.000 2.072 19 E HA -0.235 4.098 4.350 -0.029 0.000 0.191 19 E C 1.863 178.366 176.600 -0.162 0.000 0.985 19 E CA 1.235 57.565 56.400 -0.117 0.000 0.801 19 E CB -0.102 29.524 29.700 -0.123 0.000 0.750 19 E HN 0.487 nan 8.360 nan 0.000 0.452 20 E N 0.347 120.387 120.200 -0.267 0.000 2.106 20 E HA -0.102 4.230 4.350 -0.029 0.000 0.192 20 E C 1.968 178.498 176.600 -0.116 0.000 0.984 20 E CA 1.247 57.495 56.400 -0.252 0.000 0.806 20 E CB -0.360 29.110 29.700 -0.383 0.000 0.750 20 E HN 0.280 nan 8.360 nan 0.000 0.458 21 G N -0.431 108.318 108.800 -0.086 0.000 2.421 21 G HA2 -0.235 3.708 3.960 -0.029 0.000 0.217 21 G HA3 -0.235 3.708 3.960 -0.029 0.000 0.217 21 G C 1.726 176.612 174.900 -0.023 0.000 1.143 21 G CA 0.422 45.503 45.100 -0.032 0.000 0.784 21 G HN 0.090 nan 8.290 nan 0.000 0.541 22 R N 0.252 120.729 120.500 -0.037 0.000 2.189 22 R HA 0.128 4.451 4.340 -0.029 0.000 0.218 22 R C 2.274 178.560 176.300 -0.024 0.000 1.074 22 R CA 0.697 56.782 56.100 -0.026 0.000 0.991 22 R CB -0.098 30.184 30.300 -0.029 0.000 0.883 22 R HN 0.092 nan 8.270 nan 0.000 0.457 23 K N -0.571 119.808 120.400 -0.036 0.000 2.243 23 K HA 0.153 4.456 4.320 -0.029 0.000 0.201 23 K C 1.128 177.720 176.600 -0.013 0.000 1.051 23 K CA 1.138 57.409 56.287 -0.028 0.000 0.970 23 K CB 0.238 32.712 32.500 -0.043 0.000 0.755 23 K HN 0.161 nan 8.250 nan 0.000 0.465 24 A N 0.808 123.622 122.820 -0.009 0.000 2.275 24 A HA 0.098 4.400 4.320 -0.029 0.000 0.212 24 A C 0.269 177.861 177.584 0.013 0.000 1.201 24 A CA 0.078 52.120 52.037 0.008 0.000 0.843 24 A CB -0.172 18.840 19.000 0.019 0.000 0.873 24 A HN 0.331 nan 8.150 nan 0.000 0.492 25 R N -0.975 119.528 120.500 0.006 0.000 2.873 25 R HA -0.125 4.197 4.340 -0.029 0.000 0.281 25 R C 0.017 176.326 176.300 0.016 0.000 0.933 25 R CA 0.703 56.808 56.100 0.008 0.000 0.712 25 R CB -1.970 28.334 30.300 0.007 0.000 1.780 25 R HN 0.883 nan 8.270 nan 0.000 0.488 26 G N -0.135 108.676 108.800 0.019 0.000 2.816 26 G HA2 0.467 4.409 3.960 -0.029 0.000 0.288 26 G HA3 0.467 4.409 3.960 -0.029 0.000 0.288 26 G C 0.758 175.673 174.900 0.025 0.000 1.334 26 G CA -0.091 45.028 45.100 0.031 0.000 0.978 26 G HN 0.484 nan 8.290 nan 0.000 0.493 27 T N -3.761 110.812 114.554 0.032 0.000 3.043 27 T HA 0.337 4.670 4.350 -0.029 0.000 0.263 27 T C 1.743 176.461 174.700 0.030 0.000 1.094 27 T CA 1.297 63.411 62.100 0.022 0.000 1.127 27 T CB 0.134 69.011 68.868 0.015 0.000 0.905 27 T HN 2.223 nan 8.240 nan 0.000 0.490 28 G N 1.817 110.647 108.800 0.051 0.000 2.184 28 G HA2 -0.231 3.711 3.960 -0.029 0.000 0.206 28 G HA3 -0.231 3.711 3.960 -0.029 0.000 0.206 28 G C 0.630 175.571 174.900 0.069 0.000 0.995 28 G CA 0.279 45.406 45.100 0.046 0.000 0.651 28 G HN 0.658 nan 8.290 nan 0.000 0.511 29 E N -0.549 119.723 120.200 0.120 0.000 2.358 29 E HA 0.088 4.421 4.350 -0.029 0.000 0.195 29 E C 2.230 178.928 176.600 0.164 0.000 1.010 29 E CA 1.072 57.570 56.400 0.162 0.000 0.856 29 E CB -0.128 29.695 29.700 0.204 0.000 0.795 29 E HN 0.520 nan 8.360 nan 0.000 0.504 30 M N 1.890 121.579 119.600 0.147 0.000 2.132 30 M HA -0.060 4.403 4.480 -0.029 0.000 0.263 30 M C 1.965 178.211 176.300 -0.089 0.000 1.065 30 M CA 1.776 57.025 55.300 -0.086 0.000 1.122 30 M CB -0.509 32.028 32.600 -0.104 0.000 1.365 30 M HN -0.052 nan 8.290 nan 0.000 0.411 31 T N 0.539 115.074 114.554 -0.032 0.000 2.746 31 T HA -0.158 4.175 4.350 -0.029 0.000 0.267 31 T C 1.746 176.417 174.700 -0.048 0.000 1.039 31 T CA 1.769 63.842 62.100 -0.045 0.000 1.142 31 T CB -0.219 68.637 68.868 -0.020 0.000 0.866 31 T HN 0.549 nan 8.240 nan 0.000 0.444 32 Q N 0.366 120.160 119.800 -0.010 0.000 2.084 32 Q HA 0.011 4.334 4.340 -0.029 0.000 0.202 32 Q C 2.378 178.355 176.000 -0.038 0.000 0.978 32 Q CA 1.049 56.853 55.803 0.003 0.000 0.844 32 Q CB -0.345 28.430 28.738 0.061 0.000 0.898 32 Q HN 0.436 nan 8.270 nan 0.000 0.426 33 L N 0.506 121.695 121.223 -0.057 0.000 1.994 33 L HA -0.199 4.123 4.340 -0.029 0.000 0.208 33 L C 2.120 178.865 176.870 -0.207 0.000 1.071 33 L CA 1.169 55.936 54.840 -0.121 0.000 0.745 33 L CB -0.110 41.857 42.059 -0.154 0.000 0.892 33 L HN 0.256 nan 8.230 nan 0.000 0.431 34 L N -0.225 120.862 121.223 -0.226 0.000 2.093 34 L HA -0.215 4.108 4.340 -0.029 0.000 0.208 34 L C 2.357 179.071 176.870 -0.260 0.000 1.085 34 L CA 0.917 55.581 54.840 -0.294 0.000 0.755 34 L CB -0.796 41.107 42.059 -0.261 0.000 0.904 34 L HN 0.369 nan 8.230 nan 0.000 0.435 35 N N -0.228 118.369 118.700 -0.170 0.000 2.104 35 N HA -0.151 4.572 4.740 -0.029 0.000 0.190 35 N C 2.056 177.492 175.510 -0.123 0.000 1.024 35 N CA 1.594 54.569 53.050 -0.124 0.000 0.853 35 N CB -0.254 38.193 38.487 -0.067 0.000 1.008 35 N HN 0.163 nan 8.380 nan 0.000 0.424 36 S N 0.921 116.543 115.700 -0.130 0.000 2.368 36 S HA -0.074 4.379 4.470 -0.029 0.000 0.225 36 S C 1.905 176.396 174.600 -0.182 0.000 1.030 36 S CA 0.472 58.593 58.200 -0.131 0.000 0.999 36 S CB -0.305 62.818 63.200 -0.128 0.000 0.844 36 S HN 0.211 nan 8.310 nan 0.000 0.459 37 L N 1.381 122.446 121.223 -0.264 0.000 2.083 37 L HA -0.071 4.251 4.340 -0.029 0.000 0.209 37 L C 2.259 178.954 176.870 -0.292 0.000 1.083 37 L CA 1.547 56.177 54.840 -0.349 0.000 0.752 37 L CB -0.895 40.834 42.059 -0.551 0.000 0.899 37 L HN 0.329 nan 8.230 nan 0.000 0.433 38 C N -1.105 118.024 119.300 -0.285 0.000 2.425 38 C HA -0.152 4.291 4.460 -0.029 0.000 0.277 38 C C 2.642 177.649 174.990 0.030 0.000 1.280 38 C CA 1.421 60.308 59.018 -0.218 0.000 1.744 38 C CB -1.219 26.392 27.740 -0.215 0.000 1.989 38 C HN 0.618 nan 8.230 nan 0.000 0.491 39 T N 0.902 115.445 114.554 -0.018 0.000 2.777 39 T HA -0.105 4.228 4.350 -0.029 0.000 0.266 39 T C 2.105 176.805 174.700 -0.000 0.000 1.040 39 T CA 1.611 63.717 62.100 0.010 0.000 1.141 39 T CB -0.352 68.501 68.868 -0.025 0.000 0.868 39 T HN 0.641 nan 8.240 nan 0.000 0.444 40 A N 0.930 123.720 122.820 -0.051 0.000 1.902 40 A HA -0.034 4.269 4.320 -0.029 0.000 0.217 40 A C 2.566 180.155 177.584 0.008 0.000 1.181 40 A CA 1.234 53.238 52.037 -0.054 0.000 0.623 40 A CB -1.001 17.926 19.000 -0.122 0.000 0.818 40 A HN 0.346 nan 8.150 nan 0.000 0.443 41 V N 0.265 120.206 119.914 0.046 0.000 2.392 41 V HA -0.289 3.814 4.120 -0.029 0.000 0.249 41 V C 2.445 178.701 176.094 0.270 0.000 1.059 41 V CA 2.384 64.805 62.300 0.201 0.000 1.051 41 V CB -0.657 31.266 31.823 0.167 0.000 0.658 41 V HN 0.551 nan 8.190 nan 0.000 0.455 42 K N 0.074 120.615 120.400 0.235 0.000 2.097 42 K HA -0.084 4.219 4.320 -0.029 0.000 0.205 42 K C 2.304 178.926 176.600 0.037 0.000 1.050 42 K CA 1.365 57.737 56.287 0.142 0.000 0.938 42 K CB -0.360 32.196 32.500 0.092 0.000 0.718 42 K HN 0.482 nan 8.250 nan 0.000 0.442 43 A N 1.497 124.325 122.820 0.014 0.000 1.898 43 A HA -0.125 4.178 4.320 -0.029 0.000 0.216 43 A C 2.103 179.643 177.584 -0.075 0.000 1.181 43 A CA 1.197 53.214 52.037 -0.032 0.000 0.620 43 A CB -0.525 18.455 19.000 -0.034 0.000 0.819 43 A HN 0.154 nan 8.150 nan 0.000 0.442 44 I N -0.849 119.670 120.570 -0.086 0.000 2.252 44 I HA -0.207 3.946 4.170 -0.029 0.000 0.245 44 I C 2.817 178.701 176.117 -0.388 0.000 1.102 44 I CA 1.443 62.614 61.300 -0.214 0.000 1.385 44 I CB -0.330 37.553 38.000 -0.195 0.000 1.064 44 I HN 0.394 nan 8.210 nan 0.000 0.414 45 S N 0.282 115.795 115.700 -0.310 0.000 2.359 45 S HA -0.209 4.244 4.470 -0.029 0.000 0.224 45 S C 2.097 176.604 174.600 -0.155 0.000 1.035 45 S CA 2.364 60.411 58.200 -0.255 0.000 1.018 45 S CB -0.357 62.896 63.200 0.089 0.000 0.876 45 S HN 0.434 nan 8.310 nan 0.000 0.448 46 T N 1.909 116.401 114.554 -0.104 0.000 2.746 46 T HA 0.013 4.345 4.350 -0.029 0.000 0.267 46 T C 2.048 176.683 174.700 -0.108 0.000 1.039 46 T CA 1.325 63.374 62.100 -0.086 0.000 1.142 46 T CB -0.663 68.165 68.868 -0.067 0.000 0.866 46 T HN 0.529 nan 8.240 nan 0.000 0.444 47 A N 0.922 123.662 122.820 -0.134 0.000 1.898 47 A HA -0.020 4.282 4.320 -0.029 0.000 0.216 47 A C 2.586 180.072 177.584 -0.164 0.000 1.181 47 A CA 1.223 53.175 52.037 -0.143 0.000 0.620 47 A CB -0.978 17.938 19.000 -0.139 0.000 0.819 47 A HN 0.345 nan 8.150 nan 0.000 0.442 48 V N -0.109 119.690 119.914 -0.192 0.000 2.295 48 V HA -0.239 3.864 4.120 -0.029 0.000 0.246 48 V C 2.603 178.649 176.094 -0.080 0.000 1.049 48 V CA 2.281 64.488 62.300 -0.155 0.000 1.024 48 V CB -0.796 30.879 31.823 -0.247 0.000 0.648 48 V HN 0.451 nan 8.190 nan 0.000 0.447 49 R N 0.942 121.396 120.500 -0.076 0.000 2.241 49 R HA -0.103 4.220 4.340 -0.029 0.000 0.224 49 R C 1.515 177.790 176.300 -0.041 0.000 1.101 49 R CA 1.027 57.108 56.100 -0.033 0.000 0.995 49 R CB -0.260 30.023 30.300 -0.029 0.000 0.870 49 R HN 0.769 nan 8.270 nan 0.000 0.463 50 K N -2.693 117.658 120.400 -0.083 0.000 2.860 50 K HA 0.424 4.726 4.320 -0.029 0.000 0.204 50 K C 0.889 177.375 176.600 -0.189 0.000 1.127 50 K CA 0.301 56.526 56.287 -0.103 0.000 1.050 50 K CB 0.755 33.197 32.500 -0.097 0.000 0.745 50 K HN -0.067 nan 8.250 nan 0.000 0.459 51 A N 1.342 124.010 122.820 -0.253 0.000 1.917 51 A HA -0.098 4.205 4.320 -0.029 0.000 0.219 51 A C 2.214 179.357 177.584 -0.735 0.000 1.182 51 A CA 2.089 53.810 52.037 -0.527 0.000 0.633 51 A CB -1.140 17.435 19.000 -0.708 0.000 0.819 51 A HN 0.572 nan 8.150 nan 0.000 0.448 52 G N -0.121 108.358 108.800 -0.535 0.000 2.418 52 G HA2 -0.142 3.801 3.960 -0.029 0.000 0.217 52 G HA3 -0.142 3.801 3.960 -0.029 0.000 0.217 52 G C 1.366 176.098 174.900 -0.281 0.000 1.158 52 G CA 1.083 46.046 45.100 -0.229 0.000 0.771 52 G HN 0.386 nan 8.290 nan 0.000 0.545 53 I N 1.738 122.150 120.570 -0.263 0.000 2.315 53 I HA -0.059 4.093 4.170 -0.029 0.000 0.248 53 I C 2.944 178.759 176.117 -0.503 0.000 1.117 53 I CA 1.146 62.259 61.300 -0.311 0.000 1.404 53 I CB -1.132 36.760 38.000 -0.180 0.000 1.071 53 I HN 0.249 nan 8.210 nan 0.000 0.419 54 A N -0.844 121.741 122.820 -0.393 0.000 2.251 54 A HA -0.029 4.274 4.320 -0.029 0.000 0.209 54 A C 0.592 178.037 177.584 -0.230 0.000 1.187 54 A CA -0.006 51.855 52.037 -0.293 0.000 0.823 54 A CB -0.756 18.132 19.000 -0.187 0.000 0.846 54 A HN 0.572 nan 8.150 nan 0.000 0.486 55 H N -1.707 117.278 119.070 -0.142 0.000 2.770 55 H HA -0.135 4.406 4.556 -0.024 0.000 0.309 55 H C 0.401 175.645 175.328 -0.140 0.000 1.206 55 H CA 1.066 57.050 56.048 -0.107 0.000 1.147 55 H CB -1.973 27.759 29.762 -0.051 0.000 1.422 55 H HN 0.520 nan 8.280 nan 0.000 0.420 56 L N -0.474 120.612 121.223 -0.230 0.000 2.628 56 L HA 0.131 4.454 4.340 -0.029 0.000 0.229 56 L C 0.691 177.464 176.870 -0.162 0.000 1.137 56 L CA 0.214 54.929 54.840 -0.208 0.000 0.909 56 L CB 0.090 41.992 42.059 -0.262 0.000 1.137 56 L HN 0.164 nan 8.230 nan 0.000 0.470 57 Y N 0.008 120.326 120.300 0.029 0.000 2.334 57 Y HA 0.609 5.142 4.550 -0.028 0.000 0.328 57 Y C 1.010 176.928 175.900 0.031 0.000 1.130 57 Y CA -0.400 57.715 58.100 0.025 0.000 1.163 57 Y CB 1.670 40.143 38.460 0.023 0.000 1.207 57 Y HN 0.053 nan 8.280 nan 0.000 0.471 58 G N 1.578 110.496 108.800 0.197 0.000 2.355 58 G HA2 0.033 3.975 3.960 -0.029 0.000 0.619 58 G HA3 0.033 3.975 3.960 -0.029 0.000 0.619 58 G C -1.338 173.610 174.900 0.080 0.000 1.337 58 G CA -0.795 44.373 45.100 0.113 0.000 0.993 58 G HN 0.866 nan 8.290 nan 0.000 0.599 59 I N -1.584 119.020 120.570 0.056 0.000 2.713 59 I HA 0.736 4.889 4.170 -0.029 0.000 0.300 59 I C 1.184 177.321 176.117 0.033 0.000 1.009 59 I CA -0.268 61.058 61.300 0.042 0.000 1.305 59 I CB 1.792 39.812 38.000 0.033 0.000 1.430 59 I HN 1.058 nan 8.210 nan 0.000 0.546 60 A N 3.209 126.045 122.820 0.027 0.000 2.195 60 A HA 0.445 4.748 4.320 -0.029 0.000 0.210 60 A C 1.578 179.170 177.584 0.014 0.000 1.165 60 A CA 0.413 52.461 52.037 0.019 0.000 0.806 60 A CB -0.531 18.479 19.000 0.017 0.000 0.847 60 A HN 1.733 nan 8.150 nan 0.000 0.482 61 G N -0.382 108.427 108.800 0.014 0.000 2.164 61 G HA2 0.007 3.950 3.960 -0.029 0.000 0.212 61 G HA3 0.007 3.950 3.960 -0.029 0.000 0.212 61 G C 0.076 174.980 174.900 0.007 0.000 1.031 61 G CA 0.609 45.715 45.100 0.010 0.000 0.730 61 G HN 1.829 nan 8.290 nan 0.000 0.501 62 S N -1.907 113.796 115.700 0.006 0.000 2.615 62 S HA 0.861 5.314 4.470 -0.029 0.000 0.269 62 S C -0.769 173.831 174.600 -0.001 0.000 1.161 62 S CA -0.011 58.190 58.200 0.001 0.000 0.817 62 S CB 2.526 65.725 63.200 -0.002 0.000 1.131 62 S HN 0.863 nan 8.310 nan 0.000 0.467 63 T N 2.385 116.934 114.554 -0.008 0.000 2.886 63 T HA 0.626 4.959 4.350 -0.029 0.000 0.292 63 T C -0.396 174.286 174.700 -0.031 0.000 1.012 63 T CA -0.762 61.330 62.100 -0.013 0.000 0.982 63 T CB 1.267 70.130 68.868 -0.009 0.000 1.018 63 T HN 0.863 nan 8.240 nan 0.000 0.451 64 N N 1.026 119.699 118.700 -0.045 0.000 2.405 64 N HA 0.266 4.989 4.740 -0.029 0.000 0.269 64 N C 1.287 176.729 175.510 -0.114 0.000 1.249 64 N CA -0.814 52.184 53.050 -0.087 0.000 0.974 64 N CB -0.266 38.156 38.487 -0.108 0.000 1.204 64 N HN 0.175 nan 8.380 nan 0.000 0.565 65 V N -0.495 119.295 119.914 -0.207 0.000 2.324 65 V HA -0.261 3.842 4.120 -0.029 0.000 0.250 65 V C 1.997 178.008 176.094 -0.139 0.000 1.060 65 V CA 2.437 64.608 62.300 -0.215 0.000 1.042 65 V CB -1.252 30.306 31.823 -0.442 0.000 0.650 65 V HN 0.831 nan 8.190 nan 0.000 0.450 66 T N -0.705 113.768 114.554 -0.135 0.000 2.962 66 T HA 0.098 4.431 4.350 -0.029 0.000 0.270 66 T C 1.496 176.183 174.700 -0.023 0.000 1.088 66 T CA 1.382 63.456 62.100 -0.044 0.000 1.127 66 T CB -0.097 68.771 68.868 0.001 0.000 0.883 66 T HN 0.862 nan 8.240 nan 0.000 0.493 67 G N 1.423 110.204 108.800 -0.030 0.000 2.179 67 G HA2 -0.166 3.777 3.960 -0.029 0.000 0.220 67 G HA3 -0.166 3.777 3.960 -0.029 0.000 0.220 67 G C -0.445 174.456 174.900 0.002 0.000 0.990 67 G CA -0.249 44.844 45.100 -0.011 0.000 0.646 67 G HN 0.441 nan 8.290 nan 0.000 0.517 68 D N 0.463 120.863 120.400 0.001 0.000 2.372 68 D HA 0.434 5.057 4.640 -0.029 0.000 0.243 68 D C 0.656 176.963 176.300 0.011 0.000 1.121 68 D CA 0.165 54.174 54.000 0.015 0.000 0.898 68 D CB 0.997 41.810 40.800 0.021 0.000 1.202 68 D HN 0.278 nan 8.370 nan 0.000 0.428 69 Q N 1.266 121.078 119.800 0.021 0.000 2.307 69 Q HA 0.221 4.544 4.340 -0.029 0.000 0.259 69 Q C -1.008 175.005 176.000 0.022 0.000 0.998 69 Q CA -0.367 55.448 55.803 0.020 0.000 0.923 69 Q CB 0.618 29.371 28.738 0.026 0.000 1.196 69 Q HN 0.183 nan 8.270 nan 0.000 0.416 70 V N 4.727 124.650 119.914 0.015 0.000 2.655 70 V HA 0.086 4.189 4.120 -0.029 0.000 0.300 70 V C 0.220 176.331 176.094 0.028 0.000 1.044 70 V CA 0.034 62.344 62.300 0.017 0.000 1.095 70 V CB 0.736 32.563 31.823 0.008 0.000 0.952 70 V HN 0.662 nan 8.190 nan 0.000 0.485 71 K N 2.994 123.416 120.400 0.036 0.000 2.185 71 K HA 0.471 4.774 4.320 -0.029 0.000 0.240 71 K C 0.884 177.509 176.600 0.042 0.000 0.983 71 K CA -0.765 55.551 56.287 0.048 0.000 0.873 71 K CB 1.019 33.559 32.500 0.066 0.000 1.118 71 K HN 0.416 nan 8.250 nan 0.000 0.441 72 K N 0.482 120.909 120.400 0.046 0.000 2.074 72 K HA -0.120 4.183 4.320 -0.029 0.000 0.209 72 K C 1.606 178.217 176.600 0.018 0.000 1.048 72 K CA 1.432 57.736 56.287 0.028 0.000 0.926 72 K CB -0.182 32.334 32.500 0.025 0.000 0.713 72 K HN 0.331 nan 8.250 nan 0.000 0.444 73 L N 1.018 122.258 121.223 0.027 0.000 2.275 73 L HA -0.172 4.150 4.340 -0.029 0.000 0.215 73 L C 1.731 178.617 176.870 0.027 0.000 1.119 73 L CA 0.730 55.578 54.840 0.013 0.000 0.790 73 L CB -0.294 41.780 42.059 0.026 0.000 0.919 73 L HN 0.203 nan 8.230 nan 0.000 0.443 74 D N -0.398 120.026 120.400 0.040 0.000 2.097 74 D HA -0.140 4.483 4.640 -0.029 0.000 0.197 74 D C 2.300 178.623 176.300 0.039 0.000 0.984 74 D CA 1.159 55.186 54.000 0.045 0.000 0.826 74 D CB -0.009 40.814 40.800 0.037 0.000 0.973 74 D HN 0.097 nan 8.370 nan 0.000 0.460 75 V N 1.348 121.278 119.914 0.027 0.000 2.307 75 V HA -0.204 3.899 4.120 -0.029 0.000 0.245 75 V C 2.492 178.597 176.094 0.018 0.000 1.045 75 V CA 1.038 63.351 62.300 0.022 0.000 1.024 75 V CB -0.474 31.358 31.823 0.014 0.000 0.651 75 V HN 0.128 nan 8.190 nan 0.000 0.449 76 L N 1.352 122.578 121.223 0.006 0.000 1.989 76 L HA -0.175 4.148 4.340 -0.029 0.000 0.211 76 L C 2.723 179.591 176.870 -0.004 0.000 1.071 76 L CA 2.719 57.554 54.840 -0.008 0.000 0.749 76 L CB -0.996 41.046 42.059 -0.028 0.000 0.890 76 L HN 0.512 nan 8.230 nan 0.000 0.431 77 S N -0.802 114.903 115.700 0.008 0.000 2.368 77 S HA -0.233 4.219 4.470 -0.029 0.000 0.225 77 S C 1.956 176.587 174.600 0.050 0.000 1.030 77 S CA 1.355 59.569 58.200 0.023 0.000 0.999 77 S CB -1.147 62.087 63.200 0.056 0.000 0.844 77 S HN 0.615 nan 8.310 nan 0.000 0.459 78 N N 2.204 120.958 118.700 0.089 0.000 2.084 78 N HA -0.120 4.603 4.740 -0.029 0.000 0.190 78 N C 1.248 176.816 175.510 0.097 0.000 1.030 78 N CA 1.861 55.005 53.050 0.157 0.000 0.849 78 N CB -0.544 38.020 38.487 0.129 0.000 1.012 78 N HN 0.346 nan 8.380 nan 0.000 0.423 79 D N -0.012 120.415 120.400 0.044 0.000 2.117 79 D HA -0.110 4.513 4.640 -0.029 0.000 0.197 79 D C 2.043 178.332 176.300 -0.017 0.000 0.987 79 D CA 0.669 54.678 54.000 0.016 0.000 0.829 79 D CB -0.338 40.465 40.800 0.004 0.000 0.961 79 D HN 0.309 nan 8.370 nan 0.000 0.460 80 L N 0.216 121.420 121.223 -0.032 0.000 2.017 80 L HA -0.160 4.163 4.340 -0.029 0.000 0.208 80 L C 2.542 179.344 176.870 -0.114 0.000 1.073 80 L CA 0.710 55.513 54.840 -0.062 0.000 0.745 80 L CB -0.320 41.705 42.059 -0.056 0.000 0.894 80 L HN -0.046 nan 8.230 nan 0.000 0.432 81 V N -0.024 119.794 119.914 -0.161 0.000 2.358 81 V HA -0.284 3.818 4.120 -0.029 0.000 0.246 81 V C 2.291 178.186 176.094 -0.331 0.000 1.047 81 V CA 1.756 63.844 62.300 -0.353 0.000 1.035 81 V CB -0.322 31.096 31.823 -0.676 0.000 0.658 81 V HN 0.314 nan 8.190 nan 0.000 0.452 82 I N 0.445 120.923 120.570 -0.154 0.000 2.226 82 I HA -0.235 3.918 4.170 -0.029 0.000 0.245 82 I C 2.425 178.500 176.117 -0.070 0.000 1.100 82 I CA 1.505 62.785 61.300 -0.032 0.000 1.374 82 I CB -0.525 37.526 38.000 0.086 0.000 1.057 82 I HN 0.375 nan 8.210 nan 0.000 0.413 83 N N 0.674 119.329 118.700 -0.075 0.000 2.142 83 N HA -0.135 4.588 4.740 -0.029 0.000 0.186 83 N C 1.982 177.422 175.510 -0.117 0.000 1.023 83 N CA 1.852 54.852 53.050 -0.083 0.000 0.852 83 N CB -0.384 38.064 38.487 -0.066 0.000 0.998 83 N HN 0.401 nan 8.380 nan 0.000 0.424 84 V N -0.679 119.155 119.914 -0.133 0.000 2.453 84 V HA -0.053 4.049 4.120 -0.029 0.000 0.247 84 V C 2.217 178.212 176.094 -0.164 0.000 1.048 84 V CA 1.128 63.342 62.300 -0.144 0.000 1.049 84 V CB -0.851 30.884 31.823 -0.146 0.000 0.672 84 V HN 0.099 nan 8.190 nan 0.000 0.457 85 L N -0.386 120.731 121.223 -0.177 0.000 2.056 85 L HA -0.085 4.238 4.340 -0.029 0.000 0.207 85 L C 2.912 179.703 176.870 -0.131 0.000 1.078 85 L CA 1.926 56.673 54.840 -0.153 0.000 0.749 85 L CB -0.598 41.369 42.059 -0.153 0.000 0.901 85 L HN 0.281 nan 8.230 nan 0.000 0.433 86 K N 0.167 120.488 120.400 -0.132 0.000 2.026 86 K HA -0.156 4.147 4.320 -0.029 0.000 0.208 86 K C 2.199 178.617 176.600 -0.303 0.000 1.048 86 K CA 1.868 58.062 56.287 -0.155 0.000 0.929 86 K CB -0.234 32.194 32.500 -0.119 0.000 0.713 86 K HN 0.341 nan 8.250 nan 0.000 0.439 87 S N 0.608 116.118 115.700 -0.317 0.000 2.555 87 S HA -0.081 4.372 4.470 -0.029 0.000 0.230 87 S C 1.866 176.145 174.600 -0.536 0.000 0.978 87 S CA 1.108 59.015 58.200 -0.488 0.000 0.934 87 S CB -0.225 62.812 63.200 -0.271 0.000 0.766 87 S HN 0.292 nan 8.310 nan 0.000 0.533 88 S N 0.873 116.392 115.700 -0.301 0.000 2.453 88 S HA 0.040 4.493 4.470 -0.029 0.000 0.231 88 S C 0.704 175.339 174.600 0.058 0.000 1.005 88 S CA 0.313 58.450 58.200 -0.105 0.000 0.949 88 S CB -1.137 62.023 63.200 -0.067 0.000 0.774 88 S HN 0.535 nan 8.310 nan 0.000 0.510 89 F N -0.186 119.767 119.950 0.005 0.000 3.018 89 F HA -0.235 4.274 4.527 -0.029 0.000 0.287 89 F C 1.164 176.983 175.800 0.032 0.000 0.813 89 F CA 0.289 58.297 58.000 0.013 0.000 1.209 89 F CB -1.771 37.233 39.000 0.007 0.000 1.321 89 F HN 0.440 nan 8.300 nan 0.000 0.477 90 A N -1.263 121.656 122.820 0.166 0.000 2.551 90 A HA 0.521 4.824 4.320 -0.029 0.000 0.252 90 A C 0.870 178.578 177.584 0.208 0.000 1.199 90 A CA 0.732 52.888 52.037 0.197 0.000 0.972 90 A CB 0.278 19.404 19.000 0.210 0.000 1.153 90 A HN 0.440 nan 8.150 nan 0.000 0.559 91 T N -3.942 110.687 114.554 0.126 0.000 2.916 91 T HA 0.469 4.801 4.350 -0.029 0.000 0.292 91 T C 0.551 175.300 174.700 0.081 0.000 1.055 91 T CA -0.012 62.162 62.100 0.123 0.000 1.009 91 T CB 1.427 70.352 68.868 0.094 0.000 1.118 91 T HN 0.704 nan 8.240 nan 0.000 0.497 92 C N 0.275 119.624 119.300 0.082 0.000 3.480 92 C HA 0.671 5.113 4.460 -0.029 0.000 0.480 92 C C -0.082 174.943 174.990 0.057 0.000 1.410 92 C CA -0.350 58.702 59.018 0.056 0.000 2.172 92 C CB -0.583 27.181 27.740 0.040 0.000 3.162 92 C HN 0.677 nan 8.230 nan 0.000 0.635 93 V N 2.384 122.345 119.914 0.078 0.000 2.623 93 V HA 0.552 4.655 4.120 -0.029 0.000 0.304 93 V C -0.903 175.256 176.094 0.109 0.000 1.054 93 V CA -0.184 62.160 62.300 0.074 0.000 0.882 93 V CB 1.833 33.689 31.823 0.056 0.000 1.002 93 V HN 0.394 nan 8.190 nan 0.000 0.424 94 L N 4.757 126.043 121.223 0.106 0.000 2.365 94 L HA 0.780 5.102 4.340 -0.029 0.000 0.273 94 L C -0.928 175.978 176.870 0.060 0.000 1.000 94 L CA -0.930 54.006 54.840 0.160 0.000 0.819 94 L CB 2.257 44.461 42.059 0.241 0.000 1.284 94 L HN 0.339 nan 8.230 nan 0.000 0.418 95 V N 1.611 121.522 119.914 -0.005 0.000 2.483 95 V HA 0.515 4.618 4.120 -0.029 0.000 0.297 95 V C -0.334 175.454 176.094 -0.509 0.000 1.027 95 V CA -0.300 61.913 62.300 -0.145 0.000 0.855 95 V CB 1.958 33.757 31.823 -0.039 0.000 0.995 95 V HN 0.819 nan 8.190 nan 0.000 0.424 96 S N 2.403 117.741 115.700 -0.604 0.000 2.542 96 S HA 0.382 4.835 4.470 -0.029 0.000 0.293 96 S C 0.766 174.968 174.600 -0.662 0.000 1.089 96 S CA -0.469 57.127 58.200 -1.007 0.000 0.961 96 S CB 2.074 64.707 63.200 -0.945 0.000 1.062 96 S HN 0.891 nan 8.310 nan 0.000 0.483 97 E N 1.448 121.045 120.200 -1.006 0.000 2.160 97 E HA -0.142 4.190 4.350 -0.029 0.000 0.195 97 E C 0.419 176.860 176.600 -0.264 0.000 0.991 97 E CA 1.153 57.104 56.400 -0.749 0.000 0.810 97 E CB 0.076 29.391 29.700 -0.643 0.000 0.742 97 E HN 0.617 nan 8.360 nan 0.000 0.466 98 E N 0.911 120.973 120.200 -0.229 0.000 2.489 98 E HA 0.055 4.388 4.350 -0.029 0.000 0.193 98 E C -0.495 176.059 176.600 -0.077 0.000 1.057 98 E CA 0.327 56.658 56.400 -0.115 0.000 0.866 98 E CB 0.182 29.846 29.700 -0.059 0.000 0.916 98 E HN 0.235 nan 8.360 nan 0.000 0.500 99 D N 0.538 120.901 120.400 -0.062 0.000 2.502 99 D HA 0.083 4.706 4.640 -0.029 0.000 0.249 99 D C 0.872 177.231 176.300 0.098 0.000 1.092 99 D CA -0.314 53.685 54.000 -0.001 0.000 0.839 99 D CB 2.295 43.087 40.800 -0.012 0.000 1.264 99 D HN -0.147 nan 8.370 nan 0.000 0.511 100 K N 2.086 122.521 120.400 0.060 0.000 2.020 100 K HA -0.176 4.127 4.320 -0.029 0.000 0.212 100 K C 0.100 176.827 176.600 0.213 0.000 1.050 100 K CA 1.371 57.720 56.287 0.103 0.000 0.929 100 K CB 0.217 32.738 32.500 0.035 0.000 0.714 100 K HN 0.330 nan 8.250 nan 0.000 0.443 101 N N -1.267 117.499 118.700 0.111 0.000 2.402 101 N HA 0.359 5.082 4.740 -0.029 0.000 0.294 101 N C -1.508 174.020 175.510 0.031 0.000 1.203 101 N CA -0.488 52.603 53.050 0.067 0.000 0.838 101 N CB 1.738 40.249 38.487 0.040 0.000 1.306 101 N HN 0.223 nan 8.380 nan 0.000 0.510 102 A N 0.625 123.445 122.820 0.000 0.000 2.483 102 A HA 0.270 4.573 4.320 -0.029 0.000 0.238 102 A C -0.171 177.420 177.584 0.012 0.000 1.070 102 A CA 0.116 52.148 52.037 -0.008 0.000 0.770 102 A CB -0.321 18.670 19.000 -0.014 0.000 1.008 102 A HN 0.617 nan 8.150 nan 0.000 0.497 103 I N 2.998 123.582 120.570 0.024 0.000 2.321 103 I HA 0.183 4.335 4.170 -0.029 0.000 0.291 103 I C -0.486 175.654 176.117 0.038 0.000 0.998 103 I CA -0.417 60.904 61.300 0.035 0.000 1.227 103 I CB 1.040 39.072 38.000 0.054 0.000 1.368 103 I HN 0.386 nan 8.210 nan 0.000 0.466 104 I N 7.466 128.053 120.570 0.028 0.000 2.315 104 I HA 0.198 4.351 4.170 -0.029 0.000 0.291 104 I C 0.398 176.530 176.117 0.025 0.000 1.006 104 I CA -0.534 60.782 61.300 0.027 0.000 1.265 104 I CB 1.090 39.102 38.000 0.019 0.000 1.387 104 I HN 0.154 nan 8.210 nan 0.000 0.475 105 V N 6.581 126.512 119.914 0.028 0.000 2.740 105 V HA -0.016 4.086 4.120 -0.029 0.000 0.303 105 V C 0.974 177.079 176.094 0.018 0.000 1.054 105 V CA -0.632 61.679 62.300 0.018 0.000 1.106 105 V CB 0.386 32.220 31.823 0.018 0.000 0.957 105 V HN 0.873 nan 8.190 nan 0.000 0.486 106 E N 5.787 125.994 120.200 0.012 0.000 2.413 106 E HA 0.038 4.371 4.350 -0.029 0.000 0.263 106 E C -1.995 174.625 176.600 0.033 0.000 1.015 106 E CA -1.182 55.229 56.400 0.019 0.000 0.916 106 E CB 0.426 30.135 29.700 0.015 0.000 0.947 106 E HN 0.380 nan 8.360 nan 0.000 0.440 107 P HA -0.267 nan 4.420 nan 0.000 0.219 107 P C 0.613 177.951 177.300 0.064 0.000 1.158 107 P CA 1.908 65.033 63.100 0.041 0.000 0.895 107 P CB 0.123 31.842 31.700 0.030 0.000 0.792 108 E N -0.399 119.846 120.200 0.074 0.000 2.085 108 E HA -0.178 4.154 4.350 -0.029 0.000 0.194 108 E C 1.365 178.100 176.600 0.225 0.000 0.994 108 E CA 1.378 57.849 56.400 0.118 0.000 0.801 108 E CB -0.557 29.209 29.700 0.111 0.000 0.743 108 E HN 0.357 nan 8.360 nan 0.000 0.453 109 K N 0.323 120.838 120.400 0.192 0.000 2.397 109 K HA 0.161 4.464 4.320 -0.029 0.000 0.202 109 K C 0.190 176.887 176.600 0.162 0.000 1.022 109 K CA -0.293 56.131 56.287 0.228 0.000 1.141 109 K CB 0.483 32.881 32.500 -0.171 0.000 0.857 109 K HN -0.068 nan 8.250 nan 0.000 0.514 110 R N 1.267 121.847 120.500 0.133 0.000 2.489 110 R HA 0.092 4.415 4.340 -0.029 0.000 0.287 110 R C 0.042 176.404 176.300 0.102 0.000 1.053 110 R CA 0.084 56.237 56.100 0.089 0.000 1.036 110 R CB 0.476 30.811 30.300 0.059 0.000 0.966 110 R HN 0.212 nan 8.270 nan 0.000 0.432 111 G N 1.836 110.686 108.800 0.084 0.000 3.016 111 G HA2 0.175 4.118 3.960 -0.029 0.000 0.270 111 G HA3 0.175 4.118 3.960 -0.029 0.000 0.270 111 G C -0.317 174.585 174.900 0.003 0.000 1.352 111 G CA -0.630 44.513 45.100 0.071 0.000 1.060 111 G HN 0.704 nan 8.290 nan 0.000 0.538 112 K N -1.447 118.895 120.400 -0.098 0.000 2.404 112 K HA 0.222 4.524 4.320 -0.029 0.000 0.194 112 K C -0.673 175.753 176.600 -0.290 0.000 1.023 112 K CA 0.054 56.202 56.287 -0.232 0.000 1.094 112 K CB 0.104 32.385 32.500 -0.364 0.000 0.841 112 K HN 0.320 nan 8.250 nan 0.000 0.523 113 Y N 0.929 121.258 120.300 0.049 0.000 2.419 113 Y HA 0.371 4.905 4.550 -0.028 0.000 0.328 113 Y C 0.004 175.951 175.900 0.079 0.000 1.162 113 Y CA -1.285 56.852 58.100 0.062 0.000 1.174 113 Y CB 1.772 40.258 38.460 0.044 0.000 1.228 113 Y HN -0.310 nan 8.280 nan 0.000 0.473 114 V N 3.556 123.658 119.914 0.314 0.000 2.417 114 V HA 0.517 4.619 4.120 -0.029 0.000 0.291 114 V C -0.773 175.492 176.094 0.286 0.000 1.024 114 V CA -0.874 61.575 62.300 0.249 0.000 0.861 114 V CB 1.513 33.467 31.823 0.218 0.000 0.985 114 V HN 0.506 nan 8.190 nan 0.000 0.436 115 V N 3.560 123.624 119.914 0.251 0.000 2.487 115 V HA 0.425 4.527 4.120 -0.029 0.000 0.298 115 V C -0.302 175.995 176.094 0.338 0.000 1.028 115 V CA -0.499 61.968 62.300 0.278 0.000 0.860 115 V CB 1.719 33.682 31.823 0.234 0.000 0.991 115 V HN 0.953 nan 8.190 nan 0.000 0.427 116 C N 6.355 125.858 119.300 0.339 0.000 2.303 116 C HA 0.872 5.315 4.460 -0.029 0.000 0.326 116 C C -0.219 174.995 174.990 0.373 0.000 1.285 116 C CA -0.787 58.402 59.018 0.285 0.000 1.675 116 C CB -0.384 27.535 27.740 0.299 0.000 2.289 116 C HN 0.846 nan 8.230 nan 0.000 0.512 117 F N 0.521 120.573 119.950 0.169 0.000 2.626 117 F HA 0.698 5.209 4.527 -0.027 0.000 0.311 117 F C -0.951 174.849 175.800 -0.000 0.000 1.088 117 F CA -1.125 56.964 58.000 0.149 0.000 0.949 117 F CB 1.110 40.186 39.000 0.128 0.000 1.322 117 F HN 0.327 nan 8.300 nan 0.000 0.461 118 D N 3.610 124.166 120.400 0.261 0.000 2.461 118 D HA 0.353 4.976 4.640 -0.029 0.000 0.240 118 D C -1.773 174.693 176.300 0.277 0.000 1.094 118 D CA -2.696 51.368 54.000 0.107 0.000 0.868 118 D CB 1.798 42.724 40.800 0.210 0.000 1.062 118 D HN 0.298 nan 8.370 nan 0.000 0.530 119 P HA -0.104 nan 4.420 nan 0.000 0.216 119 P C 0.290 177.723 177.300 0.222 0.000 1.153 119 P CA 0.506 63.799 63.100 0.320 0.000 0.858 119 P CB 0.761 32.640 31.700 0.299 0.000 0.789 120 L N -0.123 121.203 121.223 0.171 0.000 2.504 120 L HA 0.465 4.787 4.340 -0.029 0.000 0.265 120 L C -1.380 175.571 176.870 0.136 0.000 0.975 120 L CA -0.813 54.128 54.840 0.169 0.000 0.864 120 L CB 1.595 43.731 42.059 0.127 0.000 1.212 120 L HN -0.303 nan 8.230 nan 0.000 0.416 121 D N 3.469 123.951 120.400 0.138 0.000 2.177 121 D HA 0.674 5.297 4.640 -0.029 0.000 0.247 121 D C 0.741 177.086 176.300 0.075 0.000 1.063 121 D CA 0.870 54.925 54.000 0.093 0.000 0.867 121 D CB 1.444 42.281 40.800 0.061 0.000 1.168 121 D HN 0.879 nan 8.370 nan 0.000 0.445 122 G N 2.382 111.219 108.800 0.062 0.000 2.226 122 G HA2 -0.258 3.685 3.960 -0.029 0.000 0.176 122 G HA3 -0.258 3.685 3.960 -0.029 0.000 0.176 122 G C 1.030 175.968 174.900 0.064 0.000 1.042 122 G CA 0.423 45.553 45.100 0.050 0.000 0.732 122 G HN 0.525 nan 8.290 nan 0.000 0.494 123 S N 0.291 116.033 115.700 0.070 0.000 2.372 123 S HA -0.232 4.221 4.470 -0.029 0.000 0.227 123 S C 2.837 177.473 174.600 0.060 0.000 1.044 123 S CA 2.881 61.122 58.200 0.069 0.000 1.050 123 S CB -0.273 62.966 63.200 0.066 0.000 0.901 123 S HN 1.869 nan 8.310 nan 0.000 0.447 124 S N 0.627 116.365 115.700 0.063 0.000 2.474 124 S HA 0.065 4.518 4.470 -0.029 0.000 0.235 124 S C 1.429 176.050 174.600 0.035 0.000 0.997 124 S CA 0.863 59.096 58.200 0.055 0.000 0.949 124 S CB -0.404 62.842 63.200 0.078 0.000 0.766 124 S HN 0.543 nan 8.310 nan 0.000 0.517 125 N N 0.817 119.536 118.700 0.033 0.000 2.280 125 N HA 0.352 5.074 4.740 -0.029 0.000 0.192 125 N C 1.273 176.788 175.510 0.008 0.000 1.109 125 N CA 0.122 53.181 53.050 0.015 0.000 0.855 125 N CB -0.113 38.383 38.487 0.014 0.000 0.974 125 N HN 0.461 nan 8.380 nan 0.000 0.482 126 I N 1.083 121.668 120.570 0.025 0.000 2.099 126 I HA -0.280 3.873 4.170 -0.029 0.000 0.239 126 I C 1.324 177.383 176.117 -0.097 0.000 1.066 126 I CA 1.375 62.699 61.300 0.041 0.000 1.324 126 I CB -0.155 37.906 38.000 0.103 0.000 1.037 126 I HN -0.049 nan 8.210 nan 0.000 0.401 127 D N 0.435 120.731 120.400 -0.175 0.000 2.263 127 D HA -0.133 4.490 4.640 -0.029 0.000 0.208 127 D C 1.816 177.915 176.300 -0.336 0.000 0.971 127 D CA 1.159 54.918 54.000 -0.401 0.000 0.867 127 D CB -0.326 40.334 40.800 -0.233 0.000 0.929 127 D HN 0.537 nan 8.370 nan 0.000 0.492 128 C N -0.827 118.370 119.300 -0.172 0.000 2.693 128 C HA 0.425 4.867 4.460 -0.029 0.000 0.286 128 C C 0.976 175.915 174.990 -0.084 0.000 1.277 128 C CA -0.723 58.226 59.018 -0.114 0.000 1.705 128 C CB -1.294 26.412 27.740 -0.057 0.000 1.879 128 C HN 0.154 nan 8.230 nan 0.000 0.607 129 L N -0.189 120.975 121.223 -0.098 0.000 4.001 129 L HA -0.157 4.166 4.340 -0.029 0.000 0.413 129 L C 0.464 177.341 176.870 0.011 0.000 1.185 129 L CA 0.549 55.377 54.840 -0.020 0.000 0.963 129 L CB -2.328 39.727 42.059 -0.006 0.000 1.976 129 L HN 0.471 nan 8.230 nan 0.000 0.939 130 V N -0.786 119.131 119.914 0.005 0.000 2.904 130 V HA 0.364 4.467 4.120 -0.029 0.000 0.305 130 V C 1.290 177.403 176.094 0.032 0.000 1.067 130 V CA -0.295 62.012 62.300 0.013 0.000 1.044 130 V CB 1.760 33.583 31.823 0.000 0.000 1.050 130 V HN 0.346 nan 8.190 nan 0.000 0.475 131 S N 4.048 119.764 115.700 0.026 0.000 2.573 131 S HA 0.206 4.659 4.470 -0.029 0.000 0.297 131 S C -0.089 174.540 174.600 0.047 0.000 1.280 131 S CA 0.215 58.438 58.200 0.039 0.000 1.061 131 S CB -0.362 62.838 63.200 0.001 0.000 0.812 131 S HN 0.560 nan 8.310 nan 0.000 0.500 132 I N -1.106 119.531 120.570 0.112 0.000 3.466 132 I HA 1.046 5.199 4.170 -0.029 0.000 0.311 132 I C 0.307 176.526 176.117 0.170 0.000 1.155 132 I CA -1.260 60.124 61.300 0.139 0.000 0.959 132 I CB 1.899 40.012 38.000 0.189 0.000 1.332 132 I HN 0.682 nan 8.210 nan 0.000 0.483 133 G N 0.148 109.056 108.800 0.181 0.000 2.494 133 G HA2 0.598 4.541 3.960 -0.029 0.000 0.308 133 G HA3 0.598 4.541 3.960 -0.029 0.000 0.308 133 G C -1.712 173.286 174.900 0.164 0.000 1.263 133 G CA -0.424 44.667 45.100 -0.014 0.000 0.840 133 G HN 0.692 nan 8.290 nan 0.000 0.479 134 T N 0.525 115.126 114.554 0.078 0.000 2.971 134 T HA 0.609 4.941 4.350 -0.029 0.000 0.304 134 T C -0.707 174.137 174.700 0.240 0.000 1.038 134 T CA -0.151 62.078 62.100 0.214 0.000 1.007 134 T CB 1.304 70.330 68.868 0.265 0.000 1.055 134 T HN 0.495 nan 8.240 nan 0.000 0.451 135 I N 4.087 124.814 120.570 0.262 0.000 2.474 135 I HA 0.732 4.885 4.170 -0.029 0.000 0.294 135 I C -0.894 175.421 176.117 0.331 0.000 1.005 135 I CA -1.140 60.292 61.300 0.219 0.000 1.113 135 I CB 1.511 39.590 38.000 0.131 0.000 1.289 135 I HN 0.647 nan 8.210 nan 0.000 0.436 136 F N 2.596 122.635 119.950 0.148 0.000 2.601 136 F HA 0.929 5.439 4.527 -0.029 0.000 0.309 136 F C -0.417 175.412 175.800 0.049 0.000 1.089 136 F CA -0.987 57.092 58.000 0.133 0.000 0.940 136 F CB 1.565 40.602 39.000 0.063 0.000 1.273 136 F HN 0.413 nan 8.300 nan 0.000 0.450 137 G N 2.586 111.485 108.800 0.164 0.000 2.643 137 G HA2 0.684 4.626 3.960 -0.029 0.000 0.305 137 G HA3 0.684 4.626 3.960 -0.029 0.000 0.305 137 G C -1.815 173.044 174.900 -0.069 0.000 1.387 137 G CA -0.921 44.129 45.100 -0.084 0.000 0.982 137 G HN 0.792 nan 8.290 nan 0.000 0.501 138 I N 1.472 121.886 120.570 -0.260 0.000 2.433 138 I HA 0.442 4.595 4.170 -0.029 0.000 0.292 138 I C -0.980 174.918 176.117 -0.365 0.000 1.001 138 I CA -0.826 60.362 61.300 -0.187 0.000 1.119 138 I CB 1.886 39.791 38.000 -0.158 0.000 1.289 138 I HN 0.383 nan 8.210 nan 0.000 0.438 139 Y N 3.979 124.337 120.300 0.096 0.000 2.598 139 Y HA 0.570 5.104 4.550 -0.028 0.000 0.340 139 Y C 0.041 176.091 175.900 0.251 0.000 1.038 139 Y CA -0.885 57.284 58.100 0.116 0.000 1.100 139 Y CB 1.619 40.119 38.460 0.066 0.000 1.281 139 Y HN 0.406 nan 8.280 nan 0.000 0.488 140 R N 1.967 122.682 120.500 0.359 0.000 2.346 140 R HA 0.281 4.604 4.340 -0.029 0.000 0.311 140 R C -0.601 175.757 176.300 0.097 0.000 0.983 140 R CA -0.865 55.342 56.100 0.179 0.000 0.880 140 R CB 0.869 31.236 30.300 0.112 0.000 1.100 140 R HN 0.685 nan 8.270 nan 0.000 0.453 141 K N 3.711 124.121 120.400 0.017 0.000 2.447 141 K HA -0.048 4.254 4.320 -0.029 0.000 0.281 141 K C 0.748 177.344 176.600 -0.007 0.000 1.031 141 K CA -0.006 56.286 56.287 0.008 0.000 1.019 141 K CB 0.539 33.032 32.500 -0.013 0.000 0.918 141 K HN 0.705 nan 8.250 nan 0.000 0.476 142 N N 2.173 120.873 118.700 0.000 0.000 2.349 142 N HA -0.073 4.650 4.740 -0.029 0.000 0.180 142 N C -0.037 175.467 175.510 -0.010 0.000 1.024 142 N CA 0.102 53.151 53.050 -0.003 0.000 0.869 142 N CB -0.358 38.130 38.487 0.001 0.000 1.022 142 N HN 0.280 nan 8.380 nan 0.000 0.433 143 S N 0.213 115.905 115.700 -0.013 0.000 2.572 143 S HA 0.052 4.505 4.470 -0.029 0.000 0.262 143 S C 1.381 175.973 174.600 -0.013 0.000 1.375 143 S CA 0.773 58.965 58.200 -0.013 0.000 0.996 143 S CB 0.698 63.889 63.200 -0.014 0.000 0.892 143 S HN 0.708 nan 8.310 nan 0.000 0.562 144 T N -2.507 112.040 114.554 -0.011 0.000 2.971 144 T HA 0.150 4.483 4.350 -0.029 0.000 0.252 144 T C 0.086 174.781 174.700 -0.009 0.000 1.022 144 T CA -0.007 62.087 62.100 -0.010 0.000 0.980 144 T CB -0.362 68.501 68.868 -0.009 0.000 1.044 144 T HN 0.640 nan 8.240 nan 0.000 0.501 145 D N 1.589 121.984 120.400 -0.008 0.000 2.414 145 D HA 0.246 4.868 4.640 -0.029 0.000 0.251 145 D C 0.161 176.458 176.300 -0.005 0.000 1.252 145 D CA -0.644 53.352 54.000 -0.006 0.000 0.999 145 D CB 0.287 41.083 40.800 -0.006 0.000 1.093 145 D HN -0.023 nan 8.370 nan 0.000 0.515 146 E N 0.498 120.696 120.200 -0.002 0.000 2.437 146 E HA 0.094 4.427 4.350 -0.029 0.000 0.263 146 E C -1.815 174.785 176.600 0.000 0.000 1.030 146 E CA -1.157 55.243 56.400 0.000 0.000 0.934 146 E CB -0.295 29.406 29.700 0.002 0.000 0.943 146 E HN 0.423 nan 8.360 nan 0.000 0.444 147 P HA -0.016 nan 4.420 nan 0.000 0.267 147 P C -0.562 176.741 177.300 0.005 0.000 1.205 147 P CA 0.147 63.250 63.100 0.006 0.000 0.765 147 P CB 0.714 32.422 31.700 0.014 0.000 0.828 148 S N 0.545 116.245 115.700 -0.000 0.000 2.705 148 S HA 0.229 4.681 4.470 -0.029 0.000 0.280 148 S C 1.004 175.598 174.600 -0.010 0.000 1.174 148 S CA -0.720 57.478 58.200 -0.003 0.000 0.823 148 S CB 1.520 64.716 63.200 -0.007 0.000 1.162 148 S HN 0.398 nan 8.310 nan 0.000 0.487 149 E N 0.701 120.893 120.200 -0.014 0.000 2.160 149 E HA -0.192 4.141 4.350 -0.029 0.000 0.195 149 E C 1.789 178.365 176.600 -0.041 0.000 0.991 149 E CA 1.331 57.716 56.400 -0.025 0.000 0.810 149 E CB -0.134 29.550 29.700 -0.026 0.000 0.742 149 E HN 0.622 nan 8.360 nan 0.000 0.466 150 K N 0.527 120.905 120.400 -0.037 0.000 2.211 150 K HA -0.194 4.108 4.320 -0.029 0.000 0.204 150 K C 1.215 177.775 176.600 -0.066 0.000 1.047 150 K CA 1.598 57.855 56.287 -0.049 0.000 0.935 150 K CB 0.045 32.523 32.500 -0.037 0.000 0.728 150 K HN 0.143 nan 8.250 nan 0.000 0.452 151 D N -0.018 120.351 120.400 -0.052 0.000 2.310 151 D HA -0.115 4.508 4.640 -0.029 0.000 0.212 151 D C 1.308 177.547 176.300 -0.102 0.000 0.965 151 D CA 1.018 54.983 54.000 -0.058 0.000 0.879 151 D CB 0.246 41.034 40.800 -0.020 0.000 0.921 151 D HN 0.373 nan 8.370 nan 0.000 0.510 152 A N 0.090 122.850 122.820 -0.101 0.000 2.267 152 A HA 0.137 4.440 4.320 -0.029 0.000 0.213 152 A C 1.448 178.901 177.584 -0.219 0.000 1.192 152 A CA -0.167 51.787 52.037 -0.137 0.000 0.851 152 A CB 0.011 18.982 19.000 -0.050 0.000 0.881 152 A HN 0.118 nan 8.150 nan 0.000 0.494 153 L N 1.391 122.506 121.223 -0.180 0.000 2.727 153 L HA 0.163 4.485 4.340 -0.029 0.000 0.237 153 L C -0.144 176.603 176.870 -0.205 0.000 1.370 153 L CA -0.036 54.704 54.840 -0.166 0.000 1.248 153 L CB -0.434 41.561 42.059 -0.106 0.000 1.556 153 L HN 0.438 nan 8.230 nan 0.000 0.420 154 Q N 1.647 121.235 119.800 -0.355 0.000 2.257 154 Q HA 0.455 4.778 4.340 -0.029 0.000 0.262 154 Q C -2.271 173.582 176.000 -0.245 0.000 0.997 154 Q CA -2.044 53.550 55.803 -0.349 0.000 0.873 154 Q CB 2.043 30.438 28.738 -0.572 0.000 1.312 154 Q HN 0.068 nan 8.270 nan 0.000 0.450 155 P HA -0.034 nan 4.420 nan 0.000 0.271 155 P C 0.293 177.675 177.300 0.137 0.000 1.218 155 P CA 0.127 63.234 63.100 0.013 0.000 0.780 155 P CB 0.783 32.497 31.700 0.022 0.000 0.901 156 G N 2.519 111.421 108.800 0.170 0.000 2.462 156 G HA2 -0.274 3.668 3.960 -0.029 0.000 0.220 156 G HA3 -0.274 3.668 3.960 -0.029 0.000 0.220 156 G C 1.588 176.621 174.900 0.221 0.000 1.121 156 G CA 0.209 45.454 45.100 0.242 0.000 0.758 156 G HN 0.527 nan 8.290 nan 0.000 0.559 157 R N 0.083 120.692 120.500 0.182 0.000 2.328 157 R HA -0.003 4.319 4.340 -0.029 0.000 0.207 157 R C 1.356 177.766 176.300 0.183 0.000 1.056 157 R CA 0.706 56.912 56.100 0.176 0.000 1.016 157 R CB -0.026 30.347 30.300 0.121 0.000 0.872 157 R HN 0.217 nan 8.270 nan 0.000 0.471 158 N N -0.221 118.618 118.700 0.232 0.000 2.336 158 N HA 0.052 4.775 4.740 -0.029 0.000 0.189 158 N C -0.275 175.371 175.510 0.227 0.000 1.113 158 N CA 0.149 53.350 53.050 0.251 0.000 0.858 158 N CB 0.242 38.884 38.487 0.259 0.000 0.970 158 N HN 0.112 nan 8.380 nan 0.000 0.471 159 L N 0.847 122.056 121.223 -0.023 0.000 2.485 159 L HA 0.004 4.326 4.340 -0.029 0.000 0.275 159 L C 1.541 178.175 176.870 -0.393 0.000 1.207 159 L CA -0.196 54.294 54.840 -0.584 0.000 0.855 159 L CB 0.796 42.245 42.059 -1.017 0.000 1.114 159 L HN 0.020 nan 8.230 nan 0.000 0.485 160 V N -0.457 119.254 119.914 -0.339 0.000 3.621 160 V HA 0.608 4.710 4.120 -0.029 0.000 0.263 160 V C 0.453 176.459 176.094 -0.147 0.000 1.272 160 V CA 0.549 62.782 62.300 -0.113 0.000 1.080 160 V CB 0.221 32.063 31.823 0.032 0.000 0.816 160 V HN 0.738 nan 8.190 nan 0.000 0.451 161 A N -0.475 122.135 122.820 -0.350 0.000 2.594 161 A HA 0.966 5.269 4.320 -0.029 0.000 0.296 161 A C -0.742 176.658 177.584 -0.306 0.000 1.061 161 A CA 0.069 51.993 52.037 -0.189 0.000 0.689 161 A CB 1.274 20.228 19.000 -0.075 0.000 1.280 161 A HN 1.846 nan 8.150 nan 0.000 0.406 162 A N -0.057 122.666 122.820 -0.161 0.000 2.608 162 A HA 1.047 5.350 4.320 -0.029 0.000 0.292 162 A C -0.074 177.231 177.584 -0.465 0.000 1.066 162 A CA 0.262 52.093 52.037 -0.343 0.000 0.676 162 A CB 0.859 19.680 19.000 -0.298 0.000 1.277 162 A HN 2.826 nan 8.150 nan 0.000 0.413 163 G N -0.954 107.190 108.800 -1.093 0.000 2.335 163 G HA2 0.713 4.656 3.960 -0.029 0.000 0.291 163 G HA3 0.713 4.656 3.960 -0.029 0.000 0.291 163 G C -1.468 172.909 174.900 -0.872 0.000 1.261 163 G CA 0.526 45.112 45.100 -0.856 0.000 0.871 163 G HN 2.323 nan 8.290 nan 0.000 0.491 164 Y N -2.565 117.524 120.300 -0.351 0.000 2.641 164 Y HA 0.832 5.364 4.550 -0.030 0.000 0.333 164 Y C -0.340 175.550 175.900 -0.017 0.000 1.174 164 Y CA -1.305 56.728 58.100 -0.111 0.000 1.057 164 Y CB 1.046 39.417 38.460 -0.148 0.000 1.322 164 Y HN 1.442 nan 8.280 nan 0.000 0.457 165 A N 2.143 125.035 122.820 0.121 0.000 2.304 165 A HA 0.731 5.033 4.320 -0.029 0.000 0.323 165 A C -1.839 175.560 177.584 -0.310 0.000 1.195 165 A CA -0.683 51.274 52.037 -0.133 0.000 0.826 165 A CB 1.206 20.089 19.000 -0.195 0.000 1.184 165 A HN 0.890 nan 8.150 nan 0.000 0.496 166 L N 2.866 123.908 121.223 -0.301 0.000 2.298 166 L HA 0.598 4.921 4.340 -0.029 0.000 0.284 166 L C -1.640 175.021 176.870 -0.349 0.000 1.013 166 L CA -0.304 54.351 54.840 -0.307 0.000 0.824 166 L CB 0.755 42.702 42.059 -0.187 0.000 1.221 166 L HN 0.572 nan 8.230 nan 0.000 0.418 167 Y N 5.316 125.642 120.300 0.043 0.000 2.821 167 Y HA 0.632 5.164 4.550 -0.031 0.000 0.331 167 Y C 0.933 176.844 175.900 0.018 0.000 1.251 167 Y CA -0.278 57.844 58.100 0.038 0.000 1.494 167 Y CB 0.314 38.802 38.460 0.046 0.000 1.493 167 Y HN 0.702 nan 8.280 nan 0.000 0.496 168 G N 0.284 109.132 108.800 0.081 0.000 3.194 168 G HA2 0.170 4.113 3.960 -0.029 0.000 0.160 168 G HA3 0.170 4.113 3.960 -0.029 0.000 0.160 168 G C 1.046 175.978 174.900 0.054 0.000 1.267 168 G CA -0.021 45.108 45.100 0.049 0.000 0.962 168 G HN 0.373 nan 8.290 nan 0.000 0.612 169 S N -0.681 115.040 115.700 0.035 0.000 2.419 169 S HA 0.325 4.778 4.470 -0.029 0.000 0.233 169 S C 0.974 175.594 174.600 0.034 0.000 1.016 169 S CA 1.259 59.480 58.200 0.035 0.000 0.974 169 S CB -0.304 62.915 63.200 0.031 0.000 0.786 169 S HN 1.367 nan 8.310 nan 0.000 0.492 170 A N 0.094 122.934 122.820 0.033 0.000 2.527 170 A HA 0.697 5.000 4.320 -0.029 0.000 0.293 170 A C -0.553 177.056 177.584 0.041 0.000 1.117 170 A CA -0.718 51.337 52.037 0.031 0.000 0.723 170 A CB 1.218 20.230 19.000 0.020 0.000 1.313 170 A HN 0.142 nan 8.150 nan 0.000 0.411 171 T N 1.580 116.168 114.554 0.057 0.000 2.744 171 T HA 0.537 4.870 4.350 -0.029 0.000 0.291 171 T C -0.426 174.329 174.700 0.092 0.000 0.957 171 T CA 0.220 62.379 62.100 0.099 0.000 1.002 171 T CB 0.339 69.317 68.868 0.184 0.000 0.919 171 T HN 0.575 nan 8.240 nan 0.000 0.468 172 M N 4.606 124.229 119.600 0.038 0.000 2.393 172 M HA 0.561 5.024 4.480 -0.029 0.000 0.316 172 M C -1.673 174.643 176.300 0.026 0.000 1.087 172 M CA -1.082 54.243 55.300 0.042 0.000 0.937 172 M CB 1.506 34.036 32.600 -0.116 0.000 1.668 172 M HN 0.353 nan 8.290 nan 0.000 0.438 173 L N 6.273 127.554 121.223 0.097 0.000 2.294 173 L HA 0.596 4.919 4.340 -0.029 0.000 0.283 173 L C -1.659 175.167 176.870 -0.075 0.000 1.015 173 L CA -0.531 54.264 54.840 -0.076 0.000 0.831 173 L CB 1.239 43.102 42.059 -0.327 0.000 1.217 173 L HN 0.568 nan 8.230 nan 0.000 0.420 174 V N 6.622 126.319 119.914 -0.362 0.000 2.350 174 V HA 0.362 4.465 4.120 -0.029 0.000 0.276 174 V C -0.130 175.778 176.094 -0.310 0.000 1.028 174 V CA -0.598 61.444 62.300 -0.431 0.000 0.860 174 V CB 1.736 32.979 31.823 -0.966 0.000 0.990 174 V HN 0.605 nan 8.190 nan 0.000 0.453 175 L N 5.549 126.744 121.223 -0.046 0.000 2.333 175 L HA 0.916 5.238 4.340 -0.029 0.000 0.280 175 L C 0.014 176.925 176.870 0.069 0.000 1.004 175 L CA -0.216 54.653 54.840 0.049 0.000 0.820 175 L CB 1.487 43.637 42.059 0.151 0.000 1.247 175 L HN 0.677 nan 8.230 nan 0.000 0.416 176 A N 6.497 129.370 122.820 0.087 0.000 2.331 176 A HA 0.910 5.213 4.320 -0.029 0.000 0.320 176 A C -0.655 177.112 177.584 0.306 0.000 1.138 176 A CA -0.571 51.554 52.037 0.146 0.000 0.790 176 A CB 0.998 20.062 19.000 0.108 0.000 1.206 176 A HN 0.808 nan 8.150 nan 0.000 0.470 177 M N 1.417 121.168 119.600 0.253 0.000 2.846 177 M HA 0.279 4.742 4.480 -0.029 0.000 0.282 177 M C 1.117 177.543 176.300 0.210 0.000 1.266 177 M CA -0.682 54.786 55.300 0.279 0.000 0.766 177 M CB 1.533 34.253 32.600 0.200 0.000 1.739 177 M HN 0.444 nan 8.290 nan 0.000 0.442 178 V N 1.212 121.242 119.914 0.193 0.000 2.324 178 V HA -0.291 3.811 4.120 -0.029 0.000 0.250 178 V C 1.354 177.486 176.094 0.064 0.000 1.060 178 V CA 2.671 65.046 62.300 0.126 0.000 1.042 178 V CB -0.580 31.309 31.823 0.110 0.000 0.650 178 V HN 0.803 nan 8.190 nan 0.000 0.450 179 N N -0.866 117.879 118.700 0.075 0.000 2.457 179 N HA 0.283 5.006 4.740 -0.029 0.000 0.180 179 N C 0.575 176.119 175.510 0.057 0.000 1.050 179 N CA 0.518 53.605 53.050 0.061 0.000 0.906 179 N CB 0.321 38.849 38.487 0.068 0.000 0.968 179 N HN 0.661 nan 8.380 nan 0.000 0.445 180 G N -0.454 108.383 108.800 0.061 0.000 2.356 180 G HA2 0.145 4.088 3.960 -0.029 0.000 0.288 180 G HA3 0.145 4.088 3.960 -0.029 0.000 0.288 180 G C -1.896 173.028 174.900 0.039 0.000 1.302 180 G CA -0.857 44.261 45.100 0.030 0.000 0.887 180 G HN -0.096 nan 8.290 nan 0.000 0.521 181 V N 1.582 121.495 119.914 -0.001 0.000 2.513 181 V HA 0.668 4.771 4.120 -0.029 0.000 0.299 181 V C -0.521 175.527 176.094 -0.076 0.000 1.035 181 V CA -0.974 61.312 62.300 -0.023 0.000 0.889 181 V CB 1.645 33.441 31.823 -0.045 0.000 0.988 181 V HN 0.659 nan 8.190 nan 0.000 0.440 182 N N 1.922 120.545 118.700 -0.129 0.000 2.235 182 N HA 0.488 5.210 4.740 -0.029 0.000 0.293 182 N C -1.438 173.834 175.510 -0.397 0.000 1.083 182 N CA -0.364 52.467 53.050 -0.364 0.000 0.801 182 N CB 2.257 40.332 38.487 -0.686 0.000 1.559 182 N HN 0.559 nan 8.380 nan 0.000 0.472 183 C N 1.939 120.939 119.300 -0.500 0.000 2.329 183 C HA 0.620 5.063 4.460 -0.029 0.000 0.329 183 C C -0.508 174.161 174.990 -0.535 0.000 1.275 183 C CA -0.662 58.160 59.018 -0.327 0.000 1.726 183 C CB -1.238 26.424 27.740 -0.131 0.000 2.291 183 C HN 0.533 nan 8.230 nan 0.000 0.514 184 F N 2.831 122.740 119.950 -0.068 0.000 2.507 184 F HA 0.578 5.086 4.527 -0.032 0.000 0.325 184 F C 0.176 176.054 175.800 0.129 0.000 1.116 184 F CA -0.745 57.268 58.000 0.022 0.000 0.930 184 F CB 1.222 40.252 39.000 0.050 0.000 1.146 184 F HN 0.448 nan 8.300 nan 0.000 0.447 185 M N 4.469 124.208 119.600 0.231 0.000 2.300 185 M HA 0.505 4.968 4.480 -0.029 0.000 0.348 185 M C -1.213 175.108 176.300 0.036 0.000 1.151 185 M CA -1.201 54.184 55.300 0.141 0.000 1.046 185 M CB 1.222 33.851 32.600 0.048 0.000 1.647 185 M HN 0.633 nan 8.290 nan 0.000 0.451 186 L N 5.163 126.306 121.223 -0.133 0.000 2.418 186 L HA 0.204 4.526 4.340 -0.029 0.000 0.274 186 L C -0.595 176.118 176.870 -0.260 0.000 1.135 186 L CA 0.625 55.148 54.840 -0.529 0.000 0.870 186 L CB 0.280 41.955 42.059 -0.641 0.000 1.154 186 L HN 0.615 nan 8.230 nan 0.000 0.462 187 D N 7.264 127.523 120.400 -0.236 0.000 2.411 187 D HA 0.238 4.861 4.640 -0.029 0.000 0.225 187 D C -1.865 174.353 176.300 -0.138 0.000 1.156 187 D CA -2.037 51.886 54.000 -0.129 0.000 0.874 187 D CB 1.685 42.435 40.800 -0.083 0.000 1.034 187 D HN 0.396 nan 8.370 nan 0.000 0.502 188 P HA -0.124 nan 4.420 nan 0.000 0.218 188 P C 0.961 178.219 177.300 -0.069 0.000 1.146 188 P CA 1.134 64.180 63.100 -0.089 0.000 0.813 188 P CB 0.302 31.966 31.700 -0.060 0.000 0.778 189 A N -0.119 122.667 122.820 -0.057 0.000 1.898 189 A HA -0.121 4.182 4.320 -0.029 0.000 0.216 189 A C 1.963 179.521 177.584 -0.042 0.000 1.181 189 A CA 1.710 53.721 52.037 -0.042 0.000 0.620 189 A CB -1.278 17.703 19.000 -0.032 0.000 0.819 189 A HN 0.366 nan 8.150 nan 0.000 0.442 190 I N -5.097 115.442 120.570 -0.051 0.000 4.082 190 I HA 0.490 4.643 4.170 -0.029 0.000 0.337 190 I C 1.032 177.114 176.117 -0.057 0.000 1.352 190 I CA 0.311 61.585 61.300 -0.043 0.000 1.097 190 I CB -0.062 37.920 38.000 -0.030 0.000 1.048 190 I HN 0.312 nan 8.210 nan 0.000 0.393 191 G N 2.191 110.936 108.800 -0.092 0.000 2.350 191 G HA2 -0.205 3.737 3.960 -0.029 0.000 0.298 191 G HA3 -0.205 3.737 3.960 -0.029 0.000 0.298 191 G C -0.371 174.456 174.900 -0.120 0.000 1.037 191 G CA 0.223 45.252 45.100 -0.119 0.000 1.074 191 G HN 0.579 nan 8.290 nan 0.000 0.511 192 E N -1.094 119.005 120.200 -0.168 0.000 2.331 192 E HA 0.505 4.838 4.350 -0.029 0.000 0.275 192 E C -0.683 175.808 176.600 -0.183 0.000 0.895 192 E CA -0.858 55.489 56.400 -0.089 0.000 0.753 192 E CB 1.286 30.980 29.700 -0.009 0.000 1.216 192 E HN 0.091 nan 8.360 nan 0.000 0.434 193 F N 2.225 122.181 119.950 0.010 0.000 2.411 193 F HA 0.291 4.813 4.527 -0.007 0.000 0.355 193 F C 0.532 176.410 175.800 0.130 0.000 1.117 193 F CA -0.482 57.549 58.000 0.051 0.000 1.139 193 F CB 0.610 39.604 39.000 -0.010 0.000 1.120 193 F HN 0.152 nan 8.300 nan 0.000 0.493 194 I N 4.941 125.669 120.570 0.264 0.000 2.377 194 I HA 0.181 4.334 4.170 -0.029 0.000 0.293 194 I C -0.198 176.052 176.117 0.223 0.000 0.987 194 I CA -1.072 60.365 61.300 0.228 0.000 1.185 194 I CB 1.374 39.432 38.000 0.096 0.000 1.341 194 I HN 0.360 nan 8.210 nan 0.000 0.455 195 L N 8.171 129.502 121.223 0.179 0.000 2.534 195 L HA 0.047 4.369 4.340 -0.029 0.000 0.271 195 L C 0.800 177.554 176.870 -0.193 0.000 1.178 195 L CA 0.704 55.384 54.840 -0.267 0.000 0.907 195 L CB 0.569 42.461 42.059 -0.278 0.000 1.164 195 L HN 0.542 nan 8.230 nan 0.000 0.482 196 V N -0.414 119.348 119.914 -0.253 0.000 3.562 196 V HA 0.497 4.600 4.120 -0.029 0.000 0.270 196 V C -0.173 175.832 176.094 -0.148 0.000 1.418 196 V CA 0.015 62.233 62.300 -0.137 0.000 1.033 196 V CB 0.341 32.124 31.823 -0.067 0.000 0.820 196 V HN 0.731 nan 8.190 nan 0.000 0.441 197 D N 1.634 121.893 120.400 -0.235 0.000 2.736 197 D HA 0.399 5.022 4.640 -0.029 0.000 0.243 197 D C -1.026 175.120 176.300 -0.256 0.000 1.304 197 D CA -0.153 53.737 54.000 -0.183 0.000 0.934 197 D CB 2.779 43.504 40.800 -0.124 0.000 1.382 197 D HN 0.256 nan 8.370 nan 0.000 0.571 198 R N 1.597 121.988 120.500 -0.181 0.000 2.474 198 R HA 0.181 4.504 4.340 -0.029 0.000 0.295 198 R C -0.429 175.816 176.300 -0.091 0.000 0.980 198 R CA -0.229 55.772 56.100 -0.164 0.000 0.934 198 R CB 0.755 30.999 30.300 -0.092 0.000 1.101 198 R HN 0.257 nan 8.270 nan 0.000 0.469 199 D N 2.245 122.604 120.400 -0.068 0.000 2.740 199 D HA -0.145 4.477 4.640 -0.029 0.000 0.231 199 D C -0.856 175.421 176.300 -0.038 0.000 1.194 199 D CA 0.565 54.550 54.000 -0.025 0.000 0.673 199 D CB -0.476 40.327 40.800 0.006 0.000 0.995 199 D HN 0.209 nan 8.370 nan 0.000 0.411 200 V N 2.313 122.192 119.914 -0.058 0.000 2.585 200 V HA 0.096 4.199 4.120 -0.029 0.000 0.296 200 V C 0.940 177.013 176.094 -0.034 0.000 1.035 200 V CA 0.423 62.693 62.300 -0.049 0.000 1.084 200 V CB 1.247 33.034 31.823 -0.059 0.000 0.953 200 V HN 0.122 nan 8.190 nan 0.000 0.483 201 K N 4.624 125.009 120.400 -0.025 0.000 2.443 201 K HA 0.527 4.830 4.320 -0.029 0.000 0.252 201 K C -0.568 176.025 176.600 -0.010 0.000 0.933 201 K CA -0.715 55.562 56.287 -0.017 0.000 0.792 201 K CB 2.867 35.360 32.500 -0.012 0.000 1.185 201 K HN 0.613 nan 8.250 nan 0.000 0.425 202 I N 2.158 122.725 120.570 -0.006 0.000 2.638 202 I HA 0.052 4.204 4.170 -0.029 0.000 0.286 202 I C 0.264 176.390 176.117 0.014 0.000 1.088 202 I CA -0.204 61.100 61.300 0.006 0.000 1.397 202 I CB 0.644 38.652 38.000 0.013 0.000 1.414 202 I HN 0.351 nan 8.210 nan 0.000 0.566 203 K N 6.256 126.669 120.400 0.022 0.000 2.414 203 K HA 0.038 4.340 4.320 -0.029 0.000 0.272 203 K C 0.772 177.390 176.600 0.031 0.000 0.993 203 K CA -0.558 55.742 56.287 0.021 0.000 0.964 203 K CB 0.507 33.019 32.500 0.019 0.000 0.925 203 K HN 0.452 nan 8.250 nan 0.000 0.487 204 K N 1.730 122.147 120.400 0.028 0.000 2.147 204 K HA -0.111 4.192 4.320 -0.029 0.000 0.205 204 K C 0.470 177.104 176.600 0.057 0.000 1.049 204 K CA 1.353 57.662 56.287 0.037 0.000 0.936 204 K CB -0.014 32.504 32.500 0.030 0.000 0.722 204 K HN 0.460 nan 8.250 nan 0.000 0.446 205 K N -0.263 120.171 120.400 0.056 0.000 2.513 205 K HA 0.378 4.681 4.320 -0.029 0.000 0.251 205 K C -0.448 176.183 176.600 0.052 0.000 0.939 205 K CA -0.423 55.915 56.287 0.085 0.000 0.793 205 K CB 1.908 34.463 32.500 0.091 0.000 1.241 205 K HN 0.060 nan 8.250 nan 0.000 0.431 206 G N 0.087 108.931 108.800 0.073 0.000 2.828 206 G HA2 0.370 4.312 3.960 -0.029 0.000 0.244 206 G HA3 0.370 4.312 3.960 -0.029 0.000 0.244 206 G C -0.209 174.512 174.900 -0.298 0.000 1.365 206 G CA -0.470 44.616 45.100 -0.024 0.000 1.041 206 G HN 0.598 nan 8.290 nan 0.000 0.560 207 S N -1.386 114.059 115.700 -0.424 0.000 3.082 207 S HA 0.446 4.899 4.470 -0.029 0.000 0.253 207 S C -0.171 174.140 174.600 -0.481 0.000 0.961 207 S CA -0.337 57.305 58.200 -0.929 0.000 1.129 207 S CB -0.323 62.574 63.200 -0.506 0.000 1.083 207 S HN 0.374 nan 8.310 nan 0.000 0.605 208 I N 2.502 123.036 120.570 -0.059 0.000 2.582 208 I HA 0.516 4.669 4.170 -0.029 0.000 0.292 208 I C -1.288 175.093 176.117 0.439 0.000 1.066 208 I CA -1.250 60.168 61.300 0.198 0.000 1.053 208 I CB 2.185 40.267 38.000 0.136 0.000 1.241 208 I HN 0.403 nan 8.210 nan 0.000 0.421 209 Y N 3.347 123.839 120.300 0.319 0.000 2.393 209 Y HA 0.765 5.299 4.550 -0.028 0.000 0.341 209 Y C -0.573 175.458 175.900 0.217 0.000 0.988 209 Y CA -1.232 57.034 58.100 0.277 0.000 1.078 209 Y CB 1.790 40.373 38.460 0.206 0.000 1.203 209 Y HN 0.405 nan 8.280 nan 0.000 0.453 210 S N 6.059 121.892 115.700 0.222 0.000 2.707 210 S HA 0.766 5.219 4.470 -0.029 0.000 0.312 210 S C -1.332 173.347 174.600 0.132 0.000 1.116 210 S CA -0.540 57.792 58.200 0.220 0.000 1.078 210 S CB 0.071 63.544 63.200 0.454 0.000 0.997 210 S HN 0.840 nan 8.310 nan 0.000 0.477 211 I N 3.885 124.420 120.570 -0.058 0.000 2.882 211 I HA 0.367 4.520 4.170 -0.029 0.000 0.298 211 I C -1.508 174.091 176.117 -0.863 0.000 1.462 211 I CA -0.700 60.350 61.300 -0.418 0.000 1.000 211 I CB 1.854 39.736 38.000 -0.197 0.000 1.340 211 I HN 0.566 nan 8.210 nan 0.000 0.462 212 N N 5.219 123.273 118.700 -1.076 0.000 2.415 212 N HA 0.138 4.861 4.740 -0.029 0.000 0.250 212 N C 0.294 175.750 175.510 -0.090 0.000 1.127 212 N CA 0.233 52.846 53.050 -0.730 0.000 0.945 212 N CB 0.635 38.909 38.487 -0.355 0.000 1.196 212 N HN 0.578 nan 8.380 nan 0.000 0.499 213 E N 1.551 121.724 120.200 -0.045 0.000 2.516 213 E HA -0.036 4.297 4.350 -0.029 0.000 0.199 213 E C 1.343 177.894 176.600 -0.081 0.000 1.069 213 E CA 0.119 56.592 56.400 0.121 0.000 0.876 213 E CB 0.169 29.950 29.700 0.135 0.000 0.843 213 E HN 0.686 nan 8.360 nan 0.000 0.530 214 G N 0.254 108.923 108.800 -0.218 0.000 2.559 214 G HA2 -0.211 3.731 3.960 -0.029 0.000 0.216 214 G HA3 -0.211 3.731 3.960 -0.029 0.000 0.216 214 G C 0.747 175.327 174.900 -0.533 0.000 1.126 214 G CA 0.285 45.171 45.100 -0.355 0.000 0.778 214 G HN 0.258 nan 8.290 nan 0.000 0.543 215 Y N 0.322 120.356 120.300 -0.444 0.000 2.493 215 Y HA 0.457 4.989 4.550 -0.029 0.000 0.275 215 Y C 2.439 177.569 175.900 -1.283 0.000 1.183 215 Y CA -0.579 57.083 58.100 -0.730 0.000 1.258 215 Y CB 0.056 38.095 38.460 -0.702 0.000 1.108 215 Y HN 0.199 nan 8.280 nan 0.000 0.521 216 A N 0.811 123.132 122.820 -0.831 0.000 1.927 216 A HA -0.307 3.995 4.320 -0.029 0.000 0.220 216 A C 2.368 179.760 177.584 -0.320 0.000 1.185 216 A CA 2.087 53.808 52.037 -0.527 0.000 0.639 216 A CB -0.442 18.490 19.000 -0.113 0.000 0.820 216 A HN 0.407 nan 8.150 nan 0.000 0.451 217 K N -0.746 119.506 120.400 -0.246 0.000 2.280 217 K HA -0.148 4.155 4.320 -0.029 0.000 0.202 217 K C 0.789 177.324 176.600 -0.108 0.000 1.047 217 K CA 1.486 57.695 56.287 -0.130 0.000 0.942 217 K CB -0.015 32.427 32.500 -0.098 0.000 0.739 217 K HN 0.481 nan 8.250 nan 0.000 0.457 218 E N -0.211 119.883 120.200 -0.178 0.000 2.498 218 E HA 0.059 4.392 4.350 -0.029 0.000 0.203 218 E C -0.126 176.483 176.600 0.014 0.000 1.013 218 E CA -0.131 56.222 56.400 -0.077 0.000 0.927 218 E CB 0.117 29.791 29.700 -0.045 0.000 1.012 218 E HN 0.054 nan 8.360 nan 0.000 0.482 219 F N 3.110 123.060 119.950 0.001 0.000 2.506 219 F HA 0.037 4.546 4.527 -0.029 0.000 0.351 219 F C 1.229 176.995 175.800 -0.057 0.000 1.136 219 F CA -1.356 56.625 58.000 -0.032 0.000 1.298 219 F CB 0.074 39.048 39.000 -0.042 0.000 1.145 219 F HN -0.090 nan 8.300 nan 0.000 0.593 220 D N 2.322 122.803 120.400 0.136 0.000 2.377 220 D HA 0.210 4.833 4.640 -0.029 0.000 0.245 220 D C -2.216 173.998 176.300 -0.143 0.000 1.196 220 D CA -1.612 52.380 54.000 -0.013 0.000 0.962 220 D CB 0.071 40.861 40.800 -0.017 0.000 1.127 220 D HN 0.141 nan 8.370 nan 0.000 0.471 221 P HA -0.148 nan 4.420 nan 0.000 0.218 221 P C 1.088 178.004 177.300 -0.639 0.000 1.148 221 P CA 2.222 65.062 63.100 -0.434 0.000 0.822 221 P CB -0.025 31.343 31.700 -0.554 0.000 0.784 222 A N -0.451 121.907 122.820 -0.771 0.000 1.855 222 A HA -0.158 4.145 4.320 -0.029 0.000 0.215 222 A C 2.127 179.422 177.584 -0.481 0.000 1.191 222 A CA 1.342 52.941 52.037 -0.730 0.000 0.613 222 A CB -1.474 16.747 19.000 -1.297 0.000 0.829 222 A HN 0.013 nan 8.150 nan 0.000 0.442 223 I N 0.368 120.656 120.570 -0.470 0.000 2.226 223 I HA -0.191 3.962 4.170 -0.029 0.000 0.245 223 I C 2.517 178.489 176.117 -0.241 0.000 1.100 223 I CA 2.034 63.122 61.300 -0.353 0.000 1.374 223 I CB -1.895 35.806 38.000 -0.498 0.000 1.057 223 I HN 0.262 nan 8.210 nan 0.000 0.413 224 T N 0.192 114.642 114.554 -0.173 0.000 2.684 224 T HA -0.237 4.096 4.350 -0.029 0.000 0.267 224 T C 1.854 176.507 174.700 -0.078 0.000 1.036 224 T CA 1.707 63.769 62.100 -0.064 0.000 1.148 224 T CB -0.199 68.655 68.868 -0.023 0.000 0.863 224 T HN 0.418 nan 8.240 nan 0.000 0.436 225 E N -0.424 119.720 120.200 -0.093 0.000 2.072 225 E HA -0.164 4.169 4.350 -0.029 0.000 0.191 225 E C 2.016 178.581 176.600 -0.059 0.000 0.985 225 E CA 0.816 57.188 56.400 -0.046 0.000 0.801 225 E CB -0.201 29.518 29.700 0.031 0.000 0.750 225 E HN 0.600 nan 8.360 nan 0.000 0.452 226 Y N 1.219 121.404 120.300 -0.192 0.000 2.145 226 Y HA -0.199 4.333 4.550 -0.029 0.000 0.286 226 Y C 1.939 177.669 175.900 -0.284 0.000 1.145 226 Y CA 1.860 59.827 58.100 -0.221 0.000 1.148 226 Y CB -0.198 38.122 38.460 -0.233 0.000 0.981 226 Y HN 0.040 nan 8.280 nan 0.000 0.507 227 I N -0.070 120.328 120.570 -0.286 0.000 2.163 227 I HA -0.335 3.817 4.170 -0.029 0.000 0.243 227 I C 2.428 178.323 176.117 -0.370 0.000 1.085 227 I CA 1.825 62.859 61.300 -0.443 0.000 1.347 227 I CB -0.537 37.332 38.000 -0.217 0.000 1.044 227 I HN 0.244 nan 8.210 nan 0.000 0.408 228 Q N 1.305 120.997 119.800 -0.180 0.000 2.181 228 Q HA -0.236 4.087 4.340 -0.029 0.000 0.205 228 Q C 2.209 178.175 176.000 -0.058 0.000 0.980 228 Q CA 1.668 57.443 55.803 -0.047 0.000 0.862 228 Q CB -0.282 28.425 28.738 -0.051 0.000 0.905 228 Q HN 0.290 nan 8.270 nan 0.000 0.429 229 R N -0.683 119.684 120.500 -0.221 0.000 2.115 229 R HA -0.063 4.260 4.340 -0.029 0.000 0.226 229 R C 1.537 177.615 176.300 -0.370 0.000 1.100 229 R CA 1.035 56.988 56.100 -0.246 0.000 0.980 229 R CB 0.134 30.262 30.300 -0.288 0.000 0.875 229 R HN 0.052 nan 8.270 nan 0.000 0.445 230 K N 0.670 120.697 120.400 -0.621 0.000 2.155 230 K HA -0.095 4.208 4.320 -0.029 0.000 0.203 230 K C 1.779 178.169 176.600 -0.350 0.000 1.052 230 K CA 1.270 57.138 56.287 -0.698 0.000 0.948 230 K CB 0.051 31.889 32.500 -1.103 0.000 0.728 230 K HN 0.251 nan 8.250 nan 0.000 0.448 231 K N -0.596 119.636 120.400 -0.279 0.000 2.137 231 K HA 0.054 4.356 4.320 -0.029 0.000 0.202 231 K C 0.137 176.448 176.600 -0.483 0.000 1.052 231 K CA 0.619 56.735 56.287 -0.284 0.000 0.961 231 K CB 0.198 32.591 32.500 -0.178 0.000 0.741 231 K HN -0.035 nan 8.250 nan 0.000 0.452 232 F N 1.420 121.302 119.950 -0.114 0.000 2.550 232 F HA 0.304 4.814 4.527 -0.028 0.000 0.348 232 F C -2.544 173.202 175.800 -0.089 0.000 1.219 232 F CA -2.922 55.031 58.000 -0.078 0.000 1.203 232 F CB 0.788 39.748 39.000 -0.067 0.000 1.436 232 F HN -0.285 nan 8.300 nan 0.000 0.541 233 P HA -0.019 nan 4.420 nan 0.000 0.261 233 P C -1.610 175.706 177.300 0.026 0.000 1.183 233 P CA -0.758 62.339 63.100 -0.005 0.000 0.761 233 P CB 0.470 32.170 31.700 0.001 0.000 0.785 234 P HA -0.143 nan 4.420 nan 0.000 0.226 234 P C 0.384 177.692 177.300 0.013 0.000 1.153 234 P CA 1.322 64.429 63.100 0.012 0.000 0.777 234 P CB 0.105 31.802 31.700 -0.005 0.000 0.794 235 D N -1.267 119.141 120.400 0.013 0.000 2.342 235 D HA -0.008 4.615 4.640 -0.029 0.000 0.221 235 D C 0.198 176.509 176.300 0.018 0.000 1.101 235 D CA -0.664 53.345 54.000 0.015 0.000 0.837 235 D CB -1.475 39.334 40.800 0.016 0.000 0.938 235 D HN 0.129 nan 8.370 nan 0.000 0.508 236 N N -0.343 118.370 118.700 0.022 0.000 2.753 236 N HA -0.208 4.514 4.740 -0.029 0.000 0.251 236 N C -0.380 175.140 175.510 0.017 0.000 1.097 236 N CA 0.597 53.659 53.050 0.020 0.000 0.786 236 N CB -1.101 37.397 38.487 0.018 0.000 1.137 236 N HN 0.473 nan 8.380 nan 0.000 0.566 237 S N -0.155 115.559 115.700 0.023 0.000 2.617 237 S HA 0.604 5.057 4.470 -0.029 0.000 0.259 237 S C 0.698 175.315 174.600 0.028 0.000 1.301 237 S CA -0.365 57.853 58.200 0.030 0.000 0.984 237 S CB 1.490 64.721 63.200 0.050 0.000 0.954 237 S HN 0.378 nan 8.310 nan 0.000 0.572 238 A N 1.714 124.552 122.820 0.028 0.000 2.488 238 A HA 0.511 4.813 4.320 -0.029 0.000 0.249 238 A C -2.216 175.405 177.584 0.062 0.000 1.083 238 A CA -1.182 50.868 52.037 0.021 0.000 0.768 238 A CB -1.080 17.922 19.000 0.003 0.000 1.017 238 A HN 0.688 nan 8.150 nan 0.000 0.496 239 P HA 0.147 nan 4.420 nan 0.000 0.269 239 P C -0.591 176.828 177.300 0.199 0.000 1.215 239 P CA 0.126 63.263 63.100 0.063 0.000 0.780 239 P CB 0.194 31.859 31.700 -0.058 0.000 0.898 240 Y N 0.468 120.774 120.300 0.010 0.000 2.379 240 Y HA 0.364 4.897 4.550 -0.029 0.000 0.337 240 Y C 1.608 177.604 175.900 0.161 0.000 1.238 240 Y CA 0.162 58.326 58.100 0.107 0.000 1.405 240 Y CB -0.198 38.379 38.460 0.195 0.000 1.310 240 Y HN 0.360 nan 8.280 nan 0.000 0.569 241 G N 0.383 109.309 108.800 0.210 0.000 2.476 241 G HA2 0.556 4.499 3.960 -0.029 0.000 0.286 241 G HA3 0.556 4.499 3.960 -0.029 0.000 0.286 241 G C -1.165 173.758 174.900 0.038 0.000 1.177 241 G CA -0.382 44.782 45.100 0.107 0.000 0.870 241 G HN 0.801 nan 8.290 nan 0.000 0.528 242 A N 1.579 124.330 122.820 -0.115 0.000 2.324 242 A HA 0.893 5.196 4.320 -0.029 0.000 0.330 242 A C -0.076 177.406 177.584 -0.171 0.000 1.165 242 A CA -0.743 51.038 52.037 -0.428 0.000 0.813 242 A CB 1.201 19.901 19.000 -0.500 0.000 1.197 242 A HN 0.531 nan 8.150 nan 0.000 0.484 243 R N 0.822 121.244 120.500 -0.130 0.000 2.522 243 R HA 0.328 4.651 4.340 -0.029 0.000 0.283 243 R C -2.373 174.020 176.300 0.155 0.000 1.074 243 R CA -0.373 55.744 56.100 0.028 0.000 0.925 243 R CB 1.534 31.869 30.300 0.057 0.000 1.205 243 R HN 0.780 nan 8.270 nan 0.000 0.436 244 Y N 2.625 122.933 120.300 0.013 0.000 2.422 244 Y HA 0.154 4.688 4.550 -0.027 0.000 0.344 244 Y C 0.573 176.519 175.900 0.078 0.000 1.097 244 Y CA -0.417 57.728 58.100 0.074 0.000 1.307 244 Y CB 0.882 39.380 38.460 0.063 0.000 1.102 244 Y HN 0.351 nan 8.280 nan 0.000 0.520 245 V N 3.245 123.076 119.914 -0.139 0.000 2.407 245 V HA -0.077 4.026 4.120 -0.029 0.000 0.248 245 V C 1.821 177.786 176.094 -0.215 0.000 1.055 245 V CA 2.520 64.742 62.300 -0.131 0.000 1.049 245 V CB -0.799 30.958 31.823 -0.110 0.000 0.662 245 V HN 1.168 nan 8.190 nan 0.000 0.455 246 G N -0.816 107.678 108.800 -0.510 0.000 2.195 246 G HA2 -0.206 3.737 3.960 -0.029 0.000 0.224 246 G HA3 -0.206 3.737 3.960 -0.029 0.000 0.224 246 G C 0.298 175.100 174.900 -0.165 0.000 0.990 246 G CA 0.153 45.032 45.100 -0.368 0.000 0.639 246 G HN 0.512 nan 8.290 nan 0.000 0.514 247 S N 0.550 116.150 115.700 -0.166 0.000 2.498 247 S HA 0.567 5.019 4.470 -0.029 0.000 0.317 247 S C 1.093 175.594 174.600 -0.165 0.000 1.090 247 S CA 0.118 58.260 58.200 -0.096 0.000 1.089 247 S CB 1.528 64.686 63.200 -0.071 0.000 0.997 247 S HN 0.397 nan 8.310 nan 0.000 0.470 248 M N 3.967 123.490 119.600 -0.129 0.000 2.106 248 M HA -0.106 4.357 4.480 -0.029 0.000 0.259 248 M C 1.895 177.935 176.300 -0.433 0.000 1.068 248 M CA 2.023 57.148 55.300 -0.291 0.000 1.100 248 M CB -0.267 32.244 32.600 -0.149 0.000 1.351 248 M HN 0.572 nan 8.290 nan 0.000 0.404 249 V N 0.636 120.353 119.914 -0.330 0.000 2.332 249 V HA -0.249 3.854 4.120 -0.029 0.000 0.248 249 V C 2.355 178.202 176.094 -0.412 0.000 1.055 249 V CA 2.274 64.298 62.300 -0.460 0.000 1.038 249 V CB -0.817 30.810 31.823 -0.327 0.000 0.651 249 V HN 0.633 nan 8.190 nan 0.000 0.450 250 A N -0.734 121.928 122.820 -0.264 0.000 1.872 250 A HA -0.183 4.120 4.320 -0.029 0.000 0.214 250 A C 2.035 179.502 177.584 -0.195 0.000 1.187 250 A CA 1.721 53.651 52.037 -0.178 0.000 0.614 250 A CB -0.721 18.205 19.000 -0.122 0.000 0.826 250 A HN 0.620 nan 8.150 nan 0.000 0.442 251 D N -0.213 120.024 120.400 -0.271 0.000 2.144 251 D HA -0.093 4.529 4.640 -0.029 0.000 0.200 251 D C 2.086 178.193 176.300 -0.323 0.000 0.978 251 D CA 1.416 55.271 54.000 -0.242 0.000 0.833 251 D CB -0.215 40.469 40.800 -0.195 0.000 0.961 251 D HN 0.214 nan 8.370 nan 0.000 0.470 252 V N 0.664 120.259 119.914 -0.531 0.000 2.358 252 V HA -0.230 3.872 4.120 -0.029 0.000 0.246 252 V C 2.323 178.277 176.094 -0.233 0.000 1.047 252 V CA 1.567 63.611 62.300 -0.427 0.000 1.035 252 V CB -0.527 30.987 31.823 -0.516 0.000 0.658 252 V HN 0.205 nan 8.190 nan 0.000 0.452 253 H N 0.641 119.515 119.070 -0.326 0.000 2.353 253 H HA -0.168 4.372 4.556 -0.026 0.000 0.300 253 H C 2.462 177.700 175.328 -0.149 0.000 1.090 253 H CA 2.293 58.257 56.048 -0.141 0.000 1.327 253 H CB -0.127 29.584 29.762 -0.084 0.000 1.383 253 H HN 0.223 nan 8.280 nan 0.000 0.508 254 R N -0.525 119.830 120.500 -0.243 0.000 2.096 254 R HA -0.122 4.201 4.340 -0.029 0.000 0.235 254 R C 1.812 177.962 176.300 -0.250 0.000 1.127 254 R CA 1.848 57.714 56.100 -0.391 0.000 0.968 254 R CB -0.270 29.855 30.300 -0.291 0.000 0.861 254 R HN 0.383 nan 8.270 nan 0.000 0.440 255 T N 1.863 116.347 114.554 -0.116 0.000 2.746 255 T HA -0.163 4.170 4.350 -0.029 0.000 0.267 255 T C 1.684 176.368 174.700 -0.028 0.000 1.039 255 T CA 1.269 63.367 62.100 -0.004 0.000 1.142 255 T CB -0.240 68.659 68.868 0.052 0.000 0.866 255 T HN 0.180 nan 8.240 nan 0.000 0.444 256 L N 2.209 123.372 121.223 -0.100 0.000 1.994 256 L HA -0.057 4.266 4.340 -0.029 0.000 0.208 256 L C 2.492 179.299 176.870 -0.106 0.000 1.071 256 L CA 1.760 56.544 54.840 -0.092 0.000 0.745 256 L CB -0.694 41.304 42.059 -0.100 0.000 0.892 256 L HN 0.283 nan 8.230 nan 0.000 0.431 257 V N -4.335 115.450 119.914 -0.214 0.000 3.235 257 V HA -0.065 4.038 4.120 -0.029 0.000 0.259 257 V C 1.866 178.069 176.094 0.181 0.000 1.133 257 V CA 1.043 63.286 62.300 -0.096 0.000 1.128 257 V CB -0.991 30.698 31.823 -0.222 0.000 0.757 257 V HN 0.544 nan 8.190 nan 0.000 0.469 258 Y N 1.290 121.542 120.300 -0.080 0.000 2.483 258 Y HA 0.559 5.091 4.550 -0.029 0.000 0.258 258 Y C 1.609 177.490 175.900 -0.031 0.000 1.083 258 Y CA -0.100 57.971 58.100 -0.048 0.000 1.283 258 Y CB 0.996 39.434 38.460 -0.037 0.000 1.178 258 Y HN 0.533 nan 8.280 nan 0.000 0.515 259 G N 0.479 109.364 108.800 0.141 0.000 2.757 259 G HA2 0.211 4.154 3.960 -0.029 0.000 0.638 259 G HA3 0.211 4.154 3.960 -0.029 0.000 0.638 259 G C -0.037 174.938 174.900 0.126 0.000 1.344 259 G CA -0.607 44.552 45.100 0.098 0.000 0.855 259 G HN 0.990 nan 8.290 nan 0.000 0.537 260 G N -1.329 107.557 108.800 0.142 0.000 2.384 260 G HA2 0.422 4.365 3.960 -0.029 0.000 0.204 260 G HA3 0.422 4.365 3.960 -0.029 0.000 0.204 260 G C -0.518 174.533 174.900 0.250 0.000 1.237 260 G CA 0.173 45.404 45.100 0.218 0.000 1.060 260 G HN 2.231 nan 8.290 nan 0.000 0.514 261 I N -0.548 120.209 120.570 0.312 0.000 2.686 261 I HA 0.773 4.926 4.170 -0.029 0.000 0.295 261 I C -1.453 174.858 176.117 0.322 0.000 1.114 261 I CA -1.284 60.186 61.300 0.283 0.000 1.038 261 I CB 1.875 40.039 38.000 0.273 0.000 1.238 261 I HN 0.817 nan 8.210 nan 0.000 0.420 262 F N 8.024 128.058 119.950 0.139 0.000 2.507 262 F HA 0.738 5.249 4.527 -0.027 0.000 0.325 262 F C -1.484 174.394 175.800 0.130 0.000 1.116 262 F CA -0.630 57.459 58.000 0.148 0.000 0.930 262 F CB 1.679 40.748 39.000 0.116 0.000 1.146 262 F HN 0.268 nan 8.300 nan 0.000 0.447 263 M N 6.796 125.934 119.600 -0.771 0.000 2.326 263 M HA 0.317 4.780 4.480 -0.029 0.000 0.292 263 M C -1.959 173.954 176.300 -0.644 0.000 1.081 263 M CA -0.680 54.284 55.300 -0.560 0.000 0.919 263 M CB 2.455 34.876 32.600 -0.297 0.000 1.634 263 M HN 0.625 nan 8.290 nan 0.000 0.451 264 Y N 4.406 124.476 120.300 -0.382 0.000 2.544 264 Y HA 0.417 4.950 4.550 -0.029 0.000 0.347 264 Y C -2.698 173.146 175.900 -0.093 0.000 1.089 264 Y CA -2.077 55.922 58.100 -0.169 0.000 1.230 264 Y CB 0.913 39.361 38.460 -0.019 0.000 1.101 264 Y HN 0.342 nan 8.280 nan 0.000 0.641 265 P HA 0.370 nan 4.420 nan 0.000 0.277 265 P C -0.343 177.026 177.300 0.115 0.000 1.271 265 P CA -0.277 62.851 63.100 0.048 0.000 0.795 265 P CB 1.388 33.072 31.700 -0.026 0.000 1.101 266 A N 1.381 124.254 122.820 0.088 0.000 2.346 266 A HA 0.460 4.763 4.320 -0.029 0.000 0.252 266 A C 0.376 178.025 177.584 0.108 0.000 1.089 266 A CA 0.039 52.126 52.037 0.083 0.000 0.797 266 A CB -0.700 18.332 19.000 0.053 0.000 1.047 266 A HN 0.839 nan 8.150 nan 0.000 0.494 267 N N -1.388 117.363 118.700 0.085 0.000 2.853 267 N HA 0.279 5.002 4.740 -0.029 0.000 0.258 267 N C -0.063 175.480 175.510 0.056 0.000 1.444 267 N CA -0.732 52.376 53.050 0.097 0.000 0.837 267 N CB 0.738 39.273 38.487 0.081 0.000 1.489 267 N HN 0.392 nan 8.380 nan 0.000 0.529 268 K N -0.551 119.878 120.400 0.048 0.000 2.127 268 K HA -0.119 4.184 4.320 -0.029 0.000 0.208 268 K C 0.723 177.339 176.600 0.025 0.000 1.047 268 K CA 1.345 57.651 56.287 0.032 0.000 0.927 268 K CB -0.103 32.410 32.500 0.022 0.000 0.716 268 K HN 0.424 nan 8.250 nan 0.000 0.450 269 K N -0.056 120.358 120.400 0.023 0.000 2.314 269 K HA 0.087 4.390 4.320 -0.029 0.000 0.198 269 K C 0.401 177.013 176.600 0.020 0.000 1.045 269 K CA 0.434 56.735 56.287 0.024 0.000 0.988 269 K CB 0.833 33.354 32.500 0.034 0.000 0.783 269 K HN -0.117 nan 8.250 nan 0.000 0.484 270 S N 2.105 117.816 115.700 0.018 0.000 2.664 270 S HA 0.271 4.724 4.470 -0.029 0.000 0.262 270 S C -2.254 172.360 174.600 0.024 0.000 1.229 270 S CA -1.063 57.147 58.200 0.017 0.000 1.151 270 S CB 2.073 65.280 63.200 0.013 0.000 1.054 270 S HN -0.131 nan 8.310 nan 0.000 0.483 271 P HA -0.090 nan 4.420 nan 0.000 0.218 271 P C 0.739 178.046 177.300 0.011 0.000 1.148 271 P CA 1.110 64.220 63.100 0.017 0.000 0.822 271 P CB 0.216 31.923 31.700 0.011 0.000 0.784 272 K N -0.919 119.484 120.400 0.005 0.000 2.514 272 K HA 0.373 4.676 4.320 -0.029 0.000 0.207 272 K C 1.070 177.668 176.600 -0.004 0.000 1.035 272 K CA 0.246 56.529 56.287 -0.006 0.000 1.113 272 K CB 0.104 32.595 32.500 -0.016 0.000 0.846 272 K HN 0.150 nan 8.250 nan 0.000 0.491 273 G N 2.093 110.906 108.800 0.022 0.000 2.598 273 G HA2 -0.368 3.575 3.960 -0.029 0.000 0.244 273 G HA3 -0.368 3.575 3.960 -0.029 0.000 0.244 273 G C 0.506 175.379 174.900 -0.045 0.000 1.302 273 G CA 0.442 45.572 45.100 0.050 0.000 0.903 273 G HN 0.293 nan 8.290 nan 0.000 0.575 274 K N -1.093 119.169 120.400 -0.229 0.000 2.344 274 K HA 0.334 4.637 4.320 -0.029 0.000 0.200 274 K C 1.329 177.743 176.600 -0.310 0.000 1.132 274 K CA -0.163 55.914 56.287 -0.349 0.000 0.935 274 K CB -0.013 32.090 32.500 -0.661 0.000 1.089 274 K HN 0.491 nan 8.250 nan 0.000 0.496 275 L N 3.427 124.420 121.223 -0.383 0.000 2.485 275 L HA 0.082 4.405 4.340 -0.029 0.000 0.275 275 L C -0.010 176.778 176.870 -0.138 0.000 1.207 275 L CA -0.220 54.501 54.840 -0.199 0.000 0.855 275 L CB 0.161 42.153 42.059 -0.112 0.000 1.114 275 L HN 0.110 nan 8.230 nan 0.000 0.485 276 R N 1.602 122.014 120.500 -0.146 0.000 2.265 276 R HA 0.132 4.455 4.340 -0.029 0.000 0.314 276 R C 0.665 176.762 176.300 -0.338 0.000 1.053 276 R CA -0.502 55.426 56.100 -0.287 0.000 0.931 276 R CB 0.679 30.672 30.300 -0.513 0.000 1.024 276 R HN 0.466 nan 8.270 nan 0.000 0.457 277 L N 3.664 124.724 121.223 -0.271 0.000 1.989 277 L HA -0.151 4.172 4.340 -0.029 0.000 0.211 277 L C 1.356 178.104 176.870 -0.204 0.000 1.071 277 L CA 1.890 56.618 54.840 -0.187 0.000 0.749 277 L CB -0.416 41.567 42.059 -0.127 0.000 0.890 277 L HN 0.702 nan 8.230 nan 0.000 0.431 278 L N -1.230 119.804 121.223 -0.314 0.000 2.046 278 L HA -0.203 4.119 4.340 -0.029 0.000 0.208 278 L C 2.137 178.973 176.870 -0.057 0.000 1.077 278 L CA 1.771 56.512 54.840 -0.164 0.000 0.747 278 L CB -0.751 41.235 42.059 -0.122 0.000 0.896 278 L HN 0.538 nan 8.230 nan 0.000 0.432 279 Y N -3.241 117.078 120.300 0.031 0.000 2.481 279 Y HA 0.366 4.899 4.550 -0.028 0.000 0.247 279 Y C 1.638 177.560 175.900 0.038 0.000 1.151 279 Y CA -0.561 57.565 58.100 0.043 0.000 1.238 279 Y CB -0.191 38.281 38.460 0.020 0.000 1.179 279 Y HN 0.038 nan 8.280 nan 0.000 0.524 280 E N -0.290 119.914 120.200 0.007 0.000 2.756 280 E HA 0.066 4.399 4.350 -0.029 0.000 0.192 280 E C 1.515 178.115 176.600 -0.001 0.000 1.022 280 E CA 0.739 57.158 56.400 0.032 0.000 1.224 280 E CB -0.221 29.494 29.700 0.026 0.000 1.252 280 E HN 0.302 nan 8.360 nan 0.000 0.494 281 C N 1.444 120.727 119.300 -0.028 0.000 2.436 281 C HA -0.064 4.378 4.460 -0.029 0.000 0.277 281 C C 2.417 177.421 174.990 0.024 0.000 1.241 281 C CA 0.990 60.012 59.018 0.006 0.000 1.721 281 C CB -1.278 26.457 27.740 -0.008 0.000 2.043 281 C HN 0.467 nan 8.230 nan 0.000 0.472 282 N N 1.010 119.720 118.700 0.018 0.000 2.084 282 N HA -0.115 4.608 4.740 -0.029 0.000 0.190 282 N C -1.005 174.540 175.510 0.058 0.000 1.030 282 N CA 1.394 54.476 53.050 0.054 0.000 0.849 282 N CB -0.744 37.791 38.487 0.080 0.000 1.012 282 N HN 0.409 nan 8.380 nan 0.000 0.423 283 P HA -0.140 nan 4.420 nan 0.000 0.215 283 P C 1.176 178.512 177.300 0.060 0.000 1.157 283 P CA 1.257 64.352 63.100 -0.009 0.000 0.868 283 P CB 0.096 31.763 31.700 -0.055 0.000 0.788 284 M N -1.256 118.370 119.600 0.044 0.000 2.229 284 M HA -0.029 4.434 4.480 -0.029 0.000 0.264 284 M C 2.084 178.426 176.300 0.070 0.000 1.063 284 M CA 1.539 56.866 55.300 0.045 0.000 1.114 284 M CB -1.985 30.601 32.600 -0.024 0.000 1.387 284 M HN -0.112 nan 8.290 nan 0.000 0.420 285 A N -0.908 121.961 122.820 0.081 0.000 1.930 285 A HA -0.201 4.101 4.320 -0.029 0.000 0.217 285 A C 2.167 179.807 177.584 0.094 0.000 1.175 285 A CA 1.235 53.321 52.037 0.081 0.000 0.627 285 A CB -1.010 18.039 19.000 0.081 0.000 0.815 285 A HN 0.474 nan 8.150 nan 0.000 0.443 286 Y N 0.488 120.785 120.300 -0.005 0.000 2.163 286 Y HA -0.159 4.374 4.550 -0.030 0.000 0.288 286 Y C 2.394 178.288 175.900 -0.010 0.000 1.136 286 Y CA 1.892 59.984 58.100 -0.014 0.000 1.147 286 Y CB -0.357 38.075 38.460 -0.046 0.000 0.987 286 Y HN 0.060 nan 8.280 nan 0.000 0.509 287 V N 0.230 120.193 119.914 0.082 0.000 2.287 287 V HA -0.395 3.708 4.120 -0.029 0.000 0.248 287 V C 2.472 178.541 176.094 -0.043 0.000 1.053 287 V CA 2.128 64.435 62.300 0.011 0.000 1.027 287 V CB -0.678 31.216 31.823 0.119 0.000 0.646 287 V HN 0.442 nan 8.190 nan 0.000 0.447 288 M N -0.599 118.999 119.600 -0.004 0.000 2.080 288 M HA -0.191 4.272 4.480 -0.029 0.000 0.260 288 M C 2.223 178.494 176.300 -0.047 0.000 1.068 288 M CA 1.777 57.072 55.300 -0.008 0.000 1.109 288 M CB -1.203 31.410 32.600 0.022 0.000 1.342 288 M HN 0.447 nan 8.290 nan 0.000 0.405 289 E N -0.413 119.740 120.200 -0.079 0.000 2.153 289 E HA -0.173 4.159 4.350 -0.029 0.000 0.194 289 E C 1.902 178.414 176.600 -0.147 0.000 0.988 289 E CA 0.734 57.076 56.400 -0.097 0.000 0.811 289 E CB 0.040 29.685 29.700 -0.091 0.000 0.746 289 E HN 0.305 nan 8.360 nan 0.000 0.466 290 K N 0.061 120.313 120.400 -0.246 0.000 2.288 290 K HA -0.013 4.290 4.320 -0.029 0.000 0.201 290 K C 1.521 178.050 176.600 -0.119 0.000 1.048 290 K CA 0.622 56.769 56.287 -0.233 0.000 0.956 290 K CB 0.132 32.418 32.500 -0.356 0.000 0.746 290 K HN 0.034 nan 8.250 nan 0.000 0.461 291 A N -0.069 122.698 122.820 -0.089 0.000 2.275 291 A HA 0.348 4.650 4.320 -0.029 0.000 0.212 291 A C 1.144 178.709 177.584 -0.032 0.000 1.201 291 A CA 0.703 52.711 52.037 -0.049 0.000 0.843 291 A CB -0.047 18.933 19.000 -0.034 0.000 0.873 291 A HN 0.301 nan 8.150 nan 0.000 0.492 292 G N -1.777 107.000 108.800 -0.038 0.000 2.132 292 G HA2 0.012 3.954 3.960 -0.029 0.000 0.234 292 G HA3 0.012 3.954 3.960 -0.029 0.000 0.234 292 G C 0.606 175.502 174.900 -0.007 0.000 0.989 292 G CA 0.288 45.376 45.100 -0.020 0.000 0.676 292 G HN 1.319 nan 8.290 nan 0.000 0.522 293 G N -1.187 107.607 108.800 -0.008 0.000 2.705 293 G HA2 0.820 4.763 3.960 -0.029 0.000 0.299 293 G HA3 0.820 4.763 3.960 -0.029 0.000 0.299 293 G C -0.311 174.594 174.900 0.008 0.000 1.315 293 G CA -1.065 44.041 45.100 0.010 0.000 1.045 293 G HN 0.665 nan 8.290 nan 0.000 0.517 294 L N -0.738 120.498 121.223 0.022 0.000 2.333 294 L HA 0.768 5.090 4.340 -0.029 0.000 0.263 294 L C -0.224 176.663 176.870 0.028 0.000 1.014 294 L CA -1.139 53.712 54.840 0.018 0.000 0.820 294 L CB 2.498 44.566 42.059 0.015 0.000 1.352 294 L HN 0.652 nan 8.230 nan 0.000 0.421 295 A N 0.835 123.669 122.820 0.023 0.000 2.476 295 A HA 0.676 4.979 4.320 -0.029 0.000 0.280 295 A C -0.748 176.842 177.584 0.010 0.000 1.081 295 A CA -0.366 51.690 52.037 0.032 0.000 0.753 295 A CB 1.756 20.784 19.000 0.047 0.000 1.248 295 A HN 0.583 nan 8.150 nan 0.000 0.424 296 T N 0.001 114.549 114.554 -0.009 0.000 2.901 296 T HA 0.584 4.917 4.350 -0.029 0.000 0.293 296 T C 1.222 175.878 174.700 -0.075 0.000 1.084 296 T CA 0.490 62.562 62.100 -0.047 0.000 1.008 296 T CB 1.511 70.335 68.868 -0.072 0.000 1.170 296 T HN 1.137 nan 8.240 nan 0.000 0.509 297 T N -0.774 113.711 114.554 -0.114 0.000 3.065 297 T HA 0.397 4.730 4.350 -0.029 0.000 0.252 297 T C 1.556 176.075 174.700 -0.301 0.000 1.099 297 T CA 1.038 63.052 62.100 -0.142 0.000 1.063 297 T CB -0.049 68.747 68.868 -0.121 0.000 0.948 297 T HN 1.517 nan 8.240 nan 0.000 0.506 298 G N 1.287 109.860 108.800 -0.380 0.000 2.231 298 G HA2 -0.183 3.759 3.960 -0.029 0.000 0.206 298 G HA3 -0.183 3.759 3.960 -0.029 0.000 0.206 298 G C 0.772 175.301 174.900 -0.619 0.000 0.996 298 G CA 0.193 44.817 45.100 -0.793 0.000 0.645 298 G HN 0.538 nan 8.290 nan 0.000 0.498 299 K N 0.142 120.335 120.400 -0.346 0.000 2.538 299 K HA 0.298 4.601 4.320 -0.029 0.000 0.215 299 K C 0.414 176.948 176.600 -0.110 0.000 1.345 299 K CA 0.699 56.869 56.287 -0.194 0.000 0.985 299 K CB 1.181 33.585 32.500 -0.161 0.000 1.116 299 K HN 0.640 nan 8.250 nan 0.000 0.582 300 E N 0.107 120.244 120.200 -0.105 0.000 2.407 300 E HA 0.530 4.863 4.350 -0.029 0.000 0.279 300 E C -1.500 175.070 176.600 -0.050 0.000 1.012 300 E CA -1.126 55.237 56.400 -0.061 0.000 0.800 300 E CB 1.366 31.038 29.700 -0.047 0.000 1.276 300 E HN -0.020 nan 8.360 nan 0.000 0.452 301 A N 1.863 124.667 122.820 -0.027 0.000 2.488 301 A HA 0.246 4.549 4.320 -0.029 0.000 0.249 301 A C 1.146 178.728 177.584 -0.003 0.000 1.083 301 A CA -0.301 51.730 52.037 -0.011 0.000 0.768 301 A CB 0.454 19.456 19.000 0.004 0.000 1.017 301 A HN 0.523 nan 8.150 nan 0.000 0.496 302 V N 3.562 123.478 119.914 0.003 0.000 2.332 302 V HA -0.277 3.826 4.120 -0.029 0.000 0.248 302 V C 2.312 178.425 176.094 0.030 0.000 1.055 302 V CA 2.323 64.630 62.300 0.012 0.000 1.038 302 V CB -0.894 30.943 31.823 0.023 0.000 0.651 302 V HN 0.845 nan 8.190 nan 0.000 0.450 303 L N -0.216 121.037 121.223 0.051 0.000 2.456 303 L HA -0.118 4.205 4.340 -0.029 0.000 0.224 303 L C 1.682 178.591 176.870 0.065 0.000 1.148 303 L CA 0.976 55.863 54.840 0.079 0.000 0.825 303 L CB -0.509 41.615 42.059 0.108 0.000 0.937 303 L HN 0.365 nan 8.230 nan 0.000 0.450 304 D N -0.149 120.273 120.400 0.038 0.000 2.349 304 D HA 0.200 4.822 4.640 -0.029 0.000 0.214 304 D C 0.824 177.131 176.300 0.012 0.000 1.063 304 D CA 0.204 54.220 54.000 0.027 0.000 0.847 304 D CB 0.458 41.269 40.800 0.017 0.000 0.933 304 D HN 0.233 nan 8.370 nan 0.000 0.513 305 I N 1.512 122.086 120.570 0.007 0.000 2.556 305 I HA -0.024 4.129 4.170 -0.029 0.000 0.284 305 I C 0.235 176.344 176.117 -0.012 0.000 1.114 305 I CA -0.210 61.085 61.300 -0.008 0.000 1.418 305 I CB 1.241 39.232 38.000 -0.015 0.000 1.394 305 I HN -0.359 nan 8.210 nan 0.000 0.552 306 V N 9.001 128.902 119.914 -0.020 0.000 2.353 306 V HA 0.203 4.306 4.120 -0.029 0.000 0.264 306 V C -1.648 174.422 176.094 -0.041 0.000 1.049 306 V CA -1.450 60.831 62.300 -0.032 0.000 0.896 306 V CB 0.465 32.271 31.823 -0.028 0.000 1.025 306 V HN 0.642 nan 8.190 nan 0.000 0.475 307 P HA 0.190 nan 4.420 nan 0.000 0.272 307 P C 0.430 177.696 177.300 -0.057 0.000 1.223 307 P CA -0.013 63.051 63.100 -0.060 0.000 0.784 307 P CB 1.242 32.895 31.700 -0.079 0.000 0.923 308 T N -3.479 111.047 114.554 -0.048 0.000 3.004 308 T HA 0.171 4.504 4.350 -0.029 0.000 0.266 308 T C -0.047 174.632 174.700 -0.036 0.000 0.986 308 T CA -0.058 62.019 62.100 -0.039 0.000 0.902 308 T CB 0.011 68.863 68.868 -0.027 0.000 1.118 308 T HN 0.387 nan 8.240 nan 0.000 0.522 309 D N 1.168 121.542 120.400 -0.042 0.000 2.863 309 D HA 0.309 4.931 4.640 -0.029 0.000 0.245 309 D C 1.172 177.427 176.300 -0.075 0.000 1.211 309 D CA -1.019 52.961 54.000 -0.034 0.000 0.888 309 D CB 1.602 42.400 40.800 -0.002 0.000 1.483 309 D HN 0.278 nan 8.370 nan 0.000 0.533 310 I N 0.949 121.444 120.570 -0.124 0.000 2.700 310 I HA -0.067 4.086 4.170 -0.029 0.000 0.261 310 I C 0.446 176.377 176.117 -0.310 0.000 1.219 310 I CA 0.999 62.160 61.300 -0.231 0.000 1.463 310 I CB -0.089 37.725 38.000 -0.310 0.000 1.092 310 I HN 0.273 nan 8.210 nan 0.000 0.452 311 H N 2.158 121.242 119.070 0.023 0.000 2.528 311 H HA 0.244 4.783 4.556 -0.029 0.000 0.282 311 H C 0.273 175.572 175.328 -0.048 0.000 1.097 311 H CA -0.320 55.747 56.048 0.032 0.000 1.121 311 H CB -0.021 29.794 29.762 0.087 0.000 1.590 311 H HN 0.621 nan 8.280 nan 0.000 0.553 312 Q N 1.183 120.977 119.800 -0.009 0.000 2.421 312 Q HA 0.229 4.551 4.340 -0.029 0.000 0.255 312 Q C -0.392 175.564 176.000 -0.074 0.000 1.013 312 Q CA -0.223 55.563 55.803 -0.029 0.000 0.895 312 Q CB 1.365 30.079 28.738 -0.040 0.000 1.271 312 Q HN 0.191 nan 8.270 nan 0.000 0.460 313 R N 0.595 121.062 120.500 -0.054 0.000 2.596 313 R HA 0.809 5.131 4.340 -0.029 0.000 0.267 313 R C -1.033 175.229 176.300 -0.063 0.000 1.026 313 R CA -0.393 55.664 56.100 -0.072 0.000 1.087 313 R CB 1.692 31.958 30.300 -0.057 0.000 1.132 313 R HN 0.788 nan 8.270 nan 0.000 0.531 314 A N 1.739 124.521 122.820 -0.063 0.000 2.540 314 A HA 0.521 4.824 4.320 -0.029 0.000 0.297 314 A C -2.760 174.811 177.584 -0.021 0.000 1.056 314 A CA -1.668 50.344 52.037 -0.042 0.000 0.700 314 A CB 1.698 20.672 19.000 -0.044 0.000 1.280 314 A HN 0.383 nan 8.150 nan 0.000 0.398 315 P HA 0.560 nan 4.420 nan 0.000 0.272 315 P C -0.717 176.594 177.300 0.019 0.000 1.223 315 P CA -0.017 63.094 63.100 0.019 0.000 0.784 315 P CB 0.765 32.457 31.700 -0.013 0.000 0.923 316 I N 2.022 122.628 120.570 0.059 0.000 2.644 316 I HA 0.458 4.611 4.170 -0.029 0.000 0.291 316 I C -1.655 174.499 176.117 0.061 0.000 1.180 316 I CA -0.688 60.655 61.300 0.070 0.000 1.040 316 I CB 1.180 39.260 38.000 0.133 0.000 1.255 316 I HN 0.163 nan 8.210 nan 0.000 0.422 317 I N 8.393 128.983 120.570 0.033 0.000 2.478 317 I HA 0.463 4.616 4.170 -0.029 0.000 0.287 317 I C -1.271 174.884 176.117 0.062 0.000 1.042 317 I CA -0.601 60.705 61.300 0.010 0.000 1.067 317 I CB 1.763 39.729 38.000 -0.056 0.000 1.233 317 I HN 0.410 nan 8.210 nan 0.000 0.431 318 L N 4.384 125.688 121.223 0.136 0.000 2.403 318 L HA 1.158 5.481 4.340 -0.029 0.000 0.253 318 L C -0.091 176.869 176.870 0.149 0.000 1.045 318 L CA -0.335 54.586 54.840 0.134 0.000 0.845 318 L CB 1.613 43.764 42.059 0.154 0.000 1.447 318 L HN 0.729 nan 8.230 nan 0.000 0.411 319 G N -0.667 108.198 108.800 0.108 0.000 2.260 319 G HA2 0.142 4.084 3.960 -0.029 0.000 0.250 319 G HA3 0.142 4.084 3.960 -0.029 0.000 0.250 319 G C -1.081 173.870 174.900 0.085 0.000 1.340 319 G CA -0.421 44.744 45.100 0.109 0.000 1.056 319 G HN 0.861 nan 8.290 nan 0.000 0.471 320 S N 3.232 118.991 115.700 0.099 0.000 2.563 320 S HA 0.291 4.744 4.470 -0.029 0.000 0.294 320 S C -0.515 174.131 174.600 0.077 0.000 1.279 320 S CA 0.243 58.494 58.200 0.085 0.000 1.069 320 S CB 1.503 64.766 63.200 0.105 0.000 0.828 320 S HN 0.585 nan 8.310 nan 0.000 0.497 321 P HA -0.190 nan 4.420 nan 0.000 0.216 321 P C 0.887 178.220 177.300 0.054 0.000 1.153 321 P CA 1.353 64.480 63.100 0.045 0.000 0.858 321 P CB 0.212 31.931 31.700 0.032 0.000 0.789 322 E N -0.437 119.805 120.200 0.069 0.000 2.150 322 E HA -0.137 4.196 4.350 -0.029 0.000 0.193 322 E C 1.806 178.470 176.600 0.108 0.000 0.985 322 E CA 0.849 57.297 56.400 0.080 0.000 0.814 322 E CB -0.280 29.471 29.700 0.085 0.000 0.752 322 E HN 0.335 nan 8.360 nan 0.000 0.466 323 D N 0.348 120.831 120.400 0.139 0.000 2.103 323 D HA -0.097 4.525 4.640 -0.029 0.000 0.199 323 D C 2.156 178.500 176.300 0.073 0.000 0.978 323 D CA 0.785 54.897 54.000 0.186 0.000 0.829 323 D CB -0.072 40.892 40.800 0.273 0.000 0.981 323 D HN 0.018 nan 8.370 nan 0.000 0.464 324 V N 1.330 121.268 119.914 0.040 0.000 2.407 324 V HA -0.207 3.896 4.120 -0.029 0.000 0.248 324 V C 2.530 178.608 176.094 -0.027 0.000 1.055 324 V CA 1.752 64.037 62.300 -0.024 0.000 1.049 324 V CB -0.760 31.067 31.823 0.006 0.000 0.662 324 V HN 0.202 nan 8.190 nan 0.000 0.455 325 T N -0.650 113.911 114.554 0.012 0.000 2.788 325 T HA -0.227 4.106 4.350 -0.029 0.000 0.268 325 T C 1.879 176.593 174.700 0.024 0.000 1.044 325 T CA 1.720 63.831 62.100 0.019 0.000 1.139 325 T CB -0.190 68.697 68.868 0.031 0.000 0.867 325 T HN 0.639 nan 8.240 nan 0.000 0.454 326 E N 0.330 120.555 120.200 0.043 0.000 2.085 326 E HA -0.151 4.182 4.350 -0.029 0.000 0.194 326 E C 2.113 178.735 176.600 0.037 0.000 0.994 326 E CA 0.871 57.316 56.400 0.074 0.000 0.801 326 E CB -0.137 29.660 29.700 0.162 0.000 0.743 326 E HN 0.260 nan 8.360 nan 0.000 0.453 327 L N 0.834 121.987 121.223 -0.116 0.000 2.109 327 L HA -0.075 4.247 4.340 -0.029 0.000 0.207 327 L C 2.081 178.961 176.870 0.016 0.000 1.086 327 L CA 1.354 56.051 54.840 -0.240 0.000 0.760 327 L CB -0.461 41.236 42.059 -0.602 0.000 0.910 327 L HN 0.225 nan 8.230 nan 0.000 0.437 328 L N -0.573 120.671 121.223 0.035 0.000 2.083 328 L HA -0.230 4.093 4.340 -0.029 0.000 0.209 328 L C 2.472 179.407 176.870 0.108 0.000 1.083 328 L CA 1.498 56.393 54.840 0.092 0.000 0.752 328 L CB -0.431 41.644 42.059 0.026 0.000 0.899 328 L HN 0.374 nan 8.230 nan 0.000 0.433 329 E N 0.040 120.280 120.200 0.066 0.000 2.150 329 E HA -0.205 4.127 4.350 -0.029 0.000 0.193 329 E C 2.219 178.858 176.600 0.065 0.000 0.985 329 E CA 1.093 57.526 56.400 0.056 0.000 0.814 329 E CB -0.070 29.653 29.700 0.039 0.000 0.752 329 E HN 0.524 nan 8.360 nan 0.000 0.466 330 I N 0.130 120.741 120.570 0.069 0.000 2.252 330 I HA -0.262 3.890 4.170 -0.029 0.000 0.245 330 I C 2.022 178.211 176.117 0.119 0.000 1.102 330 I CA 1.093 62.437 61.300 0.072 0.000 1.385 330 I CB -0.286 37.734 38.000 0.034 0.000 1.064 330 I HN 0.074 nan 8.210 nan 0.000 0.414 331 Y N 1.430 121.769 120.300 0.064 0.000 2.165 331 Y HA -0.289 4.244 4.550 -0.029 0.000 0.286 331 Y C 2.790 178.729 175.900 0.064 0.000 1.155 331 Y CA 1.657 59.790 58.100 0.056 0.000 1.164 331 Y CB -0.459 37.996 38.460 -0.007 0.000 0.978 331 Y HN 0.206 nan 8.280 nan 0.000 0.513 332 Q N -0.158 119.759 119.800 0.195 0.000 2.084 332 Q HA -0.248 4.075 4.340 -0.029 0.000 0.202 332 Q C 2.283 178.320 176.000 0.063 0.000 0.978 332 Q CA 1.698 57.565 55.803 0.106 0.000 0.844 332 Q CB -0.223 28.555 28.738 0.066 0.000 0.898 332 Q HN 0.396 nan 8.270 nan 0.000 0.426 333 K N 0.020 120.436 120.400 0.027 0.000 2.097 333 K HA -0.189 4.114 4.320 -0.029 0.000 0.206 333 K C 1.770 178.290 176.600 -0.133 0.000 1.049 333 K CA 1.239 57.481 56.287 -0.074 0.000 0.933 333 K CB 0.031 32.447 32.500 -0.140 0.000 0.717 333 K HN 0.339 nan 8.250 nan 0.000 0.442 334 H N -0.262 118.804 119.070 -0.006 0.000 2.502 334 H HA 0.115 4.654 4.556 -0.029 0.000 0.283 334 H C 0.888 176.225 175.328 0.016 0.000 1.015 334 H CA 0.598 56.639 56.048 -0.011 0.000 1.298 334 H CB 0.128 29.862 29.762 -0.047 0.000 1.411 334 H HN 0.271 nan 8.280 nan 0.000 0.556 335 A N 0.000 122.900 122.820 0.133 0.000 2.254 335 A HA 0.000 4.303 4.320 -0.029 0.000 0.244 335 A CA 0.000 52.095 52.037 0.097 0.000 0.836 335 A CB 0.000 19.057 19.000 0.095 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486