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 1m32_1_A DATA FIRST_RESID 5 DATA SEQUENCE YLLLTPGPLT TSRTVKEAXL FDSCTWDDDY NIGVVEQIRQ QLTALATASE DATA SEQUENCE GYTSVLLQGS GSYAVEAVLG SALGPQDKVL IVSNGAYGAR XVEXAGLXGI DATA SEQUENCE AHHAYDCGEV ARPDVQAIDA ILNADPTISH IAXVHSETTT GXLNPIDEVG DATA SEQUENCE ALAHRYGKTY IVDAXSSFGG IPXDIAALHI DYLISSANKC IQGVPGFAFV DATA SEQUENCE IAREQKLAAC KGHSRSLSLD LYAQWRCXED NHGKWRFTSP THTVLAFAQA DATA SEQUENCE LKELAKEGGV AARHQRYQQN QRSLVAGXRA LGFNTLLDDE LHSPIITAFY DATA SEQUENCE SPEDPQYRFS EFYRRLKEQG FVIYPGKVSQ SDCFRIGNIG EVYAADITAL DATA SEQUENCE LTAIRTAXYW T 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.809 175.900 -0.151 0.000 1.272 5 Y CA 0.000 57.996 58.100 -0.172 0.000 1.940 5 Y CB 0.000 38.396 38.460 -0.107 0.000 1.050 6 L N 4.277 125.477 121.223 -0.038 0.000 2.264 6 L HA 0.535 4.875 4.340 0.001 0.000 0.289 6 L C -1.320 175.583 176.870 0.055 0.000 1.044 6 L CA -0.599 54.236 54.840 -0.008 0.000 0.807 6 L CB 0.740 42.776 42.059 -0.038 0.000 1.192 6 L HN 0.487 nan 8.230 nan 0.000 0.425 7 L N 6.965 128.227 121.223 0.065 0.000 2.334 7 L HA 0.214 4.555 4.340 0.001 0.000 0.286 7 L C -0.119 176.777 176.870 0.043 0.000 1.108 7 L CA 0.104 54.980 54.840 0.061 0.000 0.875 7 L CB 0.469 42.563 42.059 0.058 0.000 1.246 7 L HN 0.488 nan 8.230 nan 0.000 0.439 8 L N 3.375 124.638 121.223 0.068 0.000 2.727 8 L HA 0.189 4.530 4.340 0.001 0.000 0.237 8 L C 1.016 177.882 176.870 -0.007 0.000 1.370 8 L CA 0.143 55.010 54.840 0.045 0.000 1.248 8 L CB -1.521 40.595 42.059 0.095 0.000 1.556 8 L HN 0.606 nan 8.230 nan 0.000 0.420 9 T N -2.830 111.661 114.554 -0.106 0.000 2.938 9 T HA 0.564 4.914 4.350 0.001 0.000 0.285 9 T C -1.958 172.531 174.700 -0.351 0.000 1.028 9 T CA -1.576 60.307 62.100 -0.362 0.000 1.005 9 T CB 2.199 70.831 68.868 -0.393 0.000 1.157 9 T HN 0.094 nan 8.240 nan 0.000 0.550 10 P HA 0.307 nan 4.420 nan 0.000 0.257 10 P C 0.577 177.754 177.300 -0.206 0.000 1.325 10 P CA 0.206 63.133 63.100 -0.289 0.000 0.850 10 P CB -0.499 31.047 31.700 -0.256 0.000 1.324 11 G N 0.990 109.674 108.800 -0.193 0.000 2.911 11 G HA2 -0.075 3.885 3.960 0.001 0.000 0.686 11 G HA3 -0.075 3.885 3.960 0.001 0.000 0.686 11 G C -3.235 171.628 174.900 -0.062 0.000 1.136 11 G CA -1.126 43.918 45.100 -0.094 0.000 0.764 11 G HN -0.083 nan 8.290 nan 0.000 0.626 12 P HA 0.336 nan 4.420 nan 0.000 0.264 12 P C 0.820 178.124 177.300 0.006 0.000 1.183 12 P CA -0.069 63.040 63.100 0.014 0.000 0.763 12 P CB 0.466 32.193 31.700 0.043 0.000 0.807 13 L N 0.111 121.343 121.223 0.015 0.000 2.242 13 L HA 0.654 4.995 4.340 0.001 0.000 0.261 13 L C -0.459 176.438 176.870 0.044 0.000 1.052 13 L CA -0.801 54.047 54.840 0.013 0.000 0.972 13 L CB 0.561 42.614 42.059 -0.011 0.000 1.562 13 L HN -0.016 nan 8.230 nan 0.000 0.509 14 T N 1.795 116.377 114.554 0.047 0.000 2.738 14 T HA 0.319 4.670 4.350 0.001 0.000 0.294 14 T C 0.416 175.159 174.700 0.072 0.000 0.914 14 T CA -0.140 61.997 62.100 0.061 0.000 1.052 14 T CB -0.038 68.867 68.868 0.063 0.000 0.897 14 T HN 0.780 nan 8.240 nan 0.000 0.522 15 T N 1.028 115.627 114.554 0.074 0.000 2.874 15 T HA 0.505 4.855 4.350 0.001 0.000 0.281 15 T C 0.766 175.515 174.700 0.082 0.000 0.994 15 T CA -1.080 61.071 62.100 0.084 0.000 1.015 15 T CB 0.885 69.805 68.868 0.088 0.000 1.028 15 T HN 0.509 nan 8.240 nan 0.000 0.523 16 S N 0.451 116.204 115.700 0.087 0.000 2.593 16 S HA 0.224 4.695 4.470 0.001 0.000 0.269 16 S C 1.187 175.825 174.600 0.062 0.000 1.334 16 S CA -0.727 57.520 58.200 0.078 0.000 1.015 16 S CB 0.942 64.190 63.200 0.079 0.000 0.912 16 S HN 0.829 nan 8.310 nan 0.000 0.541 17 R N 1.016 121.545 120.500 0.047 0.000 2.115 17 R HA -0.057 4.283 4.340 0.001 0.000 0.230 17 R C 2.225 178.553 176.300 0.047 0.000 1.111 17 R CA 2.308 58.431 56.100 0.038 0.000 0.976 17 R CB -1.543 28.770 30.300 0.022 0.000 0.870 17 R HN 0.942 nan 8.270 nan 0.000 0.445 18 T N -2.600 111.984 114.554 0.049 0.000 2.904 18 T HA -0.030 4.320 4.350 0.001 0.000 0.267 18 T C 1.904 176.650 174.700 0.077 0.000 1.059 18 T CA 1.062 63.197 62.100 0.058 0.000 1.137 18 T CB -0.491 68.405 68.868 0.048 0.000 0.879 18 T HN -0.006 nan 8.240 nan 0.000 0.467 19 V N 1.739 121.700 119.914 0.078 0.000 2.427 19 V HA -0.127 3.993 4.120 0.001 0.000 0.248 19 V C 2.687 178.849 176.094 0.112 0.000 1.051 19 V CA 1.682 64.040 62.300 0.096 0.000 1.048 19 V CB -0.480 31.400 31.823 0.096 0.000 0.666 19 V HN 0.504 nan 8.190 nan 0.000 0.456 20 K N -0.110 120.346 120.400 0.093 0.000 2.057 20 K HA -0.158 4.163 4.320 0.001 0.000 0.206 20 K C 2.061 178.713 176.600 0.086 0.000 1.050 20 K CA 1.554 57.893 56.287 0.087 0.000 0.935 20 K CB -0.217 32.319 32.500 0.060 0.000 0.715 20 K HN 0.533 nan 8.250 nan 0.000 0.439 21 E N 1.025 121.271 120.200 0.076 0.000 2.209 21 E HA -0.134 4.216 4.350 0.001 0.000 0.196 21 E C 0.829 177.511 176.600 0.135 0.000 0.993 21 E CA 0.497 56.939 56.400 0.069 0.000 0.819 21 E CB -0.120 29.619 29.700 0.066 0.000 0.745 21 E HN 0.301 nan 8.360 nan 0.000 0.477 25 F N -0.879 119.147 119.950 0.128 0.000 2.619 25 F HA 0.505 5.032 4.527 0.000 0.000 0.308 25 F C -0.162 175.635 175.800 -0.005 0.000 1.097 25 F CA -0.778 57.254 58.000 0.054 0.000 0.953 25 F CB 1.891 40.900 39.000 0.015 0.000 1.287 25 F HN -0.126 nan 8.300 nan 0.000 0.446 26 D N 1.646 122.151 120.400 0.175 0.000 2.303 26 D HA 0.412 5.053 4.640 0.001 0.000 0.236 26 D C -0.813 175.455 176.300 -0.052 0.000 1.068 26 D CA -0.064 53.954 54.000 0.030 0.000 0.830 26 D CB 1.971 42.829 40.800 0.097 0.000 1.109 26 D HN 0.336 nan 8.370 nan 0.000 0.496 27 S N 0.906 116.474 115.700 -0.219 0.000 2.608 27 S HA 0.329 4.799 4.470 0.001 0.000 0.291 27 S C -0.189 174.266 174.600 -0.242 0.000 1.146 27 S CA -0.752 57.307 58.200 -0.235 0.000 1.043 27 S CB 1.927 64.872 63.200 -0.426 0.000 1.037 27 S HN 0.566 nan 8.310 nan 0.000 0.520 28 C N 3.326 122.546 119.300 -0.134 0.000 2.285 28 C HA 0.438 4.898 4.460 0.001 0.000 0.335 28 C C 2.058 177.013 174.990 -0.058 0.000 1.267 28 C CA -0.254 58.733 59.018 -0.052 0.000 1.762 28 C CB -0.828 26.952 27.740 0.067 0.000 2.365 28 C HN 1.073 nan 8.230 nan 0.000 0.527 29 T N 1.316 115.825 114.554 -0.076 0.000 2.977 29 T HA -0.182 4.169 4.350 0.001 0.000 0.271 29 T C 1.260 176.097 174.700 0.227 0.000 1.105 29 T CA 1.204 63.314 62.100 0.017 0.000 1.116 29 T CB -0.235 68.634 68.868 0.002 0.000 0.878 29 T HN 0.924 nan 8.240 nan 0.000 0.509 30 W N 1.858 123.192 121.300 0.056 0.000 2.942 30 W HA 0.355 5.016 4.660 0.002 0.000 0.263 30 W C 0.243 176.808 176.519 0.077 0.000 1.296 30 W CA -0.626 56.763 57.345 0.072 0.000 1.504 30 W CB 0.200 29.687 29.460 0.044 0.000 1.096 30 W HN 0.051 nan 8.180 nan 0.000 0.639 31 D N 0.790 121.254 120.400 0.108 0.000 2.345 31 D HA -0.060 4.580 4.640 0.001 0.000 0.247 31 D C 0.629 176.883 176.300 -0.077 0.000 1.108 31 D CA 0.325 54.314 54.000 -0.019 0.000 0.894 31 D CB 1.368 42.224 40.800 0.093 0.000 1.203 31 D HN -0.054 nan 8.370 nan 0.000 0.430 32 D N 1.989 122.287 120.400 -0.170 0.000 2.264 32 D HA -0.132 4.508 4.640 0.001 0.000 0.208 32 D C 1.088 177.344 176.300 -0.074 0.000 0.966 32 D CA 0.668 54.575 54.000 -0.155 0.000 0.864 32 D CB 0.192 40.867 40.800 -0.208 0.000 0.933 32 D HN 0.457 nan 8.370 nan 0.000 0.499 33 D N -0.468 119.915 120.400 -0.028 0.000 2.149 33 D HA -0.194 4.447 4.640 0.001 0.000 0.198 33 D C 1.778 178.103 176.300 0.042 0.000 0.990 33 D CA 0.839 54.837 54.000 -0.004 0.000 0.839 33 D CB -0.180 40.626 40.800 0.010 0.000 0.948 33 D HN 0.340 nan 8.370 nan 0.000 0.460 34 Y N 1.470 121.737 120.300 -0.055 0.000 2.205 34 Y HA -0.002 4.549 4.550 0.000 0.000 0.292 34 Y C 1.938 177.834 175.900 -0.006 0.000 1.119 34 Y CA 1.051 59.131 58.100 -0.034 0.000 1.117 34 Y CB -0.300 38.142 38.460 -0.029 0.000 1.037 34 Y HN -0.170 nan 8.280 nan 0.000 0.510 35 N N 0.664 119.316 118.700 -0.079 0.000 2.084 35 N HA -0.177 4.563 4.740 0.001 0.000 0.190 35 N C 1.940 177.360 175.510 -0.150 0.000 1.030 35 N CA 2.255 55.212 53.050 -0.155 0.000 0.849 35 N CB -0.237 38.233 38.487 -0.029 0.000 1.012 35 N HN 0.442 nan 8.380 nan 0.000 0.423 36 I N 0.080 120.579 120.570 -0.118 0.000 2.429 36 I HA 0.001 4.172 4.170 0.001 0.000 0.247 36 I C 2.408 178.464 176.117 -0.101 0.000 1.099 36 I CA 0.654 61.889 61.300 -0.108 0.000 1.422 36 I CB -0.523 37.393 38.000 -0.140 0.000 1.112 36 I HN 0.077 nan 8.210 nan 0.000 0.430 37 G N 0.429 109.173 108.800 -0.093 0.000 2.448 37 G HA2 -0.099 3.862 3.960 0.001 0.000 0.219 37 G HA3 -0.099 3.862 3.960 0.001 0.000 0.219 37 G C 1.443 176.296 174.900 -0.079 0.000 1.127 37 G CA 1.144 46.199 45.100 -0.076 0.000 0.766 37 G HN 0.268 nan 8.290 nan 0.000 0.552 38 V N -0.872 118.968 119.914 -0.124 0.000 3.054 38 V HA 0.057 4.178 4.120 0.001 0.000 0.227 38 V C 2.624 178.627 176.094 -0.152 0.000 1.252 38 V CA 0.480 62.704 62.300 -0.125 0.000 1.279 38 V CB 0.036 31.782 31.823 -0.129 0.000 1.118 38 V HN 0.104 nan 8.190 nan 0.000 0.504 39 V N 0.536 120.280 119.914 -0.283 0.000 2.255 39 V HA -0.227 3.893 4.120 0.001 0.000 0.247 39 V C 2.621 178.636 176.094 -0.132 0.000 1.051 39 V CA 2.223 64.398 62.300 -0.209 0.000 1.018 39 V CB -0.671 31.003 31.823 -0.248 0.000 0.641 39 V HN 0.530 nan 8.190 nan 0.000 0.445 40 E N -0.156 119.971 120.200 -0.121 0.000 2.153 40 E HA -0.209 4.141 4.350 0.001 0.000 0.194 40 E C 2.352 178.919 176.600 -0.054 0.000 0.988 40 E CA 1.044 57.395 56.400 -0.080 0.000 0.811 40 E CB -0.277 29.388 29.700 -0.058 0.000 0.746 40 E HN 0.608 nan 8.360 nan 0.000 0.466 41 Q N 0.235 120.004 119.800 -0.052 0.000 2.079 41 Q HA -0.028 4.312 4.340 0.001 0.000 0.200 41 Q C 2.464 178.457 176.000 -0.012 0.000 0.974 41 Q CA 0.705 56.489 55.803 -0.032 0.000 0.840 41 Q CB -0.360 28.358 28.738 -0.034 0.000 0.898 41 Q HN 0.385 nan 8.270 nan 0.000 0.430 42 I N 0.539 121.113 120.570 0.007 0.000 2.179 42 I HA -0.284 3.886 4.170 0.001 0.000 0.242 42 I C 2.493 178.630 176.117 0.034 0.000 1.088 42 I CA 1.119 62.461 61.300 0.069 0.000 1.357 42 I CB -0.204 37.897 38.000 0.168 0.000 1.051 42 I HN 0.171 nan 8.210 nan 0.000 0.409 43 R N 0.478 120.970 120.500 -0.012 0.000 2.083 43 R HA -0.223 4.117 4.340 0.001 0.000 0.237 43 R C 2.318 178.614 176.300 -0.006 0.000 1.137 43 R CA 1.609 57.693 56.100 -0.026 0.000 0.951 43 R CB -0.475 29.795 30.300 -0.049 0.000 0.851 43 R HN 0.497 nan 8.270 nan 0.000 0.434 44 Q N 0.503 120.300 119.800 -0.006 0.000 2.084 44 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 44 Q C 2.200 178.204 176.000 0.006 0.000 0.978 44 Q CA 1.503 57.308 55.803 0.002 0.000 0.844 44 Q CB -0.053 28.681 28.738 -0.006 0.000 0.898 44 Q HN 0.458 nan 8.270 nan 0.000 0.426 45 Q N 0.249 120.050 119.800 0.002 0.000 2.119 45 Q HA -0.102 4.238 4.340 0.001 0.000 0.201 45 Q C 2.148 178.164 176.000 0.026 0.000 0.972 45 Q CA 0.868 56.672 55.803 0.001 0.000 0.847 45 Q CB -0.001 28.727 28.738 -0.017 0.000 0.903 45 Q HN 0.380 nan 8.270 nan 0.000 0.433 46 L N -0.148 121.094 121.223 0.031 0.000 2.017 46 L HA -0.189 4.151 4.340 0.001 0.000 0.208 46 L C 2.387 179.314 176.870 0.095 0.000 1.073 46 L CA 1.300 56.179 54.840 0.066 0.000 0.745 46 L CB -0.613 41.395 42.059 -0.085 0.000 0.894 46 L HN 0.260 nan 8.230 nan 0.000 0.432 47 T N -0.104 114.475 114.554 0.042 0.000 2.708 47 T HA -0.187 4.163 4.350 0.001 0.000 0.266 47 T C 1.966 176.682 174.700 0.027 0.000 1.037 47 T CA 1.374 63.497 62.100 0.037 0.000 1.146 47 T CB -0.280 68.618 68.868 0.049 0.000 0.865 47 T HN 0.446 nan 8.240 nan 0.000 0.435 48 A N 0.968 123.804 122.820 0.027 0.000 1.972 48 A HA 0.011 4.331 4.320 0.001 0.000 0.219 48 A C 2.201 179.796 177.584 0.019 0.000 1.169 48 A CA 1.081 53.124 52.037 0.010 0.000 0.635 48 A CB -0.706 18.295 19.000 0.002 0.000 0.810 48 A HN 0.379 nan 8.150 nan 0.000 0.446 49 L N -0.721 120.540 121.223 0.062 0.000 2.156 49 L HA 0.046 4.386 4.340 0.001 0.000 0.208 49 L C 2.599 179.572 176.870 0.171 0.000 1.095 49 L CA 1.791 56.677 54.840 0.078 0.000 0.770 49 L CB -0.566 41.549 42.059 0.092 0.000 0.914 49 L HN 0.340 nan 8.230 nan 0.000 0.439 50 A N -2.617 120.345 122.820 0.238 0.000 2.021 50 A HA 0.171 4.492 4.320 0.001 0.000 0.216 50 A C 1.174 178.737 177.584 -0.035 0.000 1.163 50 A CA 1.220 53.382 52.037 0.208 0.000 0.676 50 A CB -0.182 18.831 19.000 0.022 0.000 0.818 50 A HN 0.421 nan 8.150 nan 0.000 0.453 51 T N -4.239 110.256 114.554 -0.098 0.000 2.827 51 T HA 0.476 4.826 4.350 0.001 0.000 0.328 51 T C 0.057 174.692 174.700 -0.107 0.000 1.598 51 T CA 0.219 62.217 62.100 -0.171 0.000 1.043 51 T CB 1.095 69.724 68.868 -0.398 0.000 1.447 51 T HN 0.551 nan 8.240 nan 0.000 0.491 52 A N 1.579 124.345 122.820 -0.091 0.000 2.195 52 A HA 0.505 4.825 4.320 0.001 0.000 0.210 52 A C 1.109 178.671 177.584 -0.037 0.000 1.165 52 A CA 0.285 52.291 52.037 -0.052 0.000 0.806 52 A CB -0.149 18.825 19.000 -0.043 0.000 0.847 52 A HN 0.685 nan 8.150 nan 0.000 0.482 53 S N 0.883 116.552 115.700 -0.052 0.000 2.614 53 S HA 0.325 4.795 4.470 0.001 0.000 0.265 53 S C 0.106 174.747 174.600 0.068 0.000 1.303 53 S CA -0.504 57.700 58.200 0.007 0.000 1.000 53 S CB 0.643 63.858 63.200 0.024 0.000 0.935 53 S HN 0.477 nan 8.310 nan 0.000 0.551 54 E N -0.090 120.167 120.200 0.095 0.000 2.292 54 E HA 0.486 4.836 4.350 0.001 0.000 0.258 54 E C 1.060 177.759 176.600 0.165 0.000 1.115 54 E CA 0.234 56.698 56.400 0.106 0.000 0.929 54 E CB 0.871 30.607 29.700 0.060 0.000 1.161 54 E HN 0.931 nan 8.360 nan 0.000 0.453 55 G N 0.074 108.934 108.800 0.099 0.000 2.175 55 G HA2 -0.250 3.710 3.960 0.001 0.000 0.244 55 G HA3 -0.250 3.710 3.960 0.001 0.000 0.244 55 G C -0.349 174.461 174.900 -0.150 0.000 0.982 55 G CA 0.190 45.284 45.100 -0.010 0.000 0.641 55 G HN 0.301 nan 8.290 nan 0.000 0.527 56 Y N -0.104 120.166 120.300 -0.049 0.000 2.528 56 Y HA 0.791 5.342 4.550 0.001 0.000 0.335 56 Y C 0.664 176.532 175.900 -0.053 0.000 1.093 56 Y CA -0.006 58.045 58.100 -0.081 0.000 1.134 56 Y CB 2.395 40.809 38.460 -0.077 0.000 1.253 56 Y HN 0.166 nan 8.280 nan 0.000 0.478 57 T N 0.335 114.914 114.554 0.041 0.000 2.868 57 T HA 0.617 4.967 4.350 0.001 0.000 0.306 57 T C -1.300 173.413 174.700 0.023 0.000 1.224 57 T CA -0.601 61.534 62.100 0.059 0.000 1.012 57 T CB 0.918 69.860 68.868 0.122 0.000 1.221 57 T HN 0.535 nan 8.240 nan 0.000 0.499 58 S N 1.058 116.802 115.700 0.074 0.000 2.537 58 S HA 0.816 5.286 4.470 0.001 0.000 0.301 58 S C -1.083 173.567 174.600 0.083 0.000 1.092 58 S CA -0.671 57.559 58.200 0.050 0.000 1.048 58 S CB 1.695 64.903 63.200 0.013 0.000 1.053 58 S HN 0.737 nan 8.310 nan 0.000 0.501 59 V N 4.482 124.435 119.914 0.065 0.000 2.686 59 V HA 0.573 4.694 4.120 0.001 0.000 0.306 59 V C -1.620 174.482 176.094 0.014 0.000 1.065 59 V CA -0.731 61.592 62.300 0.037 0.000 0.894 59 V CB 1.295 33.170 31.823 0.087 0.000 1.004 59 V HN 0.814 nan 8.190 nan 0.000 0.424 60 L N 6.472 127.585 121.223 -0.184 0.000 2.334 60 L HA 0.707 5.047 4.340 0.001 0.000 0.275 60 L C -0.891 175.897 176.870 -0.136 0.000 1.036 60 L CA -0.809 53.946 54.840 -0.142 0.000 0.807 60 L CB 1.721 43.454 42.059 -0.542 0.000 1.231 60 L HN 0.552 nan 8.230 nan 0.000 0.438 61 L N 1.990 123.365 121.223 0.252 0.000 2.436 61 L HA 0.410 4.751 4.340 0.001 0.000 0.268 61 L C -0.641 176.531 176.870 0.503 0.000 0.974 61 L CA -0.208 54.836 54.840 0.341 0.000 0.826 61 L CB 2.088 44.286 42.059 0.232 0.000 1.291 61 L HN 0.502 nan 8.230 nan 0.000 0.406 62 Q N 2.714 122.831 119.800 0.528 0.000 2.392 62 Q HA 0.660 5.001 4.340 0.001 0.000 0.262 62 Q C 0.518 176.596 176.000 0.130 0.000 1.003 62 Q CA 1.039 57.053 55.803 0.352 0.000 0.888 62 Q CB 0.811 29.713 28.738 0.274 0.000 1.260 62 Q HN 1.043 nan 8.270 nan 0.000 0.435 63 G N 0.243 108.994 108.800 -0.082 0.000 2.409 63 G HA2 -0.020 3.941 3.960 0.001 0.000 0.421 63 G HA3 -0.020 3.941 3.960 0.001 0.000 0.421 63 G C -0.622 173.983 174.900 -0.492 0.000 1.259 63 G CA -0.482 44.237 45.100 -0.635 0.000 1.011 63 G HN 0.997 nan 8.290 nan 0.000 0.497 64 S N -0.670 114.607 115.700 -0.705 0.000 2.713 64 S HA 0.639 5.109 4.470 0.001 0.000 0.277 64 S C 1.860 176.409 174.600 -0.084 0.000 1.168 64 S CA 0.667 58.724 58.200 -0.240 0.000 0.994 64 S CB 1.200 64.344 63.200 -0.094 0.000 1.054 64 S HN 2.304 nan 8.310 nan 0.000 0.555 65 G N 0.632 109.390 108.800 -0.071 0.000 2.442 65 G HA2 -0.162 3.798 3.960 0.001 0.000 0.219 65 G HA3 -0.162 3.798 3.960 0.001 0.000 0.219 65 G C 1.390 176.304 174.900 0.023 0.000 1.141 65 G CA 0.941 45.995 45.100 -0.076 0.000 0.763 65 G HN 0.690 nan 8.290 nan 0.000 0.554 66 S N 0.050 115.813 115.700 0.105 0.000 2.400 66 S HA -0.119 4.351 4.470 0.001 0.000 0.232 66 S C 2.058 176.776 174.600 0.196 0.000 1.025 66 S CA 1.075 59.361 58.200 0.145 0.000 0.993 66 S CB -0.388 62.916 63.200 0.175 0.000 0.808 66 S HN 0.464 nan 8.310 nan 0.000 0.478 67 Y N 1.724 122.033 120.300 0.014 0.000 2.165 67 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 67 Y C 2.666 178.580 175.900 0.023 0.000 1.155 67 Y CA 0.379 58.499 58.100 0.034 0.000 1.164 67 Y CB -1.116 37.382 38.460 0.063 0.000 0.978 67 Y HN 0.274 nan 8.280 nan 0.000 0.513 68 A N -0.646 122.282 122.820 0.179 0.000 1.930 68 A HA -0.110 4.210 4.320 0.001 0.000 0.217 68 A C 2.442 180.043 177.584 0.028 0.000 1.175 68 A CA 1.764 53.848 52.037 0.079 0.000 0.627 68 A CB -1.128 17.876 19.000 0.006 0.000 0.815 68 A HN 0.244 nan 8.150 nan 0.000 0.443 69 V N -0.081 119.844 119.914 0.018 0.000 2.343 69 V HA -0.259 3.861 4.120 0.001 0.000 0.247 69 V C 2.494 178.578 176.094 -0.018 0.000 1.051 69 V CA 2.278 64.573 62.300 -0.009 0.000 1.036 69 V CB -0.691 31.134 31.823 0.003 0.000 0.654 69 V HN 0.752 nan 8.190 nan 0.000 0.451 70 E N 0.131 120.329 120.200 -0.003 0.000 2.072 70 E HA -0.202 4.148 4.350 0.001 0.000 0.191 70 E C 2.251 178.835 176.600 -0.026 0.000 0.985 70 E CA 1.231 57.613 56.400 -0.030 0.000 0.801 70 E CB -0.206 29.463 29.700 -0.052 0.000 0.750 70 E HN 0.567 nan 8.360 nan 0.000 0.452 71 A N 0.366 123.190 122.820 0.007 0.000 1.933 71 A HA -0.134 4.186 4.320 0.001 0.000 0.218 71 A C 2.360 179.930 177.584 -0.024 0.000 1.175 71 A CA 1.322 53.372 52.037 0.021 0.000 0.628 71 A CB -0.539 18.503 19.000 0.070 0.000 0.814 71 A HN 0.223 nan 8.150 nan 0.000 0.444 72 V N 0.021 119.897 119.914 -0.063 0.000 2.358 72 V HA -0.217 3.903 4.120 0.001 0.000 0.246 72 V C 2.534 178.510 176.094 -0.198 0.000 1.047 72 V CA 1.783 63.981 62.300 -0.170 0.000 1.035 72 V CB -0.664 31.046 31.823 -0.188 0.000 0.658 72 V HN 0.569 nan 8.190 nan 0.000 0.452 73 L N 0.317 121.456 121.223 -0.139 0.000 2.083 73 L HA -0.086 4.254 4.340 0.001 0.000 0.209 73 L C 2.430 179.218 176.870 -0.137 0.000 1.083 73 L CA 1.764 56.516 54.840 -0.148 0.000 0.752 73 L CB -0.842 41.150 42.059 -0.112 0.000 0.899 73 L HN 0.487 nan 8.230 nan 0.000 0.433 74 G N -2.117 106.631 108.800 -0.086 0.000 2.683 74 G HA2 -0.055 3.906 3.960 0.001 0.000 0.213 74 G HA3 -0.055 3.906 3.960 0.001 0.000 0.213 74 G C 1.552 176.445 174.900 -0.011 0.000 1.142 74 G CA 0.499 45.567 45.100 -0.054 0.000 0.793 74 G HN 0.304 nan 8.290 nan 0.000 0.534 75 S N 0.293 115.989 115.700 -0.007 0.000 2.545 75 S HA 0.286 4.757 4.470 0.001 0.000 0.232 75 S C 2.474 177.144 174.600 0.117 0.000 1.070 75 S CA 0.482 58.730 58.200 0.079 0.000 0.923 75 S CB 0.281 63.529 63.200 0.078 0.000 0.806 75 S HN 0.406 nan 8.310 nan 0.000 0.506 76 A N 0.622 123.391 122.820 -0.087 0.000 2.119 76 A HA 0.327 4.648 4.320 0.001 0.000 0.216 76 A C 0.415 177.992 177.584 -0.012 0.000 1.152 76 A CA 0.685 52.642 52.037 -0.133 0.000 0.708 76 A CB -0.172 18.391 19.000 -0.729 0.000 0.805 76 A HN 0.336 nan 8.150 nan 0.000 0.460 77 L N -0.700 120.398 121.223 -0.208 0.000 2.317 77 L HA 0.628 4.968 4.340 0.001 0.000 0.281 77 L C 0.832 177.346 176.870 -0.593 0.000 1.024 77 L CA 0.105 54.706 54.840 -0.398 0.000 0.810 77 L CB 1.540 43.307 42.059 -0.487 0.000 1.240 77 L HN 0.167 nan 8.230 nan 0.000 0.427 78 G N 1.739 110.113 108.800 -0.710 0.000 2.535 78 G HA2 0.461 4.421 3.960 0.001 0.000 0.303 78 G HA3 0.461 4.421 3.960 0.001 0.000 0.303 78 G C -1.846 172.847 174.900 -0.346 0.000 1.237 78 G CA -0.822 43.751 45.100 -0.879 0.000 0.986 78 G HN 0.554 nan 8.290 nan 0.000 0.494 79 P HA -0.054 nan 4.420 nan 0.000 0.230 79 P C 0.671 177.929 177.300 -0.069 0.000 1.158 79 P CA 1.061 64.097 63.100 -0.106 0.000 0.769 79 P CB 0.407 32.070 31.700 -0.060 0.000 0.807 80 Q N -0.878 118.883 119.800 -0.065 0.000 2.217 80 Q HA 0.113 4.453 4.340 0.001 0.000 0.217 80 Q C -0.078 175.915 176.000 -0.013 0.000 0.844 80 Q CA -0.270 55.517 55.803 -0.027 0.000 0.957 80 Q CB 0.477 29.210 28.738 -0.007 0.000 1.127 80 Q HN 0.256 nan 8.270 nan 0.000 0.503 81 D N 1.507 121.883 120.400 -0.039 0.000 2.312 81 D HA 0.259 4.899 4.640 0.001 0.000 0.248 81 D C -0.432 175.865 176.300 -0.006 0.000 1.086 81 D CA 0.087 54.088 54.000 0.002 0.000 0.948 81 D CB 1.169 41.937 40.800 -0.055 0.000 1.162 81 D HN -0.142 nan 8.370 nan 0.000 0.446 82 K N 0.505 120.937 120.400 0.054 0.000 2.535 82 K HA 0.459 4.779 4.320 0.001 0.000 0.251 82 K C -1.909 174.751 176.600 0.100 0.000 0.942 82 K CA -0.735 55.586 56.287 0.058 0.000 0.798 82 K CB 2.115 34.650 32.500 0.059 0.000 1.267 82 K HN 0.185 nan 8.250 nan 0.000 0.434 83 V N 5.929 125.900 119.914 0.095 0.000 2.459 83 V HA 0.434 4.555 4.120 0.001 0.000 0.295 83 V C -1.008 175.176 176.094 0.148 0.000 1.029 83 V CA -0.997 61.378 62.300 0.125 0.000 0.874 83 V CB 1.405 33.263 31.823 0.059 0.000 0.985 83 V HN 0.742 nan 8.190 nan 0.000 0.438 84 L N 8.467 129.758 121.223 0.113 0.000 2.315 84 L HA 0.538 4.879 4.340 0.001 0.000 0.283 84 L C -0.397 176.535 176.870 0.103 0.000 1.089 84 L CA 0.519 55.400 54.840 0.068 0.000 0.833 84 L CB 0.402 42.432 42.059 -0.048 0.000 1.170 84 L HN 0.587 nan 8.230 nan 0.000 0.442 85 I N 6.202 126.857 120.570 0.142 0.000 2.330 85 I HA 0.261 4.432 4.170 0.001 0.000 0.289 85 I C -0.383 175.833 176.117 0.164 0.000 1.001 85 I CA -0.835 60.548 61.300 0.139 0.000 1.193 85 I CB 1.547 39.619 38.000 0.120 0.000 1.345 85 I HN 0.258 nan 8.210 nan 0.000 0.461 86 V N 5.284 125.301 119.914 0.171 0.000 2.488 86 V HA 0.153 4.274 4.120 0.001 0.000 0.277 86 V C 0.423 176.603 176.094 0.144 0.000 1.046 86 V CA 0.086 62.523 62.300 0.229 0.000 0.986 86 V CB 1.304 33.272 31.823 0.241 0.000 0.989 86 V HN 0.774 nan 8.190 nan 0.000 0.475 87 S N 4.725 120.478 115.700 0.088 0.000 2.707 87 S HA 0.486 4.957 4.470 0.001 0.000 0.312 87 S C -0.004 174.584 174.600 -0.020 0.000 1.116 87 S CA -0.741 57.477 58.200 0.030 0.000 1.078 87 S CB 0.352 63.560 63.200 0.015 0.000 0.997 87 S HN 0.943 nan 8.310 nan 0.000 0.477 88 N N 3.114 121.815 118.700 0.002 0.000 2.595 88 N HA 0.337 5.077 4.740 0.001 0.000 0.291 88 N C -0.152 175.349 175.510 -0.014 0.000 1.706 88 N CA -0.113 52.926 53.050 -0.017 0.000 0.867 88 N CB 0.627 39.119 38.487 0.008 0.000 1.414 88 N HN 0.755 nan 8.380 nan 0.000 0.492 89 G N -1.353 107.428 108.800 -0.033 0.000 2.313 89 G HA2 0.479 4.439 3.960 0.001 0.000 0.296 89 G HA3 0.479 4.439 3.960 0.001 0.000 0.296 89 G C 0.192 175.012 174.900 -0.133 0.000 1.356 89 G CA -0.136 44.923 45.100 -0.068 0.000 0.833 89 G HN 0.276 nan 8.290 nan 0.000 0.552 90 A N -0.890 121.763 122.820 -0.278 0.000 1.940 90 A HA 0.028 4.348 4.320 0.001 0.000 0.219 90 A C 1.954 179.279 177.584 -0.433 0.000 1.176 90 A CA 2.523 54.305 52.037 -0.424 0.000 0.631 90 A CB -0.712 17.897 19.000 -0.652 0.000 0.814 90 A HN 0.817 nan 8.150 nan 0.000 0.446 91 Y N -0.196 120.105 120.300 0.001 0.000 2.395 91 Y HA 0.099 4.650 4.550 0.001 0.000 0.293 91 Y C 2.680 178.583 175.900 0.005 0.000 1.123 91 Y CA 0.262 58.364 58.100 0.004 0.000 1.227 91 Y CB -1.022 37.441 38.460 0.006 0.000 1.012 91 Y HN 0.290 nan 8.280 nan 0.000 0.552 92 G N -0.328 108.529 108.800 0.096 0.000 2.394 92 G HA2 -0.136 3.824 3.960 0.001 0.000 0.215 92 G HA3 -0.136 3.824 3.960 0.001 0.000 0.215 92 G C 1.920 176.839 174.900 0.031 0.000 1.165 92 G CA 0.800 45.944 45.100 0.073 0.000 0.784 92 G HN 0.429 nan 8.290 nan 0.000 0.535 93 A N 0.333 123.147 122.820 -0.009 0.000 1.972 93 A HA 0.111 4.431 4.320 0.001 0.000 0.219 93 A C 1.808 179.378 177.584 -0.023 0.000 1.169 93 A CA 1.035 53.057 52.037 -0.025 0.000 0.635 93 A CB -0.290 18.676 19.000 -0.056 0.000 0.810 93 A HN 0.396 nan 8.150 nan 0.000 0.446 100 G N 0.697 109.382 108.800 -0.192 0.000 2.418 100 G HA2 0.139 4.099 3.960 0.001 0.000 0.217 100 G HA3 0.139 4.099 3.960 0.001 0.000 0.217 100 G C 0.961 175.851 174.900 -0.017 0.000 1.158 100 G CA 1.068 46.154 45.100 -0.024 0.000 0.771 100 G HN 0.448 nan 8.290 nan 0.000 0.545 104 I N 2.244 122.822 120.570 0.013 0.000 2.342 104 I HA 0.497 4.667 4.170 0.001 0.000 0.291 104 I C 1.109 177.313 176.117 0.146 0.000 1.010 104 I CA -0.728 60.581 61.300 0.015 0.000 1.308 104 I CB 1.746 39.714 38.000 -0.053 0.000 1.400 104 I HN 0.227 nan 8.210 nan 0.000 0.488 105 A N 7.656 130.532 122.820 0.093 0.000 2.546 105 A HA 0.300 4.620 4.320 0.001 0.000 0.243 105 A C -0.073 177.625 177.584 0.190 0.000 1.063 105 A CA 0.409 52.509 52.037 0.104 0.000 0.757 105 A CB -0.210 18.806 19.000 0.026 0.000 0.991 105 A HN 0.924 nan 8.150 nan 0.000 0.503 106 H N 0.178 119.257 119.070 0.015 0.000 2.932 106 H HA 0.515 5.072 4.556 0.001 0.000 0.307 106 H C -1.531 173.861 175.328 0.107 0.000 1.391 106 H CA -0.620 55.460 56.048 0.053 0.000 1.130 106 H CB 0.872 30.657 29.762 0.040 0.000 1.836 106 H HN 0.828 nan 8.280 nan 0.000 0.522 107 H N 0.254 119.349 119.070 0.040 0.000 3.018 107 H HA 0.652 5.208 4.556 0.001 0.000 0.334 107 H C -1.480 173.924 175.328 0.126 0.000 0.983 107 H CA -0.439 55.608 56.048 -0.001 0.000 1.363 107 H CB 1.305 31.069 29.762 0.002 0.000 1.668 107 H HN 0.898 nan 8.280 nan 0.000 0.513 108 A N 4.862 127.963 122.820 0.469 0.000 2.289 108 A HA 0.231 4.551 4.320 0.001 0.000 0.298 108 A C -1.502 176.306 177.584 0.373 0.000 1.208 108 A CA -0.474 51.776 52.037 0.354 0.000 0.845 108 A CB -0.050 19.098 19.000 0.245 0.000 1.125 108 A HN 0.753 nan 8.150 nan 0.000 0.517 109 Y N 3.072 123.443 120.300 0.119 0.000 2.587 109 Y HA 0.409 4.960 4.550 0.001 0.000 0.328 109 Y C -0.512 175.419 175.900 0.051 0.000 0.980 109 Y CA -0.833 57.302 58.100 0.059 0.000 1.272 109 Y CB 0.651 39.084 38.460 -0.046 0.000 1.094 109 Y HN 0.666 nan 8.280 nan 0.000 0.503 110 D N 4.600 124.797 120.400 -0.338 0.000 2.198 110 D HA 0.220 4.861 4.640 0.001 0.000 0.245 110 D C 0.083 176.079 176.300 -0.507 0.000 1.079 110 D CA -0.394 53.409 54.000 -0.328 0.000 0.854 110 D CB 1.177 41.893 40.800 -0.140 0.000 1.148 110 D HN 0.691 nan 8.370 nan 0.000 0.456 111 C N 2.046 121.099 119.300 -0.412 0.000 3.386 111 C HA 0.788 5.249 4.460 0.001 0.000 0.279 111 C C 0.866 175.776 174.990 -0.134 0.000 1.508 111 C CA 0.082 58.916 59.018 -0.307 0.000 1.801 111 C CB -0.777 26.786 27.740 -0.296 0.000 2.798 111 C HN 0.778 nan 8.230 nan 0.000 0.605 112 G N 1.158 109.892 108.800 -0.110 0.000 2.692 112 G HA2 -0.078 3.882 3.960 0.001 0.000 0.686 112 G HA3 -0.078 3.882 3.960 0.001 0.000 0.686 112 G C -0.065 174.806 174.900 -0.049 0.000 1.243 112 G CA -0.000 45.061 45.100 -0.065 0.000 0.782 112 G HN 0.421 nan 8.290 nan 0.000 0.625 113 E N -0.752 119.421 120.200 -0.044 0.000 2.208 113 E HA -0.014 4.336 4.350 0.001 0.000 0.193 113 E C 2.285 178.864 176.600 -0.034 0.000 0.988 113 E CA 1.494 57.868 56.400 -0.043 0.000 0.828 113 E CB 0.080 29.747 29.700 -0.055 0.000 0.763 113 E HN 1.039 nan 8.360 nan 0.000 0.478 114 V N -2.542 117.356 119.914 -0.026 0.000 3.121 114 V HA 0.539 4.659 4.120 0.001 0.000 0.344 114 V C 0.160 176.255 176.094 0.003 0.000 1.390 114 V CA -0.399 61.892 62.300 -0.016 0.000 1.177 114 V CB 0.275 32.091 31.823 -0.012 0.000 1.163 114 V HN 0.043 nan 8.190 nan 0.000 0.484 115 A N 0.978 123.799 122.820 0.003 0.000 2.318 115 A HA 0.730 5.051 4.320 0.001 0.000 0.317 115 A C 0.061 177.665 177.584 0.033 0.000 1.159 115 A CA -0.883 51.163 52.037 0.016 0.000 0.799 115 A CB 1.056 20.059 19.000 0.004 0.000 1.194 115 A HN 0.504 nan 8.150 nan 0.000 0.479 116 R N 2.776 123.306 120.500 0.050 0.000 2.491 116 R HA 0.321 4.661 4.340 0.001 0.000 0.283 116 R C -2.397 173.963 176.300 0.100 0.000 1.072 116 R CA -1.126 55.017 56.100 0.072 0.000 1.048 116 R CB 0.144 30.485 30.300 0.069 0.000 0.983 116 R HN 0.420 nan 8.270 nan 0.000 0.450 117 P HA -0.094 nan 4.420 nan 0.000 0.264 117 P C -1.139 176.270 177.300 0.182 0.000 1.183 117 P CA 0.278 63.514 63.100 0.227 0.000 0.763 117 P CB 0.438 32.278 31.700 0.233 0.000 0.807 118 D N 3.291 123.835 120.400 0.241 0.000 2.393 118 D HA 0.015 4.655 4.640 0.001 0.000 0.232 118 D C 1.122 177.420 176.300 -0.003 0.000 1.192 118 D CA -0.091 53.982 54.000 0.122 0.000 0.882 118 D CB 0.750 41.648 40.800 0.162 0.000 1.038 118 D HN -0.050 nan 8.370 nan 0.000 0.499 119 V N 4.382 124.292 119.914 -0.006 0.000 2.392 119 V HA -0.286 3.834 4.120 0.001 0.000 0.249 119 V C 2.407 178.456 176.094 -0.076 0.000 1.059 119 V CA 1.705 63.974 62.300 -0.051 0.000 1.051 119 V CB -0.474 31.341 31.823 -0.013 0.000 0.658 119 V HN 0.593 nan 8.190 nan 0.000 0.455 120 Q N -0.006 119.770 119.800 -0.040 0.000 2.124 120 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 120 Q C 2.440 178.396 176.000 -0.073 0.000 0.977 120 Q CA 1.666 57.447 55.803 -0.036 0.000 0.850 120 Q CB -0.413 28.321 28.738 -0.006 0.000 0.901 120 Q HN 0.678 nan 8.270 nan 0.000 0.429 121 A N 0.935 123.699 122.820 -0.093 0.000 1.930 121 A HA -0.141 4.180 4.320 0.001 0.000 0.217 121 A C 2.029 179.427 177.584 -0.309 0.000 1.175 121 A CA 1.005 52.960 52.037 -0.137 0.000 0.627 121 A CB -0.510 18.459 19.000 -0.051 0.000 0.815 121 A HN 0.289 nan 8.150 nan 0.000 0.443 122 I N -0.361 119.955 120.570 -0.423 0.000 2.315 122 I HA -0.209 3.962 4.170 0.001 0.000 0.248 122 I C 2.241 178.159 176.117 -0.332 0.000 1.117 122 I CA 1.703 62.715 61.300 -0.480 0.000 1.404 122 I CB -0.373 37.373 38.000 -0.423 0.000 1.071 122 I HN 0.380 nan 8.210 nan 0.000 0.419 123 D N 1.253 121.520 120.400 -0.222 0.000 2.117 123 D HA -0.191 4.450 4.640 0.001 0.000 0.197 123 D C 2.172 178.375 176.300 -0.161 0.000 0.987 123 D CA 1.619 55.523 54.000 -0.160 0.000 0.829 123 D CB 0.105 40.892 40.800 -0.022 0.000 0.961 123 D HN 0.286 nan 8.370 nan 0.000 0.460 124 A N 0.069 122.816 122.820 -0.121 0.000 1.898 124 A HA -0.081 4.239 4.320 0.001 0.000 0.216 124 A C 2.459 179.976 177.584 -0.111 0.000 1.181 124 A CA 1.155 53.145 52.037 -0.078 0.000 0.620 124 A CB -0.776 18.197 19.000 -0.046 0.000 0.819 124 A HN 0.386 nan 8.150 nan 0.000 0.442 125 I N -0.356 120.110 120.570 -0.174 0.000 2.179 125 I HA -0.271 3.899 4.170 0.001 0.000 0.242 125 I C 2.338 178.329 176.117 -0.209 0.000 1.088 125 I CA 1.215 62.409 61.300 -0.175 0.000 1.357 125 I CB -0.323 37.492 38.000 -0.308 0.000 1.051 125 I HN 0.289 nan 8.210 nan 0.000 0.409 126 L N 0.348 121.360 121.223 -0.352 0.000 2.131 126 L HA -0.219 4.121 4.340 0.001 0.000 0.210 126 L C 2.256 178.902 176.870 -0.373 0.000 1.092 126 L CA 1.368 55.908 54.840 -0.499 0.000 0.759 126 L CB -0.656 40.803 42.059 -0.999 0.000 0.903 126 L HN 0.334 nan 8.230 nan 0.000 0.435 127 N N 0.253 118.817 118.700 -0.227 0.000 2.216 127 N HA -0.116 4.624 4.740 0.001 0.000 0.183 127 N C 1.664 177.185 175.510 0.017 0.000 1.017 127 N CA 1.282 54.352 53.050 0.033 0.000 0.861 127 N CB 0.036 38.578 38.487 0.092 0.000 0.986 127 N HN 0.243 nan 8.380 nan 0.000 0.428 128 A N -1.344 121.466 122.820 -0.017 0.000 2.169 128 A HA 0.082 4.402 4.320 0.001 0.000 0.212 128 A C 0.236 177.824 177.584 0.008 0.000 1.153 128 A CA 0.670 52.710 52.037 0.004 0.000 0.756 128 A CB 0.056 19.061 19.000 0.009 0.000 0.813 128 A HN 0.360 nan 8.150 nan 0.000 0.471 129 D N -1.625 118.771 120.400 -0.007 0.000 2.364 129 D HA 0.355 4.996 4.640 0.001 0.000 0.251 129 D C -2.451 173.847 176.300 -0.004 0.000 1.282 129 D CA -1.613 52.392 54.000 0.007 0.000 0.927 129 D CB 1.167 41.990 40.800 0.038 0.000 1.267 129 D HN -0.085 nan 8.370 nan 0.000 0.531 130 P HA -0.039 nan 4.420 nan 0.000 0.228 130 P C 1.242 178.554 177.300 0.020 0.000 1.151 130 P CA 0.735 63.848 63.100 0.022 0.000 0.770 130 P CB 0.410 32.130 31.700 0.033 0.000 0.786 131 T N -0.391 114.174 114.554 0.019 0.000 2.881 131 T HA -0.040 4.311 4.350 0.001 0.000 0.270 131 T C 0.884 175.605 174.700 0.035 0.000 1.068 131 T CA 0.480 62.594 62.100 0.024 0.000 1.131 131 T CB -0.725 68.155 68.868 0.020 0.000 0.871 131 T HN 0.083 nan 8.240 nan 0.000 0.479 132 I N 2.494 123.081 120.570 0.028 0.000 2.662 132 I HA -0.040 4.130 4.170 0.001 0.000 0.285 132 I C 1.383 177.529 176.117 0.048 0.000 1.161 132 I CA -0.020 61.303 61.300 0.039 0.000 1.415 132 I CB 0.932 38.928 38.000 -0.007 0.000 1.385 132 I HN 0.217 nan 8.210 nan 0.000 0.552 133 S N 4.545 120.312 115.700 0.111 0.000 2.520 133 S HA 0.200 4.670 4.470 0.001 0.000 0.219 133 S C 0.499 175.129 174.600 0.049 0.000 1.028 133 S CA -0.197 58.067 58.200 0.106 0.000 0.921 133 S CB 0.272 63.586 63.200 0.190 0.000 0.844 133 S HN 0.630 nan 8.310 nan 0.000 0.495 134 H N -0.069 119.026 119.070 0.042 0.000 2.821 134 H HA 0.604 5.160 4.556 0.001 0.000 0.373 134 H C -1.323 174.048 175.328 0.071 0.000 1.165 134 H CA -0.895 55.195 56.048 0.071 0.000 1.154 134 H CB 1.979 31.778 29.762 0.061 0.000 1.765 134 H HN 0.145 nan 8.280 nan 0.000 0.549 135 I N 1.468 122.182 120.570 0.242 0.000 2.466 135 I HA 0.506 4.676 4.170 0.001 0.000 0.289 135 I C -0.250 176.044 176.117 0.295 0.000 1.026 135 I CA -0.510 60.914 61.300 0.208 0.000 1.078 135 I CB 1.862 39.945 38.000 0.139 0.000 1.249 135 I HN 0.558 nan 8.210 nan 0.000 0.429 139 H N 1.891 120.986 119.070 0.041 0.000 2.294 139 H HA 0.149 4.705 4.556 0.001 0.000 0.306 139 H C 1.197 176.559 175.328 0.057 0.000 1.065 139 H CA 1.339 57.418 56.048 0.052 0.000 1.343 139 H CB 0.593 30.379 29.762 0.040 0.000 1.396 139 H HN 0.567 nan 8.280 nan 0.000 0.506 140 S N 1.241 116.925 115.700 -0.027 0.000 2.520 140 S HA 0.080 4.550 4.470 0.001 0.000 0.324 140 S C -0.738 173.862 174.600 -0.001 0.000 1.069 140 S CA -0.771 57.365 58.200 -0.107 0.000 1.121 140 S CB 1.008 64.094 63.200 -0.189 0.000 0.971 140 S HN 0.313 nan 8.310 nan 0.000 0.463 141 E N 3.863 124.089 120.200 0.043 0.000 1.791 141 E HA 0.093 4.443 4.350 0.001 0.000 0.263 141 E C 0.924 177.586 176.600 0.103 0.000 1.213 141 E CA 0.012 56.483 56.400 0.117 0.000 0.991 141 E CB 0.470 30.224 29.700 0.089 0.000 1.068 141 E HN 0.741 nan 8.360 nan 0.000 0.417 142 T N 1.029 115.670 114.554 0.145 0.000 2.869 142 T HA -0.165 4.185 4.350 0.001 0.000 0.270 142 T C 1.681 176.473 174.700 0.153 0.000 1.082 142 T CA 1.602 63.770 62.100 0.115 0.000 1.123 142 T CB 0.026 68.950 68.868 0.094 0.000 0.856 142 T HN 0.373 nan 8.240 nan 0.000 0.499 143 T N 2.175 116.846 114.554 0.195 0.000 2.635 143 T HA -0.147 4.204 4.350 0.001 0.000 0.267 143 T C 2.303 176.992 174.700 -0.019 0.000 1.040 143 T CA 1.998 64.126 62.100 0.047 0.000 1.156 143 T CB -0.582 68.247 68.868 -0.064 0.000 0.863 143 T HN 0.715 nan 8.240 nan 0.000 0.430 144 T N -1.963 112.564 114.554 -0.045 0.000 3.040 144 T HA 0.541 4.891 4.350 0.001 0.000 0.266 144 T C 1.017 175.623 174.700 -0.156 0.000 1.005 144 T CA 0.358 62.392 62.100 -0.111 0.000 0.906 144 T CB 0.273 69.078 68.868 -0.105 0.000 1.082 144 T HN 0.764 nan 8.240 nan 0.000 0.531 148 N N 5.193 123.998 118.700 0.174 0.000 2.515 148 N HA 0.520 5.260 4.740 0.001 0.000 0.279 148 N C -2.425 173.217 175.510 0.220 0.000 1.164 148 N CA -1.317 51.846 53.050 0.188 0.000 0.982 148 N CB 0.996 39.595 38.487 0.187 0.000 1.170 148 N HN 0.427 nan 8.380 nan 0.000 0.474 149 P HA 0.104 nan 4.420 nan 0.000 0.237 149 P C 1.060 178.435 177.300 0.124 0.000 1.788 149 P CA -0.065 63.111 63.100 0.127 0.000 1.061 149 P CB -0.596 31.161 31.700 0.095 0.000 1.967 150 I N -0.187 120.451 120.570 0.114 0.000 2.454 150 I HA -0.199 3.971 4.170 0.001 0.000 0.254 150 I C 1.542 177.753 176.117 0.156 0.000 1.156 150 I CA 1.364 62.749 61.300 0.141 0.000 1.433 150 I CB -0.772 37.169 38.000 -0.097 0.000 1.082 150 I HN 0.036 nan 8.210 nan 0.000 0.432 151 D N 1.813 122.257 120.400 0.074 0.000 2.084 151 D HA -0.249 4.392 4.640 0.001 0.000 0.196 151 D C 1.794 178.129 176.300 0.059 0.000 0.985 151 D CA 1.646 55.685 54.000 0.065 0.000 0.826 151 D CB -0.699 40.124 40.800 0.038 0.000 0.978 151 D HN 0.577 nan 8.370 nan 0.000 0.456 152 E N 0.329 120.557 120.200 0.046 0.000 2.051 152 E HA -0.104 4.246 4.350 0.001 0.000 0.192 152 E C 2.449 179.039 176.600 -0.017 0.000 0.991 152 E CA 1.058 57.472 56.400 0.024 0.000 0.799 152 E CB -0.012 29.704 29.700 0.027 0.000 0.748 152 E HN 0.122 nan 8.360 nan 0.000 0.449 153 V N 0.919 120.814 119.914 -0.032 0.000 2.490 153 V HA -0.187 3.933 4.120 0.001 0.000 0.250 153 V C 2.297 178.154 176.094 -0.395 0.000 1.061 153 V CA 1.867 64.076 62.300 -0.152 0.000 1.064 153 V CB -0.887 30.895 31.823 -0.069 0.000 0.670 153 V HN 0.413 nan 8.190 nan 0.000 0.461 154 G N -0.261 108.352 108.800 -0.312 0.000 2.418 154 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 154 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 154 G C 1.749 176.612 174.900 -0.061 0.000 1.158 154 G CA 0.939 45.849 45.100 -0.315 0.000 0.771 154 G HN 0.601 nan 8.290 nan 0.000 0.545 155 A N 0.105 122.938 122.820 0.022 0.000 1.972 155 A HA 0.119 4.440 4.320 0.001 0.000 0.219 155 A C 2.318 179.896 177.584 -0.011 0.000 1.169 155 A CA 1.275 53.335 52.037 0.037 0.000 0.635 155 A CB -0.315 18.713 19.000 0.047 0.000 0.810 155 A HN 0.316 nan 8.150 nan 0.000 0.446 156 L N -0.513 120.686 121.223 -0.039 0.000 2.056 156 L HA -0.042 4.298 4.340 0.001 0.000 0.207 156 L C 2.887 179.783 176.870 0.042 0.000 1.078 156 L CA 1.816 56.674 54.840 0.030 0.000 0.749 156 L CB -0.832 41.197 42.059 -0.049 0.000 0.901 156 L HN 0.376 nan 8.230 nan 0.000 0.433 157 A N -1.778 120.960 122.820 -0.137 0.000 1.933 157 A HA -0.277 4.043 4.320 0.001 0.000 0.218 157 A C 2.386 179.941 177.584 -0.049 0.000 1.175 157 A CA 1.762 53.725 52.037 -0.123 0.000 0.628 157 A CB -0.906 17.929 19.000 -0.276 0.000 0.814 157 A HN 0.616 nan 8.150 nan 0.000 0.444 158 H N -0.486 118.454 119.070 -0.217 0.000 2.395 158 H HA -0.047 4.509 4.556 0.001 0.000 0.299 158 H C 2.317 177.519 175.328 -0.210 0.000 1.070 158 H CA 1.559 57.414 56.048 -0.321 0.000 1.356 158 H CB -0.103 29.162 29.762 -0.829 0.000 1.401 158 H HN 0.513 nan 8.280 nan 0.000 0.524 159 R N -0.230 120.179 120.500 -0.151 0.000 2.081 159 R HA -0.167 4.174 4.340 0.001 0.000 0.235 159 R C 1.274 177.371 176.300 -0.338 0.000 1.131 159 R CA 1.668 57.618 56.100 -0.249 0.000 0.960 159 R CB -0.193 29.978 30.300 -0.216 0.000 0.856 159 R HN 0.317 nan 8.270 nan 0.000 0.436 160 Y N -0.442 119.761 120.300 -0.161 0.000 2.466 160 Y HA 0.268 4.818 4.550 0.001 0.000 0.272 160 Y C 1.142 176.959 175.900 -0.138 0.000 1.169 160 Y CA 0.467 58.488 58.100 -0.131 0.000 1.285 160 Y CB 0.652 39.050 38.460 -0.105 0.000 1.078 160 Y HN 0.375 nan 8.280 nan 0.000 0.523 161 G N 1.033 109.790 108.800 -0.071 0.000 2.295 161 G HA2 -0.254 3.706 3.960 0.001 0.000 0.287 161 G HA3 -0.254 3.706 3.960 0.001 0.000 0.287 161 G C -0.107 174.767 174.900 -0.044 0.000 1.055 161 G CA -0.139 44.904 45.100 -0.094 0.000 0.922 161 G HN 0.070 nan 8.290 nan 0.000 0.503 162 K N -0.063 120.321 120.400 -0.027 0.000 2.123 162 K HA 0.618 4.939 4.320 0.001 0.000 0.248 162 K C 0.378 176.952 176.600 -0.043 0.000 0.969 162 K CA -0.556 55.705 56.287 -0.044 0.000 0.882 162 K CB 1.050 33.533 32.500 -0.028 0.000 1.080 162 K HN 0.082 nan 8.250 nan 0.000 0.441 163 T N 2.027 116.497 114.554 -0.141 0.000 2.749 163 T HA 0.112 4.463 4.350 0.001 0.000 0.295 163 T C -0.637 174.151 174.700 0.145 0.000 0.936 163 T CA -0.133 61.915 62.100 -0.086 0.000 1.060 163 T CB -0.158 68.457 68.868 -0.422 0.000 0.904 163 T HN 0.216 nan 8.240 nan 0.000 0.500 164 Y N 4.748 125.099 120.300 0.086 0.000 2.341 164 Y HA 0.530 5.081 4.550 0.001 0.000 0.340 164 Y C -0.519 175.496 175.900 0.192 0.000 0.997 164 Y CA -1.970 56.204 58.100 0.125 0.000 1.149 164 Y CB 0.224 38.751 38.460 0.111 0.000 1.171 164 Y HN 0.525 nan 8.280 nan 0.000 0.494 165 I N 6.733 127.394 120.570 0.151 0.000 2.378 165 I HA 0.431 4.601 4.170 0.001 0.000 0.291 165 I C -1.019 174.965 176.117 -0.223 0.000 0.992 165 I CA -0.987 60.325 61.300 0.020 0.000 1.154 165 I CB 1.665 39.720 38.000 0.092 0.000 1.315 165 I HN 0.223 nan 8.210 nan 0.000 0.448 166 V N 4.593 124.359 119.914 -0.246 0.000 2.531 166 V HA 0.225 4.345 4.120 0.001 0.000 0.301 166 V C -0.591 175.446 176.094 -0.095 0.000 1.034 166 V CA -0.590 61.566 62.300 -0.240 0.000 0.865 166 V CB 2.090 33.690 31.823 -0.372 0.000 0.995 166 V HN 0.654 nan 8.190 nan 0.000 0.424 167 D N 4.315 124.694 120.400 -0.035 0.000 2.441 167 D HA 0.570 5.211 4.640 0.001 0.000 0.221 167 D C 0.098 176.406 176.300 0.014 0.000 1.156 167 D CA 0.173 54.160 54.000 -0.022 0.000 0.896 167 D CB 1.321 42.121 40.800 -0.000 0.000 1.028 167 D HN 0.695 nan 8.370 nan 0.000 0.509 171 S N 0.177 115.909 115.700 0.053 0.000 2.882 171 S HA 0.417 4.887 4.470 0.001 0.000 0.258 171 S C 0.043 174.753 174.600 0.183 0.000 1.081 171 S CA -0.215 58.027 58.200 0.071 0.000 0.886 171 S CB -0.386 62.782 63.200 -0.053 0.000 0.855 171 S HN 0.492 nan 8.310 nan 0.000 0.467 172 F N 4.309 124.323 119.950 0.107 0.000 2.602 172 F HA 0.477 5.004 4.527 0.001 0.000 0.385 172 F C 1.464 177.352 175.800 0.146 0.000 1.063 172 F CA 1.222 59.301 58.000 0.133 0.000 1.233 172 F CB 0.080 39.178 39.000 0.164 0.000 1.067 172 F HN 0.610 nan 8.300 nan 0.000 0.564 173 G N 3.651 112.097 108.800 -0.591 0.000 2.232 173 G HA2 -0.228 3.732 3.960 0.001 0.000 0.226 173 G HA3 -0.228 3.732 3.960 0.001 0.000 0.226 173 G C 0.957 175.743 174.900 -0.189 0.000 0.996 173 G CA 0.094 44.918 45.100 -0.460 0.000 0.626 173 G HN 1.460 nan 8.290 nan 0.000 0.509 174 G N -0.440 108.334 108.800 -0.043 0.000 3.079 174 G HA2 0.569 4.529 3.960 0.001 0.000 0.233 174 G HA3 0.569 4.529 3.960 0.001 0.000 0.233 174 G C 0.263 175.219 174.900 0.094 0.000 1.062 174 G CA 0.340 45.480 45.100 0.066 0.000 0.809 174 G HN 0.593 nan 8.290 nan 0.000 0.535 175 I N 1.284 121.842 120.570 -0.019 0.000 2.499 175 I HA 0.310 4.480 4.170 0.001 0.000 0.288 175 I C -2.383 173.620 176.117 -0.190 0.000 1.048 175 I CA -1.990 59.205 61.300 -0.176 0.000 1.062 175 I CB 2.619 40.611 38.000 -0.013 0.000 1.238 175 I HN -0.149 nan 8.210 nan 0.000 0.426 179 I N 0.758 121.221 120.570 -0.179 0.000 2.423 179 I HA -0.120 4.050 4.170 0.001 0.000 0.254 179 I C 1.852 177.853 176.117 -0.193 0.000 1.151 179 I CA 1.486 62.674 61.300 -0.186 0.000 1.421 179 I CB -0.272 37.600 38.000 -0.212 0.000 1.079 179 I HN 0.222 nan 8.210 nan 0.000 0.431 180 A N 1.668 124.297 122.820 -0.318 0.000 1.873 180 A HA 0.091 4.411 4.320 0.001 0.000 0.215 180 A C 2.588 180.047 177.584 -0.207 0.000 1.186 180 A CA 1.696 53.643 52.037 -0.150 0.000 0.616 180 A CB -0.994 17.918 19.000 -0.147 0.000 0.823 180 A HN 0.569 nan 8.150 nan 0.000 0.442 181 A N -0.572 122.102 122.820 -0.243 0.000 2.019 181 A HA 0.074 4.394 4.320 0.001 0.000 0.219 181 A C 1.907 179.210 177.584 -0.468 0.000 1.164 181 A CA 1.246 53.087 52.037 -0.327 0.000 0.644 181 A CB -0.478 18.407 19.000 -0.192 0.000 0.805 181 A HN 0.460 nan 8.150 nan 0.000 0.449 182 L N -1.480 119.576 121.223 -0.278 0.000 2.591 182 L HA 0.070 4.411 4.340 0.001 0.000 0.228 182 L C 0.185 177.075 176.870 0.033 0.000 1.133 182 L CA -0.033 54.735 54.840 -0.120 0.000 0.880 182 L CB -0.448 41.603 42.059 -0.013 0.000 1.033 182 L HN 0.540 nan 8.230 nan 0.000 0.450 183 H N -0.986 118.151 119.070 0.112 0.000 2.862 183 H HA -0.119 4.437 4.556 0.001 0.000 0.290 183 H C 0.215 175.727 175.328 0.308 0.000 1.211 183 H CA 0.528 56.681 56.048 0.173 0.000 1.140 183 H CB -2.070 27.770 29.762 0.131 0.000 1.341 183 H HN 0.311 nan 8.280 nan 0.000 0.392 184 I N 1.349 122.103 120.570 0.306 0.000 2.365 184 I HA 0.037 4.208 4.170 0.001 0.000 0.291 184 I C 1.289 177.514 176.117 0.181 0.000 1.004 184 I CA 0.019 61.443 61.300 0.206 0.000 1.311 184 I CB 1.071 39.060 38.000 -0.018 0.000 1.401 184 I HN 0.014 nan 8.210 nan 0.000 0.491 185 D N 4.619 125.080 120.400 0.102 0.000 2.338 185 D HA 0.027 4.667 4.640 0.001 0.000 0.208 185 D C -0.548 175.491 176.300 -0.435 0.000 0.997 185 D CA 1.211 55.126 54.000 -0.142 0.000 0.880 185 D CB 0.519 41.252 40.800 -0.111 0.000 0.980 185 D HN 0.369 nan 8.370 nan 0.000 0.509 186 Y N 0.590 120.890 120.300 0.000 0.000 2.322 186 Y HA 0.341 4.891 4.550 0.000 0.000 0.324 186 Y C -0.726 175.125 175.900 -0.083 0.000 1.027 186 Y CA -0.914 57.166 58.100 -0.033 0.000 1.179 186 Y CB 1.687 40.134 38.460 -0.022 0.000 1.136 186 Y HN -0.238 nan 8.280 nan 0.000 0.449 187 L N 5.508 126.743 121.223 0.020 0.000 2.265 187 L HA 0.656 4.997 4.340 0.001 0.000 0.289 187 L C -1.030 175.783 176.870 -0.096 0.000 1.033 187 L CA -0.293 54.498 54.840 -0.082 0.000 0.814 187 L CB 0.315 42.272 42.059 -0.169 0.000 1.203 187 L HN 0.505 nan 8.230 nan 0.000 0.423 188 I N 4.166 124.669 120.570 -0.111 0.000 2.392 188 I HA 0.582 4.752 4.170 0.001 0.000 0.295 188 I C 0.203 176.157 176.117 -0.271 0.000 0.985 188 I CA -0.210 60.989 61.300 -0.169 0.000 1.221 188 I CB 1.690 39.623 38.000 -0.112 0.000 1.366 188 I HN 0.636 nan 8.210 nan 0.000 0.467 189 S N 3.086 118.459 115.700 -0.544 0.000 2.625 189 S HA 0.503 4.974 4.470 0.001 0.000 0.271 189 S C -0.988 173.079 174.600 -0.889 0.000 1.161 189 S CA -0.470 57.383 58.200 -0.578 0.000 0.820 189 S CB 2.034 65.052 63.200 -0.303 0.000 1.137 189 S HN 0.628 nan 8.310 nan 0.000 0.470 190 S N 0.528 115.952 115.700 -0.461 0.000 2.654 190 S HA 0.703 5.173 4.470 0.001 0.000 0.283 190 S C 0.926 175.449 174.600 -0.128 0.000 1.180 190 S CA 0.084 58.077 58.200 -0.345 0.000 1.021 190 S CB 1.189 64.283 63.200 -0.176 0.000 1.018 190 S HN 1.030 nan 8.310 nan 0.000 0.532 191 A N 2.326 125.019 122.820 -0.212 0.000 2.132 191 A HA 0.144 4.465 4.320 0.001 0.000 0.213 191 A C 1.177 178.858 177.584 0.162 0.000 1.154 191 A CA 0.439 52.417 52.037 -0.097 0.000 0.753 191 A CB -0.339 18.136 19.000 -0.875 0.000 0.826 191 A HN 0.906 nan 8.150 nan 0.000 0.469 192 N N -0.816 117.907 118.700 0.039 0.000 2.389 192 N HA 0.176 4.917 4.740 0.001 0.000 0.260 192 N C 0.092 175.632 175.510 0.051 0.000 1.191 192 N CA -0.180 52.910 53.050 0.067 0.000 0.885 192 N CB 0.564 39.064 38.487 0.022 0.000 1.162 192 N HN 0.346 nan 8.380 nan 0.000 0.512 193 K N -0.148 120.298 120.400 0.077 0.000 4.563 193 K HA 0.315 4.635 4.320 0.001 0.000 0.275 193 K C 1.197 177.859 176.600 0.103 0.000 1.045 193 K CA -0.213 56.100 56.287 0.043 0.000 1.901 193 K CB -0.266 32.236 32.500 0.003 0.000 3.095 193 K HN -0.038 nan 8.250 nan 0.000 0.770 194 C N 2.140 121.522 119.300 0.136 0.000 2.403 194 C HA -0.062 4.398 4.460 0.001 0.000 0.279 194 C C 2.493 177.585 174.990 0.170 0.000 1.269 194 C CA 0.513 59.669 59.018 0.230 0.000 1.774 194 C CB -0.894 26.978 27.740 0.220 0.000 1.993 194 C HN 0.432 nan 8.230 nan 0.000 0.496 195 I N -0.230 120.440 120.570 0.166 0.000 2.676 195 I HA -0.101 4.069 4.170 0.001 0.000 0.259 195 I C 1.339 177.511 176.117 0.091 0.000 1.194 195 I CA 1.311 62.678 61.300 0.111 0.000 1.473 195 I CB -1.258 36.895 38.000 0.255 0.000 1.096 195 I HN 0.520 nan 8.210 nan 0.000 0.443 196 Q N -0.143 119.743 119.800 0.144 0.000 2.504 196 Q HA -0.144 4.196 4.340 0.001 0.000 0.274 196 Q C 0.696 176.778 176.000 0.136 0.000 1.103 196 Q CA 0.357 56.235 55.803 0.124 0.000 0.962 196 Q CB -2.063 26.738 28.738 0.106 0.000 1.322 196 Q HN 0.598 nan 8.270 nan 0.000 0.500 197 G N -0.052 108.876 108.800 0.212 0.000 2.543 197 G HA2 0.677 4.637 3.960 0.001 0.000 0.267 197 G HA3 0.677 4.637 3.960 0.001 0.000 0.267 197 G C 0.155 175.177 174.900 0.203 0.000 1.406 197 G CA 0.032 45.295 45.100 0.272 0.000 1.048 197 G HN 0.453 nan 8.290 nan 0.000 0.548 198 V N -2.723 117.318 119.914 0.211 0.000 2.975 198 V HA 0.721 4.841 4.120 0.001 0.000 0.318 198 V C -2.580 173.571 176.094 0.095 0.000 1.077 198 V CA -2.325 60.059 62.300 0.140 0.000 1.000 198 V CB 1.547 33.458 31.823 0.148 0.000 1.066 198 V HN 0.501 nan 8.190 nan 0.000 0.452 199 P HA 0.547 nan 4.420 nan 0.000 0.272 199 P C 0.660 177.989 177.300 0.048 0.000 1.230 199 P CA 1.006 64.107 63.100 0.002 0.000 0.788 199 P CB 1.058 32.762 31.700 0.007 0.000 0.949 200 G N -0.278 108.538 108.800 0.027 0.000 3.685 200 G HA2 0.067 4.028 3.960 0.001 0.000 0.215 200 G HA3 0.067 4.028 3.960 0.001 0.000 0.215 200 G C -0.530 174.511 174.900 0.236 0.000 0.987 200 G CA -0.033 45.157 45.100 0.150 0.000 0.884 200 G HN 0.561 nan 8.290 nan 0.000 0.406 201 F N -0.308 119.653 119.950 0.019 0.000 2.741 201 F HA 0.937 5.464 4.527 0.001 0.000 0.313 201 F C -0.378 175.435 175.800 0.021 0.000 1.153 201 F CA -1.298 56.740 58.000 0.064 0.000 0.931 201 F CB 0.961 40.105 39.000 0.240 0.000 1.335 201 F HN 0.764 nan 8.300 nan 0.000 0.460 202 A N 0.793 123.619 122.820 0.009 0.000 2.437 202 A HA 0.988 5.308 4.320 0.001 0.000 0.288 202 A C -1.698 175.941 177.584 0.092 0.000 1.201 202 A CA -0.598 51.319 52.037 -0.200 0.000 0.795 202 A CB 1.583 20.470 19.000 -0.188 0.000 1.359 202 A HN 1.421 nan 8.150 nan 0.000 0.435 203 F N -2.668 117.269 119.950 -0.020 0.000 2.662 203 F HA 0.793 5.320 4.527 0.000 0.000 0.312 203 F C -1.287 174.500 175.800 -0.022 0.000 1.113 203 F CA -1.299 56.712 58.000 0.018 0.000 0.951 203 F CB 1.284 40.305 39.000 0.035 0.000 1.344 203 F HN 0.357 nan 8.300 nan 0.000 0.462 204 V N 2.589 122.649 119.914 0.244 0.000 2.623 204 V HA 0.472 4.593 4.120 0.001 0.000 0.304 204 V C -0.541 175.635 176.094 0.136 0.000 1.054 204 V CA -0.708 61.671 62.300 0.131 0.000 0.882 204 V CB 1.898 33.784 31.823 0.104 0.000 1.002 204 V HN 0.724 nan 8.190 nan 0.000 0.424 205 I N 4.183 124.798 120.570 0.075 0.000 2.330 205 I HA 0.789 4.960 4.170 0.001 0.000 0.289 205 I C 0.322 176.444 176.117 0.009 0.000 1.001 205 I CA -0.216 61.100 61.300 0.027 0.000 1.193 205 I CB 1.552 39.522 38.000 -0.049 0.000 1.345 205 I HN 0.721 nan 8.210 nan 0.000 0.461 206 A N 5.609 128.386 122.820 -0.071 0.000 2.423 206 A HA 0.737 5.058 4.320 0.001 0.000 0.304 206 A C -0.445 176.859 177.584 -0.467 0.000 1.104 206 A CA -0.853 51.002 52.037 -0.304 0.000 0.757 206 A CB 1.385 20.088 19.000 -0.495 0.000 1.313 206 A HN 0.737 nan 8.150 nan 0.000 0.423 207 R N 0.746 120.782 120.500 -0.773 0.000 2.351 207 R HA 0.139 4.479 4.340 0.001 0.000 0.318 207 R C 0.859 176.757 176.300 -0.669 0.000 1.055 207 R CA 0.568 56.056 56.100 -1.021 0.000 0.968 207 R CB 0.163 29.982 30.300 -0.802 0.000 0.974 207 R HN 0.907 nan 8.270 nan 0.000 0.439 208 E N 2.986 122.864 120.200 -0.536 0.000 2.085 208 E HA -0.354 3.996 4.350 0.001 0.000 0.194 208 E C 1.296 177.713 176.600 -0.305 0.000 0.994 208 E CA 1.676 57.826 56.400 -0.417 0.000 0.801 208 E CB 0.140 29.734 29.700 -0.177 0.000 0.743 208 E HN 0.814 nan 8.360 nan 0.000 0.453 209 Q N -0.028 119.632 119.800 -0.232 0.000 2.197 209 Q HA -0.223 4.118 4.340 0.001 0.000 0.207 209 Q C 1.850 177.776 176.000 -0.124 0.000 0.984 209 Q CA 1.519 57.242 55.803 -0.134 0.000 0.869 209 Q CB 0.165 28.833 28.738 -0.117 0.000 0.906 209 Q HN 0.044 nan 8.270 nan 0.000 0.426 210 K N 0.286 120.567 120.400 -0.199 0.000 2.021 210 K HA -0.051 4.269 4.320 0.001 0.000 0.205 210 K C 2.100 178.679 176.600 -0.035 0.000 1.047 210 K CA 0.598 56.819 56.287 -0.110 0.000 0.943 210 K CB -0.553 31.831 32.500 -0.194 0.000 0.725 210 K HN 0.316 nan 8.250 nan 0.000 0.439 211 L N 1.100 122.207 121.223 -0.192 0.000 2.079 211 L HA -0.156 4.184 4.340 0.001 0.000 0.210 211 L C 2.163 179.012 176.870 -0.035 0.000 1.081 211 L CA 1.304 56.057 54.840 -0.144 0.000 0.752 211 L CB -0.420 41.290 42.059 -0.581 0.000 0.896 211 L HN 0.105 nan 8.230 nan 0.000 0.433 212 A N -0.573 122.198 122.820 -0.083 0.000 2.186 212 A HA -0.081 4.239 4.320 0.001 0.000 0.219 212 A C 1.909 179.624 177.584 0.218 0.000 1.159 212 A CA 1.454 53.646 52.037 0.260 0.000 0.680 212 A CB -0.526 18.602 19.000 0.214 0.000 0.787 212 A HN 0.510 nan 8.150 nan 0.000 0.467 213 A N -2.215 120.640 122.820 0.059 0.000 2.423 213 A HA 0.335 4.655 4.320 0.001 0.000 0.246 213 A C 1.069 178.498 177.584 -0.260 0.000 1.278 213 A CA 0.374 52.379 52.037 -0.053 0.000 0.903 213 A CB -0.654 18.348 19.000 0.003 0.000 0.997 213 A HN 0.474 nan 8.150 nan 0.000 0.510 214 C N 0.409 119.526 119.300 -0.306 0.000 2.688 214 C HA 0.223 4.683 4.460 0.001 0.000 0.297 214 C C 1.011 175.477 174.990 -0.873 0.000 1.308 214 C CA -0.596 58.021 59.018 -0.668 0.000 1.726 214 C CB -1.825 25.855 27.740 -0.100 0.000 1.982 214 C HN 0.567 nan 8.230 nan 0.000 0.604 215 K N 1.012 120.710 120.400 -1.170 0.000 2.451 215 K HA 0.348 4.668 4.320 0.001 0.000 0.280 215 K C 1.305 177.626 176.600 -0.465 0.000 1.020 215 K CA 1.242 56.864 56.287 -1.107 0.000 1.008 215 K CB 0.076 31.967 32.500 -1.014 0.000 0.917 215 K HN 0.475 nan 8.250 nan 0.000 0.478 216 G N 3.179 111.855 108.800 -0.207 0.000 2.205 216 G HA2 -0.311 3.649 3.960 0.001 0.000 0.261 216 G HA3 -0.311 3.649 3.960 0.001 0.000 0.261 216 G C 0.692 175.640 174.900 0.081 0.000 0.980 216 G CA 0.685 45.761 45.100 -0.039 0.000 0.632 216 G HN 0.953 nan 8.290 nan 0.000 0.533 217 H N 0.173 119.216 119.070 -0.046 0.000 2.357 217 H HA 0.151 4.708 4.556 0.001 0.000 0.301 217 H C 2.023 177.346 175.328 -0.009 0.000 1.082 217 H CA 0.837 56.868 56.048 -0.027 0.000 1.342 217 H CB 0.105 29.849 29.762 -0.029 0.000 1.389 217 H HN 0.408 nan 8.280 nan 0.000 0.511 218 S N 0.353 116.142 115.700 0.149 0.000 2.549 218 S HA 0.053 4.524 4.470 0.001 0.000 0.279 218 S C 1.096 175.740 174.600 0.073 0.000 1.321 218 S CA -0.527 57.730 58.200 0.094 0.000 1.054 218 S CB 0.677 63.939 63.200 0.104 0.000 0.899 218 S HN 0.319 nan 8.310 nan 0.000 0.497 219 R N 2.182 122.711 120.500 0.049 0.000 2.334 219 R HA 0.139 4.479 4.340 0.001 0.000 0.216 219 R C 0.260 176.589 176.300 0.048 0.000 0.905 219 R CA 0.007 56.132 56.100 0.041 0.000 1.064 219 R CB 0.306 30.619 30.300 0.022 0.000 1.046 219 R HN 0.481 nan 8.270 nan 0.000 0.508 220 S N 0.730 116.465 115.700 0.059 0.000 2.437 220 S HA 0.171 4.641 4.470 0.001 0.000 0.305 220 S C 0.679 175.346 174.600 0.113 0.000 1.109 220 S CA -0.684 57.559 58.200 0.072 0.000 1.099 220 S CB 1.363 64.596 63.200 0.056 0.000 1.004 220 S HN 0.150 nan 8.310 nan 0.000 0.475 221 L N 5.538 126.843 121.223 0.137 0.000 2.023 221 L HA 0.104 4.445 4.340 0.001 0.000 0.205 221 L C 2.327 179.368 176.870 0.284 0.000 1.073 221 L CA 2.017 56.979 54.840 0.204 0.000 0.745 221 L CB -1.131 41.061 42.059 0.221 0.000 0.900 221 L HN 0.743 nan 8.230 nan 0.000 0.435 222 S N -0.266 115.610 115.700 0.294 0.000 2.370 222 S HA -0.102 4.369 4.470 0.001 0.000 0.226 222 S C 1.586 176.353 174.600 0.277 0.000 1.033 222 S CA 1.611 60.036 58.200 0.375 0.000 1.011 222 S CB -0.386 62.971 63.200 0.261 0.000 0.852 222 S HN 0.441 nan 8.310 nan 0.000 0.457 223 L N 1.358 122.692 121.223 0.185 0.000 2.791 223 L HA 0.261 4.601 4.340 0.001 0.000 0.239 223 L C 0.063 177.009 176.870 0.126 0.000 1.203 223 L CA -0.191 54.738 54.840 0.148 0.000 1.002 223 L CB -0.140 41.973 42.059 0.090 0.000 1.295 223 L HN 0.064 nan 8.230 nan 0.000 0.504 224 D N 1.245 121.729 120.400 0.139 0.000 2.416 224 D HA 0.012 4.652 4.640 0.001 0.000 0.240 224 D C 0.991 177.376 176.300 0.141 0.000 1.250 224 D CA -0.082 54.002 54.000 0.140 0.000 0.967 224 D CB 1.152 42.043 40.800 0.152 0.000 1.059 224 D HN 0.026 nan 8.370 nan 0.000 0.512 225 L N 5.476 126.782 121.223 0.138 0.000 2.079 225 L HA -0.176 4.165 4.340 0.001 0.000 0.210 225 L C 1.759 178.739 176.870 0.183 0.000 1.081 225 L CA 1.618 56.539 54.840 0.135 0.000 0.752 225 L CB -0.810 41.313 42.059 0.108 0.000 0.896 225 L HN 0.557 nan 8.230 nan 0.000 0.433 226 Y N -0.281 120.092 120.300 0.122 0.000 2.114 226 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 226 Y C 2.387 178.401 175.900 0.189 0.000 1.143 226 Y CA 1.912 60.126 58.100 0.189 0.000 1.135 226 Y CB -0.533 37.992 38.460 0.109 0.000 0.980 226 Y HN 0.192 nan 8.280 nan 0.000 0.499 227 A N 0.019 122.961 122.820 0.204 0.000 1.908 227 A HA -0.286 4.034 4.320 0.001 0.000 0.218 227 A C 2.155 179.692 177.584 -0.078 0.000 1.181 227 A CA 1.990 54.063 52.037 0.060 0.000 0.627 227 A CB -0.989 18.080 19.000 0.114 0.000 0.818 227 A HN 0.632 nan 8.150 nan 0.000 0.445 228 Q N -1.412 118.368 119.800 -0.034 0.000 2.050 228 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 228 Q C 1.784 177.723 176.000 -0.103 0.000 0.980 228 Q CA 2.306 58.058 55.803 -0.084 0.000 0.840 228 Q CB -0.484 28.237 28.738 -0.028 0.000 0.898 228 Q HN 0.768 nan 8.270 nan 0.000 0.424 229 W N 0.621 121.777 121.300 -0.241 0.000 2.355 229 W HA -0.132 4.529 4.660 0.001 0.000 0.309 229 W C 1.928 178.257 176.519 -0.316 0.000 1.206 229 W CA 1.505 58.689 57.345 -0.269 0.000 1.284 229 W CB -0.274 29.038 29.460 -0.246 0.000 1.145 229 W HN 0.035 nan 8.180 nan 0.000 0.502 230 R N 0.507 120.631 120.500 -0.627 0.000 2.091 230 R HA -0.166 4.174 4.340 0.001 0.000 0.238 230 R C 1.607 177.587 176.300 -0.534 0.000 1.136 230 R CA 1.213 56.838 56.100 -0.792 0.000 0.959 230 R CB -1.765 28.165 30.300 -0.617 0.000 0.856 230 R HN 0.252 nan 8.270 nan 0.000 0.437 234 D N 0.945 121.091 120.400 -0.423 0.000 2.289 234 D HA 0.056 4.696 4.640 0.001 0.000 0.207 234 D C 0.300 176.406 176.300 -0.322 0.000 0.966 234 D CA 0.657 54.456 54.000 -0.335 0.000 0.868 234 D CB -0.073 40.571 40.800 -0.260 0.000 0.943 234 D HN 0.140 nan 8.370 nan 0.000 0.514 235 N N 0.340 118.863 118.700 -0.295 0.000 2.480 235 N HA 0.049 4.790 4.740 0.001 0.000 0.281 235 N C -0.837 174.588 175.510 -0.142 0.000 1.381 235 N CA -0.291 52.635 53.050 -0.206 0.000 0.903 235 N CB 0.249 38.674 38.487 -0.104 0.000 1.274 235 N HN 0.019 nan 8.380 nan 0.000 0.505 236 H N 0.054 119.031 119.070 -0.155 0.000 2.692 236 H HA -0.188 4.369 4.556 0.000 0.000 0.316 236 H C 1.381 176.617 175.328 -0.154 0.000 1.176 236 H CA 1.183 57.142 56.048 -0.149 0.000 1.142 236 H CB -1.405 28.271 29.762 -0.143 0.000 1.475 236 H HN 0.704 nan 8.280 nan 0.000 0.423 237 G N -0.418 108.310 108.800 -0.120 0.000 2.195 237 G HA2 -0.341 3.619 3.960 0.001 0.000 0.246 237 G HA3 -0.341 3.619 3.960 0.001 0.000 0.246 237 G C 0.441 175.260 174.900 -0.136 0.000 0.984 237 G CA 0.513 45.517 45.100 -0.159 0.000 0.633 237 G HN 0.629 nan 8.290 nan 0.000 0.525 238 K N 0.172 120.544 120.400 -0.047 0.000 2.550 238 K HA 0.167 4.487 4.320 0.001 0.000 0.280 238 K C -0.182 176.467 176.600 0.081 0.000 0.987 238 K CA -0.138 56.197 56.287 0.080 0.000 1.048 238 K CB 0.062 32.590 32.500 0.047 0.000 0.879 238 K HN 0.221 nan 8.250 nan 0.000 0.491 239 W N 4.282 125.573 121.300 -0.014 0.000 2.365 239 W HA 0.294 4.954 4.660 0.000 0.000 0.316 239 W C 1.276 177.753 176.519 -0.069 0.000 1.164 239 W CA -0.681 56.641 57.345 -0.038 0.000 1.204 239 W CB 0.700 30.173 29.460 0.023 0.000 1.213 239 W HN 0.696 nan 8.180 nan 0.000 0.539 240 R N 1.067 121.560 120.500 -0.012 0.000 2.096 240 R HA -0.133 4.208 4.340 0.001 0.000 0.240 240 R C 0.098 176.348 176.300 -0.083 0.000 1.139 240 R CA 1.232 57.185 56.100 -0.244 0.000 0.952 240 R CB -0.345 29.507 30.300 -0.748 0.000 0.854 240 R HN 0.224 nan 8.270 nan 0.000 0.436 241 F N -0.823 119.253 119.950 0.210 0.000 2.585 241 F HA 0.279 4.806 4.527 0.000 0.000 0.350 241 F C 0.743 176.613 175.800 0.116 0.000 1.074 241 F CA -1.677 56.412 58.000 0.150 0.000 1.032 241 F CB -0.031 39.049 39.000 0.133 0.000 1.330 241 F HN -0.299 nan 8.300 nan 0.000 0.495 242 T N 1.328 116.040 114.554 0.263 0.000 2.933 242 T HA 0.317 4.667 4.350 0.001 0.000 0.306 242 T C 0.059 174.719 174.700 -0.066 0.000 1.045 242 T CA 0.006 62.143 62.100 0.062 0.000 1.143 242 T CB -0.172 68.717 68.868 0.035 0.000 1.003 242 T HN 0.659 nan 8.240 nan 0.000 0.540 243 S N 3.471 118.971 115.700 -0.332 0.000 2.578 243 S HA 0.579 5.049 4.470 0.001 0.000 0.301 243 S C -2.757 171.557 174.600 -0.476 0.000 1.091 243 S CA -1.787 55.969 58.200 -0.740 0.000 1.032 243 S CB 1.757 63.837 63.200 -1.867 0.000 1.064 243 S HN 0.476 nan 8.310 nan 0.000 0.508 244 P HA 0.131 nan 4.420 nan 0.000 0.237 244 P C 1.321 178.551 177.300 -0.116 0.000 1.788 244 P CA -0.186 62.839 63.100 -0.126 0.000 1.061 244 P CB -0.410 31.295 31.700 0.008 0.000 1.967 245 T N -1.263 113.161 114.554 -0.217 0.000 2.649 245 T HA -0.303 4.048 4.350 0.001 0.000 0.268 245 T C 1.605 176.244 174.700 -0.102 0.000 1.036 245 T CA 1.383 63.329 62.100 -0.256 0.000 1.157 245 T CB -1.288 67.211 68.868 -0.614 0.000 0.861 245 T HN 0.370 nan 8.240 nan 0.000 0.445 246 H N 1.509 120.592 119.070 0.020 0.000 2.387 246 H HA -0.042 4.514 4.556 0.000 0.000 0.299 246 H C 2.966 178.386 175.328 0.152 0.000 1.090 246 H CA 2.009 58.113 56.048 0.093 0.000 1.332 246 H CB -0.668 29.132 29.762 0.063 0.000 1.386 246 H HN 0.726 nan 8.280 nan 0.000 0.516 247 T N -1.039 113.683 114.554 0.279 0.000 2.951 247 T HA -0.026 4.325 4.350 0.001 0.000 0.268 247 T C 2.231 177.191 174.700 0.433 0.000 1.073 247 T CA 0.822 63.121 62.100 0.331 0.000 1.134 247 T CB -0.720 68.352 68.868 0.341 0.000 0.884 247 T HN 0.043 nan 8.240 nan 0.000 0.479 248 V N 1.042 121.131 119.914 0.292 0.000 2.453 248 V HA -0.002 4.118 4.120 0.001 0.000 0.247 248 V C 2.617 178.903 176.094 0.320 0.000 1.048 248 V CA 0.991 63.440 62.300 0.249 0.000 1.049 248 V CB -0.700 31.165 31.823 0.070 0.000 0.672 248 V HN 0.327 nan 8.190 nan 0.000 0.457 249 L N 0.518 121.897 121.223 0.261 0.000 2.093 249 L HA -0.060 4.280 4.340 0.001 0.000 0.208 249 L C 2.596 179.611 176.870 0.242 0.000 1.085 249 L CA 2.178 57.151 54.840 0.221 0.000 0.755 249 L CB -1.268 40.910 42.059 0.198 0.000 0.904 249 L HN 0.289 nan 8.230 nan 0.000 0.435 250 A N -1.458 121.532 122.820 0.284 0.000 1.933 250 A HA -0.262 4.058 4.320 0.001 0.000 0.218 250 A C 2.273 180.037 177.584 0.300 0.000 1.175 250 A CA 1.566 53.763 52.037 0.267 0.000 0.628 250 A CB -0.915 18.247 19.000 0.270 0.000 0.814 250 A HN 0.374 nan 8.150 nan 0.000 0.444 251 F N 0.864 120.966 119.950 0.252 0.000 2.146 251 F HA -0.025 4.503 4.527 0.001 0.000 0.298 251 F C 2.555 178.461 175.800 0.176 0.000 1.096 251 F CA 0.888 59.047 58.000 0.264 0.000 1.275 251 F CB -0.481 38.808 39.000 0.481 0.000 1.008 251 F HN 0.251 nan 8.300 nan 0.000 0.480 252 A N -0.351 122.596 122.820 0.212 0.000 1.908 252 A HA -0.289 4.031 4.320 0.001 0.000 0.218 252 A C 2.094 179.665 177.584 -0.022 0.000 1.181 252 A CA 1.962 54.033 52.037 0.057 0.000 0.627 252 A CB -0.955 18.098 19.000 0.088 0.000 0.818 252 A HN 0.490 nan 8.150 nan 0.000 0.445 253 Q N -0.228 119.590 119.800 0.029 0.000 2.119 253 Q HA 0.042 4.382 4.340 0.001 0.000 0.201 253 Q C 2.028 178.009 176.000 -0.031 0.000 0.972 253 Q CA 2.010 57.823 55.803 0.016 0.000 0.847 253 Q CB -0.654 28.125 28.738 0.068 0.000 0.903 253 Q HN 0.543 nan 8.270 nan 0.000 0.433 254 A N 0.185 122.969 122.820 -0.060 0.000 1.902 254 A HA -0.130 4.190 4.320 0.001 0.000 0.217 254 A C 2.123 179.589 177.584 -0.196 0.000 1.181 254 A CA 1.382 53.357 52.037 -0.104 0.000 0.623 254 A CB -0.770 18.168 19.000 -0.103 0.000 0.818 254 A HN 0.455 nan 8.150 nan 0.000 0.443 255 L N -0.791 120.238 121.223 -0.323 0.000 2.083 255 L HA -0.211 4.130 4.340 0.001 0.000 0.209 255 L C 2.590 179.366 176.870 -0.156 0.000 1.083 255 L CA 1.705 56.368 54.840 -0.295 0.000 0.752 255 L CB -0.392 41.467 42.059 -0.333 0.000 0.899 255 L HN 0.379 nan 8.230 nan 0.000 0.433 256 K N -0.032 120.302 120.400 -0.110 0.000 2.057 256 K HA -0.189 4.132 4.320 0.001 0.000 0.207 256 K C 1.953 178.521 176.600 -0.054 0.000 1.049 256 K CA 1.387 57.635 56.287 -0.066 0.000 0.931 256 K CB -0.095 32.380 32.500 -0.041 0.000 0.714 256 K HN 0.337 nan 8.250 nan 0.000 0.440 257 E N 0.647 120.819 120.200 -0.047 0.000 2.204 257 E HA -0.162 4.188 4.350 0.001 0.000 0.194 257 E C 1.854 178.431 176.600 -0.039 0.000 0.989 257 E CA 0.477 56.862 56.400 -0.026 0.000 0.824 257 E CB 0.043 29.742 29.700 -0.001 0.000 0.756 257 E HN 0.102 nan 8.360 nan 0.000 0.477 258 L N 0.757 121.937 121.223 -0.072 0.000 2.044 258 L HA -0.036 4.304 4.340 0.001 0.000 0.205 258 L C 2.150 178.970 176.870 -0.084 0.000 1.075 258 L CA 1.959 56.745 54.840 -0.092 0.000 0.747 258 L CB -0.699 41.281 42.059 -0.131 0.000 0.903 258 L HN 0.009 nan 8.230 nan 0.000 0.435 259 A N -0.405 122.367 122.820 -0.079 0.000 1.902 259 A HA -0.254 4.067 4.320 0.001 0.000 0.217 259 A C 2.357 179.912 177.584 -0.047 0.000 1.181 259 A CA 1.976 53.974 52.037 -0.065 0.000 0.623 259 A CB -0.662 18.302 19.000 -0.059 0.000 0.818 259 A HN 0.426 nan 8.150 nan 0.000 0.443 260 K N 0.271 120.648 120.400 -0.038 0.000 2.097 260 K HA -0.158 4.163 4.320 0.001 0.000 0.206 260 K C 1.892 178.480 176.600 -0.020 0.000 1.049 260 K CA 1.937 58.209 56.287 -0.024 0.000 0.933 260 K CB -0.314 32.176 32.500 -0.016 0.000 0.717 260 K HN 0.632 nan 8.250 nan 0.000 0.442 261 E N -1.491 118.695 120.200 -0.023 0.000 2.268 261 E HA -0.095 4.255 4.350 0.001 0.000 0.195 261 E C 0.329 176.911 176.600 -0.030 0.000 0.995 261 E CA 1.001 57.391 56.400 -0.017 0.000 0.836 261 E CB 0.030 29.715 29.700 -0.026 0.000 0.763 261 E HN 0.480 nan 8.360 nan 0.000 0.491 262 G N -0.762 108.013 108.800 -0.041 0.000 2.155 262 G HA2 -0.014 3.947 3.960 0.001 0.000 0.130 262 G HA3 -0.014 3.947 3.960 0.001 0.000 0.130 262 G C 0.496 175.362 174.900 -0.057 0.000 1.027 262 G CA -0.131 44.944 45.100 -0.041 0.000 0.705 262 G HN 0.803 nan 8.290 nan 0.000 0.496 263 G N -1.661 107.095 108.800 -0.075 0.000 2.741 263 G HA2 0.038 3.998 3.960 0.001 0.000 0.222 263 G HA3 0.038 3.998 3.960 0.001 0.000 0.222 263 G C 1.011 175.841 174.900 -0.117 0.000 1.364 263 G CA 0.171 45.214 45.100 -0.095 0.000 0.866 263 G HN 1.254 nan 8.290 nan 0.000 0.555 264 V N 0.775 120.608 119.914 -0.136 0.000 2.392 264 V HA -0.113 4.008 4.120 0.001 0.000 0.249 264 V C 3.442 179.480 176.094 -0.093 0.000 1.059 264 V CA 3.498 65.707 62.300 -0.151 0.000 1.051 264 V CB -1.448 30.269 31.823 -0.176 0.000 0.658 264 V HN 1.780 nan 8.190 nan 0.000 0.455 265 A N 0.007 122.788 122.820 -0.064 0.000 1.908 265 A HA -0.153 4.168 4.320 0.001 0.000 0.218 265 A C 2.408 179.992 177.584 -0.000 0.000 1.181 265 A CA 2.344 54.373 52.037 -0.012 0.000 0.627 265 A CB -0.719 18.270 19.000 -0.017 0.000 0.818 265 A HN 0.594 nan 8.150 nan 0.000 0.445 266 A N -0.664 122.129 122.820 -0.045 0.000 1.898 266 A HA -0.037 4.283 4.320 0.001 0.000 0.214 266 A C 2.213 179.727 177.584 -0.117 0.000 1.183 266 A CA 1.526 53.529 52.037 -0.058 0.000 0.622 266 A CB -0.425 18.544 19.000 -0.052 0.000 0.824 266 A HN 0.533 nan 8.150 nan 0.000 0.444 267 R N -1.014 119.373 120.500 -0.188 0.000 2.096 267 R HA -0.189 4.151 4.340 0.001 0.000 0.235 267 R C 2.197 178.209 176.300 -0.481 0.000 1.127 267 R CA 1.716 57.574 56.100 -0.402 0.000 0.968 267 R CB -0.562 29.457 30.300 -0.468 0.000 0.861 267 R HN 0.804 nan 8.270 nan 0.000 0.440 268 H N -0.188 118.688 119.070 -0.323 0.000 2.319 268 H HA -0.128 4.428 4.556 0.001 0.000 0.299 268 H C 1.561 176.839 175.328 -0.084 0.000 1.092 268 H CA 1.649 57.596 56.048 -0.169 0.000 1.302 268 H CB 0.320 30.032 29.762 -0.083 0.000 1.373 268 H HN 0.281 nan 8.280 nan 0.000 0.497 269 Q N 0.721 120.435 119.800 -0.143 0.000 2.096 269 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 269 Q C 2.556 178.486 176.000 -0.116 0.000 0.982 269 Q CA 1.290 57.001 55.803 -0.154 0.000 0.850 269 Q CB -0.452 28.248 28.738 -0.064 0.000 0.901 269 Q HN 0.522 nan 8.270 nan 0.000 0.422 270 R N -0.215 120.218 120.500 -0.112 0.000 2.073 270 R HA -0.133 4.207 4.340 0.001 0.000 0.234 270 R C 2.246 178.573 176.300 0.045 0.000 1.134 270 R CA 1.231 57.295 56.100 -0.061 0.000 0.952 270 R CB -0.357 29.870 30.300 -0.121 0.000 0.850 270 R HN 0.319 nan 8.270 nan 0.000 0.433 271 Y N 0.704 120.934 120.300 -0.116 0.000 2.128 271 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 271 Y C 2.715 178.552 175.900 -0.105 0.000 1.154 271 Y CA 1.208 59.247 58.100 -0.102 0.000 1.149 271 Y CB -0.129 38.291 38.460 -0.067 0.000 0.976 271 Y HN 0.334 nan 8.280 nan 0.000 0.505 272 Q N -0.097 119.703 119.800 -0.001 0.000 2.061 272 Q HA -0.297 4.044 4.340 0.001 0.000 0.204 272 Q C 2.218 178.204 176.000 -0.024 0.000 0.984 272 Q CA 1.807 57.567 55.803 -0.071 0.000 0.846 272 Q CB -0.270 28.335 28.738 -0.222 0.000 0.902 272 Q HN 0.394 nan 8.270 nan 0.000 0.421 273 Q N 1.029 120.816 119.800 -0.022 0.000 2.050 273 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 273 Q C 1.624 177.638 176.000 0.023 0.000 0.980 273 Q CA 1.594 57.398 55.803 0.002 0.000 0.840 273 Q CB -0.139 28.601 28.738 0.003 0.000 0.898 273 Q HN 0.294 nan 8.270 nan 0.000 0.424 274 N N 0.166 118.883 118.700 0.029 0.000 2.061 274 N HA -0.221 4.519 4.740 0.001 0.000 0.193 274 N C 1.589 177.121 175.510 0.037 0.000 1.030 274 N CA 1.654 54.722 53.050 0.030 0.000 0.856 274 N CB -0.395 38.101 38.487 0.015 0.000 1.023 274 N HN 0.493 nan 8.380 nan 0.000 0.424 275 Q N 0.653 120.474 119.800 0.035 0.000 2.046 275 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 275 Q C 2.150 178.196 176.000 0.076 0.000 0.975 275 Q CA 1.092 56.928 55.803 0.055 0.000 0.836 275 Q CB 0.074 28.839 28.738 0.044 0.000 0.896 275 Q HN 0.211 nan 8.270 nan 0.000 0.428 276 R N -0.385 120.147 120.500 0.053 0.000 2.096 276 R HA -0.127 4.214 4.340 0.001 0.000 0.240 276 R C 2.471 178.808 176.300 0.062 0.000 1.139 276 R CA 2.011 58.141 56.100 0.051 0.000 0.952 276 R CB -0.122 30.194 30.300 0.026 0.000 0.854 276 R HN 0.192 nan 8.270 nan 0.000 0.436 277 S N 0.570 116.303 115.700 0.055 0.000 2.368 277 S HA -0.129 4.342 4.470 0.001 0.000 0.224 277 S C 1.686 176.327 174.600 0.068 0.000 1.029 277 S CA 1.015 59.247 58.200 0.055 0.000 0.988 277 S CB -0.290 62.937 63.200 0.046 0.000 0.838 277 S HN 0.217 nan 8.310 nan 0.000 0.462 278 L N 2.153 123.423 121.223 0.078 0.000 1.989 278 L HA -0.061 4.279 4.340 0.001 0.000 0.211 278 L C 2.202 179.163 176.870 0.151 0.000 1.071 278 L CA 1.686 56.581 54.840 0.091 0.000 0.749 278 L CB -0.828 41.296 42.059 0.108 0.000 0.890 278 L HN 0.130 nan 8.230 nan 0.000 0.431 279 V N 0.264 120.304 119.914 0.211 0.000 2.332 279 V HA -0.325 3.795 4.120 0.001 0.000 0.248 279 V C 2.823 179.044 176.094 0.211 0.000 1.055 279 V CA 1.753 64.225 62.300 0.287 0.000 1.038 279 V CB -1.517 30.439 31.823 0.222 0.000 0.651 279 V HN 0.643 nan 8.190 nan 0.000 0.450 280 A N 0.176 123.077 122.820 0.136 0.000 1.877 280 A HA 0.055 4.375 4.320 0.001 0.000 0.216 280 A C 1.731 179.379 177.584 0.106 0.000 1.186 280 A CA 1.484 53.585 52.037 0.106 0.000 0.620 280 A CB -1.189 17.855 19.000 0.073 0.000 0.822 280 A HN 0.582 nan 8.150 nan 0.000 0.443 284 A N 1.141 124.040 122.820 0.131 0.000 2.015 284 A HA 0.035 4.356 4.320 0.001 0.000 0.219 284 A C 1.656 179.290 177.584 0.082 0.000 1.163 284 A CA 0.987 53.076 52.037 0.087 0.000 0.646 284 A CB -0.253 18.789 19.000 0.070 0.000 0.806 284 A HN 0.149 nan 8.150 nan 0.000 0.448 285 L N -1.424 119.884 121.223 0.141 0.000 2.611 285 L HA 0.245 4.586 4.340 0.001 0.000 0.229 285 L C 1.585 178.453 176.870 -0.002 0.000 1.137 285 L CA 0.510 55.425 54.840 0.124 0.000 0.901 285 L CB 0.013 42.244 42.059 0.286 0.000 1.098 285 L HN 0.558 nan 8.230 nan 0.000 0.456 286 G N -0.535 108.275 108.800 0.017 0.000 2.175 286 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 286 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 286 G C 0.144 174.972 174.900 -0.120 0.000 0.982 286 G CA -0.480 44.564 45.100 -0.093 0.000 0.641 286 G HN 0.164 nan 8.290 nan 0.000 0.527 287 F N 1.423 121.443 119.950 0.116 0.000 2.382 287 F HA 0.567 5.095 4.527 0.001 0.000 0.331 287 F C 0.807 176.754 175.800 0.244 0.000 1.121 287 F CA -0.524 57.584 58.000 0.180 0.000 1.183 287 F CB 0.763 39.855 39.000 0.152 0.000 1.207 287 F HN -0.068 nan 8.300 nan 0.000 0.555 288 N N -0.126 118.874 118.700 0.500 0.000 2.269 288 N HA 0.258 4.999 4.740 0.001 0.000 0.304 288 N C -0.871 174.909 175.510 0.450 0.000 1.072 288 N CA -0.575 52.722 53.050 0.411 0.000 0.802 288 N CB 1.968 40.627 38.487 0.287 0.000 1.348 288 N HN 0.587 nan 8.380 nan 0.000 0.484 289 T N -1.169 113.540 114.554 0.259 0.000 2.897 289 T HA 0.159 4.510 4.350 0.001 0.000 0.294 289 T C 1.424 176.108 174.700 -0.026 0.000 1.004 289 T CA -0.623 61.445 62.100 -0.053 0.000 1.106 289 T CB 1.041 69.885 68.868 -0.040 0.000 0.949 289 T HN 0.347 nan 8.240 nan 0.000 0.520 290 L N 2.385 123.390 121.223 -0.363 0.000 2.093 290 L HA 0.298 4.638 4.340 0.001 0.000 0.208 290 L C 0.377 177.164 176.870 -0.138 0.000 1.085 290 L CA 1.490 56.014 54.840 -0.528 0.000 0.755 290 L CB -0.489 41.199 42.059 -0.619 0.000 0.904 290 L HN 0.695 nan 8.230 nan 0.000 0.435 291 L N -0.756 120.430 121.223 -0.061 0.000 2.313 291 L HA 0.398 4.739 4.340 0.001 0.000 0.268 291 L C -0.450 176.553 176.870 0.222 0.000 1.010 291 L CA -1.166 53.730 54.840 0.093 0.000 0.814 291 L CB 1.215 43.321 42.059 0.079 0.000 1.304 291 L HN -0.131 nan 8.230 nan 0.000 0.441 292 D N -0.153 120.306 120.400 0.098 0.000 2.339 292 D HA 0.044 4.685 4.640 0.001 0.000 0.245 292 D C 0.424 176.563 176.300 -0.268 0.000 1.115 292 D CA -0.195 53.787 54.000 -0.030 0.000 0.917 292 D CB 0.804 41.594 40.800 -0.016 0.000 1.192 292 D HN 0.423 nan 8.370 nan 0.000 0.428 293 D N 0.833 120.959 120.400 -0.455 0.000 2.228 293 D HA -0.170 4.470 4.640 0.001 0.000 0.203 293 D C 1.344 177.429 176.300 -0.358 0.000 0.988 293 D CA 1.040 54.620 54.000 -0.700 0.000 0.864 293 D CB 0.053 40.645 40.800 -0.347 0.000 0.928 293 D HN 0.525 nan 8.370 nan 0.000 0.469 294 E N -0.266 119.840 120.200 -0.157 0.000 2.150 294 E HA -0.061 4.289 4.350 0.001 0.000 0.193 294 E C 1.874 178.486 176.600 0.020 0.000 0.985 294 E CA 0.454 56.828 56.400 -0.044 0.000 0.814 294 E CB 0.043 29.733 29.700 -0.015 0.000 0.752 294 E HN 0.337 nan 8.360 nan 0.000 0.466 295 L N 0.580 121.842 121.223 0.065 0.000 2.567 295 L HA 0.065 4.405 4.340 0.001 0.000 0.225 295 L C 0.250 177.228 176.870 0.180 0.000 1.119 295 L CA -0.262 54.648 54.840 0.117 0.000 0.871 295 L CB -0.246 41.875 42.059 0.104 0.000 1.036 295 L HN 0.042 nan 8.230 nan 0.000 0.459 296 H N 0.327 119.380 119.070 -0.027 0.000 3.001 296 H HA 0.060 4.617 4.556 0.001 0.000 0.334 296 H C 0.416 175.728 175.328 -0.027 0.000 1.034 296 H CA -0.131 55.891 56.048 -0.044 0.000 1.420 296 H CB 0.680 30.410 29.762 -0.054 0.000 1.405 296 H HN -0.083 nan 8.280 nan 0.000 0.593 297 S N 3.493 119.201 115.700 0.015 0.000 2.616 297 S HA 0.252 4.723 4.470 0.001 0.000 0.277 297 S C -1.743 172.862 174.600 0.009 0.000 1.234 297 S CA -1.547 56.647 58.200 -0.011 0.000 1.028 297 S CB 0.780 63.936 63.200 -0.074 0.000 0.988 297 S HN 0.577 nan 8.310 nan 0.000 0.522 298 P HA 0.182 nan 4.420 nan 0.000 0.261 298 P C 0.652 177.939 177.300 -0.022 0.000 1.352 298 P CA 0.100 63.231 63.100 0.052 0.000 0.891 298 P CB -0.287 31.491 31.700 0.129 0.000 1.383 299 I N -3.977 116.538 120.570 -0.092 0.000 4.187 299 I HA 0.459 4.630 4.170 0.001 0.000 0.326 299 I C 0.537 176.533 176.117 -0.203 0.000 1.302 299 I CA -0.069 61.093 61.300 -0.231 0.000 1.196 299 I CB 0.520 38.392 38.000 -0.212 0.000 1.095 299 I HN -0.219 nan 8.210 nan 0.000 0.411 300 I N -0.369 120.113 120.570 -0.147 0.000 2.908 300 I HA 0.525 4.695 4.170 0.001 0.000 0.300 300 I C -1.493 174.518 176.117 -0.176 0.000 1.385 300 I CA -0.237 60.986 61.300 -0.129 0.000 1.004 300 I CB 2.378 40.310 38.000 -0.114 0.000 1.309 300 I HN -0.042 nan 8.210 nan 0.000 0.449 301 T N 4.809 119.259 114.554 -0.174 0.000 2.921 301 T HA 0.702 5.053 4.350 0.001 0.000 0.297 301 T C -0.812 173.611 174.700 -0.461 0.000 1.013 301 T CA -0.461 61.396 62.100 -0.404 0.000 0.990 301 T CB 1.650 70.262 68.868 -0.427 0.000 1.023 301 T HN 0.660 nan 8.240 nan 0.000 0.447 302 A N 2.918 125.369 122.820 -0.615 0.000 2.290 302 A HA 0.848 5.168 4.320 0.001 0.000 0.310 302 A C -1.043 176.058 177.584 -0.806 0.000 1.202 302 A CA -0.490 51.230 52.037 -0.528 0.000 0.837 302 A CB 0.095 18.861 19.000 -0.391 0.000 1.139 302 A HN 0.695 nan 8.150 nan 0.000 0.509 303 F N 0.575 120.158 119.950 -0.612 0.000 2.532 303 F HA 0.449 4.976 4.527 0.001 0.000 0.321 303 F C -0.222 175.291 175.800 -0.478 0.000 1.089 303 F CA -0.486 57.169 58.000 -0.575 0.000 0.926 303 F CB 1.320 39.838 39.000 -0.803 0.000 1.168 303 F HN 0.553 nan 8.300 nan 0.000 0.459 304 Y N 1.007 121.328 120.300 0.035 0.000 2.597 304 Y HA 0.119 4.670 4.550 0.001 0.000 0.336 304 Y C 0.973 176.978 175.900 0.175 0.000 1.216 304 Y CA 0.281 58.420 58.100 0.066 0.000 1.463 304 Y CB 0.469 38.964 38.460 0.059 0.000 1.303 304 Y HN 0.490 nan 8.280 nan 0.000 0.576 305 S N 4.970 120.871 115.700 0.334 0.000 2.564 305 S HA 0.152 4.622 4.470 0.001 0.000 0.278 305 S C -2.295 172.233 174.600 -0.120 0.000 1.333 305 S CA -1.189 57.134 58.200 0.205 0.000 1.048 305 S CB 0.384 63.744 63.200 0.267 0.000 0.900 305 S HN 0.372 nan 8.310 nan 0.000 0.505 306 P HA 0.063 nan 4.420 nan 0.000 0.265 306 P C 0.294 177.356 177.300 -0.397 0.000 1.187 306 P CA 0.048 62.778 63.100 -0.616 0.000 0.766 306 P CB 0.386 31.355 31.700 -1.218 0.000 0.820 307 E N 0.383 120.444 120.200 -0.231 0.000 2.371 307 E HA -0.076 4.274 4.350 0.001 0.000 0.194 307 E C 0.437 176.966 176.600 -0.119 0.000 1.012 307 E CA 0.133 56.456 56.400 -0.130 0.000 0.860 307 E CB -0.008 29.636 29.700 -0.093 0.000 0.811 307 E HN 0.555 nan 8.360 nan 0.000 0.502 308 D N 2.214 122.506 120.400 -0.181 0.000 2.520 308 D HA -0.066 4.574 4.640 0.001 0.000 0.243 308 D C -1.270 174.983 176.300 -0.079 0.000 1.160 308 D CA -1.069 52.861 54.000 -0.116 0.000 0.877 308 D CB 1.071 41.791 40.800 -0.134 0.000 1.150 308 D HN -0.017 nan 8.370 nan 0.000 0.494 309 P HA -0.184 nan 4.420 nan 0.000 0.223 309 P C 1.045 178.357 177.300 0.020 0.000 1.144 309 P CA 0.996 64.099 63.100 0.004 0.000 0.783 309 P CB 0.261 31.968 31.700 0.012 0.000 0.771 310 Q N -1.455 118.361 119.800 0.028 0.000 2.408 310 Q HA -0.037 4.303 4.340 0.001 0.000 0.205 310 Q C 0.308 176.345 176.000 0.061 0.000 0.919 310 Q CA -0.352 55.502 55.803 0.087 0.000 0.932 310 Q CB -0.127 28.705 28.738 0.156 0.000 1.058 310 Q HN 0.161 nan 8.270 nan 0.000 0.517 311 Y N 1.785 121.924 120.300 -0.269 0.000 2.511 311 Y HA 0.143 4.693 4.550 0.001 0.000 0.332 311 Y C -0.801 175.015 175.900 -0.140 0.000 1.177 311 Y CA 0.157 57.961 58.100 -0.494 0.000 1.422 311 Y CB 0.470 38.343 38.460 -0.978 0.000 1.271 311 Y HN -0.092 nan 8.280 nan 0.000 0.550 312 R N 6.921 126.821 120.500 -0.999 0.000 2.522 312 R HA 0.089 4.429 4.340 0.001 0.000 0.283 312 R C -0.083 175.782 176.300 -0.725 0.000 1.074 312 R CA -0.721 54.989 56.100 -0.649 0.000 0.925 312 R CB 0.765 30.965 30.300 -0.168 0.000 1.205 312 R HN 0.932 nan 8.270 nan 0.000 0.436 313 F N 2.590 122.201 119.950 -0.565 0.000 2.171 313 F HA -0.271 4.256 4.527 0.001 0.000 0.300 313 F C 2.079 177.890 175.800 0.018 0.000 1.090 313 F CA 2.341 60.272 58.000 -0.115 0.000 1.293 313 F CB 0.307 39.352 39.000 0.075 0.000 1.013 313 F HN 0.617 nan 8.300 nan 0.000 0.486 314 S N -0.381 115.284 115.700 -0.057 0.000 2.370 314 S HA -0.289 4.181 4.470 0.001 0.000 0.226 314 S C 1.926 176.466 174.600 -0.100 0.000 1.033 314 S CA 1.499 59.635 58.200 -0.106 0.000 1.011 314 S CB -0.726 62.453 63.200 -0.035 0.000 0.852 314 S HN 0.536 nan 8.310 nan 0.000 0.457 315 E N 0.980 121.139 120.200 -0.067 0.000 2.076 315 E HA 0.065 4.416 4.350 0.001 0.000 0.190 315 E C 1.700 178.373 176.600 0.122 0.000 0.979 315 E CA 0.961 57.335 56.400 -0.045 0.000 0.807 315 E CB -0.666 28.933 29.700 -0.168 0.000 0.761 315 E HN 0.650 nan 8.360 nan 0.000 0.454 316 F N -0.452 119.528 119.950 0.050 0.000 2.095 316 F HA -0.294 4.233 4.527 0.001 0.000 0.298 316 F C 2.171 177.932 175.800 -0.064 0.000 1.104 316 F CA 1.479 59.582 58.000 0.171 0.000 1.232 316 F CB -0.248 38.883 39.000 0.217 0.000 0.987 316 F HN 0.188 nan 8.300 nan 0.000 0.475 317 Y N 1.126 121.119 120.300 -0.511 0.000 2.128 317 Y HA -0.293 4.257 4.550 0.001 0.000 0.284 317 Y C 2.590 178.272 175.900 -0.363 0.000 1.154 317 Y CA 2.077 59.780 58.100 -0.661 0.000 1.149 317 Y CB -0.565 37.303 38.460 -0.987 0.000 0.976 317 Y HN -0.043 nan 8.280 nan 0.000 0.505 318 R N 0.687 121.136 120.500 -0.085 0.000 2.081 318 R HA -0.101 4.239 4.340 0.001 0.000 0.235 318 R C 2.326 178.540 176.300 -0.144 0.000 1.131 318 R CA 1.865 57.904 56.100 -0.102 0.000 0.960 318 R CB -0.387 29.901 30.300 -0.021 0.000 0.856 318 R HN 0.360 nan 8.270 nan 0.000 0.436 319 R N -0.458 119.993 120.500 -0.082 0.000 2.115 319 R HA -0.009 4.331 4.340 0.001 0.000 0.230 319 R C 2.252 178.511 176.300 -0.068 0.000 1.111 319 R CA 1.342 57.425 56.100 -0.028 0.000 0.976 319 R CB -0.307 30.046 30.300 0.088 0.000 0.870 319 R HN 0.225 nan 8.270 nan 0.000 0.445 320 L N 0.575 121.681 121.223 -0.194 0.000 2.072 320 L HA -0.139 4.202 4.340 0.001 0.000 0.205 320 L C 2.587 179.364 176.870 -0.155 0.000 1.079 320 L CA 1.237 55.956 54.840 -0.203 0.000 0.752 320 L CB -0.320 41.481 42.059 -0.429 0.000 0.906 320 L HN 0.143 nan 8.230 nan 0.000 0.436 321 K N 0.568 120.750 120.400 -0.364 0.000 2.057 321 K HA -0.271 4.049 4.320 0.001 0.000 0.207 321 K C 2.009 178.517 176.600 -0.153 0.000 1.049 321 K CA 1.748 57.770 56.287 -0.441 0.000 0.931 321 K CB -0.026 32.052 32.500 -0.703 0.000 0.714 321 K HN 0.246 nan 8.250 nan 0.000 0.440 322 E N 0.447 120.600 120.200 -0.079 0.000 2.209 322 E HA -0.231 4.120 4.350 0.001 0.000 0.196 322 E C 1.380 178.022 176.600 0.071 0.000 0.993 322 E CA 1.291 57.708 56.400 0.029 0.000 0.819 322 E CB 0.136 29.840 29.700 0.007 0.000 0.745 322 E HN 0.448 nan 8.360 nan 0.000 0.477 323 Q N -1.232 118.617 119.800 0.081 0.000 2.360 323 Q HA 0.137 4.478 4.340 0.001 0.000 0.202 323 Q C 0.805 176.864 176.000 0.099 0.000 0.915 323 Q CA 0.400 56.289 55.803 0.143 0.000 0.943 323 Q CB 1.047 29.921 28.738 0.226 0.000 1.064 323 Q HN 0.444 nan 8.270 nan 0.000 0.511 324 G N 0.541 109.369 108.800 0.047 0.000 2.144 324 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 324 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 324 G C -0.408 174.213 174.900 -0.466 0.000 0.988 324 G CA -0.539 44.489 45.100 -0.121 0.000 0.659 324 G HN 0.224 nan 8.290 nan 0.000 0.522 325 F N -0.099 119.823 119.950 -0.047 0.000 2.518 325 F HA 0.650 5.177 4.527 0.001 0.000 0.323 325 F C 0.145 175.781 175.800 -0.274 0.000 1.129 325 F CA -1.169 56.764 58.000 -0.111 0.000 0.920 325 F CB 2.479 41.415 39.000 -0.108 0.000 1.160 325 F HN -0.034 nan 8.300 nan 0.000 0.440 326 V N 5.425 125.295 119.914 -0.074 0.000 2.334 326 V HA 0.412 4.533 4.120 0.001 0.000 0.281 326 V C 0.404 176.521 176.094 0.037 0.000 1.016 326 V CA -0.683 61.503 62.300 -0.190 0.000 0.832 326 V CB 0.749 32.493 31.823 -0.133 0.000 0.999 326 V HN 0.669 nan 8.190 nan 0.000 0.439 327 I N 2.334 122.943 120.570 0.064 0.000 3.783 327 I HA 0.627 4.797 4.170 0.001 0.000 0.272 327 I C -0.795 175.693 176.117 0.619 0.000 1.329 327 I CA -0.783 60.694 61.300 0.294 0.000 0.887 327 I CB 1.002 39.146 38.000 0.239 0.000 1.596 327 I HN 0.449 nan 8.210 nan 0.000 0.712 328 Y N 0.616 121.183 120.300 0.444 0.000 2.512 328 Y HA 0.511 5.061 4.550 0.000 0.000 0.348 328 Y C -2.541 173.520 175.900 0.268 0.000 0.990 328 Y CA -2.412 55.908 58.100 0.367 0.000 1.033 328 Y CB 2.611 41.193 38.460 0.203 0.000 1.259 328 Y HN 0.363 nan 8.280 nan 0.000 0.461 329 P HA 0.171 nan 4.420 nan 0.000 0.274 329 P C -0.646 176.465 177.300 -0.315 0.000 1.231 329 P CA -0.120 62.566 63.100 -0.690 0.000 0.790 329 P CB 1.209 32.498 31.700 -0.684 0.000 0.951 330 G N 1.225 109.859 108.800 -0.276 0.000 2.356 330 G HA2 0.387 4.348 3.960 0.001 0.000 0.322 330 G HA3 0.387 4.348 3.960 0.001 0.000 0.322 330 G C -0.504 174.313 174.900 -0.139 0.000 1.125 330 G CA -0.538 44.489 45.100 -0.122 0.000 0.885 330 G HN 0.481 nan 8.290 nan 0.000 0.467 331 K N 2.692 123.029 120.400 -0.105 0.000 2.961 331 K HA 0.405 4.725 4.320 0.001 0.000 0.187 331 K C -0.767 175.777 176.600 -0.094 0.000 1.110 331 K CA -0.306 55.919 56.287 -0.105 0.000 0.968 331 K CB 0.725 33.160 32.500 -0.108 0.000 1.287 331 K HN 0.262 nan 8.250 nan 0.000 0.578 332 V N 1.606 121.468 119.914 -0.087 0.000 2.370 332 V HA 0.064 4.184 4.120 0.001 0.000 0.279 332 V C 1.340 177.398 176.094 -0.060 0.000 1.029 332 V CA -0.277 61.973 62.300 -0.083 0.000 0.870 332 V CB 1.273 33.035 31.823 -0.101 0.000 0.984 332 V HN 0.548 nan 8.190 nan 0.000 0.451 333 S N 3.375 119.042 115.700 -0.056 0.000 2.359 333 S HA -0.241 4.230 4.470 0.001 0.000 0.224 333 S C 1.738 176.325 174.600 -0.022 0.000 1.035 333 S CA 2.258 60.434 58.200 -0.040 0.000 1.018 333 S CB -0.041 63.134 63.200 -0.042 0.000 0.876 333 S HN 0.848 nan 8.310 nan 0.000 0.448 334 Q N -0.309 119.480 119.800 -0.018 0.000 2.378 334 Q HA 0.140 4.481 4.340 0.001 0.000 0.205 334 Q C -0.543 175.475 176.000 0.031 0.000 0.954 334 Q CA 0.361 56.166 55.803 0.004 0.000 0.901 334 Q CB 0.255 28.996 28.738 0.005 0.000 0.981 334 Q HN 0.433 nan 8.270 nan 0.000 0.483 335 S N 0.308 116.021 115.700 0.022 0.000 2.540 335 S HA 0.167 4.637 4.470 0.001 0.000 0.275 335 S C -1.560 173.065 174.600 0.042 0.000 1.123 335 S CA -0.897 57.344 58.200 0.069 0.000 0.907 335 S CB 1.751 65.000 63.200 0.082 0.000 1.081 335 S HN 0.169 nan 8.310 nan 0.000 0.476 336 D N 1.686 122.149 120.400 0.104 0.000 2.352 336 D HA 0.412 5.052 4.640 0.001 0.000 0.245 336 D C -0.679 175.693 176.300 0.119 0.000 1.224 336 D CA 0.155 54.216 54.000 0.101 0.000 0.879 336 D CB 0.195 41.074 40.800 0.131 0.000 1.057 336 D HN 0.442 nan 8.370 nan 0.000 0.491 337 C N 3.145 122.477 119.300 0.052 0.000 3.213 337 C HA 0.749 5.210 4.460 0.001 0.000 0.319 337 C C -0.650 174.415 174.990 0.126 0.000 1.386 337 C CA -0.847 58.186 59.018 0.026 0.000 1.494 337 C CB 1.349 28.980 27.740 -0.181 0.000 1.905 337 C HN 0.597 nan 8.230 nan 0.000 0.456 338 F N -0.392 119.616 119.950 0.096 0.000 2.613 338 F HA 0.886 5.413 4.527 0.001 0.000 0.314 338 F C -0.642 175.282 175.800 0.206 0.000 1.075 338 F CA -1.073 56.991 58.000 0.106 0.000 0.945 338 F CB 1.041 40.262 39.000 0.367 0.000 1.310 338 F HN 0.407 nan 8.300 nan 0.000 0.467 339 R N 1.690 122.421 120.500 0.386 0.000 2.807 339 R HA 0.792 5.133 4.340 0.001 0.000 0.276 339 R C -1.571 174.988 176.300 0.430 0.000 0.979 339 R CA -1.056 55.216 56.100 0.287 0.000 0.928 339 R CB 2.728 33.148 30.300 0.201 0.000 1.191 339 R HN 0.764 nan 8.270 nan 0.000 0.471 340 I N 1.210 121.973 120.570 0.321 0.000 2.497 340 I HA 0.310 4.481 4.170 0.001 0.000 0.284 340 I C 0.326 176.517 176.117 0.123 0.000 1.060 340 I CA -0.666 60.793 61.300 0.264 0.000 1.071 340 I CB 2.123 40.297 38.000 0.291 0.000 1.216 340 I HN 0.703 nan 8.210 nan 0.000 0.442 341 G N 3.823 112.646 108.800 0.038 0.000 2.562 341 G HA2 0.284 4.244 3.960 0.001 0.000 0.275 341 G HA3 0.284 4.244 3.960 0.001 0.000 0.275 341 G C 0.177 175.037 174.900 -0.066 0.000 1.196 341 G CA -0.454 44.608 45.100 -0.064 0.000 0.908 341 G HN 0.826 nan 8.290 nan 0.000 0.524 342 N N -0.402 118.205 118.700 -0.155 0.000 2.466 342 N HA 0.078 4.818 4.740 0.001 0.000 0.272 342 N C 0.068 175.381 175.510 -0.328 0.000 1.455 342 N CA -0.254 52.700 53.050 -0.159 0.000 0.875 342 N CB 0.427 38.854 38.487 -0.099 0.000 1.372 342 N HN 0.620 nan 8.380 nan 0.000 0.492 343 I N -3.590 116.737 120.570 -0.406 0.000 3.100 343 I HA 0.870 5.041 4.170 0.001 0.000 0.312 343 I C 0.762 176.778 176.117 -0.169 0.000 1.063 343 I CA -0.316 60.644 61.300 -0.568 0.000 1.031 343 I CB 1.748 39.292 38.000 -0.760 0.000 1.243 343 I HN 0.080 nan 8.210 nan 0.000 0.483 344 G N 2.080 110.875 108.800 -0.007 0.000 2.527 344 G HA2 -0.181 3.780 3.960 0.001 0.000 0.227 344 G HA3 -0.181 3.780 3.960 0.001 0.000 0.227 344 G C -0.294 174.646 174.900 0.066 0.000 1.291 344 G CA -0.194 44.938 45.100 0.053 0.000 0.904 344 G HN 0.798 nan 8.290 nan 0.000 0.577 345 E N 0.718 120.980 120.200 0.105 0.000 2.467 345 E HA 0.375 4.725 4.350 0.001 0.000 0.321 345 E C 0.084 176.795 176.600 0.185 0.000 1.388 345 E CA 0.228 56.753 56.400 0.209 0.000 1.508 345 E CB 0.028 29.850 29.700 0.204 0.000 1.250 345 E HN 0.541 nan 8.360 nan 0.000 0.500 346 V N 2.508 122.402 119.914 -0.034 0.000 2.444 346 V HA 0.350 4.470 4.120 0.001 0.000 0.294 346 V C -0.627 175.291 176.094 -0.292 0.000 1.022 346 V CA -0.746 61.537 62.300 -0.028 0.000 0.850 346 V CB 0.551 32.353 31.823 -0.034 0.000 0.992 346 V HN 0.247 nan 8.190 nan 0.000 0.426 347 Y N 1.600 121.951 120.300 0.085 0.000 2.693 347 Y HA 0.658 5.208 4.550 0.001 0.000 0.331 347 Y C 1.438 177.378 175.900 0.067 0.000 1.092 347 Y CA -0.218 57.926 58.100 0.073 0.000 1.131 347 Y CB 1.450 39.944 38.460 0.058 0.000 1.318 347 Y HN 0.532 nan 8.280 nan 0.000 0.510 348 A N 0.777 123.728 122.820 0.218 0.000 1.896 348 A HA -0.280 4.040 4.320 0.001 0.000 0.220 348 A C 2.191 179.849 177.584 0.122 0.000 1.206 348 A CA 3.065 55.182 52.037 0.133 0.000 0.647 348 A CB -1.525 17.543 19.000 0.113 0.000 0.828 348 A HN 0.926 nan 8.150 nan 0.000 0.455 349 A N -0.405 122.497 122.820 0.137 0.000 1.940 349 A HA -0.220 4.101 4.320 0.001 0.000 0.219 349 A C 1.775 179.441 177.584 0.137 0.000 1.176 349 A CA 1.894 53.999 52.037 0.114 0.000 0.631 349 A CB -0.634 18.424 19.000 0.098 0.000 0.814 349 A HN 0.584 nan 8.150 nan 0.000 0.446 350 D N 0.088 120.595 120.400 0.179 0.000 2.117 350 D HA -0.127 4.514 4.640 0.001 0.000 0.197 350 D C 1.900 178.296 176.300 0.160 0.000 0.987 350 D CA 1.081 55.215 54.000 0.223 0.000 0.829 350 D CB -0.264 40.679 40.800 0.239 0.000 0.961 350 D HN 0.340 nan 8.370 nan 0.000 0.460 351 I N 1.430 122.059 120.570 0.099 0.000 2.226 351 I HA -0.187 3.983 4.170 0.001 0.000 0.245 351 I C 2.377 178.490 176.117 -0.006 0.000 1.100 351 I CA 1.142 62.463 61.300 0.035 0.000 1.374 351 I CB -1.362 36.663 38.000 0.042 0.000 1.057 351 I HN -0.026 nan 8.210 nan 0.000 0.413 352 T N 1.299 115.869 114.554 0.026 0.000 2.746 352 T HA -0.090 4.260 4.350 0.001 0.000 0.267 352 T C 2.029 176.719 174.700 -0.017 0.000 1.039 352 T CA 1.534 63.641 62.100 0.011 0.000 1.142 352 T CB -0.243 68.646 68.868 0.035 0.000 0.866 352 T HN 0.450 nan 8.240 nan 0.000 0.444 353 A N 1.089 123.924 122.820 0.024 0.000 1.969 353 A HA 0.081 4.402 4.320 0.001 0.000 0.218 353 A C 2.276 179.686 177.584 -0.290 0.000 1.169 353 A CA 0.898 52.961 52.037 0.043 0.000 0.635 353 A CB -0.766 18.411 19.000 0.294 0.000 0.810 353 A HN 0.476 nan 8.150 nan 0.000 0.445 354 L N -0.465 120.456 121.223 -0.503 0.000 2.017 354 L HA -0.157 4.184 4.340 0.001 0.000 0.208 354 L C 2.439 179.000 176.870 -0.516 0.000 1.073 354 L CA 1.587 55.848 54.840 -0.964 0.000 0.745 354 L CB -0.344 41.407 42.059 -0.513 0.000 0.894 354 L HN 0.427 nan 8.230 nan 0.000 0.432 355 L N -0.747 120.321 121.223 -0.257 0.000 2.079 355 L HA -0.233 4.107 4.340 0.001 0.000 0.210 355 L C 2.457 179.263 176.870 -0.106 0.000 1.081 355 L CA 1.668 56.425 54.840 -0.139 0.000 0.752 355 L CB -0.802 41.219 42.059 -0.063 0.000 0.896 355 L HN 0.287 nan 8.230 nan 0.000 0.433 356 T N -0.313 114.174 114.554 -0.112 0.000 2.821 356 T HA -0.103 4.247 4.350 0.001 0.000 0.267 356 T C 1.995 176.655 174.700 -0.068 0.000 1.046 356 T CA 1.202 63.267 62.100 -0.060 0.000 1.139 356 T CB -0.140 68.712 68.868 -0.026 0.000 0.871 356 T HN 0.442 nan 8.240 nan 0.000 0.454 357 A N 1.329 124.056 122.820 -0.156 0.000 1.969 357 A HA 0.030 4.351 4.320 0.001 0.000 0.218 357 A C 2.214 179.754 177.584 -0.073 0.000 1.169 357 A CA 0.797 52.764 52.037 -0.117 0.000 0.635 357 A CB -0.523 18.328 19.000 -0.249 0.000 0.810 357 A HN 0.367 nan 8.150 nan 0.000 0.445 358 I N -0.352 120.158 120.570 -0.100 0.000 2.142 358 I HA -0.201 3.969 4.170 0.001 0.000 0.240 358 I C 2.564 178.758 176.117 0.129 0.000 1.078 358 I CA 1.738 63.075 61.300 0.061 0.000 1.343 358 I CB -1.132 36.881 38.000 0.023 0.000 1.046 358 I HN 0.437 nan 8.210 nan 0.000 0.405 359 R N 0.535 121.063 120.500 0.047 0.000 2.091 359 R HA -0.177 4.164 4.340 0.001 0.000 0.238 359 R C 2.243 178.528 176.300 -0.026 0.000 1.136 359 R CA 2.264 58.368 56.100 0.008 0.000 0.959 359 R CB -0.173 30.124 30.300 -0.006 0.000 0.856 359 R HN 0.297 nan 8.270 nan 0.000 0.437 360 T N 0.593 115.148 114.554 0.001 0.000 2.867 360 T HA 0.041 4.391 4.350 0.001 0.000 0.268 360 T C 0.849 175.573 174.700 0.041 0.000 1.057 360 T CA 0.905 63.010 62.100 0.009 0.000 1.136 360 T CB -0.100 68.781 68.868 0.023 0.000 0.874 360 T HN 0.435 nan 8.240 nan 0.000 0.466 364 W N 3.924 124.841 121.300 -0.638 0.000 2.905 364 W HA 0.473 5.133 4.660 0.001 0.000 0.251 364 W C 0.679 177.081 176.519 -0.196 0.000 1.305 364 W CA 0.785 57.885 57.345 -0.408 0.000 1.465 364 W CB -0.873 28.283 29.460 -0.506 0.000 1.122 364 W HN 0.168 nan 8.180 nan 0.000 0.659 365 T N 0.000 114.190 114.554 -0.606 0.000 3.816 365 T HA 0.000 4.350 4.350 0.001 0.000 0.228 365 T CA 0.000 61.879 62.100 -0.368 0.000 1.349 365 T CB 0.000 68.576 68.868 -0.487 0.000 0.612 365 T HN 0.000 nan 8.240 nan 0.000 0.658