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 2c1a_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.628 174.600 0.046 0.000 1.055 14 S CA 0.000 58.213 58.200 0.022 0.000 1.107 14 S CB 0.000 63.212 63.200 0.019 0.000 0.593 15 V N 2.073 122.002 119.914 0.025 0.000 2.270 15 V HA -0.072 4.425 4.120 0.629 0.000 0.245 15 V C 2.786 178.953 176.094 0.122 0.000 1.043 15 V CA 2.247 64.580 62.300 0.056 0.000 1.014 15 V CB -0.979 30.844 31.823 0.001 0.000 0.645 15 V HN 0.898 nan 8.190 nan 0.000 0.447 16 K N -0.276 120.163 120.400 0.064 0.000 2.063 16 K HA -0.244 4.454 4.320 0.629 0.000 0.208 16 K C 2.183 178.818 176.600 0.059 0.000 1.048 16 K CA 2.036 58.353 56.287 0.050 0.000 0.928 16 K CB -0.130 32.383 32.500 0.022 0.000 0.713 16 K HN 0.596 nan 8.250 nan 0.000 0.442 17 E N -0.402 119.842 120.200 0.073 0.000 2.072 17 E HA -0.187 4.540 4.350 0.629 0.000 0.191 17 E C 1.818 178.474 176.600 0.093 0.000 0.985 17 E CA 1.063 57.504 56.400 0.068 0.000 0.801 17 E CB -0.193 29.548 29.700 0.068 0.000 0.750 17 E HN 0.257 nan 8.360 nan 0.000 0.452 18 F N 1.644 121.595 119.950 0.003 0.000 2.095 18 F HA -0.193 4.706 4.527 0.621 0.000 0.298 18 F C 1.888 177.719 175.800 0.052 0.000 1.104 18 F CA 1.380 59.389 58.000 0.015 0.000 1.232 18 F CB -0.145 38.838 39.000 -0.029 0.000 0.987 18 F HN -0.089 nan 8.300 nan 0.000 0.475 19 L N -0.131 121.093 121.223 0.003 0.000 2.093 19 L HA -0.159 4.558 4.340 0.629 0.000 0.208 19 L C 2.827 179.619 176.870 -0.131 0.000 1.085 19 L CA 0.974 55.760 54.840 -0.089 0.000 0.755 19 L CB -1.188 40.902 42.059 0.051 0.000 0.904 19 L HN 0.295 nan 8.230 nan 0.000 0.435 20 A N 0.635 123.413 122.820 -0.069 0.000 1.865 20 A HA -0.304 4.393 4.320 0.629 0.000 0.217 20 A C 2.361 179.902 177.584 -0.071 0.000 1.191 20 A CA 2.379 54.383 52.037 -0.054 0.000 0.623 20 A CB -0.471 18.517 19.000 -0.020 0.000 0.826 20 A HN 0.356 nan 8.150 nan 0.000 0.444 21 K N -0.473 119.869 120.400 -0.097 0.000 2.103 21 K HA 0.094 4.792 4.320 0.629 0.000 0.204 21 K C 2.034 178.569 176.600 -0.108 0.000 1.052 21 K CA 1.202 57.438 56.287 -0.084 0.000 0.945 21 K CB -0.368 32.092 32.500 -0.067 0.000 0.722 21 K HN 0.312 nan 8.250 nan 0.000 0.443 22 A N 1.254 123.933 122.820 -0.233 0.000 1.978 22 A HA -0.219 4.478 4.320 0.629 0.000 0.220 22 A C 2.036 179.604 177.584 -0.026 0.000 1.170 22 A CA 1.926 53.879 52.037 -0.139 0.000 0.636 22 A CB -0.466 18.404 19.000 -0.217 0.000 0.810 22 A HN 0.400 nan 8.150 nan 0.000 0.448 23 K N -0.458 119.900 120.400 -0.070 0.000 2.103 23 K HA -0.083 4.615 4.320 0.629 0.000 0.204 23 K C 1.963 178.610 176.600 0.080 0.000 1.052 23 K CA 1.252 57.530 56.287 -0.014 0.000 0.945 23 K CB -0.119 32.342 32.500 -0.065 0.000 0.722 23 K HN 0.603 nan 8.250 nan 0.000 0.443 24 E N 0.462 120.684 120.200 0.037 0.000 2.051 24 E HA -0.195 4.532 4.350 0.629 0.000 0.192 24 E C 1.502 178.144 176.600 0.069 0.000 0.991 24 E CA 1.465 57.892 56.400 0.046 0.000 0.799 24 E CB 0.022 29.735 29.700 0.021 0.000 0.748 24 E HN 0.333 nan 8.360 nan 0.000 0.449 25 D N 0.166 120.612 120.400 0.077 0.000 2.092 25 D HA -0.185 4.832 4.640 0.629 0.000 0.193 25 D C 1.685 178.071 176.300 0.142 0.000 0.994 25 D CA 0.909 54.966 54.000 0.096 0.000 0.828 25 D CB -0.467 40.396 40.800 0.105 0.000 0.963 25 D HN 0.130 nan 8.370 nan 0.000 0.450 26 F N 1.271 121.243 119.950 0.036 0.000 2.102 26 F HA -0.104 4.801 4.527 0.629 0.000 0.298 26 F C 2.174 178.029 175.800 0.093 0.000 1.105 26 F CA 1.096 59.130 58.000 0.057 0.000 1.239 26 F CB -0.363 38.627 39.000 -0.016 0.000 0.991 26 F HN -0.122 nan 8.300 nan 0.000 0.474 27 L N 0.299 121.568 121.223 0.076 0.000 2.127 27 L HA -0.250 4.467 4.340 0.629 0.000 0.211 27 L C 2.438 179.301 176.870 -0.011 0.000 1.089 27 L CA 1.577 56.415 54.840 -0.003 0.000 0.757 27 L CB -0.663 41.458 42.059 0.103 0.000 0.899 27 L HN 0.162 nan 8.230 nan 0.000 0.434 28 K N 0.017 120.415 120.400 -0.005 0.000 2.057 28 K HA -0.165 4.532 4.320 0.629 0.000 0.206 28 K C 2.115 178.690 176.600 -0.041 0.000 1.050 28 K CA 1.244 57.528 56.287 -0.007 0.000 0.935 28 K CB 0.000 32.504 32.500 0.006 0.000 0.715 28 K HN 0.274 nan 8.250 nan 0.000 0.439 29 K N -0.066 120.289 120.400 -0.074 0.000 2.167 29 K HA -0.114 4.584 4.320 0.629 0.000 0.203 29 K C 1.845 178.362 176.600 -0.137 0.000 1.052 29 K CA 0.779 57.011 56.287 -0.091 0.000 0.956 29 K CB -0.090 32.372 32.500 -0.064 0.000 0.735 29 K HN 0.344 nan 8.250 nan 0.000 0.451 30 W N 2.473 123.495 121.300 -0.463 0.000 2.338 30 W HA -0.208 4.828 4.660 0.627 0.000 0.304 30 W C 1.023 177.404 176.519 -0.230 0.000 1.212 30 W CA 1.443 58.509 57.345 -0.465 0.000 1.264 30 W CB 0.211 29.208 29.460 -0.770 0.000 1.142 30 W HN 0.041 nan 8.180 nan 0.000 0.512 31 E N -0.269 119.857 120.200 -0.123 0.000 2.299 31 E HA -0.038 4.689 4.350 0.629 0.000 0.193 31 E C 0.226 176.730 176.600 -0.161 0.000 0.998 31 E CA 0.716 57.023 56.400 -0.155 0.000 0.851 31 E CB -0.357 29.338 29.700 -0.008 0.000 0.795 31 E HN 0.249 nan 8.360 nan 0.000 0.492 32 N N 1.323 119.943 118.700 -0.134 0.000 2.765 32 N HA 0.217 5.335 4.740 0.629 0.000 0.277 32 N C -2.697 172.746 175.510 -0.113 0.000 1.750 32 N CA -1.143 51.843 53.050 -0.107 0.000 0.827 32 N CB 1.589 40.039 38.487 -0.061 0.000 1.200 32 N HN -0.064 nan 8.380 nan 0.000 0.494 33 P HA 0.054 nan 4.420 nan 0.000 0.269 33 P C -0.251 176.992 177.300 -0.095 0.000 1.209 33 P CA -0.115 62.899 63.100 -0.144 0.000 0.776 33 P CB 0.701 32.282 31.700 -0.199 0.000 0.876 34 A N 2.797 125.571 122.820 -0.077 0.000 2.462 34 A HA 0.282 4.979 4.320 0.629 0.000 0.243 34 A C 0.044 177.598 177.584 -0.050 0.000 1.076 34 A CA 0.366 52.377 52.037 -0.042 0.000 0.773 34 A CB -0.250 18.733 19.000 -0.027 0.000 1.010 34 A HN 0.604 nan 8.150 nan 0.000 0.493 35 Q N 0.907 120.706 119.800 -0.001 0.000 2.309 35 Q HA 0.395 5.113 4.340 0.629 0.000 0.273 35 Q C -0.634 175.421 176.000 0.093 0.000 1.040 35 Q CA -0.559 55.258 55.803 0.023 0.000 0.834 35 Q CB 1.263 30.011 28.738 0.016 0.000 1.345 35 Q HN 0.942 nan 8.270 nan 0.000 0.414 36 N N 1.152 119.950 118.700 0.163 0.000 2.708 36 N HA -0.160 4.958 4.740 0.629 0.000 0.255 36 N C -0.326 175.297 175.510 0.189 0.000 1.046 36 N CA 1.391 54.567 53.050 0.209 0.000 0.715 36 N CB -0.866 37.712 38.487 0.151 0.000 0.895 36 N HN 0.730 nan 8.380 nan 0.000 0.545 37 T N -2.906 111.803 114.554 0.258 0.000 3.069 37 T HA 0.702 5.429 4.350 0.629 0.000 0.252 37 T C 0.656 175.489 174.700 0.221 0.000 1.053 37 T CA 0.462 62.717 62.100 0.258 0.000 0.964 37 T CB 0.547 69.609 68.868 0.323 0.000 1.005 37 T HN 0.659 nan 8.240 nan 0.000 0.532 38 A N 0.251 123.142 122.820 0.117 0.000 2.594 38 A HA 0.766 5.463 4.320 0.629 0.000 0.307 38 A C -1.699 175.478 177.584 -0.679 0.000 1.203 38 A CA -1.013 50.880 52.037 -0.240 0.000 0.644 38 A CB 0.926 19.714 19.000 -0.352 0.000 1.349 38 A HN 0.540 nan 8.150 nan 0.000 0.510 39 H N -1.411 117.069 119.070 -0.983 0.000 2.930 39 H HA 0.494 5.428 4.556 0.629 0.000 0.371 39 H C 0.426 175.252 175.328 -0.837 0.000 1.169 39 H CA -0.635 54.779 56.048 -1.057 0.000 1.157 39 H CB 1.431 30.914 29.762 -0.466 0.000 1.789 39 H HN 0.634 nan 8.280 nan 0.000 0.547 40 L N 2.014 122.876 121.223 -0.602 0.000 2.081 40 L HA -0.137 4.580 4.340 0.629 0.000 0.212 40 L C 1.011 177.981 176.870 0.167 0.000 1.080 40 L CA 2.025 56.823 54.840 -0.070 0.000 0.754 40 L CB -0.370 41.587 42.059 -0.170 0.000 0.893 40 L HN 0.745 nan 8.230 nan 0.000 0.433 41 D N -0.915 119.614 120.400 0.214 0.000 2.348 41 D HA -0.128 4.889 4.640 0.629 0.000 0.216 41 D C 1.889 178.129 176.300 -0.100 0.000 0.970 41 D CA 0.666 54.682 54.000 0.028 0.000 0.889 41 D CB -0.010 40.726 40.800 -0.108 0.000 0.912 41 D HN 0.577 nan 8.370 nan 0.000 0.524 42 Q N -0.854 118.832 119.800 -0.190 0.000 2.444 42 Q HA 0.093 4.810 4.340 0.629 0.000 0.206 42 Q C -0.361 175.223 176.000 -0.693 0.000 0.948 42 Q CA 0.320 55.815 55.803 -0.513 0.000 0.946 42 Q CB 0.331 28.653 28.738 -0.694 0.000 1.027 42 Q HN 0.202 nan 8.270 nan 0.000 0.513 43 F N 0.120 120.062 119.950 -0.013 0.000 2.551 43 F HA 0.296 5.201 4.527 0.629 0.000 0.316 43 F C -0.033 175.781 175.800 0.023 0.000 1.089 43 F CA -1.242 56.792 58.000 0.057 0.000 0.915 43 F CB 1.592 40.664 39.000 0.120 0.000 1.186 43 F HN -0.193 nan 8.300 nan 0.000 0.456 44 E N 3.462 123.772 120.200 0.184 0.000 2.174 44 E HA 0.364 5.091 4.350 0.629 0.000 0.282 44 E C -0.759 175.919 176.600 0.130 0.000 0.992 44 E CA -0.716 55.750 56.400 0.111 0.000 0.803 44 E CB 0.896 30.625 29.700 0.048 0.000 1.090 44 E HN 0.613 nan 8.360 nan 0.000 0.396 45 R N 4.613 125.176 120.500 0.105 0.000 2.308 45 R HA 0.309 5.027 4.340 0.629 0.000 0.305 45 R C 0.649 176.986 176.300 0.061 0.000 1.053 45 R CA -0.031 56.120 56.100 0.085 0.000 0.957 45 R CB 0.921 31.269 30.300 0.079 0.000 1.022 45 R HN 0.651 nan 8.270 nan 0.000 0.461 46 I N 1.006 121.604 120.570 0.048 0.000 3.345 46 I HA 0.132 4.680 4.170 0.629 0.000 0.258 46 I C 0.378 176.508 176.117 0.021 0.000 1.134 46 I CA 0.233 61.556 61.300 0.038 0.000 1.457 46 I CB 0.400 38.428 38.000 0.047 0.000 1.425 46 I HN 0.402 nan 8.210 nan 0.000 0.461 47 K N 0.411 120.811 120.400 -0.001 0.000 2.572 47 K HA 0.272 4.969 4.320 0.629 0.000 0.263 47 K C -1.168 175.421 176.600 -0.019 0.000 0.932 47 K CA -0.432 55.858 56.287 0.005 0.000 0.838 47 K CB 2.015 34.522 32.500 0.012 0.000 1.366 47 K HN -0.159 nan 8.250 nan 0.000 0.425 48 T N 4.234 118.795 114.554 0.011 0.000 2.870 48 T HA 0.197 4.924 4.350 0.629 0.000 0.300 48 T C 1.087 175.773 174.700 -0.023 0.000 0.989 48 T CA -0.056 62.024 62.100 -0.033 0.000 1.139 48 T CB 0.408 69.264 68.868 -0.020 0.000 0.920 48 T HN 0.471 nan 8.240 nan 0.000 0.537 49 L N 2.016 123.146 121.223 -0.155 0.000 2.575 49 L HA 0.430 5.148 4.340 0.629 0.000 0.228 49 L C 1.266 178.003 176.870 -0.222 0.000 1.075 49 L CA -0.119 54.623 54.840 -0.164 0.000 0.867 49 L CB 0.285 42.123 42.059 -0.368 0.000 1.097 49 L HN 0.771 nan 8.230 nan 0.000 0.485 50 G N -1.317 107.168 108.800 -0.525 0.000 2.579 50 G HA2 0.481 4.819 3.960 0.629 0.000 0.292 50 G HA3 0.481 4.819 3.960 0.629 0.000 0.292 50 G C -1.578 172.949 174.900 -0.622 0.000 1.484 50 G CA -0.208 44.484 45.100 -0.680 0.000 0.813 50 G HN -0.309 nan 8.290 nan 0.000 0.515 51 T N -0.862 113.370 114.554 -0.536 0.000 2.933 51 T HA 0.811 5.539 4.350 0.629 0.000 0.305 51 T C 0.135 174.711 174.700 -0.207 0.000 1.092 51 T CA 0.323 62.231 62.100 -0.320 0.000 1.008 51 T CB 1.794 70.508 68.868 -0.256 0.000 1.102 51 T HN 1.400 nan 8.240 nan 0.000 0.469 52 G N 0.556 109.228 108.800 -0.213 0.000 2.949 52 G HA2 0.508 4.846 3.960 0.629 0.000 0.285 52 G HA3 0.508 4.846 3.960 0.629 0.000 0.285 52 G C 0.777 175.531 174.900 -0.244 0.000 1.395 52 G CA -0.458 44.480 45.100 -0.270 0.000 0.901 52 G HN 0.596 nan 8.290 nan 0.000 0.519 53 S N -0.808 114.711 115.700 -0.302 0.000 2.383 53 S HA -0.055 4.793 4.470 0.629 0.000 0.227 53 S C 1.478 176.051 174.600 -0.046 0.000 1.026 53 S CA 1.909 60.026 58.200 -0.139 0.000 0.981 53 S CB -0.345 62.820 63.200 -0.058 0.000 0.818 53 S HN 0.606 nan 8.310 nan 0.000 0.472 54 F N -0.558 119.376 119.950 -0.027 0.000 2.688 54 F HA 0.714 5.618 4.527 0.628 0.000 0.310 54 F C 0.653 176.399 175.800 -0.090 0.000 1.098 54 F CA -0.355 57.617 58.000 -0.047 0.000 1.228 54 F CB 0.156 39.137 39.000 -0.031 0.000 1.042 54 F HN 0.150 nan 8.300 nan 0.000 0.557 55 G N 1.119 109.842 108.800 -0.127 0.000 2.490 55 G HA2 0.612 4.949 3.960 0.629 0.000 0.308 55 G HA3 0.612 4.949 3.960 0.629 0.000 0.308 55 G C -1.798 173.005 174.900 -0.162 0.000 1.286 55 G CA -1.167 43.869 45.100 -0.107 0.000 0.825 55 G HN 0.342 nan 8.290 nan 0.000 0.479 56 R N -1.505 118.908 120.500 -0.145 0.000 2.764 56 R HA 0.767 5.484 4.340 0.629 0.000 0.270 56 R C -1.895 174.321 176.300 -0.140 0.000 1.014 56 R CA -0.795 55.207 56.100 -0.164 0.000 0.904 56 R CB 1.793 32.007 30.300 -0.144 0.000 1.236 56 R HN 0.470 nan 8.270 nan 0.000 0.466 57 V N 2.459 122.278 119.914 -0.158 0.000 2.417 57 V HA 0.458 4.956 4.120 0.629 0.000 0.291 57 V C -0.120 175.901 176.094 -0.123 0.000 1.024 57 V CA -0.611 61.621 62.300 -0.114 0.000 0.861 57 V CB 1.590 33.358 31.823 -0.092 0.000 0.985 57 V HN 0.631 nan 8.190 nan 0.000 0.436 58 M N 4.886 124.437 119.600 -0.082 0.000 2.383 58 M HA 0.482 5.340 4.480 0.629 0.000 0.325 58 M C -0.829 175.418 176.300 -0.089 0.000 1.092 58 M CA -0.966 54.288 55.300 -0.077 0.000 0.961 58 M CB 2.113 34.695 32.600 -0.030 0.000 1.672 58 M HN 0.473 nan 8.290 nan 0.000 0.438 59 L N 4.811 125.943 121.223 -0.152 0.000 2.462 59 L HA 0.397 5.115 4.340 0.629 0.000 0.272 59 L C -0.626 176.215 176.870 -0.049 0.000 1.166 59 L CA 0.163 54.872 54.840 -0.219 0.000 0.880 59 L CB 0.455 42.294 42.059 -0.366 0.000 1.142 59 L HN 0.548 nan 8.230 nan 0.000 0.473 60 V N 2.354 122.290 119.914 0.036 0.000 3.102 60 V HA 0.669 5.167 4.120 0.629 0.000 0.312 60 V C -0.822 175.374 176.094 0.169 0.000 1.135 60 V CA -1.106 61.280 62.300 0.143 0.000 1.022 60 V CB 1.840 33.779 31.823 0.194 0.000 1.056 60 V HN 0.852 nan 8.190 nan 0.000 0.436 61 K N 1.232 121.711 120.400 0.132 0.000 2.323 61 K HA 0.459 5.157 4.320 0.629 0.000 0.259 61 K C -1.130 175.588 176.600 0.197 0.000 0.947 61 K CA -0.721 55.548 56.287 -0.030 0.000 0.819 61 K CB 1.038 33.394 32.500 -0.241 0.000 1.109 61 K HN 1.061 nan 8.250 nan 0.000 0.429 62 H N 4.479 123.636 119.070 0.146 0.000 2.944 62 H HA 0.084 5.019 4.556 0.632 0.000 0.278 62 H C 0.874 176.131 175.328 -0.118 0.000 1.083 62 H CA 0.202 56.241 56.048 -0.015 0.000 1.479 62 H CB 0.723 30.653 29.762 0.279 0.000 1.486 62 H HN 0.702 nan 8.280 nan 0.000 0.493 63 M N 3.173 122.532 119.600 -0.401 0.000 2.108 63 M HA -0.128 4.730 4.480 0.629 0.000 0.261 63 M C 2.067 178.177 176.300 -0.316 0.000 1.066 63 M CA 1.556 56.674 55.300 -0.303 0.000 1.107 63 M CB -0.084 32.349 32.600 -0.278 0.000 1.356 63 M HN 0.662 nan 8.290 nan 0.000 0.406 64 E N -0.561 119.320 120.200 -0.531 0.000 2.150 64 E HA -0.126 4.602 4.350 0.629 0.000 0.193 64 E C 1.801 178.324 176.600 -0.128 0.000 0.985 64 E CA 1.863 58.063 56.400 -0.332 0.000 0.814 64 E CB -0.065 29.403 29.700 -0.385 0.000 0.752 64 E HN 0.615 nan 8.360 nan 0.000 0.466 65 T N -4.960 109.574 114.554 -0.033 0.000 2.990 65 T HA 0.301 5.028 4.350 0.629 0.000 0.250 65 T C 1.621 176.349 174.700 0.046 0.000 1.041 65 T CA 0.401 62.560 62.100 0.099 0.000 1.010 65 T CB 0.321 69.362 68.868 0.287 0.000 1.003 65 T HN 0.249 nan 8.240 nan 0.000 0.499 66 G N 2.125 110.921 108.800 -0.008 0.000 2.175 66 G HA2 -0.269 4.069 3.960 0.629 0.000 0.265 66 G HA3 -0.269 4.069 3.960 0.629 0.000 0.265 66 G C -0.041 174.814 174.900 -0.075 0.000 0.979 66 G CA 0.050 45.123 45.100 -0.045 0.000 0.663 66 G HN 0.606 nan 8.290 nan 0.000 0.533 67 N N 0.505 119.188 118.700 -0.029 0.000 2.530 67 N HA 0.405 5.523 4.740 0.629 0.000 0.273 67 N C 0.067 175.369 175.510 -0.346 0.000 1.173 67 N CA 0.041 52.990 53.050 -0.168 0.000 0.967 67 N CB 0.401 38.724 38.487 -0.273 0.000 1.109 67 N HN 0.438 nan 8.380 nan 0.000 0.453 68 H N 0.805 119.748 119.070 -0.212 0.000 2.487 68 H HA 0.364 5.297 4.556 0.628 0.000 0.333 68 H C -0.599 174.568 175.328 -0.268 0.000 1.114 68 H CA 0.217 56.181 56.048 -0.140 0.000 1.310 68 H CB 0.553 30.302 29.762 -0.021 0.000 1.462 68 H HN 0.426 nan 8.280 nan 0.000 0.516 69 Y N -0.295 120.157 120.300 0.254 0.000 2.609 69 Y HA 0.555 5.478 4.550 0.622 0.000 0.342 69 Y C -0.479 175.480 175.900 0.099 0.000 1.058 69 Y CA -1.413 56.820 58.100 0.222 0.000 1.055 69 Y CB 1.600 40.191 38.460 0.217 0.000 1.292 69 Y HN 0.697 nan 8.280 nan 0.000 0.476 70 A N 2.740 125.749 122.820 0.314 0.000 2.253 70 A HA 0.586 5.283 4.320 0.629 0.000 0.316 70 A C -0.681 176.953 177.584 0.083 0.000 1.327 70 A CA -0.568 51.558 52.037 0.148 0.000 0.917 70 A CB -0.027 19.091 19.000 0.197 0.000 1.162 70 A HN 0.772 nan 8.150 nan 0.000 0.535 71 M N 3.790 123.397 119.600 0.012 0.000 2.080 71 M HA 0.325 5.182 4.480 0.629 0.000 0.350 71 M C -0.206 176.076 176.300 -0.030 0.000 1.173 71 M CA -0.373 54.904 55.300 -0.038 0.000 1.052 71 M CB 0.490 33.038 32.600 -0.088 0.000 1.577 71 M HN 0.634 nan 8.290 nan 0.000 0.455 72 K N 6.413 126.793 120.400 -0.034 0.000 2.248 72 K HA 0.463 5.160 4.320 0.629 0.000 0.281 72 K C -1.536 174.999 176.600 -0.109 0.000 1.054 72 K CA -0.279 55.977 56.287 -0.053 0.000 0.903 72 K CB 0.587 33.076 32.500 -0.018 0.000 1.077 72 K HN 0.766 nan 8.250 nan 0.000 0.474 73 I N 6.695 127.175 120.570 -0.149 0.000 2.355 73 I HA 0.249 4.797 4.170 0.629 0.000 0.288 73 I C -0.684 175.269 176.117 -0.274 0.000 0.999 73 I CA -0.789 60.328 61.300 -0.306 0.000 1.163 73 I CB 1.197 39.077 38.000 -0.199 0.000 1.316 73 I HN 0.439 nan 8.210 nan 0.000 0.454 74 L N 5.206 126.214 121.223 -0.359 0.000 2.307 74 L HA 0.412 5.130 4.340 0.629 0.000 0.284 74 L C -0.060 176.623 176.870 -0.311 0.000 1.023 74 L CA -0.706 54.007 54.840 -0.211 0.000 0.810 74 L CB 1.589 43.547 42.059 -0.169 0.000 1.231 74 L HN 0.533 nan 8.230 nan 0.000 0.423 75 D N 3.298 123.599 120.400 -0.164 0.000 2.338 75 D HA 0.033 5.050 4.640 0.629 0.000 0.255 75 D C 0.847 177.022 176.300 -0.208 0.000 1.237 75 D CA 0.072 53.971 54.000 -0.169 0.000 0.883 75 D CB 1.178 41.939 40.800 -0.064 0.000 1.087 75 D HN 0.479 nan 8.370 nan 0.000 0.485 76 K N 2.580 122.790 120.400 -0.317 0.000 2.063 76 K HA -0.211 4.487 4.320 0.629 0.000 0.208 76 K C 1.903 178.471 176.600 -0.052 0.000 1.048 76 K CA 1.289 57.360 56.287 -0.359 0.000 0.928 76 K CB 0.173 32.443 32.500 -0.383 0.000 0.713 76 K HN 0.559 nan 8.250 nan 0.000 0.442 77 Q N 0.677 120.458 119.800 -0.031 0.000 2.084 77 Q HA -0.154 4.564 4.340 0.629 0.000 0.202 77 Q C 1.941 177.954 176.000 0.021 0.000 0.978 77 Q CA 1.449 57.262 55.803 0.016 0.000 0.844 77 Q CB -0.019 28.723 28.738 0.007 0.000 0.898 77 Q HN 0.270 nan 8.270 nan 0.000 0.426 78 K N 0.039 120.447 120.400 0.015 0.000 2.097 78 K HA -0.083 4.614 4.320 0.629 0.000 0.205 78 K C 2.100 178.719 176.600 0.031 0.000 1.050 78 K CA 1.051 57.371 56.287 0.055 0.000 0.938 78 K CB -0.041 32.520 32.500 0.101 0.000 0.718 78 K HN 0.019 nan 8.250 nan 0.000 0.442 79 V N 1.213 121.085 119.914 -0.070 0.000 2.332 79 V HA -0.233 4.265 4.120 0.629 0.000 0.248 79 V C 2.280 178.338 176.094 -0.061 0.000 1.055 79 V CA 1.530 63.691 62.300 -0.233 0.000 1.038 79 V CB -0.326 31.346 31.823 -0.252 0.000 0.651 79 V HN 0.083 nan 8.190 nan 0.000 0.450 80 V N -0.526 119.416 119.914 0.047 0.000 2.343 80 V HA -0.265 4.232 4.120 0.629 0.000 0.247 80 V C 2.436 178.534 176.094 0.006 0.000 1.051 80 V CA 1.996 64.312 62.300 0.027 0.000 1.036 80 V CB -0.638 31.213 31.823 0.047 0.000 0.654 80 V HN 0.512 nan 8.190 nan 0.000 0.451 81 K N -0.399 120.014 120.400 0.021 0.000 2.147 81 K HA -0.050 4.648 4.320 0.629 0.000 0.205 81 K C 1.813 178.438 176.600 0.042 0.000 1.049 81 K CA 1.155 57.460 56.287 0.030 0.000 0.936 81 K CB -0.163 32.362 32.500 0.042 0.000 0.722 81 K HN 0.375 nan 8.250 nan 0.000 0.446 82 L N 0.757 122.012 121.223 0.053 0.000 2.591 82 L HA 0.033 4.750 4.340 0.629 0.000 0.228 82 L C -0.008 176.899 176.870 0.063 0.000 1.133 82 L CA 0.256 55.149 54.840 0.089 0.000 0.880 82 L CB -0.095 42.072 42.059 0.180 0.000 1.033 82 L HN 0.130 nan 8.230 nan 0.000 0.450 83 K N 0.107 120.515 120.400 0.013 0.000 3.071 83 K HA -0.210 4.488 4.320 0.629 0.000 0.265 83 K C 0.148 176.736 176.600 -0.020 0.000 1.060 83 K CA 0.180 56.460 56.287 -0.012 0.000 0.767 83 K CB -1.096 31.404 32.500 -0.000 0.000 1.241 83 K HN 0.302 nan 8.250 nan 0.000 0.486 84 Q N -0.413 119.360 119.800 -0.045 0.000 2.175 84 Q HA 0.244 4.962 4.340 0.629 0.000 0.225 84 Q C 1.475 177.449 176.000 -0.044 0.000 0.837 84 Q CA 0.008 55.791 55.803 -0.033 0.000 1.032 84 Q CB 0.241 28.873 28.738 -0.177 0.000 1.137 84 Q HN 0.480 nan 8.270 nan 0.000 0.483 85 I N 0.270 120.803 120.570 -0.062 0.000 2.113 85 I HA -0.303 4.245 4.170 0.629 0.000 0.238 85 I C 2.298 178.408 176.117 -0.012 0.000 1.070 85 I CA 1.413 62.674 61.300 -0.065 0.000 1.332 85 I CB 0.003 37.833 38.000 -0.284 0.000 1.044 85 I HN 0.172 nan 8.210 nan 0.000 0.402 86 E N 0.484 120.638 120.200 -0.076 0.000 2.110 86 E HA -0.246 4.482 4.350 0.629 0.000 0.193 86 E C 2.063 178.717 176.600 0.090 0.000 0.988 86 E CA 1.687 58.069 56.400 -0.031 0.000 0.804 86 E CB -0.202 29.443 29.700 -0.092 0.000 0.745 86 E HN 0.536 nan 8.360 nan 0.000 0.458 87 H N -1.602 117.542 119.070 0.123 0.000 2.387 87 H HA -0.070 4.865 4.556 0.631 0.000 0.299 87 H C 1.847 177.282 175.328 0.178 0.000 1.090 87 H CA 1.465 57.621 56.048 0.180 0.000 1.332 87 H CB 0.162 30.068 29.762 0.240 0.000 1.386 87 H HN 0.137 nan 8.280 nan 0.000 0.516 88 T N 0.559 115.272 114.554 0.265 0.000 2.896 88 T HA -0.049 4.678 4.350 0.629 0.000 0.263 88 T C 2.123 177.015 174.700 0.319 0.000 1.050 88 T CA 0.560 62.814 62.100 0.256 0.000 1.140 88 T CB -0.084 68.897 68.868 0.189 0.000 0.877 88 T HN 0.197 nan 8.240 nan 0.000 0.457 89 L N 1.224 122.624 121.223 0.294 0.000 2.046 89 L HA -0.137 4.580 4.340 0.629 0.000 0.208 89 L C 2.574 179.554 176.870 0.184 0.000 1.077 89 L CA 0.991 55.976 54.840 0.241 0.000 0.747 89 L CB -0.659 41.496 42.059 0.160 0.000 0.896 89 L HN 0.210 nan 8.230 nan 0.000 0.432 90 N N 0.103 118.942 118.700 0.232 0.000 2.043 90 N HA -0.248 4.869 4.740 0.629 0.000 0.193 90 N C 1.723 177.418 175.510 0.308 0.000 1.037 90 N CA 1.503 54.729 53.050 0.293 0.000 0.851 90 N CB -0.304 38.389 38.487 0.344 0.000 1.027 90 N HN 0.390 nan 8.380 nan 0.000 0.422 91 E N 0.922 121.300 120.200 0.297 0.000 2.033 91 E HA -0.234 4.493 4.350 0.629 0.000 0.199 91 E C 1.891 178.614 176.600 0.206 0.000 1.011 91 E CA 1.329 57.909 56.400 0.300 0.000 0.815 91 E CB 0.024 29.890 29.700 0.276 0.000 0.755 91 E HN 0.143 nan 8.360 nan 0.000 0.451 92 K N 0.849 121.323 120.400 0.123 0.000 2.057 92 K HA -0.168 4.530 4.320 0.629 0.000 0.206 92 K C 2.326 178.885 176.600 -0.068 0.000 1.050 92 K CA 1.111 57.362 56.287 -0.059 0.000 0.935 92 K CB -0.238 32.043 32.500 -0.365 0.000 0.715 92 K HN 0.057 nan 8.250 nan 0.000 0.439 93 R N 0.534 121.024 120.500 -0.017 0.000 2.081 93 R HA -0.061 4.657 4.340 0.629 0.000 0.235 93 R C 2.397 178.805 176.300 0.180 0.000 1.131 93 R CA 1.369 57.453 56.100 -0.028 0.000 0.960 93 R CB -0.184 30.029 30.300 -0.145 0.000 0.856 93 R HN 0.204 nan 8.270 nan 0.000 0.436 94 I N 0.469 121.250 120.570 0.351 0.000 2.233 94 I HA -0.270 4.277 4.170 0.629 0.000 0.243 94 I C 2.250 178.522 176.117 0.259 0.000 1.093 94 I CA 0.973 62.564 61.300 0.484 0.000 1.380 94 I CB -0.153 38.171 38.000 0.539 0.000 1.067 94 I HN 0.214 nan 8.210 nan 0.000 0.413 95 L N 0.569 121.835 121.223 0.072 0.000 2.083 95 L HA -0.235 4.482 4.340 0.629 0.000 0.209 95 L C 2.673 179.525 176.870 -0.031 0.000 1.083 95 L CA 1.361 56.139 54.840 -0.104 0.000 0.752 95 L CB -0.472 41.497 42.059 -0.151 0.000 0.899 95 L HN 0.390 nan 8.230 nan 0.000 0.433 96 Q N -0.284 119.507 119.800 -0.015 0.000 2.364 96 Q HA -0.102 4.616 4.340 0.629 0.000 0.207 96 Q C 1.676 177.690 176.000 0.023 0.000 0.970 96 Q CA 1.583 57.370 55.803 -0.027 0.000 0.888 96 Q CB -0.355 28.341 28.738 -0.070 0.000 0.951 96 Q HN 0.351 nan 8.270 nan 0.000 0.469 97 A N 0.571 123.451 122.820 0.100 0.000 2.169 97 A HA 0.354 5.052 4.320 0.629 0.000 0.210 97 A C 0.880 178.679 177.584 0.359 0.000 1.168 97 A CA 0.273 52.391 52.037 0.136 0.000 0.813 97 A CB 0.081 19.052 19.000 -0.049 0.000 0.861 97 A HN 0.326 nan 8.150 nan 0.000 0.481 98 V N -1.409 118.723 119.914 0.363 0.000 2.997 98 V HA 0.547 5.044 4.120 0.629 0.000 0.311 98 V C -0.349 175.910 176.094 0.275 0.000 1.066 98 V CA -0.805 61.755 62.300 0.434 0.000 1.039 98 V CB 1.407 33.463 31.823 0.389 0.000 1.081 98 V HN 0.437 nan 8.190 nan 0.000 0.467 99 N N 0.912 119.789 118.700 0.296 0.000 2.697 99 N HA 0.452 5.569 4.740 0.629 0.000 0.271 99 N C -2.303 173.220 175.510 0.022 0.000 1.149 99 N CA -0.366 52.761 53.050 0.128 0.000 0.939 99 N CB 1.710 40.278 38.487 0.135 0.000 1.534 99 N HN 0.763 nan 8.380 nan 0.000 0.556 100 F N 4.223 124.009 119.950 -0.274 0.000 2.672 100 F HA 0.441 5.321 4.527 0.589 0.000 0.311 100 F C -2.162 173.416 175.800 -0.370 0.000 1.113 100 F CA -1.366 56.379 58.000 -0.426 0.000 0.996 100 F CB 1.826 40.372 39.000 -0.758 0.000 1.286 100 F HN 0.266 nan 8.300 nan 0.000 0.441 101 P HA -0.083 nan 4.420 nan 0.000 0.219 101 P C 0.544 177.435 177.300 -0.682 0.000 1.146 101 P CA 1.483 63.973 63.100 -1.018 0.000 0.808 101 P CB 0.000 30.733 31.700 -1.612 0.000 0.779 102 F N -1.478 118.430 119.950 -0.070 0.000 2.668 102 F HA 0.281 4.863 4.527 0.091 0.000 0.297 102 F C 0.698 176.589 175.800 0.152 0.000 1.124 102 F CA -0.615 57.438 58.000 0.088 0.000 1.353 102 F CB -0.754 38.335 39.000 0.149 0.000 0.992 102 F HN -0.212 nan 8.300 nan 0.000 0.524 103 L N 0.431 121.786 121.223 0.219 0.000 2.322 103 L HA 0.474 5.191 4.340 0.629 0.000 0.281 103 L C -0.033 176.908 176.870 0.118 0.000 1.014 103 L CA -1.115 53.847 54.840 0.203 0.000 0.815 103 L CB 1.973 44.141 42.059 0.182 0.000 1.247 103 L HN -0.304 nan 8.230 nan 0.000 0.421 104 V N 3.118 123.113 119.914 0.134 0.000 2.694 104 V HA -0.040 4.458 4.120 0.629 0.000 0.306 104 V C 0.584 176.698 176.094 0.033 0.000 1.054 104 V CA 0.124 62.483 62.300 0.099 0.000 1.161 104 V CB 0.621 32.526 31.823 0.135 0.000 0.916 104 V HN 0.633 nan 8.190 nan 0.000 0.490 105 K N 3.571 123.990 120.400 0.032 0.000 2.234 105 K HA 0.367 5.064 4.320 0.629 0.000 0.282 105 K C -0.618 175.967 176.600 -0.024 0.000 1.039 105 K CA -0.790 55.493 56.287 -0.007 0.000 0.928 105 K CB 1.080 33.577 32.500 -0.005 0.000 1.039 105 K HN 0.478 nan 8.250 nan 0.000 0.470 106 L N 4.987 126.171 121.223 -0.065 0.000 2.325 106 L HA 0.083 4.800 4.340 0.629 0.000 0.284 106 L C 0.950 177.714 176.870 -0.178 0.000 1.089 106 L CA 0.581 55.365 54.840 -0.093 0.000 0.836 106 L CB 0.600 42.608 42.059 -0.085 0.000 1.184 106 L HN 0.688 nan 8.230 nan 0.000 0.444 107 E N 4.374 124.398 120.200 -0.294 0.000 2.102 107 E HA 0.089 4.817 4.350 0.629 0.000 0.190 107 E C -0.447 175.606 176.600 -0.911 0.000 0.971 107 E CA 1.037 57.036 56.400 -0.667 0.000 0.821 107 E CB 0.175 29.320 29.700 -0.925 0.000 0.777 107 E HN 0.489 nan 8.360 nan 0.000 0.460 108 F N -0.530 119.363 119.950 -0.095 0.000 2.626 108 F HA 0.334 5.241 4.527 0.635 0.000 0.311 108 F C -0.065 175.757 175.800 0.037 0.000 1.088 108 F CA -1.088 56.926 58.000 0.024 0.000 0.949 108 F CB 1.848 40.935 39.000 0.145 0.000 1.322 108 F HN -0.284 nan 8.300 nan 0.000 0.461 109 S N 1.169 117.057 115.700 0.314 0.000 2.564 109 S HA 0.951 5.799 4.470 0.629 0.000 0.274 109 S C -1.325 173.499 174.600 0.373 0.000 1.124 109 S CA -0.654 57.651 58.200 0.176 0.000 0.869 109 S CB 2.409 65.590 63.200 -0.033 0.000 1.105 109 S HN 0.906 nan 8.310 nan 0.000 0.472 110 F N -1.454 118.700 119.950 0.340 0.000 2.926 110 F HA 0.825 5.730 4.527 0.629 0.000 0.321 110 F C -1.573 174.450 175.800 0.371 0.000 1.168 110 F CA -1.167 57.005 58.000 0.288 0.000 0.890 110 F CB 0.867 39.937 39.000 0.117 0.000 1.357 110 F HN 0.895 nan 8.300 nan 0.000 0.468 111 K N -0.237 120.418 120.400 0.425 0.000 2.536 111 K HA 0.746 5.443 4.320 0.629 0.000 0.269 111 K C -2.191 174.558 176.600 0.249 0.000 0.965 111 K CA -0.766 55.659 56.287 0.230 0.000 0.860 111 K CB 2.978 35.477 32.500 -0.002 0.000 1.423 111 K HN 0.778 nan 8.250 nan 0.000 0.438 112 D N -0.614 119.905 120.400 0.198 0.000 2.846 112 D HA 0.154 5.171 4.640 0.629 0.000 0.273 112 D C 0.205 176.538 176.300 0.056 0.000 1.145 112 D CA -0.696 53.379 54.000 0.125 0.000 1.091 112 D CB 0.132 41.020 40.800 0.147 0.000 1.364 112 D HN 0.643 nan 8.370 nan 0.000 0.613 113 N N -1.006 117.725 118.700 0.051 0.000 2.149 113 N HA -0.127 4.991 4.740 0.629 0.000 0.188 113 N C 1.174 176.681 175.510 -0.004 0.000 1.019 113 N CA 1.419 54.485 53.050 0.028 0.000 0.857 113 N CB 0.012 38.520 38.487 0.035 0.000 0.997 113 N HN 0.220 nan 8.380 nan 0.000 0.426 114 S N -0.568 115.125 115.700 -0.013 0.000 2.499 114 S HA 0.171 5.018 4.470 0.629 0.000 0.225 114 S C 0.121 174.618 174.600 -0.172 0.000 1.050 114 S CA -0.047 58.116 58.200 -0.062 0.000 0.928 114 S CB 0.362 63.545 63.200 -0.029 0.000 0.803 114 S HN 0.259 nan 8.310 nan 0.000 0.506 115 N N 0.725 119.289 118.700 -0.227 0.000 2.312 115 N HA 0.510 5.628 4.740 0.629 0.000 0.296 115 N C -1.349 173.745 175.510 -0.693 0.000 1.193 115 N CA -0.436 52.304 53.050 -0.517 0.000 0.773 115 N CB 1.492 39.535 38.487 -0.740 0.000 1.435 115 N HN 0.074 nan 8.380 nan 0.000 0.484 116 L N 1.153 121.831 121.223 -0.908 0.000 2.334 116 L HA 0.523 5.240 4.340 0.629 0.000 0.275 116 L C -1.034 175.265 176.870 -0.952 0.000 1.036 116 L CA -0.740 53.506 54.840 -0.989 0.000 0.807 116 L CB 0.588 41.870 42.059 -1.294 0.000 1.231 116 L HN 0.420 nan 8.230 nan 0.000 0.438 117 Y N 2.149 122.162 120.300 -0.479 0.000 2.406 117 Y HA 0.578 5.504 4.550 0.627 0.000 0.340 117 Y C -0.265 175.430 175.900 -0.342 0.000 0.975 117 Y CA -0.647 57.121 58.100 -0.553 0.000 1.056 117 Y CB 2.077 39.804 38.460 -1.222 0.000 1.210 117 Y HN 0.412 nan 8.280 nan 0.000 0.448 118 M N 4.179 123.739 119.600 -0.067 0.000 2.093 118 M HA 0.439 5.297 4.480 0.629 0.000 0.297 118 M C -1.452 174.821 176.300 -0.045 0.000 0.938 118 M CA -0.752 54.541 55.300 -0.012 0.000 0.920 118 M CB 1.680 34.314 32.600 0.057 0.000 1.517 118 M HN 0.321 nan 8.290 nan 0.000 0.427 119 V N 5.049 124.933 119.914 -0.049 0.000 2.348 119 V HA 0.456 4.953 4.120 0.629 0.000 0.270 119 V C 0.045 176.101 176.094 -0.063 0.000 1.037 119 V CA -0.083 62.174 62.300 -0.072 0.000 0.872 119 V CB 0.875 32.649 31.823 -0.081 0.000 1.002 119 V HN 0.886 nan 8.190 nan 0.000 0.464 120 M N 2.542 122.157 119.600 0.025 0.000 2.724 120 M HA 0.470 5.328 4.480 0.629 0.000 0.310 120 M C 0.157 176.610 176.300 0.255 0.000 1.217 120 M CA -0.657 54.691 55.300 0.080 0.000 0.894 120 M CB 1.923 34.579 32.600 0.094 0.000 1.719 120 M HN 0.629 nan 8.290 nan 0.000 0.479 121 E N 1.167 121.522 120.200 0.259 0.000 2.529 121 E HA -0.116 4.611 4.350 0.629 0.000 0.259 121 E C -1.563 175.241 176.600 0.339 0.000 0.966 121 E CA 0.147 56.751 56.400 0.341 0.000 0.937 121 E CB 0.516 30.337 29.700 0.201 0.000 0.923 121 E HN 0.435 nan 8.360 nan 0.000 0.468 122 Y N 4.751 125.179 120.300 0.214 0.000 2.359 122 Y HA 0.272 5.207 4.550 0.641 0.000 0.334 122 Y C -0.861 175.145 175.900 0.177 0.000 1.058 122 Y CA -0.725 57.474 58.100 0.165 0.000 1.244 122 Y CB 0.811 39.357 38.460 0.144 0.000 1.187 122 Y HN 0.237 nan 8.280 nan 0.000 0.510 123 V N 10.301 130.068 119.914 -0.244 0.000 2.257 123 V HA 0.222 4.720 4.120 0.629 0.000 0.269 123 V C -1.697 174.204 176.094 -0.322 0.000 1.040 123 V CA -1.297 60.892 62.300 -0.185 0.000 0.813 123 V CB 1.096 32.961 31.823 0.069 0.000 1.065 123 V HN 0.744 nan 8.190 nan 0.000 0.457 124 P HA -0.034 nan 4.420 nan 0.000 0.230 124 P C 1.522 178.894 177.300 0.120 0.000 1.158 124 P CA 0.883 63.847 63.100 -0.226 0.000 0.769 124 P CB 0.392 32.039 31.700 -0.087 0.000 0.807 125 G N -0.238 108.613 108.800 0.085 0.000 2.559 125 G HA2 0.217 4.554 3.960 0.629 0.000 0.216 125 G HA3 0.217 4.554 3.960 0.629 0.000 0.216 125 G C 0.838 175.802 174.900 0.105 0.000 1.126 125 G CA 0.529 45.700 45.100 0.119 0.000 0.778 125 G HN 0.650 nan 8.290 nan 0.000 0.543 126 G N -0.610 108.086 108.800 -0.174 0.000 2.712 126 G HA2 -0.117 4.221 3.960 0.629 0.000 0.683 126 G HA3 -0.117 4.221 3.960 0.629 0.000 0.683 126 G C -0.521 174.323 174.900 -0.094 0.000 1.320 126 G CA -0.468 44.253 45.100 -0.631 0.000 0.847 126 G HN 0.453 nan 8.290 nan 0.000 0.553 127 E N -0.017 120.127 120.200 -0.093 0.000 2.373 127 E HA 0.342 5.070 4.350 0.629 0.000 0.267 127 E C 1.746 178.440 176.600 0.156 0.000 1.032 127 E CA -0.058 56.410 56.400 0.113 0.000 0.889 127 E CB 1.011 30.809 29.700 0.164 0.000 0.984 127 E HN 0.568 nan 8.360 nan 0.000 0.425 128 M N 3.311 123.034 119.600 0.205 0.000 2.143 128 M HA -0.230 4.627 4.480 0.629 0.000 0.258 128 M C 1.713 178.132 176.300 0.199 0.000 1.071 128 M CA 1.652 57.092 55.300 0.233 0.000 1.088 128 M CB -0.127 32.542 32.600 0.115 0.000 1.360 128 M HN 0.737 nan 8.290 nan 0.000 0.404 129 F N 1.012 120.984 119.950 0.038 0.000 2.087 129 F HA -0.339 4.562 4.527 0.622 0.000 0.299 129 F C 2.677 178.452 175.800 -0.041 0.000 1.100 129 F CA 2.503 60.504 58.000 0.001 0.000 1.226 129 F CB -0.707 38.299 39.000 0.010 0.000 0.983 129 F HN 0.417 nan 8.300 nan 0.000 0.479 130 S N -0.866 114.850 115.700 0.026 0.000 2.383 130 S HA -0.221 4.627 4.470 0.629 0.000 0.227 130 S C 2.046 176.489 174.600 -0.260 0.000 1.026 130 S CA 1.324 59.431 58.200 -0.155 0.000 0.981 130 S CB -1.027 62.077 63.200 -0.161 0.000 0.818 130 S HN 0.581 nan 8.310 nan 0.000 0.472 131 H N 0.825 119.877 119.070 -0.029 0.000 2.389 131 H HA 0.109 5.039 4.556 0.624 0.000 0.299 131 H C 2.205 177.484 175.328 -0.080 0.000 1.081 131 H CA 1.407 57.431 56.048 -0.039 0.000 1.345 131 H CB -0.575 29.185 29.762 -0.003 0.000 1.393 131 H HN 0.382 nan 8.280 nan 0.000 0.520 132 L N 1.203 122.394 121.223 -0.054 0.000 2.017 132 L HA -0.115 4.602 4.340 0.629 0.000 0.208 132 L C 2.416 179.047 176.870 -0.399 0.000 1.073 132 L CA 1.450 56.030 54.840 -0.434 0.000 0.745 132 L CB -0.296 41.416 42.059 -0.577 0.000 0.894 132 L HN -0.062 nan 8.230 nan 0.000 0.432 133 R N -0.269 119.968 120.500 -0.439 0.000 2.081 133 R HA -0.159 4.559 4.340 0.629 0.000 0.235 133 R C 2.407 178.572 176.300 -0.225 0.000 1.131 133 R CA 1.669 57.536 56.100 -0.388 0.000 0.960 133 R CB -0.811 29.166 30.300 -0.538 0.000 0.856 133 R HN 0.460 nan 8.270 nan 0.000 0.436 134 R N 0.599 120.994 120.500 -0.174 0.000 2.062 134 R HA -0.017 4.700 4.340 0.629 0.000 0.231 134 R C 2.338 178.594 176.300 -0.073 0.000 1.136 134 R CA 1.385 57.428 56.100 -0.094 0.000 0.948 134 R CB -0.269 30.000 30.300 -0.053 0.000 0.845 134 R HN 0.127 nan 8.270 nan 0.000 0.430 135 I N -0.386 120.143 120.570 -0.069 0.000 2.493 135 I HA -0.076 4.472 4.170 0.629 0.000 0.254 135 I C 1.796 177.866 176.117 -0.078 0.000 1.160 135 I CA 1.202 62.473 61.300 -0.047 0.000 1.445 135 I CB -0.091 37.913 38.000 0.006 0.000 1.086 135 I HN 0.709 nan 8.210 nan 0.000 0.433 136 G N 1.451 110.168 108.800 -0.138 0.000 3.400 136 G HA2 -0.247 4.091 3.960 0.629 0.000 0.209 136 G HA3 -0.247 4.091 3.960 0.629 0.000 0.209 136 G C 0.471 175.248 174.900 -0.205 0.000 1.411 136 G CA 0.096 45.115 45.100 -0.136 0.000 0.917 136 G HN 0.496 nan 8.290 nan 0.000 0.570 137 R N -1.048 119.329 120.500 -0.205 0.000 2.716 137 R HA 0.707 5.425 4.340 0.629 0.000 0.271 137 R C -1.433 174.776 176.300 -0.152 0.000 1.028 137 R CA -1.046 54.884 56.100 -0.283 0.000 0.883 137 R CB 0.530 30.729 30.300 -0.169 0.000 1.250 137 R HN 0.234 nan 8.270 nan 0.000 0.465 138 F N 1.113 120.937 119.950 -0.210 0.000 2.397 138 F HA 0.415 5.318 4.527 0.627 0.000 0.331 138 F C 1.037 176.737 175.800 -0.166 0.000 1.090 138 F CA -1.301 56.523 58.000 -0.293 0.000 1.065 138 F CB 1.861 40.599 39.000 -0.436 0.000 1.184 138 F HN 0.731 nan 8.300 nan 0.000 0.499 139 S N 1.282 117.039 115.700 0.095 0.000 2.576 139 S HA 0.076 4.923 4.470 0.629 0.000 0.272 139 S C 0.967 175.596 174.600 0.048 0.000 1.352 139 S CA -0.457 57.756 58.200 0.022 0.000 1.021 139 S CB 0.629 63.831 63.200 0.003 0.000 0.887 139 S HN 0.680 nan 8.310 nan 0.000 0.542 140 E N 1.537 121.745 120.200 0.012 0.000 2.058 140 E HA -0.116 4.612 4.350 0.629 0.000 0.194 140 E C -0.752 175.813 176.600 -0.059 0.000 0.997 140 E CA 1.471 57.915 56.400 0.073 0.000 0.801 140 E CB -1.464 28.298 29.700 0.104 0.000 0.746 140 E HN 0.602 nan 8.360 nan 0.000 0.450 141 P HA -0.182 nan 4.420 nan 0.000 0.215 141 P C 1.169 178.366 177.300 -0.171 0.000 1.153 141 P CA 1.354 64.319 63.100 -0.225 0.000 0.853 141 P CB -0.083 31.491 31.700 -0.211 0.000 0.788 142 H N -0.614 118.309 119.070 -0.245 0.000 2.293 142 H HA -0.111 4.818 4.556 0.622 0.000 0.300 142 H C 1.917 177.075 175.328 -0.284 0.000 1.082 142 H CA 1.383 57.207 56.048 -0.372 0.000 1.308 142 H CB -0.281 29.265 29.762 -0.360 0.000 1.375 142 H HN -0.022 nan 8.280 nan 0.000 0.495 143 A N 1.241 124.167 122.820 0.177 0.000 1.883 143 A HA -0.234 4.463 4.320 0.629 0.000 0.217 143 A C 2.385 180.157 177.584 0.313 0.000 1.186 143 A CA 1.751 53.987 52.037 0.332 0.000 0.624 143 A CB -0.768 18.440 19.000 0.348 0.000 0.822 143 A HN 0.549 nan 8.150 nan 0.000 0.444 144 R N -1.544 119.022 120.500 0.111 0.000 2.105 144 R HA -0.182 4.535 4.340 0.629 0.000 0.239 144 R C 1.985 178.281 176.300 -0.007 0.000 1.135 144 R CA 1.954 57.952 56.100 -0.170 0.000 0.967 144 R CB -0.505 29.240 30.300 -0.926 0.000 0.861 144 R HN 0.511 nan 8.270 nan 0.000 0.442 145 F N 0.703 120.504 119.950 -0.248 0.000 2.102 145 F HA -0.235 4.689 4.527 0.661 0.000 0.298 145 F C 1.517 177.210 175.800 -0.178 0.000 1.105 145 F CA 1.435 59.242 58.000 -0.320 0.000 1.239 145 F CB -0.474 38.204 39.000 -0.537 0.000 0.991 145 F HN -0.021 nan 8.300 nan 0.000 0.474 146 Y N 0.745 120.988 120.300 -0.096 0.000 2.145 146 Y HA -0.098 4.824 4.550 0.619 0.000 0.286 146 Y C 2.732 178.594 175.900 -0.064 0.000 1.145 146 Y CA 0.726 58.735 58.100 -0.152 0.000 1.148 146 Y CB -1.729 36.790 38.460 0.098 0.000 0.981 146 Y HN 0.187 nan 8.280 nan 0.000 0.507 147 A N 0.199 123.205 122.820 0.310 0.000 1.940 147 A HA -0.151 4.546 4.320 0.629 0.000 0.219 147 A C 2.539 180.339 177.584 0.361 0.000 1.176 147 A CA 2.042 54.317 52.037 0.397 0.000 0.631 147 A CB -1.237 18.143 19.000 0.634 0.000 0.814 147 A HN 0.404 nan 8.150 nan 0.000 0.446 148 A N -0.572 122.416 122.820 0.280 0.000 1.883 148 A HA -0.271 4.426 4.320 0.629 0.000 0.217 148 A C 2.111 179.789 177.584 0.156 0.000 1.186 148 A CA 1.865 54.002 52.037 0.166 0.000 0.624 148 A CB -0.641 18.227 19.000 -0.220 0.000 0.822 148 A HN 0.672 nan 8.150 nan 0.000 0.444 149 Q N -0.782 118.918 119.800 -0.167 0.000 2.167 149 Q HA -0.097 4.620 4.340 0.629 0.000 0.202 149 Q C 1.936 177.890 176.000 -0.077 0.000 0.970 149 Q CA 1.191 56.748 55.803 -0.410 0.000 0.855 149 Q CB -0.231 27.870 28.738 -1.061 0.000 0.911 149 Q HN 0.616 nan 8.270 nan 0.000 0.438 150 I N -0.040 120.479 120.570 -0.085 0.000 2.252 150 I HA -0.186 4.361 4.170 0.629 0.000 0.245 150 I C 2.260 178.240 176.117 -0.227 0.000 1.102 150 I CA 0.954 62.098 61.300 -0.260 0.000 1.385 150 I CB -1.145 36.671 38.000 -0.306 0.000 1.064 150 I HN 0.053 nan 8.210 nan 0.000 0.414 151 V N 1.259 121.238 119.914 0.109 0.000 2.287 151 V HA -0.271 4.226 4.120 0.629 0.000 0.248 151 V C 2.647 178.893 176.094 0.253 0.000 1.053 151 V CA 1.670 64.146 62.300 0.294 0.000 1.027 151 V CB -0.563 31.390 31.823 0.217 0.000 0.646 151 V HN 0.324 nan 8.190 nan 0.000 0.447 152 L N -0.586 120.811 121.223 0.289 0.000 2.093 152 L HA -0.157 4.560 4.340 0.629 0.000 0.208 152 L C 2.607 179.636 176.870 0.265 0.000 1.085 152 L CA 1.881 56.943 54.840 0.371 0.000 0.755 152 L CB -1.024 41.441 42.059 0.676 0.000 0.904 152 L HN 0.356 nan 8.230 nan 0.000 0.435 153 T N -0.268 114.440 114.554 0.257 0.000 2.746 153 T HA -0.131 4.596 4.350 0.629 0.000 0.267 153 T C 1.693 176.390 174.700 -0.006 0.000 1.039 153 T CA 1.226 63.358 62.100 0.053 0.000 1.142 153 T CB -0.218 68.735 68.868 0.142 0.000 0.866 153 T HN 0.061 nan 8.240 nan 0.000 0.444 154 F N 1.519 121.329 119.950 -0.233 0.000 2.146 154 F HA 0.073 4.992 4.527 0.652 0.000 0.298 154 F C 2.473 177.993 175.800 -0.467 0.000 1.096 154 F CA 0.255 57.870 58.000 -0.641 0.000 1.275 154 F CB -1.055 37.314 39.000 -1.051 0.000 1.008 154 F HN 0.283 nan 8.300 nan 0.000 0.480 155 E N -0.523 119.762 120.200 0.143 0.000 2.070 155 E HA -0.321 4.407 4.350 0.629 0.000 0.197 155 E C 2.309 178.936 176.600 0.045 0.000 1.004 155 E CA 1.658 58.158 56.400 0.167 0.000 0.805 155 E CB -0.536 29.256 29.700 0.155 0.000 0.744 155 E HN 0.442 nan 8.360 nan 0.000 0.451 156 Y N 0.995 121.172 120.300 -0.204 0.000 2.114 156 Y HA -0.219 4.724 4.550 0.655 0.000 0.284 156 Y C 2.007 177.758 175.900 -0.249 0.000 1.143 156 Y CA 1.912 59.818 58.100 -0.322 0.000 1.135 156 Y CB -0.327 37.591 38.460 -0.904 0.000 0.980 156 Y HN 0.028 nan 8.280 nan 0.000 0.499 157 L N -0.804 120.292 121.223 -0.212 0.000 2.017 157 L HA -0.258 4.459 4.340 0.629 0.000 0.208 157 L C 2.545 179.303 176.870 -0.186 0.000 1.073 157 L CA 1.433 56.134 54.840 -0.232 0.000 0.745 157 L CB -0.853 41.199 42.059 -0.013 0.000 0.894 157 L HN 0.307 nan 8.230 nan 0.000 0.432 158 H N -0.366 118.595 119.070 -0.182 0.000 2.387 158 H HA -0.140 4.800 4.556 0.641 0.000 0.299 158 H C 2.609 177.829 175.328 -0.181 0.000 1.099 158 H CA 1.465 57.418 56.048 -0.157 0.000 1.315 158 H CB -0.609 29.127 29.762 -0.044 0.000 1.380 158 H HN 0.404 nan 8.280 nan 0.000 0.513 159 S N 0.397 116.050 115.700 -0.077 0.000 2.419 159 S HA -0.071 4.777 4.470 0.629 0.000 0.233 159 S C 1.810 176.246 174.600 -0.273 0.000 1.016 159 S CA 0.729 58.838 58.200 -0.151 0.000 0.974 159 S CB -0.541 62.570 63.200 -0.147 0.000 0.786 159 S HN 0.362 nan 8.310 nan 0.000 0.492 160 L N 1.329 122.284 121.223 -0.446 0.000 2.627 160 L HA 0.209 4.926 4.340 0.629 0.000 0.232 160 L C -0.099 176.488 176.870 -0.472 0.000 1.150 160 L CA 0.065 54.533 54.840 -0.620 0.000 0.917 160 L CB -0.645 40.711 42.059 -1.171 0.000 1.104 160 L HN 0.184 nan 8.230 nan 0.000 0.445 161 D N 0.175 120.399 120.400 -0.293 0.000 2.945 161 D HA -0.172 4.846 4.640 0.629 0.000 0.225 161 D C -0.050 176.129 176.300 -0.202 0.000 1.158 161 D CA 0.777 54.646 54.000 -0.218 0.000 0.805 161 D CB -1.369 39.311 40.800 -0.200 0.000 1.098 161 D HN 0.306 nan 8.370 nan 0.000 0.426 162 L N 0.787 121.896 121.223 -0.191 0.000 2.307 162 L HA 0.498 5.215 4.340 0.629 0.000 0.282 162 L C 0.906 177.774 176.870 -0.002 0.000 1.051 162 L CA -0.614 54.174 54.840 -0.087 0.000 0.804 162 L CB 1.361 43.379 42.059 -0.068 0.000 1.197 162 L HN -0.106 nan 8.230 nan 0.000 0.431 163 I N 1.751 122.313 120.570 -0.013 0.000 2.412 163 I HA 0.135 4.682 4.170 0.629 0.000 0.296 163 I C 0.062 176.190 176.117 0.017 0.000 0.987 163 I CA -0.560 60.722 61.300 -0.029 0.000 1.180 163 I CB 1.773 39.732 38.000 -0.069 0.000 1.340 163 I HN 0.624 nan 8.210 nan 0.000 0.455 164 Y N 5.873 126.070 120.300 -0.171 0.000 2.266 164 Y HA 0.115 5.064 4.550 0.664 0.000 0.294 164 Y C 1.391 177.224 175.900 -0.112 0.000 1.127 164 Y CA 0.827 58.796 58.100 -0.218 0.000 1.140 164 Y CB 0.282 38.595 38.460 -0.245 0.000 1.071 164 Y HN 0.564 nan 8.280 nan 0.000 0.525 165 R N 0.009 120.338 120.500 -0.286 0.000 3.963 165 R HA -0.206 4.511 4.340 0.629 0.000 0.394 165 R C -0.845 175.328 176.300 -0.212 0.000 1.131 165 R CA 1.032 57.014 56.100 -0.197 0.000 1.059 165 R CB -2.167 28.074 30.300 -0.099 0.000 1.614 165 R HN 0.409 nan 8.270 nan 0.000 0.546 166 D N 0.296 120.398 120.400 -0.496 0.000 3.216 166 D HA 0.140 5.158 4.640 0.629 0.000 0.348 166 D C -0.962 175.332 176.300 -0.010 0.000 1.407 166 D CA -0.439 53.435 54.000 -0.211 0.000 0.744 166 D CB 0.357 41.032 40.800 -0.209 0.000 1.264 166 D HN 0.058 nan 8.370 nan 0.000 0.543 167 L N 2.222 123.588 121.223 0.238 0.000 2.455 167 L HA 0.360 5.078 4.340 0.629 0.000 0.272 167 L C -0.136 176.640 176.870 -0.157 0.000 1.174 167 L CA 0.850 55.891 54.840 0.334 0.000 0.869 167 L CB -0.060 42.299 42.059 0.500 0.000 1.130 167 L HN 0.263 nan 8.230 nan 0.000 0.474 168 K N 2.612 122.907 120.400 -0.176 0.000 2.703 168 K HA 0.345 5.042 4.320 0.629 0.000 0.285 168 K C -2.847 173.712 176.600 -0.068 0.000 1.014 168 K CA -1.300 54.713 56.287 -0.456 0.000 0.858 168 K CB 0.443 32.586 32.500 -0.596 0.000 1.467 168 K HN 0.055 nan 8.250 nan 0.000 0.383 169 P HA -0.149 nan 4.420 nan 0.000 0.219 169 P C 0.277 177.688 177.300 0.186 0.000 1.146 169 P CA 1.284 64.480 63.100 0.161 0.000 0.808 169 P CB 0.153 32.001 31.700 0.246 0.000 0.779 170 E N -1.057 119.220 120.200 0.128 0.000 2.338 170 E HA -0.100 4.627 4.350 0.629 0.000 0.197 170 E C 0.927 177.568 176.600 0.069 0.000 1.007 170 E CA 0.789 57.212 56.400 0.038 0.000 0.849 170 E CB -0.582 29.028 29.700 -0.150 0.000 0.774 170 E HN 0.241 nan 8.360 nan 0.000 0.506 171 N N -0.306 118.444 118.700 0.084 0.000 2.214 171 N HA 0.159 5.276 4.740 0.629 0.000 0.214 171 N C -0.871 174.729 175.510 0.151 0.000 1.132 171 N CA 0.108 53.236 53.050 0.130 0.000 0.856 171 N CB 0.686 39.271 38.487 0.162 0.000 1.020 171 N HN 0.062 nan 8.380 nan 0.000 0.509 172 L N 1.272 122.571 121.223 0.126 0.000 2.345 172 L HA 0.479 5.196 4.340 0.629 0.000 0.274 172 L C -0.511 176.428 176.870 0.116 0.000 0.999 172 L CA -0.505 54.395 54.840 0.099 0.000 0.849 172 L CB 1.621 43.703 42.059 0.039 0.000 1.220 172 L HN -0.219 nan 8.230 nan 0.000 0.422 173 L N 4.031 125.340 121.223 0.143 0.000 2.357 173 L HA 0.473 5.191 4.340 0.629 0.000 0.273 173 L C -0.238 176.718 176.870 0.143 0.000 1.080 173 L CA -0.751 54.190 54.840 0.169 0.000 0.803 173 L CB 1.639 43.821 42.059 0.205 0.000 1.174 173 L HN 0.378 nan 8.230 nan 0.000 0.443 174 I N 1.946 122.614 120.570 0.162 0.000 2.312 174 I HA 0.183 4.730 4.170 0.629 0.000 0.290 174 I C -0.023 176.171 176.117 0.128 0.000 1.008 174 I CA -0.725 60.667 61.300 0.154 0.000 1.226 174 I CB 0.698 38.816 38.000 0.197 0.000 1.371 174 I HN 0.565 nan 8.210 nan 0.000 0.468 175 D N 4.914 125.395 120.400 0.135 0.000 2.478 175 D HA 0.117 5.135 4.640 0.629 0.000 0.269 175 D C 0.589 176.921 176.300 0.052 0.000 1.232 175 D CA -0.348 53.711 54.000 0.098 0.000 1.059 175 D CB 0.666 41.535 40.800 0.115 0.000 1.104 175 D HN 0.442 nan 8.370 nan 0.000 0.566 176 Q N -1.363 118.445 119.800 0.014 0.000 2.364 176 Q HA -0.091 4.627 4.340 0.629 0.000 0.207 176 Q C 1.396 177.360 176.000 -0.060 0.000 0.970 176 Q CA 0.966 56.736 55.803 -0.055 0.000 0.888 176 Q CB -0.023 28.630 28.738 -0.142 0.000 0.951 176 Q HN 0.513 nan 8.270 nan 0.000 0.469 177 Q N -1.078 118.737 119.800 0.025 0.000 2.360 177 Q HA 0.103 4.820 4.340 0.629 0.000 0.202 177 Q C 0.678 176.798 176.000 0.200 0.000 0.915 177 Q CA 0.402 56.266 55.803 0.101 0.000 0.943 177 Q CB 0.868 29.687 28.738 0.135 0.000 1.064 177 Q HN 0.516 nan 8.270 nan 0.000 0.511 178 G N 0.481 109.346 108.800 0.109 0.000 2.159 178 G HA2 -0.297 4.040 3.960 0.629 0.000 0.256 178 G HA3 -0.297 4.040 3.960 0.629 0.000 0.256 178 G C -0.268 174.785 174.900 0.254 0.000 0.977 178 G CA 0.024 45.164 45.100 0.067 0.000 0.652 178 G HN 0.292 nan 8.290 nan 0.000 0.531 179 Y N -0.322 120.119 120.300 0.235 0.000 2.374 179 Y HA 0.667 5.547 4.550 0.551 0.000 0.322 179 Y C 1.373 177.364 175.900 0.151 0.000 1.275 179 Y CA -0.964 57.273 58.100 0.227 0.000 1.307 179 Y CB 0.705 39.283 38.460 0.196 0.000 1.282 179 Y HN 0.122 nan 8.280 nan 0.000 0.509 180 I N 2.533 123.217 120.570 0.191 0.000 2.474 180 I HA 0.099 4.646 4.170 0.629 0.000 0.287 180 I C -0.417 175.839 176.117 0.231 0.000 1.048 180 I CA -0.221 61.145 61.300 0.110 0.000 1.383 180 I CB 0.472 38.445 38.000 -0.044 0.000 1.412 180 I HN 0.360 nan 8.210 nan 0.000 0.531 181 Q N 6.047 125.961 119.800 0.190 0.000 2.341 181 Q HA 0.376 5.094 4.340 0.629 0.000 0.268 181 Q C -0.966 175.147 176.000 0.188 0.000 1.013 181 Q CA -0.715 55.212 55.803 0.207 0.000 0.798 181 Q CB 2.475 31.320 28.738 0.179 0.000 1.253 181 Q HN 0.367 nan 8.270 nan 0.000 0.457 182 V N 2.511 122.549 119.914 0.207 0.000 2.530 182 V HA 0.298 4.796 4.120 0.629 0.000 0.282 182 V C 0.633 176.912 176.094 0.310 0.000 1.048 182 V CA 0.175 62.592 62.300 0.194 0.000 0.997 182 V CB 1.269 33.149 31.823 0.096 0.000 0.987 182 V HN 0.770 nan 8.190 nan 0.000 0.477 183 T N 1.916 116.661 114.554 0.320 0.000 2.718 183 T HA 0.366 5.094 4.350 0.629 0.000 0.267 183 T C -0.577 174.405 174.700 0.471 0.000 0.957 183 T CA -0.275 62.057 62.100 0.387 0.000 1.025 183 T CB 1.086 70.107 68.868 0.255 0.000 1.355 183 T HN 0.874 nan 8.240 nan 0.000 0.572 184 D N 0.681 121.317 120.400 0.393 0.000 3.026 184 D HA -0.128 4.889 4.640 0.629 0.000 0.248 184 D C -0.631 175.829 176.300 0.266 0.000 1.100 184 D CA 0.252 54.400 54.000 0.247 0.000 0.855 184 D CB -0.984 39.877 40.800 0.101 0.000 1.011 184 D HN 0.406 nan 8.370 nan 0.000 0.423 185 F N 0.202 120.249 119.950 0.161 0.000 2.676 185 F HA 0.195 5.082 4.527 0.600 0.000 0.300 185 F C 2.305 178.134 175.800 0.049 0.000 1.160 185 F CA 0.472 58.577 58.000 0.175 0.000 1.401 185 F CB 0.256 39.399 39.000 0.238 0.000 1.037 185 F HN 0.294 nan 8.300 nan 0.000 0.522 186 G N -0.727 108.071 108.800 -0.003 0.000 2.471 186 G HA2 -0.231 4.106 3.960 0.629 0.000 0.219 186 G HA3 -0.231 4.106 3.960 0.629 0.000 0.219 186 G C 1.104 175.891 174.900 -0.189 0.000 1.125 186 G CA 0.609 45.645 45.100 -0.108 0.000 0.775 186 G HN 0.288 nan 8.290 nan 0.000 0.548 187 F N 0.842 120.718 119.950 -0.123 0.000 2.661 187 F HA 0.582 5.486 4.527 0.630 0.000 0.306 187 F C 1.341 177.043 175.800 -0.164 0.000 1.094 187 F CA -1.455 56.379 58.000 -0.276 0.000 1.254 187 F CB -0.156 38.653 39.000 -0.317 0.000 1.040 187 F HN 0.122 nan 8.300 nan 0.000 0.562 188 A N 1.353 124.219 122.820 0.077 0.000 2.425 188 A HA 0.461 5.158 4.320 0.629 0.000 0.249 188 A C 0.264 177.980 177.584 0.220 0.000 1.084 188 A CA -0.002 52.108 52.037 0.121 0.000 0.781 188 A CB 0.296 19.442 19.000 0.243 0.000 1.019 188 A HN 0.289 nan 8.150 nan 0.000 0.490 189 K N 1.369 121.874 120.400 0.176 0.000 2.525 189 K HA 0.366 5.064 4.320 0.629 0.000 0.254 189 K C -0.863 175.801 176.600 0.107 0.000 0.934 189 K CA -0.589 55.809 56.287 0.185 0.000 0.802 189 K CB 1.585 34.175 32.500 0.150 0.000 1.295 189 K HN 0.762 nan 8.250 nan 0.000 0.433 190 R N 3.207 123.777 120.500 0.117 0.000 2.210 190 R HA 0.372 5.090 4.340 0.629 0.000 0.338 190 R C -1.483 174.812 176.300 -0.008 0.000 1.062 190 R CA -0.327 55.748 56.100 -0.043 0.000 0.902 190 R CB 1.012 31.137 30.300 -0.291 0.000 1.050 190 R HN 0.325 nan 8.270 nan 0.000 0.461 191 V N 5.109 124.986 119.914 -0.062 0.000 2.711 191 V HA 0.332 4.830 4.120 0.629 0.000 0.304 191 V C -1.382 174.651 176.094 -0.101 0.000 1.097 191 V CA -0.854 61.409 62.300 -0.062 0.000 0.906 191 V CB 2.057 33.831 31.823 -0.081 0.000 1.015 191 V HN 0.739 nan 8.190 nan 0.000 0.427 192 K N 5.015 125.368 120.400 -0.078 0.000 2.211 192 K HA 0.751 5.448 4.320 0.629 0.000 0.275 192 K C 0.510 177.054 176.600 -0.094 0.000 1.024 192 K CA 0.457 56.694 56.287 -0.084 0.000 0.887 192 K CB 1.540 34.007 32.500 -0.055 0.000 1.084 192 K HN 1.396 nan 8.250 nan 0.000 0.463 193 G N 2.522 111.252 108.800 -0.118 0.000 2.584 193 G HA2 -0.266 4.072 3.960 0.629 0.000 0.229 193 G HA3 -0.266 4.072 3.960 0.629 0.000 0.229 193 G C -0.777 173.971 174.900 -0.252 0.000 1.320 193 G CA -0.738 44.275 45.100 -0.145 0.000 0.891 193 G HN 0.594 nan 8.290 nan 0.000 0.573 194 R N -0.324 119.961 120.500 -0.357 0.000 2.500 194 R HA 0.700 5.417 4.340 0.629 0.000 0.277 194 R C 0.029 175.715 176.300 -1.023 0.000 1.026 194 R CA 0.123 55.818 56.100 -0.674 0.000 1.058 194 R CB 1.596 31.437 30.300 -0.765 0.000 1.078 194 R HN 0.691 nan 8.270 nan 0.000 0.509 195 T N 0.159 113.961 114.554 -1.253 0.000 2.838 195 T HA 0.567 5.294 4.350 0.629 0.000 0.292 195 T C -1.320 172.559 174.700 -1.368 0.000 1.113 195 T CA -0.624 60.778 62.100 -1.163 0.000 1.008 195 T CB 1.003 69.513 68.868 -0.596 0.000 1.259 195 T HN 0.460 nan 8.240 nan 0.000 0.520 199 C N 1.617 120.736 119.300 -0.302 0.000 3.285 199 C HA 1.045 5.882 4.460 0.629 0.000 0.325 199 C C 0.331 175.027 174.990 -0.490 0.000 1.304 199 C CA 0.367 59.007 59.018 -0.630 0.000 1.319 199 C CB 1.125 28.072 27.740 -1.322 0.000 1.640 199 C HN 1.703 nan 8.230 nan 0.000 0.477 200 G N 0.930 109.495 108.800 -0.391 0.000 2.247 200 G HA2 0.475 4.813 3.960 0.629 0.000 0.229 200 G HA3 0.475 4.813 3.960 0.629 0.000 0.229 200 G C -0.971 174.010 174.900 0.134 0.000 1.345 200 G CA 0.117 45.200 45.100 -0.028 0.000 1.100 200 G HN 1.373 nan 8.290 nan 0.000 0.473 201 T N 2.238 116.895 114.554 0.171 0.000 2.881 201 T HA 0.599 5.326 4.350 0.629 0.000 0.290 201 T C -1.748 173.125 174.700 0.289 0.000 1.000 201 T CA -0.700 61.530 62.100 0.216 0.000 0.978 201 T CB 2.646 71.629 68.868 0.192 0.000 0.997 201 T HN 0.234 nan 8.240 nan 0.000 0.443 202 P HA -0.155 nan 4.420 nan 0.000 0.216 202 P C 1.198 178.704 177.300 0.343 0.000 1.157 202 P CA 1.235 64.554 63.100 0.365 0.000 0.880 202 P CB 0.273 32.077 31.700 0.173 0.000 0.791 203 E N -2.318 118.080 120.200 0.330 0.000 2.209 203 E HA -0.176 4.552 4.350 0.629 0.000 0.196 203 E C 1.316 178.047 176.600 0.219 0.000 0.993 203 E CA 1.143 57.719 56.400 0.294 0.000 0.819 203 E CB -0.664 29.220 29.700 0.307 0.000 0.745 203 E HN 0.456 nan 8.360 nan 0.000 0.477 204 Y N -0.446 120.031 120.300 0.295 0.000 2.458 204 Y HA 0.232 5.162 4.550 0.634 0.000 0.256 204 Y C 0.192 176.277 175.900 0.308 0.000 1.159 204 Y CA -0.279 58.022 58.100 0.334 0.000 1.261 204 Y CB 0.305 38.922 38.460 0.262 0.000 1.119 204 Y HN -0.114 nan 8.280 nan 0.000 0.524 205 L N 1.069 122.451 121.223 0.264 0.000 2.462 205 L HA 0.248 4.966 4.340 0.629 0.000 0.272 205 L C 0.796 177.499 176.870 -0.279 0.000 1.166 205 L CA -0.610 54.224 54.840 -0.011 0.000 0.880 205 L CB 0.315 42.319 42.059 -0.092 0.000 1.142 205 L HN 0.098 nan 8.230 nan 0.000 0.473 206 A N 5.974 128.434 122.820 -0.600 0.000 2.466 206 A HA 0.253 4.950 4.320 0.629 0.000 0.238 206 A C -1.432 175.615 177.584 -0.895 0.000 1.074 206 A CA -1.012 50.265 52.037 -1.267 0.000 0.774 206 A CB -0.043 18.464 19.000 -0.822 0.000 1.015 206 A HN 0.620 nan 8.150 nan 0.000 0.498 207 P HA -0.212 nan 4.420 nan 0.000 0.216 207 P C 1.284 178.344 177.300 -0.401 0.000 1.150 207 P CA 1.699 64.450 63.100 -0.581 0.000 0.843 207 P CB 0.066 31.458 31.700 -0.512 0.000 0.787 208 E N 0.108 120.080 120.200 -0.381 0.000 2.204 208 E HA -0.129 4.599 4.350 0.629 0.000 0.194 208 E C 1.961 178.417 176.600 -0.240 0.000 0.989 208 E CA 1.055 57.312 56.400 -0.238 0.000 0.824 208 E CB -1.161 28.443 29.700 -0.159 0.000 0.756 208 E HN 0.285 nan 8.360 nan 0.000 0.477 209 I N 1.093 121.420 120.570 -0.405 0.000 2.202 209 I HA -0.214 4.334 4.170 0.629 0.000 0.242 209 I C 2.667 178.597 176.117 -0.313 0.000 1.091 209 I CA 0.951 61.996 61.300 -0.426 0.000 1.368 209 I CB -0.257 37.369 38.000 -0.623 0.000 1.058 209 I HN -0.014 nan 8.210 nan 0.000 0.410 210 I N 0.528 120.875 120.570 -0.373 0.000 2.335 210 I HA -0.266 4.281 4.170 0.629 0.000 0.251 210 I C 1.784 177.749 176.117 -0.253 0.000 1.129 210 I CA 1.415 62.478 61.300 -0.394 0.000 1.402 210 I CB -0.110 37.634 38.000 -0.426 0.000 1.069 210 I HN 0.208 nan 8.210 nan 0.000 0.424 211 L N -0.153 120.954 121.223 -0.194 0.000 2.653 211 L HA 0.159 4.877 4.340 0.629 0.000 0.232 211 L C 0.774 177.606 176.870 -0.063 0.000 1.169 211 L CA -0.091 54.678 54.840 -0.118 0.000 0.951 211 L CB -0.163 41.831 42.059 -0.108 0.000 1.181 211 L HN 0.123 nan 8.230 nan 0.000 0.460 212 S N 0.230 115.899 115.700 -0.052 0.000 3.587 212 S HA -0.228 4.620 4.470 0.629 0.000 0.337 212 S C 0.526 175.187 174.600 0.101 0.000 1.119 212 S CA 0.979 59.197 58.200 0.031 0.000 0.976 212 S CB -1.172 62.040 63.200 0.019 0.000 0.922 212 S HN 0.637 nan 8.310 nan 0.000 0.503 213 K N 1.185 121.633 120.400 0.081 0.000 2.098 213 K HA 0.543 5.240 4.320 0.629 0.000 0.257 213 K C 0.834 177.510 176.600 0.128 0.000 0.999 213 K CA 0.083 56.434 56.287 0.107 0.000 0.924 213 K CB 0.562 33.081 32.500 0.031 0.000 1.028 213 K HN 0.199 nan 8.250 nan 0.000 0.466 214 G N 1.853 110.672 108.800 0.031 0.000 2.398 214 G HA2 0.251 4.589 3.960 0.629 0.000 0.246 214 G HA3 0.251 4.589 3.960 0.629 0.000 0.246 214 G C -1.087 173.628 174.900 -0.309 0.000 1.289 214 G CA -0.176 44.606 45.100 -0.531 0.000 0.869 214 G HN 0.625 nan 8.290 nan 0.000 0.543 215 Y N 0.506 120.533 120.300 -0.455 0.000 2.669 215 Y HA 0.769 5.696 4.550 0.628 0.000 0.335 215 Y C -0.233 175.482 175.900 -0.308 0.000 1.116 215 Y CA -1.533 56.387 58.100 -0.301 0.000 1.081 215 Y CB 1.483 39.800 38.460 -0.238 0.000 1.297 215 Y HN 0.644 nan 8.280 nan 0.000 0.484 216 N N -0.869 117.827 118.700 -0.007 0.000 3.439 216 N HA 0.303 5.421 4.740 0.629 0.000 0.343 216 N C -0.377 175.104 175.510 -0.048 0.000 1.597 216 N CA -0.968 52.017 53.050 -0.108 0.000 0.733 216 N CB 0.679 39.081 38.487 -0.142 0.000 1.973 216 N HN 0.645 nan 8.380 nan 0.000 0.646 217 K N -0.590 119.699 120.400 -0.185 0.000 2.442 217 K HA 0.075 4.773 4.320 0.629 0.000 0.198 217 K C 1.467 177.948 176.600 -0.198 0.000 1.044 217 K CA 1.068 57.128 56.287 -0.378 0.000 0.948 217 K CB -0.409 31.590 32.500 -0.836 0.000 0.762 217 K HN 0.554 nan 8.250 nan 0.000 0.472 218 A N 1.226 124.064 122.820 0.031 0.000 2.070 218 A HA -0.127 4.570 4.320 0.629 0.000 0.220 218 A C 2.284 179.987 177.584 0.199 0.000 1.159 218 A CA 1.544 53.721 52.037 0.232 0.000 0.656 218 A CB -0.735 18.383 19.000 0.197 0.000 0.800 218 A HN 0.236 nan 8.150 nan 0.000 0.453 219 V N -2.151 117.795 119.914 0.053 0.000 2.490 219 V HA -0.202 4.296 4.120 0.629 0.000 0.250 219 V C 1.678 177.826 176.094 0.090 0.000 1.061 219 V CA 2.353 64.661 62.300 0.013 0.000 1.064 219 V CB -0.770 30.933 31.823 -0.200 0.000 0.670 219 V HN 0.385 nan 8.190 nan 0.000 0.461 220 D N -0.136 120.216 120.400 -0.081 0.000 2.144 220 D HA -0.119 4.899 4.640 0.629 0.000 0.200 220 D C 1.825 178.155 176.300 0.050 0.000 0.978 220 D CA 1.734 55.591 54.000 -0.238 0.000 0.833 220 D CB -0.306 39.897 40.800 -0.995 0.000 0.961 220 D HN 0.735 nan 8.370 nan 0.000 0.470 221 W N 0.488 121.973 121.300 0.309 0.000 2.388 221 W HA -0.083 4.955 4.660 0.630 0.000 0.294 221 W C 2.396 179.143 176.519 0.381 0.000 1.212 221 W CA -0.250 57.324 57.345 0.383 0.000 1.271 221 W CB -0.417 29.232 29.460 0.315 0.000 1.126 221 W HN 0.062 nan 8.180 nan 0.000 0.535 222 W N 1.495 123.021 121.300 0.376 0.000 2.338 222 W HA -0.242 4.794 4.660 0.627 0.000 0.304 222 W C 2.021 178.710 176.519 0.283 0.000 1.212 222 W CA 2.513 60.020 57.345 0.270 0.000 1.264 222 W CB -0.858 28.701 29.460 0.165 0.000 1.142 222 W HN -0.084 nan 8.180 nan 0.000 0.512 223 A N 0.994 124.174 122.820 0.600 0.000 1.933 223 A HA -0.212 4.486 4.320 0.629 0.000 0.218 223 A C 1.997 179.890 177.584 0.516 0.000 1.175 223 A CA 1.727 54.117 52.037 0.589 0.000 0.628 223 A CB -1.223 18.123 19.000 0.577 0.000 0.814 223 A HN 0.337 nan 8.150 nan 0.000 0.444 224 L N 0.339 121.875 121.223 0.522 0.000 2.013 224 L HA -0.129 4.589 4.340 0.629 0.000 0.212 224 L C 2.380 179.431 176.870 0.302 0.000 1.073 224 L CA 2.517 57.627 54.840 0.451 0.000 0.753 224 L CB -1.091 41.317 42.059 0.581 0.000 0.890 224 L HN 0.310 nan 8.230 nan 0.000 0.432 225 G N -1.140 107.778 108.800 0.197 0.000 2.446 225 G HA2 -0.229 4.109 3.960 0.629 0.000 0.217 225 G HA3 -0.229 4.109 3.960 0.629 0.000 0.217 225 G C 1.524 176.410 174.900 -0.024 0.000 1.168 225 G CA 1.226 46.335 45.100 0.015 0.000 0.771 225 G HN 0.369 nan 8.290 nan 0.000 0.551 226 V N 0.779 120.635 119.914 -0.098 0.000 2.287 226 V HA -0.171 4.327 4.120 0.629 0.000 0.248 226 V C 2.694 178.820 176.094 0.054 0.000 1.053 226 V CA 1.735 63.927 62.300 -0.180 0.000 1.027 226 V CB -0.627 30.901 31.823 -0.493 0.000 0.646 226 V HN 0.349 nan 8.190 nan 0.000 0.447 227 L N -0.116 121.309 121.223 0.336 0.000 2.012 227 L HA -0.157 4.561 4.340 0.629 0.000 0.210 227 L C 2.208 179.236 176.870 0.262 0.000 1.073 227 L CA 1.933 57.031 54.840 0.429 0.000 0.748 227 L CB -0.450 41.870 42.059 0.434 0.000 0.891 227 L HN 0.216 nan 8.230 nan 0.000 0.431 228 I N -1.841 118.846 120.570 0.194 0.000 2.179 228 I HA -0.348 4.200 4.170 0.629 0.000 0.242 228 I C 2.374 178.502 176.117 0.018 0.000 1.088 228 I CA 1.654 63.002 61.300 0.080 0.000 1.357 228 I CB -0.543 37.418 38.000 -0.065 0.000 1.051 228 I HN 0.337 nan 8.210 nan 0.000 0.409 229 Y N 1.686 121.959 120.300 -0.044 0.000 2.097 229 Y HA -0.345 4.581 4.550 0.627 0.000 0.282 229 Y C 2.630 178.560 175.900 0.049 0.000 1.152 229 Y CA 2.246 60.381 58.100 0.058 0.000 1.136 229 Y CB -0.389 38.094 38.460 0.038 0.000 0.975 229 Y HN 0.164 nan 8.280 nan 0.000 0.498 230 E N -0.415 119.973 120.200 0.314 0.000 2.058 230 E HA -0.260 4.467 4.350 0.629 0.000 0.194 230 E C 2.239 178.832 176.600 -0.011 0.000 0.997 230 E CA 1.740 58.245 56.400 0.174 0.000 0.801 230 E CB -0.240 29.590 29.700 0.217 0.000 0.746 230 E HN 0.550 nan 8.360 nan 0.000 0.450 231 M N -0.150 119.458 119.600 0.013 0.000 2.108 231 M HA -0.176 4.681 4.480 0.629 0.000 0.261 231 M C 2.374 178.601 176.300 -0.123 0.000 1.066 231 M CA 1.669 56.920 55.300 -0.081 0.000 1.107 231 M CB -0.127 32.595 32.600 0.202 0.000 1.356 231 M HN 0.210 nan 8.290 nan 0.000 0.406 232 A N -0.499 122.268 122.820 -0.088 0.000 1.975 232 A HA 0.231 4.929 4.320 0.629 0.000 0.215 232 A C 2.227 179.838 177.584 0.045 0.000 1.170 232 A CA 1.269 53.230 52.037 -0.125 0.000 0.656 232 A CB -0.498 18.218 19.000 -0.473 0.000 0.821 232 A HN 0.460 nan 8.150 nan 0.000 0.449 233 A N -1.917 120.902 122.820 -0.002 0.000 1.984 233 A HA 0.399 5.096 4.320 0.629 0.000 0.214 233 A C 2.040 179.389 177.584 -0.392 0.000 1.173 233 A CA 1.479 53.380 52.037 -0.225 0.000 0.673 233 A CB -0.681 17.788 19.000 -0.884 0.000 0.830 233 A HN 1.765 nan 8.150 nan 0.000 0.453 234 G N -2.477 106.132 108.800 -0.318 0.000 2.199 234 G HA2 -0.272 4.065 3.960 0.629 0.000 0.254 234 G HA3 -0.272 4.065 3.960 0.629 0.000 0.254 234 G C 0.112 174.931 174.900 -0.134 0.000 0.982 234 G CA 0.790 45.743 45.100 -0.245 0.000 0.632 234 G HN 1.531 nan 8.290 nan 0.000 0.529 235 Y N -1.673 118.637 120.300 0.017 0.000 2.588 235 Y HA 0.819 5.747 4.550 0.631 0.000 0.343 235 Y C -2.887 173.135 175.900 0.203 0.000 1.065 235 Y CA -3.318 54.782 58.100 -0.000 0.000 1.038 235 Y CB 0.566 38.943 38.460 -0.138 0.000 1.297 235 Y HN 0.056 nan 8.280 nan 0.000 0.467 236 P HA 0.209 nan 4.420 nan 0.000 0.274 236 P C -2.177 175.128 177.300 0.008 0.000 1.246 236 P CA -1.800 61.416 63.100 0.194 0.000 0.795 236 P CB 0.920 32.702 31.700 0.136 0.000 1.006 237 P HA -0.032 nan 4.420 nan 0.000 0.221 237 P C -0.370 176.254 177.300 -1.126 0.000 1.150 237 P CA 1.474 63.577 63.100 -1.661 0.000 0.800 237 P CB 0.046 30.462 31.700 -2.140 0.000 0.787 238 F N 1.069 120.924 119.950 -0.158 0.000 2.577 238 F HA 0.423 5.327 4.527 0.628 0.000 0.344 238 F C -0.096 175.738 175.800 0.057 0.000 1.145 238 F CA -1.401 56.543 58.000 -0.093 0.000 0.996 238 F CB 0.800 39.769 39.000 -0.051 0.000 1.248 238 F HN -0.209 nan 8.300 nan 0.000 0.447 239 F N 0.941 120.932 119.950 0.068 0.000 2.599 239 F HA 1.027 5.931 4.527 0.629 0.000 0.311 239 F C -0.779 175.027 175.800 0.009 0.000 1.076 239 F CA -1.418 56.607 58.000 0.043 0.000 0.937 239 F CB 1.547 40.570 39.000 0.037 0.000 1.282 239 F HN 0.622 nan 8.300 nan 0.000 0.460 240 A N 1.828 124.772 122.820 0.207 0.000 2.493 240 A HA 0.478 5.176 4.320 0.629 0.000 0.300 240 A C -0.560 177.097 177.584 0.121 0.000 1.152 240 A CA -0.503 51.589 52.037 0.092 0.000 0.643 240 A CB 0.562 19.543 19.000 -0.032 0.000 1.316 240 A HN 0.684 nan 8.150 nan 0.000 0.469 241 D N 0.084 120.522 120.400 0.062 0.000 2.234 241 D HA 0.081 5.098 4.640 0.629 0.000 0.205 241 D C -0.120 176.190 176.300 0.018 0.000 0.962 241 D CA 1.322 55.351 54.000 0.049 0.000 0.855 241 D CB 0.328 41.148 40.800 0.033 0.000 0.951 241 D HN 0.348 nan 8.370 nan 0.000 0.500 242 Q N -0.650 119.139 119.800 -0.017 0.000 2.375 242 Q HA 0.270 4.988 4.340 0.629 0.000 0.271 242 Q C -1.913 174.003 176.000 -0.139 0.000 1.074 242 Q CA -1.942 53.829 55.803 -0.053 0.000 0.808 242 Q CB 2.081 30.793 28.738 -0.044 0.000 1.327 242 Q HN -0.166 nan 8.270 nan 0.000 0.441 243 P HA -0.189 nan 4.420 nan 0.000 0.216 243 P C 1.358 178.170 177.300 -0.813 0.000 1.154 243 P CA 0.974 63.774 63.100 -0.500 0.000 0.865 243 P CB 0.246 31.745 31.700 -0.335 0.000 0.789 244 I N -0.339 120.008 120.570 -0.372 0.000 2.226 244 I HA -0.260 4.288 4.170 0.629 0.000 0.245 244 I C 2.046 178.072 176.117 -0.153 0.000 1.100 244 I CA 1.725 62.919 61.300 -0.176 0.000 1.374 244 I CB -0.942 37.047 38.000 -0.018 0.000 1.057 244 I HN -0.049 nan 8.210 nan 0.000 0.413 245 Q N -0.006 119.706 119.800 -0.146 0.000 2.124 245 Q HA -0.162 4.555 4.340 0.629 0.000 0.202 245 Q C 2.321 178.252 176.000 -0.114 0.000 0.977 245 Q CA 1.963 57.705 55.803 -0.101 0.000 0.850 245 Q CB -0.224 28.466 28.738 -0.079 0.000 0.901 245 Q HN 0.555 nan 8.270 nan 0.000 0.429 246 I N -0.356 120.102 120.570 -0.187 0.000 2.252 246 I HA -0.273 4.274 4.170 0.629 0.000 0.245 246 I C 1.698 177.771 176.117 -0.073 0.000 1.102 246 I CA 1.050 62.272 61.300 -0.129 0.000 1.385 246 I CB -0.260 37.643 38.000 -0.162 0.000 1.064 246 I HN 0.187 nan 8.210 nan 0.000 0.414 247 Y N 1.235 121.502 120.300 -0.055 0.000 2.242 247 Y HA -0.176 4.750 4.550 0.628 0.000 0.291 247 Y C 2.499 178.323 175.900 -0.127 0.000 1.137 247 Y CA 0.643 58.681 58.100 -0.104 0.000 1.181 247 Y CB -1.077 37.336 38.460 -0.079 0.000 0.989 247 Y HN 0.243 nan 8.280 nan 0.000 0.527 248 E N 0.357 120.583 120.200 0.044 0.000 2.085 248 E HA -0.214 4.513 4.350 0.629 0.000 0.194 248 E C 2.040 178.606 176.600 -0.056 0.000 0.994 248 E CA 1.518 57.910 56.400 -0.013 0.000 0.801 248 E CB -0.177 29.512 29.700 -0.019 0.000 0.743 248 E HN 0.460 nan 8.360 nan 0.000 0.453 249 K N 0.453 120.813 120.400 -0.067 0.000 2.057 249 K HA -0.091 4.607 4.320 0.629 0.000 0.206 249 K C 2.173 178.622 176.600 -0.252 0.000 1.050 249 K CA 0.967 57.214 56.287 -0.066 0.000 0.935 249 K CB -0.097 32.425 32.500 0.037 0.000 0.715 249 K HN 0.121 nan 8.250 nan 0.000 0.439 250 I N 1.117 121.398 120.570 -0.481 0.000 2.226 250 I HA -0.237 4.311 4.170 0.629 0.000 0.245 250 I C 2.217 178.104 176.117 -0.383 0.000 1.100 250 I CA 1.155 61.965 61.300 -0.817 0.000 1.374 250 I CB -0.274 37.406 38.000 -0.533 0.000 1.057 250 I HN 0.035 nan 8.210 nan 0.000 0.413 251 V N -2.120 117.659 119.914 -0.226 0.000 3.306 251 V HA -0.032 4.465 4.120 0.629 0.000 0.264 251 V C 2.334 178.377 176.094 -0.085 0.000 1.149 251 V CA 1.134 63.343 62.300 -0.151 0.000 1.143 251 V CB -0.534 31.215 31.823 -0.124 0.000 0.767 251 V HN 0.474 nan 8.190 nan 0.000 0.476 252 S N 0.897 116.553 115.700 -0.073 0.000 2.474 252 S HA 0.150 4.998 4.470 0.629 0.000 0.235 252 S C 1.924 176.524 174.600 -0.001 0.000 0.997 252 S CA 1.222 59.403 58.200 -0.031 0.000 0.949 252 S CB -0.563 62.623 63.200 -0.024 0.000 0.766 252 S HN 1.906 nan 8.310 nan 0.000 0.517 253 G N 0.534 109.346 108.800 0.021 0.000 2.159 253 G HA2 -0.241 4.096 3.960 0.629 0.000 0.256 253 G HA3 -0.241 4.096 3.960 0.629 0.000 0.256 253 G C -0.124 174.822 174.900 0.078 0.000 0.977 253 G CA 0.370 45.508 45.100 0.063 0.000 0.652 253 G HN 0.626 nan 8.290 nan 0.000 0.531 254 K N -0.135 120.314 120.400 0.081 0.000 2.270 254 K HA 0.703 5.400 4.320 0.629 0.000 0.255 254 K C -0.650 175.996 176.600 0.076 0.000 0.936 254 K CA -0.778 55.538 56.287 0.050 0.000 0.809 254 K CB 3.009 35.516 32.500 0.011 0.000 1.131 254 K HN 0.075 nan 8.250 nan 0.000 0.427 255 V N 3.038 122.898 119.914 -0.090 0.000 2.841 255 V HA 0.459 4.957 4.120 0.629 0.000 0.310 255 V C -0.750 175.033 176.094 -0.518 0.000 1.090 255 V CA -1.093 61.001 62.300 -0.343 0.000 0.930 255 V CB 2.067 33.586 31.823 -0.507 0.000 1.014 255 V HN 0.686 nan 8.190 nan 0.000 0.425 256 R N 2.823 123.011 120.500 -0.521 0.000 2.514 256 R HA 0.636 5.354 4.340 0.629 0.000 0.301 256 R C -1.518 174.492 176.300 -0.483 0.000 0.962 256 R CA -0.391 55.445 56.100 -0.441 0.000 0.882 256 R CB 1.824 31.995 30.300 -0.215 0.000 1.143 256 R HN 0.515 nan 8.270 nan 0.000 0.452 257 F N 2.188 122.069 119.950 -0.114 0.000 2.422 257 F HA 0.422 5.326 4.527 0.628 0.000 0.333 257 F C -1.478 173.974 175.800 -0.579 0.000 1.095 257 F CA -2.644 55.111 58.000 -0.408 0.000 1.038 257 F CB 0.388 39.206 39.000 -0.302 0.000 1.156 257 F HN 0.243 nan 8.300 nan 0.000 0.483 258 P HA 0.050 nan 4.420 nan 0.000 0.267 258 P C 0.481 177.478 177.300 -0.506 0.000 1.201 258 P CA 0.219 62.873 63.100 -0.743 0.000 0.775 258 P CB 0.551 31.491 31.700 -1.266 0.000 0.854 259 S N 1.172 116.685 115.700 -0.312 0.000 2.387 259 S HA -0.240 4.608 4.470 0.629 0.000 0.230 259 S C 1.521 176.099 174.600 -0.036 0.000 1.035 259 S CA 1.962 60.088 58.200 -0.123 0.000 1.014 259 S CB -1.136 62.030 63.200 -0.056 0.000 0.836 259 S HN 0.751 nan 8.310 nan 0.000 0.466 260 H N -0.195 118.906 119.070 0.051 0.000 2.555 260 H HA 0.281 5.214 4.556 0.629 0.000 0.269 260 H C -0.037 175.416 175.328 0.210 0.000 0.988 260 H CA -0.531 55.580 56.048 0.105 0.000 1.178 260 H CB -0.781 29.035 29.762 0.090 0.000 1.373 260 H HN 0.190 nan 8.280 nan 0.000 0.588 261 F N 2.929 122.897 119.950 0.031 0.000 2.543 261 F HA 0.138 5.044 4.527 0.632 0.000 0.375 261 F C 1.128 176.912 175.800 -0.027 0.000 1.075 261 F CA -0.696 57.303 58.000 -0.002 0.000 1.225 261 F CB 0.235 39.134 39.000 -0.168 0.000 1.099 261 F HN 0.301 nan 8.300 nan 0.000 0.561 262 S N 1.355 117.129 115.700 0.124 0.000 2.572 262 S HA 0.012 4.859 4.470 0.629 0.000 0.267 262 S C 1.465 176.074 174.600 0.014 0.000 1.361 262 S CA -0.091 58.152 58.200 0.072 0.000 1.009 262 S CB 0.855 64.113 63.200 0.097 0.000 0.888 262 S HN 0.738 nan 8.310 nan 0.000 0.553 263 S N 0.888 116.599 115.700 0.018 0.000 2.368 263 S HA -0.149 4.699 4.470 0.629 0.000 0.224 263 S C 1.247 175.834 174.600 -0.022 0.000 1.029 263 S CA 1.410 59.604 58.200 -0.011 0.000 0.988 263 S CB -0.939 62.265 63.200 0.007 0.000 0.838 263 S HN 0.764 nan 8.310 nan 0.000 0.462 264 D N 1.339 121.762 120.400 0.039 0.000 2.104 264 D HA -0.070 4.948 4.640 0.629 0.000 0.194 264 D C 1.952 178.259 176.300 0.012 0.000 0.994 264 D CA 1.237 55.306 54.000 0.116 0.000 0.830 264 D CB -0.615 40.325 40.800 0.232 0.000 0.959 264 D HN 0.419 nan 8.370 nan 0.000 0.452 265 L N 1.471 122.580 121.223 -0.190 0.000 2.017 265 L HA -0.155 4.563 4.340 0.629 0.000 0.208 265 L C 1.857 178.355 176.870 -0.619 0.000 1.073 265 L CA 1.850 56.242 54.840 -0.746 0.000 0.745 265 L CB -0.456 41.118 42.059 -0.809 0.000 0.894 265 L HN -0.132 nan 8.230 nan 0.000 0.432 266 K N -0.631 119.461 120.400 -0.512 0.000 2.152 266 K HA -0.225 4.473 4.320 0.629 0.000 0.206 266 K C 1.798 178.088 176.600 -0.517 0.000 1.048 266 K CA 1.640 57.437 56.287 -0.817 0.000 0.933 266 K CB -0.269 31.784 32.500 -0.745 0.000 0.721 266 K HN 0.522 nan 8.250 nan 0.000 0.447 267 D N 0.933 121.178 120.400 -0.258 0.000 2.120 267 D HA -0.095 4.922 4.640 0.629 0.000 0.202 267 D C 1.863 178.016 176.300 -0.245 0.000 0.972 267 D CA 0.437 54.364 54.000 -0.122 0.000 0.837 267 D CB 0.107 40.950 40.800 0.072 0.000 0.989 267 D HN 0.007 nan 8.370 nan 0.000 0.469 268 L N 0.321 121.327 121.223 -0.362 0.000 2.013 268 L HA -0.203 4.514 4.340 0.629 0.000 0.212 268 L C 2.228 178.836 176.870 -0.438 0.000 1.073 268 L CA 1.343 55.793 54.840 -0.649 0.000 0.753 268 L CB -0.308 41.388 42.059 -0.605 0.000 0.890 268 L HN 0.272 nan 8.230 nan 0.000 0.432 269 L N -1.013 119.985 121.223 -0.375 0.000 2.109 269 L HA -0.186 4.531 4.340 0.629 0.000 0.207 269 L C 2.697 179.520 176.870 -0.077 0.000 1.086 269 L CA 0.894 55.621 54.840 -0.189 0.000 0.760 269 L CB -0.454 41.563 42.059 -0.069 0.000 0.910 269 L HN 0.227 nan 8.230 nan 0.000 0.437 270 R N -0.055 120.398 120.500 -0.078 0.000 2.148 270 R HA -0.080 4.637 4.340 0.629 0.000 0.227 270 R C 1.814 178.041 176.300 -0.122 0.000 1.103 270 R CA 0.884 56.987 56.100 0.005 0.000 0.983 270 R CB -0.137 30.189 30.300 0.044 0.000 0.874 270 R HN 0.427 nan 8.270 nan 0.000 0.451 271 N N 0.143 118.648 118.700 -0.324 0.000 2.446 271 N HA -0.025 5.092 4.740 0.629 0.000 0.179 271 N C 1.536 176.886 175.510 -0.266 0.000 1.054 271 N CA 0.705 53.444 53.050 -0.518 0.000 0.905 271 N CB 0.338 37.943 38.487 -1.471 0.000 0.973 271 N HN 0.227 nan 8.380 nan 0.000 0.448 272 L N 0.177 121.306 121.223 -0.155 0.000 2.200 272 L HA 0.145 4.862 4.340 0.629 0.000 0.200 272 L C 1.005 177.856 176.870 -0.030 0.000 1.072 272 L CA 0.437 55.287 54.840 0.017 0.000 0.787 272 L CB -0.023 42.058 42.059 0.037 0.000 0.957 272 L HN -0.029 nan 8.230 nan 0.000 0.459 273 L N 1.348 122.427 121.223 -0.240 0.000 2.873 273 L HA 0.103 4.820 4.340 0.629 0.000 0.236 273 L C -0.022 176.822 176.870 -0.044 0.000 1.375 273 L CA -0.219 54.234 54.840 -0.645 0.000 1.239 273 L CB -0.436 41.258 42.059 -0.610 0.000 1.603 273 L HN 0.175 nan 8.230 nan 0.000 0.430 274 Q N -0.088 119.871 119.800 0.266 0.000 2.368 274 Q HA 0.181 4.899 4.340 0.629 0.000 0.256 274 Q C 0.573 176.836 176.000 0.438 0.000 0.980 274 Q CA -0.124 55.857 55.803 0.297 0.000 0.887 274 Q CB 1.753 30.597 28.738 0.178 0.000 1.221 274 Q HN 0.175 nan 8.270 nan 0.000 0.458 275 V N 2.728 122.861 119.914 0.364 0.000 2.392 275 V HA -0.141 4.356 4.120 0.629 0.000 0.249 275 V C 0.658 176.811 176.094 0.098 0.000 1.059 275 V CA 1.778 64.184 62.300 0.177 0.000 1.051 275 V CB -0.313 31.569 31.823 0.098 0.000 0.658 275 V HN 0.796 nan 8.190 nan 0.000 0.455 276 D N 0.727 121.194 120.400 0.113 0.000 2.344 276 D HA 0.057 5.074 4.640 0.629 0.000 0.253 276 D C 0.959 177.318 176.300 0.099 0.000 1.255 276 D CA -0.147 53.903 54.000 0.083 0.000 0.894 276 D CB 1.204 42.050 40.800 0.078 0.000 1.067 276 D HN -0.055 nan 8.370 nan 0.000 0.492 277 L N 3.515 124.784 121.223 0.077 0.000 2.127 277 L HA -0.170 4.548 4.340 0.629 0.000 0.211 277 L C 2.586 179.507 176.870 0.086 0.000 1.089 277 L CA 1.540 56.431 54.840 0.085 0.000 0.757 277 L CB -1.817 40.274 42.059 0.053 0.000 0.899 277 L HN 0.555 nan 8.230 nan 0.000 0.434 278 T N -3.947 110.649 114.554 0.070 0.000 3.007 278 T HA -0.141 4.586 4.350 0.629 0.000 0.270 278 T C 1.674 176.427 174.700 0.088 0.000 1.107 278 T CA 0.915 63.055 62.100 0.065 0.000 1.118 278 T CB -0.041 68.857 68.868 0.050 0.000 0.889 278 T HN 0.329 nan 8.240 nan 0.000 0.506 279 K N -0.054 120.411 120.400 0.109 0.000 2.367 279 K HA 0.241 4.938 4.320 0.629 0.000 0.195 279 K C 1.055 177.771 176.600 0.192 0.000 1.060 279 K CA -0.405 55.965 56.287 0.138 0.000 1.022 279 K CB 0.511 33.076 32.500 0.109 0.000 0.894 279 K HN 0.216 nan 8.250 nan 0.000 0.540 280 R N 1.589 122.204 120.500 0.193 0.000 2.449 280 R HA 0.034 4.752 4.340 0.629 0.000 0.296 280 R C -0.644 175.839 176.300 0.306 0.000 1.047 280 R CA -0.306 55.940 56.100 0.242 0.000 1.018 280 R CB 0.199 30.660 30.300 0.269 0.000 0.962 280 R HN -0.219 nan 8.270 nan 0.000 0.428 281 F N 2.836 122.800 119.950 0.023 0.000 2.595 281 F HA 0.120 5.022 4.527 0.626 0.000 0.359 281 F C 1.806 177.475 175.800 -0.218 0.000 1.147 281 F CA 1.374 59.325 58.000 -0.081 0.000 1.341 281 F CB 0.798 39.747 39.000 -0.085 0.000 1.104 281 F HN 0.885 nan 8.300 nan 0.000 0.603 282 G N 2.311 110.887 108.800 -0.373 0.000 2.299 282 G HA2 -0.393 3.945 3.960 0.629 0.000 0.237 282 G HA3 -0.393 3.945 3.960 0.629 0.000 0.237 282 G C 1.193 175.931 174.900 -0.270 0.000 1.027 282 G CA 0.545 45.129 45.100 -0.860 0.000 0.619 282 G HN 0.623 nan 8.290 nan 0.000 0.513 283 N N 0.086 118.763 118.700 -0.040 0.000 2.356 283 N HA 0.297 5.414 4.740 0.629 0.000 0.178 283 N C 1.328 176.845 175.510 0.011 0.000 1.075 283 N CA 0.169 53.255 53.050 0.059 0.000 0.889 283 N CB -0.022 38.539 38.487 0.123 0.000 0.999 283 N HN 0.562 nan 8.380 nan 0.000 0.464 284 L N 0.422 121.627 121.223 -0.029 0.000 2.505 284 L HA 0.155 4.873 4.340 0.629 0.000 0.226 284 L C 1.918 178.759 176.870 -0.048 0.000 1.211 284 L CA -0.440 54.384 54.840 -0.027 0.000 0.828 284 L CB 0.133 42.170 42.059 -0.037 0.000 1.331 284 L HN 0.018 nan 8.230 nan 0.000 0.513 285 K N 0.906 121.283 120.400 -0.039 0.000 2.113 285 K HA -0.193 4.504 4.320 0.629 0.000 0.208 285 K C 1.252 177.814 176.600 -0.064 0.000 1.047 285 K CA 2.307 58.569 56.287 -0.041 0.000 0.928 285 K CB -0.160 32.322 32.500 -0.029 0.000 0.716 285 K HN 0.626 nan 8.250 nan 0.000 0.446 286 N N -0.351 118.290 118.700 -0.099 0.000 2.398 286 N HA 0.071 5.188 4.740 0.629 0.000 0.188 286 N C 0.956 176.371 175.510 -0.159 0.000 1.122 286 N CA 0.327 53.303 53.050 -0.125 0.000 0.866 286 N CB 0.532 38.930 38.487 -0.148 0.000 0.970 286 N HN 0.326 nan 8.380 nan 0.000 0.462 287 G N 1.049 109.755 108.800 -0.156 0.000 2.622 287 G HA2 -0.404 3.933 3.960 0.629 0.000 0.307 287 G HA3 -0.404 3.933 3.960 0.629 0.000 0.307 287 G C 0.823 175.546 174.900 -0.295 0.000 1.226 287 G CA 0.360 45.362 45.100 -0.163 0.000 0.997 287 G HN 0.214 nan 8.290 nan 0.000 0.551 288 V N 1.788 121.544 119.914 -0.263 0.000 2.970 288 V HA -0.026 4.472 4.120 0.629 0.000 0.260 288 V C 2.469 178.333 176.094 -0.383 0.000 1.100 288 V CA 2.481 64.544 62.300 -0.394 0.000 1.122 288 V CB -0.595 31.107 31.823 -0.201 0.000 0.721 288 V HN 0.609 nan 8.190 nan 0.000 0.483 289 N N 0.646 119.166 118.700 -0.299 0.000 2.309 289 N HA -0.132 4.986 4.740 0.629 0.000 0.182 289 N C 1.416 176.763 175.510 -0.271 0.000 1.018 289 N CA 1.512 54.400 53.050 -0.270 0.000 0.876 289 N CB -0.346 38.027 38.487 -0.191 0.000 0.972 289 N HN 0.511 nan 8.380 nan 0.000 0.434 290 D N 0.811 120.979 120.400 -0.387 0.000 2.182 290 D HA -0.085 4.933 4.640 0.629 0.000 0.201 290 D C 1.994 178.014 176.300 -0.467 0.000 0.986 290 D CA 0.604 54.241 54.000 -0.604 0.000 0.847 290 D CB -0.001 40.117 40.800 -1.136 0.000 0.942 290 D HN 0.352 nan 8.370 nan 0.000 0.467 291 I N 0.499 120.875 120.570 -0.324 0.000 2.296 291 I HA -0.146 4.401 4.170 0.629 0.000 0.242 291 I C 2.268 178.436 176.117 0.085 0.000 1.087 291 I CA 0.644 61.941 61.300 -0.005 0.000 1.393 291 I CB -0.036 37.873 38.000 -0.152 0.000 1.093 291 I HN -0.159 nan 8.210 nan 0.000 0.421 292 K N 0.797 121.065 120.400 -0.220 0.000 2.211 292 K HA -0.127 4.570 4.320 0.629 0.000 0.204 292 K C 1.086 177.792 176.600 0.177 0.000 1.047 292 K CA 1.083 57.195 56.287 -0.291 0.000 0.935 292 K CB -0.227 31.775 32.500 -0.829 0.000 0.728 292 K HN 0.313 nan 8.250 nan 0.000 0.452 293 N N 0.099 118.878 118.700 0.132 0.000 2.270 293 N HA -0.054 5.064 4.740 0.629 0.000 0.198 293 N C 0.142 175.823 175.510 0.286 0.000 1.117 293 N CA 0.145 53.306 53.050 0.186 0.000 0.845 293 N CB 0.051 38.576 38.487 0.064 0.000 0.980 293 N HN 0.268 nan 8.380 nan 0.000 0.486 294 H N 1.145 120.412 119.070 0.328 0.000 2.679 294 H HA 0.045 4.978 4.556 0.629 0.000 0.369 294 H C 0.594 176.131 175.328 0.348 0.000 1.178 294 H CA 0.385 56.658 56.048 0.375 0.000 1.419 294 H CB 1.338 31.410 29.762 0.516 0.000 1.458 294 H HN -0.217 nan 8.280 nan 0.000 0.605 295 K N 2.779 123.034 120.400 -0.241 0.000 2.057 295 K HA -0.163 4.535 4.320 0.629 0.000 0.207 295 K C 1.881 178.533 176.600 0.086 0.000 1.049 295 K CA 1.283 57.504 56.287 -0.110 0.000 0.931 295 K CB -0.511 31.839 32.500 -0.250 0.000 0.714 295 K HN 0.602 nan 8.250 nan 0.000 0.440 296 W N 0.066 121.394 121.300 0.046 0.000 2.331 296 W HA -0.164 4.869 4.660 0.621 0.000 0.291 296 W C 0.755 177.182 176.519 -0.153 0.000 1.214 296 W CA 1.419 58.739 57.345 -0.041 0.000 1.228 296 W CB -0.123 29.290 29.460 -0.077 0.000 1.135 296 W HN 0.000 nan 8.180 nan 0.000 0.537 297 F N -0.332 119.765 119.950 0.246 0.000 2.693 297 F HA 0.283 5.185 4.527 0.625 0.000 0.303 297 F C 2.074 177.868 175.800 -0.009 0.000 1.097 297 F CA 0.406 58.445 58.000 0.066 0.000 1.330 297 F CB -1.011 38.216 39.000 0.378 0.000 1.067 297 F HN -0.089 nan 8.300 nan 0.000 0.565 298 A N 0.216 123.108 122.820 0.120 0.000 1.917 298 A HA -0.259 4.438 4.320 0.629 0.000 0.219 298 A C 2.345 179.924 177.584 -0.008 0.000 1.182 298 A CA 2.517 54.594 52.037 0.067 0.000 0.633 298 A CB -1.279 17.734 19.000 0.021 0.000 0.819 298 A HN 0.398 nan 8.150 nan 0.000 0.448 299 T N -3.100 111.399 114.554 -0.092 0.000 3.035 299 T HA 0.039 4.766 4.350 0.629 0.000 0.268 299 T C 0.827 175.429 174.700 -0.164 0.000 1.109 299 T CA 1.059 63.082 62.100 -0.129 0.000 1.119 299 T CB -0.724 68.038 68.868 -0.177 0.000 0.900 299 T HN 0.261 nan 8.240 nan 0.000 0.503 300 T N 3.556 117.980 114.554 -0.217 0.000 2.834 300 T HA 0.167 4.894 4.350 0.629 0.000 0.298 300 T C -0.315 174.128 174.700 -0.427 0.000 0.966 300 T CA -0.279 61.575 62.100 -0.410 0.000 1.141 300 T CB 0.685 69.138 68.868 -0.691 0.000 0.905 300 T HN 0.214 nan 8.240 nan 0.000 0.535 301 D N 2.595 122.820 120.400 -0.293 0.000 2.479 301 D HA 0.132 5.150 4.640 0.629 0.000 0.218 301 D C 0.357 176.604 176.300 -0.088 0.000 1.131 301 D CA -0.713 53.209 54.000 -0.129 0.000 0.916 301 D CB 0.254 41.028 40.800 -0.044 0.000 1.022 301 D HN 0.612 nan 8.370 nan 0.000 0.515 302 W N 2.823 124.149 121.300 0.043 0.000 2.350 302 W HA -0.103 4.924 4.660 0.611 0.000 0.289 302 W C 2.090 178.657 176.519 0.080 0.000 1.215 302 W CA 0.195 57.570 57.345 0.049 0.000 1.236 302 W CB -0.174 29.293 29.460 0.011 0.000 1.130 302 W HN 0.438 nan 8.180 nan 0.000 0.541 303 I N -0.220 120.503 120.570 0.255 0.000 2.353 303 I HA -0.209 4.339 4.170 0.629 0.000 0.248 303 I C 2.554 178.781 176.117 0.184 0.000 1.119 303 I CA 1.235 62.641 61.300 0.178 0.000 1.417 303 I CB -0.811 37.247 38.000 0.096 0.000 1.078 303 I HN -0.051 nan 8.210 nan 0.000 0.421 304 A N 0.981 123.880 122.820 0.132 0.000 1.968 304 A HA -0.105 4.592 4.320 0.629 0.000 0.217 304 A C 2.258 179.935 177.584 0.155 0.000 1.169 304 A CA 1.032 53.133 52.037 0.106 0.000 0.638 304 A CB -0.454 18.584 19.000 0.063 0.000 0.812 304 A HN 0.254 nan 8.150 nan 0.000 0.446 305 I N -1.292 119.387 120.570 0.182 0.000 2.142 305 I HA -0.244 4.303 4.170 0.629 0.000 0.240 305 I C 2.408 178.762 176.117 0.395 0.000 1.078 305 I CA 1.744 63.203 61.300 0.265 0.000 1.343 305 I CB -1.508 36.568 38.000 0.128 0.000 1.046 305 I HN 0.590 nan 8.210 nan 0.000 0.405 306 Y N 2.008 122.455 120.300 0.244 0.000 2.207 306 Y HA -0.268 4.667 4.550 0.642 0.000 0.287 306 Y C 2.568 178.408 175.900 -0.100 0.000 1.156 306 Y CA 1.841 59.997 58.100 0.094 0.000 1.182 306 Y CB -0.321 38.110 38.460 -0.048 0.000 0.979 306 Y HN 0.273 nan 8.280 nan 0.000 0.521 307 Q N 0.057 119.820 119.800 -0.062 0.000 2.451 307 Q HA 0.032 4.749 4.340 0.629 0.000 0.206 307 Q C 0.077 175.938 176.000 -0.230 0.000 0.947 307 Q CA 0.484 56.177 55.803 -0.183 0.000 0.937 307 Q CB 0.153 28.884 28.738 -0.011 0.000 1.025 307 Q HN 0.425 nan 8.270 nan 0.000 0.511 308 R N -0.481 119.902 120.500 -0.195 0.000 3.531 308 R HA -0.213 4.504 4.340 0.629 0.000 0.280 308 R C 0.253 176.491 176.300 -0.103 0.000 1.130 308 R CA 0.721 56.578 56.100 -0.405 0.000 0.757 308 R CB -1.478 28.339 30.300 -0.804 0.000 1.218 308 R HN 0.157 nan 8.270 nan 0.000 0.454 309 K N 0.068 120.492 120.400 0.039 0.000 2.367 309 K HA 0.134 4.832 4.320 0.629 0.000 0.194 309 K C 0.443 177.105 176.600 0.103 0.000 1.027 309 K CA 0.192 56.508 56.287 0.049 0.000 1.075 309 K CB 0.811 33.321 32.500 0.017 0.000 0.845 309 K HN -0.032 nan 8.250 nan 0.000 0.529 310 V N 3.396 123.439 119.914 0.214 0.000 2.686 310 V HA -0.024 4.473 4.120 0.629 0.000 0.295 310 V C 0.194 176.368 176.094 0.134 0.000 1.055 310 V CA -0.436 61.965 62.300 0.168 0.000 1.050 310 V CB 0.891 32.851 31.823 0.229 0.000 0.984 310 V HN 0.314 nan 8.190 nan 0.000 0.482 311 E N 3.775 123.937 120.200 -0.063 0.000 2.259 311 E HA 0.611 5.338 4.350 0.629 0.000 0.281 311 E C -0.071 176.259 176.600 -0.451 0.000 1.027 311 E CA -0.484 55.822 56.400 -0.158 0.000 0.838 311 E CB 1.167 30.773 29.700 -0.156 0.000 1.066 311 E HN 0.776 nan 8.360 nan 0.000 0.401 312 A N 4.494 126.997 122.820 -0.527 0.000 2.407 312 A HA 0.271 4.968 4.320 0.629 0.000 0.248 312 A C -1.433 175.644 177.584 -0.845 0.000 1.082 312 A CA -1.262 50.154 52.037 -1.034 0.000 0.785 312 A CB -0.045 18.578 19.000 -0.627 0.000 1.020 312 A HN 0.761 nan 8.150 nan 0.000 0.489 313 P HA 0.080 nan 4.420 nan 0.000 0.233 313 P C -0.318 176.689 177.300 -0.489 0.000 1.167 313 P CA 0.923 63.548 63.100 -0.792 0.000 0.770 313 P CB 0.003 31.024 31.700 -1.133 0.000 0.837 314 F N -0.179 119.412 119.950 -0.598 0.000 2.622 314 F HA 0.516 5.415 4.527 0.620 0.000 0.318 314 F C -1.949 173.708 175.800 -0.239 0.000 1.135 314 F CA -1.405 56.382 58.000 -0.355 0.000 1.015 314 F CB 1.089 39.904 39.000 -0.308 0.000 1.275 314 F HN -0.390 nan 8.300 nan 0.000 0.457 315 I N 7.341 127.378 120.570 -0.888 0.000 2.410 315 I HA 0.398 4.945 4.170 0.629 0.000 0.286 315 I C -2.228 173.293 176.117 -0.994 0.000 1.009 315 I CA -2.089 58.746 61.300 -0.775 0.000 1.111 315 I CB 2.021 39.803 38.000 -0.363 0.000 1.262 315 I HN 0.464 nan 8.210 nan 0.000 0.443 316 P HA 0.016 nan 4.420 nan 0.000 0.265 316 P C -0.953 176.263 177.300 -0.139 0.000 1.187 316 P CA -0.176 62.646 63.100 -0.462 0.000 0.766 316 P CB 0.333 31.936 31.700 -0.162 0.000 0.820 317 K N 2.514 122.912 120.400 -0.004 0.000 2.472 317 K HA 0.082 4.780 4.320 0.629 0.000 0.280 317 K C -0.157 176.522 176.600 0.132 0.000 1.028 317 K CA 0.406 56.734 56.287 0.068 0.000 1.045 317 K CB -0.156 32.394 32.500 0.084 0.000 0.902 317 K HN 0.410 nan 8.250 nan 0.000 0.478 318 F N 2.965 122.907 119.950 -0.014 0.000 2.411 318 F HA 0.210 5.113 4.527 0.627 0.000 0.352 318 F C 0.015 175.826 175.800 0.019 0.000 1.123 318 F CA -0.554 57.448 58.000 0.003 0.000 1.044 318 F CB 0.846 39.838 39.000 -0.014 0.000 1.135 318 F HN 0.366 nan 8.300 nan 0.000 0.461 319 K N 4.595 124.689 120.400 -0.510 0.000 2.758 319 K HA 0.542 5.240 4.320 0.629 0.000 0.208 319 K C -0.266 175.993 176.600 -0.570 0.000 1.091 319 K CA -0.059 56.000 56.287 -0.379 0.000 1.059 319 K CB 0.947 33.351 32.500 -0.160 0.000 0.801 319 K HN 0.881 nan 8.250 nan 0.000 0.470 320 G N 1.488 109.525 108.800 -1.272 0.000 2.515 320 G HA2 -0.132 4.205 3.960 0.629 0.000 0.686 320 G HA3 -0.132 4.205 3.960 0.629 0.000 0.686 320 G C -2.508 172.002 174.900 -0.650 0.000 1.274 320 G CA -0.968 43.653 45.100 -0.798 0.000 0.874 320 G HN -0.064 nan 8.290 nan 0.000 0.631 321 P HA 0.080 nan 4.420 nan 0.000 0.221 321 P C 1.388 178.618 177.300 -0.118 0.000 1.150 321 P CA 1.905 65.073 63.100 0.113 0.000 0.800 321 P CB 0.177 32.013 31.700 0.228 0.000 0.787 322 G N -0.564 107.975 108.800 -0.435 0.000 3.575 322 G HA2 0.056 4.394 3.960 0.629 0.000 0.273 322 G HA3 0.056 4.394 3.960 0.629 0.000 0.273 322 G C -0.357 174.418 174.900 -0.209 0.000 1.053 322 G CA -0.062 44.628 45.100 -0.682 0.000 0.803 322 G HN 0.174 nan 8.290 nan 0.000 0.528 323 D N 0.436 120.787 120.400 -0.082 0.000 2.382 323 D HA 0.319 5.337 4.640 0.629 0.000 0.245 323 D C 1.484 177.891 176.300 0.178 0.000 1.120 323 D CA 0.365 54.362 54.000 -0.005 0.000 0.890 323 D CB 1.205 41.950 40.800 -0.091 0.000 1.201 323 D HN 0.039 nan 8.370 nan 0.000 0.433 324 T N -1.012 113.654 114.554 0.188 0.000 3.182 324 T HA 0.068 4.795 4.350 0.629 0.000 0.277 324 T C 1.517 176.424 174.700 0.344 0.000 1.013 324 T CA 0.158 62.469 62.100 0.352 0.000 0.900 324 T CB -0.310 68.691 68.868 0.223 0.000 1.098 324 T HN 0.277 nan 8.240 nan 0.000 0.543 325 S N 1.921 117.744 115.700 0.205 0.000 2.469 325 S HA -0.101 4.747 4.470 0.629 0.000 0.238 325 S C 1.533 176.197 174.600 0.107 0.000 0.998 325 S CA 0.558 58.838 58.200 0.133 0.000 0.957 325 S CB -0.616 62.631 63.200 0.079 0.000 0.764 325 S HN 0.474 nan 8.310 nan 0.000 0.514 326 N N 0.354 119.110 118.700 0.094 0.000 2.336 326 N HA 0.281 5.399 4.740 0.629 0.000 0.189 326 N C -0.908 174.364 175.510 -0.396 0.000 1.113 326 N CA 0.259 53.213 53.050 -0.160 0.000 0.858 326 N CB 0.039 38.384 38.487 -0.237 0.000 0.970 326 N HN 0.434 nan 8.380 nan 0.000 0.471 327 F N 0.498 120.522 119.950 0.123 0.000 2.522 327 F HA 0.320 5.218 4.527 0.618 0.000 0.324 327 F C 0.735 176.607 175.800 0.121 0.000 1.077 327 F CA -1.178 56.913 58.000 0.151 0.000 0.944 327 F CB 1.145 40.269 39.000 0.206 0.000 1.175 327 F HN -0.266 nan 8.300 nan 0.000 0.468 328 D N 0.833 121.405 120.400 0.287 0.000 2.371 328 D HA 0.117 5.134 4.640 0.629 0.000 0.242 328 D C -0.634 175.698 176.300 0.055 0.000 1.218 328 D CA 0.051 54.094 54.000 0.072 0.000 0.945 328 D CB 0.608 41.343 40.800 -0.109 0.000 1.137 328 D HN 0.362 nan 8.370 nan 0.000 0.464 329 D N -0.054 120.286 120.400 -0.099 0.000 2.225 329 D HA 0.294 5.312 4.640 0.629 0.000 0.249 329 D C -0.425 175.677 176.300 -0.330 0.000 1.052 329 D CA 0.070 54.033 54.000 -0.061 0.000 0.909 329 D CB 0.709 41.496 40.800 -0.021 0.000 1.186 329 D HN 0.236 nan 8.370 nan 0.000 0.431 330 Y N -0.391 119.934 120.300 0.042 0.000 2.545 330 Y HA 0.150 5.077 4.550 0.628 0.000 0.348 330 Y C 0.581 176.494 175.900 0.022 0.000 1.002 330 Y CA -1.174 56.943 58.100 0.028 0.000 1.039 330 Y CB 1.376 39.848 38.460 0.021 0.000 1.271 330 Y HN 0.263 nan 8.280 nan 0.000 0.467 331 E N 2.448 122.747 120.200 0.165 0.000 2.366 331 E HA 0.052 4.780 4.350 0.629 0.000 0.266 331 E C -0.824 175.837 176.600 0.100 0.000 1.015 331 E CA -0.467 55.993 56.400 0.101 0.000 0.906 331 E CB 0.616 30.358 29.700 0.071 0.000 0.979 331 E HN 0.415 nan 8.360 nan 0.000 0.443 332 E N 3.422 123.666 120.200 0.074 0.000 2.343 332 E HA 0.157 4.884 4.350 0.629 0.000 0.269 332 E C -0.577 176.049 176.600 0.043 0.000 1.047 332 E CA -0.073 56.361 56.400 0.057 0.000 0.874 332 E CB 1.424 31.154 29.700 0.050 0.000 1.033 332 E HN 0.637 nan 8.360 nan 0.000 0.409 333 E N 1.330 121.550 120.200 0.034 0.000 2.331 333 E HA 0.145 4.873 4.350 0.629 0.000 0.275 333 E C -0.902 175.714 176.600 0.026 0.000 0.895 333 E CA -0.748 55.668 56.400 0.027 0.000 0.753 333 E CB 1.179 30.892 29.700 0.021 0.000 1.216 333 E HN 0.454 nan 8.360 nan 0.000 0.434 334 E N 4.096 124.312 120.200 0.027 0.000 2.467 334 E HA -0.021 4.706 4.350 0.629 0.000 0.264 334 E C -0.195 176.425 176.600 0.033 0.000 1.020 334 E CA -0.117 56.302 56.400 0.031 0.000 0.945 334 E CB 0.473 30.190 29.700 0.029 0.000 0.942 334 E HN 0.304 nan 8.360 nan 0.000 0.449 335 I N 3.004 123.602 120.570 0.046 0.000 2.291 335 I HA 0.179 4.727 4.170 0.629 0.000 0.290 335 I C 0.363 176.517 176.117 0.061 0.000 1.050 335 I CA -0.364 60.972 61.300 0.060 0.000 1.245 335 I CB 0.384 38.443 38.000 0.099 0.000 1.405 335 I HN 0.529 nan 8.210 nan 0.000 0.478 336 R N 5.481 126.007 120.500 0.045 0.000 2.265 336 R HA 0.618 5.336 4.340 0.629 0.000 0.319 336 R C -0.650 175.679 176.300 0.048 0.000 1.006 336 R CA -0.388 55.736 56.100 0.041 0.000 0.880 336 R CB 1.679 31.994 30.300 0.026 0.000 1.077 336 R HN 0.319 nan 8.270 nan 0.000 0.454 340 N N 3.300 122.014 118.700 0.023 0.000 2.361 340 N HA 0.310 5.427 4.740 0.629 0.000 0.302 340 N C -1.015 174.509 175.510 0.023 0.000 1.074 340 N CA -0.355 52.708 53.050 0.022 0.000 0.850 340 N CB 2.463 40.961 38.487 0.018 0.000 1.228 340 N HN 0.284 nan 8.380 nan 0.000 0.491 341 E N 1.720 121.935 120.200 0.026 0.000 2.324 341 E HA 0.027 4.754 4.350 0.629 0.000 0.271 341 E C -0.703 175.914 176.600 0.028 0.000 1.028 341 E CA -0.191 56.226 56.400 0.029 0.000 0.890 341 E CB 0.479 30.200 29.700 0.035 0.000 1.004 341 E HN 0.141 nan 8.360 nan 0.000 0.431 342 K N 3.052 123.468 120.400 0.026 0.000 2.185 342 K HA 0.231 4.928 4.320 0.629 0.000 0.269 342 K C -0.152 176.490 176.600 0.069 0.000 0.987 342 K CA -0.615 55.692 56.287 0.033 0.000 0.865 342 K CB 1.260 33.769 32.500 0.014 0.000 1.090 342 K HN 0.740 nan 8.250 nan 0.000 0.450 343 C N 1.937 121.287 119.300 0.083 0.000 4.365 343 C HA -0.133 4.705 4.460 0.629 0.000 0.299 343 C C 1.938 177.024 174.990 0.161 0.000 1.409 343 C CA 0.590 59.689 59.018 0.134 0.000 2.007 343 C CB -2.415 25.498 27.740 0.287 0.000 1.264 343 C HN 1.071 nan 8.230 nan 0.000 0.777 344 G N 0.962 109.817 108.800 0.092 0.000 2.446 344 G HA2 -0.226 4.112 3.960 0.629 0.000 0.217 344 G HA3 -0.226 4.112 3.960 0.629 0.000 0.217 344 G C 1.558 176.495 174.900 0.061 0.000 1.168 344 G CA 1.286 46.437 45.100 0.086 0.000 0.771 344 G HN 0.679 nan 8.290 nan 0.000 0.551 345 K N 0.651 121.058 120.400 0.011 0.000 2.057 345 K HA -0.048 4.649 4.320 0.629 0.000 0.206 345 K C 2.345 178.887 176.600 -0.097 0.000 1.050 345 K CA 1.337 57.606 56.287 -0.029 0.000 0.935 345 K CB -0.380 32.096 32.500 -0.040 0.000 0.715 345 K HN 0.294 nan 8.250 nan 0.000 0.439 346 E N 0.189 120.275 120.200 -0.190 0.000 2.118 346 E HA -0.135 4.592 4.350 0.629 0.000 0.195 346 E C 1.024 177.255 176.600 -0.615 0.000 0.992 346 E CA 1.269 57.382 56.400 -0.479 0.000 0.804 346 E CB -0.150 29.109 29.700 -0.735 0.000 0.741 346 E HN 0.262 nan 8.360 nan 0.000 0.458 347 F N -0.792 119.150 119.950 -0.014 0.000 2.668 347 F HA 0.296 5.200 4.527 0.629 0.000 0.301 347 F C 1.827 177.664 175.800 0.062 0.000 1.106 347 F CA -0.260 57.748 58.000 0.015 0.000 1.289 347 F CB 0.157 39.119 39.000 -0.064 0.000 1.006 347 F HN -0.125 nan 8.300 nan 0.000 0.535 348 S N 1.190 116.968 115.700 0.130 0.000 2.380 348 S HA -0.286 4.562 4.470 0.629 0.000 0.229 348 S C 2.176 176.847 174.600 0.118 0.000 1.043 348 S CA 2.370 60.633 58.200 0.104 0.000 1.038 348 S CB -0.220 63.003 63.200 0.039 0.000 0.872 348 S HN 0.698 nan 8.310 nan 0.000 0.456 349 E N -0.914 119.350 120.200 0.105 0.000 2.427 349 E HA 0.010 4.738 4.350 0.629 0.000 0.196 349 E C 0.846 177.515 176.600 0.114 0.000 1.028 349 E CA -0.148 56.295 56.400 0.072 0.000 0.864 349 E CB -0.298 29.406 29.700 0.006 0.000 0.813 349 E HN 0.548 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.992 119.950 0.070 0.000 2.286 350 F HA 0.000 4.904 4.527 0.629 0.000 0.279 350 F CA 0.000 58.041 58.000 0.068 0.000 1.383 350 F CB 0.000 39.062 39.000 0.103 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574