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 2ra1_1_A DATA FIRST_RESID 32 DATA SEQUENCE TDVATVVSQA KAQMKEAYYT YSHTVTETGQ FPDIKDVYAA YNKAKQAYAN DATA SEQUENCE AVAVVNKAGG AKKDAYLADL QAIYETYVFK ANPKSGEARV ATYIDAYNYA DATA SEQUENCE TKLDKMRQEL KAAVDAKDLK KAEELYHKIS YELKTRTVIL DRVYGQSTRE DATA SEQUENCE LLRSTFKADA QALRDRLIYD ITVAMKAREA QDAVKAGNLD KAKAALDQVN DATA SEQUENCE QYVSKVTDAF KAELQKAAQD AKAAYEAALT PKVESVSAID STSFKVTFTK DATA SEQUENCE PVDKATAIPK NFSITLKGTE TKLYPKSVEV SESGLTATVT LYDTLVDGKT DATA SEQUENCE YTVVTSGLKD TAGKEFETST NEFTYNKPVP ASITFNFNKL PEDSAVDLTK DATA SEQUENCE YVTVKDAAGN VIKSGFELEF TSSEKLTQGK FINTTGKKSV IVNATVKGTN DATA SEQUENCE VTTGNVILAV ED 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.678 174.700 -0.037 0.000 1.109 32 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 32 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 33 D N 3.315 123.696 120.400 -0.032 0.000 2.414 33 D HA 0.186 4.828 4.640 0.003 0.000 0.242 33 D C 1.429 177.692 176.300 -0.061 0.000 1.129 33 D CA -0.166 53.815 54.000 -0.032 0.000 0.885 33 D CB 1.703 42.493 40.800 -0.016 0.000 1.198 33 D HN 0.090 nan 8.370 nan 0.000 0.437 34 V N 2.802 122.672 119.914 -0.074 0.000 2.287 34 V HA -0.301 3.821 4.120 0.003 0.000 0.248 34 V C 2.724 178.674 176.094 -0.239 0.000 1.053 34 V CA 2.533 64.734 62.300 -0.166 0.000 1.027 34 V CB -1.010 30.721 31.823 -0.154 0.000 0.646 34 V HN 0.833 nan 8.190 nan 0.000 0.447 35 A N -0.391 122.362 122.820 -0.112 0.000 1.917 35 A HA -0.274 4.048 4.320 0.003 0.000 0.219 35 A C 2.401 179.941 177.584 -0.073 0.000 1.182 35 A CA 2.739 54.743 52.037 -0.056 0.000 0.633 35 A CB -1.032 18.006 19.000 0.063 0.000 0.819 35 A HN 0.509 nan 8.150 nan 0.000 0.448 36 T N -0.613 113.907 114.554 -0.057 0.000 2.777 36 T HA -0.074 4.277 4.350 0.003 0.000 0.266 36 T C 1.884 176.544 174.700 -0.066 0.000 1.040 36 T CA 1.379 63.452 62.100 -0.045 0.000 1.141 36 T CB -0.338 68.512 68.868 -0.030 0.000 0.868 36 T HN 0.158 nan 8.240 nan 0.000 0.444 37 V N 1.987 121.843 119.914 -0.097 0.000 2.295 37 V HA -0.158 3.964 4.120 0.003 0.000 0.246 37 V C 2.789 178.814 176.094 -0.115 0.000 1.049 37 V CA 1.959 64.197 62.300 -0.103 0.000 1.024 37 V CB -0.823 30.927 31.823 -0.121 0.000 0.648 37 V HN 0.530 nan 8.190 nan 0.000 0.447 38 V N -1.627 118.179 119.914 -0.179 0.000 2.453 38 V HA -0.173 3.949 4.120 0.003 0.000 0.247 38 V C 2.437 178.493 176.094 -0.063 0.000 1.048 38 V CA 2.463 64.670 62.300 -0.156 0.000 1.049 38 V CB -0.470 31.179 31.823 -0.291 0.000 0.672 38 V HN 0.512 nan 8.190 nan 0.000 0.457 39 S N -0.014 115.655 115.700 -0.052 0.000 2.365 39 S HA -0.348 4.124 4.470 0.003 0.000 0.225 39 S C 2.132 176.723 174.600 -0.015 0.000 1.039 39 S CA 2.546 60.739 58.200 -0.013 0.000 1.033 39 S CB -0.461 62.736 63.200 -0.005 0.000 0.887 39 S HN 0.839 nan 8.310 nan 0.000 0.447 40 Q N -0.043 119.742 119.800 -0.025 0.000 2.123 40 Q HA 0.105 4.447 4.340 0.003 0.000 0.199 40 Q C 2.565 178.556 176.000 -0.016 0.000 0.966 40 Q CA 1.185 56.976 55.803 -0.019 0.000 0.845 40 Q CB -0.343 28.383 28.738 -0.021 0.000 0.907 40 Q HN 0.690 nan 8.270 nan 0.000 0.439 41 A N 1.505 124.316 122.820 -0.015 0.000 1.933 41 A HA -0.209 4.113 4.320 0.003 0.000 0.218 41 A C 1.870 179.466 177.584 0.021 0.000 1.175 41 A CA 1.433 53.475 52.037 0.009 0.000 0.628 41 A CB -0.220 18.788 19.000 0.013 0.000 0.814 41 A HN 0.166 nan 8.150 nan 0.000 0.444 42 K N -0.186 120.219 120.400 0.008 0.000 2.057 42 K HA 0.006 4.327 4.320 0.003 0.000 0.206 42 K C 2.288 178.837 176.600 -0.086 0.000 1.050 42 K CA 1.075 57.352 56.287 -0.017 0.000 0.935 42 K CB -0.331 32.168 32.500 -0.001 0.000 0.715 42 K HN 0.415 nan 8.250 nan 0.000 0.439 43 A N 1.221 124.006 122.820 -0.058 0.000 1.940 43 A HA -0.270 4.052 4.320 0.003 0.000 0.219 43 A C 2.161 179.691 177.584 -0.089 0.000 1.176 43 A CA 1.761 53.758 52.037 -0.066 0.000 0.631 43 A CB -0.498 18.492 19.000 -0.017 0.000 0.814 43 A HN 0.303 nan 8.150 nan 0.000 0.446 44 Q N -0.782 118.985 119.800 -0.056 0.000 2.172 44 Q HA -0.040 4.301 4.340 0.003 0.000 0.200 44 Q C 1.973 177.929 176.000 -0.072 0.000 0.964 44 Q CA 1.726 57.502 55.803 -0.044 0.000 0.855 44 Q CB -0.321 28.413 28.738 -0.007 0.000 0.918 44 Q HN 0.699 nan 8.270 nan 0.000 0.444 45 M N -0.245 119.308 119.600 -0.079 0.000 2.099 45 M HA -0.163 4.319 4.480 0.003 0.000 0.262 45 M C 1.978 178.130 176.300 -0.246 0.000 1.067 45 M CA 1.695 56.945 55.300 -0.084 0.000 1.124 45 M CB -0.147 32.438 32.600 -0.025 0.000 1.353 45 M HN 0.073 nan 8.290 nan 0.000 0.410 46 K N -0.095 120.010 120.400 -0.492 0.000 2.057 46 K HA -0.205 4.117 4.320 0.003 0.000 0.207 46 K C 1.894 177.947 176.600 -0.912 0.000 1.049 46 K CA 1.432 57.182 56.287 -0.895 0.000 0.931 46 K CB -0.290 31.611 32.500 -0.998 0.000 0.714 46 K HN 0.148 nan 8.250 nan 0.000 0.440 47 E N 1.579 121.471 120.200 -0.513 0.000 2.130 47 E HA -0.217 4.135 4.350 0.003 0.000 0.196 47 E C 1.741 178.206 176.600 -0.225 0.000 0.998 47 E CA 1.732 57.969 56.400 -0.272 0.000 0.806 47 E CB -0.239 29.414 29.700 -0.078 0.000 0.738 47 E HN 0.294 nan 8.360 nan 0.000 0.459 48 A N -0.467 122.260 122.820 -0.155 0.000 1.933 48 A HA -0.182 4.140 4.320 0.003 0.000 0.218 48 A C 2.230 179.790 177.584 -0.040 0.000 1.175 48 A CA 1.617 53.632 52.037 -0.035 0.000 0.628 48 A CB -0.989 18.049 19.000 0.064 0.000 0.814 48 A HN 0.578 nan 8.150 nan 0.000 0.444 49 Y N -0.848 119.297 120.300 -0.259 0.000 2.263 49 Y HA -0.178 4.374 4.550 0.003 0.000 0.292 49 Y C 2.007 177.634 175.900 -0.456 0.000 1.130 49 Y CA 1.378 59.289 58.100 -0.315 0.000 1.179 49 Y CB -0.552 37.822 38.460 -0.145 0.000 0.998 49 Y HN 0.432 nan 8.280 nan 0.000 0.532 50 Y N -0.350 119.593 120.300 -0.594 0.000 2.274 50 Y HA -0.247 4.304 4.550 0.003 0.000 0.290 50 Y C 2.490 178.019 175.900 -0.618 0.000 1.145 50 Y CA 0.801 58.373 58.100 -0.880 0.000 1.203 50 Y CB -0.540 37.365 38.460 -0.926 0.000 0.984 50 Y HN 0.069 nan 8.280 nan 0.000 0.533 51 T N 0.073 114.491 114.554 -0.226 0.000 2.685 51 T HA -0.282 4.069 4.350 0.003 0.000 0.268 51 T C 1.376 176.013 174.700 -0.105 0.000 1.034 51 T CA 2.267 64.299 62.100 -0.113 0.000 1.149 51 T CB -0.524 68.317 68.868 -0.044 0.000 0.860 51 T HN 0.685 nan 8.240 nan 0.000 0.449 52 Y N 0.903 121.037 120.300 -0.276 0.000 2.396 52 Y HA 0.291 4.843 4.550 0.003 0.000 0.292 52 Y C 2.565 178.313 175.900 -0.253 0.000 1.128 52 Y CA 0.642 58.520 58.100 -0.369 0.000 1.194 52 Y CB -0.873 37.029 38.460 -0.930 0.000 1.124 52 Y HN 0.172 nan 8.280 nan 0.000 0.543 53 S N 0.098 115.281 115.700 -0.863 0.000 2.368 53 S HA -0.237 4.234 4.470 0.003 0.000 0.224 53 S C 1.746 176.263 174.600 -0.138 0.000 1.029 53 S CA 1.477 59.341 58.200 -0.559 0.000 0.988 53 S CB -1.386 61.181 63.200 -1.055 0.000 0.838 53 S HN 0.723 nan 8.310 nan 0.000 0.462 54 H N 0.424 119.326 119.070 -0.281 0.000 2.319 54 H HA -0.083 4.475 4.556 0.003 0.000 0.299 54 H C 2.671 177.932 175.328 -0.112 0.000 1.092 54 H CA 1.625 57.565 56.048 -0.180 0.000 1.302 54 H CB -0.293 29.368 29.762 -0.170 0.000 1.373 54 H HN 0.598 nan 8.280 nan 0.000 0.497 55 T N -0.151 114.431 114.554 0.046 0.000 2.904 55 T HA -0.080 4.272 4.350 0.003 0.000 0.267 55 T C 2.218 176.908 174.700 -0.017 0.000 1.059 55 T CA 0.917 63.027 62.100 0.016 0.000 1.137 55 T CB -0.467 68.421 68.868 0.033 0.000 0.879 55 T HN 0.053 nan 8.240 nan 0.000 0.467 56 V N 1.572 121.484 119.914 -0.003 0.000 2.343 56 V HA -0.144 3.978 4.120 0.003 0.000 0.247 56 V C 2.915 178.977 176.094 -0.054 0.000 1.051 56 V CA 2.449 64.719 62.300 -0.049 0.000 1.036 56 V CB -1.038 30.822 31.823 0.062 0.000 0.654 56 V HN 0.573 nan 8.190 nan 0.000 0.451 57 T N -0.721 113.813 114.554 -0.034 0.000 2.896 57 T HA -0.108 4.243 4.350 0.003 0.000 0.263 57 T C 1.769 176.430 174.700 -0.066 0.000 1.050 57 T CA 1.367 63.438 62.100 -0.048 0.000 1.140 57 T CB -0.082 68.751 68.868 -0.057 0.000 0.877 57 T HN 0.591 nan 8.240 nan 0.000 0.457 58 E N 0.697 120.854 120.200 -0.071 0.000 2.122 58 E HA -0.030 4.322 4.350 0.003 0.000 0.190 58 E C 2.310 178.876 176.600 -0.058 0.000 0.977 58 E CA 1.379 57.734 56.400 -0.074 0.000 0.820 58 E CB 0.102 29.753 29.700 -0.082 0.000 0.770 58 E HN 0.551 nan 8.360 nan 0.000 0.462 59 T N -3.610 110.911 114.554 -0.055 0.000 3.010 59 T HA 0.273 4.625 4.350 0.003 0.000 0.257 59 T C 1.428 176.086 174.700 -0.071 0.000 1.020 59 T CA 0.293 62.362 62.100 -0.051 0.000 0.938 59 T CB 0.832 69.680 68.868 -0.034 0.000 1.049 59 T HN 0.212 nan 8.240 nan 0.000 0.522 60 G N 1.411 110.153 108.800 -0.097 0.000 2.249 60 G HA2 -0.218 3.744 3.960 0.003 0.000 0.273 60 G HA3 -0.218 3.744 3.960 0.003 0.000 0.273 60 G C -0.323 174.452 174.900 -0.209 0.000 1.036 60 G CA 0.513 45.531 45.100 -0.138 0.000 0.824 60 G HN 0.745 nan 8.290 nan 0.000 0.504 61 Q N -1.878 117.789 119.800 -0.221 0.000 2.605 61 Q HA 0.759 5.101 4.340 0.003 0.000 0.296 61 Q C -0.604 175.221 176.000 -0.290 0.000 1.056 61 Q CA -1.029 54.627 55.803 -0.245 0.000 0.778 61 Q CB 1.471 30.179 28.738 -0.050 0.000 1.497 61 Q HN 0.187 nan 8.270 nan 0.000 0.443 62 F N 0.738 120.803 119.950 0.192 0.000 2.432 62 F HA 0.481 5.009 4.527 0.003 0.000 0.329 62 F C -1.799 174.073 175.800 0.120 0.000 1.076 62 F CA -1.921 56.213 58.000 0.222 0.000 1.018 62 F CB 0.621 39.863 39.000 0.402 0.000 1.201 62 F HN 0.307 nan 8.300 nan 0.000 0.489 63 P HA 0.017 nan 4.420 nan 0.000 0.274 63 P C -0.844 176.502 177.300 0.077 0.000 1.256 63 P CA -0.514 62.658 63.100 0.121 0.000 0.795 63 P CB 0.495 32.234 31.700 0.066 0.000 1.038 64 D N 0.561 121.002 120.400 0.068 0.000 2.458 64 D HA -0.053 4.589 4.640 0.003 0.000 0.243 64 D C 1.135 177.436 176.300 0.001 0.000 1.146 64 D CA -0.077 53.957 54.000 0.056 0.000 0.877 64 D CB 0.564 41.410 40.800 0.077 0.000 1.176 64 D HN 0.159 nan 8.370 nan 0.000 0.461 65 I N 4.630 125.166 120.570 -0.057 0.000 2.530 65 I HA -0.227 3.945 4.170 0.003 0.000 0.257 65 I C 1.985 178.196 176.117 0.157 0.000 1.179 65 I CA 1.453 62.714 61.300 -0.064 0.000 1.440 65 I CB 0.048 38.043 38.000 -0.007 0.000 1.087 65 I HN 0.371 nan 8.210 nan 0.000 0.440 66 K N -0.142 120.363 120.400 0.175 0.000 2.228 66 K HA -0.080 4.242 4.320 0.003 0.000 0.202 66 K C 1.565 178.272 176.600 0.178 0.000 1.051 66 K CA 1.097 57.514 56.287 0.218 0.000 0.960 66 K CB -0.117 32.459 32.500 0.128 0.000 0.743 66 K HN 0.312 nan 8.250 nan 0.000 0.458 67 D N 0.673 121.144 120.400 0.117 0.000 2.144 67 D HA -0.109 4.533 4.640 0.003 0.000 0.200 67 D C 1.930 178.289 176.300 0.098 0.000 0.978 67 D CA 0.910 54.966 54.000 0.094 0.000 0.833 67 D CB -0.064 40.776 40.800 0.066 0.000 0.961 67 D HN -0.080 nan 8.370 nan 0.000 0.470 68 V N 0.391 120.349 119.914 0.073 0.000 2.427 68 V HA -0.242 3.880 4.120 0.003 0.000 0.248 68 V C 2.057 178.190 176.094 0.065 0.000 1.051 68 V CA 1.292 63.614 62.300 0.037 0.000 1.048 68 V CB -0.700 31.104 31.823 -0.031 0.000 0.666 68 V HN 0.191 nan 8.190 nan 0.000 0.456 69 Y N 0.545 120.902 120.300 0.096 0.000 2.163 69 Y HA -0.168 4.384 4.550 0.003 0.000 0.288 69 Y C 2.577 178.582 175.900 0.173 0.000 1.136 69 Y CA 1.486 59.672 58.100 0.144 0.000 1.147 69 Y CB -0.554 37.964 38.460 0.096 0.000 0.987 69 Y HN 0.190 nan 8.280 nan 0.000 0.509 70 A N 0.277 123.263 122.820 0.278 0.000 1.873 70 A HA -0.277 4.044 4.320 0.003 0.000 0.218 70 A C 2.408 180.085 177.584 0.155 0.000 1.193 70 A CA 2.220 54.364 52.037 0.179 0.000 0.629 70 A CB -1.425 17.648 19.000 0.123 0.000 0.826 70 A HN 0.451 nan 8.150 nan 0.000 0.447 71 A N -1.865 121.040 122.820 0.142 0.000 1.940 71 A HA -0.138 4.184 4.320 0.003 0.000 0.219 71 A C 2.138 179.818 177.584 0.159 0.000 1.176 71 A CA 1.817 53.923 52.037 0.115 0.000 0.631 71 A CB -0.805 18.244 19.000 0.082 0.000 0.814 71 A HN 0.750 nan 8.150 nan 0.000 0.446 72 Y N 1.469 121.808 120.300 0.065 0.000 2.145 72 Y HA -0.211 4.341 4.550 0.003 0.000 0.286 72 Y C 2.241 178.199 175.900 0.096 0.000 1.145 72 Y CA 2.040 60.182 58.100 0.070 0.000 1.148 72 Y CB -0.271 38.223 38.460 0.056 0.000 0.981 72 Y HN 0.343 nan 8.280 nan 0.000 0.507 73 N N 0.209 118.974 118.700 0.108 0.000 2.216 73 N HA -0.134 4.608 4.740 0.003 0.000 0.183 73 N C 1.778 177.289 175.510 0.002 0.000 1.017 73 N CA 1.199 54.253 53.050 0.006 0.000 0.861 73 N CB -0.246 38.291 38.487 0.084 0.000 0.986 73 N HN 0.413 nan 8.380 nan 0.000 0.428 74 K N 1.021 121.444 120.400 0.038 0.000 2.063 74 K HA -0.064 4.257 4.320 0.003 0.000 0.208 74 K C 2.016 178.633 176.600 0.028 0.000 1.048 74 K CA 1.258 57.563 56.287 0.031 0.000 0.928 74 K CB -0.088 32.435 32.500 0.038 0.000 0.713 74 K HN 0.120 nan 8.250 nan 0.000 0.442 75 A N 1.588 124.425 122.820 0.029 0.000 1.898 75 A HA -0.172 4.150 4.320 0.003 0.000 0.216 75 A C 1.921 179.567 177.584 0.103 0.000 1.181 75 A CA 1.436 53.507 52.037 0.056 0.000 0.620 75 A CB -0.243 18.789 19.000 0.053 0.000 0.819 75 A HN 0.184 nan 8.150 nan 0.000 0.442 76 K N -0.506 119.915 120.400 0.035 0.000 2.057 76 K HA -0.178 4.144 4.320 0.003 0.000 0.207 76 K C 2.308 178.954 176.600 0.076 0.000 1.049 76 K CA 1.808 58.143 56.287 0.079 0.000 0.931 76 K CB -0.174 32.284 32.500 -0.070 0.000 0.714 76 K HN 0.613 nan 8.250 nan 0.000 0.440 77 Q N -0.267 119.551 119.800 0.030 0.000 2.172 77 Q HA -0.036 4.306 4.340 0.003 0.000 0.200 77 Q C 2.105 178.114 176.000 0.014 0.000 0.964 77 Q CA 1.116 56.927 55.803 0.012 0.000 0.855 77 Q CB -0.013 28.726 28.738 0.002 0.000 0.918 77 Q HN 0.322 nan 8.270 nan 0.000 0.444 78 A N 0.224 123.067 122.820 0.038 0.000 1.933 78 A HA -0.222 4.099 4.320 0.003 0.000 0.218 78 A C 1.855 179.467 177.584 0.047 0.000 1.175 78 A CA 1.251 53.308 52.037 0.033 0.000 0.628 78 A CB -0.712 18.315 19.000 0.044 0.000 0.814 78 A HN 0.479 nan 8.150 nan 0.000 0.444 79 Y N 0.594 120.857 120.300 -0.060 0.000 2.089 79 Y HA -0.065 4.487 4.550 0.003 0.000 0.282 79 Y C 2.733 178.549 175.900 -0.140 0.000 1.139 79 Y CA 1.339 59.367 58.100 -0.120 0.000 1.123 79 Y CB -0.885 37.431 38.460 -0.241 0.000 0.980 79 Y HN 0.295 nan 8.280 nan 0.000 0.493 80 A N 0.777 123.495 122.820 -0.169 0.000 1.892 80 A HA -0.307 4.015 4.320 0.003 0.000 0.218 80 A C 2.341 179.799 177.584 -0.210 0.000 1.188 80 A CA 2.062 53.950 52.037 -0.247 0.000 0.631 80 A CB -1.352 17.583 19.000 -0.109 0.000 0.822 80 A HN 0.720 nan 8.150 nan 0.000 0.447 81 N N 0.425 119.048 118.700 -0.128 0.000 2.104 81 N HA -0.179 4.562 4.740 0.003 0.000 0.190 81 N C 1.903 177.332 175.510 -0.135 0.000 1.024 81 N CA 1.715 54.700 53.050 -0.107 0.000 0.853 81 N CB -0.264 38.182 38.487 -0.068 0.000 1.008 81 N HN 0.389 nan 8.380 nan 0.000 0.424 82 A N 0.833 123.559 122.820 -0.156 0.000 1.933 82 A HA -0.044 4.277 4.320 0.003 0.000 0.218 82 A C 2.553 180.009 177.584 -0.212 0.000 1.175 82 A CA 1.210 53.146 52.037 -0.168 0.000 0.628 82 A CB -0.729 18.188 19.000 -0.139 0.000 0.814 82 A HN 0.204 nan 8.150 nan 0.000 0.444 83 V N -0.137 119.596 119.914 -0.301 0.000 2.261 83 V HA -0.270 3.852 4.120 0.003 0.000 0.246 83 V C 3.086 179.073 176.094 -0.179 0.000 1.047 83 V CA 2.050 64.176 62.300 -0.290 0.000 1.015 83 V CB -1.219 30.345 31.823 -0.431 0.000 0.642 83 V HN 0.617 nan 8.190 nan 0.000 0.446 84 A N -0.470 122.254 122.820 -0.160 0.000 1.940 84 A HA -0.175 4.147 4.320 0.003 0.000 0.219 84 A C 2.366 179.896 177.584 -0.090 0.000 1.176 84 A CA 2.114 54.087 52.037 -0.108 0.000 0.631 84 A CB -0.687 18.257 19.000 -0.094 0.000 0.814 84 A HN 0.352 nan 8.150 nan 0.000 0.446 85 V N -0.572 119.280 119.914 -0.103 0.000 2.427 85 V HA -0.194 3.928 4.120 0.003 0.000 0.248 85 V C 2.525 178.565 176.094 -0.090 0.000 1.051 85 V CA 1.855 64.099 62.300 -0.093 0.000 1.048 85 V CB -0.472 31.287 31.823 -0.106 0.000 0.666 85 V HN 0.384 nan 8.190 nan 0.000 0.456 86 V N 0.230 120.081 119.914 -0.105 0.000 2.379 86 V HA -0.163 3.958 4.120 0.003 0.000 0.245 86 V C 2.282 178.367 176.094 -0.014 0.000 1.044 86 V CA 1.711 63.972 62.300 -0.065 0.000 1.036 86 V CB -0.777 31.007 31.823 -0.064 0.000 0.664 86 V HN 0.531 nan 8.190 nan 0.000 0.453 87 N N 0.071 118.749 118.700 -0.036 0.000 2.272 87 N HA -0.176 4.566 4.740 0.003 0.000 0.185 87 N C 1.768 177.269 175.510 -0.016 0.000 1.014 87 N CA 1.345 54.380 53.050 -0.024 0.000 0.870 87 N CB -0.147 38.315 38.487 -0.041 0.000 0.975 87 N HN 0.516 nan 8.380 nan 0.000 0.433 88 K N -0.273 120.113 120.400 -0.022 0.000 2.108 88 K HA 0.203 4.525 4.320 0.003 0.000 0.204 88 K C 0.780 177.377 176.600 -0.006 0.000 1.036 88 K CA 0.846 57.123 56.287 -0.018 0.000 0.965 88 K CB 0.204 32.688 32.500 -0.027 0.000 0.804 88 K HN 0.048 nan 8.250 nan 0.000 0.454 89 A N -0.112 122.705 122.820 -0.004 0.000 2.606 89 A HA 0.294 4.615 4.320 0.003 0.000 0.290 89 A C 1.138 178.748 177.584 0.043 0.000 1.174 89 A CA 0.093 52.136 52.037 0.009 0.000 0.958 89 A CB 0.586 19.583 19.000 -0.005 0.000 1.194 89 A HN 0.422 nan 8.150 nan 0.000 0.526 90 G N -0.438 108.406 108.800 0.073 0.000 2.511 90 G HA2 0.342 4.303 3.960 0.003 0.000 0.217 90 G HA3 0.342 4.303 3.960 0.003 0.000 0.217 90 G C 1.284 176.264 174.900 0.134 0.000 1.133 90 G CA 0.759 45.967 45.100 0.181 0.000 0.792 90 G HN 1.516 nan 8.290 nan 0.000 0.539 91 G N 0.413 109.253 108.800 0.067 0.000 2.622 91 G HA2 -0.072 3.890 3.960 0.003 0.000 0.307 91 G HA3 -0.072 3.890 3.960 0.003 0.000 0.307 91 G C 1.475 176.385 174.900 0.017 0.000 1.226 91 G CA 1.527 46.648 45.100 0.036 0.000 0.997 91 G HN 1.295 nan 8.290 nan 0.000 0.551 92 A N -0.283 122.536 122.820 -0.002 0.000 2.235 92 A HA 0.335 4.657 4.320 0.003 0.000 0.208 92 A C 1.915 179.459 177.584 -0.066 0.000 1.172 92 A CA 2.029 54.050 52.037 -0.027 0.000 0.786 92 A CB -0.177 18.806 19.000 -0.027 0.000 0.804 92 A HN 0.564 nan 8.150 nan 0.000 0.479 93 K N -0.585 119.757 120.400 -0.096 0.000 2.373 93 K HA 0.116 4.438 4.320 0.003 0.000 0.202 93 K C 1.528 178.022 176.600 -0.177 0.000 1.025 93 K CA 0.129 56.261 56.287 -0.257 0.000 1.115 93 K CB 0.366 32.511 32.500 -0.592 0.000 0.858 93 K HN 0.456 nan 8.250 nan 0.000 0.525 94 K N 1.835 122.239 120.400 0.008 0.000 2.032 94 K HA -0.258 4.063 4.320 0.003 0.000 0.218 94 K C 0.942 177.581 176.600 0.065 0.000 1.054 94 K CA 2.311 58.655 56.287 0.095 0.000 0.941 94 K CB 0.036 32.570 32.500 0.057 0.000 0.720 94 K HN 0.015 nan 8.250 nan 0.000 0.449 95 D N -0.105 120.301 120.400 0.010 0.000 2.144 95 D HA -0.096 4.546 4.640 0.003 0.000 0.200 95 D C 1.813 178.117 176.300 0.007 0.000 0.978 95 D CA 1.300 55.307 54.000 0.011 0.000 0.833 95 D CB -0.224 40.575 40.800 -0.002 0.000 0.961 95 D HN 0.437 nan 8.370 nan 0.000 0.470 96 A N 0.105 122.894 122.820 -0.051 0.000 1.969 96 A HA -0.185 4.137 4.320 0.003 0.000 0.218 96 A C 1.921 179.503 177.584 -0.002 0.000 1.169 96 A CA 0.917 52.912 52.037 -0.069 0.000 0.635 96 A CB -0.753 18.148 19.000 -0.165 0.000 0.810 96 A HN 0.157 nan 8.150 nan 0.000 0.445 97 Y N 0.121 120.425 120.300 0.006 0.000 2.163 97 Y HA -0.084 4.468 4.550 0.003 0.000 0.288 97 Y C 2.215 178.121 175.900 0.011 0.000 1.136 97 Y CA 1.044 59.147 58.100 0.006 0.000 1.147 97 Y CB -0.651 37.804 38.460 -0.008 0.000 0.987 97 Y HN 0.187 nan 8.280 nan 0.000 0.509 98 L N -1.178 120.145 121.223 0.167 0.000 2.093 98 L HA -0.188 4.153 4.340 0.003 0.000 0.208 98 L C 2.632 179.570 176.870 0.112 0.000 1.085 98 L CA 1.089 55.984 54.840 0.092 0.000 0.755 98 L CB -0.907 41.180 42.059 0.047 0.000 0.904 98 L HN 0.157 nan 8.230 nan 0.000 0.435 99 A N 0.003 122.881 122.820 0.097 0.000 1.902 99 A HA -0.275 4.047 4.320 0.003 0.000 0.217 99 A C 1.986 179.636 177.584 0.110 0.000 1.181 99 A CA 2.075 54.166 52.037 0.091 0.000 0.623 99 A CB -0.591 18.443 19.000 0.056 0.000 0.818 99 A HN 0.420 nan 8.150 nan 0.000 0.443 100 D N -0.012 120.460 120.400 0.120 0.000 2.084 100 D HA -0.133 4.509 4.640 0.003 0.000 0.194 100 D C 1.872 178.267 176.300 0.157 0.000 0.990 100 D CA 1.388 55.465 54.000 0.129 0.000 0.826 100 D CB -0.314 40.575 40.800 0.149 0.000 0.971 100 D HN 0.387 nan 8.370 nan 0.000 0.453 101 L N 0.119 121.454 121.223 0.187 0.000 2.043 101 L HA -0.227 4.115 4.340 0.003 0.000 0.212 101 L C 2.763 179.846 176.870 0.356 0.000 1.075 101 L CA 1.689 56.683 54.840 0.257 0.000 0.752 101 L CB -0.574 41.617 42.059 0.220 0.000 0.891 101 L HN 0.252 nan 8.230 nan 0.000 0.432 102 Q N -0.112 119.880 119.800 0.321 0.000 2.079 102 Q HA -0.218 4.123 4.340 0.003 0.000 0.200 102 Q C 2.266 178.374 176.000 0.181 0.000 0.974 102 Q CA 1.663 57.634 55.803 0.279 0.000 0.840 102 Q CB -0.087 28.783 28.738 0.221 0.000 0.898 102 Q HN 0.497 nan 8.270 nan 0.000 0.430 103 A N 1.056 123.961 122.820 0.141 0.000 1.902 103 A HA -0.166 4.156 4.320 0.003 0.000 0.217 103 A C 1.974 179.618 177.584 0.100 0.000 1.181 103 A CA 1.374 53.465 52.037 0.091 0.000 0.623 103 A CB -0.533 18.513 19.000 0.075 0.000 0.818 103 A HN 0.486 nan 8.150 nan 0.000 0.443 104 I N -1.884 118.777 120.570 0.152 0.000 2.286 104 I HA -0.170 4.002 4.170 0.003 0.000 0.245 104 I C 2.357 178.597 176.117 0.204 0.000 1.104 104 I CA 1.241 62.663 61.300 0.202 0.000 1.397 104 I CB -1.609 36.478 38.000 0.145 0.000 1.072 104 I HN 0.504 nan 8.210 nan 0.000 0.417 105 Y N 2.388 122.672 120.300 -0.028 0.000 2.053 105 Y HA -0.274 4.278 4.550 0.003 0.000 0.277 105 Y C 2.606 178.443 175.900 -0.105 0.000 1.159 105 Y CA 2.043 60.039 58.100 -0.173 0.000 1.125 105 Y CB -0.350 37.761 38.460 -0.582 0.000 0.969 105 Y HN 0.241 nan 8.280 nan 0.000 0.492 106 E N -1.334 118.842 120.200 -0.041 0.000 2.204 106 E HA -0.163 4.189 4.350 0.003 0.000 0.195 106 E C 1.941 178.408 176.600 -0.221 0.000 0.990 106 E CA 1.547 57.859 56.400 -0.147 0.000 0.821 106 E CB -0.088 29.581 29.700 -0.052 0.000 0.750 106 E HN 0.500 nan 8.360 nan 0.000 0.477 107 T N -0.474 113.961 114.554 -0.200 0.000 2.852 107 T HA -0.054 4.298 4.350 0.003 0.000 0.256 107 T C 1.255 175.624 174.700 -0.551 0.000 1.038 107 T CA 0.869 62.731 62.100 -0.397 0.000 1.141 107 T CB -0.133 68.459 68.868 -0.460 0.000 0.869 107 T HN 0.209 nan 8.240 nan 0.000 0.439 108 Y N -0.046 120.091 120.300 -0.272 0.000 2.503 108 Y HA 0.301 4.852 4.550 0.003 0.000 0.277 108 Y C 2.181 177.985 175.900 -0.161 0.000 1.102 108 Y CA 0.016 57.954 58.100 -0.269 0.000 1.261 108 Y CB 0.292 38.608 38.460 -0.241 0.000 1.096 108 Y HN 0.099 nan 8.280 nan 0.000 0.546 109 V N -1.943 117.912 119.914 -0.098 0.000 3.097 109 V HA 0.338 4.460 4.120 0.003 0.000 0.223 109 V C -0.734 175.351 176.094 -0.015 0.000 1.199 109 V CA 0.410 62.672 62.300 -0.063 0.000 1.260 109 V CB 0.878 32.584 31.823 -0.196 0.000 1.155 109 V HN -0.024 nan 8.190 nan 0.000 0.509 110 F N 1.238 120.865 119.950 -0.538 0.000 2.608 110 F HA 0.777 5.306 4.527 0.003 0.000 0.309 110 F C -0.829 174.810 175.800 -0.268 0.000 1.103 110 F CA -0.728 57.096 58.000 -0.292 0.000 0.954 110 F CB 1.634 40.550 39.000 -0.140 0.000 1.267 110 F HN 0.275 nan 8.300 nan 0.000 0.444 111 K N 4.388 124.030 120.400 -1.263 0.000 2.557 111 K HA 0.723 5.044 4.320 0.003 0.000 0.257 111 K C -1.480 174.517 176.600 -1.005 0.000 0.933 111 K CA -0.792 54.915 56.287 -0.966 0.000 0.820 111 K CB 1.953 34.193 32.500 -0.432 0.000 1.330 111 K HN 0.900 nan 8.250 nan 0.000 0.432 112 A N 3.375 125.816 122.820 -0.633 0.000 2.520 112 A HA 0.155 4.476 4.320 0.003 0.000 0.245 112 A C -0.052 177.410 177.584 -0.203 0.000 1.072 112 A CA 0.325 52.193 52.037 -0.281 0.000 0.761 112 A CB -0.207 18.760 19.000 -0.056 0.000 1.004 112 A HN 0.965 nan 8.150 nan 0.000 0.499 113 N N 0.087 118.701 118.700 -0.144 0.000 2.667 113 N HA -0.116 4.626 4.740 0.003 0.000 0.263 113 N C -2.562 172.873 175.510 -0.125 0.000 1.038 113 N CA 0.958 53.945 53.050 -0.105 0.000 0.749 113 N CB -1.545 36.901 38.487 -0.067 0.000 0.892 113 N HN 0.506 nan 8.380 nan 0.000 0.546 114 P HA 0.051 nan 4.420 nan 0.000 0.266 114 P C 0.576 177.814 177.300 -0.103 0.000 1.195 114 P CA 0.471 63.480 63.100 -0.151 0.000 0.768 114 P CB 0.830 32.438 31.700 -0.153 0.000 0.838 115 K N 0.725 121.066 120.400 -0.099 0.000 2.419 115 K HA 0.394 4.715 4.320 0.003 0.000 0.246 115 K C 0.157 176.719 176.600 -0.063 0.000 1.037 115 K CA -0.751 55.494 56.287 -0.069 0.000 0.982 115 K CB 0.433 32.896 32.500 -0.062 0.000 1.283 115 K HN 0.353 nan 8.250 nan 0.000 0.500 116 S N 0.293 115.976 115.700 -0.028 0.000 2.544 116 S HA 0.184 4.656 4.470 0.003 0.000 0.290 116 S C 1.095 175.677 174.600 -0.031 0.000 1.276 116 S CA 0.366 58.577 58.200 0.019 0.000 1.075 116 S CB 0.187 63.419 63.200 0.054 0.000 0.849 116 S HN 0.930 nan 8.310 nan 0.000 0.494 117 G N 2.084 110.859 108.800 -0.043 0.000 2.179 117 G HA2 -0.221 3.741 3.960 0.003 0.000 0.260 117 G HA3 -0.221 3.741 3.960 0.003 0.000 0.260 117 G C -0.250 174.352 174.900 -0.497 0.000 0.977 117 G CA 0.076 44.904 45.100 -0.453 0.000 0.641 117 G HN 0.686 nan 8.290 nan 0.000 0.533 118 E N -0.549 119.474 120.200 -0.295 0.000 2.212 118 E HA 0.616 4.968 4.350 0.003 0.000 0.270 118 E C 0.896 177.345 176.600 -0.252 0.000 0.956 118 E CA -0.531 55.691 56.400 -0.297 0.000 0.825 118 E CB 1.465 31.030 29.700 -0.224 0.000 1.167 118 E HN 1.506 nan 8.360 nan 0.000 0.400 119 A N 1.871 124.530 122.820 -0.268 0.000 2.745 119 A HA -0.305 4.017 4.320 0.003 0.000 0.296 119 A C 1.188 178.721 177.584 -0.083 0.000 1.500 119 A CA 1.328 53.243 52.037 -0.202 0.000 0.766 119 A CB -1.641 17.210 19.000 -0.248 0.000 1.030 119 A HN 0.813 nan 8.150 nan 0.000 0.489 120 R N -0.951 119.489 120.500 -0.101 0.000 2.080 120 R HA -0.097 4.245 4.340 0.003 0.000 0.236 120 R C 2.063 178.552 176.300 0.314 0.000 1.137 120 R CA 1.811 57.962 56.100 0.085 0.000 0.943 120 R CB -0.418 29.839 30.300 -0.072 0.000 0.846 120 R HN 0.539 nan 8.270 nan 0.000 0.431 121 V N 1.173 121.270 119.914 0.305 0.000 2.295 121 V HA -0.255 3.867 4.120 0.003 0.000 0.246 121 V C 2.477 178.602 176.094 0.052 0.000 1.049 121 V CA 2.038 64.518 62.300 0.301 0.000 1.024 121 V CB -0.792 31.207 31.823 0.294 0.000 0.648 121 V HN 0.457 nan 8.190 nan 0.000 0.447 122 A N 0.711 123.542 122.820 0.018 0.000 1.933 122 A HA -0.239 4.083 4.320 0.003 0.000 0.218 122 A C 2.491 180.048 177.584 -0.046 0.000 1.175 122 A CA 2.617 54.610 52.037 -0.073 0.000 0.628 122 A CB -0.990 18.145 19.000 0.226 0.000 0.814 122 A HN 0.664 nan 8.150 nan 0.000 0.444 123 T N -3.573 110.982 114.554 0.003 0.000 2.821 123 T HA -0.213 4.139 4.350 0.003 0.000 0.267 123 T C 1.856 176.527 174.700 -0.047 0.000 1.046 123 T CA 1.481 63.572 62.100 -0.014 0.000 1.139 123 T CB -0.612 68.263 68.868 0.012 0.000 0.871 123 T HN 0.493 nan 8.240 nan 0.000 0.454 124 Y N 2.026 122.228 120.300 -0.164 0.000 2.145 124 Y HA -0.011 4.541 4.550 0.003 0.000 0.286 124 Y C 2.110 177.843 175.900 -0.277 0.000 1.145 124 Y CA 1.019 58.919 58.100 -0.333 0.000 1.148 124 Y CB -0.477 37.475 38.460 -0.847 0.000 0.981 124 Y HN 0.167 nan 8.280 nan 0.000 0.507 125 I N 0.384 120.832 120.570 -0.203 0.000 2.127 125 I HA -0.369 3.803 4.170 0.003 0.000 0.241 125 I C 1.965 177.925 176.117 -0.262 0.000 1.075 125 I CA 1.843 62.951 61.300 -0.321 0.000 1.334 125 I CB -0.513 37.191 38.000 -0.493 0.000 1.040 125 I HN 0.244 nan 8.210 nan 0.000 0.405 126 D N 0.854 121.142 120.400 -0.186 0.000 2.149 126 D HA -0.161 4.481 4.640 0.003 0.000 0.198 126 D C 2.165 178.395 176.300 -0.117 0.000 0.990 126 D CA 1.602 55.535 54.000 -0.110 0.000 0.839 126 D CB -0.181 40.575 40.800 -0.075 0.000 0.948 126 D HN 0.405 nan 8.370 nan 0.000 0.460 127 A N -0.382 122.325 122.820 -0.188 0.000 1.930 127 A HA -0.131 4.191 4.320 0.003 0.000 0.215 127 A C 2.146 179.569 177.584 -0.267 0.000 1.176 127 A CA 0.780 52.720 52.037 -0.162 0.000 0.632 127 A CB -0.885 18.014 19.000 -0.170 0.000 0.819 127 A HN 0.299 nan 8.150 nan 0.000 0.445 128 Y N 1.470 121.393 120.300 -0.629 0.000 2.181 128 Y HA -0.224 4.327 4.550 0.003 0.000 0.288 128 Y C 2.194 177.782 175.900 -0.521 0.000 1.146 128 Y CA 2.116 59.775 58.100 -0.736 0.000 1.164 128 Y CB -0.155 37.716 38.460 -0.981 0.000 0.982 128 Y HN 0.319 nan 8.280 nan 0.000 0.515 129 N N -0.536 118.038 118.700 -0.211 0.000 2.120 129 N HA -0.240 4.501 4.740 0.003 0.000 0.188 129 N C 1.689 177.070 175.510 -0.215 0.000 1.024 129 N CA 1.675 54.625 53.050 -0.165 0.000 0.852 129 N CB -1.038 37.434 38.487 -0.025 0.000 1.003 129 N HN 0.564 nan 8.380 nan 0.000 0.424 130 Y N 1.393 121.529 120.300 -0.274 0.000 2.145 130 Y HA -0.095 4.457 4.550 0.003 0.000 0.286 130 Y C 2.227 177.938 175.900 -0.315 0.000 1.145 130 Y CA 1.715 59.675 58.100 -0.233 0.000 1.148 130 Y CB -0.622 37.730 38.460 -0.181 0.000 0.981 130 Y HN 0.063 nan 8.280 nan 0.000 0.507 131 A N -0.372 122.091 122.820 -0.595 0.000 1.933 131 A HA -0.177 4.145 4.320 0.003 0.000 0.218 131 A C 2.276 179.236 177.584 -1.041 0.000 1.175 131 A CA 2.432 53.989 52.037 -0.799 0.000 0.628 131 A CB -1.493 17.098 19.000 -0.682 0.000 0.814 131 A HN 0.637 nan 8.150 nan 0.000 0.444 132 T N -2.652 111.223 114.554 -1.131 0.000 3.043 132 T HA -0.004 4.347 4.350 0.003 0.000 0.263 132 T C 1.802 176.207 174.700 -0.490 0.000 1.094 132 T CA 1.341 62.876 62.100 -0.942 0.000 1.127 132 T CB -0.134 68.230 68.868 -0.841 0.000 0.905 132 T HN 0.486 nan 8.240 nan 0.000 0.490 133 K N 0.828 120.974 120.400 -0.424 0.000 2.057 133 K HA 0.066 4.388 4.320 0.003 0.000 0.206 133 K C 2.301 178.731 176.600 -0.284 0.000 1.050 133 K CA 0.856 56.977 56.287 -0.277 0.000 0.935 133 K CB -0.394 31.983 32.500 -0.205 0.000 0.715 133 K HN 0.346 nan 8.250 nan 0.000 0.439 134 L N 1.123 122.095 121.223 -0.419 0.000 1.997 134 L HA -0.278 4.064 4.340 0.003 0.000 0.216 134 L C 2.327 179.083 176.870 -0.191 0.000 1.074 134 L CA 1.839 56.479 54.840 -0.332 0.000 0.763 134 L CB -0.596 41.205 42.059 -0.431 0.000 0.890 134 L HN 0.357 nan 8.230 nan 0.000 0.434 135 D N -0.051 120.238 120.400 -0.185 0.000 2.117 135 D HA -0.230 4.412 4.640 0.003 0.000 0.197 135 D C 2.175 178.443 176.300 -0.055 0.000 0.987 135 D CA 1.173 55.142 54.000 -0.051 0.000 0.829 135 D CB -0.016 40.809 40.800 0.042 0.000 0.961 135 D HN 0.080 nan 8.370 nan 0.000 0.460 136 K N 0.241 120.582 120.400 -0.097 0.000 2.097 136 K HA -0.130 4.192 4.320 0.003 0.000 0.206 136 K C 2.102 178.672 176.600 -0.049 0.000 1.049 136 K CA 0.918 57.166 56.287 -0.065 0.000 0.933 136 K CB -0.371 32.081 32.500 -0.080 0.000 0.717 136 K HN 0.261 nan 8.250 nan 0.000 0.442 137 M N 0.455 120.014 119.600 -0.067 0.000 2.132 137 M HA -0.092 4.389 4.480 0.003 0.000 0.263 137 M C 2.558 178.842 176.300 -0.028 0.000 1.065 137 M CA 1.432 56.704 55.300 -0.047 0.000 1.122 137 M CB -0.281 32.282 32.600 -0.061 0.000 1.365 137 M HN 0.150 nan 8.290 nan 0.000 0.411 138 R N 0.689 121.168 120.500 -0.034 0.000 2.080 138 R HA -0.204 4.138 4.340 0.003 0.000 0.236 138 R C 1.955 178.256 176.300 0.003 0.000 1.137 138 R CA 1.945 58.037 56.100 -0.012 0.000 0.943 138 R CB -0.283 30.010 30.300 -0.013 0.000 0.846 138 R HN 0.462 nan 8.270 nan 0.000 0.431 139 Q N -0.168 119.632 119.800 -0.000 0.000 2.170 139 Q HA -0.195 4.146 4.340 0.003 0.000 0.203 139 Q C 1.933 177.940 176.000 0.011 0.000 0.976 139 Q CA 1.727 57.535 55.803 0.008 0.000 0.858 139 Q CB 0.005 28.747 28.738 0.007 0.000 0.907 139 Q HN 0.507 nan 8.270 nan 0.000 0.433 140 E N 0.481 120.685 120.200 0.007 0.000 2.152 140 E HA -0.115 4.236 4.350 0.003 0.000 0.192 140 E C 1.895 178.513 176.600 0.030 0.000 0.983 140 E CA 0.248 56.656 56.400 0.014 0.000 0.818 140 E CB 0.109 29.812 29.700 0.005 0.000 0.758 140 E HN 0.308 nan 8.360 nan 0.000 0.467 141 L N 0.910 122.153 121.223 0.033 0.000 2.027 141 L HA -0.177 4.164 4.340 0.003 0.000 0.206 141 L C 2.611 179.521 176.870 0.067 0.000 1.074 141 L CA 1.444 56.320 54.840 0.060 0.000 0.745 141 L CB -0.273 41.821 42.059 0.059 0.000 0.898 141 L HN 0.111 nan 8.230 nan 0.000 0.433 142 K N -0.112 120.313 120.400 0.043 0.000 2.063 142 K HA -0.209 4.113 4.320 0.003 0.000 0.208 142 K C 1.951 178.567 176.600 0.027 0.000 1.048 142 K CA 1.440 57.746 56.287 0.030 0.000 0.928 142 K CB -0.092 32.418 32.500 0.017 0.000 0.713 142 K HN 0.373 nan 8.250 nan 0.000 0.442 143 A N 0.850 123.688 122.820 0.030 0.000 1.933 143 A HA -0.091 4.231 4.320 0.003 0.000 0.218 143 A C 2.287 179.899 177.584 0.046 0.000 1.175 143 A CA 1.795 53.849 52.037 0.028 0.000 0.628 143 A CB -0.726 18.289 19.000 0.025 0.000 0.814 143 A HN 0.489 nan 8.150 nan 0.000 0.444 144 A N -0.282 122.583 122.820 0.075 0.000 1.969 144 A HA 0.068 4.390 4.320 0.003 0.000 0.218 144 A C 2.291 179.987 177.584 0.187 0.000 1.169 144 A CA 1.832 53.947 52.037 0.129 0.000 0.635 144 A CB -0.910 18.175 19.000 0.141 0.000 0.810 144 A HN 1.199 nan 8.150 nan 0.000 0.445 145 V N -1.964 118.019 119.914 0.114 0.000 2.788 145 V HA -0.066 4.055 4.120 0.003 0.000 0.251 145 V C 1.555 177.553 176.094 -0.161 0.000 1.068 145 V CA 2.177 64.428 62.300 -0.083 0.000 1.090 145 V CB -0.569 31.186 31.823 -0.113 0.000 0.710 145 V HN 0.333 nan 8.190 nan 0.000 0.467 146 D N 1.866 122.229 120.400 -0.060 0.000 2.144 146 D HA 0.041 4.682 4.640 0.003 0.000 0.200 146 D C 1.976 178.252 176.300 -0.039 0.000 0.978 146 D CA 1.879 55.845 54.000 -0.056 0.000 0.833 146 D CB -0.225 40.560 40.800 -0.026 0.000 0.961 146 D HN 0.630 nan 8.370 nan 0.000 0.470 147 A N 0.236 123.056 122.820 -0.001 0.000 2.278 147 A HA 0.028 4.350 4.320 0.003 0.000 0.212 147 A C 0.480 178.092 177.584 0.046 0.000 1.213 147 A CA -0.069 51.981 52.037 0.022 0.000 0.840 147 A CB -0.400 18.624 19.000 0.040 0.000 0.866 147 A HN 0.143 nan 8.150 nan 0.000 0.489 148 K N 0.491 120.900 120.400 0.014 0.000 3.071 148 K HA -0.191 4.131 4.320 0.003 0.000 0.262 148 K C -0.646 176.160 176.600 0.343 0.000 0.977 148 K CA 0.901 57.236 56.287 0.079 0.000 0.721 148 K CB -1.185 31.323 32.500 0.013 0.000 1.293 148 K HN 0.578 nan 8.250 nan 0.000 0.475 149 D N 1.400 122.032 120.400 0.387 0.000 2.485 149 D HA 0.132 4.774 4.640 0.003 0.000 0.221 149 D C 0.932 177.312 176.300 0.134 0.000 1.112 149 D CA -0.315 53.823 54.000 0.230 0.000 0.911 149 D CB 0.581 41.457 40.800 0.127 0.000 1.019 149 D HN 0.199 nan 8.370 nan 0.000 0.516 150 L N 3.353 124.523 121.223 -0.089 0.000 2.012 150 L HA -0.173 4.169 4.340 0.003 0.000 0.210 150 L C 1.913 178.563 176.870 -0.365 0.000 1.073 150 L CA 1.252 55.703 54.840 -0.649 0.000 0.748 150 L CB 0.090 41.847 42.059 -0.503 0.000 0.891 150 L HN 0.330 nan 8.230 nan 0.000 0.431 151 K N -0.253 120.050 120.400 -0.163 0.000 2.097 151 K HA -0.252 4.070 4.320 0.003 0.000 0.206 151 K C 2.107 178.673 176.600 -0.056 0.000 1.049 151 K CA 1.601 57.832 56.287 -0.094 0.000 0.933 151 K CB -0.058 32.414 32.500 -0.047 0.000 0.717 151 K HN 0.202 nan 8.250 nan 0.000 0.442 152 K N 0.715 121.097 120.400 -0.030 0.000 2.103 152 K HA -0.062 4.260 4.320 0.003 0.000 0.204 152 K C 1.988 178.594 176.600 0.010 0.000 1.052 152 K CA 1.085 57.375 56.287 0.005 0.000 0.945 152 K CB -0.015 32.503 32.500 0.030 0.000 0.722 152 K HN 0.103 nan 8.250 nan 0.000 0.443 153 A N 1.075 123.887 122.820 -0.013 0.000 1.930 153 A HA -0.180 4.142 4.320 0.003 0.000 0.217 153 A C 1.989 179.551 177.584 -0.037 0.000 1.175 153 A CA 1.657 53.702 52.037 0.014 0.000 0.627 153 A CB -0.501 18.533 19.000 0.057 0.000 0.815 153 A HN 0.592 nan 8.150 nan 0.000 0.443 154 E N -0.118 120.013 120.200 -0.115 0.000 2.072 154 E HA -0.238 4.114 4.350 0.003 0.000 0.191 154 E C 1.965 178.597 176.600 0.055 0.000 0.985 154 E CA 1.392 57.737 56.400 -0.091 0.000 0.801 154 E CB -0.173 29.477 29.700 -0.085 0.000 0.750 154 E HN 0.730 nan 8.360 nan 0.000 0.452 155 E N 0.239 120.482 120.200 0.071 0.000 2.031 155 E HA -0.201 4.151 4.350 0.003 0.000 0.193 155 E C 2.208 178.866 176.600 0.096 0.000 0.994 155 E CA 1.312 57.778 56.400 0.109 0.000 0.800 155 E CB -0.123 29.608 29.700 0.052 0.000 0.752 155 E HN 0.314 nan 8.360 nan 0.000 0.447 156 L N 0.140 121.399 121.223 0.059 0.000 2.131 156 L HA -0.193 4.149 4.340 0.003 0.000 0.210 156 L C 2.456 179.350 176.870 0.039 0.000 1.092 156 L CA 1.237 56.103 54.840 0.044 0.000 0.759 156 L CB -0.451 41.633 42.059 0.041 0.000 0.903 156 L HN 0.333 nan 8.230 nan 0.000 0.435 157 Y N -0.358 119.879 120.300 -0.104 0.000 2.242 157 Y HA -0.265 4.287 4.550 0.003 0.000 0.291 157 Y C 2.745 178.533 175.900 -0.185 0.000 1.137 157 Y CA 1.653 59.646 58.100 -0.178 0.000 1.181 157 Y CB -0.103 38.176 38.460 -0.302 0.000 0.989 157 Y HN 0.198 nan 8.280 nan 0.000 0.527 158 H N 0.271 119.406 119.070 0.108 0.000 2.333 158 H HA -0.041 4.516 4.556 0.003 0.000 0.302 158 H C 2.050 177.367 175.328 -0.019 0.000 1.075 158 H CA 1.575 57.643 56.048 0.032 0.000 1.348 158 H CB -0.098 29.715 29.762 0.085 0.000 1.393 158 H HN 0.376 nan 8.280 nan 0.000 0.509 159 K N 0.396 120.851 120.400 0.091 0.000 2.063 159 K HA -0.095 4.227 4.320 0.003 0.000 0.208 159 K C 2.278 178.908 176.600 0.050 0.000 1.048 159 K CA 1.028 57.338 56.287 0.038 0.000 0.928 159 K CB 0.021 32.524 32.500 0.006 0.000 0.713 159 K HN 0.158 nan 8.250 nan 0.000 0.442 160 I N 0.728 121.285 120.570 -0.022 0.000 2.439 160 I HA -0.232 3.940 4.170 0.003 0.000 0.251 160 I C 1.882 177.952 176.117 -0.079 0.000 1.139 160 I CA 0.865 62.133 61.300 -0.053 0.000 1.438 160 I CB 0.092 38.041 38.000 -0.087 0.000 1.085 160 I HN 0.087 nan 8.210 nan 0.000 0.427 161 S N 0.060 115.656 115.700 -0.173 0.000 2.370 161 S HA -0.268 4.203 4.470 0.003 0.000 0.226 161 S C 1.832 176.426 174.600 -0.010 0.000 1.033 161 S CA 1.553 59.643 58.200 -0.183 0.000 1.011 161 S CB -0.449 62.569 63.200 -0.303 0.000 0.852 161 S HN 0.536 nan 8.310 nan 0.000 0.457 162 Y N 2.407 122.671 120.300 -0.061 0.000 2.145 162 Y HA -0.150 4.402 4.550 0.003 0.000 0.286 162 Y C 2.398 178.301 175.900 0.004 0.000 1.145 162 Y CA 1.648 59.737 58.100 -0.018 0.000 1.148 162 Y CB -0.231 38.229 38.460 -0.001 0.000 0.981 162 Y HN 0.109 nan 8.280 nan 0.000 0.507 163 E N 0.618 120.955 120.200 0.228 0.000 2.070 163 E HA -0.253 4.099 4.350 0.003 0.000 0.197 163 E C 2.250 178.943 176.600 0.155 0.000 1.004 163 E CA 1.829 58.349 56.400 0.200 0.000 0.805 163 E CB -0.628 29.174 29.700 0.169 0.000 0.744 163 E HN 0.569 nan 8.360 nan 0.000 0.451 164 L N 0.340 121.605 121.223 0.069 0.000 2.141 164 L HA -0.146 4.196 4.340 0.003 0.000 0.209 164 L C 2.637 179.506 176.870 -0.002 0.000 1.094 164 L CA 1.136 56.010 54.840 0.056 0.000 0.763 164 L CB -0.197 41.855 42.059 -0.011 0.000 0.908 164 L HN 0.046 nan 8.230 nan 0.000 0.437 165 K N -0.552 119.808 120.400 -0.068 0.000 2.099 165 K HA -0.089 4.233 4.320 0.003 0.000 0.203 165 K C 2.132 178.632 176.600 -0.167 0.000 1.047 165 K CA 1.510 57.732 56.287 -0.108 0.000 0.963 165 K CB 0.135 32.568 32.500 -0.112 0.000 0.759 165 K HN 0.310 nan 8.250 nan 0.000 0.451 166 T N -1.971 112.414 114.554 -0.280 0.000 3.035 166 T HA 0.094 4.445 4.350 0.003 0.000 0.259 166 T C 1.607 176.145 174.700 -0.270 0.000 1.078 166 T CA 0.269 62.166 62.100 -0.338 0.000 1.132 166 T CB 0.069 68.556 68.868 -0.635 0.000 0.900 166 T HN 0.118 nan 8.240 nan 0.000 0.480 167 R N 0.956 121.304 120.500 -0.254 0.000 2.508 167 R HA 0.202 4.544 4.340 0.003 0.000 0.300 167 R C 2.061 177.969 176.300 -0.653 0.000 0.970 167 R CA 0.590 56.466 56.100 -0.373 0.000 1.102 167 R CB 0.186 30.314 30.300 -0.287 0.000 1.246 167 R HN 0.558 nan 8.270 nan 0.000 0.539 168 T N -1.725 112.610 114.554 -0.365 0.000 3.007 168 T HA -0.095 4.257 4.350 0.003 0.000 0.270 168 T C 1.883 176.424 174.700 -0.264 0.000 1.107 168 T CA 0.812 62.736 62.100 -0.294 0.000 1.118 168 T CB -0.150 68.693 68.868 -0.043 0.000 0.889 168 T HN 0.066 nan 8.240 nan 0.000 0.506 169 V N 1.622 121.393 119.914 -0.239 0.000 2.469 169 V HA -0.119 4.003 4.120 0.003 0.000 0.251 169 V C 2.272 178.252 176.094 -0.190 0.000 1.064 169 V CA 1.345 63.541 62.300 -0.172 0.000 1.066 169 V CB -0.755 30.981 31.823 -0.145 0.000 0.667 169 V HN 0.629 nan 8.190 nan 0.000 0.461 170 I N -0.548 119.842 120.570 -0.299 0.000 2.185 170 I HA -0.282 3.890 4.170 0.003 0.000 0.246 170 I C 2.348 178.359 176.117 -0.177 0.000 1.088 170 I CA 1.568 62.706 61.300 -0.270 0.000 1.347 170 I CB -0.464 37.282 38.000 -0.425 0.000 1.041 170 I HN 0.336 nan 8.210 nan 0.000 0.415 171 L N 0.383 121.504 121.223 -0.171 0.000 2.083 171 L HA -0.222 4.120 4.340 0.003 0.000 0.209 171 L C 2.094 178.950 176.870 -0.024 0.000 1.083 171 L CA 1.775 56.585 54.840 -0.050 0.000 0.752 171 L CB -1.082 40.983 42.059 0.011 0.000 0.899 171 L HN 0.255 nan 8.230 nan 0.000 0.433 172 D N -0.399 119.974 120.400 -0.044 0.000 2.144 172 D HA -0.172 4.470 4.640 0.003 0.000 0.199 172 D C 2.029 178.327 176.300 -0.003 0.000 0.984 172 D CA 0.882 54.870 54.000 -0.020 0.000 0.834 172 D CB -0.165 40.614 40.800 -0.035 0.000 0.955 172 D HN 0.350 nan 8.370 nan 0.000 0.465 173 R N 0.553 121.041 120.500 -0.020 0.000 2.339 173 R HA 0.061 4.403 4.340 0.003 0.000 0.199 173 R C 0.253 176.580 176.300 0.045 0.000 1.018 173 R CA -0.022 56.076 56.100 -0.004 0.000 1.036 173 R CB 0.174 30.453 30.300 -0.036 0.000 0.899 173 R HN 0.040 nan 8.270 nan 0.000 0.473 174 V N 1.226 121.179 119.914 0.065 0.000 2.583 174 V HA -0.014 4.108 4.120 0.003 0.000 0.287 174 V C -0.189 176.032 176.094 0.211 0.000 1.051 174 V CA -0.543 61.841 62.300 0.140 0.000 1.010 174 V CB 0.665 32.562 31.823 0.123 0.000 0.988 174 V HN 0.112 nan 8.190 nan 0.000 0.478 175 Y N 3.482 123.883 120.300 0.169 0.000 2.365 175 Y HA 0.554 5.106 4.550 0.003 0.000 0.340 175 Y C 0.613 176.662 175.900 0.248 0.000 1.016 175 Y CA 0.693 58.895 58.100 0.170 0.000 1.196 175 Y CB 0.819 39.365 38.460 0.143 0.000 1.167 175 Y HN 0.919 nan 8.280 nan 0.000 0.509 176 G N 6.061 114.653 108.800 -0.347 0.000 3.017 176 G HA2 -0.210 3.751 3.960 0.003 0.000 0.680 176 G HA3 -0.210 3.751 3.960 0.003 0.000 0.680 176 G C 0.102 174.982 174.900 -0.033 0.000 1.179 176 G CA -0.027 44.951 45.100 -0.204 0.000 1.142 176 G HN 0.799 nan 8.290 nan 0.000 0.489 177 Q N 1.402 121.166 119.800 -0.059 0.000 2.096 177 Q HA -0.245 4.097 4.340 0.003 0.000 0.208 177 Q C 2.928 178.945 176.000 0.029 0.000 0.993 177 Q CA 3.142 58.942 55.803 -0.005 0.000 0.862 177 Q CB -0.156 28.571 28.738 -0.018 0.000 0.915 177 Q HN 1.334 nan 8.270 nan 0.000 0.416 178 S N -0.610 115.102 115.700 0.020 0.000 2.380 178 S HA -0.237 4.235 4.470 0.003 0.000 0.229 178 S C 2.045 176.697 174.600 0.087 0.000 1.043 178 S CA 2.096 60.319 58.200 0.038 0.000 1.038 178 S CB -1.110 62.104 63.200 0.024 0.000 0.872 178 S HN 0.644 nan 8.310 nan 0.000 0.456 179 T N -0.099 114.540 114.554 0.142 0.000 3.009 179 T HA 0.155 4.507 4.350 0.003 0.000 0.258 179 T C 1.954 176.820 174.700 0.276 0.000 1.063 179 T CA 0.444 62.700 62.100 0.260 0.000 1.139 179 T CB -0.357 68.745 68.868 0.390 0.000 0.890 179 T HN 0.419 nan 8.240 nan 0.000 0.471 180 R N 0.521 121.133 120.500 0.187 0.000 2.083 180 R HA -0.112 4.230 4.340 0.003 0.000 0.237 180 R C 2.567 178.951 176.300 0.140 0.000 1.137 180 R CA 1.977 58.166 56.100 0.147 0.000 0.951 180 R CB -0.320 30.035 30.300 0.092 0.000 0.851 180 R HN 0.468 nan 8.270 nan 0.000 0.434 181 E N 0.754 121.020 120.200 0.111 0.000 2.110 181 E HA -0.173 4.179 4.350 0.003 0.000 0.193 181 E C 1.704 178.371 176.600 0.112 0.000 0.988 181 E CA 0.876 57.329 56.400 0.088 0.000 0.804 181 E CB -0.214 29.518 29.700 0.052 0.000 0.745 181 E HN 0.125 nan 8.360 nan 0.000 0.458 182 L N 0.059 121.375 121.223 0.155 0.000 2.083 182 L HA -0.044 4.298 4.340 0.003 0.000 0.209 182 L C 2.104 179.192 176.870 0.363 0.000 1.083 182 L CA 1.498 56.452 54.840 0.190 0.000 0.752 182 L CB -0.468 41.656 42.059 0.109 0.000 0.899 182 L HN 0.269 nan 8.230 nan 0.000 0.433 183 L N -1.273 120.205 121.223 0.426 0.000 2.056 183 L HA -0.186 4.156 4.340 0.003 0.000 0.207 183 L C 2.698 179.710 176.870 0.236 0.000 1.078 183 L CA 1.192 56.248 54.840 0.361 0.000 0.749 183 L CB -0.472 41.715 42.059 0.213 0.000 0.901 183 L HN 0.177 nan 8.230 nan 0.000 0.433 184 R N -0.122 120.472 120.500 0.157 0.000 2.062 184 R HA -0.132 4.210 4.340 0.003 0.000 0.231 184 R C 2.661 178.999 176.300 0.063 0.000 1.136 184 R CA 1.727 57.889 56.100 0.104 0.000 0.948 184 R CB -0.535 29.812 30.300 0.078 0.000 0.845 184 R HN 0.468 nan 8.270 nan 0.000 0.430 185 S N 0.041 115.768 115.700 0.044 0.000 2.368 185 S HA -0.120 4.352 4.470 0.003 0.000 0.225 185 S C 2.016 176.577 174.600 -0.066 0.000 1.030 185 S CA 1.672 59.870 58.200 -0.003 0.000 0.999 185 S CB -0.564 62.634 63.200 -0.004 0.000 0.844 185 S HN 0.189 nan 8.310 nan 0.000 0.459 186 T N 1.120 115.600 114.554 -0.123 0.000 2.708 186 T HA 0.093 4.445 4.350 0.003 0.000 0.266 186 T C 1.154 175.539 174.700 -0.525 0.000 1.037 186 T CA 1.697 63.552 62.100 -0.408 0.000 1.146 186 T CB -0.383 68.117 68.868 -0.613 0.000 0.865 186 T HN 0.573 nan 8.240 nan 0.000 0.435 187 F N -0.209 119.729 119.950 -0.020 0.000 2.619 187 F HA 0.396 4.924 4.527 0.003 0.000 0.281 187 F C 2.183 177.924 175.800 -0.099 0.000 1.065 187 F CA -0.291 57.652 58.000 -0.094 0.000 1.304 187 F CB 0.206 39.089 39.000 -0.195 0.000 1.059 187 F HN -0.117 nan 8.300 nan 0.000 0.648 188 K N 1.312 121.776 120.400 0.107 0.000 2.076 188 K HA 0.034 4.355 4.320 0.003 0.000 0.204 188 K C 2.199 178.810 176.600 0.018 0.000 1.051 188 K CA 1.178 57.488 56.287 0.040 0.000 0.949 188 K CB -0.228 32.307 32.500 0.059 0.000 0.726 188 K HN 0.124 nan 8.250 nan 0.000 0.443 189 A N 1.674 124.504 122.820 0.018 0.000 1.908 189 A HA -0.216 4.106 4.320 0.003 0.000 0.218 189 A C 1.666 179.251 177.584 0.002 0.000 1.181 189 A CA 2.117 54.159 52.037 0.007 0.000 0.627 189 A CB -0.691 18.310 19.000 0.002 0.000 0.818 189 A HN 0.430 nan 8.150 nan 0.000 0.445 190 D N -0.029 120.371 120.400 0.000 0.000 2.117 190 D HA -0.047 4.594 4.640 0.003 0.000 0.197 190 D C 2.264 178.565 176.300 0.001 0.000 0.987 190 D CA 1.542 55.543 54.000 0.001 0.000 0.829 190 D CB -0.477 40.324 40.800 0.001 0.000 0.961 190 D HN 0.430 nan 8.370 nan 0.000 0.460 191 A N 0.694 123.511 122.820 -0.005 0.000 1.902 191 A HA -0.232 4.090 4.320 0.003 0.000 0.217 191 A C 2.173 179.743 177.584 -0.023 0.000 1.181 191 A CA 1.833 53.857 52.037 -0.022 0.000 0.623 191 A CB -0.601 18.368 19.000 -0.051 0.000 0.818 191 A HN 0.144 nan 8.150 nan 0.000 0.443 192 Q N -0.122 119.668 119.800 -0.018 0.000 2.084 192 Q HA -0.030 4.311 4.340 0.003 0.000 0.202 192 Q C 2.051 178.048 176.000 -0.004 0.000 0.978 192 Q CA 2.175 57.968 55.803 -0.018 0.000 0.844 192 Q CB -0.585 28.147 28.738 -0.009 0.000 0.898 192 Q HN 0.550 nan 8.270 nan 0.000 0.426 193 A N 0.328 123.151 122.820 0.005 0.000 1.933 193 A HA -0.138 4.184 4.320 0.003 0.000 0.218 193 A C 2.099 179.700 177.584 0.027 0.000 1.175 193 A CA 1.324 53.370 52.037 0.016 0.000 0.628 193 A CB -0.783 18.225 19.000 0.013 0.000 0.814 193 A HN 0.510 nan 8.150 nan 0.000 0.444 194 L N -0.962 120.275 121.223 0.025 0.000 2.072 194 L HA -0.124 4.217 4.340 0.003 0.000 0.205 194 L C 2.801 179.713 176.870 0.070 0.000 1.079 194 L CA 1.503 56.368 54.840 0.042 0.000 0.752 194 L CB -0.444 41.635 42.059 0.034 0.000 0.906 194 L HN 0.457 nan 8.230 nan 0.000 0.436 195 R N 0.490 121.017 120.500 0.044 0.000 2.070 195 R HA -0.201 4.140 4.340 0.003 0.000 0.233 195 R C 1.709 178.092 176.300 0.137 0.000 1.137 195 R CA 2.109 58.243 56.100 0.058 0.000 0.945 195 R CB -0.674 29.564 30.300 -0.103 0.000 0.845 195 R HN 0.380 nan 8.270 nan 0.000 0.430 196 D N 0.385 120.823 120.400 0.063 0.000 2.133 196 D HA -0.208 4.434 4.640 0.003 0.000 0.195 196 D C 1.962 178.308 176.300 0.076 0.000 0.997 196 D CA 1.228 55.264 54.000 0.059 0.000 0.840 196 D CB -0.349 40.468 40.800 0.028 0.000 0.947 196 D HN 0.322 nan 8.370 nan 0.000 0.452 197 R N 0.147 120.699 120.500 0.086 0.000 2.193 197 R HA -0.110 4.232 4.340 0.003 0.000 0.229 197 R C 1.123 177.492 176.300 0.115 0.000 1.110 197 R CA 0.733 56.891 56.100 0.097 0.000 0.988 197 R CB -0.026 30.320 30.300 0.076 0.000 0.871 197 R HN 0.072 nan 8.270 nan 0.000 0.458 198 L N 0.753 122.043 121.223 0.113 0.000 2.607 198 L HA 0.141 4.482 4.340 0.003 0.000 0.228 198 L C 1.615 178.412 176.870 -0.122 0.000 1.123 198 L CA 0.430 55.307 54.840 0.062 0.000 0.890 198 L CB -0.015 42.108 42.059 0.107 0.000 1.103 198 L HN 0.240 nan 8.230 nan 0.000 0.468 199 I N -1.480 119.016 120.570 -0.122 0.000 2.286 199 I HA -0.339 3.833 4.170 0.003 0.000 0.248 199 I C 2.194 178.057 176.117 -0.423 0.000 1.115 199 I CA 1.537 62.636 61.300 -0.334 0.000 1.392 199 I CB 0.090 37.920 38.000 -0.283 0.000 1.065 199 I HN 0.223 nan 8.210 nan 0.000 0.418 200 Y N 1.191 121.382 120.300 -0.182 0.000 2.145 200 Y HA -0.292 4.260 4.550 0.003 0.000 0.286 200 Y C 2.326 178.151 175.900 -0.125 0.000 1.145 200 Y CA 1.598 59.597 58.100 -0.169 0.000 1.148 200 Y CB -0.625 37.799 38.460 -0.061 0.000 0.981 200 Y HN 0.239 nan 8.280 nan 0.000 0.507 201 D N 0.174 120.606 120.400 0.054 0.000 2.104 201 D HA -0.183 4.459 4.640 0.003 0.000 0.194 201 D C 1.981 178.201 176.300 -0.133 0.000 0.994 201 D CA 1.567 55.577 54.000 0.017 0.000 0.830 201 D CB -0.459 40.403 40.800 0.103 0.000 0.959 201 D HN 0.251 nan 8.370 nan 0.000 0.452 202 I N 0.571 120.955 120.570 -0.309 0.000 2.353 202 I HA -0.164 4.008 4.170 0.003 0.000 0.248 202 I C 2.241 178.223 176.117 -0.225 0.000 1.119 202 I CA 1.068 62.134 61.300 -0.390 0.000 1.417 202 I CB -0.370 37.129 38.000 -0.835 0.000 1.078 202 I HN -0.042 nan 8.210 nan 0.000 0.421 203 T N -0.025 114.400 114.554 -0.216 0.000 2.708 203 T HA -0.182 4.170 4.350 0.003 0.000 0.266 203 T C 2.080 176.776 174.700 -0.006 0.000 1.037 203 T CA 1.789 63.823 62.100 -0.110 0.000 1.146 203 T CB -0.646 68.099 68.868 -0.204 0.000 0.865 203 T HN 0.351 nan 8.240 nan 0.000 0.435 204 V N 1.218 121.148 119.914 0.027 0.000 2.515 204 V HA 0.056 4.178 4.120 0.003 0.000 0.250 204 V C 2.558 178.663 176.094 0.018 0.000 1.058 204 V CA 1.598 63.939 62.300 0.068 0.000 1.064 204 V CB -1.259 30.627 31.823 0.106 0.000 0.675 204 V HN 0.440 nan 8.190 nan 0.000 0.461 205 A N 0.101 122.906 122.820 -0.026 0.000 1.933 205 A HA -0.103 4.219 4.320 0.003 0.000 0.218 205 A C 2.262 179.832 177.584 -0.023 0.000 1.175 205 A CA 2.307 54.318 52.037 -0.042 0.000 0.628 205 A CB -0.533 18.405 19.000 -0.102 0.000 0.814 205 A HN 0.601 nan 8.150 nan 0.000 0.444 206 M N -0.956 118.635 119.600 -0.015 0.000 2.099 206 M HA -0.096 4.386 4.480 0.003 0.000 0.262 206 M C 2.018 178.325 176.300 0.011 0.000 1.067 206 M CA 1.246 56.549 55.300 0.005 0.000 1.124 206 M CB -0.163 32.450 32.600 0.022 0.000 1.353 206 M HN 0.134 nan 8.290 nan 0.000 0.410 207 K N 0.285 120.699 120.400 0.023 0.000 2.155 207 K HA 0.032 4.354 4.320 0.003 0.000 0.203 207 K C 2.008 178.618 176.600 0.016 0.000 1.052 207 K CA 1.324 57.628 56.287 0.028 0.000 0.948 207 K CB -0.554 31.979 32.500 0.056 0.000 0.728 207 K HN 0.298 nan 8.250 nan 0.000 0.448 208 A N 2.130 124.959 122.820 0.015 0.000 1.877 208 A HA -0.219 4.103 4.320 0.003 0.000 0.216 208 A C 2.215 179.804 177.584 0.008 0.000 1.186 208 A CA 1.956 53.999 52.037 0.010 0.000 0.620 208 A CB -0.467 18.539 19.000 0.010 0.000 0.822 208 A HN 0.439 nan 8.150 nan 0.000 0.443 209 R N -0.130 120.373 120.500 0.005 0.000 2.148 209 R HA -0.037 4.304 4.340 0.003 0.000 0.223 209 R C 1.913 178.218 176.300 0.007 0.000 1.088 209 R CA 1.543 57.646 56.100 0.004 0.000 0.985 209 R CB -0.449 29.850 30.300 -0.002 0.000 0.880 209 R HN 0.630 nan 8.270 nan 0.000 0.451 210 E N 0.877 121.081 120.200 0.007 0.000 2.110 210 E HA -0.184 4.167 4.350 0.003 0.000 0.193 210 E C 1.871 178.479 176.600 0.012 0.000 0.988 210 E CA 1.196 57.601 56.400 0.008 0.000 0.804 210 E CB -0.103 29.602 29.700 0.009 0.000 0.745 210 E HN 0.497 nan 8.360 nan 0.000 0.458 211 A N 1.188 124.014 122.820 0.010 0.000 1.845 211 A HA -0.234 4.087 4.320 0.003 0.000 0.215 211 A C 2.204 179.810 177.584 0.036 0.000 1.195 211 A CA 1.553 53.598 52.037 0.014 0.000 0.616 211 A CB -0.656 18.343 19.000 -0.003 0.000 0.832 211 A HN 0.274 nan 8.150 nan 0.000 0.443 212 Q N -0.027 119.791 119.800 0.031 0.000 2.045 212 Q HA -0.241 4.101 4.340 0.003 0.000 0.206 212 Q C 1.703 177.721 176.000 0.030 0.000 0.991 212 Q CA 2.086 57.909 55.803 0.033 0.000 0.851 212 Q CB -0.674 28.078 28.738 0.022 0.000 0.911 212 Q HN 0.661 nan 8.270 nan 0.000 0.418 213 D N 0.201 120.614 120.400 0.021 0.000 2.178 213 D HA -0.103 4.539 4.640 0.003 0.000 0.201 213 D C 1.707 178.020 176.300 0.022 0.000 0.980 213 D CA 1.312 55.322 54.000 0.017 0.000 0.842 213 D CB -0.201 40.605 40.800 0.010 0.000 0.948 213 D HN 0.293 nan 8.370 nan 0.000 0.472 214 A N 0.598 123.436 122.820 0.030 0.000 1.873 214 A HA -0.115 4.207 4.320 0.003 0.000 0.215 214 A C 2.443 180.055 177.584 0.047 0.000 1.186 214 A CA 1.906 53.965 52.037 0.037 0.000 0.616 214 A CB -0.901 18.125 19.000 0.043 0.000 0.823 214 A HN 0.231 nan 8.150 nan 0.000 0.442 215 V N -1.181 118.771 119.914 0.062 0.000 2.358 215 V HA -0.208 3.913 4.120 0.003 0.000 0.246 215 V C 1.898 178.009 176.094 0.028 0.000 1.047 215 V CA 2.363 64.697 62.300 0.057 0.000 1.035 215 V CB -0.940 30.928 31.823 0.075 0.000 0.658 215 V HN 0.521 nan 8.190 nan 0.000 0.452 216 K N 1.415 121.830 120.400 0.024 0.000 2.281 216 K HA 0.061 4.383 4.320 0.003 0.000 0.203 216 K C 1.874 178.480 176.600 0.010 0.000 1.046 216 K CA 1.386 57.681 56.287 0.013 0.000 0.938 216 K CB -0.366 32.141 32.500 0.012 0.000 0.737 216 K HN 0.654 nan 8.250 nan 0.000 0.458 217 A N 0.665 123.493 122.820 0.014 0.000 2.423 217 A HA 0.306 4.628 4.320 0.003 0.000 0.246 217 A C 0.928 178.518 177.584 0.011 0.000 1.278 217 A CA 0.301 52.344 52.037 0.011 0.000 0.903 217 A CB -0.010 18.997 19.000 0.012 0.000 0.997 217 A HN 0.292 nan 8.150 nan 0.000 0.510 218 G N 0.540 109.346 108.800 0.011 0.000 2.350 218 G HA2 -0.255 3.707 3.960 0.003 0.000 0.298 218 G HA3 -0.255 3.707 3.960 0.003 0.000 0.298 218 G C -0.205 174.704 174.900 0.016 0.000 1.037 218 G CA 0.454 45.559 45.100 0.008 0.000 1.074 218 G HN 0.653 nan 8.290 nan 0.000 0.511 219 N N -0.134 118.583 118.700 0.029 0.000 2.690 219 N HA 0.326 5.068 4.740 0.003 0.000 0.255 219 N C 1.308 176.858 175.510 0.066 0.000 1.195 219 N CA -0.730 52.342 53.050 0.037 0.000 0.790 219 N CB 0.614 39.120 38.487 0.031 0.000 1.216 219 N HN 0.131 nan 8.380 nan 0.000 0.528 220 L N 0.512 121.781 121.223 0.076 0.000 2.240 220 L HA 0.017 4.359 4.340 0.003 0.000 0.211 220 L C 0.940 177.915 176.870 0.176 0.000 1.106 220 L CA 0.661 55.592 54.840 0.152 0.000 0.793 220 L CB 0.074 42.191 42.059 0.097 0.000 0.927 220 L HN 0.329 nan 8.230 nan 0.000 0.446 221 D N 0.311 120.769 120.400 0.097 0.000 2.117 221 D HA -0.186 4.456 4.640 0.003 0.000 0.198 221 D C 2.076 178.403 176.300 0.044 0.000 0.982 221 D CA 1.089 55.130 54.000 0.068 0.000 0.828 221 D CB 0.094 40.920 40.800 0.044 0.000 0.967 221 D HN 0.163 nan 8.370 nan 0.000 0.464 222 K N 0.633 121.059 120.400 0.043 0.000 2.057 222 K HA -0.047 4.275 4.320 0.003 0.000 0.206 222 K C 1.949 178.559 176.600 0.017 0.000 1.050 222 K CA 1.255 57.557 56.287 0.026 0.000 0.935 222 K CB -0.028 32.488 32.500 0.026 0.000 0.715 222 K HN 0.021 nan 8.250 nan 0.000 0.439 223 A N 1.045 123.893 122.820 0.047 0.000 1.898 223 A HA -0.156 4.165 4.320 0.003 0.000 0.216 223 A C 2.008 179.508 177.584 -0.139 0.000 1.181 223 A CA 1.778 53.830 52.037 0.026 0.000 0.620 223 A CB -0.459 18.640 19.000 0.165 0.000 0.819 223 A HN 0.276 nan 8.150 nan 0.000 0.442 224 K N 0.391 120.690 120.400 -0.168 0.000 2.026 224 K HA 0.013 4.335 4.320 0.003 0.000 0.208 224 K C 1.986 178.459 176.600 -0.212 0.000 1.048 224 K CA 1.734 57.792 56.287 -0.381 0.000 0.929 224 K CB -0.634 31.766 32.500 -0.167 0.000 0.713 224 K HN 0.303 nan 8.250 nan 0.000 0.439 225 A N 0.491 123.252 122.820 -0.098 0.000 1.902 225 A HA -0.040 4.282 4.320 0.003 0.000 0.217 225 A C 2.376 179.926 177.584 -0.058 0.000 1.181 225 A CA 2.054 54.054 52.037 -0.061 0.000 0.623 225 A CB -1.077 17.909 19.000 -0.024 0.000 0.818 225 A HN 0.430 nan 8.150 nan 0.000 0.443 226 A N -0.810 121.978 122.820 -0.054 0.000 1.902 226 A HA -0.016 4.306 4.320 0.003 0.000 0.217 226 A C 2.126 179.676 177.584 -0.057 0.000 1.181 226 A CA 1.670 53.687 52.037 -0.034 0.000 0.623 226 A CB -0.540 18.448 19.000 -0.020 0.000 0.818 226 A HN 0.500 nan 8.150 nan 0.000 0.443 227 L N -0.073 121.075 121.223 -0.125 0.000 2.056 227 L HA -0.140 4.202 4.340 0.003 0.000 0.207 227 L C 1.761 178.554 176.870 -0.129 0.000 1.078 227 L CA 2.061 56.809 54.840 -0.152 0.000 0.749 227 L CB -0.492 41.385 42.059 -0.303 0.000 0.901 227 L HN 0.321 nan 8.230 nan 0.000 0.433 228 D N -0.791 119.526 120.400 -0.139 0.000 2.133 228 D HA -0.234 4.407 4.640 0.003 0.000 0.195 228 D C 2.153 178.381 176.300 -0.120 0.000 0.997 228 D CA 1.232 55.161 54.000 -0.118 0.000 0.840 228 D CB -0.075 40.664 40.800 -0.102 0.000 0.947 228 D HN 0.501 nan 8.370 nan 0.000 0.452 229 Q N 0.222 119.973 119.800 -0.082 0.000 2.046 229 Q HA -0.094 4.248 4.340 0.003 0.000 0.200 229 Q C 2.522 178.502 176.000 -0.032 0.000 0.975 229 Q CA 0.764 56.526 55.803 -0.068 0.000 0.836 229 Q CB -0.184 28.601 28.738 0.079 0.000 0.896 229 Q HN 0.175 nan 8.270 nan 0.000 0.428 230 V N 2.396 122.319 119.914 0.016 0.000 2.233 230 V HA -0.345 3.777 4.120 0.003 0.000 0.252 230 V C 1.870 177.963 176.094 -0.002 0.000 1.063 230 V CA 2.219 64.541 62.300 0.037 0.000 1.032 230 V CB -0.777 31.051 31.823 0.007 0.000 0.645 230 V HN 0.403 nan 8.190 nan 0.000 0.446 231 N N -0.459 118.208 118.700 -0.056 0.000 2.205 231 N HA -0.206 4.536 4.740 0.003 0.000 0.186 231 N C 1.860 177.303 175.510 -0.111 0.000 1.015 231 N CA 1.500 54.509 53.050 -0.069 0.000 0.862 231 N CB -0.374 38.068 38.487 -0.076 0.000 0.986 231 N HN 0.674 nan 8.380 nan 0.000 0.429 232 Q N -0.669 118.997 119.800 -0.222 0.000 2.079 232 Q HA -0.084 4.258 4.340 0.003 0.000 0.200 232 Q C 0.845 176.651 176.000 -0.324 0.000 0.974 232 Q CA 1.280 56.848 55.803 -0.393 0.000 0.840 232 Q CB 0.076 28.362 28.738 -0.754 0.000 0.898 232 Q HN 0.539 nan 8.270 nan 0.000 0.430 233 Y N -2.024 118.308 120.300 0.053 0.000 2.442 233 Y HA 0.093 4.645 4.550 0.003 0.000 0.250 233 Y C 1.777 177.687 175.900 0.016 0.000 1.113 233 Y CA -0.205 57.949 58.100 0.091 0.000 1.273 233 Y CB 0.689 39.297 38.460 0.246 0.000 1.138 233 Y HN 0.000 nan 8.280 nan 0.000 0.522 234 V N 0.459 120.448 119.914 0.124 0.000 2.759 234 V HA -0.203 3.919 4.120 0.003 0.000 0.256 234 V C 1.944 178.052 176.094 0.024 0.000 1.080 234 V CA 2.265 64.611 62.300 0.078 0.000 1.101 234 V CB -0.438 31.415 31.823 0.050 0.000 0.698 234 V HN 0.519 nan 8.190 nan 0.000 0.477 235 S N -1.350 114.345 115.700 -0.010 0.000 2.607 235 S HA 0.037 4.509 4.470 0.003 0.000 0.224 235 S C 1.457 176.001 174.600 -0.094 0.000 0.969 235 S CA 0.580 58.755 58.200 -0.041 0.000 0.927 235 S CB -0.218 62.955 63.200 -0.046 0.000 0.772 235 S HN 0.713 nan 8.310 nan 0.000 0.533 236 K N 1.118 121.430 120.400 -0.147 0.000 2.402 236 K HA 0.254 4.576 4.320 0.003 0.000 0.204 236 K C 0.323 176.818 176.600 -0.176 0.000 1.056 236 K CA 0.052 56.145 56.287 -0.324 0.000 1.069 236 K CB 1.115 33.076 32.500 -0.897 0.000 0.888 236 K HN 0.436 nan 8.250 nan 0.000 0.546 237 V N 0.679 120.583 119.914 -0.016 0.000 3.178 237 V HA 0.033 4.155 4.120 0.003 0.000 0.306 237 V C 0.758 176.878 176.094 0.042 0.000 1.107 237 V CA -0.441 61.902 62.300 0.072 0.000 1.195 237 V CB 0.525 32.407 31.823 0.098 0.000 0.993 237 V HN 0.294 nan 8.190 nan 0.000 0.493 238 T N 0.007 114.603 114.554 0.069 0.000 2.771 238 T HA 0.226 4.578 4.350 0.003 0.000 0.290 238 T C 0.688 175.382 174.700 -0.010 0.000 1.005 238 T CA 0.357 62.471 62.100 0.023 0.000 0.944 238 T CB 0.728 69.608 68.868 0.019 0.000 1.147 238 T HN 0.733 nan 8.240 nan 0.000 0.534 239 D N 0.061 120.429 120.400 -0.052 0.000 2.224 239 D HA 0.061 4.703 4.640 0.003 0.000 0.205 239 D C 2.346 178.549 176.300 -0.162 0.000 0.965 239 D CA 1.236 55.189 54.000 -0.078 0.000 0.852 239 D CB -0.750 40.007 40.800 -0.072 0.000 0.947 239 D HN 0.700 nan 8.370 nan 0.000 0.494 240 A N 0.139 122.781 122.820 -0.298 0.000 1.927 240 A HA -0.185 4.136 4.320 0.003 0.000 0.220 240 A C 1.215 178.303 177.584 -0.826 0.000 1.185 240 A CA 1.343 52.964 52.037 -0.694 0.000 0.639 240 A CB -0.537 17.813 19.000 -1.083 0.000 0.820 240 A HN 0.308 nan 8.150 nan 0.000 0.451 241 F N -2.129 117.820 119.950 -0.002 0.000 2.837 241 F HA 0.303 4.832 4.527 0.003 0.000 0.328 241 F C 1.205 177.005 175.800 -0.000 0.000 1.173 241 F CA -0.257 57.742 58.000 -0.002 0.000 1.160 241 F CB 0.226 39.222 39.000 -0.007 0.000 1.115 241 F HN 0.064 nan 8.300 nan 0.000 0.512 242 K N 1.646 122.103 120.400 0.096 0.000 2.009 242 K HA -0.191 4.131 4.320 0.003 0.000 0.210 242 K C 2.268 178.907 176.600 0.065 0.000 1.049 242 K CA 1.783 58.113 56.287 0.071 0.000 0.929 242 K CB -0.155 32.360 32.500 0.025 0.000 0.714 242 K HN 0.311 nan 8.250 nan 0.000 0.440 243 A N 1.208 124.059 122.820 0.052 0.000 1.877 243 A HA -0.239 4.083 4.320 0.003 0.000 0.216 243 A C 2.048 179.665 177.584 0.055 0.000 1.186 243 A CA 1.956 54.019 52.037 0.044 0.000 0.620 243 A CB -0.678 18.342 19.000 0.032 0.000 0.822 243 A HN 0.650 nan 8.150 nan 0.000 0.443 244 E N -0.211 120.037 120.200 0.081 0.000 2.077 244 E HA -0.155 4.197 4.350 0.003 0.000 0.193 244 E C 1.923 178.558 176.600 0.060 0.000 0.989 244 E CA 1.115 57.559 56.400 0.073 0.000 0.800 244 E CB -0.217 29.542 29.700 0.098 0.000 0.746 244 E HN 0.613 nan 8.360 nan 0.000 0.452 245 L N 0.315 121.585 121.223 0.078 0.000 2.072 245 L HA -0.160 4.182 4.340 0.003 0.000 0.205 245 L C 2.730 179.628 176.870 0.046 0.000 1.079 245 L CA 1.165 56.040 54.840 0.059 0.000 0.752 245 L CB -0.302 41.806 42.059 0.082 0.000 0.906 245 L HN 0.233 nan 8.230 nan 0.000 0.436 246 Q N -0.242 119.585 119.800 0.046 0.000 2.124 246 Q HA -0.256 4.086 4.340 0.003 0.000 0.202 246 Q C 2.122 178.139 176.000 0.029 0.000 0.977 246 Q CA 1.444 57.267 55.803 0.034 0.000 0.850 246 Q CB 0.021 28.776 28.738 0.028 0.000 0.901 246 Q HN 0.156 nan 8.270 nan 0.000 0.429 247 K N 0.915 121.334 120.400 0.030 0.000 2.026 247 K HA -0.113 4.208 4.320 0.003 0.000 0.208 247 K C 1.812 178.426 176.600 0.023 0.000 1.048 247 K CA 1.506 57.809 56.287 0.026 0.000 0.929 247 K CB -0.523 31.993 32.500 0.027 0.000 0.713 247 K HN 0.173 nan 8.250 nan 0.000 0.439 248 A N 0.412 123.246 122.820 0.023 0.000 1.940 248 A HA -0.104 4.218 4.320 0.003 0.000 0.219 248 A C 2.348 179.943 177.584 0.020 0.000 1.176 248 A CA 2.213 54.261 52.037 0.019 0.000 0.631 248 A CB -1.013 17.995 19.000 0.013 0.000 0.814 248 A HN 0.443 nan 8.150 nan 0.000 0.446 249 A N -0.890 121.944 122.820 0.022 0.000 1.929 249 A HA -0.115 4.207 4.320 0.003 0.000 0.216 249 A C 2.087 179.683 177.584 0.020 0.000 1.176 249 A CA 1.479 53.528 52.037 0.020 0.000 0.628 249 A CB -0.464 18.549 19.000 0.022 0.000 0.816 249 A HN 0.623 nan 8.150 nan 0.000 0.444 250 Q N -0.228 119.585 119.800 0.022 0.000 2.119 250 Q HA -0.157 4.185 4.340 0.003 0.000 0.201 250 Q C 1.306 177.323 176.000 0.029 0.000 0.972 250 Q CA 1.470 57.288 55.803 0.024 0.000 0.847 250 Q CB -0.183 28.569 28.738 0.022 0.000 0.903 250 Q HN 0.555 nan 8.270 nan 0.000 0.433 251 D N 0.354 120.770 120.400 0.026 0.000 2.178 251 D HA -0.104 4.538 4.640 0.003 0.000 0.202 251 D C 1.660 177.982 176.300 0.037 0.000 0.974 251 D CA 1.254 55.271 54.000 0.028 0.000 0.841 251 D CB -0.121 40.693 40.800 0.023 0.000 0.953 251 D HN 0.291 nan 8.370 nan 0.000 0.478 252 A N 0.624 123.466 122.820 0.036 0.000 1.872 252 A HA -0.146 4.175 4.320 0.003 0.000 0.214 252 A C 2.041 179.669 177.584 0.074 0.000 1.187 252 A CA 1.314 53.378 52.037 0.045 0.000 0.614 252 A CB -0.381 18.633 19.000 0.022 0.000 0.826 252 A HN 0.094 nan 8.150 nan 0.000 0.442 253 K N -0.192 120.242 120.400 0.058 0.000 2.001 253 K HA -0.188 4.134 4.320 0.003 0.000 0.214 253 K C 2.212 178.891 176.600 0.131 0.000 1.050 253 K CA 1.523 57.863 56.287 0.089 0.000 0.934 253 K CB -0.376 32.156 32.500 0.054 0.000 0.718 253 K HN 0.361 nan 8.250 nan 0.000 0.443 254 A N 0.892 123.760 122.820 0.080 0.000 1.908 254 A HA -0.132 4.190 4.320 0.003 0.000 0.218 254 A C 2.294 179.913 177.584 0.058 0.000 1.181 254 A CA 2.074 54.147 52.037 0.060 0.000 0.627 254 A CB -0.823 18.200 19.000 0.038 0.000 0.818 254 A HN 0.521 nan 8.150 nan 0.000 0.445 255 A N -2.031 120.828 122.820 0.066 0.000 2.067 255 A HA -0.042 4.280 4.320 0.003 0.000 0.219 255 A C 2.038 179.669 177.584 0.078 0.000 1.158 255 A CA 1.550 53.620 52.037 0.055 0.000 0.661 255 A CB -0.626 18.406 19.000 0.053 0.000 0.801 255 A HN 0.786 nan 8.150 nan 0.000 0.452 256 Y N 0.531 120.829 120.300 -0.004 0.000 2.314 256 Y HA -0.050 4.502 4.550 0.003 0.000 0.294 256 Y C 2.150 178.044 175.900 -0.010 0.000 1.119 256 Y CA 1.507 59.603 58.100 -0.006 0.000 1.179 256 Y CB 0.066 38.524 38.460 -0.002 0.000 1.025 256 Y HN 0.303 nan 8.280 nan 0.000 0.541 257 E N 0.841 121.020 120.200 -0.034 0.000 2.031 257 E HA -0.208 4.143 4.350 0.003 0.000 0.193 257 E C 2.477 178.975 176.600 -0.169 0.000 0.994 257 E CA 1.169 57.494 56.400 -0.125 0.000 0.800 257 E CB -1.010 28.687 29.700 -0.004 0.000 0.752 257 E HN 0.540 nan 8.360 nan 0.000 0.447 258 A N 1.827 124.588 122.820 -0.098 0.000 1.971 258 A HA -0.241 4.081 4.320 0.003 0.000 0.222 258 A C 2.415 179.922 177.584 -0.128 0.000 1.182 258 A CA 2.658 54.640 52.037 -0.091 0.000 0.649 258 A CB -0.698 18.271 19.000 -0.051 0.000 0.818 258 A HN 0.299 nan 8.150 nan 0.000 0.458 259 A N -0.940 121.779 122.820 -0.168 0.000 2.066 259 A HA 0.322 4.644 4.320 0.003 0.000 0.218 259 A C 1.074 178.534 177.584 -0.207 0.000 1.157 259 A CA 0.151 52.086 52.037 -0.169 0.000 0.670 259 A CB -0.386 18.520 19.000 -0.157 0.000 0.804 259 A HN 0.468 nan 8.150 nan 0.000 0.453 260 L N 1.411 122.467 121.223 -0.277 0.000 2.461 260 L HA 0.172 4.514 4.340 0.003 0.000 0.272 260 L C 0.617 177.374 176.870 -0.189 0.000 1.197 260 L CA -0.205 54.486 54.840 -0.248 0.000 0.836 260 L CB 0.592 42.486 42.059 -0.275 0.000 1.105 260 L HN 0.332 nan 8.230 nan 0.000 0.477 261 T N 0.267 114.723 114.554 -0.163 0.000 2.771 261 T HA 0.348 4.700 4.350 0.003 0.000 0.291 261 T C -2.378 172.180 174.700 -0.237 0.000 0.954 261 T CA -1.973 60.020 62.100 -0.179 0.000 1.045 261 T CB 0.925 69.717 68.868 -0.128 0.000 0.917 261 T HN 0.348 nan 8.240 nan 0.000 0.484 262 P HA 0.261 nan 4.420 nan 0.000 0.263 262 P C -0.590 176.366 177.300 -0.573 0.000 1.195 262 P CA -0.164 62.494 63.100 -0.736 0.000 0.762 262 P CB 0.518 31.342 31.700 -1.459 0.000 0.799 263 K N 2.340 122.658 120.400 -0.135 0.000 2.435 263 K HA 0.450 4.772 4.320 0.003 0.000 0.251 263 K C -1.165 175.727 176.600 0.488 0.000 0.954 263 K CA -0.969 55.429 56.287 0.185 0.000 0.820 263 K CB 1.851 34.408 32.500 0.096 0.000 1.292 263 K HN 0.065 nan 8.250 nan 0.000 0.436 264 V N 3.760 123.943 119.914 0.448 0.000 2.432 264 V HA 0.113 4.234 4.120 0.003 0.000 0.271 264 V C 0.974 177.196 176.094 0.213 0.000 1.046 264 V CA 0.105 62.630 62.300 0.376 0.000 0.945 264 V CB 1.172 33.158 31.823 0.272 0.000 0.992 264 V HN 0.909 nan 8.190 nan 0.000 0.471 265 E N 3.054 123.351 120.200 0.162 0.000 2.166 265 E HA 0.081 4.433 4.350 0.003 0.000 0.192 265 E C 0.551 177.192 176.600 0.068 0.000 0.967 265 E CA 0.838 57.298 56.400 0.101 0.000 0.840 265 E CB 0.598 30.349 29.700 0.085 0.000 0.795 265 E HN 0.863 nan 8.360 nan 0.000 0.470 266 S N -1.113 114.615 115.700 0.046 0.000 2.633 266 S HA 0.415 4.887 4.470 0.003 0.000 0.271 266 S C -0.997 173.634 174.600 0.052 0.000 1.112 266 S CA -0.606 57.624 58.200 0.050 0.000 0.828 266 S CB 1.430 64.653 63.200 0.039 0.000 1.086 266 S HN 0.169 nan 8.310 nan 0.000 0.461 267 V N -0.951 119.019 119.914 0.094 0.000 2.876 267 V HA 1.029 5.151 4.120 0.003 0.000 0.312 267 V C -0.562 175.584 176.094 0.086 0.000 1.085 267 V CA -0.248 62.122 62.300 0.116 0.000 0.945 267 V CB 1.263 33.190 31.823 0.173 0.000 1.017 267 V HN 1.750 nan 8.190 nan 0.000 0.428 268 S N 1.844 117.507 115.700 -0.062 0.000 2.536 268 S HA 0.905 5.376 4.470 0.003 0.000 0.271 268 S C -0.162 174.213 174.600 -0.375 0.000 1.134 268 S CA -0.255 57.872 58.200 -0.121 0.000 0.897 268 S CB 1.332 64.515 63.200 -0.028 0.000 1.094 268 S HN 2.144 nan 8.310 nan 0.000 0.473 269 A N 1.623 124.186 122.820 -0.429 0.000 2.386 269 A HA 0.736 5.058 4.320 0.003 0.000 0.246 269 A C 0.514 178.011 177.584 -0.146 0.000 1.089 269 A CA -0.446 51.353 52.037 -0.397 0.000 0.790 269 A CB -0.219 18.786 19.000 0.009 0.000 1.042 269 A HN 0.933 nan 8.150 nan 0.000 0.497 270 I N -1.233 119.258 120.570 -0.131 0.000 3.623 270 I HA 0.180 4.351 4.170 0.003 0.000 0.253 270 I C 0.223 176.323 176.117 -0.029 0.000 1.144 270 I CA 0.452 61.702 61.300 -0.084 0.000 1.461 270 I CB 0.142 38.061 38.000 -0.135 0.000 1.575 270 I HN 0.859 nan 8.210 nan 0.000 0.445 271 D N -0.814 119.536 120.400 -0.084 0.000 2.846 271 D HA 0.130 4.772 4.640 0.003 0.000 0.273 271 D C 0.601 176.738 176.300 -0.273 0.000 1.145 271 D CA 0.098 54.064 54.000 -0.056 0.000 1.091 271 D CB 0.246 41.004 40.800 -0.069 0.000 1.364 271 D HN -0.007 nan 8.370 nan 0.000 0.613 272 S N -2.090 113.449 115.700 -0.269 0.000 2.603 272 S HA 0.056 4.528 4.470 0.003 0.000 0.220 272 S C 0.946 175.344 174.600 -0.336 0.000 0.967 272 S CA 0.822 58.723 58.200 -0.498 0.000 0.920 272 S CB -0.957 62.137 63.200 -0.178 0.000 0.773 272 S HN 0.704 nan 8.310 nan 0.000 0.529 273 T N -1.083 113.331 114.554 -0.234 0.000 3.399 273 T HA 0.494 4.846 4.350 0.003 0.000 0.305 273 T C -0.038 174.552 174.700 -0.183 0.000 0.983 273 T CA 0.086 62.083 62.100 -0.172 0.000 0.967 273 T CB -0.105 68.693 68.868 -0.117 0.000 1.186 273 T HN 0.529 nan 8.240 nan 0.000 0.504 274 S N 0.892 116.466 115.700 -0.210 0.000 2.567 274 S HA 0.814 5.286 4.470 0.003 0.000 0.270 274 S C -1.304 173.153 174.600 -0.238 0.000 1.152 274 S CA -1.140 56.906 58.200 -0.257 0.000 0.835 274 S CB 1.476 64.512 63.200 -0.273 0.000 1.115 274 S HN 0.719 nan 8.310 nan 0.000 0.459 275 F N -0.718 119.012 119.950 -0.367 0.000 2.626 275 F HA 0.810 5.338 4.527 0.002 0.000 0.311 275 F C -0.878 174.711 175.800 -0.351 0.000 1.088 275 F CA -1.077 56.630 58.000 -0.488 0.000 0.949 275 F CB 1.555 40.066 39.000 -0.816 0.000 1.322 275 F HN 0.817 nan 8.300 nan 0.000 0.461 276 K N 2.294 122.623 120.400 -0.118 0.000 2.183 276 K HA 0.672 4.993 4.320 0.003 0.000 0.274 276 K C -1.806 174.796 176.600 0.003 0.000 1.009 276 K CA -0.793 55.413 56.287 -0.134 0.000 0.888 276 K CB 1.872 34.299 32.500 -0.120 0.000 1.078 276 K HN 0.808 nan 8.250 nan 0.000 0.459 277 V N 3.794 123.648 119.914 -0.100 0.000 2.513 277 V HA 0.457 4.578 4.120 0.003 0.000 0.299 277 V C -1.078 174.745 176.094 -0.451 0.000 1.035 277 V CA -0.195 62.024 62.300 -0.136 0.000 0.889 277 V CB 2.002 33.820 31.823 -0.009 0.000 0.988 277 V HN 0.912 nan 8.190 nan 0.000 0.440 278 T N 7.714 122.028 114.554 -0.399 0.000 2.797 278 T HA 0.638 4.990 4.350 0.003 0.000 0.279 278 T C -0.792 173.674 174.700 -0.390 0.000 0.991 278 T CA 0.078 61.949 62.100 -0.381 0.000 0.979 278 T CB 0.851 69.645 68.868 -0.122 0.000 0.943 278 T HN 0.457 nan 8.240 nan 0.000 0.444 279 F N 0.932 120.957 119.950 0.125 0.000 2.492 279 F HA 0.385 4.914 4.527 0.002 0.000 0.327 279 F C 1.835 177.732 175.800 0.162 0.000 1.079 279 F CA -1.227 56.891 58.000 0.197 0.000 0.967 279 F CB 1.407 40.562 39.000 0.259 0.000 1.169 279 F HN 0.571 nan 8.300 nan 0.000 0.472 280 T N -1.631 113.138 114.554 0.358 0.000 3.272 280 T HA 0.229 4.581 4.350 0.003 0.000 0.250 280 T C -0.046 174.743 174.700 0.148 0.000 1.082 280 T CA -0.059 62.155 62.100 0.189 0.000 0.968 280 T CB -0.467 68.472 68.868 0.118 0.000 1.015 280 T HN 0.610 nan 8.240 nan 0.000 0.563 281 K N 1.410 121.943 120.400 0.223 0.000 2.594 281 K HA 0.242 4.564 4.320 0.003 0.000 0.274 281 K C -3.187 173.535 176.600 0.204 0.000 1.025 281 K CA -1.259 55.104 56.287 0.127 0.000 1.010 281 K CB 1.502 33.984 32.500 -0.030 0.000 1.377 281 K HN -0.149 nan 8.250 nan 0.000 0.429 282 P HA -0.114 nan 4.420 nan 0.000 0.264 282 P C -0.613 176.750 177.300 0.105 0.000 1.179 282 P CA -0.224 62.959 63.100 0.138 0.000 0.763 282 P CB 0.825 32.576 31.700 0.085 0.000 0.806 283 V N 2.769 122.687 119.914 0.008 0.000 2.483 283 V HA 0.195 4.317 4.120 0.003 0.000 0.295 283 V C 0.025 176.081 176.094 -0.064 0.000 1.035 283 V CA -0.769 61.458 62.300 -0.122 0.000 0.896 283 V CB 1.248 32.641 31.823 -0.718 0.000 0.986 283 V HN 0.484 nan 8.190 nan 0.000 0.447 284 D N 4.942 125.326 120.400 -0.026 0.000 2.426 284 D HA 0.010 4.652 4.640 0.003 0.000 0.261 284 D C 1.160 177.436 176.300 -0.039 0.000 1.245 284 D CA 0.545 54.535 54.000 -0.017 0.000 0.917 284 D CB 0.875 41.675 40.800 -0.000 0.000 1.123 284 D HN 0.633 nan 8.370 nan 0.000 0.508 285 K N 2.898 123.288 120.400 -0.017 0.000 2.442 285 K HA -0.090 4.232 4.320 0.003 0.000 0.198 285 K C 1.516 178.115 176.600 -0.002 0.000 1.044 285 K CA 0.932 57.215 56.287 -0.007 0.000 0.948 285 K CB 0.122 32.625 32.500 0.005 0.000 0.762 285 K HN 0.431 nan 8.250 nan 0.000 0.472 286 A N 1.169 123.986 122.820 -0.005 0.000 2.169 286 A HA -0.050 4.272 4.320 0.003 0.000 0.212 286 A C 2.037 179.621 177.584 0.000 0.000 1.153 286 A CA 1.208 53.246 52.037 0.001 0.000 0.756 286 A CB -0.331 18.670 19.000 0.002 0.000 0.813 286 A HN 0.378 nan 8.150 nan 0.000 0.471 287 T N -4.040 110.504 114.554 -0.017 0.000 3.014 287 T HA 0.426 4.778 4.350 0.003 0.000 0.250 287 T C 1.042 175.731 174.700 -0.018 0.000 1.060 287 T CA 0.624 62.705 62.100 -0.031 0.000 1.040 287 T CB -0.046 68.782 68.868 -0.065 0.000 0.971 287 T HN 0.465 nan 8.240 nan 0.000 0.497 288 A N 2.560 125.385 122.820 0.009 0.000 3.074 288 A HA 0.604 4.926 4.320 0.003 0.000 0.251 288 A C 0.552 178.251 177.584 0.192 0.000 1.695 288 A CA -0.841 51.275 52.037 0.132 0.000 1.343 288 A CB -1.399 17.656 19.000 0.093 0.000 1.078 288 A HN 0.824 nan 8.150 nan 0.000 0.644 289 I N -4.400 116.295 120.570 0.209 0.000 2.910 289 I HA 0.562 4.734 4.170 0.003 0.000 0.310 289 I C -2.252 174.023 176.117 0.263 0.000 1.043 289 I CA -2.963 58.431 61.300 0.156 0.000 1.053 289 I CB 1.535 39.588 38.000 0.089 0.000 1.242 289 I HN -0.077 nan 8.210 nan 0.000 0.452 290 P HA -0.216 nan 4.420 nan 0.000 0.217 290 P C 1.162 178.620 177.300 0.263 0.000 1.151 290 P CA 1.976 65.178 63.100 0.171 0.000 0.849 290 P CB -0.072 31.680 31.700 0.088 0.000 0.787 291 K N -1.316 119.200 120.400 0.192 0.000 2.283 291 K HA -0.052 4.270 4.320 0.003 0.000 0.202 291 K C 1.199 177.883 176.600 0.140 0.000 1.048 291 K CA 1.284 57.664 56.287 0.155 0.000 0.948 291 K CB -0.589 31.973 32.500 0.103 0.000 0.742 291 K HN -0.007 nan 8.250 nan 0.000 0.458 292 N N -0.003 118.786 118.700 0.149 0.000 2.314 292 N HA 0.127 4.869 4.740 0.003 0.000 0.200 292 N C -1.193 174.208 175.510 -0.182 0.000 1.135 292 N CA 0.226 53.258 53.050 -0.029 0.000 0.835 292 N CB 0.194 38.603 38.487 -0.129 0.000 0.989 292 N HN 0.095 nan 8.380 nan 0.000 0.478 293 F N -0.456 119.542 119.950 0.081 0.000 2.529 293 F HA 0.385 4.913 4.527 0.002 0.000 0.320 293 F C 0.350 176.217 175.800 0.112 0.000 1.118 293 F CA -0.890 57.183 58.000 0.121 0.000 0.915 293 F CB 1.962 41.068 39.000 0.176 0.000 1.161 293 F HN -0.353 nan 8.300 nan 0.000 0.445 294 S N 3.568 119.417 115.700 0.248 0.000 2.532 294 S HA 0.852 5.324 4.470 0.003 0.000 0.299 294 S C -1.215 173.466 174.600 0.135 0.000 1.105 294 S CA -0.401 57.890 58.200 0.151 0.000 1.018 294 S CB 0.611 63.855 63.200 0.074 0.000 1.021 294 S HN 0.418 nan 8.310 nan 0.000 0.483 295 I N 3.676 124.307 120.570 0.101 0.000 2.468 295 I HA 0.381 4.553 4.170 0.003 0.000 0.285 295 I C -0.340 175.812 176.117 0.058 0.000 1.039 295 I CA -0.090 61.257 61.300 0.079 0.000 1.074 295 I CB 2.189 40.260 38.000 0.119 0.000 1.228 295 I HN 0.471 nan 8.210 nan 0.000 0.436 296 T N 6.167 120.746 114.554 0.042 0.000 2.824 296 T HA 0.399 4.751 4.350 0.003 0.000 0.282 296 T C -0.486 174.196 174.700 -0.031 0.000 0.993 296 T CA -0.535 61.570 62.100 0.008 0.000 0.967 296 T CB 1.546 70.391 68.868 -0.039 0.000 0.960 296 T HN 0.355 nan 8.240 nan 0.000 0.441 297 L N 4.175 125.350 121.223 -0.080 0.000 2.698 297 L HA 0.160 4.501 4.340 0.003 0.000 0.272 297 L C 0.747 177.438 176.870 -0.298 0.000 1.154 297 L CA 0.106 54.711 54.840 -0.391 0.000 0.964 297 L CB -0.548 41.362 42.059 -0.249 0.000 1.272 297 L HN 0.602 nan 8.230 nan 0.000 0.483 298 K N 4.873 125.057 120.400 -0.360 0.000 2.524 298 K HA 0.225 4.547 4.320 0.003 0.000 0.279 298 K C 1.139 177.641 176.600 -0.165 0.000 0.993 298 K CA 0.827 56.980 56.287 -0.224 0.000 1.030 298 K CB 0.050 32.415 32.500 -0.224 0.000 0.891 298 K HN 0.973 nan 8.250 nan 0.000 0.488 299 G N 2.235 110.967 108.800 -0.114 0.000 2.189 299 G HA2 -0.314 3.648 3.960 0.003 0.000 0.267 299 G HA3 -0.314 3.648 3.960 0.003 0.000 0.267 299 G C 0.183 175.037 174.900 -0.077 0.000 0.975 299 G CA 0.943 45.991 45.100 -0.086 0.000 0.644 299 G HN 0.977 nan 8.290 nan 0.000 0.537 300 T N -3.834 110.669 114.554 -0.086 0.000 2.762 300 T HA 0.722 5.074 4.350 0.003 0.000 0.272 300 T C 0.582 175.249 174.700 -0.056 0.000 0.982 300 T CA 0.311 62.370 62.100 -0.067 0.000 1.013 300 T CB 1.849 70.672 68.868 -0.074 0.000 1.309 300 T HN 0.012 nan 8.240 nan 0.000 0.572 301 E N -0.073 120.101 120.200 -0.042 0.000 2.498 301 E HA 0.211 4.563 4.350 0.003 0.000 0.203 301 E C -0.350 176.231 176.600 -0.033 0.000 1.013 301 E CA -0.187 56.193 56.400 -0.033 0.000 0.927 301 E CB 0.532 30.219 29.700 -0.022 0.000 1.012 301 E HN 0.593 nan 8.360 nan 0.000 0.482 302 T N 2.199 116.733 114.554 -0.033 0.000 2.784 302 T HA 0.126 4.478 4.350 0.003 0.000 0.291 302 T C -0.049 174.636 174.700 -0.026 0.000 0.942 302 T CA 0.385 62.473 62.100 -0.020 0.000 1.161 302 T CB 0.483 69.348 68.868 -0.004 0.000 0.885 302 T HN -0.075 nan 8.240 nan 0.000 0.534 303 K N 3.116 123.479 120.400 -0.061 0.000 2.292 303 K HA 0.481 4.802 4.320 0.003 0.000 0.257 303 K C -0.944 175.536 176.600 -0.201 0.000 0.940 303 K CA -0.914 55.304 56.287 -0.115 0.000 0.811 303 K CB 1.805 34.204 32.500 -0.168 0.000 1.120 303 K HN 0.269 nan 8.250 nan 0.000 0.428 304 L N 2.739 123.892 121.223 -0.116 0.000 2.343 304 L HA 0.386 4.728 4.340 0.003 0.000 0.275 304 L C -0.649 176.142 176.870 -0.131 0.000 1.056 304 L CA -0.410 54.388 54.840 -0.070 0.000 0.804 304 L CB 0.368 42.458 42.059 0.052 0.000 1.203 304 L HN 0.430 nan 8.230 nan 0.000 0.440 305 Y N 2.387 122.783 120.300 0.160 0.000 2.320 305 Y HA 0.405 4.956 4.550 0.000 0.000 0.334 305 Y C -1.960 174.043 175.900 0.172 0.000 1.055 305 Y CA -2.304 55.916 58.100 0.201 0.000 1.143 305 Y CB 0.790 39.413 38.460 0.273 0.000 1.193 305 Y HN 0.426 nan 8.280 nan 0.000 0.477 306 P HA 0.128 nan 4.420 nan 0.000 0.280 306 P C 0.044 177.313 177.300 -0.052 0.000 1.244 306 P CA -0.466 62.676 63.100 0.070 0.000 0.784 306 P CB 1.588 33.340 31.700 0.087 0.000 0.913 307 K N 2.067 122.259 120.400 -0.347 0.000 2.190 307 K HA 0.113 4.435 4.320 0.003 0.000 0.202 307 K C 0.147 176.560 176.600 -0.311 0.000 1.045 307 K CA 0.621 56.527 56.287 -0.636 0.000 0.976 307 K CB 0.308 32.192 32.500 -1.025 0.000 0.849 307 K HN 0.594 nan 8.250 nan 0.000 0.468 308 S N -0.515 115.016 115.700 -0.282 0.000 2.550 308 S HA 0.514 4.986 4.470 0.003 0.000 0.270 308 S C -1.056 173.387 174.600 -0.263 0.000 1.145 308 S CA -1.074 56.998 58.200 -0.214 0.000 0.852 308 S CB 2.250 65.333 63.200 -0.196 0.000 1.119 308 S HN -0.108 nan 8.310 nan 0.000 0.465 309 V N 1.302 121.090 119.914 -0.209 0.000 2.487 309 V HA 0.574 4.696 4.120 0.003 0.000 0.298 309 V C -0.798 175.205 176.094 -0.151 0.000 1.028 309 V CA -0.535 61.617 62.300 -0.245 0.000 0.860 309 V CB 1.387 33.084 31.823 -0.210 0.000 0.991 309 V HN 0.986 nan 8.190 nan 0.000 0.427 310 E N 3.209 123.312 120.200 -0.162 0.000 2.186 310 E HA 0.503 4.855 4.350 0.003 0.000 0.255 310 E C -0.904 175.655 176.600 -0.068 0.000 0.881 310 E CA -0.403 55.935 56.400 -0.103 0.000 0.752 310 E CB 2.110 31.740 29.700 -0.116 0.000 1.176 310 E HN 0.508 nan 8.360 nan 0.000 0.421 311 V N 2.027 121.931 119.914 -0.017 0.000 2.732 311 V HA 0.144 4.266 4.120 0.003 0.000 0.297 311 V C 0.574 176.683 176.094 0.026 0.000 1.060 311 V CA -0.615 61.706 62.300 0.035 0.000 1.038 311 V CB 1.704 33.568 31.823 0.068 0.000 1.003 311 V HN 0.603 nan 8.190 nan 0.000 0.481 312 S N 2.757 118.486 115.700 0.047 0.000 2.498 312 S HA 0.036 4.508 4.470 0.003 0.000 0.281 312 S C 1.271 175.898 174.600 0.045 0.000 1.265 312 S CA -0.263 57.959 58.200 0.037 0.000 1.071 312 S CB 0.367 63.595 63.200 0.047 0.000 0.894 312 S HN 0.805 nan 8.310 nan 0.000 0.491 313 E N 2.655 122.871 120.200 0.027 0.000 2.171 313 E HA -0.132 4.220 4.350 0.003 0.000 0.197 313 E C 1.681 178.304 176.600 0.037 0.000 0.997 313 E CA 1.092 57.508 56.400 0.027 0.000 0.810 313 E CB -0.232 29.478 29.700 0.016 0.000 0.738 313 E HN 0.677 nan 8.360 nan 0.000 0.467 314 S N -0.589 115.133 115.700 0.037 0.000 2.559 314 S HA -0.078 4.394 4.470 0.003 0.000 0.250 314 S C 1.570 176.211 174.600 0.069 0.000 0.977 314 S CA 0.829 59.056 58.200 0.044 0.000 0.958 314 S CB -0.203 63.018 63.200 0.036 0.000 0.751 314 S HN 0.519 nan 8.310 nan 0.000 0.534 315 G N 1.474 110.324 108.800 0.083 0.000 3.757 315 G HA2 -0.278 3.684 3.960 0.003 0.000 0.215 315 G HA3 -0.278 3.684 3.960 0.003 0.000 0.215 315 G C 0.383 175.404 174.900 0.203 0.000 1.411 315 G CA 0.139 45.307 45.100 0.113 0.000 0.896 315 G HN 0.588 nan 8.290 nan 0.000 0.581 316 L N 0.805 122.164 121.223 0.227 0.000 3.094 316 L HA 0.640 4.981 4.340 0.003 0.000 0.254 316 L C 0.216 177.238 176.870 0.252 0.000 1.298 316 L CA 0.690 55.758 54.840 0.380 0.000 1.050 316 L CB -0.954 41.275 42.059 0.283 0.000 1.420 316 L HN 0.818 nan 8.230 nan 0.000 0.548 317 T N -0.486 114.175 114.554 0.177 0.000 3.291 317 T HA 0.770 5.122 4.350 0.003 0.000 0.344 317 T C -1.528 173.166 174.700 -0.009 0.000 1.293 317 T CA 0.210 62.272 62.100 -0.063 0.000 1.108 317 T CB 2.057 70.889 68.868 -0.060 0.000 1.231 317 T HN 0.509 nan 8.240 nan 0.000 0.474 318 A N 2.783 125.535 122.820 -0.112 0.000 2.454 318 A HA 0.846 5.168 4.320 0.003 0.000 0.302 318 A C -0.221 177.233 177.584 -0.218 0.000 1.079 318 A CA -0.798 51.195 52.037 -0.074 0.000 0.731 318 A CB 2.002 21.042 19.000 0.066 0.000 1.299 318 A HN 0.798 nan 8.150 nan 0.000 0.413 319 T N 1.329 115.732 114.554 -0.251 0.000 2.758 319 T HA 0.503 4.855 4.350 0.003 0.000 0.285 319 T C -0.602 173.787 174.700 -0.519 0.000 0.981 319 T CA -0.135 61.745 62.100 -0.367 0.000 0.965 319 T CB 0.833 69.540 68.868 -0.269 0.000 0.927 319 T HN 0.459 nan 8.240 nan 0.000 0.448 320 V N 4.653 124.058 119.914 -0.848 0.000 2.370 320 V HA 0.375 4.496 4.120 0.003 0.000 0.279 320 V C 0.513 176.155 176.094 -0.752 0.000 1.029 320 V CA -0.599 61.112 62.300 -0.981 0.000 0.870 320 V CB 1.521 32.399 31.823 -1.575 0.000 0.984 320 V HN 0.910 nan 8.190 nan 0.000 0.451 321 T N 6.913 121.174 114.554 -0.488 0.000 2.829 321 T HA 0.651 5.002 4.350 0.003 0.000 0.282 321 T C -0.212 174.305 174.700 -0.305 0.000 0.990 321 T CA -0.263 61.623 62.100 -0.356 0.000 1.028 321 T CB 0.915 69.603 68.868 -0.300 0.000 0.951 321 T HN 0.337 nan 8.240 nan 0.000 0.460 322 L N 2.359 123.454 121.223 -0.214 0.000 2.334 322 L HA 0.442 4.784 4.340 0.003 0.000 0.275 322 L C 0.749 177.544 176.870 -0.125 0.000 1.036 322 L CA -0.946 53.825 54.840 -0.116 0.000 0.807 322 L CB 1.130 43.179 42.059 -0.016 0.000 1.231 322 L HN 0.738 nan 8.230 nan 0.000 0.438 323 Y N -0.689 119.638 120.300 0.045 0.000 2.263 323 Y HA -0.105 4.447 4.550 0.004 0.000 0.292 323 Y C 0.967 176.895 175.900 0.046 0.000 1.130 323 Y CA 0.529 58.655 58.100 0.045 0.000 1.179 323 Y CB 0.285 38.791 38.460 0.077 0.000 0.998 323 Y HN 0.564 nan 8.280 nan 0.000 0.532 324 D N -0.463 120.073 120.400 0.225 0.000 2.340 324 D HA 0.169 4.811 4.640 0.003 0.000 0.251 324 D C -0.341 175.990 176.300 0.053 0.000 1.080 324 D CA 0.061 54.149 54.000 0.147 0.000 0.971 324 D CB 1.365 42.262 40.800 0.162 0.000 1.137 324 D HN -0.082 nan 8.370 nan 0.000 0.475 325 T N 0.828 115.406 114.554 0.040 0.000 2.829 325 T HA 0.411 4.762 4.350 0.003 0.000 0.282 325 T C 0.380 175.065 174.700 -0.025 0.000 0.990 325 T CA -0.635 61.460 62.100 -0.009 0.000 1.028 325 T CB 0.758 69.640 68.868 0.024 0.000 0.951 325 T HN 0.074 nan 8.240 nan 0.000 0.460 326 L N 2.695 123.830 121.223 -0.147 0.000 2.305 326 L HA 0.412 4.754 4.340 0.003 0.000 0.281 326 L C 0.021 176.966 176.870 0.126 0.000 1.085 326 L CA -0.941 53.800 54.840 -0.164 0.000 0.813 326 L CB 0.757 42.494 42.059 -0.537 0.000 1.157 326 L HN 0.334 nan 8.230 nan 0.000 0.436 327 V N 1.944 122.073 119.914 0.359 0.000 2.461 327 V HA 0.023 4.144 4.120 0.003 0.000 0.275 327 V C 0.291 176.668 176.094 0.472 0.000 1.047 327 V CA -0.525 61.989 62.300 0.358 0.000 0.955 327 V CB 1.136 33.106 31.823 0.246 0.000 0.988 327 V HN 0.684 nan 8.190 nan 0.000 0.471 328 D N 4.221 124.839 120.400 0.364 0.000 2.586 328 D HA 0.171 4.812 4.640 0.003 0.000 0.234 328 D C 1.243 177.585 176.300 0.070 0.000 1.132 328 D CA 1.808 55.864 54.000 0.093 0.000 0.860 328 D CB 0.646 41.451 40.800 0.008 0.000 1.159 328 D HN 1.006 nan 8.370 nan 0.000 0.490 329 G N 3.027 111.834 108.800 0.012 0.000 2.159 329 G HA2 -0.230 3.732 3.960 0.003 0.000 0.256 329 G HA3 -0.230 3.732 3.960 0.003 0.000 0.256 329 G C 0.292 175.221 174.900 0.047 0.000 0.977 329 G CA 0.306 45.416 45.100 0.018 0.000 0.652 329 G HN 0.542 nan 8.290 nan 0.000 0.531 330 K N 0.611 121.085 120.400 0.124 0.000 2.118 330 K HA 0.670 4.992 4.320 0.003 0.000 0.254 330 K C 0.048 176.640 176.600 -0.015 0.000 0.961 330 K CA -0.258 56.036 56.287 0.012 0.000 0.876 330 K CB 1.397 33.873 32.500 -0.039 0.000 1.077 330 K HN 0.104 nan 8.250 nan 0.000 0.440 331 T N 1.882 116.290 114.554 -0.243 0.000 2.859 331 T HA 0.509 4.861 4.350 0.003 0.000 0.281 331 T C -0.882 173.473 174.700 -0.576 0.000 1.005 331 T CA -0.370 61.573 62.100 -0.262 0.000 1.025 331 T CB 0.357 69.116 68.868 -0.181 0.000 0.977 331 T HN 0.231 nan 8.240 nan 0.000 0.458 332 Y N 0.679 120.640 120.300 -0.566 0.000 2.462 332 Y HA 0.522 5.074 4.550 0.002 0.000 0.346 332 Y C 0.565 176.126 175.900 -0.566 0.000 0.976 332 Y CA -0.927 56.802 58.100 -0.619 0.000 1.044 332 Y CB 2.173 40.084 38.460 -0.916 0.000 1.230 332 Y HN 0.556 nan 8.280 nan 0.000 0.455 333 T N 2.447 116.876 114.554 -0.208 0.000 2.771 333 T HA 0.614 4.966 4.350 0.003 0.000 0.281 333 T C -1.318 173.328 174.700 -0.089 0.000 0.982 333 T CA -0.545 61.466 62.100 -0.148 0.000 0.978 333 T CB 0.185 68.990 68.868 -0.105 0.000 0.930 333 T HN 0.383 nan 8.240 nan 0.000 0.447 334 V N 6.442 126.314 119.914 -0.069 0.000 2.311 334 V HA 0.395 4.517 4.120 0.003 0.000 0.275 334 V C 0.049 176.169 176.094 0.044 0.000 1.022 334 V CA -0.779 61.520 62.300 -0.002 0.000 0.830 334 V CB 1.233 33.042 31.823 -0.023 0.000 1.012 334 V HN 0.801 nan 8.190 nan 0.000 0.452 335 V N 5.164 125.107 119.914 0.048 0.000 2.364 335 V HA 0.382 4.503 4.120 0.003 0.000 0.272 335 V C 0.577 176.666 176.094 -0.009 0.000 1.036 335 V CA -0.294 62.019 62.300 0.022 0.000 0.880 335 V CB 1.740 33.570 31.823 0.011 0.000 0.991 335 V HN 0.988 nan 8.190 nan 0.000 0.460 336 T N 2.063 116.579 114.554 -0.063 0.000 2.795 336 T HA 0.755 5.107 4.350 0.003 0.000 0.282 336 T C -0.105 174.502 174.700 -0.155 0.000 0.980 336 T CA -0.642 61.323 62.100 -0.225 0.000 1.012 336 T CB 1.484 70.192 68.868 -0.266 0.000 0.936 336 T HN 0.713 nan 8.240 nan 0.000 0.457 337 S N 0.595 116.182 115.700 -0.187 0.000 2.588 337 S HA 0.768 5.240 4.470 0.003 0.000 0.275 337 S C 0.869 175.396 174.600 -0.121 0.000 1.130 337 S CA -0.461 57.677 58.200 -0.103 0.000 0.855 337 S CB 1.258 64.426 63.200 -0.054 0.000 1.116 337 S HN 1.986 nan 8.310 nan 0.000 0.472 338 G N -0.244 108.518 108.800 -0.063 0.000 2.168 338 G HA2 -0.204 3.757 3.960 0.003 0.000 0.263 338 G HA3 -0.204 3.757 3.960 0.003 0.000 0.263 338 G C -0.199 174.659 174.900 -0.070 0.000 0.977 338 G CA 0.294 45.365 45.100 -0.049 0.000 0.659 338 G HN 0.687 nan 8.290 nan 0.000 0.533 339 L N 0.245 121.392 121.223 -0.127 0.000 2.417 339 L HA 0.595 4.937 4.340 0.003 0.000 0.268 339 L C 0.799 177.720 176.870 0.084 0.000 1.158 339 L CA 0.272 54.986 54.840 -0.210 0.000 0.819 339 L CB 0.941 42.596 42.059 -0.674 0.000 1.112 339 L HN 0.284 nan 8.230 nan 0.000 0.458 340 K N 0.876 121.335 120.400 0.099 0.000 2.400 340 K HA 0.411 4.733 4.320 0.003 0.000 0.246 340 K C -0.911 175.885 176.600 0.326 0.000 0.995 340 K CA -1.085 55.334 56.287 0.221 0.000 0.840 340 K CB 1.352 33.897 32.500 0.074 0.000 1.293 340 K HN 0.383 nan 8.250 nan 0.000 0.445 341 D N 0.630 121.124 120.400 0.157 0.000 2.363 341 D HA -0.062 4.580 4.640 0.003 0.000 0.240 341 D C 1.099 177.430 176.300 0.052 0.000 1.236 341 D CA 0.476 54.515 54.000 0.064 0.000 0.927 341 D CB 1.196 41.952 40.800 -0.074 0.000 1.150 341 D HN 0.539 nan 8.370 nan 0.000 0.458 342 T N -0.449 114.125 114.554 0.034 0.000 2.946 342 T HA -0.024 4.327 4.350 0.003 0.000 0.271 342 T C 0.370 175.073 174.700 0.006 0.000 1.104 342 T CA 1.234 63.346 62.100 0.019 0.000 1.114 342 T CB -0.018 68.863 68.868 0.021 0.000 0.867 342 T HN 0.406 nan 8.240 nan 0.000 0.513 343 A N -1.073 121.743 122.820 -0.006 0.000 3.156 343 A HA 0.632 4.954 4.320 0.003 0.000 0.311 343 A C 1.038 178.608 177.584 -0.024 0.000 1.129 343 A CA 0.195 52.225 52.037 -0.013 0.000 0.809 343 A CB -0.098 18.893 19.000 -0.014 0.000 1.257 343 A HN 0.786 nan 8.150 nan 0.000 0.491 344 G N 1.483 110.274 108.800 -0.016 0.000 4.165 344 G HA2 -0.245 3.716 3.960 0.003 0.000 0.211 344 G HA3 -0.245 3.716 3.960 0.003 0.000 0.211 344 G C 0.466 175.349 174.900 -0.029 0.000 1.469 344 G CA 0.163 45.251 45.100 -0.020 0.000 0.964 344 G HN 0.794 nan 8.290 nan 0.000 0.613 345 K N 1.991 122.355 120.400 -0.062 0.000 2.494 345 K HA 0.341 4.663 4.320 0.003 0.000 0.273 345 K C -0.045 176.509 176.600 -0.076 0.000 0.970 345 K CA 0.617 56.852 56.287 -0.088 0.000 0.963 345 K CB 0.410 32.824 32.500 -0.144 0.000 0.913 345 K HN 0.580 nan 8.250 nan 0.000 0.502 346 E N 1.587 121.754 120.200 -0.055 0.000 2.175 346 E HA 0.168 4.519 4.350 0.003 0.000 0.278 346 E C -0.741 175.860 176.600 0.001 0.000 0.969 346 E CA -0.611 55.802 56.400 0.023 0.000 0.796 346 E CB 0.647 30.364 29.700 0.028 0.000 1.104 346 E HN 0.203 nan 8.360 nan 0.000 0.395 347 F N 1.684 121.597 119.950 -0.061 0.000 2.553 347 F HA 0.029 4.558 4.527 0.003 0.000 0.356 347 F C 1.170 176.951 175.800 -0.033 0.000 1.142 347 F CA 0.014 57.987 58.000 -0.045 0.000 1.322 347 F CB 0.298 39.265 39.000 -0.055 0.000 1.126 347 F HN 0.384 nan 8.300 nan 0.000 0.599 348 E N 0.985 121.270 120.200 0.142 0.000 2.338 348 E HA 0.137 4.489 4.350 0.003 0.000 0.272 348 E C -0.384 176.269 176.600 0.088 0.000 1.029 348 E CA -0.151 56.299 56.400 0.082 0.000 0.872 348 E CB 0.549 30.278 29.700 0.048 0.000 1.015 348 E HN 0.520 nan 8.360 nan 0.000 0.417 349 T N 2.594 117.177 114.554 0.048 0.000 2.891 349 T HA 0.093 4.445 4.350 0.003 0.000 0.296 349 T C -0.118 174.603 174.700 0.035 0.000 1.025 349 T CA 0.539 62.654 62.100 0.025 0.000 1.149 349 T CB 0.160 69.033 68.868 0.009 0.000 1.007 349 T HN 0.341 nan 8.240 nan 0.000 0.528 350 S N 1.750 117.469 115.700 0.032 0.000 2.569 350 S HA 0.663 5.135 4.470 0.003 0.000 0.280 350 S C -0.856 173.763 174.600 0.032 0.000 1.111 350 S CA -0.801 57.427 58.200 0.046 0.000 0.887 350 S CB 1.711 64.962 63.200 0.084 0.000 1.095 350 S HN 0.648 nan 8.310 nan 0.000 0.476 351 T N 3.936 118.509 114.554 0.032 0.000 2.812 351 T HA 0.662 5.013 4.350 0.003 0.000 0.282 351 T C -1.433 173.285 174.700 0.029 0.000 0.990 351 T CA -0.760 61.353 62.100 0.021 0.000 0.960 351 T CB 0.924 69.797 68.868 0.008 0.000 0.948 351 T HN 0.652 nan 8.240 nan 0.000 0.438 352 N N 1.865 120.582 118.700 0.029 0.000 2.406 352 N HA 0.377 5.119 4.740 0.003 0.000 0.283 352 N C -1.104 174.418 175.510 0.019 0.000 1.074 352 N CA -1.047 52.027 53.050 0.040 0.000 0.916 352 N CB 1.983 40.515 38.487 0.075 0.000 1.639 352 N HN 0.771 nan 8.380 nan 0.000 0.485 353 E N 0.635 120.841 120.200 0.010 0.000 2.249 353 E HA 0.781 5.133 4.350 0.003 0.000 0.263 353 E C -1.100 175.536 176.600 0.059 0.000 0.950 353 E CA -0.891 55.477 56.400 -0.054 0.000 0.827 353 E CB 1.849 31.486 29.700 -0.104 0.000 1.220 353 E HN 0.426 nan 8.360 nan 0.000 0.411 354 F N -1.840 118.107 119.950 -0.004 0.000 2.662 354 F HA 0.696 5.225 4.527 0.003 0.000 0.312 354 F C -1.233 174.624 175.800 0.095 0.000 1.113 354 F CA -0.962 57.056 58.000 0.029 0.000 0.951 354 F CB 1.847 40.851 39.000 0.006 0.000 1.344 354 F HN 0.296 nan 8.300 nan 0.000 0.462 355 T N 1.475 116.233 114.554 0.339 0.000 2.848 355 T HA 0.314 4.666 4.350 0.003 0.000 0.285 355 T C -1.977 172.991 174.700 0.446 0.000 0.995 355 T CA -0.383 61.870 62.100 0.256 0.000 0.970 355 T CB 1.021 69.961 68.868 0.121 0.000 0.976 355 T HN 0.661 nan 8.240 nan 0.000 0.441 356 Y N 3.892 124.392 120.300 0.334 0.000 2.350 356 Y HA 0.482 5.034 4.550 0.003 0.000 0.340 356 Y C -0.413 175.585 175.900 0.164 0.000 1.006 356 Y CA -1.189 57.078 58.100 0.278 0.000 1.166 356 Y CB 0.519 39.160 38.460 0.303 0.000 1.168 356 Y HN 0.489 nan 8.280 nan 0.000 0.502 357 N N 6.472 124.942 118.700 -0.383 0.000 2.461 357 N HA 0.153 4.895 4.740 0.003 0.000 0.284 357 N C -1.370 173.825 175.510 -0.525 0.000 1.049 357 N CA -0.719 52.082 53.050 -0.415 0.000 0.889 357 N CB 1.934 40.336 38.487 -0.142 0.000 1.365 357 N HN 0.566 nan 8.380 nan 0.000 0.499 358 K N 2.923 122.988 120.400 -0.559 0.000 2.284 358 K HA 0.304 4.625 4.320 0.003 0.000 0.287 358 K C -2.226 174.304 176.600 -0.117 0.000 1.081 358 K CA -1.284 54.835 56.287 -0.281 0.000 0.910 358 K CB 0.561 32.954 32.500 -0.179 0.000 1.088 358 K HN 0.253 nan 8.250 nan 0.000 0.478 359 P HA -0.047 nan 4.420 nan 0.000 0.269 359 P C -0.976 176.312 177.300 -0.021 0.000 1.217 359 P CA -0.338 62.753 63.100 -0.015 0.000 0.783 359 P CB 0.526 32.253 31.700 0.045 0.000 0.898 360 V N 2.969 122.860 119.914 -0.038 0.000 2.266 360 V HA 0.248 4.370 4.120 0.003 0.000 0.271 360 V C -2.225 173.822 176.094 -0.080 0.000 1.032 360 V CA -1.901 60.369 62.300 -0.051 0.000 0.806 360 V CB 0.729 32.524 31.823 -0.046 0.000 1.052 360 V HN 0.518 nan 8.190 nan 0.000 0.449 361 P HA 0.175 nan 4.420 nan 0.000 0.262 361 P C 0.480 177.697 177.300 -0.139 0.000 1.182 361 P CA 0.410 63.398 63.100 -0.187 0.000 0.761 361 P CB 1.224 32.769 31.700 -0.258 0.000 0.795 362 A N 2.328 125.067 122.820 -0.135 0.000 2.066 362 A HA 0.325 4.647 4.320 0.003 0.000 0.198 362 A C 0.682 178.200 177.584 -0.109 0.000 1.405 362 A CA 0.766 52.741 52.037 -0.102 0.000 0.973 362 A CB -0.036 18.917 19.000 -0.079 0.000 1.026 362 A HN 0.541 nan 8.150 nan 0.000 0.474 363 S N -1.024 114.596 115.700 -0.132 0.000 2.595 363 S HA 0.781 5.252 4.470 0.003 0.000 0.281 363 S C -1.037 173.459 174.600 -0.173 0.000 1.117 363 S CA -0.554 57.569 58.200 -0.129 0.000 0.873 363 S CB 1.662 64.805 63.200 -0.096 0.000 1.108 363 S HN 0.718 nan 8.310 nan 0.000 0.477 364 I N 2.058 122.528 120.570 -0.166 0.000 2.644 364 I HA 0.642 4.814 4.170 0.003 0.000 0.291 364 I C -1.348 174.659 176.117 -0.183 0.000 1.180 364 I CA -0.147 61.027 61.300 -0.209 0.000 1.040 364 I CB 2.098 39.939 38.000 -0.264 0.000 1.255 364 I HN 1.150 nan 8.210 nan 0.000 0.422 365 T N 2.406 116.842 114.554 -0.197 0.000 2.883 365 T HA 0.532 4.884 4.350 0.003 0.000 0.301 365 T C -0.732 173.846 174.700 -0.203 0.000 1.158 365 T CA -0.611 61.400 62.100 -0.148 0.000 1.007 365 T CB 1.314 70.143 68.868 -0.064 0.000 1.186 365 T HN 0.268 nan 8.240 nan 0.000 0.499 366 F N 2.171 122.116 119.950 -0.009 0.000 2.429 366 F HA 0.318 4.847 4.527 0.003 0.000 0.348 366 F C 1.797 177.539 175.800 -0.097 0.000 1.109 366 F CA -0.538 57.467 58.000 0.008 0.000 1.232 366 F CB 0.844 39.878 39.000 0.056 0.000 1.157 366 F HN 0.580 nan 8.300 nan 0.000 0.564 367 N N 2.306 120.992 118.700 -0.024 0.000 2.244 367 N HA -0.059 4.683 4.740 0.003 0.000 0.183 367 N C -0.477 174.536 175.510 -0.829 0.000 1.016 367 N CA 1.100 53.804 53.050 -0.577 0.000 0.866 367 N CB -0.014 37.915 38.487 -0.929 0.000 0.980 367 N HN 0.324 nan 8.380 nan 0.000 0.430 368 F N -0.589 119.491 119.950 0.216 0.000 2.650 368 F HA 0.280 4.809 4.527 0.003 0.000 0.320 368 F C 0.918 176.775 175.800 0.094 0.000 1.091 368 F CA -1.366 56.716 58.000 0.138 0.000 0.962 368 F CB 0.501 39.581 39.000 0.132 0.000 1.363 368 F HN -0.215 nan 8.300 nan 0.000 0.482 369 N N 0.681 119.534 118.700 0.254 0.000 2.515 369 N HA -0.012 4.729 4.740 0.003 0.000 0.191 369 N C -0.732 174.812 175.510 0.058 0.000 1.182 369 N CA 0.117 53.235 53.050 0.113 0.000 0.879 369 N CB -0.387 38.149 38.487 0.082 0.000 0.984 369 N HN 0.802 nan 8.380 nan 0.000 0.453 370 K N -0.916 119.544 120.400 0.100 0.000 2.556 370 K HA 0.557 4.879 4.320 0.003 0.000 0.274 370 K C -1.423 175.158 176.600 -0.032 0.000 0.966 370 K CA -0.941 55.349 56.287 0.006 0.000 0.865 370 K CB 1.508 34.004 32.500 -0.007 0.000 1.444 370 K HN -0.094 nan 8.250 nan 0.000 0.433 371 L N 0.712 121.851 121.223 -0.140 0.000 2.323 371 L HA 0.605 4.947 4.340 0.003 0.000 0.265 371 L C -2.437 174.331 176.870 -0.171 0.000 1.012 371 L CA -2.609 52.070 54.840 -0.269 0.000 0.820 371 L CB 2.204 44.040 42.059 -0.371 0.000 1.334 371 L HN 0.564 nan 8.230 nan 0.000 0.427 372 P HA 0.061 nan 4.420 nan 0.000 0.274 372 P C -1.124 176.135 177.300 -0.070 0.000 1.246 372 P CA -0.405 62.653 63.100 -0.070 0.000 0.795 372 P CB 0.529 32.224 31.700 -0.008 0.000 1.006 373 E N 0.972 121.147 120.200 -0.042 0.000 2.089 373 E HA 0.243 4.594 4.350 0.003 0.000 0.284 373 E C -1.149 175.441 176.600 -0.018 0.000 1.023 373 E CA -0.107 56.272 56.400 -0.034 0.000 0.819 373 E CB 0.012 29.695 29.700 -0.028 0.000 1.076 373 E HN 0.345 nan 8.360 nan 0.000 0.396 374 D N 1.010 121.401 120.400 -0.014 0.000 2.654 374 D HA 0.099 4.740 4.640 0.003 0.000 0.231 374 D C 0.163 176.466 176.300 0.006 0.000 1.239 374 D CA -0.432 53.571 54.000 0.005 0.000 0.790 374 D CB 1.510 42.326 40.800 0.028 0.000 1.480 374 D HN 0.231 nan 8.370 nan 0.000 0.442 375 S N 0.388 116.092 115.700 0.006 0.000 2.561 375 S HA 0.351 4.823 4.470 0.003 0.000 0.225 375 S C 0.667 175.275 174.600 0.013 0.000 0.977 375 S CA 0.152 58.353 58.200 0.001 0.000 0.926 375 S CB 0.314 63.507 63.200 -0.011 0.000 0.769 375 S HN 0.599 nan 8.310 nan 0.000 0.533 376 A N 1.111 123.959 122.820 0.045 0.000 2.768 376 A HA 0.593 4.914 4.320 0.003 0.000 0.298 376 A C -0.792 176.956 177.584 0.273 0.000 1.159 376 A CA -0.524 51.585 52.037 0.119 0.000 0.783 376 A CB 0.834 19.805 19.000 -0.049 0.000 1.333 376 A HN 0.151 nan 8.150 nan 0.000 0.412 377 V N 2.492 122.543 119.914 0.228 0.000 2.350 377 V HA 0.237 4.359 4.120 0.003 0.000 0.276 377 V C -0.097 176.044 176.094 0.079 0.000 1.028 377 V CA -0.479 61.914 62.300 0.156 0.000 0.860 377 V CB 1.441 33.252 31.823 -0.020 0.000 0.990 377 V HN 0.822 nan 8.190 nan 0.000 0.453 378 D N 4.460 124.859 120.400 -0.002 0.000 2.344 378 D HA 0.129 4.771 4.640 0.003 0.000 0.253 378 D C 1.044 177.262 176.300 -0.135 0.000 1.255 378 D CA 0.109 53.826 54.000 -0.471 0.000 0.894 378 D CB 1.121 41.632 40.800 -0.481 0.000 1.067 378 D HN 0.455 nan 8.370 nan 0.000 0.492 379 L N 2.892 123.920 121.223 -0.325 0.000 2.265 379 L HA -0.158 4.184 4.340 0.003 0.000 0.215 379 L C 2.408 179.323 176.870 0.075 0.000 1.117 379 L CA 1.349 56.061 54.840 -0.213 0.000 0.782 379 L CB -0.576 40.958 42.059 -0.875 0.000 0.914 379 L HN 0.512 nan 8.230 nan 0.000 0.441 380 T N -3.543 111.037 114.554 0.045 0.000 3.007 380 T HA -0.122 4.229 4.350 0.003 0.000 0.270 380 T C 1.607 176.369 174.700 0.102 0.000 1.107 380 T CA 0.604 62.833 62.100 0.214 0.000 1.118 380 T CB -0.132 68.822 68.868 0.144 0.000 0.889 380 T HN 0.184 nan 8.240 nan 0.000 0.506 381 K N 0.140 120.564 120.400 0.040 0.000 2.444 381 K HA 0.124 4.446 4.320 0.003 0.000 0.193 381 K C 0.074 176.466 176.600 -0.347 0.000 1.024 381 K CA 0.354 56.550 56.287 -0.151 0.000 1.077 381 K CB 0.023 32.382 32.500 -0.235 0.000 0.833 381 K HN 0.571 nan 8.250 nan 0.000 0.517 382 Y N -0.425 119.952 120.300 0.128 0.000 2.682 382 Y HA 0.215 4.767 4.550 0.003 0.000 0.251 382 Y C 0.029 176.012 175.900 0.139 0.000 1.172 382 Y CA -0.415 57.800 58.100 0.193 0.000 1.186 382 Y CB 1.339 39.979 38.460 0.301 0.000 1.216 382 Y HN -0.318 nan 8.280 nan 0.000 0.540 383 V N -0.040 119.929 119.914 0.092 0.000 2.841 383 V HA 0.550 4.672 4.120 0.003 0.000 0.310 383 V C -0.653 175.392 176.094 -0.082 0.000 1.090 383 V CA -0.328 61.920 62.300 -0.087 0.000 0.930 383 V CB 2.417 34.127 31.823 -0.189 0.000 1.014 383 V HN 0.086 nan 8.190 nan 0.000 0.425 384 T N 4.572 119.045 114.554 -0.135 0.000 2.841 384 T HA 0.657 5.009 4.350 0.003 0.000 0.283 384 T C -0.888 173.719 174.700 -0.155 0.000 1.000 384 T CA -0.356 61.680 62.100 -0.106 0.000 0.977 384 T CB 1.679 70.484 68.868 -0.105 0.000 0.979 384 T HN 0.434 nan 8.240 nan 0.000 0.446 385 V N 3.972 123.787 119.914 -0.165 0.000 2.459 385 V HA 0.566 4.688 4.120 0.003 0.000 0.295 385 V C -0.174 175.800 176.094 -0.200 0.000 1.029 385 V CA -0.825 61.301 62.300 -0.288 0.000 0.874 385 V CB 1.721 33.149 31.823 -0.658 0.000 0.985 385 V HN 0.741 nan 8.190 nan 0.000 0.438 386 K N 2.241 122.532 120.400 -0.182 0.000 2.385 386 K HA 0.554 4.876 4.320 0.003 0.000 0.248 386 K C -1.052 175.475 176.600 -0.122 0.000 0.955 386 K CA -0.949 55.266 56.287 -0.121 0.000 0.816 386 K CB 2.088 34.534 32.500 -0.089 0.000 1.250 386 K HN 0.844 nan 8.250 nan 0.000 0.434 387 D N 0.271 120.619 120.400 -0.086 0.000 2.447 387 D HA 0.165 4.806 4.640 0.003 0.000 0.265 387 D C 0.885 177.148 176.300 -0.061 0.000 1.250 387 D CA -0.492 53.464 54.000 -0.074 0.000 1.046 387 D CB 0.322 41.090 40.800 -0.053 0.000 1.095 387 D HN 0.440 nan 8.370 nan 0.000 0.555 388 A N -0.166 122.623 122.820 -0.052 0.000 1.902 388 A HA 0.027 4.349 4.320 0.003 0.000 0.217 388 A C 2.151 179.713 177.584 -0.036 0.000 1.181 388 A CA 2.343 54.353 52.037 -0.044 0.000 0.623 388 A CB -1.405 17.572 19.000 -0.038 0.000 0.818 388 A HN 0.710 nan 8.150 nan 0.000 0.443 389 A N -1.768 121.033 122.820 -0.032 0.000 2.178 389 A HA 0.321 4.643 4.320 0.003 0.000 0.218 389 A C 1.937 179.504 177.584 -0.027 0.000 1.157 389 A CA 1.518 53.539 52.037 -0.026 0.000 0.689 389 A CB -1.061 17.926 19.000 -0.022 0.000 0.787 389 A HN 2.007 nan 8.150 nan 0.000 0.465 390 G N -1.066 107.713 108.800 -0.035 0.000 2.132 390 G HA2 -0.219 3.743 3.960 0.003 0.000 0.234 390 G HA3 -0.219 3.743 3.960 0.003 0.000 0.234 390 G C -0.228 174.652 174.900 -0.033 0.000 0.989 390 G CA 0.028 45.105 45.100 -0.037 0.000 0.676 390 G HN 0.516 nan 8.290 nan 0.000 0.522 391 N N 0.204 118.886 118.700 -0.031 0.000 2.514 391 N HA 0.363 5.104 4.740 0.003 0.000 0.277 391 N C 0.560 176.052 175.510 -0.029 0.000 1.126 391 N CA -0.197 52.839 53.050 -0.024 0.000 0.978 391 N CB 1.921 40.398 38.487 -0.017 0.000 1.106 391 N HN 0.065 nan 8.380 nan 0.000 0.461 392 V N 3.262 123.164 119.914 -0.021 0.000 2.529 392 V HA 0.068 4.190 4.120 0.003 0.000 0.292 392 V C 0.864 176.963 176.094 0.009 0.000 1.028 392 V CA -0.069 62.220 62.300 -0.017 0.000 1.074 392 V CB 0.094 31.912 31.823 -0.009 0.000 0.958 392 V HN 0.465 nan 8.190 nan 0.000 0.481 393 I N 6.723 127.304 120.570 0.019 0.000 2.291 393 I HA 0.223 4.395 4.170 0.003 0.000 0.292 393 I C 1.299 177.564 176.117 0.247 0.000 1.064 393 I CA -0.189 61.172 61.300 0.102 0.000 1.269 393 I CB 0.790 38.830 38.000 0.067 0.000 1.418 393 I HN 0.677 nan 8.210 nan 0.000 0.485 394 K N 3.585 124.078 120.400 0.155 0.000 2.167 394 K HA 0.031 4.353 4.320 0.003 0.000 0.203 394 K C 0.798 177.422 176.600 0.039 0.000 1.052 394 K CA 0.647 57.000 56.287 0.110 0.000 0.956 394 K CB 0.099 32.622 32.500 0.038 0.000 0.735 394 K HN 0.713 nan 8.250 nan 0.000 0.451 395 S N -2.122 113.589 115.700 0.018 0.000 2.794 395 S HA 0.570 5.041 4.470 0.003 0.000 0.299 395 S C 0.396 174.937 174.600 -0.098 0.000 1.179 395 S CA -0.175 57.915 58.200 -0.184 0.000 0.838 395 S CB 1.763 64.889 63.200 -0.123 0.000 1.206 395 S HN 0.302 nan 8.310 nan 0.000 0.523 396 G N 0.206 108.901 108.800 -0.175 0.000 2.142 396 G HA2 0.029 3.991 3.960 0.003 0.000 0.225 396 G HA3 0.029 3.991 3.960 0.003 0.000 0.225 396 G C -0.361 174.597 174.900 0.096 0.000 1.015 396 G CA 0.296 45.392 45.100 -0.005 0.000 0.716 396 G HN 1.932 nan 8.290 nan 0.000 0.508 397 F N -2.181 117.762 119.950 -0.011 0.000 2.693 397 F HA 0.828 5.357 4.527 0.003 0.000 0.309 397 F C -0.638 175.143 175.800 -0.032 0.000 1.129 397 F CA -1.951 56.034 58.000 -0.024 0.000 0.948 397 F CB 0.919 39.894 39.000 -0.042 0.000 1.315 397 F HN 0.046 nan 8.300 nan 0.000 0.447 398 E N 2.041 122.360 120.200 0.199 0.000 2.202 398 E HA 0.656 5.008 4.350 0.003 0.000 0.272 398 E C -1.384 175.302 176.600 0.143 0.000 0.951 398 E CA -1.012 55.447 56.400 0.100 0.000 0.813 398 E CB 2.512 32.236 29.700 0.040 0.000 1.151 398 E HN 0.611 nan 8.360 nan 0.000 0.398 399 L N 2.764 124.016 121.223 0.048 0.000 2.322 399 L HA 0.353 4.695 4.340 0.003 0.000 0.281 399 L C -0.205 176.521 176.870 -0.239 0.000 1.014 399 L CA -0.535 54.224 54.840 -0.135 0.000 0.815 399 L CB 1.397 43.353 42.059 -0.171 0.000 1.247 399 L HN 0.586 nan 8.230 nan 0.000 0.421 400 E N 2.624 122.614 120.200 -0.351 0.000 2.212 400 E HA 0.634 4.986 4.350 0.003 0.000 0.268 400 E C -1.590 174.758 176.600 -0.420 0.000 0.902 400 E CA -0.683 55.574 56.400 -0.238 0.000 0.779 400 E CB 2.129 31.779 29.700 -0.083 0.000 1.172 400 E HN 0.231 nan 8.360 nan 0.000 0.409 401 F N 0.656 120.632 119.950 0.043 0.000 2.546 401 F HA 0.471 5.000 4.527 0.003 0.000 0.320 401 F C 0.279 176.113 175.800 0.057 0.000 1.076 401 F CA -0.569 57.468 58.000 0.061 0.000 0.928 401 F CB 2.581 41.625 39.000 0.074 0.000 1.189 401 F HN 0.584 nan 8.300 nan 0.000 0.465 402 T N -1.295 113.419 114.554 0.265 0.000 2.916 402 T HA 0.810 5.162 4.350 0.003 0.000 0.292 402 T C -0.826 173.976 174.700 0.170 0.000 1.055 402 T CA -0.771 61.434 62.100 0.174 0.000 1.009 402 T CB 1.909 70.842 68.868 0.109 0.000 1.118 402 T HN 0.666 nan 8.240 nan 0.000 0.497 403 S N -0.457 115.307 115.700 0.107 0.000 2.565 403 S HA 0.466 4.938 4.470 0.003 0.000 0.269 403 S C 1.084 175.708 174.600 0.040 0.000 1.153 403 S CA 0.006 58.248 58.200 0.070 0.000 0.835 403 S CB 1.467 64.698 63.200 0.051 0.000 1.122 403 S HN 1.319 nan 8.310 nan 0.000 0.462 404 S N 1.292 117.003 115.700 0.019 0.000 2.469 404 S HA 0.072 4.543 4.470 0.003 0.000 0.238 404 S C 0.501 175.104 174.600 0.006 0.000 0.998 404 S CA 0.664 58.869 58.200 0.009 0.000 0.957 404 S CB -0.182 63.015 63.200 -0.005 0.000 0.764 404 S HN 0.636 nan 8.310 nan 0.000 0.514 405 E N 1.156 121.360 120.200 0.005 0.000 2.221 405 E HA 0.339 4.691 4.350 0.003 0.000 0.268 405 E C -1.031 175.578 176.600 0.016 0.000 0.933 405 E CA -0.755 55.648 56.400 0.004 0.000 0.809 405 E CB 1.676 31.370 29.700 -0.009 0.000 1.190 405 E HN 0.241 nan 8.360 nan 0.000 0.406 406 K N 2.589 123.000 120.400 0.018 0.000 2.451 406 K HA 0.079 4.401 4.320 0.003 0.000 0.280 406 K C -0.519 176.103 176.600 0.037 0.000 1.020 406 K CA 0.102 56.406 56.287 0.027 0.000 1.008 406 K CB 0.285 32.798 32.500 0.022 0.000 0.917 406 K HN 0.335 nan 8.250 nan 0.000 0.478 407 L N 3.749 125.002 121.223 0.050 0.000 2.295 407 L HA 0.287 4.628 4.340 0.003 0.000 0.285 407 L C -0.159 176.763 176.870 0.086 0.000 1.035 407 L CA -0.461 54.419 54.840 0.066 0.000 0.806 407 L CB 1.968 44.072 42.059 0.076 0.000 1.214 407 L HN 0.661 nan 8.230 nan 0.000 0.426 408 T N 2.047 116.676 114.554 0.125 0.000 2.824 408 T HA 0.247 4.599 4.350 0.003 0.000 0.280 408 T C 0.131 174.964 174.700 0.222 0.000 0.995 408 T CA -0.407 61.773 62.100 0.132 0.000 1.009 408 T CB 1.533 70.450 68.868 0.083 0.000 0.955 408 T HN 0.645 nan 8.240 nan 0.000 0.452 409 Q N 0.977 120.877 119.800 0.167 0.000 2.439 409 Q HA -0.287 4.055 4.340 0.003 0.000 0.247 409 Q C 1.215 177.319 176.000 0.173 0.000 0.899 409 Q CA 0.949 56.865 55.803 0.189 0.000 1.201 409 Q CB -1.767 27.148 28.738 0.295 0.000 1.608 409 Q HN 1.359 nan 8.270 nan 0.000 0.563 410 G N 0.344 109.235 108.800 0.150 0.000 2.189 410 G HA2 -0.398 3.564 3.960 0.003 0.000 0.267 410 G HA3 -0.398 3.564 3.960 0.003 0.000 0.267 410 G C 0.531 175.537 174.900 0.176 0.000 0.975 410 G CA 1.194 46.392 45.100 0.162 0.000 0.644 410 G HN 0.571 nan 8.290 nan 0.000 0.537 411 K N -1.558 118.865 120.400 0.038 0.000 2.601 411 K HA 0.364 4.686 4.320 0.003 0.000 0.214 411 K C 0.093 176.428 176.600 -0.442 0.000 1.628 411 K CA -0.523 55.595 56.287 -0.282 0.000 1.036 411 K CB 0.395 32.749 32.500 -0.243 0.000 1.352 411 K HN 0.179 nan 8.250 nan 0.000 0.607 412 F N 3.548 123.442 119.950 -0.093 0.000 2.408 412 F HA 0.476 5.005 4.527 0.003 0.000 0.344 412 F C 0.423 176.176 175.800 -0.078 0.000 1.112 412 F CA -1.095 56.859 58.000 -0.076 0.000 1.096 412 F CB 1.229 40.210 39.000 -0.032 0.000 1.129 412 F HN 0.034 nan 8.300 nan 0.000 0.486 413 I N 0.143 120.767 120.570 0.089 0.000 2.892 413 I HA 0.566 4.737 4.170 0.003 0.000 0.306 413 I C -1.008 175.132 176.117 0.038 0.000 1.078 413 I CA -1.066 60.257 61.300 0.037 0.000 1.032 413 I CB 2.069 40.050 38.000 -0.031 0.000 1.229 413 I HN 0.367 nan 8.210 nan 0.000 0.435 414 N N 2.645 121.355 118.700 0.016 0.000 2.457 414 N HA 0.255 4.997 4.740 0.003 0.000 0.250 414 N C 0.326 175.827 175.510 -0.016 0.000 0.982 414 N CA -0.205 52.847 53.050 0.004 0.000 0.941 414 N CB 1.313 39.801 38.487 0.002 0.000 1.120 414 N HN 0.867 nan 8.380 nan 0.000 0.505 415 T N -1.519 113.020 114.554 -0.025 0.000 3.069 415 T HA 0.043 4.395 4.350 0.003 0.000 0.252 415 T C 0.679 175.359 174.700 -0.032 0.000 1.053 415 T CA -0.300 61.776 62.100 -0.040 0.000 0.964 415 T CB -0.654 68.175 68.868 -0.065 0.000 1.005 415 T HN 0.460 nan 8.240 nan 0.000 0.532 416 T N 0.139 114.680 114.554 -0.022 0.000 2.934 416 T HA 0.408 4.760 4.350 0.003 0.000 0.306 416 T C 1.630 176.319 174.700 -0.019 0.000 1.042 416 T CA 0.224 62.312 62.100 -0.019 0.000 1.145 416 T CB 0.246 69.106 68.868 -0.014 0.000 0.982 416 T HN 1.027 nan 8.240 nan 0.000 0.544 417 G N 2.162 110.950 108.800 -0.019 0.000 2.168 417 G HA2 -0.269 3.693 3.960 0.003 0.000 0.257 417 G HA3 -0.269 3.693 3.960 0.003 0.000 0.257 417 G C -0.051 174.837 174.900 -0.020 0.000 0.997 417 G CA 0.604 45.693 45.100 -0.018 0.000 0.708 417 G HN 0.936 nan 8.290 nan 0.000 0.520 418 K N -0.777 119.608 120.400 -0.025 0.000 2.203 418 K HA 0.589 4.910 4.320 0.003 0.000 0.251 418 K C 0.755 177.335 176.600 -0.033 0.000 0.944 418 K CA -1.009 55.260 56.287 -0.029 0.000 0.829 418 K CB 1.328 33.808 32.500 -0.034 0.000 1.125 418 K HN -0.094 nan 8.250 nan 0.000 0.430 419 K N 0.244 120.625 120.400 -0.031 0.000 2.354 419 K HA 0.093 4.415 4.320 0.003 0.000 0.194 419 K C 0.305 176.881 176.600 -0.040 0.000 1.045 419 K CA 0.356 56.623 56.287 -0.033 0.000 1.026 419 K CB 0.831 33.315 32.500 -0.025 0.000 0.866 419 K HN 0.730 nan 8.250 nan 0.000 0.530 420 S N -0.411 115.264 115.700 -0.043 0.000 2.607 420 S HA 0.670 5.142 4.470 0.003 0.000 0.273 420 S C -0.527 174.037 174.600 -0.059 0.000 1.148 420 S CA -0.687 57.482 58.200 -0.053 0.000 0.833 420 S CB 1.959 65.133 63.200 -0.043 0.000 1.130 420 S HN -0.074 nan 8.310 nan 0.000 0.470 421 V N -1.263 118.604 119.914 -0.078 0.000 3.216 421 V HA 0.758 4.879 4.120 0.003 0.000 0.302 421 V C -1.374 174.667 176.094 -0.088 0.000 1.286 421 V CA -1.103 61.151 62.300 -0.076 0.000 1.048 421 V CB 1.352 33.122 31.823 -0.088 0.000 1.081 421 V HN 1.030 nan 8.190 nan 0.000 0.442 422 I N 2.307 122.839 120.570 -0.064 0.000 2.433 422 I HA 0.807 4.979 4.170 0.003 0.000 0.292 422 I C -0.519 175.577 176.117 -0.035 0.000 1.001 422 I CA -0.949 60.319 61.300 -0.055 0.000 1.119 422 I CB 1.972 39.960 38.000 -0.020 0.000 1.289 422 I HN 0.834 nan 8.210 nan 0.000 0.438 423 V N 2.387 122.278 119.914 -0.038 0.000 3.159 423 V HA 0.696 4.818 4.120 0.003 0.000 0.308 423 V C -1.167 175.068 176.094 0.234 0.000 1.190 423 V CA -0.606 61.738 62.300 0.073 0.000 1.037 423 V CB 2.254 34.071 31.823 -0.010 0.000 1.060 423 V HN 0.785 nan 8.190 nan 0.000 0.437 424 N N 1.276 120.206 118.700 0.384 0.000 2.549 424 N HA 0.662 5.404 4.740 0.003 0.000 0.290 424 N C -0.924 174.762 175.510 0.294 0.000 1.122 424 N CA 0.340 53.589 53.050 0.332 0.000 0.885 424 N CB 2.119 40.710 38.487 0.174 0.000 1.455 424 N HN 1.372 nan 8.380 nan 0.000 0.521 425 A N 2.400 125.307 122.820 0.144 0.000 2.292 425 A HA 0.719 5.040 4.320 0.003 0.000 0.319 425 A C -0.351 177.075 177.584 -0.262 0.000 1.206 425 A CA -0.198 51.684 52.037 -0.259 0.000 0.835 425 A CB 0.586 19.342 19.000 -0.407 0.000 1.164 425 A HN 0.500 nan 8.150 nan 0.000 0.505 426 T N 1.847 116.209 114.554 -0.321 0.000 2.848 426 T HA 0.411 4.762 4.350 0.003 0.000 0.285 426 T C -0.387 174.172 174.700 -0.235 0.000 0.995 426 T CA -0.373 61.597 62.100 -0.215 0.000 0.970 426 T CB 1.426 70.215 68.868 -0.132 0.000 0.976 426 T HN 0.420 nan 8.240 nan 0.000 0.441 427 V N 4.281 124.076 119.914 -0.198 0.000 2.439 427 V HA 0.196 4.318 4.120 0.003 0.000 0.271 427 V C 0.799 176.840 176.094 -0.088 0.000 1.040 427 V CA -0.279 61.928 62.300 -0.155 0.000 1.002 427 V CB 0.397 32.089 31.823 -0.217 0.000 1.000 427 V HN 0.682 nan 8.190 nan 0.000 0.477 428 K N 3.728 124.101 120.400 -0.046 0.000 2.326 428 K HA 0.357 4.679 4.320 0.003 0.000 0.275 428 K C 0.763 177.362 176.600 -0.000 0.000 1.018 428 K CA 0.135 56.407 56.287 -0.024 0.000 0.962 428 K CB 0.916 33.409 32.500 -0.012 0.000 0.953 428 K HN 0.840 nan 8.250 nan 0.000 0.475 429 G N 2.883 111.681 108.800 -0.004 0.000 4.644 429 G HA2 0.064 4.025 3.960 0.003 0.000 0.307 429 G HA3 0.064 4.025 3.960 0.003 0.000 0.307 429 G C 0.288 175.176 174.900 -0.020 0.000 1.331 429 G CA -0.328 44.763 45.100 -0.014 0.000 1.059 429 G HN 0.751 nan 8.290 nan 0.000 0.590 430 T N -1.628 112.906 114.554 -0.033 0.000 2.833 430 T HA 0.226 4.578 4.350 0.003 0.000 0.312 430 T C 1.039 175.710 174.700 -0.048 0.000 1.085 430 T CA 0.013 62.089 62.100 -0.041 0.000 0.955 430 T CB 0.925 69.759 68.868 -0.057 0.000 1.353 430 T HN 0.137 nan 8.240 nan 0.000 0.544 431 N N -1.227 117.443 118.700 -0.051 0.000 2.235 431 N HA 0.268 5.010 4.740 0.003 0.000 0.231 431 N C -0.681 174.790 175.510 -0.064 0.000 1.177 431 N CA -0.526 52.494 53.050 -0.049 0.000 0.874 431 N CB 0.149 38.615 38.487 -0.036 0.000 1.097 431 N HN 0.362 nan 8.380 nan 0.000 0.518 432 V N 0.564 120.426 119.914 -0.087 0.000 2.455 432 V HA 0.463 4.585 4.120 0.003 0.000 0.273 432 V C 0.384 176.404 176.094 -0.123 0.000 1.045 432 V CA -0.046 62.188 62.300 -0.110 0.000 0.976 432 V CB 0.521 32.256 31.823 -0.146 0.000 0.993 432 V HN 0.427 nan 8.190 nan 0.000 0.475 433 T N 2.159 116.650 114.554 -0.105 0.000 2.885 433 T HA 0.307 4.658 4.350 0.003 0.000 0.322 433 T C 0.920 175.576 174.700 -0.073 0.000 1.387 433 T CA 0.224 62.265 62.100 -0.098 0.000 1.041 433 T CB 1.930 70.760 68.868 -0.063 0.000 1.287 433 T HN 0.829 nan 8.240 nan 0.000 0.491 434 T N 0.532 115.048 114.554 -0.062 0.000 3.023 434 T HA 0.449 4.801 4.350 0.003 0.000 0.266 434 T C 1.449 176.187 174.700 0.064 0.000 1.093 434 T CA 0.979 63.085 62.100 0.010 0.000 1.129 434 T CB -0.888 68.027 68.868 0.079 0.000 0.899 434 T HN 1.774 nan 8.240 nan 0.000 0.491 435 G N 1.787 110.617 108.800 0.049 0.000 2.804 435 G HA2 -0.199 3.763 3.960 0.003 0.000 0.230 435 G HA3 -0.199 3.763 3.960 0.003 0.000 0.230 435 G C -0.816 174.145 174.900 0.100 0.000 1.386 435 G CA -0.542 44.592 45.100 0.058 0.000 0.875 435 G HN 0.584 nan 8.290 nan 0.000 0.557 436 N N -0.472 118.274 118.700 0.077 0.000 2.470 436 N HA 0.454 5.195 4.740 0.003 0.000 0.268 436 N C -0.026 175.525 175.510 0.068 0.000 1.136 436 N CA 0.013 53.109 53.050 0.078 0.000 0.961 436 N CB 1.480 39.996 38.487 0.048 0.000 1.067 436 N HN 0.647 nan 8.380 nan 0.000 0.468 437 V N 3.289 123.239 119.914 0.060 0.000 2.588 437 V HA 0.392 4.514 4.120 0.003 0.000 0.304 437 V C 0.159 176.210 176.094 -0.073 0.000 1.042 437 V CA -0.931 61.374 62.300 0.009 0.000 0.877 437 V CB 2.203 34.050 31.823 0.039 0.000 0.996 437 V HN 0.532 nan 8.190 nan 0.000 0.425 438 I N 5.810 126.344 120.570 -0.060 0.000 2.325 438 I HA 0.486 4.658 4.170 0.003 0.000 0.291 438 I C -0.906 175.148 176.117 -0.105 0.000 1.019 438 I CA -0.132 61.122 61.300 -0.077 0.000 1.302 438 I CB 0.445 38.419 38.000 -0.042 0.000 1.401 438 I HN 0.527 nan 8.210 nan 0.000 0.485 439 L N 8.018 129.150 121.223 -0.151 0.000 2.317 439 L HA 0.652 4.994 4.340 0.003 0.000 0.281 439 L C 0.470 177.276 176.870 -0.107 0.000 1.024 439 L CA -0.781 53.965 54.840 -0.155 0.000 0.810 439 L CB 1.624 43.526 42.059 -0.262 0.000 1.240 439 L HN 0.665 nan 8.230 nan 0.000 0.427 440 A N 2.905 125.681 122.820 -0.073 0.000 2.406 440 A HA 0.488 4.810 4.320 0.003 0.000 0.243 440 A C -0.237 177.303 177.584 -0.074 0.000 1.082 440 A CA -0.229 51.774 52.037 -0.058 0.000 0.786 440 A CB 0.507 19.486 19.000 -0.036 0.000 1.029 440 A HN 0.438 nan 8.150 nan 0.000 0.495 441 V N 2.337 122.212 119.914 -0.065 0.000 2.334 441 V HA 0.518 4.640 4.120 0.003 0.000 0.281 441 V C -0.296 175.767 176.094 -0.053 0.000 1.016 441 V CA -0.098 62.160 62.300 -0.069 0.000 0.832 441 V CB 0.429 32.211 31.823 -0.067 0.000 0.999 441 V HN 0.999 nan 8.190 nan 0.000 0.439 442 E N 2.741 122.908 120.200 -0.054 0.000 2.378 442 E HA 0.431 4.783 4.350 0.003 0.000 0.283 442 E C -1.737 174.834 176.600 -0.048 0.000 0.979 442 E CA -0.797 55.577 56.400 -0.044 0.000 0.795 442 E CB 2.272 31.949 29.700 -0.038 0.000 1.221 442 E HN 0.707 nan 8.360 nan 0.000 0.428 443 D N 0.000 120.376 120.400 -0.040 0.000 6.856 443 D HA 0.000 4.642 4.640 0.003 0.000 0.175 443 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 443 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 443 D HN 0.000 nan 8.370 nan 0.000 0.683