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 1fpj_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.529 175.510 0.031 0.000 1.280 9 N CA 0.000 53.066 53.050 0.027 0.000 0.885 9 N CB 0.000 38.502 38.487 0.025 0.000 1.341 10 I N 2.994 123.589 120.570 0.041 0.000 2.787 10 I HA 0.522 4.692 4.170 -0.000 0.000 0.294 10 I C -1.585 174.575 176.117 0.071 0.000 1.365 10 I CA -0.735 60.593 61.300 0.048 0.000 1.029 10 I CB 1.869 39.895 38.000 0.042 0.000 1.313 10 I HN 0.234 nan 8.210 nan 0.000 0.431 11 V N 5.394 125.362 119.914 0.091 0.000 2.384 11 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 11 V C 0.359 176.561 176.094 0.181 0.000 1.020 11 V CA -0.376 62.009 62.300 0.141 0.000 0.850 11 V CB 1.561 33.484 31.823 0.167 0.000 0.987 11 V HN 0.830 nan 8.190 nan 0.000 0.436 12 T N 1.841 116.502 114.554 0.178 0.000 2.944 12 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 12 T C 0.879 175.684 174.700 0.175 0.000 1.010 12 T CA -0.574 61.631 62.100 0.175 0.000 1.025 12 T CB 1.708 70.642 68.868 0.110 0.000 1.079 12 T HN 0.304 nan 8.240 nan 0.000 0.516 13 L N 1.395 122.641 121.223 0.039 0.000 2.046 13 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 13 L C 2.652 179.491 176.870 -0.052 0.000 1.077 13 L CA 2.167 56.841 54.840 -0.276 0.000 0.747 13 L CB -1.356 40.380 42.059 -0.537 0.000 0.896 13 L HN 0.975 nan 8.230 nan 0.000 0.432 14 T N -0.510 114.043 114.554 -0.002 0.000 2.665 14 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 14 T C 2.005 176.733 174.700 0.047 0.000 1.035 14 T CA 1.842 63.949 62.100 0.012 0.000 1.151 14 T CB -0.350 68.529 68.868 0.018 0.000 0.862 14 T HN 0.351 nan 8.240 nan 0.000 0.438 15 R N -0.224 120.328 120.500 0.086 0.000 2.073 15 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 15 R C 2.305 178.686 176.300 0.136 0.000 1.134 15 R CA 1.455 57.614 56.100 0.098 0.000 0.952 15 R CB -0.505 29.863 30.300 0.114 0.000 0.850 15 R HN 0.424 nan 8.270 nan 0.000 0.433 16 F N 0.904 120.879 119.950 0.042 0.000 2.069 16 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 16 F C 2.013 177.825 175.800 0.021 0.000 1.113 16 F CA 1.691 59.733 58.000 0.071 0.000 1.214 16 F CB -0.421 38.690 39.000 0.184 0.000 0.978 16 F HN -0.189 nan 8.300 nan 0.000 0.474 17 V N 0.389 120.369 119.914 0.110 0.000 2.332 17 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 17 V C 2.329 178.362 176.094 -0.102 0.000 1.055 17 V CA 2.126 64.401 62.300 -0.040 0.000 1.038 17 V CB -0.688 31.125 31.823 -0.017 0.000 0.651 17 V HN 0.488 nan 8.190 nan 0.000 0.450 18 M N 0.293 119.860 119.600 -0.056 0.000 2.099 18 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 18 M C 2.007 178.262 176.300 -0.076 0.000 1.067 18 M CA 1.847 57.116 55.300 -0.052 0.000 1.124 18 M CB -0.616 31.971 32.600 -0.021 0.000 1.353 18 M HN 0.337 nan 8.290 nan 0.000 0.410 19 E N -0.759 119.387 120.200 -0.090 0.000 2.110 19 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 19 E C 2.068 178.575 176.600 -0.155 0.000 0.988 19 E CA 1.152 57.491 56.400 -0.101 0.000 0.804 19 E CB -0.082 29.571 29.700 -0.079 0.000 0.745 19 E HN 0.536 nan 8.360 nan 0.000 0.458 20 Q N -0.601 119.043 119.800 -0.260 0.000 2.167 20 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 20 Q C 2.294 178.209 176.000 -0.142 0.000 0.970 20 Q CA 1.359 57.005 55.803 -0.262 0.000 0.855 20 Q CB -0.391 28.098 28.738 -0.416 0.000 0.911 20 Q HN 0.369 nan 8.270 nan 0.000 0.438 21 G N 0.514 109.246 108.800 -0.113 0.000 2.422 21 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 21 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 21 G C 1.642 176.514 174.900 -0.047 0.000 1.140 21 G CA 0.355 45.416 45.100 -0.065 0.000 0.775 21 G HN 0.244 nan 8.290 nan 0.000 0.545 22 R N 0.321 120.789 120.500 -0.053 0.000 2.062 22 R HA 0.100 4.440 4.340 -0.000 0.000 0.229 22 R C 2.585 178.865 176.300 -0.033 0.000 1.128 22 R CA 1.189 57.267 56.100 -0.037 0.000 0.960 22 R CB -0.165 30.115 30.300 -0.034 0.000 0.855 22 R HN 0.227 nan 8.270 nan 0.000 0.432 23 K N -0.044 120.328 120.400 -0.046 0.000 2.209 23 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 23 K C 1.605 178.190 176.600 -0.025 0.000 1.048 23 K CA 1.330 57.595 56.287 -0.036 0.000 0.940 23 K CB 0.034 32.505 32.500 -0.048 0.000 0.729 23 K HN 0.150 nan 8.250 nan 0.000 0.451 24 A N 1.066 123.869 122.820 -0.027 0.000 2.307 24 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 24 A C -0.011 177.573 177.584 -0.001 0.000 1.228 24 A CA -0.238 51.793 52.037 -0.011 0.000 0.857 24 A CB -0.239 18.755 19.000 -0.010 0.000 0.897 24 A HN 0.300 nan 8.150 nan 0.000 0.495 25 R N -0.935 119.562 120.500 -0.005 0.000 3.405 25 R HA -0.178 4.162 4.340 -0.000 0.000 0.258 25 R C 0.618 176.923 176.300 0.009 0.000 1.030 25 R CA 0.353 56.453 56.100 0.000 0.000 0.691 25 R CB -2.567 27.735 30.300 0.003 0.000 1.093 25 R HN 0.591 nan 8.270 nan 0.000 0.448 26 G N 0.172 108.978 108.800 0.010 0.000 2.572 26 G HA2 0.226 4.186 3.960 -0.000 0.000 0.261 26 G HA3 0.226 4.186 3.960 -0.000 0.000 0.261 26 G C 1.260 176.173 174.900 0.023 0.000 1.197 26 G CA 0.065 45.181 45.100 0.026 0.000 0.870 26 G HN 0.289 nan 8.290 nan 0.000 0.548 27 T N -2.873 111.702 114.554 0.036 0.000 3.035 27 T HA 0.263 4.613 4.350 -0.000 0.000 0.268 27 T C 1.765 176.480 174.700 0.025 0.000 1.109 27 T CA 1.145 63.262 62.100 0.028 0.000 1.119 27 T CB 0.004 68.892 68.868 0.034 0.000 0.900 27 T HN 2.105 nan 8.240 nan 0.000 0.503 28 G N 0.908 109.725 108.800 0.030 0.000 2.163 28 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.213 28 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.213 28 G C 0.466 175.386 174.900 0.033 0.000 0.991 28 G CA 0.466 45.576 45.100 0.017 0.000 0.653 28 G HN 0.584 nan 8.290 nan 0.000 0.518 29 E N -0.563 119.681 120.200 0.074 0.000 2.112 29 E HA 0.172 4.522 4.350 -0.000 0.000 0.190 29 E C 2.360 179.015 176.600 0.092 0.000 0.979 29 E CA 0.907 57.379 56.400 0.119 0.000 0.814 29 E CB -0.112 29.702 29.700 0.191 0.000 0.762 29 E HN 0.565 nan 8.360 nan 0.000 0.460 30 M N 0.028 119.656 119.600 0.047 0.000 2.419 30 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 30 M C 1.650 177.869 176.300 -0.135 0.000 1.082 30 M CA 1.061 56.260 55.300 -0.168 0.000 1.119 30 M CB 0.208 32.661 32.600 -0.246 0.000 1.398 30 M HN 0.104 nan 8.290 nan 0.000 0.453 31 T N -0.108 114.406 114.554 -0.067 0.000 2.812 31 T HA -0.168 4.182 4.350 -0.000 0.000 0.264 31 T C 1.559 176.221 174.700 -0.063 0.000 1.042 31 T CA 1.231 63.291 62.100 -0.067 0.000 1.140 31 T CB -0.139 68.702 68.868 -0.044 0.000 0.870 31 T HN 0.338 nan 8.240 nan 0.000 0.445 32 Q N 0.715 120.494 119.800 -0.035 0.000 2.084 32 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 32 Q C 2.111 178.082 176.000 -0.049 0.000 0.978 32 Q CA 1.131 56.921 55.803 -0.021 0.000 0.844 32 Q CB -0.669 28.082 28.738 0.022 0.000 0.898 32 Q HN 0.409 nan 8.270 nan 0.000 0.426 33 L N -0.490 120.688 121.223 -0.075 0.000 2.046 33 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 33 L C 1.812 178.570 176.870 -0.187 0.000 1.077 33 L CA 1.675 56.439 54.840 -0.127 0.000 0.747 33 L CB -0.455 41.498 42.059 -0.177 0.000 0.896 33 L HN 0.332 nan 8.230 nan 0.000 0.432 34 L N -0.777 120.333 121.223 -0.188 0.000 2.217 34 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 34 L C 1.972 178.727 176.870 -0.192 0.000 1.107 34 L CA 1.240 55.952 54.840 -0.212 0.000 0.783 34 L CB -0.551 41.405 42.059 -0.170 0.000 0.919 34 L HN 0.416 nan 8.230 nan 0.000 0.442 35 N N -1.196 117.424 118.700 -0.135 0.000 2.376 35 N HA -0.088 4.652 4.740 -0.000 0.000 0.177 35 N C 1.898 177.347 175.510 -0.102 0.000 1.024 35 N CA 0.681 53.670 53.050 -0.103 0.000 0.893 35 N CB 0.212 38.661 38.487 -0.063 0.000 0.980 35 N HN 0.103 nan 8.380 nan 0.000 0.439 36 S N 0.716 116.347 115.700 -0.115 0.000 2.387 36 S HA 0.031 4.501 4.470 -0.000 0.000 0.226 36 S C 1.864 176.364 174.600 -0.167 0.000 1.026 36 S CA 0.586 58.718 58.200 -0.115 0.000 0.972 36 S CB -0.089 63.047 63.200 -0.106 0.000 0.814 36 S HN 0.231 nan 8.310 nan 0.000 0.477 37 L N 0.718 121.794 121.223 -0.246 0.000 2.017 37 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 37 L C 2.805 179.524 176.870 -0.251 0.000 1.073 37 L CA 1.208 55.843 54.840 -0.342 0.000 0.745 37 L CB -0.566 41.157 42.059 -0.560 0.000 0.894 37 L HN 0.488 nan 8.230 nan 0.000 0.432 38 C N -0.237 118.933 119.300 -0.218 0.000 2.376 38 C HA -0.258 4.202 4.460 -0.000 0.000 0.275 38 C C 2.920 177.926 174.990 0.027 0.000 1.200 38 C CA 2.035 60.982 59.018 -0.119 0.000 1.756 38 C CB -0.821 26.861 27.740 -0.096 0.000 2.050 38 C HN 0.556 nan 8.230 nan 0.000 0.460 39 T N 0.762 115.307 114.554 -0.015 0.000 2.746 39 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 39 T C 2.119 176.815 174.700 -0.007 0.000 1.039 39 T CA 1.857 63.958 62.100 0.001 0.000 1.142 39 T CB -0.593 68.261 68.868 -0.024 0.000 0.866 39 T HN 0.757 nan 8.240 nan 0.000 0.444 40 A N 0.841 123.632 122.820 -0.050 0.000 1.902 40 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 40 A C 2.575 180.160 177.584 0.001 0.000 1.181 40 A CA 1.283 53.286 52.037 -0.056 0.000 0.623 40 A CB -0.990 17.934 19.000 -0.127 0.000 0.818 40 A HN 0.356 nan 8.150 nan 0.000 0.443 41 V N 0.080 120.021 119.914 0.044 0.000 2.407 41 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 41 V C 2.453 178.674 176.094 0.212 0.000 1.055 41 V CA 2.322 64.730 62.300 0.181 0.000 1.049 41 V CB -0.590 31.355 31.823 0.203 0.000 0.662 41 V HN 0.542 nan 8.190 nan 0.000 0.455 42 K N -0.013 120.493 120.400 0.178 0.000 2.097 42 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 42 K C 2.302 178.904 176.600 0.002 0.000 1.050 42 K CA 1.319 57.657 56.287 0.086 0.000 0.938 42 K CB -0.344 32.182 32.500 0.044 0.000 0.718 42 K HN 0.469 nan 8.250 nan 0.000 0.442 43 A N 1.400 124.216 122.820 -0.005 0.000 1.933 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 43 A C 2.075 179.617 177.584 -0.070 0.000 1.175 43 A CA 1.258 53.273 52.037 -0.037 0.000 0.628 43 A CB -0.509 18.471 19.000 -0.032 0.000 0.814 43 A HN 0.163 nan 8.150 nan 0.000 0.444 44 I N -1.101 119.420 120.570 -0.082 0.000 2.286 44 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 44 I C 2.794 178.690 176.117 -0.369 0.000 1.104 44 I CA 1.255 62.449 61.300 -0.176 0.000 1.397 44 I CB -0.341 37.587 38.000 -0.120 0.000 1.072 44 I HN 0.388 nan 8.210 nan 0.000 0.417 45 S N 0.450 115.921 115.700 -0.382 0.000 2.359 45 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 45 S C 2.129 176.588 174.600 -0.234 0.000 1.039 45 S CA 2.557 60.507 58.200 -0.416 0.000 1.042 45 S CB -0.418 62.737 63.200 -0.075 0.000 0.915 45 S HN 0.429 nan 8.310 nan 0.000 0.439 46 T N 1.876 116.347 114.554 -0.138 0.000 2.699 46 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 46 T C 1.990 176.637 174.700 -0.088 0.000 1.036 46 T CA 1.516 63.562 62.100 -0.091 0.000 1.147 46 T CB -0.710 68.118 68.868 -0.065 0.000 0.862 46 T HN 0.558 nan 8.240 nan 0.000 0.446 47 A N 0.622 123.378 122.820 -0.107 0.000 1.930 47 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 47 A C 2.564 180.096 177.584 -0.086 0.000 1.175 47 A CA 1.116 53.105 52.037 -0.081 0.000 0.627 47 A CB -0.836 18.117 19.000 -0.078 0.000 0.815 47 A HN 0.367 nan 8.150 nan 0.000 0.443 48 V N 0.810 120.634 119.914 -0.151 0.000 2.427 48 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 48 V C 2.247 178.303 176.094 -0.063 0.000 1.051 48 V CA 1.882 64.106 62.300 -0.127 0.000 1.048 48 V CB -0.773 30.899 31.823 -0.251 0.000 0.666 48 V HN 0.546 nan 8.190 nan 0.000 0.456 49 R N 0.274 120.735 120.500 -0.065 0.000 2.319 49 R HA 0.059 4.398 4.340 -0.000 0.000 0.204 49 R C 0.366 176.655 176.300 -0.018 0.000 0.954 49 R CA -0.026 56.056 56.100 -0.030 0.000 1.066 49 R CB -0.113 30.171 30.300 -0.028 0.000 0.991 49 R HN 0.350 nan 8.270 nan 0.000 0.486 50 K N -0.898 119.493 120.400 -0.015 0.000 3.230 50 K HA -0.145 4.175 4.320 -0.000 0.000 0.285 50 K C -0.145 176.461 176.600 0.010 0.000 1.196 50 K CA 0.969 57.259 56.287 0.004 0.000 0.838 50 K CB -2.385 30.120 32.500 0.009 0.000 1.262 50 K HN 0.425 nan 8.250 nan 0.000 0.492 51 A N 0.204 123.025 122.820 0.001 0.000 2.511 51 A HA 0.475 4.795 4.320 -0.000 0.000 0.242 51 A C 1.613 179.219 177.584 0.036 0.000 1.069 51 A CA 1.272 53.315 52.037 0.011 0.000 0.763 51 A CB 0.089 19.087 19.000 -0.003 0.000 1.001 51 A HN 1.207 nan 8.150 nan 0.000 0.498 52 G N 1.543 110.385 108.800 0.069 0.000 2.176 52 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 52 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 52 G C 0.828 175.827 174.900 0.164 0.000 0.979 52 G CA 0.610 45.790 45.100 0.134 0.000 0.641 52 G HN 1.267 nan 8.290 nan 0.000 0.530 53 I N 1.652 122.293 120.570 0.118 0.000 2.423 53 I HA 0.133 4.303 4.170 -0.000 0.000 0.254 53 I C 2.759 179.003 176.117 0.212 0.000 1.151 53 I CA 2.303 63.702 61.300 0.164 0.000 1.421 53 I CB -0.364 37.698 38.000 0.103 0.000 1.079 53 I HN 0.538 nan 8.210 nan 0.000 0.431 54 A N -0.843 122.039 122.820 0.103 0.000 2.019 54 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 54 A C 2.066 179.662 177.584 0.019 0.000 1.164 54 A CA 1.954 54.008 52.037 0.029 0.000 0.644 54 A CB -1.084 17.873 19.000 -0.072 0.000 0.805 54 A HN 0.612 nan 8.150 nan 0.000 0.449 55 H N -1.013 118.112 119.070 0.091 0.000 2.395 55 H HA 0.115 4.671 4.556 -0.000 0.000 0.299 55 H C 1.752 177.116 175.328 0.060 0.000 1.070 55 H CA 1.372 57.458 56.048 0.062 0.000 1.356 55 H CB -0.087 29.695 29.762 0.033 0.000 1.401 55 H HN 0.385 nan 8.280 nan 0.000 0.524 56 L N -0.452 120.885 121.223 0.191 0.000 2.353 56 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 56 L C 0.573 177.359 176.870 -0.140 0.000 1.133 56 L CA 1.018 55.877 54.840 0.032 0.000 0.798 56 L CB 0.032 42.110 42.059 0.032 0.000 0.922 56 L HN 0.364 nan 8.230 nan 0.000 0.445 57 Y N -0.688 119.618 120.300 0.010 0.000 2.708 57 Y HA 0.363 4.913 4.550 -0.000 0.000 0.287 57 Y C 1.439 177.328 175.900 -0.019 0.000 1.145 57 Y CA -0.198 57.898 58.100 -0.007 0.000 1.249 57 Y CB 0.166 38.618 38.460 -0.013 0.000 1.152 57 Y HN 0.080 nan 8.280 nan 0.000 0.532 58 G N 1.012 109.848 108.800 0.060 0.000 2.246 58 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.273 58 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.273 58 G C 1.102 176.001 174.900 -0.002 0.000 1.055 58 G CA 0.678 45.794 45.100 0.027 0.000 0.851 58 G HN 0.627 nan 8.290 nan 0.000 0.500 59 I N -1.019 119.516 120.570 -0.059 0.000 2.493 59 I HA 0.191 4.361 4.170 -0.000 0.000 0.254 59 I C 2.257 178.312 176.117 -0.103 0.000 1.160 59 I CA 2.158 63.385 61.300 -0.121 0.000 1.445 59 I CB 0.074 37.924 38.000 -0.251 0.000 1.086 59 I HN 0.449 nan 8.210 nan 0.000 0.433 60 A N -0.329 122.449 122.820 -0.071 0.000 2.508 60 A HA 0.617 4.937 4.320 -0.000 0.000 0.250 60 A C 0.693 178.299 177.584 0.037 0.000 1.208 60 A CA 0.389 52.430 52.037 0.007 0.000 0.960 60 A CB 0.224 19.275 19.000 0.085 0.000 1.099 60 A HN 0.516 nan 8.150 nan 0.000 0.542 73 L N 3.385 124.617 121.223 0.016 0.000 2.083 73 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 73 L C 1.635 178.519 176.870 0.023 0.000 1.083 73 L CA 2.549 57.398 54.840 0.015 0.000 0.752 73 L CB -0.356 41.712 42.059 0.015 0.000 0.899 73 L HN 0.247 nan 8.230 nan 0.000 0.433 74 D N -1.540 118.879 120.400 0.031 0.000 2.178 74 D HA -0.161 4.478 4.640 -0.000 0.000 0.202 74 D C 2.075 178.398 176.300 0.038 0.000 0.974 74 D CA 1.363 55.388 54.000 0.041 0.000 0.841 74 D CB -0.490 40.333 40.800 0.037 0.000 0.953 74 D HN 0.334 nan 8.370 nan 0.000 0.478 75 V N 1.251 121.180 119.914 0.025 0.000 2.379 75 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 75 V C 2.539 178.646 176.094 0.022 0.000 1.044 75 V CA 1.020 63.332 62.300 0.021 0.000 1.036 75 V CB -0.514 31.317 31.823 0.012 0.000 0.664 75 V HN 0.119 nan 8.190 nan 0.000 0.453 76 L N 0.134 121.366 121.223 0.015 0.000 2.046 76 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 76 L C 2.443 179.320 176.870 0.013 0.000 1.077 76 L CA 2.129 56.973 54.840 0.007 0.000 0.747 76 L CB -0.715 41.343 42.059 -0.003 0.000 0.896 76 L HN 0.256 nan 8.230 nan 0.000 0.432 77 S N 0.048 115.764 115.700 0.026 0.000 2.356 77 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 77 S C 1.822 176.463 174.600 0.069 0.000 1.032 77 S CA 1.510 59.736 58.200 0.042 0.000 1.005 77 S CB -0.668 62.574 63.200 0.071 0.000 0.867 77 S HN 0.617 nan 8.310 nan 0.000 0.449 78 N N 1.627 120.383 118.700 0.094 0.000 2.043 78 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 78 N C 1.179 176.749 175.510 0.099 0.000 1.037 78 N CA 1.693 54.831 53.050 0.147 0.000 0.851 78 N CB -0.385 38.166 38.487 0.106 0.000 1.027 78 N HN 0.205 nan 8.380 nan 0.000 0.422 79 D N 0.055 120.485 120.400 0.050 0.000 2.123 79 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 79 D C 2.071 178.370 176.300 -0.002 0.000 0.992 79 D CA 0.660 54.674 54.000 0.023 0.000 0.833 79 D CB -0.337 40.469 40.800 0.010 0.000 0.954 79 D HN 0.330 nan 8.370 nan 0.000 0.455 80 L N 0.342 121.559 121.223 -0.011 0.000 1.994 80 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 80 L C 2.602 179.424 176.870 -0.080 0.000 1.071 80 L CA 0.745 55.561 54.840 -0.039 0.000 0.745 80 L CB -0.385 41.652 42.059 -0.035 0.000 0.892 80 L HN -0.053 nan 8.230 nan 0.000 0.431 81 V N 0.132 119.979 119.914 -0.112 0.000 2.261 81 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 81 V C 2.310 178.249 176.094 -0.259 0.000 1.047 81 V CA 1.931 64.065 62.300 -0.276 0.000 1.015 81 V CB -0.376 31.117 31.823 -0.550 0.000 0.642 81 V HN 0.318 nan 8.190 nan 0.000 0.446 82 I N 0.251 120.755 120.570 -0.111 0.000 2.208 82 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 82 I C 2.445 178.527 176.117 -0.060 0.000 1.097 82 I CA 1.631 62.916 61.300 -0.025 0.000 1.363 82 I CB -0.492 37.557 38.000 0.083 0.000 1.051 82 I HN 0.410 nan 8.210 nan 0.000 0.413 83 N N 0.361 119.025 118.700 -0.060 0.000 2.135 83 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 83 N C 1.951 177.411 175.510 -0.084 0.000 1.027 83 N CA 1.189 54.201 53.050 -0.064 0.000 0.849 83 N CB 0.043 38.503 38.487 -0.046 0.000 1.002 83 N HN 0.140 nan 8.380 nan 0.000 0.425 84 V N 2.240 122.098 119.914 -0.093 0.000 2.490 84 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 84 V C 2.411 178.435 176.094 -0.117 0.000 1.061 84 V CA 1.062 63.305 62.300 -0.095 0.000 1.064 84 V CB -0.378 31.384 31.823 -0.102 0.000 0.670 84 V HN 0.259 nan 8.190 nan 0.000 0.461 85 L N -0.671 120.462 121.223 -0.150 0.000 2.044 85 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 85 L C 2.604 179.399 176.870 -0.126 0.000 1.075 85 L CA 1.587 56.337 54.840 -0.150 0.000 0.747 85 L CB -0.598 41.349 42.059 -0.188 0.000 0.903 85 L HN 0.264 nan 8.230 nan 0.000 0.435 86 K N 0.013 120.333 120.400 -0.134 0.000 2.032 86 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 86 K C 1.939 178.344 176.600 -0.325 0.000 1.048 86 K CA 1.617 57.790 56.287 -0.190 0.000 0.927 86 K CB -0.150 32.252 32.500 -0.162 0.000 0.712 86 K HN 0.137 nan 8.250 nan 0.000 0.441 87 S N 0.843 116.400 115.700 -0.237 0.000 2.653 87 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 87 S C 1.671 176.256 174.600 -0.024 0.000 0.970 87 S CA 1.006 59.079 58.200 -0.211 0.000 0.947 87 S CB -0.185 62.990 63.200 -0.042 0.000 0.771 87 S HN 0.383 nan 8.310 nan 0.000 0.538 88 S N 0.507 116.176 115.700 -0.051 0.000 2.478 88 S HA 0.119 4.589 4.470 -0.000 0.000 0.222 88 S C 0.720 175.481 174.600 0.268 0.000 1.008 88 S CA -0.184 58.077 58.200 0.102 0.000 0.928 88 S CB -0.732 62.474 63.200 0.010 0.000 0.781 88 S HN 0.373 nan 8.310 nan 0.000 0.518 89 F N 0.120 120.072 119.950 0.004 0.000 3.034 89 F HA -0.255 4.272 4.527 -0.000 0.000 0.286 89 F C 1.195 177.016 175.800 0.036 0.000 0.804 89 F CA 0.402 58.411 58.000 0.015 0.000 1.161 89 F CB -1.703 37.303 39.000 0.009 0.000 1.317 89 F HN 0.443 nan 8.300 nan 0.000 0.453 90 A N -0.960 121.948 122.820 0.146 0.000 2.545 90 A HA 0.511 4.831 4.320 -0.000 0.000 0.263 90 A C 0.874 178.573 177.584 0.193 0.000 1.202 90 A CA 0.717 52.864 52.037 0.183 0.000 0.959 90 A CB 0.190 19.293 19.000 0.171 0.000 1.124 90 A HN 0.397 nan 8.150 nan 0.000 0.543 91 T N -4.057 110.558 114.554 0.101 0.000 2.916 91 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 91 T C 0.586 175.318 174.700 0.053 0.000 1.055 91 T CA -0.010 62.151 62.100 0.101 0.000 1.009 91 T CB 1.404 70.314 68.868 0.070 0.000 1.118 91 T HN 0.671 nan 8.240 nan 0.000 0.497 92 C N 0.425 119.760 119.300 0.058 0.000 3.294 92 C HA 0.684 5.144 4.460 -0.000 0.000 0.441 92 C C -0.021 174.991 174.990 0.037 0.000 1.364 92 C CA -0.360 58.676 59.018 0.031 0.000 2.059 92 C CB -0.640 27.110 27.740 0.016 0.000 2.925 92 C HN 0.676 nan 8.230 nan 0.000 0.633 93 V N 2.061 122.013 119.914 0.063 0.000 2.733 93 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 93 V C -1.058 175.103 176.094 0.112 0.000 1.084 93 V CA -0.207 62.134 62.300 0.068 0.000 0.905 93 V CB 1.922 33.777 31.823 0.053 0.000 1.010 93 V HN 0.383 nan 8.190 nan 0.000 0.424 94 L N 4.702 125.994 121.223 0.115 0.000 2.381 94 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 94 L C -0.863 176.063 176.870 0.094 0.000 0.988 94 L CA -0.833 54.118 54.840 0.187 0.000 0.824 94 L CB 2.175 44.388 42.059 0.256 0.000 1.263 94 L HN 0.336 nan 8.230 nan 0.000 0.410 95 V N 1.998 121.936 119.914 0.041 0.000 2.384 95 V HA 0.520 4.640 4.120 -0.000 0.000 0.287 95 V C 0.010 175.830 176.094 -0.458 0.000 1.020 95 V CA -0.190 62.053 62.300 -0.096 0.000 0.850 95 V CB 1.971 33.803 31.823 0.016 0.000 0.987 95 V HN 0.805 nan 8.190 nan 0.000 0.436 96 T N 3.170 117.400 114.554 -0.540 0.000 2.885 96 T HA 0.275 4.625 4.350 -0.000 0.000 0.285 96 T C 0.960 175.235 174.700 -0.709 0.000 1.019 96 T CA -0.454 61.084 62.100 -0.937 0.000 1.010 96 T CB 2.311 70.783 68.868 -0.660 0.000 1.022 96 T HN 0.768 nan 8.240 nan 0.000 0.466 97 E N 0.913 120.545 120.200 -0.947 0.000 2.153 97 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 97 E C 1.121 177.549 176.600 -0.287 0.000 0.988 97 E CA 1.039 57.039 56.400 -0.666 0.000 0.811 97 E CB 0.254 29.687 29.700 -0.444 0.000 0.746 97 E HN 0.491 nan 8.360 nan 0.000 0.466 98 E N 0.828 120.882 120.200 -0.242 0.000 2.427 98 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 98 E C -0.169 176.365 176.600 -0.109 0.000 1.028 98 E CA 0.467 56.787 56.400 -0.134 0.000 0.864 98 E CB 0.117 29.772 29.700 -0.075 0.000 0.813 98 E HN 0.262 nan 8.360 nan 0.000 0.514 99 D N 0.683 121.018 120.400 -0.108 0.000 2.278 99 D HA 0.076 4.716 4.640 -0.000 0.000 0.245 99 D C 0.882 177.197 176.300 0.025 0.000 1.052 99 D CA -0.291 53.685 54.000 -0.039 0.000 0.834 99 D CB 2.386 43.173 40.800 -0.021 0.000 1.194 99 D HN -0.129 nan 8.370 nan 0.000 0.481 100 K N 2.018 122.427 120.400 0.016 0.000 2.026 100 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 100 K C 0.036 176.767 176.600 0.218 0.000 1.048 100 K CA 1.064 57.393 56.287 0.070 0.000 0.929 100 K CB 0.219 32.733 32.500 0.023 0.000 0.713 100 K HN 0.335 nan 8.250 nan 0.000 0.439 101 N N -0.636 118.133 118.700 0.115 0.000 2.404 101 N HA 0.345 5.085 4.740 -0.000 0.000 0.297 101 N C -1.446 174.094 175.510 0.050 0.000 1.163 101 N CA -0.680 52.418 53.050 0.080 0.000 0.864 101 N CB 1.796 40.309 38.487 0.044 0.000 1.247 101 N HN 0.207 nan 8.380 nan 0.000 0.510 102 A N 0.959 123.791 122.820 0.020 0.000 2.445 102 A HA 0.308 4.628 4.320 -0.000 0.000 0.242 102 A C -0.335 177.261 177.584 0.019 0.000 1.075 102 A CA -0.070 51.971 52.037 0.008 0.000 0.777 102 A CB -0.239 18.760 19.000 -0.003 0.000 1.013 102 A HN 0.540 nan 8.150 nan 0.000 0.493 103 I N 3.109 123.696 120.570 0.029 0.000 2.325 103 I HA 0.167 4.336 4.170 -0.000 0.000 0.291 103 I C -0.083 176.053 176.117 0.031 0.000 1.019 103 I CA 0.084 61.404 61.300 0.034 0.000 1.302 103 I CB 0.765 38.797 38.000 0.053 0.000 1.401 103 I HN 0.328 nan 8.210 nan 0.000 0.485 104 I N 7.274 127.855 120.570 0.019 0.000 2.353 104 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 104 I C 0.249 176.369 176.117 0.005 0.000 0.992 104 I CA -0.680 60.628 61.300 0.013 0.000 1.268 104 I CB 1.205 39.209 38.000 0.007 0.000 1.387 104 I HN 0.094 nan 8.210 nan 0.000 0.478 105 V N 5.988 125.902 119.914 0.001 0.000 2.686 105 V HA 0.035 4.155 4.120 -0.000 0.000 0.295 105 V C 0.531 176.612 176.094 -0.021 0.000 1.055 105 V CA -0.596 61.692 62.300 -0.019 0.000 1.050 105 V CB 0.686 32.490 31.823 -0.032 0.000 0.984 105 V HN 0.673 nan 8.190 nan 0.000 0.482 106 E N 7.370 127.550 120.200 -0.033 0.000 2.465 106 E HA 0.018 4.368 4.350 -0.000 0.000 0.260 106 E C -1.381 175.211 176.600 -0.012 0.000 0.980 106 E CA -0.889 55.498 56.400 -0.022 0.000 0.927 106 E CB 0.174 29.856 29.700 -0.029 0.000 0.934 106 E HN 0.443 nan 8.360 nan 0.000 0.459 107 P HA -0.244 nan 4.420 nan 0.000 0.219 107 P C 0.187 177.510 177.300 0.039 0.000 1.145 107 P CA 1.332 64.442 63.100 0.017 0.000 0.813 107 P CB 0.414 32.124 31.700 0.017 0.000 0.771 108 E N 1.005 121.231 120.200 0.044 0.000 2.028 108 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 108 E C 1.469 178.169 176.600 0.167 0.000 0.988 108 E CA 1.283 57.744 56.400 0.102 0.000 0.799 108 E CB -0.660 29.102 29.700 0.104 0.000 0.755 108 E HN 0.405 nan 8.360 nan 0.000 0.447 109 K N 0.818 121.220 120.400 0.003 0.000 2.520 109 K HA 0.172 4.492 4.320 -0.000 0.000 0.205 109 K C 0.113 176.668 176.600 -0.075 0.000 1.035 109 K CA -0.196 55.958 56.287 -0.222 0.000 1.188 109 K CB 0.268 32.319 32.500 -0.749 0.000 0.894 109 K HN -0.094 nan 8.250 nan 0.000 0.497 110 R N 1.488 122.007 120.500 0.032 0.000 2.248 110 R HA 0.127 4.467 4.340 -0.000 0.000 0.328 110 R C 0.063 176.402 176.300 0.065 0.000 1.067 110 R CA -0.095 56.024 56.100 0.031 0.000 0.924 110 R CB 0.527 30.841 30.300 0.023 0.000 1.013 110 R HN 0.306 nan 8.270 nan 0.000 0.454 111 G N 1.888 110.725 108.800 0.061 0.000 2.828 111 G HA2 0.129 4.089 3.960 -0.000 0.000 0.244 111 G HA3 0.129 4.089 3.960 -0.000 0.000 0.244 111 G C -0.196 174.710 174.900 0.009 0.000 1.365 111 G CA -0.545 44.599 45.100 0.073 0.000 1.041 111 G HN 0.662 nan 8.290 nan 0.000 0.560 112 K N -1.328 119.031 120.400 -0.069 0.000 2.358 112 K HA 0.260 4.580 4.320 -0.000 0.000 0.197 112 K C -0.887 175.497 176.600 -0.361 0.000 1.025 112 K CA -0.224 55.925 56.287 -0.231 0.000 1.104 112 K CB 0.104 32.403 32.500 -0.336 0.000 0.855 112 K HN 0.323 nan 8.250 nan 0.000 0.531 113 Y N 0.797 121.123 120.300 0.043 0.000 2.361 113 Y HA 0.355 4.904 4.550 -0.000 0.000 0.332 113 Y C -0.084 175.861 175.900 0.074 0.000 1.101 113 Y CA -1.098 57.036 58.100 0.057 0.000 1.137 113 Y CB 1.849 40.333 38.460 0.040 0.000 1.207 113 Y HN -0.280 nan 8.280 nan 0.000 0.463 114 V N 4.055 124.145 119.914 0.294 0.000 2.398 114 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 114 V C -0.647 175.622 176.094 0.291 0.000 1.026 114 V CA -0.869 61.581 62.300 0.250 0.000 0.868 114 V CB 1.417 33.387 31.823 0.246 0.000 0.982 114 V HN 0.503 nan 8.190 nan 0.000 0.443 115 V N 3.581 123.649 119.914 0.257 0.000 2.487 115 V HA 0.433 4.552 4.120 -0.000 0.000 0.298 115 V C -0.284 176.034 176.094 0.373 0.000 1.028 115 V CA -0.457 62.007 62.300 0.274 0.000 0.860 115 V CB 1.791 33.729 31.823 0.192 0.000 0.991 115 V HN 0.983 nan 8.190 nan 0.000 0.427 116 C N 6.052 125.569 119.300 0.362 0.000 2.355 116 C HA 0.937 5.397 4.460 -0.000 0.000 0.332 116 C C -0.316 174.933 174.990 0.431 0.000 1.255 116 C CA -0.772 58.446 59.018 0.333 0.000 1.792 116 C CB -0.002 27.942 27.740 0.341 0.000 2.300 116 C HN 0.869 nan 8.230 nan 0.000 0.515 117 F N 0.159 120.193 119.950 0.140 0.000 2.693 117 F HA 0.636 5.163 4.527 -0.000 0.000 0.309 117 F C -1.319 174.457 175.800 -0.039 0.000 1.129 117 F CA -1.081 56.996 58.000 0.128 0.000 0.948 117 F CB 1.041 40.122 39.000 0.135 0.000 1.315 117 F HN 0.336 nan 8.300 nan 0.000 0.447 118 D N 3.345 123.862 120.400 0.194 0.000 2.461 118 D HA 0.381 5.021 4.640 -0.000 0.000 0.240 118 D C -1.825 174.633 176.300 0.263 0.000 1.094 118 D CA -2.547 51.493 54.000 0.067 0.000 0.868 118 D CB 2.125 43.022 40.800 0.162 0.000 1.062 118 D HN 0.311 nan 8.370 nan 0.000 0.530 119 P HA -0.093 nan 4.420 nan 0.000 0.216 119 P C 0.337 177.779 177.300 0.238 0.000 1.150 119 P CA 0.456 63.754 63.100 0.330 0.000 0.837 119 P CB 0.858 32.741 31.700 0.305 0.000 0.786 120 L N -0.029 121.301 121.223 0.179 0.000 2.563 120 L HA 0.417 4.757 4.340 -0.000 0.000 0.259 120 L C -1.296 175.648 176.870 0.124 0.000 1.034 120 L CA -0.854 54.091 54.840 0.174 0.000 0.899 120 L CB 1.102 43.247 42.059 0.143 0.000 1.159 120 L HN -0.317 nan 8.230 nan 0.000 0.456 121 D N 2.984 123.452 120.400 0.113 0.000 2.304 121 D HA 0.567 5.207 4.640 -0.000 0.000 0.250 121 D C 1.125 177.460 176.300 0.058 0.000 1.107 121 D CA 1.351 55.395 54.000 0.074 0.000 0.885 121 D CB 1.137 41.965 40.800 0.047 0.000 1.192 121 D HN 0.864 nan 8.370 nan 0.000 0.436 122 G N 2.107 110.938 108.800 0.053 0.000 2.132 122 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.228 122 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.228 122 G C 1.215 176.149 174.900 0.057 0.000 1.000 122 G CA 0.407 45.535 45.100 0.047 0.000 0.693 122 G HN 0.461 nan 8.290 nan 0.000 0.515 123 S N 0.513 116.249 115.700 0.061 0.000 2.402 123 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 123 S C 2.629 177.260 174.600 0.053 0.000 1.030 123 S CA 2.182 60.417 58.200 0.058 0.000 1.003 123 S CB -0.292 62.939 63.200 0.052 0.000 0.813 123 S HN 1.497 nan 8.310 nan 0.000 0.477 124 S N 2.481 118.214 115.700 0.055 0.000 2.419 124 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 124 S C 1.430 176.062 174.600 0.052 0.000 1.016 124 S CA 0.769 59.002 58.200 0.055 0.000 0.974 124 S CB -0.403 62.836 63.200 0.066 0.000 0.786 124 S HN 0.483 nan 8.310 nan 0.000 0.492 125 N N 1.653 120.383 118.700 0.051 0.000 2.457 125 N HA 0.181 4.921 4.740 -0.000 0.000 0.180 125 N C 1.558 177.094 175.510 0.044 0.000 1.050 125 N CA 0.700 53.777 53.050 0.045 0.000 0.906 125 N CB -0.389 38.121 38.487 0.038 0.000 0.968 125 N HN 0.468 nan 8.380 nan 0.000 0.445 126 I N 1.658 122.256 120.570 0.047 0.000 2.113 126 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 126 I C 1.428 177.569 176.117 0.040 0.000 1.057 126 I CA 1.498 62.825 61.300 0.046 0.000 1.314 126 I CB -0.308 37.719 38.000 0.045 0.000 1.022 126 I HN -0.022 nan 8.210 nan 0.000 0.408 127 D N 0.119 120.543 120.400 0.039 0.000 2.263 127 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 127 D C 1.828 178.147 176.300 0.032 0.000 0.971 127 D CA 1.031 55.053 54.000 0.036 0.000 0.867 127 D CB -0.256 40.566 40.800 0.036 0.000 0.929 127 D HN 0.433 nan 8.370 nan 0.000 0.492 128 C N -0.282 119.037 119.300 0.032 0.000 2.791 128 C HA 0.302 4.762 4.460 -0.000 0.000 0.270 128 C C 1.232 176.238 174.990 0.026 0.000 1.257 128 C CA -0.452 58.583 59.018 0.028 0.000 1.699 128 C CB -0.973 26.784 27.740 0.029 0.000 1.904 128 C HN 0.389 nan 8.230 nan 0.000 0.603 129 L N -0.573 120.667 121.223 0.029 0.000 4.040 129 L HA -0.162 4.178 4.340 -0.000 0.000 0.410 129 L C 0.108 176.996 176.870 0.030 0.000 1.187 129 L CA -0.194 54.663 54.840 0.029 0.000 0.956 129 L CB -2.214 39.858 42.059 0.022 0.000 2.022 129 L HN 0.223 nan 8.230 nan 0.000 0.897 130 V N -0.023 119.909 119.914 0.030 0.000 2.834 130 V HA 0.194 4.314 4.120 -0.000 0.000 0.301 130 V C 1.328 177.442 176.094 0.032 0.000 1.066 130 V CA 0.066 62.380 62.300 0.024 0.000 1.052 130 V CB 1.749 33.582 31.823 0.017 0.000 1.021 130 V HN 0.341 nan 8.190 nan 0.000 0.480 131 S N 4.619 120.333 115.700 0.024 0.000 2.558 131 S HA 0.254 4.724 4.470 -0.000 0.000 0.293 131 S C -0.101 174.518 174.600 0.031 0.000 1.292 131 S CA 0.139 58.358 58.200 0.031 0.000 1.063 131 S CB -0.273 62.928 63.200 0.003 0.000 0.831 131 S HN 0.582 nan 8.310 nan 0.000 0.499 132 I N -1.066 119.549 120.570 0.076 0.000 3.174 132 I HA 1.038 5.208 4.170 -0.000 0.000 0.313 132 I C 0.137 176.279 176.117 0.042 0.000 1.155 132 I CA -1.212 60.140 61.300 0.087 0.000 0.977 132 I CB 2.171 40.264 38.000 0.154 0.000 1.248 132 I HN 0.669 nan 8.210 nan 0.000 0.453 133 G N 0.483 109.285 108.800 0.004 0.000 2.600 133 G HA2 0.608 4.568 3.960 -0.000 0.000 0.293 133 G HA3 0.608 4.568 3.960 -0.000 0.000 0.293 133 G C -1.704 173.200 174.900 0.007 0.000 1.408 133 G CA -0.529 44.440 45.100 -0.218 0.000 0.782 133 G HN 0.651 nan 8.290 nan 0.000 0.482 134 T N 0.583 115.136 114.554 -0.001 0.000 2.823 134 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 134 T C -0.293 174.532 174.700 0.208 0.000 0.998 134 T CA -0.121 62.097 62.100 0.197 0.000 0.994 134 T CB 1.124 70.167 68.868 0.292 0.000 0.960 134 T HN 0.413 nan 8.240 nan 0.000 0.448 135 I N 3.905 124.618 120.570 0.239 0.000 2.545 135 I HA 0.687 4.857 4.170 -0.000 0.000 0.292 135 I C -0.991 175.289 176.117 0.272 0.000 1.040 135 I CA -1.158 60.229 61.300 0.146 0.000 1.068 135 I CB 1.656 39.713 38.000 0.096 0.000 1.251 135 I HN 0.647 nan 8.210 nan 0.000 0.424 136 F N 2.506 122.542 119.950 0.144 0.000 2.631 136 F HA 0.946 5.472 4.527 -0.000 0.000 0.308 136 F C -0.472 175.348 175.800 0.033 0.000 1.097 136 F CA -0.980 57.100 58.000 0.132 0.000 0.952 136 F CB 1.659 40.703 39.000 0.073 0.000 1.307 136 F HN 0.442 nan 8.300 nan 0.000 0.450 137 G N 1.820 110.736 108.800 0.193 0.000 2.701 137 G HA2 0.684 4.643 3.960 -0.000 0.000 0.300 137 G HA3 0.684 4.643 3.960 -0.000 0.000 0.300 137 G C -2.012 172.842 174.900 -0.077 0.000 1.410 137 G CA -0.927 44.130 45.100 -0.072 0.000 1.014 137 G HN 0.789 nan 8.290 nan 0.000 0.509 138 I N 1.375 121.821 120.570 -0.206 0.000 2.436 138 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 138 I C -1.014 174.994 176.117 -0.182 0.000 1.010 138 I CA -0.807 60.426 61.300 -0.111 0.000 1.098 138 I CB 1.839 39.793 38.000 -0.077 0.000 1.266 138 I HN 0.378 nan 8.210 nan 0.000 0.434 139 Y N 3.982 124.369 120.300 0.146 0.000 2.549 139 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 139 Y C 0.143 176.183 175.900 0.233 0.000 1.053 139 Y CA -0.878 57.306 58.100 0.141 0.000 1.105 139 Y CB 1.501 40.012 38.460 0.085 0.000 1.258 139 Y HN 0.425 nan 8.280 nan 0.000 0.478 140 R N 2.098 122.794 120.500 0.327 0.000 2.265 140 R HA 0.262 4.602 4.340 -0.000 0.000 0.319 140 R C -0.519 175.796 176.300 0.025 0.000 1.006 140 R CA -0.856 55.290 56.100 0.077 0.000 0.880 140 R CB 0.664 30.995 30.300 0.051 0.000 1.077 140 R HN 0.687 nan 8.270 nan 0.000 0.454 141 K N 4.988 125.350 120.400 -0.064 0.000 2.430 141 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 141 K C -0.649 175.923 176.600 -0.046 0.000 1.063 141 K CA 0.143 56.405 56.287 -0.042 0.000 1.071 141 K CB 0.151 32.616 32.500 -0.058 0.000 0.899 141 K HN 0.718 nan 8.250 nan 0.000 0.473 142 N N 2.833 121.513 118.700 -0.033 0.000 2.498 142 N HA 0.207 4.947 4.740 -0.000 0.000 0.287 142 N C -1.344 174.146 175.510 -0.033 0.000 1.097 142 N CA -0.282 52.751 53.050 -0.029 0.000 0.973 142 N CB 1.310 39.785 38.487 -0.022 0.000 1.153 142 N HN 0.788 nan 8.380 nan 0.000 0.472 143 S N 0.536 116.219 115.700 -0.028 0.000 3.303 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.798 143 S C -0.595 173.990 174.600 -0.025 0.000 0.982 143 S CA -0.389 57.796 58.200 -0.025 0.000 1.226 143 S CB -1.569 61.615 63.200 -0.026 0.000 0.835 143 S HN 1.035 nan 8.310 nan 0.000 0.285 144 T N -0.319 114.223 114.554 -0.020 0.000 3.427 144 T HA 0.676 5.026 4.350 -0.000 0.000 0.306 144 T C -0.981 173.710 174.700 -0.015 0.000 1.733 144 T CA 0.142 62.231 62.100 -0.018 0.000 1.599 144 T CB -0.275 68.584 68.868 -0.016 0.000 0.964 144 T HN 1.204 nan 8.240 nan 0.000 0.701 145 D N -1.326 119.064 120.400 -0.016 0.000 2.615 145 D HA 0.248 4.888 4.640 -0.000 0.000 0.267 145 D C -0.645 175.648 176.300 -0.012 0.000 1.236 145 D CA -0.840 53.153 54.000 -0.012 0.000 0.839 145 D CB 0.594 41.386 40.800 -0.012 0.000 1.380 145 D HN -0.083 nan 8.370 nan 0.000 0.433 146 E N 1.355 121.549 120.200 -0.009 0.000 2.820 146 E HA 0.041 4.391 4.350 -0.000 0.000 0.251 146 E C -1.777 174.818 176.600 -0.009 0.000 0.944 146 E CA -0.361 56.035 56.400 -0.007 0.000 0.955 146 E CB -0.043 29.654 29.700 -0.005 0.000 0.904 146 E HN 0.302 nan 8.360 nan 0.000 0.513 147 P HA -0.038 nan 4.420 nan 0.000 0.266 147 P C -0.588 176.709 177.300 -0.006 0.000 1.195 147 P CA 0.155 63.251 63.100 -0.007 0.000 0.768 147 P CB 0.765 32.464 31.700 -0.001 0.000 0.838 148 S N 0.372 116.066 115.700 -0.009 0.000 2.672 148 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 148 S C 0.882 175.472 174.600 -0.015 0.000 1.171 148 S CA -0.843 57.351 58.200 -0.010 0.000 0.817 148 S CB 1.132 64.324 63.200 -0.013 0.000 1.150 148 S HN 0.389 nan 8.310 nan 0.000 0.478 149 E N 0.579 120.768 120.200 -0.018 0.000 2.209 149 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 149 E C 1.522 178.096 176.600 -0.044 0.000 0.993 149 E CA 0.998 57.381 56.400 -0.029 0.000 0.819 149 E CB -0.209 29.472 29.700 -0.032 0.000 0.745 149 E HN 0.553 nan 8.360 nan 0.000 0.477 150 K N 0.748 121.122 120.400 -0.042 0.000 2.211 150 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 150 K C 1.333 177.888 176.600 -0.074 0.000 1.047 150 K CA 1.211 57.466 56.287 -0.053 0.000 0.935 150 K CB 0.143 32.618 32.500 -0.041 0.000 0.728 150 K HN 0.082 nan 8.250 nan 0.000 0.452 151 D N -0.420 119.941 120.400 -0.065 0.000 2.277 151 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 151 D C 1.435 177.651 176.300 -0.140 0.000 0.962 151 D CA 0.748 54.699 54.000 -0.082 0.000 0.865 151 D CB 0.284 41.058 40.800 -0.043 0.000 0.939 151 D HN 0.278 nan 8.370 nan 0.000 0.510 152 A N 0.490 123.239 122.820 -0.118 0.000 2.072 152 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 152 A C 1.605 179.026 177.584 -0.272 0.000 1.156 152 A CA 0.004 51.950 52.037 -0.151 0.000 0.701 152 A CB -0.283 18.704 19.000 -0.022 0.000 0.816 152 A HN 0.147 nan 8.150 nan 0.000 0.458 153 L N 1.392 122.496 121.223 -0.199 0.000 2.650 153 L HA 0.078 4.418 4.340 -0.000 0.000 0.239 153 L C -0.097 176.641 176.870 -0.220 0.000 1.412 153 L CA 0.016 54.751 54.840 -0.175 0.000 1.219 153 L CB -0.775 41.219 42.059 -0.108 0.000 1.534 153 L HN 0.452 nan 8.230 nan 0.000 0.430 154 Q N 1.600 121.164 119.800 -0.393 0.000 2.306 154 Q HA 0.468 4.808 4.340 -0.000 0.000 0.265 154 Q C -2.279 173.616 176.000 -0.174 0.000 1.022 154 Q CA -2.080 53.511 55.803 -0.353 0.000 0.853 154 Q CB 2.136 30.503 28.738 -0.618 0.000 1.327 154 Q HN 0.064 nan 8.270 nan 0.000 0.449 155 P HA -0.025 nan 4.420 nan 0.000 0.274 155 P C 0.319 177.743 177.300 0.207 0.000 1.231 155 P CA 0.077 63.219 63.100 0.071 0.000 0.790 155 P CB 0.784 32.514 31.700 0.051 0.000 0.951 156 G N 2.317 111.241 108.800 0.206 0.000 2.485 156 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 156 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 156 G C 1.633 176.674 174.900 0.235 0.000 1.115 156 G CA 0.482 45.722 45.100 0.233 0.000 0.751 156 G HN 0.424 nan 8.290 nan 0.000 0.567 157 R N 0.703 121.320 120.500 0.194 0.000 2.249 157 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 157 R C 1.366 177.788 176.300 0.204 0.000 1.121 157 R CA 0.974 57.185 56.100 0.184 0.000 0.997 157 R CB -0.277 30.093 30.300 0.117 0.000 0.867 157 R HN 0.256 nan 8.270 nan 0.000 0.465 158 N N -0.330 118.509 118.700 0.231 0.000 2.383 158 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 158 N C -0.510 175.162 175.510 0.269 0.000 1.141 158 N CA 0.127 53.324 53.050 0.245 0.000 0.851 158 N CB 0.138 38.763 38.487 0.230 0.000 0.976 158 N HN 0.184 nan 8.380 nan 0.000 0.465 159 L N 0.313 121.602 121.223 0.110 0.000 2.416 159 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 159 L C 1.445 178.215 176.870 -0.167 0.000 1.161 159 L CA -0.290 54.399 54.840 -0.251 0.000 0.845 159 L CB 1.104 42.775 42.059 -0.648 0.000 1.119 159 L HN -0.086 nan 8.230 nan 0.000 0.464 160 V N 2.434 122.254 119.914 -0.157 0.000 2.500 160 V HA 0.171 4.290 4.120 -0.000 0.000 0.243 160 V C 0.691 176.713 176.094 -0.121 0.000 1.039 160 V CA 1.265 63.542 62.300 -0.039 0.000 1.053 160 V CB 0.083 31.941 31.823 0.060 0.000 0.695 160 V HN 0.853 nan 8.190 nan 0.000 0.463 161 A N -1.117 121.554 122.820 -0.250 0.000 2.594 161 A HA 0.925 5.245 4.320 -0.000 0.000 0.295 161 A C -1.007 176.398 177.584 -0.299 0.000 1.071 161 A CA 0.100 52.019 52.037 -0.197 0.000 0.685 161 A CB 1.779 20.751 19.000 -0.046 0.000 1.285 161 A HN 0.807 nan 8.150 nan 0.000 0.405 162 A N -0.357 122.325 122.820 -0.230 0.000 2.612 162 A HA 1.011 5.331 4.320 -0.000 0.000 0.293 162 A C -0.140 177.255 177.584 -0.315 0.000 1.075 162 A CA 0.143 52.001 52.037 -0.298 0.000 0.680 162 A CB 1.116 19.881 19.000 -0.392 0.000 1.279 162 A HN 2.747 nan 8.150 nan 0.000 0.411 163 G N -0.938 107.375 108.800 -0.812 0.000 2.325 163 G HA2 0.705 4.665 3.960 -0.000 0.000 0.295 163 G HA3 0.705 4.665 3.960 -0.000 0.000 0.295 163 G C -1.463 172.882 174.900 -0.924 0.000 1.274 163 G CA 0.417 45.086 45.100 -0.719 0.000 0.857 163 G HN 2.273 nan 8.290 nan 0.000 0.499 164 Y N -2.658 117.357 120.300 -0.475 0.000 2.656 164 Y HA 0.862 5.412 4.550 -0.000 0.000 0.334 164 Y C -0.427 175.426 175.900 -0.078 0.000 1.179 164 Y CA -1.354 56.591 58.100 -0.258 0.000 1.050 164 Y CB 1.210 39.543 38.460 -0.211 0.000 1.308 164 Y HN 1.480 nan 8.280 nan 0.000 0.456 165 A N 2.005 124.903 122.820 0.130 0.000 2.343 165 A HA 0.725 5.045 4.320 -0.000 0.000 0.316 165 A C -2.128 175.286 177.584 -0.283 0.000 1.104 165 A CA -0.682 51.316 52.037 -0.064 0.000 0.768 165 A CB 1.381 20.366 19.000 -0.024 0.000 1.213 165 A HN 0.979 nan 8.150 nan 0.000 0.456 166 L N 2.714 123.779 121.223 -0.264 0.000 2.305 166 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 166 L C -1.708 174.958 176.870 -0.339 0.000 1.013 166 L CA -0.367 54.276 54.840 -0.328 0.000 0.819 166 L CB 0.730 42.681 42.059 -0.179 0.000 1.227 166 L HN 0.554 nan 8.230 nan 0.000 0.417 167 Y N 5.460 125.789 120.300 0.048 0.000 2.802 167 Y HA 0.660 5.210 4.550 -0.000 0.000 0.330 167 Y C 0.908 176.819 175.900 0.019 0.000 1.193 167 Y CA -0.345 57.779 58.100 0.039 0.000 1.427 167 Y CB 0.340 38.826 38.460 0.043 0.000 1.357 167 Y HN 0.726 nan 8.280 nan 0.000 0.501 168 G N 0.432 109.288 108.800 0.093 0.000 3.310 168 G HA2 0.159 4.119 3.960 -0.000 0.000 0.176 168 G HA3 0.159 4.119 3.960 -0.000 0.000 0.176 168 G C 1.047 175.981 174.900 0.056 0.000 1.307 168 G CA 0.009 45.142 45.100 0.056 0.000 0.935 168 G HN 0.382 nan 8.290 nan 0.000 0.628 169 S N -0.498 115.224 115.700 0.038 0.000 2.399 169 S HA 0.364 4.834 4.470 -0.000 0.000 0.231 169 S C 0.971 175.592 174.600 0.035 0.000 1.022 169 S CA 1.246 59.465 58.200 0.031 0.000 0.983 169 S CB -0.281 62.933 63.200 0.023 0.000 0.803 169 S HN 1.369 nan 8.310 nan 0.000 0.480 170 A N 0.154 122.999 122.820 0.042 0.000 2.566 170 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 170 A C -0.585 177.041 177.584 0.069 0.000 1.112 170 A CA -0.740 51.324 52.037 0.045 0.000 0.707 170 A CB 1.129 20.149 19.000 0.034 0.000 1.302 170 A HN 0.143 nan 8.150 nan 0.000 0.409 171 T N 1.670 116.280 114.554 0.094 0.000 2.767 171 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 171 T C -0.311 174.494 174.700 0.174 0.000 0.963 171 T CA 0.173 62.373 62.100 0.167 0.000 1.019 171 T CB 0.352 69.371 68.868 0.250 0.000 0.923 171 T HN 0.618 nan 8.240 nan 0.000 0.468 172 M N 4.277 123.951 119.600 0.123 0.000 2.457 172 M HA 0.678 5.158 4.480 -0.000 0.000 0.300 172 M C -2.010 174.321 176.300 0.053 0.000 1.141 172 M CA -1.046 54.327 55.300 0.120 0.000 0.901 172 M CB 1.924 34.498 32.600 -0.043 0.000 1.687 172 M HN 0.530 nan 8.290 nan 0.000 0.449 173 L N 4.994 126.243 121.223 0.044 0.000 2.313 173 L HA 0.736 5.076 4.340 -0.000 0.000 0.283 173 L C -1.623 175.154 176.870 -0.155 0.000 1.013 173 L CA -0.555 54.183 54.840 -0.170 0.000 0.816 173 L CB 1.856 43.592 42.059 -0.540 0.000 1.236 173 L HN 0.572 nan 8.230 nan 0.000 0.419 174 V N 5.892 125.569 119.914 -0.396 0.000 2.409 174 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 174 V C -0.603 175.330 176.094 -0.268 0.000 1.020 174 V CA -0.564 61.497 62.300 -0.399 0.000 0.848 174 V CB 1.599 32.951 31.823 -0.785 0.000 0.990 174 V HN 0.557 nan 8.190 nan 0.000 0.430 175 L N 4.892 126.096 121.223 -0.032 0.000 2.341 175 L HA 0.947 5.287 4.340 -0.000 0.000 0.278 175 L C -0.037 176.890 176.870 0.096 0.000 1.005 175 L CA -0.264 54.618 54.840 0.070 0.000 0.818 175 L CB 1.568 43.734 42.059 0.179 0.000 1.259 175 L HN 0.749 nan 8.230 nan 0.000 0.418 176 A N 6.364 129.256 122.820 0.120 0.000 2.343 176 A HA 0.912 5.232 4.320 -0.000 0.000 0.316 176 A C -0.816 176.953 177.584 0.308 0.000 1.104 176 A CA -0.561 51.595 52.037 0.198 0.000 0.768 176 A CB 1.102 20.238 19.000 0.227 0.000 1.213 176 A HN 0.776 nan 8.150 nan 0.000 0.456 177 M N 1.497 121.266 119.600 0.281 0.000 2.744 177 M HA 0.300 4.779 4.480 -0.000 0.000 0.283 177 M C 1.105 177.542 176.300 0.228 0.000 1.275 177 M CA -0.714 54.751 55.300 0.275 0.000 0.796 177 M CB 1.681 34.388 32.600 0.179 0.000 1.739 177 M HN 0.456 nan 8.290 nan 0.000 0.454 178 V N 2.073 122.107 119.914 0.199 0.000 2.439 178 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 178 V C 1.826 177.959 176.094 0.063 0.000 1.074 178 V CA 2.832 65.204 62.300 0.121 0.000 1.076 178 V CB -0.663 31.224 31.823 0.107 0.000 0.664 178 V HN 0.949 nan 8.190 nan 0.000 0.461 179 N N -0.419 118.326 118.700 0.074 0.000 2.463 179 N HA 0.244 4.983 4.740 -0.000 0.000 0.181 179 N C 0.738 176.283 175.510 0.058 0.000 1.078 179 N CA 1.050 54.135 53.050 0.059 0.000 0.902 179 N CB 0.737 39.263 38.487 0.064 0.000 0.970 179 N HN 0.689 nan 8.380 nan 0.000 0.451 180 G N -0.455 108.384 108.800 0.065 0.000 2.362 180 G HA2 0.167 4.127 3.960 -0.000 0.000 0.288 180 G HA3 0.167 4.127 3.960 -0.000 0.000 0.288 180 G C -2.093 172.846 174.900 0.065 0.000 1.305 180 G CA -0.543 44.584 45.100 0.045 0.000 0.910 180 G HN 0.030 nan 8.290 nan 0.000 0.518 181 V N 0.775 120.706 119.914 0.028 0.000 2.459 181 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 181 V C -0.161 175.906 176.094 -0.045 0.000 1.029 181 V CA -0.792 61.514 62.300 0.011 0.000 0.874 181 V CB 1.622 33.440 31.823 -0.009 0.000 0.985 181 V HN 0.723 nan 8.190 nan 0.000 0.438 182 N N 2.036 120.681 118.700 -0.092 0.000 2.225 182 N HA 0.646 5.386 4.740 -0.000 0.000 0.298 182 N C -1.359 173.910 175.510 -0.401 0.000 1.076 182 N CA -0.460 52.401 53.050 -0.314 0.000 0.792 182 N CB 1.923 40.100 38.487 -0.516 0.000 1.498 182 N HN 0.623 nan 8.380 nan 0.000 0.474 183 C N 1.776 120.773 119.300 -0.506 0.000 2.322 183 C HA 0.563 5.023 4.460 -0.000 0.000 0.324 183 C C -0.916 173.746 174.990 -0.546 0.000 1.284 183 C CA -0.828 57.976 59.018 -0.357 0.000 1.606 183 C CB -1.126 26.527 27.740 -0.145 0.000 2.251 183 C HN 0.594 nan 8.230 nan 0.000 0.502 184 F N 2.903 122.799 119.950 -0.090 0.000 2.467 184 F HA 0.567 5.094 4.527 -0.000 0.000 0.336 184 F C 0.196 176.103 175.800 0.178 0.000 1.123 184 F CA -0.735 57.273 58.000 0.013 0.000 0.964 184 F CB 1.290 40.276 39.000 -0.024 0.000 1.136 184 F HN 0.420 nan 8.300 nan 0.000 0.447 185 M N 4.404 124.178 119.600 0.290 0.000 2.209 185 M HA 0.478 4.958 4.480 -0.000 0.000 0.355 185 M C -1.271 175.122 176.300 0.154 0.000 1.171 185 M CA -0.843 54.582 55.300 0.209 0.000 1.069 185 M CB 1.026 33.680 32.600 0.090 0.000 1.622 185 M HN 0.533 nan 8.290 nan 0.000 0.459 186 L N 5.160 126.378 121.223 -0.007 0.000 2.361 186 L HA 0.318 4.658 4.340 -0.000 0.000 0.278 186 L C -0.763 175.983 176.870 -0.207 0.000 1.113 186 L CA 0.443 55.041 54.840 -0.404 0.000 0.849 186 L CB 0.235 41.939 42.059 -0.591 0.000 1.155 186 L HN 0.670 nan 8.230 nan 0.000 0.452 187 D N 7.612 127.897 120.400 -0.192 0.000 2.411 187 D HA 0.230 4.870 4.640 -0.000 0.000 0.225 187 D C -1.785 174.434 176.300 -0.134 0.000 1.156 187 D CA -2.055 51.880 54.000 -0.109 0.000 0.874 187 D CB 1.441 42.201 40.800 -0.067 0.000 1.034 187 D HN 0.437 nan 8.370 nan 0.000 0.502 188 P HA -0.074 nan 4.420 nan 0.000 0.230 188 P C 0.923 178.179 177.300 -0.073 0.000 1.158 188 P CA 0.382 63.421 63.100 -0.102 0.000 0.769 188 P CB 0.335 31.991 31.700 -0.073 0.000 0.807 189 A N 0.698 123.483 122.820 -0.059 0.000 2.014 189 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 189 A C 2.002 179.561 177.584 -0.042 0.000 1.163 189 A CA 1.209 53.221 52.037 -0.042 0.000 0.652 189 A CB -1.003 17.979 19.000 -0.031 0.000 0.808 189 A HN 0.399 nan 8.150 nan 0.000 0.449 190 I N -5.821 114.717 120.570 -0.053 0.000 4.225 190 I HA 0.499 4.669 4.170 -0.000 0.000 0.327 190 I C 0.882 176.962 176.117 -0.061 0.000 1.422 190 I CA 0.161 61.434 61.300 -0.045 0.000 1.150 190 I CB 0.061 38.042 38.000 -0.032 0.000 1.192 190 I HN 0.236 nan 8.210 nan 0.000 0.440 191 G N 2.232 110.975 108.800 -0.095 0.000 2.370 191 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.293 191 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.293 191 G C -0.418 174.404 174.900 -0.130 0.000 0.992 191 G CA 0.798 45.822 45.100 -0.127 0.000 1.247 191 G HN 0.694 nan 8.290 nan 0.000 0.505 192 E N -0.909 119.184 120.200 -0.177 0.000 2.321 192 E HA 0.670 5.020 4.350 -0.000 0.000 0.278 192 E C -0.743 175.762 176.600 -0.159 0.000 0.902 192 E CA -0.902 55.438 56.400 -0.102 0.000 0.758 192 E CB 0.826 30.511 29.700 -0.026 0.000 1.213 192 E HN 0.110 nan 8.360 nan 0.000 0.426 193 F N 4.096 124.051 119.950 0.009 0.000 2.411 193 F HA 0.376 4.903 4.527 -0.000 0.000 0.355 193 F C 0.026 175.899 175.800 0.122 0.000 1.117 193 F CA -0.550 57.481 58.000 0.051 0.000 1.139 193 F CB 0.616 39.606 39.000 -0.018 0.000 1.120 193 F HN 0.288 nan 8.300 nan 0.000 0.493 194 I N 4.904 125.648 120.570 0.290 0.000 2.392 194 I HA 0.191 4.361 4.170 -0.000 0.000 0.295 194 I C -0.251 176.004 176.117 0.230 0.000 0.985 194 I CA -1.120 60.313 61.300 0.221 0.000 1.221 194 I CB 1.319 39.381 38.000 0.103 0.000 1.366 194 I HN 0.342 nan 8.210 nan 0.000 0.467 195 L N 7.839 129.152 121.223 0.151 0.000 2.433 195 L HA 0.138 4.478 4.340 -0.000 0.000 0.275 195 L C 0.826 177.592 176.870 -0.173 0.000 1.128 195 L CA 0.466 55.169 54.840 -0.228 0.000 0.875 195 L CB 0.681 42.573 42.059 -0.279 0.000 1.171 195 L HN 0.530 nan 8.230 nan 0.000 0.463 196 V N -0.069 119.715 119.914 -0.216 0.000 3.645 196 V HA 0.505 4.625 4.120 -0.000 0.000 0.275 196 V C -0.026 175.989 176.094 -0.132 0.000 1.356 196 V CA 0.114 62.344 62.300 -0.117 0.000 1.051 196 V CB 0.377 32.170 31.823 -0.049 0.000 0.828 196 V HN 0.760 nan 8.190 nan 0.000 0.441 197 D N 1.261 121.533 120.400 -0.214 0.000 2.861 197 D HA 0.381 5.021 4.640 -0.000 0.000 0.216 197 D C -0.696 175.467 176.300 -0.229 0.000 1.323 197 D CA -0.283 53.617 54.000 -0.167 0.000 0.917 197 D CB 2.124 42.855 40.800 -0.115 0.000 1.582 197 D HN 0.615 nan 8.370 nan 0.000 0.576 198 R N 2.079 122.480 120.500 -0.165 0.000 2.664 198 R HA 0.670 5.010 4.340 -0.000 0.000 0.286 198 R C -0.183 176.070 176.300 -0.079 0.000 0.967 198 R CA -0.756 55.253 56.100 -0.152 0.000 0.933 198 R CB 0.717 30.948 30.300 -0.115 0.000 1.146 198 R HN 0.264 nan 8.270 nan 0.000 0.468 199 N N -0.102 118.566 118.700 -0.054 0.000 2.727 199 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 199 N C -0.935 174.555 175.510 -0.032 0.000 1.040 199 N CA 0.660 53.697 53.050 -0.022 0.000 0.712 199 N CB -0.586 37.899 38.487 -0.004 0.000 0.912 199 N HN 0.432 nan 8.380 nan 0.000 0.545 200 V N 0.329 120.216 119.914 -0.046 0.000 2.599 200 V HA 0.075 4.195 4.120 -0.000 0.000 0.300 200 V C 0.748 176.824 176.094 -0.029 0.000 1.034 200 V CA 0.450 62.725 62.300 -0.042 0.000 1.115 200 V CB 1.044 32.838 31.823 -0.047 0.000 0.934 200 V HN 0.116 nan 8.190 nan 0.000 0.485 201 K N 4.279 124.662 120.400 -0.028 0.000 2.375 201 K HA 0.581 4.901 4.320 -0.000 0.000 0.249 201 K C -0.493 176.092 176.600 -0.026 0.000 0.942 201 K CA -0.771 55.501 56.287 -0.024 0.000 0.806 201 K CB 2.947 35.433 32.500 -0.023 0.000 1.227 201 K HN 0.610 nan 8.250 nan 0.000 0.430 202 I N 1.099 121.656 120.570 -0.021 0.000 2.677 202 I HA 0.164 4.334 4.170 -0.000 0.000 0.305 202 I C 0.155 176.256 176.117 -0.028 0.000 0.988 202 I CA -0.571 60.716 61.300 -0.022 0.000 1.260 202 I CB 0.880 38.875 38.000 -0.008 0.000 1.410 202 I HN 0.348 nan 8.210 nan 0.000 0.523 203 K N 4.909 125.284 120.400 -0.042 0.000 2.485 203 K HA -0.006 4.314 4.320 -0.000 0.000 0.277 203 K C 0.787 177.370 176.600 -0.028 0.000 0.990 203 K CA 0.120 56.375 56.287 -0.053 0.000 0.994 203 K CB 0.681 33.123 32.500 -0.096 0.000 0.906 203 K HN 0.537 nan 8.250 nan 0.000 0.488 204 K N 1.691 122.077 120.400 -0.023 0.000 2.057 204 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 204 K C 0.463 177.070 176.600 0.012 0.000 1.049 204 K CA 1.396 57.681 56.287 -0.004 0.000 0.931 204 K CB 0.132 32.630 32.500 -0.004 0.000 0.714 204 K HN 0.343 nan 8.250 nan 0.000 0.440 205 K N -0.167 120.232 120.400 -0.003 0.000 2.535 205 K HA 0.265 4.585 4.320 -0.000 0.000 0.250 205 K C -0.808 175.765 176.600 -0.046 0.000 0.948 205 K CA -0.547 55.752 56.287 0.020 0.000 0.796 205 K CB 1.974 34.497 32.500 0.038 0.000 1.216 205 K HN 0.094 nan 8.250 nan 0.000 0.432 206 G N 0.182 108.957 108.800 -0.042 0.000 2.753 206 G HA2 0.345 4.305 3.960 -0.000 0.000 0.285 206 G HA3 0.345 4.305 3.960 -0.000 0.000 0.285 206 G C -0.180 174.485 174.900 -0.392 0.000 1.344 206 G CA -0.596 44.401 45.100 -0.173 0.000 1.050 206 G HN 0.587 nan 8.290 nan 0.000 0.532 207 S N -1.336 114.074 115.700 -0.483 0.000 2.941 207 S HA 0.488 4.958 4.470 -0.000 0.000 0.251 207 S C -0.098 174.213 174.600 -0.483 0.000 1.029 207 S CA -0.355 57.347 58.200 -0.831 0.000 1.062 207 S CB -0.296 62.639 63.200 -0.440 0.000 0.977 207 S HN 0.374 nan 8.310 nan 0.000 0.552 208 I N 2.337 122.821 120.570 -0.143 0.000 2.619 208 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 208 I C -1.343 174.995 176.117 0.369 0.000 1.100 208 I CA -1.256 60.135 61.300 0.151 0.000 1.043 208 I CB 2.325 40.416 38.000 0.151 0.000 1.239 208 I HN 0.408 nan 8.210 nan 0.000 0.420 209 Y N 3.370 123.856 120.300 0.310 0.000 2.429 209 Y HA 0.788 5.338 4.550 -0.000 0.000 0.342 209 Y C -0.564 175.467 175.900 0.218 0.000 1.004 209 Y CA -1.232 57.037 58.100 0.281 0.000 1.075 209 Y CB 1.779 40.368 38.460 0.215 0.000 1.214 209 Y HN 0.396 nan 8.280 nan 0.000 0.455 210 S N 5.320 121.163 115.700 0.239 0.000 2.647 210 S HA 0.786 5.256 4.470 -0.000 0.000 0.300 210 S C -1.416 173.281 174.600 0.162 0.000 1.129 210 S CA -0.551 57.779 58.200 0.217 0.000 1.029 210 S CB 0.315 63.764 63.200 0.415 0.000 1.007 210 S HN 0.865 nan 8.310 nan 0.000 0.484 211 I N 3.818 124.391 120.570 0.006 0.000 2.842 211 I HA 0.368 4.538 4.170 -0.000 0.000 0.296 211 I C -1.504 174.185 176.117 -0.714 0.000 1.538 211 I CA -0.631 60.487 61.300 -0.303 0.000 0.994 211 I CB 1.748 39.653 38.000 -0.158 0.000 1.372 211 I HN 0.579 nan 8.210 nan 0.000 0.478 212 N N 5.070 123.201 118.700 -0.947 0.000 2.508 212 N HA 0.120 4.860 4.740 -0.000 0.000 0.253 212 N C 0.246 175.626 175.510 -0.216 0.000 1.145 212 N CA 0.313 52.879 53.050 -0.806 0.000 0.973 212 N CB 0.448 38.575 38.487 -0.600 0.000 1.305 212 N HN 0.590 nan 8.380 nan 0.000 0.506 213 E N 1.296 121.422 120.200 -0.122 0.000 2.526 213 E HA -0.038 4.312 4.350 -0.000 0.000 0.198 213 E C 1.284 177.780 176.600 -0.172 0.000 1.091 213 E CA 0.047 56.474 56.400 0.045 0.000 0.880 213 E CB 0.148 29.906 29.700 0.097 0.000 0.873 213 E HN 0.661 nan 8.360 nan 0.000 0.527 214 G N 0.036 108.634 108.800 -0.336 0.000 2.650 214 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.214 214 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.214 214 G C 0.689 175.298 174.900 -0.484 0.000 1.136 214 G CA 0.169 45.025 45.100 -0.406 0.000 0.789 214 G HN 0.237 nan 8.290 nan 0.000 0.536 215 Y N 0.389 120.463 120.300 -0.378 0.000 2.524 215 Y HA 0.484 5.034 4.550 -0.000 0.000 0.266 215 Y C 2.389 177.569 175.900 -1.200 0.000 1.180 215 Y CA -0.902 56.854 58.100 -0.574 0.000 1.244 215 Y CB -0.162 38.074 38.460 -0.374 0.000 1.125 215 Y HN 0.194 nan 8.280 nan 0.000 0.524 216 A N 0.828 123.045 122.820 -1.005 0.000 1.915 216 A HA -0.359 3.961 4.320 -0.000 0.000 0.220 216 A C 2.345 179.615 177.584 -0.523 0.000 1.198 216 A CA 2.329 53.828 52.037 -0.897 0.000 0.647 216 A CB -0.591 18.227 19.000 -0.304 0.000 0.825 216 A HN 0.440 nan 8.150 nan 0.000 0.456 217 K N 0.104 120.314 120.400 -0.315 0.000 2.173 217 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 217 K C 1.127 177.642 176.600 -0.142 0.000 1.046 217 K CA 1.838 58.025 56.287 -0.167 0.000 0.929 217 K CB -0.110 32.324 32.500 -0.111 0.000 0.720 217 K HN 0.811 nan 8.250 nan 0.000 0.453 218 E N -0.393 119.684 120.200 -0.204 0.000 2.651 218 E HA 0.067 4.417 4.350 -0.000 0.000 0.208 218 E C -0.686 175.931 176.600 0.029 0.000 0.997 218 E CA -0.475 55.873 56.400 -0.086 0.000 1.020 218 E CB 0.186 29.853 29.700 -0.055 0.000 1.052 218 E HN -0.028 nan 8.360 nan 0.000 0.465 219 F N 3.446 123.388 119.950 -0.014 0.000 2.389 219 F HA 0.169 4.695 4.527 -0.000 0.000 0.337 219 F C 1.000 176.764 175.800 -0.061 0.000 1.112 219 F CA -1.841 56.137 58.000 -0.037 0.000 1.192 219 F CB 0.528 39.503 39.000 -0.042 0.000 1.185 219 F HN 0.011 nan 8.300 nan 0.000 0.552 220 D N 2.755 123.227 120.400 0.120 0.000 2.360 220 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 220 D C -1.926 174.306 176.300 -0.114 0.000 1.184 220 D CA -1.510 52.482 54.000 -0.013 0.000 0.930 220 D CB -0.026 40.752 40.800 -0.037 0.000 1.161 220 D HN 0.215 nan 8.370 nan 0.000 0.447 221 P HA -0.205 nan 4.420 nan 0.000 0.219 221 P C 0.975 177.918 177.300 -0.594 0.000 1.146 221 P CA 1.548 64.466 63.100 -0.304 0.000 0.808 221 P CB 0.003 31.557 31.700 -0.244 0.000 0.779 222 A N 0.273 122.618 122.820 -0.792 0.000 1.897 222 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 222 A C 2.274 179.547 177.584 -0.518 0.000 1.181 222 A CA 1.076 52.586 52.037 -0.878 0.000 0.620 222 A CB -1.192 17.027 19.000 -1.300 0.000 0.821 222 A HN 0.012 nan 8.150 nan 0.000 0.443 223 I N 0.534 120.839 120.570 -0.441 0.000 2.286 223 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 223 I C 2.465 178.488 176.117 -0.155 0.000 1.115 223 I CA 1.941 63.071 61.300 -0.285 0.000 1.392 223 I CB -1.847 35.920 38.000 -0.387 0.000 1.065 223 I HN 0.266 nan 8.210 nan 0.000 0.418 224 T N 0.208 114.704 114.554 -0.097 0.000 2.684 224 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 224 T C 1.837 176.516 174.700 -0.035 0.000 1.036 224 T CA 1.627 63.728 62.100 0.002 0.000 1.148 224 T CB -0.224 68.651 68.868 0.012 0.000 0.863 224 T HN 0.414 nan 8.240 nan 0.000 0.436 225 E N -0.354 119.804 120.200 -0.071 0.000 2.077 225 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 225 E C 2.030 178.612 176.600 -0.030 0.000 0.989 225 E CA 0.862 57.243 56.400 -0.032 0.000 0.800 225 E CB -0.191 29.514 29.700 0.008 0.000 0.746 225 E HN 0.597 nan 8.360 nan 0.000 0.452 226 Y N 1.373 121.573 120.300 -0.167 0.000 2.089 226 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 226 Y C 2.062 177.810 175.900 -0.253 0.000 1.139 226 Y CA 1.999 59.984 58.100 -0.191 0.000 1.123 226 Y CB -0.422 37.922 38.460 -0.193 0.000 0.980 226 Y HN 0.014 nan 8.280 nan 0.000 0.493 227 I N 0.204 120.618 120.570 -0.259 0.000 2.185 227 I HA -0.379 3.791 4.170 -0.000 0.000 0.246 227 I C 2.447 178.349 176.117 -0.358 0.000 1.088 227 I CA 1.910 62.951 61.300 -0.432 0.000 1.347 227 I CB -0.512 37.376 38.000 -0.186 0.000 1.041 227 I HN 0.320 nan 8.210 nan 0.000 0.415 228 Q N 1.348 121.048 119.800 -0.168 0.000 2.124 228 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 228 Q C 2.171 178.128 176.000 -0.072 0.000 0.977 228 Q CA 1.684 57.462 55.803 -0.042 0.000 0.850 228 Q CB -0.123 28.608 28.738 -0.011 0.000 0.901 228 Q HN 0.364 nan 8.270 nan 0.000 0.429 229 R N -0.623 119.753 120.500 -0.207 0.000 2.148 229 R HA -0.043 4.297 4.340 -0.000 0.000 0.223 229 R C 1.927 178.007 176.300 -0.367 0.000 1.088 229 R CA 1.167 57.128 56.100 -0.232 0.000 0.985 229 R CB 0.034 30.191 30.300 -0.238 0.000 0.880 229 R HN 0.033 nan 8.270 nan 0.000 0.451 230 K N 0.622 120.667 120.400 -0.592 0.000 2.167 230 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 230 K C 1.633 178.012 176.600 -0.368 0.000 1.052 230 K CA 1.183 57.064 56.287 -0.676 0.000 0.956 230 K CB 0.247 32.118 32.500 -1.048 0.000 0.735 230 K HN 0.032 nan 8.250 nan 0.000 0.451 231 K N -1.057 119.146 120.400 -0.329 0.000 2.166 231 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 231 K C -0.270 175.983 176.600 -0.578 0.000 1.052 231 K CA 0.652 56.706 56.287 -0.388 0.000 0.969 231 K CB 0.296 32.562 32.500 -0.389 0.000 0.761 231 K HN -0.026 nan 8.250 nan 0.000 0.459 232 F N 1.517 121.406 119.950 -0.102 0.000 2.550 232 F HA 0.299 4.826 4.527 -0.000 0.000 0.348 232 F C -2.539 173.211 175.800 -0.083 0.000 1.219 232 F CA -2.722 55.237 58.000 -0.069 0.000 1.203 232 F CB 0.986 39.952 39.000 -0.057 0.000 1.436 232 F HN -0.289 nan 8.300 nan 0.000 0.541 233 P HA 0.012 nan 4.420 nan 0.000 0.261 233 P C -1.620 175.694 177.300 0.024 0.000 1.203 233 P CA -0.889 62.206 63.100 -0.008 0.000 0.767 233 P CB 0.451 32.144 31.700 -0.012 0.000 0.785 234 P HA -0.180 nan 4.420 nan 0.000 0.221 234 P C 0.415 177.722 177.300 0.012 0.000 1.145 234 P CA 1.448 64.555 63.100 0.012 0.000 0.795 234 P CB 0.107 31.806 31.700 -0.001 0.000 0.775 235 D N -1.752 118.654 120.400 0.011 0.000 2.368 235 D HA -0.019 4.621 4.640 -0.000 0.000 0.218 235 D C 0.162 176.473 176.300 0.018 0.000 1.112 235 D CA -0.648 53.360 54.000 0.013 0.000 0.834 235 D CB -1.168 39.640 40.800 0.013 0.000 0.953 235 D HN -0.062 nan 8.370 nan 0.000 0.505 236 N N 0.634 119.347 118.700 0.023 0.000 2.727 236 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 236 N C -0.503 175.022 175.510 0.024 0.000 1.048 236 N CA 1.075 54.141 53.050 0.026 0.000 0.714 236 N CB -1.474 37.027 38.487 0.025 0.000 0.959 236 N HN 0.555 nan 8.380 nan 0.000 0.544 237 S N -1.200 114.516 115.700 0.026 0.000 2.707 237 S HA 0.747 5.216 4.470 -0.000 0.000 0.276 237 S C 0.596 175.218 174.600 0.038 0.000 1.179 237 S CA -0.434 57.787 58.200 0.034 0.000 0.992 237 S CB 2.049 65.277 63.200 0.047 0.000 1.030 237 S HN 0.431 nan 8.310 nan 0.000 0.554 238 A N 1.668 124.516 122.820 0.046 0.000 2.477 238 A HA 0.542 4.862 4.320 -0.000 0.000 0.246 238 A C -2.219 175.416 177.584 0.086 0.000 1.078 238 A CA -1.109 50.956 52.037 0.046 0.000 0.770 238 A CB -1.148 17.874 19.000 0.037 0.000 1.011 238 A HN 0.668 nan 8.150 nan 0.000 0.494 239 P HA 0.186 nan 4.420 nan 0.000 0.271 239 P C -0.693 176.753 177.300 0.243 0.000 1.233 239 P CA 0.035 63.183 63.100 0.080 0.000 0.789 239 P CB 0.198 31.880 31.700 -0.031 0.000 0.951 240 Y N -0.288 120.027 120.300 0.025 0.000 2.307 240 Y HA 0.466 5.016 4.550 -0.000 0.000 0.324 240 Y C 1.460 177.458 175.900 0.164 0.000 1.238 240 Y CA -0.453 57.720 58.100 0.120 0.000 1.280 240 Y CB 0.063 38.655 38.460 0.220 0.000 1.248 240 Y HN 0.366 nan 8.280 nan 0.000 0.508 241 G N 0.401 109.332 108.800 0.218 0.000 2.537 241 G HA2 0.546 4.506 3.960 -0.000 0.000 0.273 241 G HA3 0.546 4.506 3.960 -0.000 0.000 0.273 241 G C -1.181 173.713 174.900 -0.010 0.000 1.189 241 G CA -0.365 44.795 45.100 0.100 0.000 0.881 241 G HN 0.783 nan 8.290 nan 0.000 0.535 242 A N 1.172 123.904 122.820 -0.146 0.000 2.350 242 A HA 0.905 5.225 4.320 -0.000 0.000 0.324 242 A C -0.160 177.311 177.584 -0.189 0.000 1.118 242 A CA -0.748 51.039 52.037 -0.417 0.000 0.783 242 A CB 1.353 20.077 19.000 -0.460 0.000 1.236 242 A HN 0.533 nan 8.150 nan 0.000 0.457 243 R N 0.611 121.023 120.500 -0.146 0.000 2.535 243 R HA 0.359 4.699 4.340 -0.000 0.000 0.274 243 R C -2.395 173.985 176.300 0.133 0.000 1.090 243 R CA -0.415 55.683 56.100 -0.003 0.000 0.930 243 R CB 1.553 31.855 30.300 0.003 0.000 1.223 243 R HN 0.805 nan 8.270 nan 0.000 0.441 244 Y N 2.324 122.622 120.300 -0.004 0.000 2.325 244 Y HA 0.156 4.706 4.550 -0.000 0.000 0.336 244 Y C 0.419 176.355 175.900 0.061 0.000 1.130 244 Y CA -0.393 57.743 58.100 0.059 0.000 1.264 244 Y CB 0.915 39.404 38.460 0.047 0.000 1.128 244 Y HN 0.337 nan 8.280 nan 0.000 0.469 245 V N 3.442 123.259 119.914 -0.162 0.000 2.358 245 V HA -0.021 4.099 4.120 -0.000 0.000 0.246 245 V C 1.777 177.752 176.094 -0.198 0.000 1.047 245 V CA 2.417 64.634 62.300 -0.137 0.000 1.035 245 V CB -0.756 30.999 31.823 -0.113 0.000 0.658 245 V HN 1.212 nan 8.190 nan 0.000 0.452 246 G N -0.674 107.856 108.800 -0.451 0.000 2.184 246 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.206 246 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.206 246 G C 0.223 175.045 174.900 -0.130 0.000 0.995 246 G CA 0.105 45.039 45.100 -0.276 0.000 0.651 246 G HN 0.533 nan 8.290 nan 0.000 0.511 247 S N 0.442 116.050 115.700 -0.153 0.000 2.552 247 S HA 0.567 5.037 4.470 -0.000 0.000 0.314 247 S C 0.992 175.492 174.600 -0.168 0.000 1.099 247 S CA 0.096 58.238 58.200 -0.097 0.000 1.070 247 S CB 1.637 64.793 63.200 -0.074 0.000 0.998 247 S HN 0.386 nan 8.310 nan 0.000 0.474 248 M N 3.383 122.893 119.600 -0.150 0.000 2.082 248 M HA -0.122 4.358 4.480 -0.000 0.000 0.258 248 M C 1.325 177.370 176.300 -0.425 0.000 1.069 248 M CA 2.089 57.203 55.300 -0.310 0.000 1.102 248 M CB -0.285 32.204 32.600 -0.185 0.000 1.336 248 M HN 0.577 nan 8.290 nan 0.000 0.404 249 V N 0.816 120.530 119.914 -0.333 0.000 2.469 249 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 249 V C 2.626 178.497 176.094 -0.371 0.000 1.064 249 V CA 1.912 63.943 62.300 -0.448 0.000 1.066 249 V CB -1.532 30.084 31.823 -0.345 0.000 0.667 249 V HN 0.666 nan 8.190 nan 0.000 0.461 250 A N -0.562 122.115 122.820 -0.238 0.000 1.898 250 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 250 A C 2.053 179.550 177.584 -0.144 0.000 1.183 250 A CA 1.459 53.414 52.037 -0.135 0.000 0.622 250 A CB -0.436 18.506 19.000 -0.097 0.000 0.824 250 A HN 0.500 nan 8.150 nan 0.000 0.444 251 D N -0.089 120.164 120.400 -0.245 0.000 2.117 251 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 251 D C 2.084 178.205 176.300 -0.299 0.000 0.982 251 D CA 1.480 55.337 54.000 -0.239 0.000 0.828 251 D CB -0.186 40.442 40.800 -0.286 0.000 0.967 251 D HN 0.215 nan 8.370 nan 0.000 0.464 252 V N 0.568 120.191 119.914 -0.484 0.000 2.453 252 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 252 V C 2.305 178.294 176.094 -0.175 0.000 1.048 252 V CA 1.480 63.555 62.300 -0.374 0.000 1.049 252 V CB -0.552 30.989 31.823 -0.470 0.000 0.672 252 V HN 0.203 nan 8.190 nan 0.000 0.457 253 H N 0.654 119.574 119.070 -0.250 0.000 2.387 253 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 253 H C 2.449 177.778 175.328 0.003 0.000 1.090 253 H CA 2.065 58.083 56.048 -0.050 0.000 1.332 253 H CB -0.095 29.667 29.762 0.000 0.000 1.386 253 H HN 0.194 nan 8.280 nan 0.000 0.516 254 R N -0.305 120.150 120.500 -0.075 0.000 2.096 254 R HA -0.109 4.230 4.340 -0.000 0.000 0.235 254 R C 1.656 177.943 176.300 -0.022 0.000 1.127 254 R CA 1.836 57.897 56.100 -0.064 0.000 0.968 254 R CB -0.352 29.939 30.300 -0.014 0.000 0.861 254 R HN 0.399 nan 8.270 nan 0.000 0.440 255 T N 2.064 116.614 114.554 -0.007 0.000 2.708 255 T HA -0.164 4.185 4.350 -0.000 0.000 0.266 255 T C 1.754 176.459 174.700 0.009 0.000 1.037 255 T CA 1.311 63.438 62.100 0.044 0.000 1.146 255 T CB -0.275 68.635 68.868 0.070 0.000 0.865 255 T HN 0.213 nan 8.240 nan 0.000 0.435 256 L N 1.272 122.472 121.223 -0.039 0.000 2.083 256 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 256 L C 2.247 179.073 176.870 -0.074 0.000 1.083 256 L CA 1.486 56.301 54.840 -0.041 0.000 0.752 256 L CB -0.422 41.629 42.059 -0.014 0.000 0.899 256 L HN 0.082 nan 8.230 nan 0.000 0.433 257 V N -1.722 118.109 119.914 -0.138 0.000 2.599 257 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 257 V C 1.889 178.003 176.094 0.034 0.000 1.046 257 V CA 1.483 63.724 62.300 -0.099 0.000 1.065 257 V CB -0.587 31.108 31.823 -0.213 0.000 0.703 257 V HN 0.546 nan 8.190 nan 0.000 0.464 258 Y N 0.699 120.943 120.300 -0.092 0.000 2.442 258 Y HA 0.527 5.077 4.550 -0.000 0.000 0.250 258 Y C 1.095 176.967 175.900 -0.046 0.000 1.113 258 Y CA 0.267 58.330 58.100 -0.061 0.000 1.273 258 Y CB 0.624 39.051 38.460 -0.055 0.000 1.138 258 Y HN 0.306 nan 8.280 nan 0.000 0.522 259 G N 0.138 108.934 108.800 -0.007 0.000 2.746 259 G HA2 0.363 4.323 3.960 -0.000 0.000 0.685 259 G HA3 0.363 4.323 3.960 -0.000 0.000 0.685 259 G C 0.038 174.955 174.900 0.028 0.000 1.350 259 G CA -0.390 44.685 45.100 -0.041 0.000 0.837 259 G HN 1.300 nan 8.290 nan 0.000 0.564 260 G N -1.051 107.785 108.800 0.061 0.000 2.280 260 G HA2 0.486 4.446 3.960 -0.000 0.000 0.277 260 G HA3 0.486 4.446 3.960 -0.000 0.000 0.277 260 G C -0.790 174.239 174.900 0.215 0.000 1.288 260 G CA 0.101 45.290 45.100 0.149 0.000 1.075 260 G HN 2.226 nan 8.290 nan 0.000 0.480 261 I N -0.441 120.304 120.570 0.291 0.000 2.656 261 I HA 0.742 4.911 4.170 -0.000 0.000 0.292 261 I C -1.551 174.765 176.117 0.332 0.000 1.144 261 I CA -1.202 60.271 61.300 0.289 0.000 1.038 261 I CB 1.819 40.000 38.000 0.301 0.000 1.244 261 I HN 0.781 nan 8.210 nan 0.000 0.420 262 F N 8.280 128.320 119.950 0.150 0.000 2.495 262 F HA 0.776 5.303 4.527 -0.000 0.000 0.327 262 F C -1.368 174.519 175.800 0.146 0.000 1.103 262 F CA -0.586 57.510 58.000 0.160 0.000 0.949 262 F CB 1.650 40.725 39.000 0.124 0.000 1.142 262 F HN 0.292 nan 8.300 nan 0.000 0.457 263 M N 6.456 125.656 119.600 -0.667 0.000 2.446 263 M HA 0.317 4.797 4.480 -0.000 0.000 0.294 263 M C -2.009 173.943 176.300 -0.580 0.000 1.158 263 M CA -0.700 54.310 55.300 -0.483 0.000 0.899 263 M CB 2.617 35.069 32.600 -0.247 0.000 1.687 263 M HN 0.623 nan 8.290 nan 0.000 0.455 264 Y N 3.898 123.979 120.300 -0.365 0.000 2.520 264 Y HA 0.416 4.966 4.550 -0.000 0.000 0.339 264 Y C -2.729 173.122 175.900 -0.082 0.000 1.113 264 Y CA -1.916 56.083 58.100 -0.168 0.000 1.255 264 Y CB 0.962 39.392 38.460 -0.049 0.000 1.099 264 Y HN 0.338 nan 8.280 nan 0.000 0.628 265 P HA 0.407 nan 4.420 nan 0.000 0.279 265 P C -0.396 176.973 177.300 0.114 0.000 1.282 265 P CA -0.303 62.820 63.100 0.039 0.000 0.788 265 P CB 1.379 33.043 31.700 -0.059 0.000 1.139 266 A N 1.049 123.924 122.820 0.091 0.000 2.313 266 A HA 0.528 4.848 4.320 -0.000 0.000 0.261 266 A C 0.430 178.059 177.584 0.074 0.000 1.090 266 A CA 0.238 52.324 52.037 0.083 0.000 0.807 266 A CB -0.730 18.305 19.000 0.058 0.000 1.055 266 A HN 0.902 nan 8.150 nan 0.000 0.492 267 N N -1.487 117.232 118.700 0.031 0.000 3.428 267 N HA 0.112 4.852 4.740 -0.000 0.000 0.332 267 N C -0.096 175.391 175.510 -0.038 0.000 1.452 267 N CA -0.557 52.493 53.050 0.001 0.000 0.865 267 N CB 0.343 38.812 38.487 -0.029 0.000 1.871 267 N HN 0.289 nan 8.380 nan 0.000 0.474 268 K N -0.711 119.654 120.400 -0.059 0.000 2.442 268 K HA -0.039 4.281 4.320 -0.000 0.000 0.198 268 K C 0.062 176.625 176.600 -0.062 0.000 1.044 268 K CA 0.657 56.918 56.287 -0.044 0.000 0.948 268 K CB -0.100 32.383 32.500 -0.028 0.000 0.762 268 K HN 0.259 nan 8.250 nan 0.000 0.472 269 K N 2.184 122.502 120.400 -0.136 0.000 2.278 269 K HA -0.005 4.314 4.320 -0.000 0.000 0.237 269 K C -0.962 175.618 176.600 -0.034 0.000 1.229 269 K CA 0.282 56.496 56.287 -0.123 0.000 1.155 269 K CB -0.806 31.511 32.500 -0.306 0.000 1.590 269 K HN 0.133 nan 8.250 nan 0.000 0.290 270 S N 2.696 118.387 115.700 -0.015 0.000 3.098 270 S HA -0.079 4.391 4.470 -0.000 0.000 0.854 270 S C -2.188 172.416 174.600 0.008 0.000 1.004 270 S CA -0.368 57.832 58.200 0.000 0.000 1.292 270 S CB 0.077 63.279 63.200 0.003 0.000 0.932 270 S HN 0.479 nan 8.310 nan 0.000 0.283 271 P HA 0.045 nan 4.420 nan 0.000 0.234 271 P C 0.492 177.804 177.300 0.019 0.000 1.167 271 P CA 0.885 63.995 63.100 0.016 0.000 0.763 271 P CB 0.063 31.771 31.700 0.013 0.000 0.835 272 K N -1.220 119.189 120.400 0.015 0.000 2.414 272 K HA 0.434 4.754 4.320 -0.000 0.000 0.204 272 K C 0.804 177.413 176.600 0.015 0.000 1.026 272 K CA 0.143 56.437 56.287 0.011 0.000 1.108 272 K CB 0.241 32.741 32.500 0.001 0.000 0.855 272 K HN 0.040 nan 8.250 nan 0.000 0.517 273 G N 1.107 109.930 108.800 0.038 0.000 2.757 273 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.638 273 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.638 273 G C 0.035 174.921 174.900 -0.024 0.000 1.344 273 G CA -0.052 45.086 45.100 0.064 0.000 0.855 273 G HN 0.163 nan 8.290 nan 0.000 0.537 274 K N -0.983 119.308 120.400 -0.181 0.000 2.287 274 K HA 0.299 4.619 4.320 -0.000 0.000 0.199 274 K C 1.254 177.706 176.600 -0.247 0.000 1.061 274 K CA -0.075 56.054 56.287 -0.264 0.000 0.976 274 K CB -0.069 32.137 32.500 -0.490 0.000 0.898 274 K HN 0.495 nan 8.250 nan 0.000 0.492 275 L N 3.190 124.226 121.223 -0.311 0.000 2.426 275 L HA 0.169 4.509 4.340 -0.000 0.000 0.271 275 L C 0.182 176.978 176.870 -0.124 0.000 1.169 275 L CA -0.530 54.205 54.840 -0.174 0.000 0.836 275 L CB 0.397 42.383 42.059 -0.120 0.000 1.112 275 L HN 0.036 nan 8.230 nan 0.000 0.465 276 R N 1.165 121.579 120.500 -0.145 0.000 2.539 276 R HA 0.133 4.473 4.340 -0.000 0.000 0.275 276 R C 0.657 176.791 176.300 -0.277 0.000 1.077 276 R CA -0.427 55.518 56.100 -0.259 0.000 1.097 276 R CB 0.609 30.587 30.300 -0.536 0.000 1.018 276 R HN 0.484 nan 8.270 nan 0.000 0.483 277 L N 2.811 123.888 121.223 -0.244 0.000 2.023 277 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 277 L C 1.496 178.261 176.870 -0.175 0.000 1.073 277 L CA 1.688 56.433 54.840 -0.159 0.000 0.745 277 L CB -0.426 41.575 42.059 -0.096 0.000 0.900 277 L HN 0.683 nan 8.230 nan 0.000 0.435 278 L N -1.030 120.039 121.223 -0.257 0.000 2.046 278 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 278 L C 1.829 178.678 176.870 -0.035 0.000 1.077 278 L CA 1.650 56.427 54.840 -0.105 0.000 0.747 278 L CB -0.622 41.428 42.059 -0.015 0.000 0.896 278 L HN 0.531 nan 8.230 nan 0.000 0.432 279 Y N -3.289 117.037 120.300 0.043 0.000 2.612 279 Y HA 0.403 4.953 4.550 -0.000 0.000 0.250 279 Y C 1.334 177.250 175.900 0.026 0.000 1.175 279 Y CA -0.597 57.527 58.100 0.040 0.000 1.205 279 Y CB -0.268 38.207 38.460 0.025 0.000 1.201 279 Y HN 0.057 nan 8.280 nan 0.000 0.532 280 E N -0.634 119.554 120.200 -0.020 0.000 3.701 280 E HA 0.077 4.427 4.350 -0.000 0.000 0.206 280 E C 1.373 177.963 176.600 -0.015 0.000 1.229 280 E CA 0.672 57.077 56.400 0.009 0.000 1.573 280 E CB -0.253 29.448 29.700 0.000 0.000 1.449 280 E HN 0.297 nan 8.360 nan 0.000 0.618 281 C N 1.543 120.821 119.300 -0.037 0.000 2.473 281 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 281 C C 2.416 177.417 174.990 0.019 0.000 1.250 281 C CA 1.134 60.153 59.018 0.001 0.000 1.713 281 C CB -1.280 26.455 27.740 -0.009 0.000 2.066 281 C HN 0.463 nan 8.230 nan 0.000 0.474 282 N N 1.086 119.793 118.700 0.012 0.000 2.043 282 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 282 N C -1.022 174.517 175.510 0.048 0.000 1.037 282 N CA 1.539 54.616 53.050 0.044 0.000 0.851 282 N CB -0.863 37.656 38.487 0.054 0.000 1.027 282 N HN 0.419 nan 8.380 nan 0.000 0.422 283 P HA -0.144 nan 4.420 nan 0.000 0.215 283 P C 1.165 178.495 177.300 0.050 0.000 1.153 283 P CA 1.262 64.346 63.100 -0.026 0.000 0.853 283 P CB 0.103 31.755 31.700 -0.079 0.000 0.788 284 M N -1.411 118.212 119.600 0.038 0.000 2.200 284 M HA -0.014 4.465 4.480 -0.000 0.000 0.265 284 M C 2.092 178.439 176.300 0.077 0.000 1.066 284 M CA 1.568 56.896 55.300 0.046 0.000 1.127 284 M CB -1.911 30.678 32.600 -0.018 0.000 1.379 284 M HN -0.113 nan 8.290 nan 0.000 0.420 285 A N -0.832 122.039 122.820 0.084 0.000 1.930 285 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 285 A C 2.165 179.804 177.584 0.091 0.000 1.175 285 A CA 1.154 53.239 52.037 0.080 0.000 0.627 285 A CB -1.057 17.988 19.000 0.074 0.000 0.815 285 A HN 0.470 nan 8.150 nan 0.000 0.443 286 Y N 0.564 120.865 120.300 0.002 0.000 2.145 286 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 286 Y C 2.395 178.297 175.900 0.004 0.000 1.145 286 Y CA 2.054 60.153 58.100 -0.002 0.000 1.148 286 Y CB -0.240 38.206 38.460 -0.023 0.000 0.981 286 Y HN 0.076 nan 8.280 nan 0.000 0.507 287 V N 0.054 120.071 119.914 0.173 0.000 2.343 287 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 287 V C 2.425 178.534 176.094 0.024 0.000 1.051 287 V CA 1.963 64.324 62.300 0.102 0.000 1.036 287 V CB -0.651 31.269 31.823 0.161 0.000 0.654 287 V HN 0.437 nan 8.190 nan 0.000 0.451 288 M N -0.407 119.212 119.600 0.033 0.000 2.065 288 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 288 M C 2.266 178.548 176.300 -0.030 0.000 1.071 288 M CA 1.814 57.122 55.300 0.014 0.000 1.109 288 M CB -1.238 31.382 32.600 0.033 0.000 1.313 288 M HN 0.441 nan 8.290 nan 0.000 0.408 289 E N -0.315 119.847 120.200 -0.064 0.000 2.085 289 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 289 E C 1.976 178.497 176.600 -0.132 0.000 0.994 289 E CA 0.895 57.237 56.400 -0.097 0.000 0.801 289 E CB -0.117 29.512 29.700 -0.118 0.000 0.743 289 E HN 0.333 nan 8.360 nan 0.000 0.453 290 K N 0.235 120.514 120.400 -0.202 0.000 2.211 290 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 290 K C 1.733 178.282 176.600 -0.084 0.000 1.050 290 K CA 0.841 57.022 56.287 -0.178 0.000 0.945 290 K CB -0.066 32.298 32.500 -0.227 0.000 0.732 290 K HN 0.068 nan 8.250 nan 0.000 0.451 291 A N -0.225 122.560 122.820 -0.057 0.000 2.251 291 A HA 0.294 4.614 4.320 -0.000 0.000 0.209 291 A C 1.251 178.818 177.584 -0.028 0.000 1.187 291 A CA 0.956 52.975 52.037 -0.031 0.000 0.823 291 A CB 0.018 19.010 19.000 -0.013 0.000 0.846 291 A HN 0.335 nan 8.150 nan 0.000 0.486 292 G N -2.296 106.484 108.800 -0.034 0.000 2.148 292 G HA2 0.040 3.999 3.960 -0.000 0.000 0.203 292 G HA3 0.040 3.999 3.960 -0.000 0.000 0.203 292 G C 0.631 175.522 174.900 -0.015 0.000 0.993 292 G CA 0.178 45.264 45.100 -0.025 0.000 0.661 292 G HN 1.262 nan 8.290 nan 0.000 0.518 293 G N -1.006 107.788 108.800 -0.011 0.000 2.702 293 G HA2 0.826 4.786 3.960 -0.000 0.000 0.254 293 G HA3 0.826 4.786 3.960 -0.000 0.000 0.254 293 G C -0.344 174.556 174.900 0.001 0.000 1.380 293 G CA -0.964 44.139 45.100 0.004 0.000 1.042 293 G HN 0.695 nan 8.290 nan 0.000 0.557 294 L N -0.907 120.323 121.223 0.012 0.000 2.350 294 L HA 0.742 5.082 4.340 -0.000 0.000 0.260 294 L C -0.379 176.502 176.870 0.017 0.000 1.015 294 L CA -1.127 53.716 54.840 0.005 0.000 0.821 294 L CB 2.556 44.614 42.059 -0.000 0.000 1.370 294 L HN 0.641 nan 8.230 nan 0.000 0.416 295 A N 0.852 123.678 122.820 0.010 0.000 2.499 295 A HA 0.676 4.996 4.320 -0.000 0.000 0.280 295 A C -0.714 176.868 177.584 -0.003 0.000 1.135 295 A CA -0.364 51.685 52.037 0.021 0.000 0.744 295 A CB 1.646 20.668 19.000 0.036 0.000 1.213 295 A HN 0.583 nan 8.150 nan 0.000 0.434 296 T N -0.016 114.523 114.554 -0.025 0.000 2.907 296 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 296 T C 1.155 175.801 174.700 -0.090 0.000 1.066 296 T CA 0.478 62.539 62.100 -0.065 0.000 1.012 296 T CB 1.503 70.311 68.868 -0.100 0.000 1.184 296 T HN 1.050 nan 8.240 nan 0.000 0.522 297 T N -0.997 113.484 114.554 -0.123 0.000 3.060 297 T HA 0.426 4.776 4.350 -0.000 0.000 0.249 297 T C 1.561 176.085 174.700 -0.294 0.000 1.079 297 T CA 0.887 62.902 62.100 -0.141 0.000 1.013 297 T CB 0.017 68.825 68.868 -0.100 0.000 0.975 297 T HN 1.483 nan 8.240 nan 0.000 0.518 298 G N 1.498 110.053 108.800 -0.408 0.000 2.259 298 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 298 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 298 G C 0.829 175.380 174.900 -0.582 0.000 1.001 298 G CA 0.283 44.866 45.100 -0.862 0.000 0.627 298 G HN 0.544 nan 8.290 nan 0.000 0.501 299 K N 0.373 120.586 120.400 -0.312 0.000 2.436 299 K HA 0.339 4.659 4.320 -0.000 0.000 0.198 299 K C 0.677 177.215 176.600 -0.103 0.000 1.174 299 K CA 0.876 57.063 56.287 -0.167 0.000 0.951 299 K CB 0.713 33.146 32.500 -0.112 0.000 1.040 299 K HN 0.670 nan 8.250 nan 0.000 0.536 300 E N -0.234 119.906 120.200 -0.100 0.000 2.423 300 E HA 0.525 4.875 4.350 -0.000 0.000 0.280 300 E C -1.511 175.057 176.600 -0.054 0.000 1.030 300 E CA -1.191 55.172 56.400 -0.061 0.000 0.812 300 E CB 1.211 30.886 29.700 -0.042 0.000 1.313 300 E HN -0.050 nan 8.360 nan 0.000 0.456 301 A N 1.340 124.141 122.820 -0.032 0.000 2.450 301 A HA 0.285 4.605 4.320 -0.000 0.000 0.255 301 A C 1.121 178.700 177.584 -0.007 0.000 1.096 301 A CA -0.338 51.688 52.037 -0.019 0.000 0.778 301 A CB 0.548 19.544 19.000 -0.007 0.000 1.031 301 A HN 0.485 nan 8.150 nan 0.000 0.494 302 V N 3.316 123.230 119.914 -0.001 0.000 2.332 302 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 302 V C 2.262 178.374 176.094 0.031 0.000 1.055 302 V CA 2.262 64.569 62.300 0.011 0.000 1.038 302 V CB -0.838 30.998 31.823 0.022 0.000 0.651 302 V HN 0.831 nan 8.190 nan 0.000 0.450 303 L N -0.253 120.998 121.223 0.046 0.000 2.549 303 L HA -0.085 4.255 4.340 -0.000 0.000 0.229 303 L C 1.546 178.456 176.870 0.066 0.000 1.158 303 L CA 0.897 55.783 54.840 0.076 0.000 0.842 303 L CB -0.445 41.672 42.059 0.096 0.000 0.952 303 L HN 0.366 nan 8.230 nan 0.000 0.452 304 D N -0.207 120.216 120.400 0.039 0.000 2.369 304 D HA 0.223 4.863 4.640 -0.000 0.000 0.211 304 D C 0.797 177.109 176.300 0.019 0.000 1.077 304 D CA 0.165 54.183 54.000 0.030 0.000 0.842 304 D CB 0.669 41.479 40.800 0.018 0.000 0.947 304 D HN 0.238 nan 8.370 nan 0.000 0.509 305 I N 1.424 122.004 120.570 0.017 0.000 2.529 305 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 305 I C 0.293 176.412 176.117 0.004 0.000 1.082 305 I CA -0.304 60.998 61.300 0.005 0.000 1.406 305 I CB 1.505 39.504 38.000 -0.002 0.000 1.405 305 I HN -0.365 nan 8.210 nan 0.000 0.548 306 V N 8.385 128.295 119.914 -0.006 0.000 2.368 306 V HA 0.208 4.328 4.120 -0.000 0.000 0.266 306 V C -2.000 174.080 176.094 -0.024 0.000 1.045 306 V CA -1.539 60.751 62.300 -0.016 0.000 0.899 306 V CB 0.580 32.392 31.823 -0.017 0.000 1.006 306 V HN 0.610 nan 8.190 nan 0.000 0.470 307 P HA 0.206 nan 4.420 nan 0.000 0.269 307 P C 0.637 177.912 177.300 -0.042 0.000 1.209 307 P CA 0.132 63.207 63.100 -0.041 0.000 0.776 307 P CB 0.764 32.432 31.700 -0.053 0.000 0.876 308 T N -0.606 113.926 114.554 -0.036 0.000 2.971 308 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 308 T C -0.111 174.570 174.700 -0.032 0.000 1.022 308 T CA 0.540 62.621 62.100 -0.030 0.000 0.980 308 T CB -0.050 68.806 68.868 -0.020 0.000 1.044 308 T HN 0.517 nan 8.240 nan 0.000 0.501 309 D N -0.394 119.983 120.400 -0.039 0.000 2.736 309 D HA 0.288 4.928 4.640 -0.000 0.000 0.223 309 D C 0.966 177.217 176.300 -0.082 0.000 1.231 309 D CA -0.630 53.345 54.000 -0.042 0.000 0.818 309 D CB 1.225 42.019 40.800 -0.010 0.000 1.587 309 D HN 0.085 nan 8.370 nan 0.000 0.463 310 I N -0.261 120.222 120.570 -0.145 0.000 2.756 310 I HA 0.030 4.200 4.170 -0.000 0.000 0.262 310 I C 0.413 176.330 176.117 -0.334 0.000 1.225 310 I CA 0.837 61.988 61.300 -0.249 0.000 1.472 310 I CB -0.089 37.714 38.000 -0.329 0.000 1.094 310 I HN 0.291 nan 8.210 nan 0.000 0.454 311 H N 1.848 120.944 119.070 0.043 0.000 2.469 311 H HA 0.315 4.871 4.556 -0.000 0.000 0.286 311 H C -0.030 175.282 175.328 -0.027 0.000 1.106 311 H CA -0.331 55.743 56.048 0.043 0.000 1.055 311 H CB -0.087 29.726 29.762 0.084 0.000 1.618 311 H HN 0.525 nan 8.280 nan 0.000 0.559 312 Q N 1.788 121.588 119.800 -0.000 0.000 2.311 312 Q HA 0.119 4.459 4.340 -0.000 0.000 0.272 312 Q C -0.193 175.775 176.000 -0.054 0.000 1.012 312 Q CA -0.127 55.663 55.803 -0.021 0.000 0.891 312 Q CB 0.816 29.529 28.738 -0.040 0.000 1.201 312 Q HN 0.356 nan 8.270 nan 0.000 0.391 313 R N 1.575 122.053 120.500 -0.035 0.000 2.607 313 R HA 0.818 5.158 4.340 -0.000 0.000 0.261 313 R C -1.059 175.214 176.300 -0.045 0.000 1.051 313 R CA -0.391 55.677 56.100 -0.053 0.000 1.110 313 R CB 1.526 31.803 30.300 -0.038 0.000 1.158 313 R HN 0.698 nan 8.270 nan 0.000 0.543 314 A N 1.292 124.085 122.820 -0.045 0.000 2.594 314 A HA 0.502 4.822 4.320 -0.000 0.000 0.296 314 A C -2.805 174.774 177.584 -0.008 0.000 1.061 314 A CA -1.484 50.538 52.037 -0.026 0.000 0.689 314 A CB 1.764 20.746 19.000 -0.030 0.000 1.280 314 A HN 0.378 nan 8.150 nan 0.000 0.406 315 P HA 0.632 nan 4.420 nan 0.000 0.274 315 P C -0.739 176.575 177.300 0.023 0.000 1.231 315 P CA -0.106 63.015 63.100 0.035 0.000 0.790 315 P CB 0.852 32.560 31.700 0.013 0.000 0.951 316 I N 2.042 122.646 120.570 0.056 0.000 2.827 316 I HA 0.485 4.654 4.170 -0.000 0.000 0.298 316 I C -1.586 174.554 176.117 0.038 0.000 1.235 316 I CA -0.897 60.435 61.300 0.054 0.000 1.021 316 I CB 1.564 39.631 38.000 0.111 0.000 1.259 316 I HN 0.181 nan 8.210 nan 0.000 0.427 317 I N 7.744 128.326 120.570 0.021 0.000 2.548 317 I HA 0.407 4.576 4.170 -0.000 0.000 0.287 317 I C -1.428 174.724 176.117 0.059 0.000 1.103 317 I CA -0.549 60.753 61.300 0.004 0.000 1.049 317 I CB 1.860 39.818 38.000 -0.070 0.000 1.232 317 I HN 0.333 nan 8.210 nan 0.000 0.429 318 L N 4.311 125.617 121.223 0.138 0.000 2.409 318 L HA 1.165 5.505 4.340 -0.000 0.000 0.255 318 L C -0.063 176.898 176.870 0.151 0.000 1.027 318 L CA -0.383 54.539 54.840 0.137 0.000 0.834 318 L CB 1.567 43.723 42.059 0.163 0.000 1.426 318 L HN 0.740 nan 8.230 nan 0.000 0.411 319 G N -0.701 108.164 108.800 0.107 0.000 2.302 319 G HA2 0.187 4.147 3.960 -0.000 0.000 0.264 319 G HA3 0.187 4.147 3.960 -0.000 0.000 0.264 319 G C -1.194 173.750 174.900 0.073 0.000 1.335 319 G CA -0.416 44.747 45.100 0.106 0.000 0.982 319 G HN 0.815 nan 8.290 nan 0.000 0.473 320 S N 3.130 118.877 115.700 0.078 0.000 2.546 320 S HA 0.313 4.782 4.470 -0.000 0.000 0.290 320 S C -0.619 174.014 174.600 0.056 0.000 1.290 320 S CA 0.123 58.357 58.200 0.056 0.000 1.069 320 S CB 1.553 64.788 63.200 0.058 0.000 0.846 320 S HN 0.549 nan 8.310 nan 0.000 0.495 321 P HA -0.199 nan 4.420 nan 0.000 0.215 321 P C 0.969 178.292 177.300 0.039 0.000 1.157 321 P CA 1.375 64.492 63.100 0.028 0.000 0.874 321 P CB 0.196 31.905 31.700 0.015 0.000 0.790 322 E N -0.536 119.694 120.200 0.050 0.000 2.153 322 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 322 E C 1.840 178.498 176.600 0.097 0.000 0.988 322 E CA 0.935 57.374 56.400 0.065 0.000 0.811 322 E CB -0.289 29.450 29.700 0.066 0.000 0.746 322 E HN 0.329 nan 8.360 nan 0.000 0.466 323 D N 0.058 120.535 120.400 0.129 0.000 2.123 323 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 323 D C 2.112 178.460 176.300 0.080 0.000 0.976 323 D CA 0.727 54.841 54.000 0.190 0.000 0.831 323 D CB 0.048 41.017 40.800 0.281 0.000 0.974 323 D HN 0.031 nan 8.370 nan 0.000 0.469 324 V N 1.756 121.694 119.914 0.040 0.000 2.343 324 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 324 V C 2.803 178.874 176.094 -0.039 0.000 1.051 324 V CA 2.207 64.491 62.300 -0.028 0.000 1.036 324 V CB -0.983 30.837 31.823 -0.005 0.000 0.654 324 V HN 0.350 nan 8.190 nan 0.000 0.451 325 T N -1.518 113.036 114.554 0.000 0.000 2.821 325 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 325 T C 1.751 176.459 174.700 0.014 0.000 1.046 325 T CA 1.661 63.765 62.100 0.006 0.000 1.139 325 T CB -0.380 68.499 68.868 0.018 0.000 0.871 325 T HN 0.612 nan 8.240 nan 0.000 0.454 326 E N 0.443 120.664 120.200 0.034 0.000 2.118 326 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 326 E C 2.092 178.705 176.600 0.021 0.000 0.992 326 E CA 1.017 57.458 56.400 0.069 0.000 0.804 326 E CB -0.202 29.593 29.700 0.160 0.000 0.741 326 E HN 0.435 nan 8.360 nan 0.000 0.458 327 L N 0.836 121.972 121.223 -0.146 0.000 2.044 327 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 327 L C 2.142 179.027 176.870 0.026 0.000 1.075 327 L CA 1.429 56.109 54.840 -0.266 0.000 0.747 327 L CB -0.511 41.196 42.059 -0.587 0.000 0.903 327 L HN 0.225 nan 8.230 nan 0.000 0.435 328 L N -0.490 120.747 121.223 0.024 0.000 2.081 328 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 328 L C 2.535 179.469 176.870 0.107 0.000 1.080 328 L CA 1.574 56.456 54.840 0.070 0.000 0.754 328 L CB -0.556 41.501 42.059 -0.003 0.000 0.893 328 L HN 0.401 nan 8.230 nan 0.000 0.433 329 E N 0.127 120.369 120.200 0.070 0.000 2.077 329 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 329 E C 2.272 178.926 176.600 0.090 0.000 0.989 329 E CA 1.201 57.642 56.400 0.068 0.000 0.800 329 E CB -0.100 29.630 29.700 0.050 0.000 0.746 329 E HN 0.515 nan 8.360 nan 0.000 0.452 330 I N 0.203 120.829 120.570 0.093 0.000 2.286 330 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 330 I C 2.049 178.251 176.117 0.143 0.000 1.115 330 I CA 1.075 62.438 61.300 0.105 0.000 1.392 330 I CB -0.259 37.771 38.000 0.051 0.000 1.065 330 I HN 0.103 nan 8.210 nan 0.000 0.418 331 Y N 1.341 121.672 120.300 0.051 0.000 2.145 331 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 331 Y C 2.807 178.754 175.900 0.078 0.000 1.145 331 Y CA 1.728 59.853 58.100 0.042 0.000 1.148 331 Y CB -0.415 38.032 38.460 -0.022 0.000 0.981 331 Y HN 0.165 nan 8.280 nan 0.000 0.507 332 Q N 0.023 119.949 119.800 0.210 0.000 2.135 332 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 332 Q C 2.284 178.333 176.000 0.082 0.000 0.981 332 Q CA 1.785 57.660 55.803 0.121 0.000 0.856 332 Q CB -0.251 28.533 28.738 0.076 0.000 0.902 332 Q HN 0.421 nan 8.270 nan 0.000 0.425 333 K N 0.613 121.053 120.400 0.067 0.000 2.063 333 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 333 K C 0.716 177.245 176.600 -0.117 0.000 1.048 333 K CA 1.555 57.814 56.287 -0.046 0.000 0.928 333 K CB -0.050 32.389 32.500 -0.101 0.000 0.713 333 K HN 0.330 nan 8.250 nan 0.000 0.442 334 H N 0.036 119.096 119.070 -0.017 0.000 2.567 334 H HA 0.292 4.848 4.556 -0.000 0.000 0.294 334 H C 0.231 175.564 175.328 0.008 0.000 1.050 334 H CA 0.053 56.088 56.048 -0.022 0.000 1.168 334 H CB 0.301 30.023 29.762 -0.067 0.000 1.422 334 H HN 0.303 nan 8.280 nan 0.000 0.562 335 A N 0.000 122.882 122.820 0.103 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.088 52.037 0.085 0.000 0.836 335 A CB 0.000 19.042 19.000 0.070 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486