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_B 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 0.000 175.532 175.510 0.036 0.000 1.280 9 N CA 0.000 53.066 53.050 0.027 0.000 0.885 9 N CB 0.000 38.504 38.487 0.028 0.000 1.341 10 I N 0.503 121.096 120.570 0.037 0.000 2.742 10 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 10 I C -0.812 175.348 176.117 0.071 0.000 1.186 10 I CA 0.275 61.604 61.300 0.048 0.000 1.417 10 I CB -0.187 37.839 38.000 0.042 0.000 1.377 10 I HN 0.321 nan 8.210 nan 0.000 0.556 11 V N 7.362 127.331 119.914 0.092 0.000 2.407 11 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 11 V C 0.232 176.440 176.094 0.191 0.000 1.018 11 V CA -0.575 61.812 62.300 0.144 0.000 0.842 11 V CB 1.456 33.377 31.823 0.163 0.000 0.996 11 V HN 0.848 nan 8.190 nan 0.000 0.426 12 T N 1.949 116.616 114.554 0.187 0.000 2.918 12 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 12 T C 0.948 175.770 174.700 0.203 0.000 1.001 12 T CA -0.535 61.680 62.100 0.191 0.000 1.041 12 T CB 1.666 70.607 68.868 0.122 0.000 1.028 12 T HN 0.319 nan 8.240 nan 0.000 0.511 13 L N 1.577 122.852 121.223 0.087 0.000 2.083 13 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 13 L C 2.560 179.404 176.870 -0.043 0.000 1.083 13 L CA 2.093 56.790 54.840 -0.239 0.000 0.752 13 L CB -1.494 40.236 42.059 -0.549 0.000 0.899 13 L HN 0.959 nan 8.230 nan 0.000 0.433 14 T N -0.287 114.274 114.554 0.011 0.000 2.684 14 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 14 T C 1.985 176.716 174.700 0.051 0.000 1.036 14 T CA 1.859 63.970 62.100 0.018 0.000 1.148 14 T CB -0.301 68.581 68.868 0.023 0.000 0.863 14 T HN 0.399 nan 8.240 nan 0.000 0.436 15 R N -0.159 120.396 120.500 0.092 0.000 2.066 15 R HA -0.058 4.281 4.340 -0.000 0.000 0.232 15 R C 2.300 178.683 176.300 0.137 0.000 1.131 15 R CA 1.332 57.492 56.100 0.100 0.000 0.955 15 R CB -0.524 29.842 30.300 0.111 0.000 0.851 15 R HN 0.423 nan 8.270 nan 0.000 0.432 16 F N 0.999 120.980 119.950 0.051 0.000 2.069 16 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 16 F C 1.984 177.798 175.800 0.025 0.000 1.113 16 F CA 1.699 59.746 58.000 0.078 0.000 1.214 16 F CB -0.455 38.667 39.000 0.203 0.000 0.978 16 F HN -0.174 nan 8.300 nan 0.000 0.474 17 V N 0.564 120.571 119.914 0.156 0.000 2.287 17 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 17 V C 2.409 178.451 176.094 -0.087 0.000 1.053 17 V CA 2.298 64.596 62.300 -0.004 0.000 1.027 17 V CB -0.638 31.187 31.823 0.004 0.000 0.646 17 V HN 0.535 nan 8.190 nan 0.000 0.447 18 M N 0.026 119.598 119.600 -0.046 0.000 2.117 18 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 18 M C 2.053 178.310 176.300 -0.071 0.000 1.065 18 M CA 2.070 57.342 55.300 -0.048 0.000 1.114 18 M CB -0.587 32.001 32.600 -0.021 0.000 1.361 18 M HN 0.417 nan 8.290 nan 0.000 0.408 19 E N -0.866 119.279 120.200 -0.091 0.000 2.051 19 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 19 E C 1.936 178.442 176.600 -0.157 0.000 0.991 19 E CA 1.275 57.611 56.400 -0.107 0.000 0.799 19 E CB -0.023 29.616 29.700 -0.103 0.000 0.748 19 E HN 0.550 nan 8.360 nan 0.000 0.449 20 Q N -0.483 119.158 119.800 -0.265 0.000 2.170 20 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 20 Q C 2.143 178.060 176.000 -0.138 0.000 0.976 20 Q CA 1.338 56.987 55.803 -0.256 0.000 0.858 20 Q CB -0.464 28.039 28.738 -0.391 0.000 0.907 20 Q HN 0.404 nan 8.270 nan 0.000 0.433 21 G N 0.719 109.452 108.800 -0.111 0.000 2.443 21 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 21 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 21 G C 1.606 176.478 174.900 -0.046 0.000 1.131 21 G CA 0.098 45.159 45.100 -0.064 0.000 0.775 21 G HN 0.205 nan 8.290 nan 0.000 0.547 22 R N 0.365 120.833 120.500 -0.053 0.000 2.062 22 R HA 0.054 4.394 4.340 -0.000 0.000 0.226 22 R C 2.578 178.858 176.300 -0.034 0.000 1.125 22 R CA 1.031 57.109 56.100 -0.037 0.000 0.966 22 R CB -0.274 30.005 30.300 -0.035 0.000 0.861 22 R HN 0.279 nan 8.270 nan 0.000 0.433 23 K N 0.767 121.139 120.400 -0.047 0.000 2.063 23 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 23 K C 2.078 178.662 176.600 -0.027 0.000 1.048 23 K CA 1.520 57.784 56.287 -0.038 0.000 0.928 23 K CB -0.175 32.294 32.500 -0.052 0.000 0.713 23 K HN 0.115 nan 8.250 nan 0.000 0.442 24 A N 0.886 123.688 122.820 -0.030 0.000 2.121 24 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 24 A C 0.883 178.466 177.584 -0.002 0.000 1.154 24 A CA 0.804 52.833 52.037 -0.013 0.000 0.679 24 A CB -0.403 18.589 19.000 -0.013 0.000 0.795 24 A HN 0.409 nan 8.150 nan 0.000 0.458 25 R N -1.657 118.839 120.500 -0.007 0.000 3.423 25 R HA -0.149 4.190 4.340 -0.000 0.000 0.271 25 R C 0.465 176.770 176.300 0.009 0.000 1.093 25 R CA 0.215 56.315 56.100 0.000 0.000 0.730 25 R CB -1.920 28.381 30.300 0.002 0.000 1.190 25 R HN 0.710 nan 8.270 nan 0.000 0.437 26 G N -0.844 107.962 108.800 0.010 0.000 2.504 26 G HA2 0.275 4.235 3.960 -0.000 0.000 0.288 26 G HA3 0.275 4.235 3.960 -0.000 0.000 0.288 26 G C 1.010 175.924 174.900 0.024 0.000 1.182 26 G CA 0.071 45.187 45.100 0.027 0.000 0.894 26 G HN 0.332 nan 8.290 nan 0.000 0.521 27 T N -2.482 112.095 114.554 0.038 0.000 3.215 27 T HA 0.293 4.643 4.350 -0.000 0.000 0.254 27 T C 1.801 176.518 174.700 0.030 0.000 1.149 27 T CA 0.907 63.026 62.100 0.032 0.000 1.042 27 T CB -0.177 68.715 68.868 0.039 0.000 0.966 27 T HN 2.060 nan 8.240 nan 0.000 0.534 28 G N 1.223 110.039 108.800 0.027 0.000 2.179 28 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 28 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 28 G C 0.547 175.464 174.900 0.029 0.000 0.977 28 G CA 0.565 45.674 45.100 0.014 0.000 0.641 28 G HN 0.612 nan 8.290 nan 0.000 0.533 29 E N -0.601 119.641 120.200 0.070 0.000 2.076 29 E HA 0.141 4.491 4.350 -0.000 0.000 0.190 29 E C 2.419 179.068 176.600 0.081 0.000 0.979 29 E CA 1.014 57.481 56.400 0.111 0.000 0.807 29 E CB -0.138 29.673 29.700 0.185 0.000 0.761 29 E HN 0.609 nan 8.360 nan 0.000 0.454 30 M N 0.090 119.713 119.600 0.039 0.000 2.254 30 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 30 M C 1.855 178.065 176.300 -0.150 0.000 1.066 30 M CA 1.284 56.470 55.300 -0.190 0.000 1.123 30 M CB 0.121 32.548 32.600 -0.288 0.000 1.388 30 M HN 0.073 nan 8.290 nan 0.000 0.425 31 T N 0.450 114.957 114.554 -0.078 0.000 2.746 31 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 31 T C 1.771 176.427 174.700 -0.073 0.000 1.039 31 T CA 1.145 63.201 62.100 -0.073 0.000 1.142 31 T CB -0.180 68.659 68.868 -0.048 0.000 0.866 31 T HN 0.444 nan 8.240 nan 0.000 0.444 32 Q N 0.276 120.048 119.800 -0.047 0.000 2.124 32 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 32 Q C 2.405 178.369 176.000 -0.059 0.000 0.977 32 Q CA 1.003 56.785 55.803 -0.034 0.000 0.850 32 Q CB -0.563 28.179 28.738 0.007 0.000 0.901 32 Q HN 0.386 nan 8.270 nan 0.000 0.429 33 L N 0.472 121.642 121.223 -0.087 0.000 2.027 33 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 33 L C 2.154 178.910 176.870 -0.191 0.000 1.074 33 L CA 1.485 56.245 54.840 -0.134 0.000 0.745 33 L CB -0.662 41.280 42.059 -0.195 0.000 0.898 33 L HN 0.144 nan 8.230 nan 0.000 0.433 34 L N -0.610 120.494 121.223 -0.200 0.000 2.131 34 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 34 L C 2.092 178.840 176.870 -0.202 0.000 1.092 34 L CA 1.665 56.370 54.840 -0.225 0.000 0.759 34 L CB -0.640 41.310 42.059 -0.181 0.000 0.903 34 L HN 0.440 nan 8.230 nan 0.000 0.435 35 N N -1.161 117.454 118.700 -0.141 0.000 2.331 35 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 35 N C 1.893 177.340 175.510 -0.105 0.000 1.019 35 N CA 0.817 53.802 53.050 -0.109 0.000 0.881 35 N CB 0.152 38.597 38.487 -0.069 0.000 0.972 35 N HN 0.129 nan 8.380 nan 0.000 0.435 36 S N 0.655 116.286 115.700 -0.115 0.000 2.387 36 S HA -0.014 4.456 4.470 -0.000 0.000 0.226 36 S C 1.727 176.234 174.600 -0.155 0.000 1.026 36 S CA 0.402 58.538 58.200 -0.107 0.000 0.972 36 S CB -0.088 63.057 63.200 -0.092 0.000 0.814 36 S HN 0.190 nan 8.310 nan 0.000 0.477 37 L N 1.516 122.599 121.223 -0.233 0.000 1.994 37 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 37 L C 2.616 179.338 176.870 -0.246 0.000 1.071 37 L CA 1.657 56.299 54.840 -0.330 0.000 0.745 37 L CB -1.128 40.607 42.059 -0.540 0.000 0.892 37 L HN 0.496 nan 8.230 nan 0.000 0.431 38 C N -0.984 118.180 119.300 -0.226 0.000 2.385 38 C HA -0.253 4.207 4.460 -0.000 0.000 0.275 38 C C 2.747 177.749 174.990 0.020 0.000 1.207 38 C CA 1.949 60.888 59.018 -0.131 0.000 1.760 38 C CB -1.171 26.493 27.740 -0.126 0.000 2.051 38 C HN 0.659 nan 8.230 nan 0.000 0.467 39 T N 0.780 115.323 114.554 -0.018 0.000 2.788 39 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 39 T C 2.128 176.827 174.700 -0.001 0.000 1.044 39 T CA 1.779 63.881 62.100 0.003 0.000 1.139 39 T CB -0.543 68.312 68.868 -0.022 0.000 0.867 39 T HN 0.761 nan 8.240 nan 0.000 0.454 40 A N 0.742 123.538 122.820 -0.041 0.000 1.930 40 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 40 A C 2.546 180.138 177.584 0.014 0.000 1.175 40 A CA 1.093 53.103 52.037 -0.045 0.000 0.627 40 A CB -0.845 18.088 19.000 -0.112 0.000 0.815 40 A HN 0.362 nan 8.150 nan 0.000 0.443 41 V N 0.033 119.985 119.914 0.064 0.000 2.427 41 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 41 V C 2.393 178.627 176.094 0.233 0.000 1.051 41 V CA 2.196 64.619 62.300 0.204 0.000 1.048 41 V CB -0.534 31.422 31.823 0.222 0.000 0.666 41 V HN 0.532 nan 8.190 nan 0.000 0.456 42 K N 0.041 120.553 120.400 0.186 0.000 2.148 42 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 42 K C 2.259 178.868 176.600 0.015 0.000 1.050 42 K CA 1.252 57.595 56.287 0.093 0.000 0.942 42 K CB -0.278 32.251 32.500 0.049 0.000 0.724 42 K HN 0.474 nan 8.250 nan 0.000 0.446 43 A N 1.371 124.195 122.820 0.007 0.000 1.898 43 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 43 A C 2.065 179.610 177.584 -0.066 0.000 1.181 43 A CA 1.154 53.173 52.037 -0.029 0.000 0.620 43 A CB -0.448 18.537 19.000 -0.026 0.000 0.819 43 A HN 0.145 nan 8.150 nan 0.000 0.442 44 I N -0.948 119.576 120.570 -0.077 0.000 2.315 44 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 44 I C 2.771 178.652 176.117 -0.393 0.000 1.117 44 I CA 1.241 62.429 61.300 -0.187 0.000 1.404 44 I CB -0.220 37.701 38.000 -0.130 0.000 1.071 44 I HN 0.349 nan 8.210 nan 0.000 0.419 45 S N 0.237 115.728 115.700 -0.349 0.000 2.353 45 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 45 S C 2.133 176.613 174.600 -0.200 0.000 1.035 45 S CA 2.339 60.328 58.200 -0.351 0.000 1.025 45 S CB -0.309 62.887 63.200 -0.007 0.000 0.902 45 S HN 0.422 nan 8.310 nan 0.000 0.440 46 T N 1.927 116.409 114.554 -0.120 0.000 2.720 46 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 46 T C 1.986 176.635 174.700 -0.085 0.000 1.037 46 T CA 1.421 63.472 62.100 -0.082 0.000 1.144 46 T CB -0.630 68.203 68.868 -0.059 0.000 0.864 46 T HN 0.515 nan 8.240 nan 0.000 0.444 47 A N 0.728 123.484 122.820 -0.106 0.000 1.898 47 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 47 A C 2.574 180.101 177.584 -0.096 0.000 1.181 47 A CA 1.177 53.163 52.037 -0.086 0.000 0.620 47 A CB -0.911 18.039 19.000 -0.084 0.000 0.819 47 A HN 0.357 nan 8.150 nan 0.000 0.442 48 V N -0.206 119.606 119.914 -0.169 0.000 2.407 48 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 48 V C 2.465 178.513 176.094 -0.076 0.000 1.055 48 V CA 2.176 64.383 62.300 -0.153 0.000 1.049 48 V CB -0.748 30.885 31.823 -0.317 0.000 0.662 48 V HN 0.459 nan 8.190 nan 0.000 0.455 49 R N 0.060 120.516 120.500 -0.072 0.000 2.339 49 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 49 R C 0.683 176.972 176.300 -0.018 0.000 1.018 49 R CA 0.112 56.193 56.100 -0.031 0.000 1.036 49 R CB -0.179 30.105 30.300 -0.027 0.000 0.899 49 R HN 0.248 nan 8.270 nan 0.000 0.473 50 K N -1.751 118.639 120.400 -0.016 0.000 3.192 50 K HA -0.176 4.144 4.320 -0.000 0.000 0.278 50 K C -0.575 176.036 176.600 0.017 0.000 1.164 50 K CA 0.957 57.248 56.287 0.007 0.000 0.816 50 K CB -2.537 29.971 32.500 0.014 0.000 1.256 50 K HN 0.329 nan 8.250 nan 0.000 0.497 51 A N 0.027 122.850 122.820 0.006 0.000 2.440 51 A HA 0.512 4.832 4.320 -0.000 0.000 0.251 51 A C 1.572 179.182 177.584 0.043 0.000 1.089 51 A CA 1.030 53.078 52.037 0.017 0.000 0.779 51 A CB 0.234 19.233 19.000 -0.002 0.000 1.022 51 A HN 1.198 nan 8.150 nan 0.000 0.492 52 G N 1.498 110.350 108.800 0.086 0.000 2.162 52 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 52 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 52 G C 0.802 175.832 174.900 0.217 0.000 0.976 52 G CA 0.424 45.626 45.100 0.170 0.000 0.655 52 G HN 1.101 nan 8.290 nan 0.000 0.533 53 I N 0.451 121.110 120.570 0.149 0.000 2.756 53 I HA 0.075 4.245 4.170 -0.000 0.000 0.262 53 I C 2.662 178.923 176.117 0.240 0.000 1.225 53 I CA 1.577 62.987 61.300 0.185 0.000 1.472 53 I CB -0.199 37.894 38.000 0.154 0.000 1.094 53 I HN 0.360 nan 8.210 nan 0.000 0.454 54 A N -0.177 122.726 122.820 0.138 0.000 2.070 54 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 54 A C 1.757 179.311 177.584 -0.049 0.000 1.159 54 A CA 1.596 53.653 52.037 0.033 0.000 0.656 54 A CB -0.905 18.040 19.000 -0.092 0.000 0.800 54 A HN 0.587 nan 8.150 nan 0.000 0.453 55 H N -0.426 118.692 119.070 0.080 0.000 2.470 55 H HA 0.133 4.689 4.556 -0.000 0.000 0.289 55 H C 1.755 177.089 175.328 0.010 0.000 1.033 55 H CA 1.272 57.344 56.048 0.040 0.000 1.331 55 H CB -0.061 29.713 29.762 0.019 0.000 1.414 55 H HN 0.410 nan 8.280 nan 0.000 0.545 56 L N -0.846 120.434 121.223 0.096 0.000 2.179 56 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 56 L C 0.759 177.453 176.870 -0.292 0.000 1.096 56 L CA 0.834 55.614 54.840 -0.100 0.000 0.779 56 L CB -0.246 41.719 42.059 -0.157 0.000 0.922 56 L HN 0.302 nan 8.230 nan 0.000 0.443 57 Y N 0.757 121.053 120.300 -0.006 0.000 2.547 57 Y HA 0.255 4.805 4.550 -0.000 0.000 0.325 57 Y C 1.559 177.439 175.900 -0.033 0.000 1.165 57 Y CA 0.083 58.171 58.100 -0.020 0.000 1.300 57 Y CB -0.502 37.944 38.460 -0.024 0.000 1.126 57 Y HN 0.260 nan 8.280 nan 0.000 0.513 58 G N 0.937 109.738 108.800 0.002 0.000 2.273 58 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.280 58 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.280 58 G C 1.079 175.970 174.900 -0.016 0.000 1.047 58 G CA 0.628 45.725 45.100 -0.005 0.000 0.869 58 G HN 0.660 nan 8.290 nan 0.000 0.502 59 I N -0.153 120.380 120.570 -0.062 0.000 2.916 59 I HA 0.320 4.490 4.170 -0.000 0.000 0.267 59 I C 1.538 177.612 176.117 -0.072 0.000 1.263 59 I CA 1.443 62.683 61.300 -0.099 0.000 1.471 59 I CB -0.178 37.690 38.000 -0.220 0.000 1.089 59 I HN 1.798 nan 8.210 nan 0.000 0.468 60 A N -0.310 122.484 122.820 -0.043 0.000 2.454 60 A HA 0.259 4.579 4.320 -0.000 0.000 0.685 60 A C 0.157 177.762 177.584 0.034 0.000 0.152 60 A CA 0.138 52.176 52.037 0.002 0.000 0.038 60 A CB -1.783 17.218 19.000 0.000 0.000 3.970 60 A HN 1.083 nan 8.150 nan 0.000 0.548 73 L N 3.556 124.786 121.223 0.010 0.000 2.187 73 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 73 L C 1.481 178.359 176.870 0.015 0.000 1.100 73 L CA 2.534 57.377 54.840 0.006 0.000 0.765 73 L CB -0.332 41.730 42.059 0.005 0.000 0.904 73 L HN 0.312 nan 8.230 nan 0.000 0.437 74 D N -2.132 118.283 120.400 0.024 0.000 2.240 74 D HA -0.088 4.552 4.640 -0.000 0.000 0.206 74 D C 1.916 178.237 176.300 0.035 0.000 0.963 74 D CA 1.062 55.084 54.000 0.036 0.000 0.863 74 D CB -0.356 40.466 40.800 0.037 0.000 0.973 74 D HN 0.299 nan 8.370 nan 0.000 0.501 75 V N 1.298 121.226 119.914 0.024 0.000 2.379 75 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 75 V C 2.572 178.679 176.094 0.022 0.000 1.044 75 V CA 0.884 63.197 62.300 0.022 0.000 1.036 75 V CB -0.590 31.241 31.823 0.013 0.000 0.664 75 V HN 0.116 nan 8.190 nan 0.000 0.453 76 L N 0.635 121.866 121.223 0.013 0.000 2.046 76 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 76 L C 2.441 179.316 176.870 0.009 0.000 1.077 76 L CA 2.169 57.012 54.840 0.005 0.000 0.747 76 L CB -0.942 41.113 42.059 -0.006 0.000 0.896 76 L HN 0.261 nan 8.230 nan 0.000 0.432 77 S N 0.026 115.736 115.700 0.018 0.000 2.383 77 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 77 S C 1.828 176.460 174.600 0.054 0.000 1.030 77 S CA 1.498 59.716 58.200 0.030 0.000 1.002 77 S CB -0.666 62.566 63.200 0.054 0.000 0.829 77 S HN 0.633 nan 8.310 nan 0.000 0.467 78 N N 1.532 120.278 118.700 0.077 0.000 2.120 78 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 78 N C 1.174 176.734 175.510 0.083 0.000 1.024 78 N CA 1.492 54.617 53.050 0.124 0.000 0.852 78 N CB -0.257 38.291 38.487 0.101 0.000 1.003 78 N HN 0.233 nan 8.380 nan 0.000 0.424 79 D N 0.084 120.509 120.400 0.042 0.000 2.117 79 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 79 D C 2.059 178.357 176.300 -0.002 0.000 0.987 79 D CA 0.628 54.640 54.000 0.021 0.000 0.829 79 D CB -0.304 40.502 40.800 0.010 0.000 0.961 79 D HN 0.312 nan 8.370 nan 0.000 0.460 80 L N 0.529 121.744 121.223 -0.013 0.000 1.994 80 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 80 L C 2.644 179.470 176.870 -0.073 0.000 1.071 80 L CA 0.815 55.634 54.840 -0.036 0.000 0.745 80 L CB -0.444 41.595 42.059 -0.034 0.000 0.892 80 L HN -0.069 nan 8.230 nan 0.000 0.431 81 V N 0.239 120.090 119.914 -0.104 0.000 2.233 81 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 81 V C 2.308 178.260 176.094 -0.237 0.000 1.050 81 V CA 2.168 64.315 62.300 -0.255 0.000 1.010 81 V CB -0.424 31.126 31.823 -0.456 0.000 0.637 81 V HN 0.319 nan 8.190 nan 0.000 0.444 82 I N 0.305 120.814 120.570 -0.102 0.000 2.163 82 I HA -0.263 3.906 4.170 -0.000 0.000 0.243 82 I C 2.464 178.560 176.117 -0.035 0.000 1.085 82 I CA 1.677 62.968 61.300 -0.013 0.000 1.347 82 I CB -0.591 37.458 38.000 0.082 0.000 1.044 82 I HN 0.381 nan 8.210 nan 0.000 0.408 83 N N 0.570 119.251 118.700 -0.033 0.000 2.106 83 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 83 N C 1.914 177.402 175.510 -0.036 0.000 1.029 83 N CA 1.254 54.288 53.050 -0.028 0.000 0.848 83 N CB -0.305 38.172 38.487 -0.018 0.000 1.007 83 N HN 0.167 nan 8.380 nan 0.000 0.423 84 V N 1.752 121.631 119.914 -0.057 0.000 2.515 84 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 84 V C 2.385 178.439 176.094 -0.066 0.000 1.058 84 V CA 0.927 63.193 62.300 -0.057 0.000 1.064 84 V CB -0.361 31.417 31.823 -0.075 0.000 0.675 84 V HN 0.231 nan 8.190 nan 0.000 0.461 85 L N -0.607 120.555 121.223 -0.101 0.000 2.072 85 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 85 L C 2.601 179.441 176.870 -0.051 0.000 1.079 85 L CA 1.560 56.342 54.840 -0.097 0.000 0.752 85 L CB -0.547 41.425 42.059 -0.146 0.000 0.906 85 L HN 0.260 nan 8.230 nan 0.000 0.436 86 K N 0.102 120.469 120.400 -0.054 0.000 2.057 86 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 86 K C 2.222 178.765 176.600 -0.096 0.000 1.049 86 K CA 1.727 57.962 56.287 -0.086 0.000 0.931 86 K CB -0.201 32.248 32.500 -0.085 0.000 0.714 86 K HN 0.312 nan 8.250 nan 0.000 0.440 87 S N 0.698 116.397 115.700 -0.001 0.000 2.500 87 S HA -0.109 4.361 4.470 -0.000 0.000 0.239 87 S C 1.829 176.603 174.600 0.290 0.000 0.989 87 S CA 1.414 59.698 58.200 0.140 0.000 0.951 87 S CB -0.317 62.947 63.200 0.106 0.000 0.759 87 S HN 0.297 nan 8.310 nan 0.000 0.523 88 S N 0.145 115.942 115.700 0.163 0.000 2.522 88 S HA 0.137 4.607 4.470 -0.000 0.000 0.227 88 S C 0.600 175.398 174.600 0.330 0.000 0.986 88 S CA 0.033 58.343 58.200 0.183 0.000 0.929 88 S CB -1.138 62.097 63.200 0.058 0.000 0.769 88 S HN 0.504 nan 8.310 nan 0.000 0.529 89 F N 0.133 120.086 119.950 0.005 0.000 3.093 89 F HA -0.254 4.272 4.527 -0.000 0.000 0.287 89 F C 1.171 176.992 175.800 0.035 0.000 0.882 89 F CA 0.303 58.313 58.000 0.016 0.000 1.063 89 F CB -1.699 37.307 39.000 0.010 0.000 1.097 89 F HN 0.447 nan 8.300 nan 0.000 0.604 90 A N -1.371 121.539 122.820 0.149 0.000 2.551 90 A HA 0.501 4.821 4.320 -0.000 0.000 0.252 90 A C 0.893 178.585 177.584 0.181 0.000 1.199 90 A CA 0.695 52.838 52.037 0.176 0.000 0.972 90 A CB 0.266 19.371 19.000 0.175 0.000 1.153 90 A HN 0.414 nan 8.150 nan 0.000 0.559 91 T N -4.021 110.590 114.554 0.094 0.000 2.930 91 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 91 T C 0.556 175.279 174.700 0.038 0.000 1.052 91 T CA -0.012 62.145 62.100 0.094 0.000 1.017 91 T CB 1.469 70.385 68.868 0.080 0.000 1.137 91 T HN 0.720 nan 8.240 nan 0.000 0.511 92 C N -0.053 119.274 119.300 0.045 0.000 3.836 92 C HA 0.665 5.125 4.460 -0.000 0.000 0.470 92 C C -0.178 174.828 174.990 0.027 0.000 1.496 92 C CA -0.374 58.653 59.018 0.015 0.000 2.135 92 C CB -0.656 27.084 27.740 0.000 0.000 3.162 92 C HN 0.688 nan 8.230 nan 0.000 0.666 93 V N 2.054 122.002 119.914 0.057 0.000 2.808 93 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 93 V C -0.933 175.226 176.094 0.109 0.000 1.099 93 V CA -0.234 62.105 62.300 0.065 0.000 0.920 93 V CB 1.919 33.775 31.823 0.054 0.000 1.014 93 V HN 0.377 nan 8.190 nan 0.000 0.425 94 L N 4.274 125.561 121.223 0.108 0.000 2.386 94 L HA 0.759 5.099 4.340 -0.000 0.000 0.271 94 L C -1.085 175.815 176.870 0.050 0.000 0.993 94 L CA -0.882 54.058 54.840 0.167 0.000 0.819 94 L CB 2.388 44.594 42.059 0.246 0.000 1.294 94 L HN 0.373 nan 8.230 nan 0.000 0.414 95 V N 1.563 121.449 119.914 -0.047 0.000 2.443 95 V HA 0.465 4.585 4.120 -0.000 0.000 0.293 95 V C -0.157 175.564 176.094 -0.621 0.000 1.021 95 V CA -0.335 61.853 62.300 -0.186 0.000 0.848 95 V CB 1.965 33.760 31.823 -0.047 0.000 0.998 95 V HN 0.803 nan 8.190 nan 0.000 0.424 96 T N 2.785 116.948 114.554 -0.651 0.000 2.918 96 T HA 0.284 4.634 4.350 -0.000 0.000 0.286 96 T C 0.982 175.277 174.700 -0.674 0.000 1.026 96 T CA -0.458 61.071 62.100 -0.952 0.000 1.031 96 T CB 2.401 70.925 68.868 -0.572 0.000 1.046 96 T HN 0.754 nan 8.240 nan 0.000 0.479 97 E N 0.743 120.425 120.200 -0.863 0.000 2.268 97 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 97 E C 1.056 177.515 176.600 -0.236 0.000 0.995 97 E CA 0.868 56.875 56.400 -0.656 0.000 0.836 97 E CB 0.272 29.669 29.700 -0.505 0.000 0.763 97 E HN 0.498 nan 8.360 nan 0.000 0.491 98 E N 0.675 120.755 120.200 -0.201 0.000 2.478 98 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 98 E C -0.257 176.292 176.600 -0.086 0.000 1.045 98 E CA 0.380 56.718 56.400 -0.103 0.000 0.868 98 E CB 0.243 29.913 29.700 -0.050 0.000 0.885 98 E HN 0.194 nan 8.360 nan 0.000 0.505 99 D N 1.015 121.363 120.400 -0.086 0.000 2.308 99 D HA 0.069 4.709 4.640 -0.000 0.000 0.242 99 D C 0.831 177.135 176.300 0.008 0.000 1.059 99 D CA -0.256 53.724 54.000 -0.034 0.000 0.830 99 D CB 2.231 43.021 40.800 -0.018 0.000 1.161 99 D HN -0.133 nan 8.370 nan 0.000 0.494 100 K N 2.066 122.443 120.400 -0.038 0.000 2.147 100 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 100 K C -0.138 176.554 176.600 0.154 0.000 1.049 100 K CA 0.898 57.158 56.287 -0.045 0.000 0.936 100 K CB 0.243 32.710 32.500 -0.054 0.000 0.722 100 K HN 0.331 nan 8.250 nan 0.000 0.446 101 N N -0.669 118.096 118.700 0.109 0.000 2.335 101 N HA 0.312 5.052 4.740 -0.000 0.000 0.304 101 N C -1.505 174.048 175.510 0.072 0.000 1.135 101 N CA -0.615 52.492 53.050 0.094 0.000 0.817 101 N CB 1.834 40.350 38.487 0.048 0.000 1.294 101 N HN 0.117 nan 8.380 nan 0.000 0.497 102 A N 1.317 124.164 122.820 0.045 0.000 2.450 102 A HA 0.302 4.622 4.320 -0.000 0.000 0.255 102 A C -0.055 177.544 177.584 0.024 0.000 1.096 102 A CA -0.172 51.877 52.037 0.020 0.000 0.778 102 A CB -0.351 18.654 19.000 0.008 0.000 1.031 102 A HN 0.649 nan 8.150 nan 0.000 0.494 103 I N 3.901 124.488 120.570 0.028 0.000 2.337 103 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 103 I C -0.316 175.819 176.117 0.030 0.000 1.046 103 I CA -0.287 61.033 61.300 0.032 0.000 1.324 103 I CB 0.611 38.639 38.000 0.048 0.000 1.409 103 I HN 0.405 nan 8.210 nan 0.000 0.494 104 I N 7.624 128.204 120.570 0.016 0.000 2.325 104 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 104 I C 0.411 176.526 176.117 -0.003 0.000 1.019 104 I CA -0.450 60.855 61.300 0.008 0.000 1.302 104 I CB 1.053 39.054 38.000 0.002 0.000 1.401 104 I HN 0.154 nan 8.210 nan 0.000 0.485 105 V N 6.537 126.445 119.914 -0.010 0.000 2.775 105 V HA 0.034 4.154 4.120 -0.000 0.000 0.299 105 V C 0.623 176.686 176.094 -0.051 0.000 1.062 105 V CA -0.684 61.594 62.300 -0.038 0.000 1.063 105 V CB 0.536 32.327 31.823 -0.054 0.000 0.994 105 V HN 0.678 nan 8.190 nan 0.000 0.483 106 E N 5.510 125.668 120.200 -0.070 0.000 2.442 106 E HA 0.051 4.401 4.350 -0.000 0.000 0.262 106 E C -1.784 174.773 176.600 -0.072 0.000 1.004 106 E CA -0.852 55.509 56.400 -0.064 0.000 0.928 106 E CB 0.103 29.760 29.700 -0.072 0.000 0.937 106 E HN 0.432 nan 8.360 nan 0.000 0.446 107 P HA -0.234 nan 4.420 nan 0.000 0.218 107 P C 1.032 178.313 177.300 -0.032 0.000 1.146 107 P CA 0.998 64.080 63.100 -0.031 0.000 0.813 107 P CB 0.290 31.981 31.700 -0.014 0.000 0.778 108 E N 0.551 120.725 120.200 -0.044 0.000 2.031 108 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 108 E C 1.264 177.796 176.600 -0.113 0.000 0.994 108 E CA 1.455 57.839 56.400 -0.026 0.000 0.800 108 E CB -0.211 29.474 29.700 -0.025 0.000 0.752 108 E HN 0.246 nan 8.360 nan 0.000 0.447 109 K N 0.359 120.563 120.400 -0.327 0.000 2.387 109 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 109 K C 0.570 176.931 176.600 -0.399 0.000 1.022 109 K CA -0.264 55.566 56.287 -0.763 0.000 1.128 109 K CB 0.558 32.547 32.500 -0.852 0.000 0.853 109 K HN -0.040 nan 8.250 nan 0.000 0.523 110 R N 0.697 121.099 120.500 -0.164 0.000 2.811 110 R HA 0.115 4.455 4.340 -0.000 0.000 0.265 110 R C 0.582 176.879 176.300 -0.005 0.000 1.026 110 R CA 0.324 56.383 56.100 -0.068 0.000 1.142 110 R CB 0.521 30.799 30.300 -0.036 0.000 1.027 110 R HN 0.181 nan 8.270 nan 0.000 0.465 111 G N -0.233 108.575 108.800 0.013 0.000 2.827 111 G HA2 0.234 4.194 3.960 -0.000 0.000 0.296 111 G HA3 0.234 4.194 3.960 -0.000 0.000 0.296 111 G C -0.466 174.425 174.900 -0.015 0.000 1.362 111 G CA -0.666 44.461 45.100 0.045 0.000 0.809 111 G HN 0.595 nan 8.290 nan 0.000 0.522 112 K N -1.274 119.066 120.400 -0.100 0.000 2.404 112 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 112 K C -0.716 175.639 176.600 -0.410 0.000 1.023 112 K CA 0.045 56.165 56.287 -0.277 0.000 1.094 112 K CB 0.011 32.273 32.500 -0.397 0.000 0.841 112 K HN 0.327 nan 8.250 nan 0.000 0.523 113 Y N 0.714 121.036 120.300 0.036 0.000 2.352 113 Y HA 0.379 4.929 4.550 -0.000 0.000 0.326 113 Y C -0.086 175.854 175.900 0.067 0.000 1.166 113 Y CA -1.162 56.968 58.100 0.050 0.000 1.182 113 Y CB 1.802 40.284 38.460 0.036 0.000 1.216 113 Y HN -0.301 nan 8.280 nan 0.000 0.474 114 V N 3.596 123.679 119.914 0.282 0.000 2.448 114 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 114 V C -0.785 175.470 176.094 0.268 0.000 1.025 114 V CA -0.886 61.556 62.300 0.236 0.000 0.859 114 V CB 1.539 33.502 31.823 0.233 0.000 0.988 114 V HN 0.506 nan 8.190 nan 0.000 0.431 115 V N 3.500 123.562 119.914 0.246 0.000 2.487 115 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 115 V C -0.294 176.012 176.094 0.354 0.000 1.028 115 V CA -0.470 61.990 62.300 0.266 0.000 0.860 115 V CB 1.761 33.714 31.823 0.217 0.000 0.991 115 V HN 0.974 nan 8.190 nan 0.000 0.427 116 C N 6.322 125.812 119.300 0.316 0.000 2.329 116 C HA 0.895 5.355 4.460 -0.000 0.000 0.329 116 C C -0.254 174.955 174.990 0.365 0.000 1.275 116 C CA -0.798 58.382 59.018 0.270 0.000 1.726 116 C CB -0.356 27.549 27.740 0.274 0.000 2.291 116 C HN 0.849 nan 8.230 nan 0.000 0.514 117 F N 0.318 120.358 119.950 0.150 0.000 2.668 117 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 117 F C -1.129 174.662 175.800 -0.015 0.000 1.117 117 F CA -1.081 56.998 58.000 0.132 0.000 0.951 117 F CB 1.100 40.175 39.000 0.125 0.000 1.323 117 F HN 0.314 nan 8.300 nan 0.000 0.451 118 D N 3.556 124.103 120.400 0.244 0.000 2.461 118 D HA 0.377 5.017 4.640 -0.000 0.000 0.240 118 D C -1.790 174.669 176.300 0.264 0.000 1.094 118 D CA -2.618 51.447 54.000 0.108 0.000 0.868 118 D CB 2.048 42.947 40.800 0.165 0.000 1.062 118 D HN 0.297 nan 8.370 nan 0.000 0.530 119 P HA -0.098 nan 4.420 nan 0.000 0.215 119 P C 0.292 177.720 177.300 0.215 0.000 1.153 119 P CA 0.454 63.726 63.100 0.286 0.000 0.853 119 P CB 0.844 32.703 31.700 0.264 0.000 0.788 120 L N 0.024 121.347 121.223 0.166 0.000 2.563 120 L HA 0.406 4.746 4.340 -0.000 0.000 0.259 120 L C -1.134 175.809 176.870 0.122 0.000 1.034 120 L CA -0.970 53.968 54.840 0.163 0.000 0.899 120 L CB 0.863 42.997 42.059 0.126 0.000 1.159 120 L HN -0.286 nan 8.230 nan 0.000 0.456 121 D N 2.588 123.057 120.400 0.116 0.000 2.302 121 D HA 0.553 5.193 4.640 -0.000 0.000 0.248 121 D C 1.129 177.465 176.300 0.061 0.000 1.094 121 D CA 1.315 55.361 54.000 0.077 0.000 0.897 121 D CB 1.132 41.963 40.800 0.052 0.000 1.200 121 D HN 0.817 nan 8.370 nan 0.000 0.429 122 G N 1.910 110.739 108.800 0.049 0.000 2.142 122 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.225 122 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.225 122 G C 1.184 176.116 174.900 0.053 0.000 1.015 122 G CA 0.428 45.552 45.100 0.041 0.000 0.716 122 G HN 0.449 nan 8.290 nan 0.000 0.508 123 S N 0.257 115.991 115.700 0.058 0.000 2.419 123 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 123 S C 2.618 177.247 174.600 0.049 0.000 1.019 123 S CA 2.037 60.269 58.200 0.054 0.000 0.982 123 S CB -0.216 63.014 63.200 0.050 0.000 0.789 123 S HN 1.446 nan 8.310 nan 0.000 0.490 124 S N 2.265 117.996 115.700 0.051 0.000 2.423 124 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 124 S C 1.371 175.999 174.600 0.047 0.000 1.014 124 S CA 0.689 58.919 58.200 0.051 0.000 0.965 124 S CB -0.353 62.885 63.200 0.062 0.000 0.785 124 S HN 0.463 nan 8.310 nan 0.000 0.495 125 N N 1.523 120.249 118.700 0.044 0.000 2.467 125 N HA 0.229 4.969 4.740 -0.000 0.000 0.184 125 N C 1.450 176.982 175.510 0.038 0.000 1.106 125 N CA 0.463 53.536 53.050 0.038 0.000 0.892 125 N CB -0.354 38.151 38.487 0.030 0.000 0.969 125 N HN 0.487 nan 8.380 nan 0.000 0.454 126 I N 1.393 121.988 120.570 0.041 0.000 2.118 126 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 126 I C 1.492 177.630 176.117 0.034 0.000 1.070 126 I CA 1.380 62.704 61.300 0.039 0.000 1.327 126 I CB -0.214 37.808 38.000 0.038 0.000 1.034 126 I HN -0.032 nan 8.210 nan 0.000 0.405 127 D N 0.198 120.619 120.400 0.034 0.000 2.263 127 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 127 D C 1.794 178.111 176.300 0.027 0.000 0.971 127 D CA 1.047 55.066 54.000 0.031 0.000 0.867 127 D CB -0.170 40.649 40.800 0.032 0.000 0.929 127 D HN 0.429 nan 8.370 nan 0.000 0.492 128 C N -0.095 119.221 119.300 0.027 0.000 2.791 128 C HA 0.290 4.750 4.460 -0.000 0.000 0.270 128 C C 1.294 176.296 174.990 0.020 0.000 1.257 128 C CA -0.463 58.569 59.018 0.023 0.000 1.699 128 C CB -1.010 26.745 27.740 0.024 0.000 1.904 128 C HN 0.378 nan 8.230 nan 0.000 0.603 129 L N -0.281 120.956 121.223 0.023 0.000 3.843 129 L HA -0.173 4.167 4.340 -0.000 0.000 0.411 129 L C 0.068 176.952 176.870 0.024 0.000 1.205 129 L CA -0.176 54.678 54.840 0.023 0.000 0.945 129 L CB -2.190 39.879 42.059 0.016 0.000 1.929 129 L HN 0.248 nan 8.230 nan 0.000 0.934 130 V N -1.142 118.787 119.914 0.025 0.000 2.904 130 V HA 0.300 4.420 4.120 -0.000 0.000 0.305 130 V C 1.268 177.380 176.094 0.029 0.000 1.067 130 V CA -0.308 62.004 62.300 0.019 0.000 1.044 130 V CB 1.667 33.496 31.823 0.010 0.000 1.050 130 V HN 0.316 nan 8.190 nan 0.000 0.475 131 S N 3.560 119.272 115.700 0.020 0.000 2.552 131 S HA 0.348 4.818 4.470 -0.000 0.000 0.289 131 S C -0.089 174.530 174.600 0.032 0.000 1.304 131 S CA 0.011 58.228 58.200 0.029 0.000 1.063 131 S CB -0.264 62.933 63.200 -0.004 0.000 0.848 131 S HN 0.588 nan 8.310 nan 0.000 0.499 132 I N -1.051 119.568 120.570 0.083 0.000 3.239 132 I HA 1.031 5.201 4.170 -0.000 0.000 0.314 132 I C 0.195 176.361 176.117 0.081 0.000 1.126 132 I CA -1.272 60.090 61.300 0.103 0.000 0.973 132 I CB 2.148 40.248 38.000 0.167 0.000 1.252 132 I HN 0.675 nan 8.210 nan 0.000 0.463 133 G N 0.399 109.233 108.800 0.058 0.000 2.645 133 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 133 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 133 G C -1.719 173.227 174.900 0.076 0.000 1.415 133 G CA -0.535 44.496 45.100 -0.116 0.000 0.785 133 G HN 0.641 nan 8.290 nan 0.000 0.483 134 T N 0.765 115.358 114.554 0.064 0.000 2.824 134 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 134 T C -0.305 174.526 174.700 0.218 0.000 0.993 134 T CA -0.136 62.093 62.100 0.215 0.000 0.967 134 T CB 1.152 70.199 68.868 0.298 0.000 0.960 134 T HN 0.434 nan 8.240 nan 0.000 0.441 135 I N 4.183 124.888 120.570 0.225 0.000 2.404 135 I HA 0.664 4.834 4.170 -0.000 0.000 0.293 135 I C -0.761 175.517 176.117 0.270 0.000 0.992 135 I CA -1.147 60.243 61.300 0.151 0.000 1.149 135 I CB 1.305 39.365 38.000 0.100 0.000 1.315 135 I HN 0.622 nan 8.210 nan 0.000 0.446 136 F N 2.667 122.702 119.950 0.140 0.000 2.599 136 F HA 0.967 5.494 4.527 -0.000 0.000 0.311 136 F C -0.226 175.598 175.800 0.039 0.000 1.076 136 F CA -1.021 57.053 58.000 0.124 0.000 0.937 136 F CB 1.744 40.778 39.000 0.057 0.000 1.282 136 F HN 0.431 nan 8.300 nan 0.000 0.460 137 G N 2.107 111.035 108.800 0.214 0.000 2.701 137 G HA2 0.670 4.630 3.960 -0.000 0.000 0.300 137 G HA3 0.670 4.630 3.960 -0.000 0.000 0.300 137 G C -1.958 172.901 174.900 -0.069 0.000 1.410 137 G CA -0.873 44.197 45.100 -0.050 0.000 1.014 137 G HN 0.791 nan 8.290 nan 0.000 0.509 138 I N 1.724 122.177 120.570 -0.196 0.000 2.418 138 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 138 I C -0.989 175.021 176.117 -0.179 0.000 1.008 138 I CA -0.766 60.466 61.300 -0.114 0.000 1.104 138 I CB 1.702 39.660 38.000 -0.070 0.000 1.264 138 I HN 0.370 nan 8.210 nan 0.000 0.438 139 Y N 4.323 124.697 120.300 0.123 0.000 2.528 139 Y HA 0.579 5.129 4.550 -0.000 0.000 0.335 139 Y C 0.178 176.204 175.900 0.211 0.000 1.093 139 Y CA -0.893 57.277 58.100 0.118 0.000 1.134 139 Y CB 1.468 39.969 38.460 0.069 0.000 1.253 139 Y HN 0.441 nan 8.280 nan 0.000 0.478 140 R N 2.271 122.965 120.500 0.322 0.000 2.338 140 R HA 0.296 4.636 4.340 -0.000 0.000 0.317 140 R C -0.647 175.664 176.300 0.018 0.000 0.968 140 R CA -0.821 55.337 56.100 0.096 0.000 0.849 140 R CB 0.800 31.140 30.300 0.068 0.000 1.128 140 R HN 0.647 nan 8.270 nan 0.000 0.448 141 K N 4.387 124.748 120.400 -0.065 0.000 2.419 141 K HA -0.031 4.289 4.320 -0.000 0.000 0.282 141 K C -0.029 176.535 176.600 -0.060 0.000 1.056 141 K CA 0.308 56.564 56.287 -0.052 0.000 1.035 141 K CB 0.403 32.865 32.500 -0.063 0.000 0.921 141 K HN 0.876 nan 8.250 nan 0.000 0.472 142 N N 1.417 120.092 118.700 -0.041 0.000 2.499 142 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 142 N C -0.133 175.357 175.510 -0.034 0.000 1.034 142 N CA -0.212 52.817 53.050 -0.035 0.000 0.882 142 N CB 0.095 38.569 38.487 -0.021 0.000 1.125 142 N HN 0.376 nan 8.380 nan 0.000 0.436 143 S N 1.377 117.056 115.700 -0.036 0.000 2.494 143 S HA 0.142 4.612 4.470 -0.000 0.000 0.312 143 S C -0.073 174.509 174.600 -0.030 0.000 1.121 143 S CA -0.611 57.571 58.200 -0.031 0.000 1.068 143 S CB 0.263 63.444 63.200 -0.033 0.000 1.141 143 S HN 0.083 nan 8.310 nan 0.000 0.527 144 T N 4.133 118.670 114.554 -0.028 0.000 3.474 144 T HA 0.243 4.593 4.350 -0.000 0.000 0.270 144 T C -0.221 174.466 174.700 -0.021 0.000 1.079 144 T CA -0.065 62.019 62.100 -0.027 0.000 1.110 144 T CB -0.643 68.209 68.868 -0.026 0.000 1.087 144 T HN 0.824 nan 8.240 nan 0.000 0.784 145 D N 0.796 121.183 120.400 -0.021 0.000 2.592 145 D HA 0.221 4.861 4.640 -0.000 0.000 0.263 145 D C -0.502 175.788 176.300 -0.017 0.000 1.132 145 D CA -0.831 53.158 54.000 -0.017 0.000 0.996 145 D CB 1.172 41.962 40.800 -0.017 0.000 1.442 145 D HN -0.057 nan 8.370 nan 0.000 0.486 146 E N 1.526 121.718 120.200 -0.014 0.000 2.558 146 E HA 0.123 4.473 4.350 -0.000 0.000 0.255 146 E C -1.832 174.760 176.600 -0.014 0.000 0.968 146 E CA -0.847 55.546 56.400 -0.013 0.000 0.939 146 E CB 0.187 29.881 29.700 -0.010 0.000 0.921 146 E HN 0.302 nan 8.360 nan 0.000 0.477 147 P HA -0.048 nan 4.420 nan 0.000 0.265 147 P C -0.453 176.842 177.300 -0.009 0.000 1.193 147 P CA 0.221 63.314 63.100 -0.012 0.000 0.765 147 P CB 0.752 32.446 31.700 -0.010 0.000 0.823 148 S N 0.441 116.135 115.700 -0.010 0.000 2.672 148 S HA 0.194 4.664 4.470 -0.000 0.000 0.271 148 S C 1.031 175.625 174.600 -0.010 0.000 1.171 148 S CA -0.721 57.474 58.200 -0.008 0.000 0.817 148 S CB 1.263 64.457 63.200 -0.010 0.000 1.150 148 S HN 0.392 nan 8.310 nan 0.000 0.478 149 E N 0.650 120.845 120.200 -0.009 0.000 2.114 149 E HA -0.255 4.094 4.350 -0.000 0.000 0.199 149 E C 1.613 178.195 176.600 -0.031 0.000 1.008 149 E CA 1.700 58.092 56.400 -0.015 0.000 0.810 149 E CB -0.189 29.505 29.700 -0.010 0.000 0.739 149 E HN 0.546 nan 8.360 nan 0.000 0.456 150 K N 0.970 121.351 120.400 -0.032 0.000 2.160 150 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 150 K C 1.417 177.977 176.600 -0.067 0.000 1.047 150 K CA 1.774 58.034 56.287 -0.046 0.000 0.930 150 K CB -0.085 32.393 32.500 -0.037 0.000 0.720 150 K HN 0.190 nan 8.250 nan 0.000 0.450 151 D N -0.661 119.705 120.400 -0.056 0.000 2.264 151 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 151 D C 1.386 177.618 176.300 -0.113 0.000 0.966 151 D CA 1.237 55.195 54.000 -0.069 0.000 0.864 151 D CB 0.104 40.883 40.800 -0.034 0.000 0.933 151 D HN 0.368 nan 8.370 nan 0.000 0.499 152 A N 0.351 123.116 122.820 -0.091 0.000 2.123 152 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 152 A C 1.576 179.031 177.584 -0.215 0.000 1.152 152 A CA -0.031 51.946 52.037 -0.099 0.000 0.728 152 A CB -0.213 18.785 19.000 -0.003 0.000 0.814 152 A HN 0.148 nan 8.150 nan 0.000 0.464 153 L N 1.454 122.569 121.223 -0.181 0.000 2.511 153 L HA 0.103 4.443 4.340 -0.000 0.000 0.239 153 L C -0.208 176.523 176.870 -0.232 0.000 1.400 153 L CA 0.030 54.769 54.840 -0.168 0.000 1.226 153 L CB -0.684 41.314 42.059 -0.103 0.000 1.475 153 L HN 0.452 nan 8.230 nan 0.000 0.428 154 Q N 1.753 121.300 119.800 -0.421 0.000 2.345 154 Q HA 0.475 4.815 4.340 -0.000 0.000 0.268 154 Q C -2.354 173.502 176.000 -0.240 0.000 1.054 154 Q CA -2.117 53.428 55.803 -0.429 0.000 0.835 154 Q CB 2.395 30.672 28.738 -0.769 0.000 1.339 154 Q HN 0.068 nan 8.270 nan 0.000 0.447 155 P HA -0.033 nan 4.420 nan 0.000 0.272 155 P C 0.314 177.741 177.300 0.210 0.000 1.223 155 P CA 0.121 63.255 63.100 0.058 0.000 0.784 155 P CB 0.772 32.496 31.700 0.041 0.000 0.923 156 G N 2.285 111.221 108.800 0.226 0.000 2.501 156 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 156 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 156 G C 1.588 176.625 174.900 0.230 0.000 1.114 156 G CA 0.287 45.535 45.100 0.247 0.000 0.757 156 G HN 0.405 nan 8.290 nan 0.000 0.559 157 R N 0.707 121.324 120.500 0.195 0.000 2.241 157 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 157 R C 1.412 177.830 176.300 0.197 0.000 1.101 157 R CA 0.867 57.077 56.100 0.182 0.000 0.995 157 R CB -0.311 30.060 30.300 0.118 0.000 0.870 157 R HN 0.231 nan 8.270 nan 0.000 0.463 158 N N -0.483 118.353 118.700 0.228 0.000 2.336 158 N HA 0.081 4.821 4.740 -0.000 0.000 0.189 158 N C -0.480 175.183 175.510 0.255 0.000 1.113 158 N CA 0.070 53.265 53.050 0.241 0.000 0.858 158 N CB 0.160 38.782 38.487 0.225 0.000 0.970 158 N HN 0.170 nan 8.380 nan 0.000 0.471 159 L N 0.406 121.671 121.223 0.070 0.000 2.490 159 L HA 0.022 4.362 4.340 -0.000 0.000 0.274 159 L C 1.438 178.160 176.870 -0.246 0.000 1.201 159 L CA -0.245 54.405 54.840 -0.317 0.000 0.869 159 L CB 0.981 42.604 42.059 -0.726 0.000 1.123 159 L HN -0.082 nan 8.230 nan 0.000 0.484 160 V N 2.406 122.204 119.914 -0.192 0.000 2.575 160 V HA 0.188 4.308 4.120 -0.000 0.000 0.242 160 V C 0.682 176.690 176.094 -0.143 0.000 1.045 160 V CA 1.227 63.488 62.300 -0.066 0.000 1.065 160 V CB 0.142 31.995 31.823 0.050 0.000 0.717 160 V HN 0.855 nan 8.190 nan 0.000 0.467 161 A N -1.024 121.646 122.820 -0.249 0.000 2.594 161 A HA 0.922 5.242 4.320 -0.000 0.000 0.295 161 A C -0.983 176.466 177.584 -0.226 0.000 1.071 161 A CA 0.123 52.060 52.037 -0.166 0.000 0.685 161 A CB 1.759 20.739 19.000 -0.033 0.000 1.285 161 A HN 0.782 nan 8.150 nan 0.000 0.405 162 A N -0.249 122.488 122.820 -0.139 0.000 2.612 162 A HA 1.024 5.344 4.320 -0.000 0.000 0.293 162 A C -0.122 177.277 177.584 -0.308 0.000 1.075 162 A CA 0.111 52.020 52.037 -0.213 0.000 0.680 162 A CB 1.131 19.962 19.000 -0.282 0.000 1.279 162 A HN 2.755 nan 8.150 nan 0.000 0.411 163 G N -1.049 107.206 108.800 -0.908 0.000 2.325 163 G HA2 0.696 4.656 3.960 -0.000 0.000 0.295 163 G HA3 0.696 4.656 3.960 -0.000 0.000 0.295 163 G C -1.518 172.718 174.900 -1.105 0.000 1.274 163 G CA 0.400 44.973 45.100 -0.878 0.000 0.857 163 G HN 2.278 nan 8.290 nan 0.000 0.499 164 Y N -2.573 117.395 120.300 -0.554 0.000 2.656 164 Y HA 0.857 5.407 4.550 -0.000 0.000 0.334 164 Y C -0.398 175.444 175.900 -0.097 0.000 1.179 164 Y CA -1.403 56.525 58.100 -0.287 0.000 1.050 164 Y CB 1.203 39.530 38.460 -0.221 0.000 1.308 164 Y HN 1.453 nan 8.280 nan 0.000 0.456 165 A N 2.241 125.130 122.820 0.115 0.000 2.318 165 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 165 A C -1.968 175.420 177.584 -0.327 0.000 1.159 165 A CA -0.684 51.297 52.037 -0.094 0.000 0.799 165 A CB 1.201 20.156 19.000 -0.075 0.000 1.194 165 A HN 0.953 nan 8.150 nan 0.000 0.479 166 L N 2.761 123.801 121.223 -0.304 0.000 2.305 166 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 166 L C -1.644 174.987 176.870 -0.398 0.000 1.013 166 L CA -0.322 54.304 54.840 -0.357 0.000 0.819 166 L CB 0.755 42.685 42.059 -0.215 0.000 1.227 166 L HN 0.561 nan 8.230 nan 0.000 0.417 167 Y N 5.445 125.767 120.300 0.037 0.000 2.907 167 Y HA 0.639 5.189 4.550 -0.000 0.000 0.332 167 Y C 0.915 176.821 175.900 0.010 0.000 1.211 167 Y CA -0.297 57.821 58.100 0.030 0.000 1.387 167 Y CB 0.332 38.813 38.460 0.035 0.000 1.396 167 Y HN 0.731 nan 8.280 nan 0.000 0.519 168 G N 0.412 109.257 108.800 0.075 0.000 3.271 168 G HA2 0.142 4.102 3.960 -0.000 0.000 0.174 168 G HA3 0.142 4.102 3.960 -0.000 0.000 0.174 168 G C 1.103 176.032 174.900 0.049 0.000 1.385 168 G CA 0.042 45.169 45.100 0.045 0.000 0.979 168 G HN 0.388 nan 8.290 nan 0.000 0.610 169 S N -0.389 115.330 115.700 0.031 0.000 2.399 169 S HA 0.320 4.790 4.470 -0.000 0.000 0.231 169 S C 1.013 175.631 174.600 0.032 0.000 1.022 169 S CA 1.217 59.434 58.200 0.027 0.000 0.983 169 S CB -0.311 62.901 63.200 0.020 0.000 0.803 169 S HN 1.266 nan 8.310 nan 0.000 0.480 170 A N 0.277 123.118 122.820 0.036 0.000 2.527 170 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 170 A C -0.517 177.101 177.584 0.057 0.000 1.117 170 A CA -0.719 51.341 52.037 0.038 0.000 0.723 170 A CB 1.180 20.198 19.000 0.029 0.000 1.313 170 A HN 0.137 nan 8.150 nan 0.000 0.411 171 T N 1.680 116.280 114.554 0.078 0.000 2.767 171 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 171 T C -0.280 174.507 174.700 0.145 0.000 0.963 171 T CA 0.203 62.383 62.100 0.134 0.000 1.019 171 T CB 0.312 69.310 68.868 0.218 0.000 0.923 171 T HN 0.610 nan 8.240 nan 0.000 0.468 172 M N 4.293 123.950 119.600 0.094 0.000 2.530 172 M HA 0.666 5.146 4.480 -0.000 0.000 0.307 172 M C -1.945 174.391 176.300 0.059 0.000 1.161 172 M CA -0.985 54.381 55.300 0.109 0.000 0.903 172 M CB 1.934 34.509 32.600 -0.041 0.000 1.711 172 M HN 0.519 nan 8.290 nan 0.000 0.451 173 L N 4.890 126.144 121.223 0.053 0.000 2.343 173 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 173 L C -1.656 175.128 176.870 -0.143 0.000 0.996 173 L CA -0.766 53.979 54.840 -0.158 0.000 0.831 173 L CB 1.771 43.505 42.059 -0.542 0.000 1.232 173 L HN 0.550 nan 8.230 nan 0.000 0.413 174 V N 5.774 125.458 119.914 -0.383 0.000 2.370 174 V HA 0.403 4.523 4.120 -0.000 0.000 0.283 174 V C -0.348 175.577 176.094 -0.282 0.000 1.023 174 V CA -0.519 61.541 62.300 -0.401 0.000 0.857 174 V CB 1.650 32.979 31.823 -0.822 0.000 0.985 174 V HN 0.504 nan 8.190 nan 0.000 0.443 175 L N 5.185 126.378 121.223 -0.049 0.000 2.341 175 L HA 0.942 5.282 4.340 -0.000 0.000 0.278 175 L C -0.076 176.844 176.870 0.082 0.000 1.005 175 L CA -0.273 54.596 54.840 0.049 0.000 0.818 175 L CB 1.595 43.734 42.059 0.134 0.000 1.259 175 L HN 0.726 nan 8.230 nan 0.000 0.418 176 A N 6.123 129.012 122.820 0.115 0.000 2.371 176 A HA 0.943 5.263 4.320 -0.000 0.000 0.311 176 A C -0.859 176.916 177.584 0.319 0.000 1.068 176 A CA -0.553 51.602 52.037 0.195 0.000 0.744 176 A CB 1.310 20.436 19.000 0.210 0.000 1.239 176 A HN 0.780 nan 8.150 nan 0.000 0.435 177 M N 1.144 120.925 119.600 0.301 0.000 3.079 177 M HA 0.276 4.756 4.480 -0.000 0.000 0.277 177 M C 1.027 177.473 176.300 0.243 0.000 1.317 177 M CA -0.658 54.822 55.300 0.300 0.000 0.793 177 M CB 1.473 34.185 32.600 0.186 0.000 1.690 177 M HN 0.490 nan 8.290 nan 0.000 0.451 178 V N 1.973 122.010 119.914 0.206 0.000 2.317 178 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 178 V C 1.556 177.691 176.094 0.069 0.000 1.065 178 V CA 2.932 65.310 62.300 0.131 0.000 1.049 178 V CB -0.567 31.320 31.823 0.108 0.000 0.651 178 V HN 0.951 nan 8.190 nan 0.000 0.450 179 N N -0.075 118.669 118.700 0.075 0.000 2.322 179 N HA 0.358 5.098 4.740 -0.000 0.000 0.194 179 N C 0.420 175.965 175.510 0.059 0.000 1.126 179 N CA 0.929 54.012 53.050 0.056 0.000 0.845 179 N CB 0.539 39.057 38.487 0.052 0.000 0.976 179 N HN 0.745 nan 8.380 nan 0.000 0.475 180 G N -1.194 107.643 108.800 0.061 0.000 2.369 180 G HA2 0.195 4.155 3.960 -0.000 0.000 0.307 180 G HA3 0.195 4.155 3.960 -0.000 0.000 0.307 180 G C -2.162 172.776 174.900 0.063 0.000 1.327 180 G CA -0.601 44.526 45.100 0.046 0.000 0.963 180 G HN 0.060 nan 8.290 nan 0.000 0.590 181 V N 0.837 120.767 119.914 0.025 0.000 2.448 181 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 181 V C -0.223 175.853 176.094 -0.031 0.000 1.025 181 V CA -0.889 61.418 62.300 0.011 0.000 0.859 181 V CB 1.580 33.393 31.823 -0.017 0.000 0.988 181 V HN 0.726 nan 8.190 nan 0.000 0.431 182 N N 2.316 120.980 118.700 -0.059 0.000 2.238 182 N HA 0.651 5.391 4.740 -0.000 0.000 0.302 182 N C -1.218 174.108 175.510 -0.307 0.000 1.072 182 N CA -0.461 52.438 53.050 -0.252 0.000 0.792 182 N CB 1.854 40.076 38.487 -0.441 0.000 1.425 182 N HN 0.624 nan 8.380 nan 0.000 0.478 183 C N 1.598 120.647 119.300 -0.418 0.000 2.355 183 C HA 0.582 5.041 4.460 -0.000 0.000 0.332 183 C C -0.850 173.848 174.990 -0.486 0.000 1.255 183 C CA -0.795 58.058 59.018 -0.274 0.000 1.792 183 C CB -1.072 26.605 27.740 -0.106 0.000 2.300 183 C HN 0.592 nan 8.230 nan 0.000 0.515 184 F N 2.662 122.557 119.950 -0.091 0.000 2.493 184 F HA 0.559 5.086 4.527 -0.000 0.000 0.329 184 F C 0.148 176.060 175.800 0.186 0.000 1.126 184 F CA -0.759 57.247 58.000 0.009 0.000 0.937 184 F CB 1.329 40.299 39.000 -0.050 0.000 1.146 184 F HN 0.430 nan 8.300 nan 0.000 0.442 185 M N 4.260 124.043 119.600 0.306 0.000 2.233 185 M HA 0.507 4.987 4.480 -0.000 0.000 0.355 185 M C -1.365 175.038 176.300 0.172 0.000 1.191 185 M CA -0.743 54.690 55.300 0.222 0.000 1.101 185 M CB 1.054 33.711 32.600 0.095 0.000 1.592 185 M HN 0.553 nan 8.290 nan 0.000 0.461 186 L N 4.935 126.143 121.223 -0.026 0.000 2.290 186 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 186 L C -0.799 175.940 176.870 -0.218 0.000 1.078 186 L CA 0.327 54.897 54.840 -0.450 0.000 0.815 186 L CB 0.457 42.095 42.059 -0.702 0.000 1.162 186 L HN 0.667 nan 8.230 nan 0.000 0.435 187 D N 7.327 127.610 120.400 -0.195 0.000 2.411 187 D HA 0.237 4.877 4.640 -0.000 0.000 0.225 187 D C -1.812 174.408 176.300 -0.134 0.000 1.156 187 D CA -1.986 51.949 54.000 -0.108 0.000 0.874 187 D CB 1.617 42.379 40.800 -0.064 0.000 1.034 187 D HN 0.420 nan 8.370 nan 0.000 0.502 188 P HA -0.076 nan 4.420 nan 0.000 0.226 188 P C 1.008 178.266 177.300 -0.070 0.000 1.153 188 P CA 0.409 63.450 63.100 -0.099 0.000 0.777 188 P CB 0.366 32.023 31.700 -0.071 0.000 0.794 189 A N 1.039 123.825 122.820 -0.056 0.000 1.930 189 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 189 A C 2.053 179.613 177.584 -0.039 0.000 1.175 189 A CA 1.478 53.492 52.037 -0.039 0.000 0.627 189 A CB -1.136 17.846 19.000 -0.029 0.000 0.815 189 A HN 0.394 nan 8.150 nan 0.000 0.443 190 I N -5.235 115.306 120.570 -0.048 0.000 4.009 190 I HA 0.497 4.667 4.170 -0.000 0.000 0.331 190 I C 0.915 176.999 176.117 -0.054 0.000 1.462 190 I CA 0.166 61.441 61.300 -0.041 0.000 1.117 190 I CB -0.143 37.841 38.000 -0.027 0.000 1.091 190 I HN 0.259 nan 8.210 nan 0.000 0.410 191 G N 2.203 110.952 108.800 -0.085 0.000 2.393 191 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.299 191 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.299 191 G C -0.363 174.473 174.900 -0.106 0.000 0.990 191 G CA 0.799 45.834 45.100 -0.109 0.000 1.118 191 G HN 0.679 nan 8.290 nan 0.000 0.513 192 E N -1.139 118.974 120.200 -0.145 0.000 2.308 192 E HA 0.703 5.053 4.350 -0.000 0.000 0.275 192 E C -0.768 175.760 176.600 -0.119 0.000 0.890 192 E CA -0.915 55.443 56.400 -0.070 0.000 0.754 192 E CB 0.864 30.557 29.700 -0.011 0.000 1.207 192 E HN 0.079 nan 8.360 nan 0.000 0.426 193 F N 3.782 123.744 119.950 0.021 0.000 2.410 193 F HA 0.427 4.954 4.527 -0.000 0.000 0.349 193 F C -0.041 175.843 175.800 0.140 0.000 1.117 193 F CA -0.620 57.418 58.000 0.063 0.000 1.104 193 F CB 0.774 39.772 39.000 -0.003 0.000 1.122 193 F HN 0.280 nan 8.300 nan 0.000 0.483 194 I N 4.800 125.567 120.570 0.328 0.000 2.412 194 I HA 0.201 4.371 4.170 -0.000 0.000 0.296 194 I C -0.403 175.834 176.117 0.200 0.000 0.987 194 I CA -1.095 60.345 61.300 0.234 0.000 1.180 194 I CB 1.489 39.552 38.000 0.106 0.000 1.340 194 I HN 0.326 nan 8.210 nan 0.000 0.455 195 L N 8.024 129.289 121.223 0.071 0.000 2.485 195 L HA 0.130 4.470 4.340 -0.000 0.000 0.279 195 L C 0.873 177.604 176.870 -0.233 0.000 1.124 195 L CA 0.410 55.022 54.840 -0.380 0.000 0.888 195 L CB 0.491 42.305 42.059 -0.408 0.000 1.217 195 L HN 0.518 nan 8.230 nan 0.000 0.464 196 V N 0.294 120.066 119.914 -0.237 0.000 3.650 196 V HA 0.448 4.568 4.120 -0.000 0.000 0.271 196 V C 0.147 176.157 176.094 -0.139 0.000 1.281 196 V CA 0.272 62.497 62.300 -0.126 0.000 1.120 196 V CB 0.012 31.802 31.823 -0.055 0.000 0.856 196 V HN 0.766 nan 8.190 nan 0.000 0.443 197 D N 0.113 120.378 120.400 -0.225 0.000 2.937 197 D HA 0.448 5.088 4.640 -0.000 0.000 0.215 197 D C -1.017 175.144 176.300 -0.231 0.000 1.274 197 D CA -0.309 53.585 54.000 -0.175 0.000 0.869 197 D CB 2.748 43.474 40.800 -0.123 0.000 1.675 197 D HN 0.238 nan 8.370 nan 0.000 0.538 198 R N 1.787 122.195 120.500 -0.152 0.000 2.604 198 R HA 0.468 4.808 4.340 -0.000 0.000 0.287 198 R C 0.112 176.370 176.300 -0.070 0.000 0.970 198 R CA -0.571 55.455 56.100 -0.123 0.000 0.946 198 R CB 0.888 31.148 30.300 -0.067 0.000 1.127 198 R HN 0.408 nan 8.270 nan 0.000 0.473 199 N N 1.091 119.766 118.700 -0.041 0.000 2.666 199 N HA -0.176 4.564 4.740 -0.000 0.000 0.274 199 N C -0.910 174.580 175.510 -0.033 0.000 1.043 199 N CA 0.488 53.526 53.050 -0.019 0.000 0.782 199 N CB -0.544 37.942 38.487 -0.002 0.000 0.912 199 N HN 0.176 nan 8.380 nan 0.000 0.556 200 V N 1.355 121.241 119.914 -0.045 0.000 2.572 200 V HA 0.088 4.208 4.120 -0.000 0.000 0.291 200 V C 0.752 176.825 176.094 -0.035 0.000 1.039 200 V CA 0.489 62.762 62.300 -0.045 0.000 1.055 200 V CB 1.120 32.912 31.823 -0.052 0.000 0.969 200 V HN 0.226 nan 8.190 nan 0.000 0.482 201 K N 4.284 124.664 120.400 -0.034 0.000 2.443 201 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 201 K C -0.607 175.973 176.600 -0.032 0.000 0.933 201 K CA -0.564 55.705 56.287 -0.030 0.000 0.792 201 K CB 2.544 35.028 32.500 -0.026 0.000 1.185 201 K HN 0.650 nan 8.250 nan 0.000 0.425 202 I N 2.856 123.409 120.570 -0.028 0.000 2.575 202 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 202 I C -0.173 175.925 176.117 -0.032 0.000 1.085 202 I CA -0.189 61.093 61.300 -0.029 0.000 1.403 202 I CB 0.547 38.538 38.000 -0.015 0.000 1.409 202 I HN 0.497 nan 8.210 nan 0.000 0.557 203 K N 6.586 126.957 120.400 -0.048 0.000 2.518 203 K HA -0.040 4.280 4.320 -0.000 0.000 0.276 203 K C 0.783 177.364 176.600 -0.031 0.000 0.974 203 K CA 0.052 56.306 56.287 -0.055 0.000 0.986 203 K CB 0.464 32.904 32.500 -0.099 0.000 0.901 203 K HN 0.559 nan 8.250 nan 0.000 0.497 204 K N 1.485 121.871 120.400 -0.023 0.000 2.147 204 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 204 K C 0.599 177.207 176.600 0.013 0.000 1.049 204 K CA 1.248 57.534 56.287 -0.003 0.000 0.936 204 K CB 0.112 32.611 32.500 -0.002 0.000 0.722 204 K HN 0.383 nan 8.250 nan 0.000 0.446 205 K N -0.168 120.232 120.400 0.001 0.000 2.468 205 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 205 K C -0.915 175.666 176.600 -0.033 0.000 0.932 205 K CA -0.597 55.706 56.287 0.027 0.000 0.794 205 K CB 2.139 34.666 32.500 0.045 0.000 1.241 205 K HN 0.064 nan 8.250 nan 0.000 0.428 206 G N -0.105 108.685 108.800 -0.017 0.000 3.016 206 G HA2 0.400 4.360 3.960 -0.000 0.000 0.270 206 G HA3 0.400 4.360 3.960 -0.000 0.000 0.270 206 G C -0.447 174.239 174.900 -0.356 0.000 1.352 206 G CA -0.637 44.375 45.100 -0.146 0.000 1.060 206 G HN 0.575 nan 8.290 nan 0.000 0.538 207 S N -0.963 114.456 115.700 -0.467 0.000 3.021 207 S HA 0.465 4.934 4.470 -0.000 0.000 0.252 207 S C -0.253 174.059 174.600 -0.479 0.000 0.996 207 S CA -0.370 57.287 58.200 -0.904 0.000 1.084 207 S CB 0.003 62.910 63.200 -0.489 0.000 1.021 207 S HN 0.362 nan 8.310 nan 0.000 0.566 208 I N 2.687 123.205 120.570 -0.086 0.000 2.607 208 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 208 I C -1.195 175.149 176.117 0.377 0.000 1.129 208 I CA -0.886 60.520 61.300 0.177 0.000 1.042 208 I CB 2.097 40.196 38.000 0.166 0.000 1.242 208 I HN 0.470 nan 8.210 nan 0.000 0.421 209 Y N 2.941 123.432 120.300 0.319 0.000 2.429 209 Y HA 0.760 5.309 4.550 -0.000 0.000 0.342 209 Y C -0.346 175.683 175.900 0.215 0.000 1.004 209 Y CA -1.294 56.977 58.100 0.284 0.000 1.075 209 Y CB 1.741 40.342 38.460 0.235 0.000 1.214 209 Y HN 0.455 nan 8.280 nan 0.000 0.455 210 S N 5.671 121.494 115.700 0.205 0.000 2.756 210 S HA 0.746 5.216 4.470 -0.000 0.000 0.303 210 S C -1.380 173.303 174.600 0.137 0.000 1.135 210 S CA -0.526 57.797 58.200 0.205 0.000 1.066 210 S CB 0.025 63.483 63.200 0.431 0.000 1.008 210 S HN 0.851 nan 8.310 nan 0.000 0.482 211 I N 3.763 124.297 120.570 -0.060 0.000 2.882 211 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 211 I C -1.471 174.178 176.117 -0.780 0.000 1.462 211 I CA -0.719 60.361 61.300 -0.366 0.000 1.000 211 I CB 1.867 39.755 38.000 -0.187 0.000 1.340 211 I HN 0.570 nan 8.210 nan 0.000 0.462 212 N N 4.975 123.117 118.700 -0.931 0.000 2.508 212 N HA 0.122 4.862 4.740 -0.000 0.000 0.253 212 N C 0.363 175.732 175.510 -0.236 0.000 1.145 212 N CA 0.249 52.828 53.050 -0.786 0.000 0.973 212 N CB 0.468 38.603 38.487 -0.586 0.000 1.305 212 N HN 0.566 nan 8.380 nan 0.000 0.506 213 E N 1.380 121.499 120.200 -0.135 0.000 2.515 213 E HA -0.068 4.282 4.350 -0.000 0.000 0.201 213 E C 1.261 177.767 176.600 -0.158 0.000 1.071 213 E CA 0.191 56.618 56.400 0.045 0.000 0.880 213 E CB 0.143 29.893 29.700 0.084 0.000 0.828 213 E HN 0.669 nan 8.360 nan 0.000 0.540 214 G N 0.116 108.712 108.800 -0.340 0.000 2.679 214 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.212 214 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.212 214 G C 0.669 175.294 174.900 -0.459 0.000 1.137 214 G CA 0.205 45.068 45.100 -0.396 0.000 0.787 214 G HN 0.229 nan 8.290 nan 0.000 0.534 215 Y N 0.291 120.346 120.300 -0.409 0.000 2.571 215 Y HA 0.513 5.062 4.550 -0.000 0.000 0.275 215 Y C 2.286 177.469 175.900 -1.195 0.000 1.179 215 Y CA -1.010 56.702 58.100 -0.648 0.000 1.242 215 Y CB -0.250 37.863 38.460 -0.577 0.000 1.126 215 Y HN 0.184 nan 8.280 nan 0.000 0.524 216 A N 0.928 123.265 122.820 -0.805 0.000 1.915 216 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 216 A C 2.354 179.703 177.584 -0.392 0.000 1.198 216 A CA 2.323 53.998 52.037 -0.603 0.000 0.647 216 A CB -0.542 18.355 19.000 -0.172 0.000 0.825 216 A HN 0.456 nan 8.150 nan 0.000 0.456 217 K N -0.274 119.973 120.400 -0.254 0.000 2.218 217 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 217 K C 1.112 177.633 176.600 -0.132 0.000 1.046 217 K CA 1.872 58.075 56.287 -0.141 0.000 0.933 217 K CB -0.125 32.319 32.500 -0.093 0.000 0.728 217 K HN 0.671 nan 8.250 nan 0.000 0.454 218 E N -0.637 119.432 120.200 -0.217 0.000 2.501 218 E HA 0.093 4.443 4.350 -0.000 0.000 0.201 218 E C -0.644 175.946 176.600 -0.017 0.000 1.016 218 E CA -0.504 55.823 56.400 -0.121 0.000 0.920 218 E CB 0.310 29.938 29.700 -0.120 0.000 1.023 218 E HN 0.036 nan 8.360 nan 0.000 0.474 219 F N 2.581 122.523 119.950 -0.013 0.000 2.459 219 F HA 0.106 4.633 4.527 -0.000 0.000 0.346 219 F C 1.031 176.797 175.800 -0.055 0.000 1.128 219 F CA -1.978 56.001 58.000 -0.035 0.000 1.268 219 F CB 0.205 39.181 39.000 -0.041 0.000 1.161 219 F HN -0.034 nan 8.300 nan 0.000 0.583 220 D N 2.764 123.247 120.400 0.139 0.000 2.358 220 D HA 0.158 4.798 4.640 -0.000 0.000 0.244 220 D C -1.924 174.318 176.300 -0.098 0.000 1.163 220 D CA -1.442 52.559 54.000 0.001 0.000 0.945 220 D CB 0.120 40.906 40.800 -0.022 0.000 1.152 220 D HN 0.221 nan 8.370 nan 0.000 0.451 221 P HA -0.233 nan 4.420 nan 0.000 0.219 221 P C 0.980 177.951 177.300 -0.549 0.000 1.146 221 P CA 1.526 64.463 63.100 -0.272 0.000 0.808 221 P CB -0.003 31.573 31.700 -0.205 0.000 0.779 222 A N 0.178 122.565 122.820 -0.721 0.000 1.897 222 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 222 A C 2.303 179.581 177.584 -0.509 0.000 1.181 222 A CA 1.090 52.618 52.037 -0.849 0.000 0.620 222 A CB -1.142 17.066 19.000 -1.319 0.000 0.821 222 A HN 0.012 nan 8.150 nan 0.000 0.443 223 I N 0.300 120.620 120.570 -0.417 0.000 2.202 223 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 223 I C 2.541 178.547 176.117 -0.184 0.000 1.091 223 I CA 1.998 63.122 61.300 -0.293 0.000 1.368 223 I CB -1.950 35.801 38.000 -0.415 0.000 1.058 223 I HN 0.247 nan 8.210 nan 0.000 0.410 224 T N 0.436 114.916 114.554 -0.123 0.000 2.665 224 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 224 T C 1.847 176.508 174.700 -0.065 0.000 1.035 224 T CA 1.958 64.038 62.100 -0.033 0.000 1.151 224 T CB -0.274 68.592 68.868 -0.003 0.000 0.862 224 T HN 0.424 nan 8.240 nan 0.000 0.438 225 E N -0.455 119.686 120.200 -0.097 0.000 2.047 225 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 225 E C 2.078 178.638 176.600 -0.066 0.000 0.987 225 E CA 0.936 57.300 56.400 -0.059 0.000 0.799 225 E CB -0.237 29.451 29.700 -0.020 0.000 0.752 225 E HN 0.629 nan 8.360 nan 0.000 0.449 226 Y N 1.251 121.439 120.300 -0.185 0.000 2.145 226 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 226 Y C 1.987 177.729 175.900 -0.265 0.000 1.145 226 Y CA 1.947 59.925 58.100 -0.203 0.000 1.148 226 Y CB -0.238 38.100 38.460 -0.204 0.000 0.981 226 Y HN 0.042 nan 8.280 nan 0.000 0.507 227 I N -0.087 120.308 120.570 -0.291 0.000 2.163 227 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 227 I C 2.190 178.062 176.117 -0.407 0.000 1.085 227 I CA 1.650 62.675 61.300 -0.458 0.000 1.347 227 I CB -0.499 37.357 38.000 -0.240 0.000 1.044 227 I HN 0.225 nan 8.210 nan 0.000 0.408 228 Q N 0.151 119.837 119.800 -0.189 0.000 2.226 228 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 228 Q C 2.143 178.113 176.000 -0.050 0.000 0.975 228 Q CA 1.208 56.992 55.803 -0.032 0.000 0.866 228 Q CB -0.360 28.389 28.738 0.019 0.000 0.915 228 Q HN 0.297 nan 8.270 nan 0.000 0.440 229 R N -0.107 120.260 120.500 -0.223 0.000 2.189 229 R HA -0.030 4.310 4.340 -0.000 0.000 0.218 229 R C 1.223 177.300 176.300 -0.372 0.000 1.074 229 R CA 0.898 56.850 56.100 -0.247 0.000 0.991 229 R CB 0.256 30.376 30.300 -0.299 0.000 0.883 229 R HN -0.062 nan 8.270 nan 0.000 0.457 230 K N 0.152 120.210 120.400 -0.569 0.000 2.243 230 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 230 K C 1.496 177.892 176.600 -0.339 0.000 1.051 230 K CA 1.068 56.975 56.287 -0.634 0.000 0.970 230 K CB 0.236 32.155 32.500 -0.970 0.000 0.755 230 K HN 0.229 nan 8.250 nan 0.000 0.465 231 K N -0.492 119.717 120.400 -0.320 0.000 2.166 231 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 231 K C 0.071 176.296 176.600 -0.625 0.000 1.052 231 K CA 0.555 56.592 56.287 -0.417 0.000 0.969 231 K CB 0.282 32.503 32.500 -0.464 0.000 0.761 231 K HN -0.059 nan 8.250 nan 0.000 0.459 232 F N 2.570 122.459 119.950 -0.101 0.000 2.564 232 F HA 0.258 4.785 4.527 -0.000 0.000 0.361 232 F C -2.380 173.369 175.800 -0.086 0.000 1.161 232 F CA -2.754 55.204 58.000 -0.070 0.000 1.198 232 F CB 0.932 39.895 39.000 -0.062 0.000 1.424 232 F HN -0.179 nan 8.300 nan 0.000 0.517 233 P HA 0.112 nan 4.420 nan 0.000 0.267 233 P C -2.273 175.043 177.300 0.027 0.000 1.209 233 P CA -1.026 62.072 63.100 -0.004 0.000 0.763 233 P CB 1.360 33.054 31.700 -0.009 0.000 0.816 234 P HA -0.190 nan 4.420 nan 0.000 0.213 234 P C 0.386 177.695 177.300 0.015 0.000 1.176 234 P CA 1.643 64.749 63.100 0.010 0.000 0.919 234 P CB -0.181 31.516 31.700 -0.004 0.000 0.791 235 D N -0.257 120.151 120.400 0.012 0.000 2.351 235 D HA -0.041 4.599 4.640 -0.000 0.000 0.251 235 D C -0.316 175.997 176.300 0.021 0.000 1.137 235 D CA -0.301 53.709 54.000 0.015 0.000 0.879 235 D CB -0.155 40.654 40.800 0.015 0.000 1.181 235 D HN 0.012 nan 8.370 nan 0.000 0.448 236 N N 2.042 120.756 118.700 0.024 0.000 2.670 236 N HA -0.003 4.737 4.740 -0.000 0.000 0.296 236 N C -0.161 175.364 175.510 0.026 0.000 1.216 236 N CA -0.245 52.822 53.050 0.028 0.000 1.123 236 N CB 0.145 38.649 38.487 0.028 0.000 1.459 236 N HN 0.410 nan 8.380 nan 0.000 0.509 237 S N 0.744 116.461 115.700 0.029 0.000 2.745 237 S HA 0.666 5.136 4.470 -0.000 0.000 0.292 237 S C 0.106 174.730 174.600 0.040 0.000 1.127 237 S CA -1.121 57.101 58.200 0.037 0.000 1.007 237 S CB 1.332 64.562 63.200 0.050 0.000 1.165 237 S HN 0.337 nan 8.310 nan 0.000 0.544 238 A N 1.620 124.470 122.820 0.051 0.000 2.409 238 A HA 0.603 4.923 4.320 -0.000 0.000 0.267 238 A C -2.375 175.267 177.584 0.097 0.000 1.127 238 A CA -1.323 50.745 52.037 0.052 0.000 0.795 238 A CB -1.073 17.950 19.000 0.038 0.000 1.061 238 A HN 0.623 nan 8.150 nan 0.000 0.502 239 P HA 0.157 nan 4.420 nan 0.000 0.270 239 P C -0.655 176.792 177.300 0.245 0.000 1.223 239 P CA 0.077 63.235 63.100 0.096 0.000 0.785 239 P CB 0.187 31.876 31.700 -0.017 0.000 0.923 240 Y N 0.163 120.486 120.300 0.039 0.000 2.326 240 Y HA 0.414 4.964 4.550 -0.000 0.000 0.333 240 Y C 1.540 177.538 175.900 0.163 0.000 1.240 240 Y CA -0.185 57.996 58.100 0.135 0.000 1.365 240 Y CB -0.079 38.529 38.460 0.246 0.000 1.289 240 Y HN 0.370 nan 8.280 nan 0.000 0.548 241 G N 0.447 109.368 108.800 0.202 0.000 2.476 241 G HA2 0.557 4.517 3.960 -0.000 0.000 0.286 241 G HA3 0.557 4.517 3.960 -0.000 0.000 0.286 241 G C -1.140 173.743 174.900 -0.028 0.000 1.177 241 G CA -0.379 44.772 45.100 0.084 0.000 0.870 241 G HN 0.795 nan 8.290 nan 0.000 0.528 242 A N 1.469 124.196 122.820 -0.155 0.000 2.337 242 A HA 0.926 5.246 4.320 -0.000 0.000 0.329 242 A C -0.149 177.317 177.584 -0.197 0.000 1.146 242 A CA -0.744 51.038 52.037 -0.426 0.000 0.800 242 A CB 1.351 20.074 19.000 -0.462 0.000 1.220 242 A HN 0.539 nan 8.150 nan 0.000 0.472 243 R N 0.199 120.604 120.500 -0.158 0.000 2.566 243 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 243 R C -2.339 174.049 176.300 0.147 0.000 1.071 243 R CA -0.492 55.604 56.100 -0.006 0.000 0.915 243 R CB 1.464 31.762 30.300 -0.002 0.000 1.228 243 R HN 0.812 nan 8.270 nan 0.000 0.449 244 Y N 1.779 122.079 120.300 -0.001 0.000 2.389 244 Y HA 0.126 4.676 4.550 -0.000 0.000 0.333 244 Y C 0.356 176.294 175.900 0.063 0.000 1.168 244 Y CA -0.327 57.811 58.100 0.063 0.000 1.383 244 Y CB 0.618 39.110 38.460 0.052 0.000 1.146 244 Y HN 0.343 nan 8.280 nan 0.000 0.503 245 V N 2.812 122.639 119.914 -0.144 0.000 2.594 245 V HA -0.077 4.043 4.120 -0.000 0.000 0.253 245 V C 1.802 177.764 176.094 -0.219 0.000 1.069 245 V CA 2.309 64.527 62.300 -0.136 0.000 1.082 245 V CB -0.873 30.885 31.823 -0.109 0.000 0.680 245 V HN 1.230 nan 8.190 nan 0.000 0.469 246 G N -0.076 108.402 108.800 -0.536 0.000 2.136 246 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 246 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 246 G C 0.266 175.066 174.900 -0.167 0.000 0.989 246 G CA 0.371 45.235 45.100 -0.394 0.000 0.682 246 G HN 0.612 nan 8.290 nan 0.000 0.522 247 S N -0.385 115.205 115.700 -0.183 0.000 2.789 247 S HA 0.565 5.035 4.470 -0.000 0.000 0.286 247 S C 1.175 175.675 174.600 -0.167 0.000 1.153 247 S CA 0.382 58.517 58.200 -0.109 0.000 1.084 247 S CB 0.887 64.037 63.200 -0.084 0.000 1.036 247 S HN 0.454 nan 8.310 nan 0.000 0.484 248 M N 4.714 124.227 119.600 -0.144 0.000 2.089 248 M HA -0.121 4.359 4.480 -0.000 0.000 0.257 248 M C 1.249 177.308 176.300 -0.402 0.000 1.071 248 M CA 2.315 57.439 55.300 -0.294 0.000 1.096 248 M CB -0.316 32.180 32.600 -0.174 0.000 1.330 248 M HN 0.606 nan 8.290 nan 0.000 0.403 249 V N 0.775 120.496 119.914 -0.321 0.000 2.392 249 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 249 V C 2.646 178.517 176.094 -0.372 0.000 1.059 249 V CA 1.942 63.974 62.300 -0.448 0.000 1.051 249 V CB -1.590 30.019 31.823 -0.357 0.000 0.658 249 V HN 0.682 nan 8.190 nan 0.000 0.455 250 A N -0.562 122.116 122.820 -0.236 0.000 1.929 250 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 250 A C 2.046 179.548 177.584 -0.137 0.000 1.176 250 A CA 1.576 53.530 52.037 -0.139 0.000 0.628 250 A CB -0.420 18.520 19.000 -0.099 0.000 0.816 250 A HN 0.520 nan 8.150 nan 0.000 0.444 251 D N -0.253 120.007 120.400 -0.232 0.000 2.183 251 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 251 D C 2.016 178.159 176.300 -0.262 0.000 0.969 251 D CA 1.225 55.103 54.000 -0.204 0.000 0.842 251 D CB -0.043 40.642 40.800 -0.192 0.000 0.957 251 D HN 0.227 nan 8.370 nan 0.000 0.484 252 V N 0.574 120.226 119.914 -0.436 0.000 2.548 252 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 252 V C 2.255 178.256 176.094 -0.155 0.000 1.055 252 V CA 1.392 63.483 62.300 -0.349 0.000 1.065 252 V CB -0.472 31.079 31.823 -0.454 0.000 0.681 252 V HN 0.191 nan 8.190 nan 0.000 0.462 253 H N 0.697 119.634 119.070 -0.221 0.000 2.357 253 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 253 H C 2.463 177.795 175.328 0.007 0.000 1.082 253 H CA 2.101 58.124 56.048 -0.041 0.000 1.342 253 H CB -0.071 29.688 29.762 -0.005 0.000 1.389 253 H HN 0.233 nan 8.280 nan 0.000 0.511 254 R N -0.354 120.125 120.500 -0.035 0.000 2.091 254 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 254 R C 1.743 178.044 176.300 0.001 0.000 1.136 254 R CA 1.965 58.046 56.100 -0.032 0.000 0.959 254 R CB -0.356 29.943 30.300 -0.002 0.000 0.856 254 R HN 0.376 nan 8.270 nan 0.000 0.437 255 T N 1.976 116.537 114.554 0.011 0.000 2.684 255 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 255 T C 1.726 176.436 174.700 0.016 0.000 1.036 255 T CA 1.384 63.517 62.100 0.056 0.000 1.148 255 T CB -0.298 68.612 68.868 0.069 0.000 0.863 255 T HN 0.204 nan 8.240 nan 0.000 0.436 256 L N 1.178 122.376 121.223 -0.041 0.000 2.046 256 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 256 L C 2.368 179.185 176.870 -0.087 0.000 1.077 256 L CA 1.574 56.380 54.840 -0.057 0.000 0.747 256 L CB -0.584 41.441 42.059 -0.057 0.000 0.896 256 L HN 0.084 nan 8.230 nan 0.000 0.432 257 V N -1.632 118.193 119.914 -0.149 0.000 2.407 257 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 257 V C 1.939 178.050 176.094 0.028 0.000 1.041 257 V CA 1.770 64.009 62.300 -0.101 0.000 1.040 257 V CB -0.550 31.163 31.823 -0.183 0.000 0.671 257 V HN 0.613 nan 8.190 nan 0.000 0.455 258 Y N 0.392 120.641 120.300 -0.085 0.000 2.444 258 Y HA 0.521 5.071 4.550 -0.000 0.000 0.249 258 Y C 0.995 176.870 175.900 -0.041 0.000 1.134 258 Y CA 0.356 58.423 58.100 -0.055 0.000 1.261 258 Y CB 0.645 39.076 38.460 -0.048 0.000 1.143 258 Y HN 0.291 nan 8.280 nan 0.000 0.523 259 G N 0.268 109.069 108.800 0.002 0.000 2.746 259 G HA2 0.358 4.318 3.960 -0.000 0.000 0.685 259 G HA3 0.358 4.318 3.960 -0.000 0.000 0.685 259 G C 0.014 174.948 174.900 0.057 0.000 1.350 259 G CA -0.429 44.651 45.100 -0.033 0.000 0.837 259 G HN 1.338 nan 8.290 nan 0.000 0.564 260 G N -1.030 107.820 108.800 0.083 0.000 2.306 260 G HA2 0.486 4.446 3.960 -0.000 0.000 0.262 260 G HA3 0.486 4.446 3.960 -0.000 0.000 0.262 260 G C -0.768 174.268 174.900 0.226 0.000 1.263 260 G CA 0.086 45.294 45.100 0.180 0.000 1.088 260 G HN 2.259 nan 8.290 nan 0.000 0.489 261 I N -0.451 120.297 120.570 0.296 0.000 2.656 261 I HA 0.725 4.895 4.170 -0.000 0.000 0.292 261 I C -1.508 174.805 176.117 0.325 0.000 1.144 261 I CA -1.178 60.289 61.300 0.277 0.000 1.038 261 I CB 1.710 39.866 38.000 0.261 0.000 1.244 261 I HN 0.759 nan 8.210 nan 0.000 0.420 262 F N 8.419 128.455 119.950 0.142 0.000 2.480 262 F HA 0.765 5.292 4.527 -0.000 0.000 0.329 262 F C -1.265 174.619 175.800 0.140 0.000 1.091 262 F CA -0.613 57.481 58.000 0.157 0.000 0.972 262 F CB 1.633 40.712 39.000 0.132 0.000 1.150 262 F HN 0.298 nan 8.300 nan 0.000 0.467 263 M N 6.688 125.884 119.600 -0.673 0.000 2.324 263 M HA 0.272 4.752 4.480 -0.000 0.000 0.288 263 M C -1.974 173.970 176.300 -0.592 0.000 1.097 263 M CA -0.615 54.393 55.300 -0.486 0.000 0.928 263 M CB 2.476 34.921 32.600 -0.258 0.000 1.648 263 M HN 0.639 nan 8.290 nan 0.000 0.460 264 Y N 4.339 124.424 120.300 -0.359 0.000 2.513 264 Y HA 0.407 4.957 4.550 -0.000 0.000 0.341 264 Y C -2.598 173.275 175.900 -0.046 0.000 1.075 264 Y CA -1.908 56.108 58.100 -0.140 0.000 1.190 264 Y CB 0.841 39.297 38.460 -0.007 0.000 1.111 264 Y HN 0.348 nan 8.280 nan 0.000 0.644 265 P HA 0.297 nan 4.420 nan 0.000 0.275 265 P C -0.400 176.971 177.300 0.118 0.000 1.266 265 P CA -0.261 62.861 63.100 0.035 0.000 0.793 265 P CB 1.195 32.863 31.700 -0.054 0.000 1.074 266 A N 1.201 124.085 122.820 0.107 0.000 2.351 266 A HA 0.442 4.762 4.320 -0.000 0.000 0.257 266 A C 0.518 178.152 177.584 0.083 0.000 1.087 266 A CA -0.037 52.060 52.037 0.100 0.000 0.798 266 A CB -0.631 18.412 19.000 0.072 0.000 1.033 266 A HN 0.825 nan 8.150 nan 0.000 0.488 267 N N -0.219 118.498 118.700 0.028 0.000 3.600 267 N HA 0.268 5.008 4.740 -0.000 0.000 0.348 267 N C 0.543 176.025 175.510 -0.048 0.000 1.649 267 N CA -0.034 53.000 53.050 -0.027 0.000 0.710 267 N CB 0.214 38.597 38.487 -0.172 0.000 2.380 267 N HN 0.469 nan 8.380 nan 0.000 0.631 268 K N 0.110 120.457 120.400 -0.088 0.000 2.005 268 K HA 0.134 4.454 4.320 -0.000 0.000 0.206 268 K C 1.345 177.916 176.600 -0.049 0.000 1.044 268 K CA 0.801 57.056 56.287 -0.055 0.000 0.942 268 K CB -0.275 32.196 32.500 -0.049 0.000 0.727 268 K HN 0.331 nan 8.250 nan 0.000 0.439 269 K N 0.431 120.784 120.400 -0.078 0.000 2.280 269 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 269 K C -0.024 176.560 176.600 -0.026 0.000 1.047 269 K CA 0.874 57.135 56.287 -0.045 0.000 0.942 269 K CB 0.144 32.615 32.500 -0.049 0.000 0.739 269 K HN 0.083 nan 8.250 nan 0.000 0.457 270 S N 0.939 116.619 115.700 -0.035 0.000 2.216 270 S HA 0.158 4.628 4.470 -0.000 0.000 0.156 270 S C -2.143 172.470 174.600 0.022 0.000 1.665 270 S CA -0.934 57.272 58.200 0.011 0.000 1.262 270 S CB 1.430 64.666 63.200 0.060 0.000 1.207 270 S HN 0.082 nan 8.310 nan 0.000 0.427 271 P HA -0.042 nan 4.420 nan 0.000 0.228 271 P C 0.393 177.710 177.300 0.029 0.000 1.151 271 P CA 0.879 63.991 63.100 0.020 0.000 0.770 271 P CB 0.249 31.956 31.700 0.013 0.000 0.786 272 K N -0.340 120.078 120.400 0.030 0.000 2.676 272 K HA 0.395 4.715 4.320 -0.000 0.000 0.205 272 K C 0.384 177.008 176.600 0.040 0.000 1.084 272 K CA 0.087 56.391 56.287 0.028 0.000 1.057 272 K CB 0.599 33.108 32.500 0.015 0.000 0.791 272 K HN 0.099 nan 8.250 nan 0.000 0.484 273 G N 1.246 110.090 108.800 0.074 0.000 2.796 273 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.571 273 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.571 273 G C -0.073 174.856 174.900 0.049 0.000 1.370 273 G CA 0.030 45.204 45.100 0.124 0.000 0.856 273 G HN 0.240 nan 8.290 nan 0.000 0.538 274 K N -1.045 119.309 120.400 -0.076 0.000 2.367 274 K HA 0.302 4.622 4.320 -0.000 0.000 0.198 274 K C 1.217 177.698 176.600 -0.199 0.000 1.132 274 K CA -0.182 55.994 56.287 -0.184 0.000 0.941 274 K CB 0.002 32.273 32.500 -0.381 0.000 1.052 274 K HN 0.504 nan 8.250 nan 0.000 0.507 275 L N 3.337 124.397 121.223 -0.271 0.000 2.453 275 L HA 0.168 4.507 4.340 -0.000 0.000 0.272 275 L C 0.124 176.933 176.870 -0.101 0.000 1.182 275 L CA -0.424 54.325 54.840 -0.152 0.000 0.858 275 L CB 0.421 42.415 42.059 -0.108 0.000 1.120 275 L HN 0.072 nan 8.230 nan 0.000 0.474 276 R N 1.218 121.645 120.500 -0.122 0.000 2.441 276 R HA 0.142 4.482 4.340 -0.000 0.000 0.284 276 R C 0.693 176.818 176.300 -0.292 0.000 1.070 276 R CA -0.459 55.492 56.100 -0.249 0.000 1.047 276 R CB 0.762 30.772 30.300 -0.484 0.000 1.016 276 R HN 0.474 nan 8.270 nan 0.000 0.477 277 L N 2.981 124.053 121.223 -0.251 0.000 2.005 277 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 277 L C 1.443 178.204 176.870 -0.182 0.000 1.072 277 L CA 1.797 56.538 54.840 -0.166 0.000 0.744 277 L CB -0.410 41.587 42.059 -0.103 0.000 0.895 277 L HN 0.696 nan 8.230 nan 0.000 0.433 278 L N -1.207 119.851 121.223 -0.275 0.000 2.056 278 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 278 L C 1.921 178.745 176.870 -0.077 0.000 1.078 278 L CA 1.541 56.300 54.840 -0.135 0.000 0.749 278 L CB -0.625 41.391 42.059 -0.071 0.000 0.901 278 L HN 0.516 nan 8.230 nan 0.000 0.433 279 Y N -3.100 117.211 120.300 0.017 0.000 2.584 279 Y HA 0.387 4.937 4.550 -0.000 0.000 0.254 279 Y C 1.383 177.296 175.900 0.022 0.000 1.177 279 Y CA -0.569 57.544 58.100 0.022 0.000 1.216 279 Y CB -0.257 38.203 38.460 -0.000 0.000 1.172 279 Y HN 0.071 nan 8.280 nan 0.000 0.529 280 E N -0.835 119.364 120.200 -0.003 0.000 3.454 280 E HA 0.084 4.434 4.350 -0.000 0.000 0.208 280 E C 1.381 177.976 176.600 -0.008 0.000 1.153 280 E CA 0.616 57.031 56.400 0.025 0.000 1.553 280 E CB -0.294 29.422 29.700 0.027 0.000 1.423 280 E HN 0.288 nan 8.360 nan 0.000 0.662 281 C N 1.470 120.750 119.300 -0.033 0.000 2.462 281 C HA -0.046 4.413 4.460 -0.000 0.000 0.278 281 C C 2.402 177.403 174.990 0.018 0.000 1.253 281 C CA 1.141 60.160 59.018 0.002 0.000 1.713 281 C CB -1.191 26.544 27.740 -0.010 0.000 2.049 281 C HN 0.459 nan 8.230 nan 0.000 0.477 282 N N 0.808 119.513 118.700 0.008 0.000 2.084 282 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 282 N C -1.071 174.468 175.510 0.049 0.000 1.030 282 N CA 1.377 54.450 53.050 0.039 0.000 0.849 282 N CB -0.708 37.806 38.487 0.045 0.000 1.012 282 N HN 0.436 nan 8.380 nan 0.000 0.423 283 P HA -0.103 nan 4.420 nan 0.000 0.216 283 P C 1.141 178.481 177.300 0.067 0.000 1.153 283 P CA 1.154 64.254 63.100 -0.000 0.000 0.848 283 P CB 0.123 31.789 31.700 -0.056 0.000 0.787 284 M N -1.295 118.334 119.600 0.048 0.000 2.319 284 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 284 M C 2.031 178.375 176.300 0.073 0.000 1.068 284 M CA 1.398 56.730 55.300 0.053 0.000 1.118 284 M CB -1.811 30.780 32.600 -0.015 0.000 1.395 284 M HN -0.106 nan 8.290 nan 0.000 0.435 285 A N -0.843 122.025 122.820 0.080 0.000 1.897 285 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 285 A C 2.143 179.778 177.584 0.085 0.000 1.181 285 A CA 1.002 53.084 52.037 0.075 0.000 0.620 285 A CB -1.004 18.040 19.000 0.073 0.000 0.821 285 A HN 0.457 nan 8.150 nan 0.000 0.443 286 Y N 0.591 120.892 120.300 0.002 0.000 2.181 286 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 286 Y C 2.337 178.238 175.900 0.001 0.000 1.146 286 Y CA 1.954 60.053 58.100 -0.003 0.000 1.164 286 Y CB -0.186 38.260 38.460 -0.023 0.000 0.982 286 Y HN 0.076 nan 8.280 nan 0.000 0.515 287 V N -0.057 119.933 119.914 0.126 0.000 2.295 287 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 287 V C 2.437 178.528 176.094 -0.005 0.000 1.049 287 V CA 1.960 64.297 62.300 0.063 0.000 1.024 287 V CB -0.640 31.264 31.823 0.135 0.000 0.648 287 V HN 0.418 nan 8.190 nan 0.000 0.447 288 M N -0.393 119.216 119.600 0.016 0.000 2.080 288 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 288 M C 2.233 178.509 176.300 -0.040 0.000 1.068 288 M CA 1.769 57.070 55.300 0.002 0.000 1.109 288 M CB -1.150 31.464 32.600 0.024 0.000 1.342 288 M HN 0.458 nan 8.290 nan 0.000 0.405 289 E N -0.483 119.671 120.200 -0.076 0.000 2.077 289 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 289 E C 1.937 178.449 176.600 -0.146 0.000 0.989 289 E CA 0.765 57.101 56.400 -0.106 0.000 0.800 289 E CB -0.048 29.579 29.700 -0.122 0.000 0.746 289 E HN 0.318 nan 8.360 nan 0.000 0.452 290 K N 0.303 120.568 120.400 -0.225 0.000 2.283 290 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 290 K C 1.674 178.215 176.600 -0.098 0.000 1.048 290 K CA 0.717 56.885 56.287 -0.199 0.000 0.948 290 K CB -0.014 32.329 32.500 -0.261 0.000 0.742 290 K HN 0.056 nan 8.250 nan 0.000 0.458 291 A N -0.137 122.640 122.820 -0.072 0.000 2.251 291 A HA 0.284 4.604 4.320 -0.000 0.000 0.209 291 A C 1.232 178.794 177.584 -0.035 0.000 1.187 291 A CA 0.910 52.922 52.037 -0.042 0.000 0.823 291 A CB -0.031 18.953 19.000 -0.026 0.000 0.846 291 A HN 0.323 nan 8.150 nan 0.000 0.486 292 G N -2.132 106.643 108.800 -0.041 0.000 2.131 292 G HA2 0.050 4.010 3.960 -0.000 0.000 0.223 292 G HA3 0.050 4.010 3.960 -0.000 0.000 0.223 292 G C 0.579 175.468 174.900 -0.019 0.000 0.990 292 G CA 0.230 45.312 45.100 -0.030 0.000 0.671 292 G HN 1.315 nan 8.290 nan 0.000 0.521 293 G N -1.152 107.638 108.800 -0.017 0.000 2.887 293 G HA2 0.812 4.772 3.960 -0.000 0.000 0.277 293 G HA3 0.812 4.772 3.960 -0.000 0.000 0.277 293 G C -0.386 174.512 174.900 -0.002 0.000 1.346 293 G CA -1.101 43.998 45.100 -0.002 0.000 1.058 293 G HN 0.640 nan 8.290 nan 0.000 0.535 294 L N -0.476 120.752 121.223 0.010 0.000 2.354 294 L HA 0.737 5.077 4.340 -0.000 0.000 0.269 294 L C -0.208 176.672 176.870 0.017 0.000 1.005 294 L CA -1.107 53.736 54.840 0.005 0.000 0.819 294 L CB 2.441 44.500 42.059 0.001 0.000 1.311 294 L HN 0.626 nan 8.230 nan 0.000 0.423 295 A N 1.140 123.967 122.820 0.012 0.000 2.457 295 A HA 0.662 4.982 4.320 -0.000 0.000 0.283 295 A C -0.653 176.933 177.584 0.003 0.000 1.166 295 A CA -0.376 51.675 52.037 0.024 0.000 0.740 295 A CB 1.635 20.657 19.000 0.038 0.000 1.181 295 A HN 0.583 nan 8.150 nan 0.000 0.446 296 T N 0.109 114.653 114.554 -0.016 0.000 2.916 296 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 296 T C 0.894 175.548 174.700 -0.077 0.000 1.064 296 T CA 0.291 62.358 62.100 -0.055 0.000 1.011 296 T CB 1.785 70.598 68.868 -0.091 0.000 1.152 296 T HN 0.345 nan 8.240 nan 0.000 0.510 297 T N 1.440 115.930 114.554 -0.108 0.000 3.067 297 T HA 0.326 4.676 4.350 -0.000 0.000 0.257 297 T C 1.442 175.985 174.700 -0.263 0.000 1.105 297 T CA 1.259 63.284 62.100 -0.124 0.000 1.104 297 T CB -0.394 68.416 68.868 -0.097 0.000 0.925 297 T HN 1.139 nan 8.240 nan 0.000 0.498 298 G N 0.963 109.538 108.800 -0.375 0.000 2.307 298 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.210 298 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.210 298 G C 1.055 175.569 174.900 -0.643 0.000 1.005 298 G CA 0.273 44.875 45.100 -0.829 0.000 0.634 298 G HN 0.386 nan 8.290 nan 0.000 0.496 299 K N 0.730 120.924 120.400 -0.343 0.000 2.399 299 K HA 0.260 4.580 4.320 -0.000 0.000 0.196 299 K C 0.841 177.373 176.600 -0.114 0.000 1.117 299 K CA 1.232 57.406 56.287 -0.188 0.000 0.965 299 K CB 1.056 33.483 32.500 -0.122 0.000 0.983 299 K HN 0.777 nan 8.250 nan 0.000 0.531 300 E N -0.162 119.974 120.200 -0.108 0.000 2.423 300 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 300 E C -1.397 175.170 176.600 -0.055 0.000 1.030 300 E CA -0.830 55.531 56.400 -0.064 0.000 0.812 300 E CB 1.327 31.002 29.700 -0.042 0.000 1.313 300 E HN -0.104 nan 8.360 nan 0.000 0.456 301 A N 1.450 124.251 122.820 -0.032 0.000 2.511 301 A HA 0.235 4.555 4.320 -0.000 0.000 0.242 301 A C 1.201 178.781 177.584 -0.006 0.000 1.069 301 A CA -0.046 51.981 52.037 -0.017 0.000 0.763 301 A CB 0.403 19.400 19.000 -0.004 0.000 1.001 301 A HN 0.474 nan 8.150 nan 0.000 0.498 302 V N 3.254 123.169 119.914 0.002 0.000 2.343 302 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 302 V C 2.283 178.396 176.094 0.032 0.000 1.051 302 V CA 2.173 64.481 62.300 0.013 0.000 1.036 302 V CB -0.781 31.056 31.823 0.024 0.000 0.654 302 V HN 0.827 nan 8.190 nan 0.000 0.451 303 L N -0.225 121.027 121.223 0.048 0.000 2.456 303 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 303 L C 1.515 178.425 176.870 0.068 0.000 1.148 303 L CA 0.934 55.820 54.840 0.077 0.000 0.825 303 L CB -0.437 41.682 42.059 0.100 0.000 0.937 303 L HN 0.375 nan 8.230 nan 0.000 0.450 304 D N -0.177 120.247 120.400 0.040 0.000 2.369 304 D HA 0.223 4.862 4.640 -0.000 0.000 0.211 304 D C 0.720 177.032 176.300 0.019 0.000 1.077 304 D CA 0.168 54.187 54.000 0.031 0.000 0.842 304 D CB 0.608 41.420 40.800 0.020 0.000 0.947 304 D HN 0.238 nan 8.370 nan 0.000 0.509 305 I N 1.489 122.069 120.570 0.016 0.000 2.496 305 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 305 I C 0.209 176.328 176.117 0.002 0.000 1.080 305 I CA -0.310 60.992 61.300 0.004 0.000 1.404 305 I CB 1.427 39.426 38.000 -0.002 0.000 1.403 305 I HN -0.368 nan 8.210 nan 0.000 0.539 306 V N 8.902 128.811 119.914 -0.009 0.000 2.348 306 V HA 0.238 4.358 4.120 -0.000 0.000 0.270 306 V C -1.626 174.451 176.094 -0.028 0.000 1.037 306 V CA -1.421 60.867 62.300 -0.021 0.000 0.872 306 V CB 0.663 32.472 31.823 -0.023 0.000 1.002 306 V HN 0.648 nan 8.190 nan 0.000 0.464 307 P HA 0.261 nan 4.420 nan 0.000 0.272 307 P C 0.137 177.411 177.300 -0.043 0.000 1.240 307 P CA -0.078 62.997 63.100 -0.042 0.000 0.791 307 P CB 1.462 33.130 31.700 -0.053 0.000 0.978 308 T N -1.789 112.743 114.554 -0.036 0.000 2.980 308 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 308 T C -0.209 174.476 174.700 -0.025 0.000 0.962 308 T CA 0.518 62.602 62.100 -0.028 0.000 0.932 308 T CB 0.063 68.921 68.868 -0.017 0.000 1.188 308 T HN 0.491 nan 8.240 nan 0.000 0.500 309 D N 0.811 121.195 120.400 -0.026 0.000 2.646 309 D HA 0.308 4.948 4.640 -0.000 0.000 0.245 309 D C 1.148 177.413 176.300 -0.058 0.000 1.099 309 D CA -0.809 53.182 54.000 -0.017 0.000 0.849 309 D CB 1.262 42.071 40.800 0.015 0.000 1.448 309 D HN 0.212 nan 8.370 nan 0.000 0.489 310 I N 0.628 121.136 120.570 -0.103 0.000 2.614 310 I HA -0.035 4.135 4.170 -0.000 0.000 0.258 310 I C 0.549 176.452 176.117 -0.356 0.000 1.189 310 I CA 0.927 62.092 61.300 -0.225 0.000 1.462 310 I CB -0.110 37.720 38.000 -0.284 0.000 1.092 310 I HN 0.287 nan 8.210 nan 0.000 0.442 311 H N 1.723 120.821 119.070 0.047 0.000 2.488 311 H HA 0.307 4.863 4.556 -0.000 0.000 0.294 311 H C 0.089 175.405 175.328 -0.020 0.000 1.088 311 H CA -0.296 55.785 56.048 0.056 0.000 1.086 311 H CB -0.043 29.778 29.762 0.098 0.000 1.569 311 H HN 0.537 nan 8.280 nan 0.000 0.548 312 Q N 1.693 121.487 119.800 -0.011 0.000 2.364 312 Q HA 0.104 4.444 4.340 -0.000 0.000 0.267 312 Q C -0.187 175.780 176.000 -0.055 0.000 0.999 312 Q CA -0.032 55.757 55.803 -0.023 0.000 0.886 312 Q CB 0.829 29.541 28.738 -0.042 0.000 1.243 312 Q HN 0.350 nan 8.270 nan 0.000 0.415 313 R N 1.277 121.760 120.500 -0.028 0.000 2.596 313 R HA 0.814 5.153 4.340 -0.000 0.000 0.267 313 R C -1.171 175.110 176.300 -0.032 0.000 1.026 313 R CA -0.470 55.607 56.100 -0.039 0.000 1.087 313 R CB 1.719 32.009 30.300 -0.017 0.000 1.132 313 R HN 0.681 nan 8.270 nan 0.000 0.531 314 A N 1.837 124.640 122.820 -0.029 0.000 2.566 314 A HA 0.515 4.835 4.320 -0.000 0.000 0.297 314 A C -2.792 174.801 177.584 0.015 0.000 1.059 314 A CA -1.555 50.475 52.037 -0.011 0.000 0.691 314 A CB 1.729 20.716 19.000 -0.021 0.000 1.282 314 A HN 0.383 nan 8.150 nan 0.000 0.401 315 P HA 0.614 nan 4.420 nan 0.000 0.274 315 P C -0.671 176.658 177.300 0.049 0.000 1.231 315 P CA -0.138 63.000 63.100 0.063 0.000 0.790 315 P CB 0.850 32.570 31.700 0.032 0.000 0.951 316 I N 1.733 122.354 120.570 0.085 0.000 2.775 316 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 316 I C -1.741 174.421 176.117 0.076 0.000 1.287 316 I CA -0.909 60.440 61.300 0.082 0.000 1.029 316 I CB 1.420 39.500 38.000 0.133 0.000 1.282 316 I HN 0.182 nan 8.210 nan 0.000 0.426 317 I N 7.988 128.587 120.570 0.048 0.000 2.512 317 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 317 I C -1.381 174.781 176.117 0.075 0.000 1.069 317 I CA -0.605 60.715 61.300 0.032 0.000 1.056 317 I CB 1.901 39.872 38.000 -0.048 0.000 1.229 317 I HN 0.392 nan 8.210 nan 0.000 0.429 318 L N 4.197 125.509 121.223 0.148 0.000 2.415 318 L HA 1.159 5.499 4.340 -0.000 0.000 0.256 318 L C -0.160 176.798 176.870 0.146 0.000 1.010 318 L CA -0.302 54.617 54.840 0.133 0.000 0.826 318 L CB 1.754 43.903 42.059 0.151 0.000 1.405 318 L HN 0.750 nan 8.230 nan 0.000 0.410 319 G N -0.561 108.300 108.800 0.101 0.000 2.302 319 G HA2 0.222 4.182 3.960 -0.000 0.000 0.264 319 G HA3 0.222 4.182 3.960 -0.000 0.000 0.264 319 G C -1.196 173.746 174.900 0.070 0.000 1.335 319 G CA -0.438 44.723 45.100 0.102 0.000 0.982 319 G HN 0.821 nan 8.290 nan 0.000 0.473 320 S N 2.905 118.650 115.700 0.076 0.000 2.558 320 S HA 0.267 4.737 4.470 -0.000 0.000 0.293 320 S C -0.593 174.037 174.600 0.051 0.000 1.292 320 S CA 0.257 58.489 58.200 0.055 0.000 1.063 320 S CB 1.455 64.692 63.200 0.061 0.000 0.831 320 S HN 0.562 nan 8.310 nan 0.000 0.499 321 P HA -0.186 nan 4.420 nan 0.000 0.215 321 P C 0.953 178.274 177.300 0.035 0.000 1.157 321 P CA 1.354 64.469 63.100 0.025 0.000 0.874 321 P CB 0.180 31.888 31.700 0.014 0.000 0.790 322 E N -0.400 119.828 120.200 0.047 0.000 2.110 322 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 322 E C 1.824 178.478 176.600 0.090 0.000 0.988 322 E CA 0.952 57.389 56.400 0.062 0.000 0.804 322 E CB -0.311 29.428 29.700 0.065 0.000 0.745 322 E HN 0.338 nan 8.360 nan 0.000 0.458 323 D N 0.225 120.697 120.400 0.119 0.000 2.123 323 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 323 D C 2.113 178.441 176.300 0.047 0.000 0.976 323 D CA 0.780 54.881 54.000 0.167 0.000 0.831 323 D CB 0.002 40.953 40.800 0.251 0.000 0.974 323 D HN 0.039 nan 8.370 nan 0.000 0.469 324 V N 1.297 121.221 119.914 0.018 0.000 2.427 324 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 324 V C 2.501 178.568 176.094 -0.046 0.000 1.051 324 V CA 1.639 63.913 62.300 -0.043 0.000 1.048 324 V CB -0.690 31.126 31.823 -0.011 0.000 0.666 324 V HN 0.194 nan 8.190 nan 0.000 0.456 325 T N -0.415 114.136 114.554 -0.005 0.000 2.777 325 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 325 T C 1.871 176.578 174.700 0.012 0.000 1.040 325 T CA 1.722 63.826 62.100 0.005 0.000 1.141 325 T CB -0.202 68.678 68.868 0.019 0.000 0.868 325 T HN 0.654 nan 8.240 nan 0.000 0.444 326 E N 0.521 120.738 120.200 0.029 0.000 2.118 326 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 326 E C 2.128 178.741 176.600 0.021 0.000 0.992 326 E CA 0.926 57.365 56.400 0.065 0.000 0.804 326 E CB -0.166 29.627 29.700 0.155 0.000 0.741 326 E HN 0.316 nan 8.360 nan 0.000 0.458 327 L N 0.701 121.833 121.223 -0.153 0.000 2.109 327 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 327 L C 2.047 178.936 176.870 0.030 0.000 1.086 327 L CA 1.363 56.052 54.840 -0.252 0.000 0.760 327 L CB -0.339 41.376 42.059 -0.575 0.000 0.910 327 L HN 0.215 nan 8.230 nan 0.000 0.437 328 L N -0.556 120.689 121.223 0.037 0.000 2.083 328 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 328 L C 2.483 179.422 176.870 0.116 0.000 1.083 328 L CA 1.328 56.224 54.840 0.094 0.000 0.752 328 L CB -0.537 41.531 42.059 0.016 0.000 0.899 328 L HN 0.374 nan 8.230 nan 0.000 0.433 329 E N 0.201 120.446 120.200 0.075 0.000 2.150 329 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 329 E C 2.215 178.870 176.600 0.092 0.000 0.985 329 E CA 1.089 57.532 56.400 0.071 0.000 0.814 329 E CB -0.042 29.689 29.700 0.053 0.000 0.752 329 E HN 0.555 nan 8.360 nan 0.000 0.466 330 I N -0.067 120.560 120.570 0.095 0.000 2.500 330 I HA -0.211 3.959 4.170 -0.000 0.000 0.252 330 I C 1.908 178.101 176.117 0.127 0.000 1.142 330 I CA 0.799 62.165 61.300 0.110 0.000 1.451 330 I CB -0.175 37.852 38.000 0.045 0.000 1.093 330 I HN 0.048 nan 8.210 nan 0.000 0.430 331 Y N 1.482 121.810 120.300 0.047 0.000 2.200 331 Y HA -0.248 4.301 4.550 -0.000 0.000 0.290 331 Y C 2.747 178.688 175.900 0.068 0.000 1.137 331 Y CA 1.607 59.726 58.100 0.031 0.000 1.163 331 Y CB -0.338 38.108 38.460 -0.023 0.000 0.988 331 Y HN 0.164 nan 8.280 nan 0.000 0.518 332 Q N -0.075 119.848 119.800 0.205 0.000 2.124 332 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 332 Q C 2.215 178.268 176.000 0.088 0.000 0.977 332 Q CA 1.757 57.633 55.803 0.122 0.000 0.850 332 Q CB -0.165 28.621 28.738 0.080 0.000 0.901 332 Q HN 0.416 nan 8.270 nan 0.000 0.429 333 K N 0.308 120.760 120.400 0.086 0.000 2.097 333 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 333 K C 0.583 177.137 176.600 -0.077 0.000 1.050 333 K CA 1.223 57.506 56.287 -0.006 0.000 0.938 333 K CB 0.051 32.528 32.500 -0.037 0.000 0.718 333 K HN 0.257 nan 8.250 nan 0.000 0.442 334 H N -0.114 118.947 119.070 -0.016 0.000 2.610 334 H HA 0.369 4.925 4.556 -0.000 0.000 0.302 334 H C -0.364 174.967 175.328 0.006 0.000 1.063 334 H CA 0.202 56.237 56.048 -0.023 0.000 1.159 334 H CB 0.616 30.338 29.762 -0.066 0.000 1.427 334 H HN 0.316 nan 8.280 nan 0.000 0.553 335 A N 0.000 122.876 122.820 0.094 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.083 52.037 0.077 0.000 0.836 335 A CB 0.000 19.061 19.000 0.101 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486