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 2p3q_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETLGEKWKSR LNALGKSEFQ IYKKSGIQEV DRTLAKEGIK RGETDHHAVS DATA SEQUENCE RGSAKLRWFV ERNLVTPEGK VVDLGCGRGG WSYYCGGLKN VREVKGLTKG DATA SEQUENCE GPGHEEPIPM STYGWNLVRL QSGVDVFFIP PERCDTLLCD IGESSPNPTV DATA SEQUENCE EAGRTLRVLN LVENWLSNNT QFCVKVLNPY MSSVIEKMEA LQRKHGGALV DATA SEQUENCE RNPLSRNSTH EMYWVSNASG NIVSSVNMIS RMLINRFTMR HKKATYEPDV DATA SEQUENCE DLGSGTRN 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.630 176.600 0.050 0.000 1.382 7 E CA 0.000 56.426 56.400 0.044 0.000 0.976 7 E CB 0.000 29.721 29.700 0.035 0.000 0.812 8 T N 0.275 114.870 114.554 0.068 0.000 2.952 8 T HA 0.343 4.692 4.350 -0.001 0.000 0.286 8 T C 1.044 175.773 174.700 0.048 0.000 1.024 8 T CA -0.819 61.322 62.100 0.069 0.000 1.029 8 T CB 1.170 70.105 68.868 0.111 0.000 1.094 8 T HN 0.338 nan 8.240 nan 0.000 0.515 9 L N 1.847 123.096 121.223 0.044 0.000 2.079 9 L HA 0.157 4.496 4.340 -0.001 0.000 0.210 9 L C 2.522 179.401 176.870 0.015 0.000 1.081 9 L CA 2.409 57.275 54.840 0.043 0.000 0.752 9 L CB -1.586 40.504 42.059 0.052 0.000 0.896 9 L HN 1.028 nan 8.230 nan 0.000 0.433 10 G N -1.070 107.674 108.800 -0.095 0.000 2.459 10 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 10 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 10 G C 1.440 176.024 174.900 -0.526 0.000 1.183 10 G CA 0.822 45.601 45.100 -0.535 0.000 0.776 10 G HN 0.523 nan 8.290 nan 0.000 0.552 11 E N 0.152 120.218 120.200 -0.223 0.000 2.118 11 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 11 E C 2.320 178.922 176.600 0.003 0.000 0.992 11 E CA 1.109 57.508 56.400 -0.002 0.000 0.804 11 E CB -0.093 29.669 29.700 0.104 0.000 0.741 11 E HN 0.493 nan 8.360 nan 0.000 0.458 12 K N 0.591 121.005 120.400 0.024 0.000 2.009 12 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 12 K C 1.918 178.561 176.600 0.071 0.000 1.049 12 K CA 1.792 58.103 56.287 0.039 0.000 0.929 12 K CB -0.301 32.232 32.500 0.056 0.000 0.714 12 K HN 0.213 nan 8.250 nan 0.000 0.440 13 W N 2.049 123.349 121.300 -0.000 0.000 2.335 13 W HA -0.267 4.393 4.660 -0.000 0.000 0.311 13 W C 2.006 178.612 176.519 0.144 0.000 1.213 13 W CA 2.236 59.662 57.345 0.136 0.000 1.274 13 W CB -0.448 29.054 29.460 0.070 0.000 1.148 13 W HN 0.040 nan 8.180 nan 0.000 0.498 14 K N 0.546 120.782 120.400 -0.273 0.000 2.032 14 K HA -0.193 4.127 4.320 -0.001 0.000 0.209 14 K C 2.345 178.744 176.600 -0.334 0.000 1.048 14 K CA 2.401 58.385 56.287 -0.505 0.000 0.927 14 K CB -1.121 31.345 32.500 -0.056 0.000 0.712 14 K HN 0.156 nan 8.250 nan 0.000 0.441 15 S N 0.034 115.628 115.700 -0.176 0.000 2.356 15 S HA -0.077 4.393 4.470 -0.001 0.000 0.223 15 S C 1.837 176.318 174.600 -0.200 0.000 1.032 15 S CA 1.008 59.122 58.200 -0.143 0.000 1.005 15 S CB -0.174 62.972 63.200 -0.090 0.000 0.867 15 S HN 0.301 nan 8.310 nan 0.000 0.449 16 R N 0.648 120.992 120.500 -0.261 0.000 2.091 16 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 16 R C 2.320 178.386 176.300 -0.390 0.000 1.136 16 R CA 1.201 57.042 56.100 -0.431 0.000 0.959 16 R CB -1.268 28.548 30.300 -0.805 0.000 0.856 16 R HN 0.405 nan 8.270 nan 0.000 0.437 17 L N 2.053 123.104 121.223 -0.287 0.000 1.970 17 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 17 L C 1.759 178.611 176.870 -0.030 0.000 1.071 17 L CA 1.878 56.646 54.840 -0.120 0.000 0.751 17 L CB -0.806 41.018 42.059 -0.391 0.000 0.889 17 L HN 0.061 nan 8.230 nan 0.000 0.432 18 N N 0.247 118.884 118.700 -0.106 0.000 2.247 18 N HA -0.174 4.566 4.740 -0.001 0.000 0.189 18 N C 1.543 177.012 175.510 -0.069 0.000 1.009 18 N CA 1.451 54.460 53.050 -0.069 0.000 0.872 18 N CB -0.427 38.010 38.487 -0.084 0.000 0.980 18 N HN 0.596 nan 8.380 nan 0.000 0.436 19 A N 0.205 122.964 122.820 -0.101 0.000 2.252 19 A HA 0.143 4.462 4.320 -0.001 0.000 0.207 19 A C 0.832 178.375 177.584 -0.070 0.000 1.194 19 A CA -0.044 51.935 52.037 -0.096 0.000 0.809 19 A CB -0.191 18.730 19.000 -0.133 0.000 0.814 19 A HN 0.142 nan 8.150 nan 0.000 0.482 20 L N 0.025 121.235 121.223 -0.021 0.000 2.375 20 L HA 0.431 4.771 4.340 -0.001 0.000 0.271 20 L C 1.205 178.101 176.870 0.043 0.000 1.107 20 L CA -0.686 54.174 54.840 0.033 0.000 0.806 20 L CB 1.088 43.240 42.059 0.155 0.000 1.146 20 L HN 0.334 nan 8.230 nan 0.000 0.447 21 G N 1.040 109.867 108.800 0.044 0.000 2.484 21 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.235 21 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.235 21 G C 0.738 175.686 174.900 0.080 0.000 1.282 21 G CA -0.230 44.895 45.100 0.042 0.000 0.857 21 G HN 0.867 nan 8.290 nan 0.000 0.571 22 K N 0.843 121.266 120.400 0.038 0.000 2.034 22 K HA -0.203 4.117 4.320 -0.001 0.000 0.214 22 K C 2.607 179.283 176.600 0.126 0.000 1.051 22 K CA 2.116 58.425 56.287 0.037 0.000 0.931 22 K CB -0.292 32.210 32.500 0.004 0.000 0.715 22 K HN 0.466 nan 8.250 nan 0.000 0.446 23 S N -0.012 115.750 115.700 0.103 0.000 2.453 23 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 23 S C 1.429 176.115 174.600 0.143 0.000 1.005 23 S CA 1.186 59.455 58.200 0.115 0.000 0.949 23 S CB -0.173 63.072 63.200 0.074 0.000 0.774 23 S HN 0.421 nan 8.310 nan 0.000 0.510 24 E N -0.063 120.228 120.200 0.152 0.000 2.076 24 E HA -0.027 4.322 4.350 -0.001 0.000 0.190 24 E C 1.682 178.428 176.600 0.243 0.000 0.979 24 E CA 1.073 57.569 56.400 0.159 0.000 0.807 24 E CB -0.345 29.425 29.700 0.116 0.000 0.761 24 E HN 0.695 nan 8.360 nan 0.000 0.454 25 F N 2.338 122.362 119.950 0.122 0.000 2.134 25 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 25 F C 2.302 178.208 175.800 0.177 0.000 1.097 25 F CA 1.279 59.387 58.000 0.180 0.000 1.264 25 F CB 0.152 39.227 39.000 0.124 0.000 1.001 25 F HN -0.113 nan 8.300 nan 0.000 0.479 26 Q N 0.627 120.672 119.800 0.409 0.000 2.181 26 Q HA -0.180 4.160 4.340 -0.001 0.000 0.205 26 Q C 2.406 178.458 176.000 0.086 0.000 0.980 26 Q CA 1.867 57.810 55.803 0.233 0.000 0.862 26 Q CB -0.468 28.396 28.738 0.211 0.000 0.905 26 Q HN 0.572 nan 8.270 nan 0.000 0.429 27 I N -0.822 119.812 120.570 0.108 0.000 2.500 27 I HA -0.222 3.948 4.170 -0.001 0.000 0.252 27 I C 2.183 178.341 176.117 0.068 0.000 1.142 27 I CA 0.622 61.970 61.300 0.080 0.000 1.451 27 I CB -0.259 37.801 38.000 0.100 0.000 1.093 27 I HN 0.137 nan 8.210 nan 0.000 0.430 28 Y N 1.927 122.191 120.300 -0.059 0.000 2.200 28 Y HA -0.236 4.313 4.550 -0.001 0.000 0.290 28 Y C 2.609 178.403 175.900 -0.176 0.000 1.137 28 Y CA 1.528 59.573 58.100 -0.091 0.000 1.163 28 Y CB 0.028 38.454 38.460 -0.056 0.000 0.988 28 Y HN -0.071 nan 8.280 nan 0.000 0.518 29 K N 0.284 120.442 120.400 -0.404 0.000 2.044 29 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 29 K C 1.345 177.740 176.600 -0.342 0.000 1.049 29 K CA 1.787 57.792 56.287 -0.470 0.000 0.927 29 K CB 0.024 32.303 32.500 -0.368 0.000 0.713 29 K HN 0.174 nan 8.250 nan 0.000 0.443 30 K N 0.407 120.680 120.400 -0.211 0.000 2.404 30 K HA 0.113 4.433 4.320 -0.001 0.000 0.194 30 K C 0.187 176.695 176.600 -0.154 0.000 1.023 30 K CA 0.078 56.270 56.287 -0.159 0.000 1.094 30 K CB 0.759 33.217 32.500 -0.071 0.000 0.841 30 K HN -0.082 nan 8.250 nan 0.000 0.523 31 S N 1.069 116.657 115.700 -0.188 0.000 2.506 31 S HA 0.225 4.695 4.470 -0.001 0.000 0.291 31 S C 1.114 175.635 174.600 -0.131 0.000 1.230 31 S CA 0.610 58.739 58.200 -0.118 0.000 1.107 31 S CB 0.045 63.198 63.200 -0.079 0.000 0.942 31 S HN 0.610 nan 8.310 nan 0.000 0.502 32 G N 3.365 112.118 108.800 -0.078 0.000 2.233 32 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.270 32 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.270 32 G C 0.248 175.072 174.900 -0.127 0.000 1.011 32 G CA 0.838 45.892 45.100 -0.077 0.000 0.762 32 G HN 0.835 nan 8.290 nan 0.000 0.511 33 I N -3.856 116.618 120.570 -0.161 0.000 3.468 33 I HA 0.716 4.886 4.170 -0.001 0.000 0.299 33 I C 0.273 176.270 176.117 -0.200 0.000 1.141 33 I CA -1.205 59.974 61.300 -0.200 0.000 0.950 33 I CB 0.785 38.646 38.000 -0.232 0.000 1.522 33 I HN 0.033 nan 8.210 nan 0.000 0.699 34 Q N 1.574 121.232 119.800 -0.238 0.000 2.307 34 Q HA 0.375 4.715 4.340 -0.001 0.000 0.262 34 Q C -1.091 174.708 176.000 -0.336 0.000 0.961 34 Q CA -0.642 55.008 55.803 -0.254 0.000 0.882 34 Q CB 1.888 30.488 28.738 -0.230 0.000 1.264 34 Q HN 0.510 nan 8.270 nan 0.000 0.446 35 E N 1.307 121.199 120.200 -0.514 0.000 2.232 35 E HA 0.470 4.820 4.350 -0.001 0.000 0.264 35 E C -0.912 175.404 176.600 -0.473 0.000 0.973 35 E CA -0.727 55.266 56.400 -0.679 0.000 0.849 35 E CB 2.269 31.111 29.700 -1.429 0.000 1.198 35 E HN 0.257 nan 8.360 nan 0.000 0.407 36 V N 1.483 121.246 119.914 -0.253 0.000 2.513 36 V HA 0.073 4.193 4.120 -0.001 0.000 0.299 36 V C -0.264 175.921 176.094 0.150 0.000 1.035 36 V CA -0.783 61.501 62.300 -0.028 0.000 0.889 36 V CB 1.792 33.607 31.823 -0.014 0.000 0.988 36 V HN 0.525 nan 8.190 nan 0.000 0.440 37 D N 4.255 124.790 120.400 0.225 0.000 2.402 37 D HA 0.194 4.834 4.640 -0.001 0.000 0.235 37 D C 0.880 177.255 176.300 0.124 0.000 1.226 37 D CA -0.020 54.124 54.000 0.240 0.000 0.918 37 D CB 0.480 41.378 40.800 0.163 0.000 1.043 37 D HN 0.395 nan 8.370 nan 0.000 0.506 38 R N 2.354 122.922 120.500 0.113 0.000 2.437 38 R HA 0.077 4.416 4.340 -0.001 0.000 0.257 38 R C 1.456 177.772 176.300 0.026 0.000 0.927 38 R CA -0.036 56.102 56.100 0.063 0.000 1.078 38 R CB 0.049 30.386 30.300 0.061 0.000 1.161 38 R HN 0.360 nan 8.270 nan 0.000 0.529 39 T N 2.418 116.985 114.554 0.021 0.000 2.565 39 T HA -0.182 4.168 4.350 -0.001 0.000 0.265 39 T C 1.962 176.647 174.700 -0.026 0.000 1.082 39 T CA 1.472 63.569 62.100 -0.005 0.000 1.173 39 T CB -0.196 68.662 68.868 -0.017 0.000 0.864 39 T HN 0.149 nan 8.240 nan 0.000 0.425 40 L N 0.471 121.680 121.223 -0.024 0.000 2.056 40 L HA -0.040 4.300 4.340 -0.001 0.000 0.207 40 L C 3.098 179.902 176.870 -0.111 0.000 1.078 40 L CA 1.162 55.979 54.840 -0.039 0.000 0.749 40 L CB -0.749 41.308 42.059 -0.003 0.000 0.901 40 L HN 0.290 nan 8.230 nan 0.000 0.433 41 A N 0.278 123.034 122.820 -0.107 0.000 1.933 41 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 41 A C 2.300 179.675 177.584 -0.349 0.000 1.175 41 A CA 1.641 53.517 52.037 -0.268 0.000 0.628 41 A CB -0.283 18.701 19.000 -0.027 0.000 0.814 41 A HN 0.309 nan 8.150 nan 0.000 0.444 42 K N -0.587 119.720 120.400 -0.155 0.000 2.103 42 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 42 K C 1.930 178.455 176.600 -0.125 0.000 1.052 42 K CA 1.121 57.342 56.287 -0.111 0.000 0.945 42 K CB -0.055 32.419 32.500 -0.043 0.000 0.722 42 K HN 0.274 nan 8.250 nan 0.000 0.443 43 E N 0.177 120.307 120.200 -0.118 0.000 2.204 43 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 43 E C 2.020 178.554 176.600 -0.110 0.000 0.990 43 E CA 1.032 57.379 56.400 -0.088 0.000 0.821 43 E CB -0.144 29.523 29.700 -0.055 0.000 0.750 43 E HN 0.449 nan 8.360 nan 0.000 0.477 44 G N 0.759 109.420 108.800 -0.232 0.000 2.395 44 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.214 44 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.214 44 G C 1.769 176.602 174.900 -0.111 0.000 1.177 44 G CA 0.322 45.307 45.100 -0.192 0.000 0.794 44 G HN 0.199 nan 8.290 nan 0.000 0.532 45 I N 0.362 120.811 120.570 -0.202 0.000 2.208 45 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 45 I C 2.612 178.712 176.117 -0.029 0.000 1.097 45 I CA 0.896 62.161 61.300 -0.057 0.000 1.363 45 I CB -0.112 37.852 38.000 -0.061 0.000 1.051 45 I HN -0.027 nan 8.210 nan 0.000 0.413 46 K N 0.985 121.360 120.400 -0.042 0.000 2.360 46 K HA -0.119 4.200 4.320 -0.001 0.000 0.201 46 K C 1.742 178.336 176.600 -0.010 0.000 1.046 46 K CA 1.261 57.535 56.287 -0.020 0.000 0.940 46 K CB -0.270 32.217 32.500 -0.022 0.000 0.748 46 K HN 0.391 nan 8.250 nan 0.000 0.465 47 R N -1.598 118.897 120.500 -0.007 0.000 2.397 47 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 47 R C 0.957 177.264 176.300 0.012 0.000 0.914 47 R CA 0.531 56.634 56.100 0.005 0.000 1.071 47 R CB 0.797 31.102 30.300 0.010 0.000 1.116 47 R HN 0.303 nan 8.270 nan 0.000 0.524 48 G N 1.118 109.926 108.800 0.013 0.000 2.339 48 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.209 48 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.209 48 G C -0.193 174.718 174.900 0.018 0.000 1.015 48 G CA -0.540 44.564 45.100 0.007 0.000 0.635 48 G HN 0.360 nan 8.290 nan 0.000 0.499 49 E N 1.847 122.084 120.200 0.062 0.000 2.694 49 E HA 0.280 4.630 4.350 -0.001 0.000 0.250 49 E C 1.417 178.055 176.600 0.064 0.000 0.963 49 E CA 0.832 57.286 56.400 0.089 0.000 0.949 49 E CB 0.455 30.291 29.700 0.226 0.000 0.911 49 E HN 0.537 nan 8.360 nan 0.000 0.500 50 T N -0.791 113.729 114.554 -0.057 0.000 3.092 50 T HA 0.047 4.397 4.350 -0.001 0.000 0.258 50 T C 0.577 175.149 174.700 -0.213 0.000 1.031 50 T CA -0.316 61.701 62.100 -0.137 0.000 0.925 50 T CB 0.356 69.098 68.868 -0.209 0.000 1.036 50 T HN 0.202 nan 8.240 nan 0.000 0.544 51 D N 1.578 121.838 120.400 -0.232 0.000 2.297 51 D HA 0.023 4.663 4.640 -0.001 0.000 0.233 51 D C 1.577 177.594 176.300 -0.472 0.000 1.056 51 D CA 0.898 54.676 54.000 -0.370 0.000 0.938 51 D CB -0.010 40.580 40.800 -0.350 0.000 1.048 51 D HN 0.469 nan 8.370 nan 0.000 0.442 52 H N -0.475 118.308 119.070 -0.478 0.000 2.551 52 H HA 0.086 4.642 4.556 -0.000 0.000 0.271 52 H C 0.026 175.245 175.328 -0.180 0.000 0.984 52 H CA 0.071 55.941 56.048 -0.296 0.000 1.164 52 H CB 0.629 30.247 29.762 -0.240 0.000 1.437 52 H HN 0.168 nan 8.280 nan 0.000 0.550 53 H N 0.810 119.920 119.070 0.066 0.000 2.502 53 H HA 0.385 4.941 4.556 -0.001 0.000 0.327 53 H C 0.329 175.674 175.328 0.029 0.000 1.099 53 H CA -0.592 55.486 56.048 0.050 0.000 1.323 53 H CB 1.111 30.886 29.762 0.022 0.000 1.450 53 H HN 0.184 nan 8.280 nan 0.000 0.502 54 A N 2.294 125.229 122.820 0.192 0.000 2.407 54 A HA 0.206 4.526 4.320 -0.001 0.000 0.248 54 A C 1.440 179.106 177.584 0.136 0.000 1.082 54 A CA -0.217 51.915 52.037 0.160 0.000 0.785 54 A CB 0.121 19.218 19.000 0.161 0.000 1.020 54 A HN 0.654 nan 8.150 nan 0.000 0.489 55 V N 0.229 120.229 119.914 0.143 0.000 3.461 55 V HA 0.268 4.388 4.120 -0.001 0.000 0.267 55 V C 0.682 176.841 176.094 0.110 0.000 1.186 55 V CA 1.087 63.459 62.300 0.121 0.000 1.154 55 V CB -2.061 29.861 31.823 0.165 0.000 0.802 55 V HN 1.420 nan 8.190 nan 0.000 0.474 56 S N 0.145 115.917 115.700 0.120 0.000 2.615 56 S HA 0.395 4.865 4.470 -0.001 0.000 0.268 56 S C 0.320 174.983 174.600 0.105 0.000 1.146 56 S CA -0.414 57.846 58.200 0.100 0.000 0.818 56 S CB 1.280 64.540 63.200 0.101 0.000 1.111 56 S HN 0.477 nan 8.310 nan 0.000 0.465 57 R N 0.168 120.719 120.500 0.085 0.000 2.323 57 R HA 0.228 4.567 4.340 -0.001 0.000 0.198 57 R C 1.479 177.844 176.300 0.108 0.000 0.988 57 R CA 0.776 56.921 56.100 0.075 0.000 1.041 57 R CB -0.928 29.397 30.300 0.042 0.000 0.926 57 R HN 0.721 nan 8.270 nan 0.000 0.476 58 G N 0.662 109.570 108.800 0.179 0.000 2.448 58 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 58 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 58 G C 1.241 176.343 174.900 0.337 0.000 1.135 58 G CA 0.352 45.668 45.100 0.360 0.000 0.784 58 G HN 0.300 nan 8.290 nan 0.000 0.543 59 S N 1.148 116.970 115.700 0.202 0.000 2.343 59 S HA -0.066 4.404 4.470 -0.001 0.000 0.219 59 S C 2.850 177.319 174.600 -0.218 0.000 1.033 59 S CA 1.291 59.512 58.200 0.035 0.000 1.014 59 S CB -0.514 62.774 63.200 0.146 0.000 0.915 59 S HN 0.564 nan 8.310 nan 0.000 0.435 60 A N 1.404 124.172 122.820 -0.087 0.000 1.948 60 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 60 A C 2.021 179.521 177.584 -0.140 0.000 1.177 60 A CA 2.099 54.070 52.037 -0.109 0.000 0.636 60 A CB -0.559 18.419 19.000 -0.037 0.000 0.815 60 A HN 0.490 nan 8.150 nan 0.000 0.449 61 K N -0.987 119.360 120.400 -0.088 0.000 2.002 61 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 61 K C 1.916 178.386 176.600 -0.217 0.000 1.048 61 K CA 1.517 57.741 56.287 -0.105 0.000 0.930 61 K CB -0.325 32.221 32.500 0.076 0.000 0.714 61 K HN 0.313 nan 8.250 nan 0.000 0.438 62 L N 1.803 122.803 121.223 -0.371 0.000 2.046 62 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 62 L C 2.391 178.996 176.870 -0.443 0.000 1.077 62 L CA 1.688 56.168 54.840 -0.600 0.000 0.747 62 L CB -0.653 40.754 42.059 -1.088 0.000 0.896 62 L HN 0.198 nan 8.230 nan 0.000 0.432 63 R N -1.437 118.659 120.500 -0.673 0.000 2.159 63 R HA -0.322 4.018 4.340 -0.001 0.000 0.249 63 R C 2.276 178.475 176.300 -0.169 0.000 1.136 63 R CA 2.674 58.471 56.100 -0.505 0.000 0.951 63 R CB -1.044 29.026 30.300 -0.384 0.000 0.876 63 R HN 0.597 nan 8.270 nan 0.000 0.440 64 W N 0.196 121.293 121.300 -0.339 0.000 2.338 64 W HA -0.192 4.468 4.660 -0.001 0.000 0.304 64 W C 1.701 178.034 176.519 -0.309 0.000 1.212 64 W CA 1.819 58.962 57.345 -0.336 0.000 1.264 64 W CB -0.422 28.760 29.460 -0.464 0.000 1.142 64 W HN 0.115 nan 8.180 nan 0.000 0.512 65 F N -1.140 118.843 119.950 0.055 0.000 2.206 65 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 65 F C 2.193 177.863 175.800 -0.216 0.000 1.090 65 F CA 1.225 59.172 58.000 -0.088 0.000 1.323 65 F CB -0.842 38.101 39.000 -0.096 0.000 1.028 65 F HN -0.318 nan 8.300 nan 0.000 0.492 66 V N 0.633 120.554 119.914 0.012 0.000 2.346 66 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 66 V C 2.167 178.227 176.094 -0.057 0.000 1.037 66 V CA 1.949 64.247 62.300 -0.003 0.000 1.029 66 V CB -0.690 31.195 31.823 0.104 0.000 0.663 66 V HN 0.404 nan 8.190 nan 0.000 0.454 67 E N 0.568 120.713 120.200 -0.092 0.000 2.510 67 E HA -0.206 4.144 4.350 -0.001 0.000 0.202 67 E C 1.714 178.187 176.600 -0.212 0.000 1.072 67 E CA 0.958 57.282 56.400 -0.127 0.000 0.883 67 E CB -0.157 29.473 29.700 -0.117 0.000 0.818 67 E HN 0.496 nan 8.360 nan 0.000 0.548 68 R N 0.201 120.536 120.500 -0.275 0.000 2.577 68 R HA 0.154 4.494 4.340 -0.001 0.000 0.344 68 R C -0.250 175.941 176.300 -0.182 0.000 1.037 68 R CA -0.064 55.859 56.100 -0.296 0.000 1.102 68 R CB 0.361 30.348 30.300 -0.523 0.000 1.313 68 R HN 0.083 nan 8.270 nan 0.000 0.561 69 N N 0.413 119.035 118.700 -0.130 0.000 2.681 69 N HA -0.241 4.498 4.740 -0.001 0.000 0.250 69 N C 0.509 175.961 175.510 -0.097 0.000 1.133 69 N CA 0.836 53.827 53.050 -0.099 0.000 0.732 69 N CB -1.296 37.138 38.487 -0.087 0.000 1.107 69 N HN 0.343 nan 8.380 nan 0.000 0.559 70 L N -0.997 120.176 121.223 -0.083 0.000 2.156 70 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 70 L C 0.997 177.777 176.870 -0.151 0.000 1.095 70 L CA 0.869 55.670 54.840 -0.064 0.000 0.770 70 L CB 0.196 42.300 42.059 0.075 0.000 0.914 70 L HN 0.139 nan 8.230 nan 0.000 0.439 71 V N -0.857 118.974 119.914 -0.139 0.000 2.777 71 V HA 0.308 4.427 4.120 -0.001 0.000 0.306 71 V C -0.939 175.083 176.094 -0.120 0.000 1.112 71 V CA -0.357 61.830 62.300 -0.188 0.000 0.917 71 V CB 2.215 33.885 31.823 -0.255 0.000 1.018 71 V HN 0.011 nan 8.190 nan 0.000 0.426 72 T N 8.378 122.862 114.554 -0.118 0.000 3.149 72 T HA 0.391 4.741 4.350 -0.001 0.000 0.373 72 T C -2.787 171.870 174.700 -0.072 0.000 1.364 72 T CA -1.179 60.873 62.100 -0.080 0.000 1.110 72 T CB 0.868 69.691 68.868 -0.075 0.000 1.127 72 T HN 0.581 nan 8.240 nan 0.000 0.576 73 P HA 0.057 nan 4.420 nan 0.000 0.261 73 P C -0.152 177.123 177.300 -0.041 0.000 1.183 73 P CA 0.340 63.414 63.100 -0.044 0.000 0.761 73 P CB 0.603 32.282 31.700 -0.034 0.000 0.785 74 E N 1.755 121.937 120.200 -0.031 0.000 2.433 74 E HA 0.534 4.884 4.350 -0.001 0.000 0.278 74 E C 0.188 176.779 176.600 -0.016 0.000 0.976 74 E CA -0.740 55.644 56.400 -0.027 0.000 0.793 74 E CB 1.291 30.975 29.700 -0.027 0.000 1.311 74 E HN 0.504 nan 8.360 nan 0.000 0.460 75 G N 2.068 110.858 108.800 -0.017 0.000 2.536 75 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.280 75 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.280 75 G C -0.430 174.466 174.900 -0.007 0.000 1.152 75 G CA 0.399 45.493 45.100 -0.010 0.000 0.970 75 G HN 0.674 nan 8.290 nan 0.000 0.549 76 K N 0.654 121.058 120.400 0.007 0.000 2.268 76 K HA 0.535 4.855 4.320 -0.001 0.000 0.276 76 K C -0.153 176.464 176.600 0.029 0.000 1.080 76 K CA -0.481 55.816 56.287 0.016 0.000 0.910 76 K CB 0.773 33.289 32.500 0.027 0.000 1.163 76 K HN 0.408 nan 8.250 nan 0.000 0.465 77 V N 4.954 124.880 119.914 0.020 0.000 2.406 77 V HA 0.167 4.287 4.120 -0.001 0.000 0.272 77 V C 0.030 176.142 176.094 0.030 0.000 1.043 77 V CA -0.801 61.514 62.300 0.026 0.000 0.915 77 V CB 1.368 33.202 31.823 0.019 0.000 0.988 77 V HN 0.423 nan 8.190 nan 0.000 0.466 78 V N 3.989 123.922 119.914 0.032 0.000 2.394 78 V HA 0.315 4.434 4.120 -0.001 0.000 0.282 78 V C -0.133 175.928 176.094 -0.056 0.000 1.031 78 V CA -0.395 61.898 62.300 -0.012 0.000 0.881 78 V CB 1.744 33.561 31.823 -0.009 0.000 0.982 78 V HN 0.912 nan 8.190 nan 0.000 0.451 79 D N 5.153 125.522 120.400 -0.052 0.000 2.485 79 D HA 0.308 4.948 4.640 -0.001 0.000 0.221 79 D C -0.215 175.998 176.300 -0.145 0.000 1.112 79 D CA -0.234 53.747 54.000 -0.031 0.000 0.911 79 D CB 0.572 41.395 40.800 0.039 0.000 1.019 79 D HN 0.395 nan 8.370 nan 0.000 0.516 80 L N 3.191 124.271 121.223 -0.239 0.000 2.369 80 L HA 0.366 4.706 4.340 -0.001 0.000 0.279 80 L C 1.392 178.093 176.870 -0.281 0.000 1.108 80 L CA -0.186 54.455 54.840 -0.332 0.000 0.852 80 L CB 0.785 42.553 42.059 -0.485 0.000 1.169 80 L HN 0.689 nan 8.230 nan 0.000 0.452 81 G N 2.403 111.051 108.800 -0.253 0.000 2.401 81 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.283 81 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.283 81 G C 0.671 175.432 174.900 -0.232 0.000 1.117 81 G CA 0.017 44.975 45.100 -0.236 0.000 1.051 81 G HN 0.971 nan 8.290 nan 0.000 0.510 82 C N -0.641 118.557 119.300 -0.171 0.000 2.481 82 C HA 0.543 5.002 4.460 -0.001 0.000 0.275 82 C C 2.648 177.569 174.990 -0.115 0.000 1.419 82 C CA 0.592 59.526 59.018 -0.141 0.000 1.773 82 C CB -1.158 26.530 27.740 -0.087 0.000 1.862 82 C HN 2.473 nan 8.230 nan 0.000 0.530 83 G N 1.604 110.342 108.800 -0.103 0.000 2.622 83 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.307 83 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.307 83 G C 1.088 175.983 174.900 -0.007 0.000 1.226 83 G CA 0.846 45.909 45.100 -0.061 0.000 0.997 83 G HN 0.519 nan 8.290 nan 0.000 0.551 84 R N 1.261 121.776 120.500 0.026 0.000 2.105 84 R HA 0.144 4.483 4.340 -0.001 0.000 0.239 84 R C 2.192 178.572 176.300 0.133 0.000 1.135 84 R CA 1.998 58.148 56.100 0.083 0.000 0.967 84 R CB -0.393 29.966 30.300 0.097 0.000 0.861 84 R HN 1.915 nan 8.270 nan 0.000 0.442 85 G N -2.107 106.759 108.800 0.110 0.000 2.276 85 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.177 85 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.177 85 G C 0.724 175.771 174.900 0.245 0.000 1.017 85 G CA -0.047 45.110 45.100 0.095 0.000 0.750 85 G HN 0.434 nan 8.290 nan 0.000 0.506 86 G N 0.093 109.053 108.800 0.266 0.000 2.442 86 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.219 86 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.219 86 G C 1.381 176.578 174.900 0.495 0.000 1.141 86 G CA 1.642 46.961 45.100 0.365 0.000 0.763 86 G HN 0.387 nan 8.290 nan 0.000 0.554 87 W N 1.174 122.546 121.300 0.119 0.000 2.518 87 W HA 0.205 4.865 4.660 -0.000 0.000 0.273 87 W C 2.805 179.415 176.519 0.152 0.000 1.247 87 W CA 0.634 58.056 57.345 0.128 0.000 1.288 87 W CB -0.563 28.938 29.460 0.068 0.000 1.107 87 W HN 0.159 nan 8.180 nan 0.000 0.586 88 S N -0.994 114.875 115.700 0.281 0.000 2.336 88 S HA -0.142 4.327 4.470 -0.001 0.000 0.216 88 S C 1.616 176.289 174.600 0.123 0.000 1.032 88 S CA 0.960 59.224 58.200 0.107 0.000 0.973 88 S CB -1.007 62.144 63.200 -0.082 0.000 0.888 88 S HN 0.223 nan 8.310 nan 0.000 0.455 89 Y N 0.179 120.592 120.300 0.189 0.000 2.315 89 Y HA -0.243 4.307 4.550 -0.001 0.000 0.288 89 Y C 2.353 178.361 175.900 0.179 0.000 1.154 89 Y CA 1.544 59.746 58.100 0.171 0.000 1.229 89 Y CB -0.322 38.245 38.460 0.178 0.000 0.980 89 Y HN 0.380 nan 8.280 nan 0.000 0.540 90 Y N -0.866 119.596 120.300 0.269 0.000 2.243 90 Y HA -0.208 4.342 4.550 -0.001 0.000 0.293 90 Y C 2.288 178.258 175.900 0.118 0.000 1.124 90 Y CA 0.871 59.076 58.100 0.175 0.000 1.159 90 Y CB -0.803 37.734 38.460 0.128 0.000 1.008 90 Y HN 0.085 nan 8.280 nan 0.000 0.527 91 C N 0.814 120.138 119.300 0.040 0.000 2.422 91 C HA -0.082 4.378 4.460 -0.001 0.000 0.279 91 C C 2.995 177.931 174.990 -0.090 0.000 1.305 91 C CA 1.302 60.271 59.018 -0.081 0.000 1.757 91 C CB -1.783 25.978 27.740 0.035 0.000 1.962 91 C HN 0.842 nan 8.230 nan 0.000 0.499 92 G N 0.452 109.247 108.800 -0.009 0.000 2.469 92 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.220 92 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.220 92 G C 1.646 176.505 174.900 -0.069 0.000 1.136 92 G CA 1.175 46.267 45.100 -0.013 0.000 0.759 92 G HN 0.603 nan 8.290 nan 0.000 0.562 93 G N -0.348 108.437 108.800 -0.026 0.000 2.920 93 G HA2 0.301 4.261 3.960 -0.001 0.000 0.208 93 G HA3 0.301 4.261 3.960 -0.001 0.000 0.208 93 G C 0.475 175.399 174.900 0.039 0.000 1.159 93 G CA -0.446 44.706 45.100 0.088 0.000 0.784 93 G HN 0.366 nan 8.290 nan 0.000 0.535 94 L N 0.817 121.983 121.223 -0.095 0.000 2.261 94 L HA 0.229 4.568 4.340 -0.001 0.000 0.289 94 L C 1.593 178.438 176.870 -0.042 0.000 1.059 94 L CA -0.597 54.181 54.840 -0.103 0.000 0.816 94 L CB 1.382 43.335 42.059 -0.177 0.000 1.191 94 L HN 0.123 nan 8.230 nan 0.000 0.431 95 K N 2.209 122.606 120.400 -0.005 0.000 2.163 95 K HA -0.314 4.005 4.320 -0.001 0.000 0.222 95 K C 1.093 177.682 176.600 -0.020 0.000 0.990 95 K CA 2.452 58.740 56.287 0.001 0.000 0.959 95 K CB -0.009 32.487 32.500 -0.006 0.000 0.882 95 K HN 0.575 nan 8.250 nan 0.000 0.472 96 N N -0.052 118.629 118.700 -0.032 0.000 2.485 96 N HA 0.024 4.763 4.740 -0.001 0.000 0.199 96 N C -1.105 174.384 175.510 -0.036 0.000 1.236 96 N CA 0.236 53.267 53.050 -0.032 0.000 0.852 96 N CB 0.315 38.782 38.487 -0.033 0.000 1.018 96 N HN -0.057 nan 8.380 nan 0.000 0.457 97 V N 0.102 119.990 119.914 -0.044 0.000 2.495 97 V HA 0.350 4.469 4.120 -0.001 0.000 0.298 97 V C 0.917 176.979 176.094 -0.054 0.000 1.031 97 V CA -0.631 61.641 62.300 -0.047 0.000 0.871 97 V CB 2.571 34.361 31.823 -0.056 0.000 0.988 97 V HN 0.015 nan 8.190 nan 0.000 0.432 98 R N 1.827 122.300 120.500 -0.045 0.000 2.009 98 R HA 0.311 4.650 4.340 -0.001 0.000 0.206 98 R C 0.435 176.703 176.300 -0.053 0.000 1.356 98 R CA 0.021 56.092 56.100 -0.050 0.000 1.088 98 R CB 0.322 30.600 30.300 -0.036 0.000 0.959 98 R HN 0.677 nan 8.270 nan 0.000 0.469 99 E N 1.055 121.234 120.200 -0.035 0.000 2.175 99 E HA 0.296 4.646 4.350 -0.001 0.000 0.278 99 E C -1.442 175.145 176.600 -0.022 0.000 0.969 99 E CA -0.416 55.967 56.400 -0.030 0.000 0.796 99 E CB 1.865 31.557 29.700 -0.014 0.000 1.104 99 E HN -0.096 nan 8.360 nan 0.000 0.395 100 V N 4.726 124.624 119.914 -0.028 0.000 2.409 100 V HA 0.301 4.420 4.120 -0.001 0.000 0.291 100 V C -0.316 175.766 176.094 -0.021 0.000 1.020 100 V CA -0.711 61.578 62.300 -0.019 0.000 0.848 100 V CB 1.517 33.326 31.823 -0.024 0.000 0.990 100 V HN 0.548 nan 8.190 nan 0.000 0.430 101 K N 3.427 123.822 120.400 -0.008 0.000 2.367 101 K HA 0.673 4.993 4.320 -0.001 0.000 0.263 101 K C 0.055 176.640 176.600 -0.024 0.000 1.000 101 K CA -0.283 56.000 56.287 -0.006 0.000 0.891 101 K CB 1.314 33.828 32.500 0.024 0.000 1.117 101 K HN 0.884 nan 8.250 nan 0.000 0.443 102 G N 4.415 113.188 108.800 -0.044 0.000 2.416 102 G HA2 0.594 4.553 3.960 -0.001 0.000 0.324 102 G HA3 0.594 4.553 3.960 -0.001 0.000 0.324 102 G C -1.095 173.769 174.900 -0.059 0.000 1.194 102 G CA -0.646 44.417 45.100 -0.062 0.000 0.922 102 G HN 0.501 nan 8.290 nan 0.000 0.467 103 L N 1.220 122.394 121.223 -0.082 0.000 2.408 103 L HA 0.797 5.136 4.340 -0.001 0.000 0.268 103 L C -0.121 176.691 176.870 -0.097 0.000 0.986 103 L CA -0.753 54.043 54.840 -0.073 0.000 0.820 103 L CB 2.776 44.791 42.059 -0.073 0.000 1.303 103 L HN 0.601 nan 8.230 nan 0.000 0.411 104 T N 0.044 114.558 114.554 -0.066 0.000 2.886 104 T HA 0.221 4.571 4.350 -0.001 0.000 0.330 104 T C 0.311 174.994 174.700 -0.029 0.000 1.488 104 T CA -0.545 61.511 62.100 -0.073 0.000 1.054 104 T CB 2.062 70.887 68.868 -0.071 0.000 1.348 104 T HN 0.646 nan 8.240 nan 0.000 0.489 105 K N 1.354 121.735 120.400 -0.033 0.000 1.973 105 K HA 0.173 4.493 4.320 -0.001 0.000 0.212 105 K C 1.421 178.081 176.600 0.100 0.000 1.047 105 K CA 1.558 57.869 56.287 0.040 0.000 0.937 105 K CB -0.818 31.694 32.500 0.021 0.000 0.721 105 K HN 0.988 nan 8.250 nan 0.000 0.440 106 G N -0.029 108.842 108.800 0.119 0.000 2.528 106 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.262 106 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.262 106 G C 0.307 175.310 174.900 0.172 0.000 1.200 106 G CA 0.042 45.222 45.100 0.134 0.000 0.951 106 G HN 0.862 nan 8.290 nan 0.000 0.566 107 G N -1.117 107.732 108.800 0.081 0.000 2.877 107 G HA2 0.231 4.191 3.960 -0.001 0.000 0.279 107 G HA3 0.231 4.191 3.960 -0.001 0.000 0.279 107 G C -1.884 172.996 174.900 -0.034 0.000 1.431 107 G CA 0.496 45.610 45.100 0.023 0.000 0.883 107 G HN 1.382 nan 8.290 nan 0.000 0.547 108 P HA 0.354 nan 4.420 nan 0.000 0.266 108 P C 1.150 178.335 177.300 -0.193 0.000 1.195 108 P CA 1.882 64.928 63.100 -0.090 0.000 0.768 108 P CB 0.515 32.170 31.700 -0.076 0.000 0.838 109 G N 0.778 109.499 108.800 -0.133 0.000 2.189 109 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.267 109 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.267 109 G C 0.127 174.960 174.900 -0.112 0.000 0.975 109 G CA 0.117 45.125 45.100 -0.153 0.000 0.644 109 G HN 0.688 nan 8.290 nan 0.000 0.537 110 H N 0.056 119.134 119.070 0.014 0.000 2.679 110 H HA 0.527 5.083 4.556 -0.001 0.000 0.367 110 H C -0.065 175.270 175.328 0.011 0.000 1.162 110 H CA -1.253 54.803 56.048 0.013 0.000 1.181 110 H CB 1.187 30.956 29.762 0.012 0.000 1.693 110 H HN 0.115 nan 8.280 nan 0.000 0.538 111 E N 1.990 122.276 120.200 0.143 0.000 2.480 111 E HA -0.002 4.348 4.350 -0.001 0.000 0.258 111 E C 0.045 176.688 176.600 0.071 0.000 0.984 111 E CA 0.239 56.685 56.400 0.078 0.000 0.930 111 E CB 0.449 30.175 29.700 0.044 0.000 0.936 111 E HN 0.404 nan 8.360 nan 0.000 0.466 112 E N 3.567 123.805 120.200 0.062 0.000 2.216 112 E HA 0.293 4.642 4.350 -0.001 0.000 0.279 112 E C -2.208 174.426 176.600 0.058 0.000 0.997 112 E CA -2.174 54.260 56.400 0.056 0.000 0.817 112 E CB 0.886 30.616 29.700 0.050 0.000 1.096 112 E HN 0.130 nan 8.360 nan 0.000 0.393 113 P HA 0.041 nan 4.420 nan 0.000 0.264 113 P C -0.426 176.938 177.300 0.106 0.000 1.193 113 P CA 0.470 63.617 63.100 0.078 0.000 0.763 113 P CB 0.299 32.030 31.700 0.051 0.000 0.810 114 I N 6.200 126.867 120.570 0.161 0.000 2.359 114 I HA 0.277 4.446 4.170 -0.001 0.000 0.294 114 I C -1.843 174.398 176.117 0.207 0.000 0.987 114 I CA -2.538 58.845 61.300 0.138 0.000 1.225 114 I CB 1.452 39.514 38.000 0.103 0.000 1.366 114 I HN 0.217 nan 8.210 nan 0.000 0.466 115 P HA 0.170 nan 4.420 nan 0.000 0.271 115 P C -1.053 176.220 177.300 -0.045 0.000 1.233 115 P CA -0.011 63.151 63.100 0.103 0.000 0.764 115 P CB 0.706 32.416 31.700 0.016 0.000 0.825 116 M N 2.036 121.563 119.600 -0.121 0.000 2.591 116 M HA 0.203 4.683 4.480 -0.001 0.000 0.306 116 M C 0.638 176.637 176.300 -0.502 0.000 1.190 116 M CA -0.663 54.388 55.300 -0.415 0.000 0.889 116 M CB 2.083 34.155 32.600 -0.879 0.000 1.728 116 M HN 0.335 nan 8.290 nan 0.000 0.458 117 S N -0.653 114.708 115.700 -0.565 0.000 2.506 117 S HA 0.211 4.681 4.470 -0.001 0.000 0.245 117 S C 0.418 174.893 174.600 -0.209 0.000 1.088 117 S CA -0.513 57.188 58.200 -0.832 0.000 1.099 117 S CB -0.934 61.862 63.200 -0.674 0.000 0.805 117 S HN 0.780 nan 8.310 nan 0.000 0.461 118 T N -0.859 113.660 114.554 -0.060 0.000 2.828 118 T HA 0.304 4.654 4.350 -0.001 0.000 0.290 118 T C -0.114 174.772 174.700 0.310 0.000 1.019 118 T CA -0.654 61.490 62.100 0.073 0.000 1.031 118 T CB 0.040 68.914 68.868 0.011 0.000 1.001 118 T HN 0.348 nan 8.240 nan 0.000 0.531 119 Y N 1.264 121.632 120.300 0.113 0.000 2.815 119 Y HA 0.313 4.862 4.550 -0.000 0.000 0.346 119 Y C 1.426 177.387 175.900 0.101 0.000 1.267 119 Y CA 0.985 59.144 58.100 0.100 0.000 1.604 119 Y CB -0.803 37.681 38.460 0.039 0.000 1.218 119 Y HN 1.235 nan 8.280 nan 0.000 0.527 120 G N 5.708 114.261 108.800 -0.412 0.000 2.144 120 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 120 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 120 G C 0.947 175.760 174.900 -0.145 0.000 0.988 120 G CA 0.195 45.038 45.100 -0.429 0.000 0.659 120 G HN 0.980 nan 8.290 nan 0.000 0.522 121 W N 1.864 123.149 121.300 -0.025 0.000 2.350 121 W HA -0.220 4.440 4.660 -0.001 0.000 0.289 121 W C 1.544 178.091 176.519 0.048 0.000 1.215 121 W CA 1.451 58.857 57.345 0.102 0.000 1.236 121 W CB -1.059 28.471 29.460 0.116 0.000 1.130 121 W HN 0.601 nan 8.180 nan 0.000 0.541 122 N N 1.695 119.837 118.700 -0.930 0.000 2.443 122 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 122 N C 1.545 176.829 175.510 -0.377 0.000 1.037 122 N CA 1.776 54.259 53.050 -0.945 0.000 0.896 122 N CB -0.823 36.919 38.487 -1.243 0.000 0.959 122 N HN 0.277 nan 8.380 nan 0.000 0.442 123 L N -0.140 120.931 121.223 -0.254 0.000 2.607 123 L HA 0.315 4.655 4.340 -0.001 0.000 0.228 123 L C -0.353 176.475 176.870 -0.070 0.000 1.123 123 L CA -0.359 54.391 54.840 -0.150 0.000 0.890 123 L CB 0.213 42.179 42.059 -0.155 0.000 1.103 123 L HN 0.040 nan 8.230 nan 0.000 0.468 124 V N 1.485 121.387 119.914 -0.019 0.000 2.370 124 V HA 0.380 4.500 4.120 -0.001 0.000 0.283 124 V C -0.069 176.029 176.094 0.006 0.000 1.023 124 V CA -0.599 61.690 62.300 -0.018 0.000 0.857 124 V CB 1.404 33.198 31.823 -0.048 0.000 0.985 124 V HN 0.406 nan 8.190 nan 0.000 0.443 125 R N 5.177 125.667 120.500 -0.017 0.000 2.480 125 R HA 0.836 5.176 4.340 -0.001 0.000 0.306 125 R C -1.690 174.593 176.300 -0.028 0.000 0.958 125 R CA -0.734 55.367 56.100 0.002 0.000 0.861 125 R CB 1.513 31.824 30.300 0.019 0.000 1.171 125 R HN 0.593 nan 8.270 nan 0.000 0.445 126 L N 2.864 124.072 121.223 -0.026 0.000 2.341 126 L HA 0.457 4.797 4.340 -0.001 0.000 0.278 126 L C -0.405 176.461 176.870 -0.007 0.000 1.005 126 L CA -0.899 53.916 54.840 -0.042 0.000 0.818 126 L CB 2.143 44.155 42.059 -0.078 0.000 1.259 126 L HN 0.651 nan 8.230 nan 0.000 0.418 127 Q N 1.565 121.361 119.800 -0.007 0.000 2.333 127 Q HA 0.389 4.729 4.340 -0.001 0.000 0.268 127 Q C -0.623 175.382 176.000 0.007 0.000 1.007 127 Q CA -0.175 55.633 55.803 0.008 0.000 0.810 127 Q CB 2.511 31.259 28.738 0.015 0.000 1.264 127 Q HN 0.647 nan 8.270 nan 0.000 0.452 128 S N 1.148 116.860 115.700 0.019 0.000 2.669 128 S HA 0.605 5.074 4.470 -0.001 0.000 0.270 128 S C 0.954 175.574 174.600 0.033 0.000 1.225 128 S CA 0.693 58.908 58.200 0.026 0.000 0.991 128 S CB 0.723 63.943 63.200 0.034 0.000 0.987 128 S HN 0.976 nan 8.310 nan 0.000 0.552 129 G N 0.230 109.056 108.800 0.043 0.000 2.189 129 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.267 129 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.267 129 G C 0.004 174.935 174.900 0.051 0.000 0.975 129 G CA 0.361 45.491 45.100 0.049 0.000 0.644 129 G HN 0.970 nan 8.290 nan 0.000 0.537 130 V N 1.317 121.256 119.914 0.042 0.000 2.481 130 V HA 0.538 4.658 4.120 -0.001 0.000 0.286 130 V C 0.083 176.208 176.094 0.052 0.000 1.042 130 V CA -0.661 61.668 62.300 0.049 0.000 0.928 130 V CB 1.913 33.756 31.823 0.033 0.000 0.986 130 V HN 0.363 nan 8.190 nan 0.000 0.462 131 D N 3.261 123.719 120.400 0.096 0.000 2.233 131 D HA 0.227 4.866 4.640 -0.001 0.000 0.240 131 D C 0.789 177.158 176.300 0.116 0.000 1.074 131 D CA -0.356 53.721 54.000 0.129 0.000 0.838 131 D CB 2.242 43.199 40.800 0.262 0.000 1.124 131 D HN 0.362 nan 8.370 nan 0.000 0.475 132 V N 2.386 122.267 119.914 -0.055 0.000 2.649 132 V HA 0.028 4.147 4.120 -0.001 0.000 0.248 132 V C 1.908 177.951 176.094 -0.086 0.000 1.054 132 V CA 0.740 62.968 62.300 -0.119 0.000 1.073 132 V CB -1.136 30.491 31.823 -0.326 0.000 0.699 132 V HN 0.457 nan 8.190 nan 0.000 0.463 133 F N 0.194 120.125 119.950 -0.031 0.000 2.583 133 F HA 0.173 4.700 4.527 -0.001 0.000 0.297 133 F C 1.183 176.611 175.800 -0.620 0.000 1.131 133 F CA 1.132 58.940 58.000 -0.320 0.000 1.467 133 F CB -0.221 38.470 39.000 -0.515 0.000 1.097 133 F HN 0.224 nan 8.300 nan 0.000 0.586 134 F N -0.116 119.972 119.950 0.231 0.000 2.739 134 F HA 0.313 4.840 4.527 -0.001 0.000 0.366 134 F C 0.071 175.941 175.800 0.118 0.000 1.279 134 F CA -1.082 57.014 58.000 0.159 0.000 1.151 134 F CB 0.119 39.200 39.000 0.135 0.000 1.132 134 F HN -0.258 nan 8.300 nan 0.000 0.511 135 I N -1.948 118.762 120.570 0.234 0.000 3.002 135 I HA 0.777 4.947 4.170 -0.001 0.000 0.310 135 I C -2.627 173.562 176.117 0.120 0.000 1.087 135 I CA -2.524 58.882 61.300 0.177 0.000 1.017 135 I CB 1.570 39.678 38.000 0.181 0.000 1.226 135 I HN -0.263 nan 8.210 nan 0.000 0.443 136 P HA 0.402 nan 4.420 nan 0.000 0.278 136 P C -2.660 174.470 177.300 -0.285 0.000 1.238 136 P CA -1.420 61.629 63.100 -0.085 0.000 0.794 136 P CB -0.070 31.583 31.700 -0.079 0.000 0.955 137 P HA 0.032 nan 4.420 nan 0.000 0.266 137 P C -0.185 176.555 177.300 -0.933 0.000 1.186 137 P CA 0.737 62.969 63.100 -1.446 0.000 0.767 137 P CB 0.476 31.579 31.700 -0.995 0.000 0.820 138 E N 1.258 120.838 120.200 -1.034 0.000 2.359 138 E HA 0.407 4.757 4.350 -0.001 0.000 0.266 138 E C -0.371 176.127 176.600 -0.170 0.000 0.920 138 E CA -1.104 55.093 56.400 -0.337 0.000 0.788 138 E CB 1.565 31.236 29.700 -0.049 0.000 1.279 138 E HN 0.275 nan 8.360 nan 0.000 0.438 139 R N 0.258 120.721 120.500 -0.062 0.000 2.679 139 R HA 0.238 4.578 4.340 -0.001 0.000 0.268 139 R C -0.167 176.177 176.300 0.073 0.000 1.044 139 R CA 0.107 56.206 56.100 -0.001 0.000 1.105 139 R CB -0.113 30.186 30.300 -0.001 0.000 0.989 139 R HN 0.656 nan 8.270 nan 0.000 0.447 140 C N -0.768 118.587 119.300 0.092 0.000 3.302 140 C HA 0.323 4.782 4.460 -0.001 0.000 0.347 140 C C 0.191 175.228 174.990 0.079 0.000 1.218 140 C CA -0.955 58.125 59.018 0.103 0.000 1.234 140 C CB 1.662 29.500 27.740 0.164 0.000 1.551 140 C HN 0.843 nan 8.230 nan 0.000 0.501 141 D N 0.906 121.340 120.400 0.056 0.000 2.149 141 D HA 0.080 4.720 4.640 -0.001 0.000 0.206 141 D C 0.515 176.842 176.300 0.045 0.000 0.967 141 D CA 1.456 55.482 54.000 0.042 0.000 0.848 141 D CB 0.195 41.007 40.800 0.021 0.000 0.998 141 D HN 0.744 nan 8.370 nan 0.000 0.474 142 T N 1.278 115.856 114.554 0.040 0.000 2.797 142 T HA 0.492 4.841 4.350 -0.001 0.000 0.279 142 T C -0.531 174.200 174.700 0.052 0.000 0.991 142 T CA -0.551 61.568 62.100 0.033 0.000 0.979 142 T CB 2.138 71.010 68.868 0.007 0.000 0.943 142 T HN -0.114 nan 8.240 nan 0.000 0.444 143 L N 4.955 126.217 121.223 0.064 0.000 2.349 143 L HA 0.658 4.998 4.340 -0.001 0.000 0.278 143 L C -1.466 175.432 176.870 0.047 0.000 0.996 143 L CA -0.504 54.356 54.840 0.035 0.000 0.825 143 L CB 0.658 42.731 42.059 0.023 0.000 1.243 143 L HN 0.580 nan 8.230 nan 0.000 0.412 144 L N 4.679 125.931 121.223 0.048 0.000 2.333 144 L HA 0.732 5.072 4.340 -0.001 0.000 0.269 144 L C -0.930 176.007 176.870 0.111 0.000 1.010 144 L CA -0.809 54.148 54.840 0.194 0.000 0.818 144 L CB 2.046 44.319 42.059 0.355 0.000 1.306 144 L HN 0.701 nan 8.230 nan 0.000 0.430 145 C N 1.224 120.654 119.300 0.216 0.000 2.947 145 C HA 0.305 4.764 4.460 -0.001 0.000 0.401 145 C C -0.483 174.491 174.990 -0.027 0.000 1.019 145 C CA -0.488 58.523 59.018 -0.011 0.000 1.230 145 C CB 1.168 28.862 27.740 -0.078 0.000 1.644 145 C HN 0.915 nan 8.230 nan 0.000 0.523 146 D N 3.720 123.957 120.400 -0.272 0.000 2.623 146 D HA 0.386 5.026 4.640 -0.001 0.000 0.252 146 D C 0.159 176.342 176.300 -0.194 0.000 1.294 146 D CA 0.127 53.936 54.000 -0.318 0.000 0.824 146 D CB 0.115 40.406 40.800 -0.849 0.000 1.070 146 D HN 0.650 nan 8.370 nan 0.000 0.487 147 I N 0.102 120.584 120.570 -0.146 0.000 2.440 147 I HA 0.536 4.706 4.170 -0.001 0.000 0.294 147 I C 0.671 176.765 176.117 -0.038 0.000 0.995 147 I CA -0.054 61.182 61.300 -0.107 0.000 1.306 147 I CB 1.764 39.681 38.000 -0.137 0.000 1.407 147 I HN 0.126 nan 8.210 nan 0.000 0.501 148 G N 5.140 113.934 108.800 -0.010 0.000 2.308 148 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.182 148 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.182 148 G C -1.016 173.892 174.900 0.013 0.000 1.488 148 G CA -0.864 44.242 45.100 0.010 0.000 1.144 148 G HN 0.695 nan 8.290 nan 0.000 0.608 149 E N 2.014 122.229 120.200 0.026 0.000 2.227 149 E HA 0.564 4.913 4.350 -0.001 0.000 0.282 149 E C 0.748 177.375 176.600 0.044 0.000 1.015 149 E CA -0.192 56.228 56.400 0.033 0.000 0.823 149 E CB 1.098 30.817 29.700 0.032 0.000 1.081 149 E HN 0.743 nan 8.360 nan 0.000 0.396 150 S N 3.388 119.125 115.700 0.062 0.000 2.531 150 S HA 0.188 4.658 4.470 -0.001 0.000 0.279 150 S C -0.139 174.503 174.600 0.069 0.000 1.305 150 S CA -0.612 57.638 58.200 0.083 0.000 1.058 150 S CB 1.297 64.569 63.200 0.120 0.000 0.899 150 S HN 0.420 nan 8.310 nan 0.000 0.493 151 S N 3.193 118.933 115.700 0.066 0.000 2.513 151 S HA 0.605 5.075 4.470 -0.001 0.000 0.299 151 S C -2.179 172.453 174.600 0.053 0.000 1.087 151 S CA -1.798 56.431 58.200 0.048 0.000 1.012 151 S CB 1.283 64.502 63.200 0.032 0.000 1.044 151 S HN 0.535 nan 8.310 nan 0.000 0.485 152 P HA -0.047 nan 4.420 nan 0.000 0.221 152 P C -0.130 177.184 177.300 0.024 0.000 1.145 152 P CA 0.758 63.870 63.100 0.020 0.000 0.795 152 P CB -0.003 31.693 31.700 -0.007 0.000 0.775 153 N N -0.025 118.690 118.700 0.025 0.000 2.500 153 N HA 0.086 4.826 4.740 -0.001 0.000 0.236 153 N C -1.720 173.812 175.510 0.036 0.000 1.022 153 N CA -2.285 50.780 53.050 0.025 0.000 0.935 153 N CB 0.928 39.422 38.487 0.012 0.000 1.147 153 N HN -0.065 nan 8.380 nan 0.000 0.512 154 P HA -0.077 nan 4.420 nan 0.000 0.223 154 P C 0.990 178.294 177.300 0.006 0.000 1.144 154 P CA 1.051 64.191 63.100 0.066 0.000 0.783 154 P CB 0.375 32.174 31.700 0.165 0.000 0.771 155 T N -0.581 113.980 114.554 0.010 0.000 2.851 155 T HA -0.034 4.316 4.350 -0.001 0.000 0.262 155 T C 1.887 176.575 174.700 -0.020 0.000 1.043 155 T CA 0.812 62.908 62.100 -0.008 0.000 1.140 155 T CB -0.645 68.223 68.868 -0.000 0.000 0.872 155 T HN -0.134 nan 8.240 nan 0.000 0.446 156 V N 1.777 121.685 119.914 -0.011 0.000 2.231 156 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 156 V C 2.429 178.509 176.094 -0.023 0.000 1.054 156 V CA 1.927 64.219 62.300 -0.013 0.000 1.015 156 V CB -0.657 31.166 31.823 0.000 0.000 0.638 156 V HN 0.560 nan 8.190 nan 0.000 0.444 157 E N 0.184 120.372 120.200 -0.021 0.000 2.130 157 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 157 E C 2.241 178.797 176.600 -0.074 0.000 0.998 157 E CA 1.425 57.803 56.400 -0.037 0.000 0.806 157 E CB -0.385 29.296 29.700 -0.033 0.000 0.738 157 E HN 0.626 nan 8.360 nan 0.000 0.459 158 A N 0.876 123.641 122.820 -0.092 0.000 2.019 158 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 158 A C 2.326 179.865 177.584 -0.076 0.000 1.164 158 A CA 1.603 53.578 52.037 -0.104 0.000 0.644 158 A CB -0.708 18.231 19.000 -0.101 0.000 0.805 158 A HN 0.361 nan 8.150 nan 0.000 0.449 159 G N -0.812 107.951 108.800 -0.061 0.000 2.411 159 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.213 159 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.213 159 G C 1.725 176.582 174.900 -0.071 0.000 1.166 159 G CA 0.592 45.655 45.100 -0.062 0.000 0.802 159 G HN 0.509 nan 8.290 nan 0.000 0.533 160 R N 0.008 120.474 120.500 -0.057 0.000 2.097 160 R HA -0.087 4.252 4.340 -0.001 0.000 0.236 160 R C 2.840 179.127 176.300 -0.022 0.000 1.135 160 R CA 2.035 58.110 56.100 -0.041 0.000 0.934 160 R CB -0.879 29.414 30.300 -0.012 0.000 0.846 160 R HN 0.265 nan 8.270 nan 0.000 0.431 161 T N 1.548 116.082 114.554 -0.034 0.000 2.759 161 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 161 T C 1.835 176.516 174.700 -0.032 0.000 1.042 161 T CA 1.064 63.143 62.100 -0.035 0.000 1.140 161 T CB -0.129 68.695 68.868 -0.073 0.000 0.864 161 T HN 0.143 nan 8.240 nan 0.000 0.455 162 L N 0.141 121.334 121.223 -0.049 0.000 2.056 162 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 162 L C 2.913 179.762 176.870 -0.035 0.000 1.078 162 L CA 1.206 56.017 54.840 -0.048 0.000 0.749 162 L CB -0.358 41.666 42.059 -0.058 0.000 0.901 162 L HN 0.164 nan 8.230 nan 0.000 0.433 163 R N -0.739 119.723 120.500 -0.063 0.000 2.105 163 R HA -0.158 4.181 4.340 -0.001 0.000 0.239 163 R C 2.166 178.523 176.300 0.096 0.000 1.135 163 R CA 1.373 57.412 56.100 -0.101 0.000 0.967 163 R CB -0.483 29.609 30.300 -0.347 0.000 0.861 163 R HN 0.208 nan 8.270 nan 0.000 0.442 164 V N 1.449 121.454 119.914 0.152 0.000 2.270 164 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 164 V C 2.342 178.503 176.094 0.113 0.000 1.043 164 V CA 1.646 64.066 62.300 0.199 0.000 1.014 164 V CB -0.448 31.446 31.823 0.118 0.000 0.645 164 V HN 0.268 nan 8.190 nan 0.000 0.447 165 L N 0.062 121.326 121.223 0.068 0.000 2.017 165 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 165 L C 2.507 179.416 176.870 0.066 0.000 1.073 165 L CA 1.673 56.548 54.840 0.059 0.000 0.745 165 L CB -0.940 41.116 42.059 -0.006 0.000 0.894 165 L HN 0.369 nan 8.230 nan 0.000 0.432 166 N N 0.382 119.112 118.700 0.050 0.000 2.205 166 N HA -0.200 4.540 4.740 -0.001 0.000 0.186 166 N C 1.830 177.399 175.510 0.098 0.000 1.015 166 N CA 1.285 54.368 53.050 0.054 0.000 0.862 166 N CB -0.274 38.224 38.487 0.018 0.000 0.986 166 N HN 0.203 nan 8.380 nan 0.000 0.429 167 L N 1.300 122.610 121.223 0.145 0.000 1.994 167 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 167 L C 2.380 179.377 176.870 0.211 0.000 1.071 167 L CA 1.478 56.436 54.840 0.198 0.000 0.745 167 L CB -0.980 41.194 42.059 0.192 0.000 0.892 167 L HN 0.089 nan 8.230 nan 0.000 0.431 168 V N -2.244 117.732 119.914 0.103 0.000 2.407 168 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 168 V C 2.360 178.512 176.094 0.097 0.000 1.055 168 V CA 1.974 64.309 62.300 0.059 0.000 1.049 168 V CB -1.200 30.601 31.823 -0.037 0.000 0.662 168 V HN 0.697 nan 8.190 nan 0.000 0.455 169 E N 1.351 121.597 120.200 0.077 0.000 2.048 169 E HA -0.327 4.023 4.350 -0.001 0.000 0.202 169 E C 2.071 178.723 176.600 0.087 0.000 1.021 169 E CA 2.145 58.578 56.400 0.054 0.000 0.825 169 E CB -0.272 29.488 29.700 0.100 0.000 0.756 169 E HN 0.694 nan 8.360 nan 0.000 0.454 170 N N -0.502 118.266 118.700 0.114 0.000 2.405 170 N HA -0.201 4.539 4.740 -0.001 0.000 0.189 170 N C 0.872 176.366 175.510 -0.027 0.000 1.021 170 N CA 1.194 54.272 53.050 0.047 0.000 0.891 170 N CB -0.345 38.161 38.487 0.033 0.000 0.955 170 N HN 0.410 nan 8.380 nan 0.000 0.443 171 W N 0.404 121.672 121.300 -0.054 0.000 3.114 171 W HA 0.356 5.015 4.660 -0.001 0.000 0.279 171 W C 0.228 176.705 176.519 -0.070 0.000 1.277 171 W CA -0.342 56.967 57.345 -0.059 0.000 1.630 171 W CB 0.209 29.626 29.460 -0.072 0.000 1.087 171 W HN -0.144 nan 8.180 nan 0.000 0.637 172 L N 1.362 122.638 121.223 0.088 0.000 2.325 172 L HA 0.346 4.686 4.340 -0.001 0.000 0.279 172 L C 1.034 177.957 176.870 0.088 0.000 1.054 172 L CA -0.403 54.435 54.840 -0.004 0.000 0.804 172 L CB 1.204 43.068 42.059 -0.326 0.000 1.200 172 L HN -0.187 nan 8.230 nan 0.000 0.436 173 S N 1.665 117.428 115.700 0.105 0.000 2.841 173 S HA 0.447 4.917 4.470 -0.001 0.000 0.274 173 S C -0.281 174.419 174.600 0.167 0.000 1.044 173 S CA -0.937 57.338 58.200 0.125 0.000 0.952 173 S CB 0.669 63.912 63.200 0.072 0.000 1.331 173 S HN 0.543 nan 8.310 nan 0.000 0.610 174 N N 2.137 120.906 118.700 0.114 0.000 2.514 174 N HA 0.403 5.143 4.740 -0.001 0.000 0.277 174 N C -0.245 175.327 175.510 0.103 0.000 1.126 174 N CA 0.058 53.174 53.050 0.109 0.000 0.978 174 N CB -0.170 38.355 38.487 0.064 0.000 1.106 174 N HN 0.657 nan 8.380 nan 0.000 0.461 175 N N -1.975 116.794 118.700 0.114 0.000 2.863 175 N HA -0.179 4.561 4.740 -0.001 0.000 0.245 175 N C -0.975 174.582 175.510 0.078 0.000 1.001 175 N CA 0.871 53.969 53.050 0.079 0.000 0.901 175 N CB -2.023 36.491 38.487 0.045 0.000 1.124 175 N HN 0.552 nan 8.380 nan 0.000 0.582 176 T N 2.696 117.325 114.554 0.125 0.000 2.793 176 T HA 0.017 4.367 4.350 -0.001 0.000 0.289 176 T C 0.771 175.555 174.700 0.140 0.000 0.956 176 T CA 0.019 62.197 62.100 0.130 0.000 1.177 176 T CB 0.925 69.882 68.868 0.148 0.000 0.897 176 T HN 0.009 nan 8.240 nan 0.000 0.533 177 Q N 2.809 122.628 119.800 0.032 0.000 2.311 177 Q HA 0.386 4.726 4.340 -0.001 0.000 0.272 177 Q C -0.300 175.691 176.000 -0.016 0.000 1.012 177 Q CA 0.249 56.002 55.803 -0.084 0.000 0.891 177 Q CB 0.306 28.993 28.738 -0.085 0.000 1.201 177 Q HN 0.763 nan 8.270 nan 0.000 0.391 178 F N -0.953 118.870 119.950 -0.212 0.000 2.641 178 F HA 0.593 5.120 4.527 -0.000 0.000 0.308 178 F C -1.350 174.276 175.800 -0.290 0.000 1.105 178 F CA -1.278 56.566 58.000 -0.259 0.000 0.964 178 F CB 1.072 39.854 39.000 -0.363 0.000 1.294 178 F HN 0.397 nan 8.300 nan 0.000 0.442 179 C N 3.813 123.147 119.300 0.057 0.000 2.522 179 C HA 0.842 5.302 4.460 -0.001 0.000 0.344 179 C C -1.417 173.728 174.990 0.258 0.000 1.104 179 C CA -0.387 58.630 59.018 -0.002 0.000 1.317 179 C CB 0.476 28.072 27.740 -0.241 0.000 1.896 179 C HN 0.820 nan 8.230 nan 0.000 0.443 180 V N 6.087 126.200 119.914 0.332 0.000 2.531 180 V HA 0.432 4.552 4.120 -0.001 0.000 0.301 180 V C 0.002 176.289 176.094 0.323 0.000 1.034 180 V CA -0.740 61.765 62.300 0.340 0.000 0.865 180 V CB 1.821 33.802 31.823 0.264 0.000 0.995 180 V HN 0.813 nan 8.190 nan 0.000 0.424 181 K N 3.352 123.858 120.400 0.177 0.000 2.416 181 K HA 0.347 4.667 4.320 -0.001 0.000 0.283 181 K C -0.852 175.652 176.600 -0.161 0.000 1.037 181 K CA -0.112 55.956 56.287 -0.364 0.000 0.995 181 K CB 0.810 33.164 32.500 -0.244 0.000 0.938 181 K HN 0.505 nan 8.250 nan 0.000 0.475 182 V N 7.739 127.534 119.914 -0.199 0.000 2.294 182 V HA 0.029 4.149 4.120 -0.001 0.000 0.272 182 V C 0.981 177.006 176.094 -0.115 0.000 1.027 182 V CA -0.508 61.738 62.300 -0.090 0.000 0.823 182 V CB 0.820 32.622 31.823 -0.035 0.000 1.030 182 V HN 0.848 nan 8.190 nan 0.000 0.457 183 L N 4.338 125.506 121.223 -0.092 0.000 1.994 183 L HA 0.076 4.416 4.340 -0.001 0.000 0.208 183 L C 1.168 178.013 176.870 -0.041 0.000 1.071 183 L CA 1.968 56.776 54.840 -0.054 0.000 0.745 183 L CB -0.065 41.977 42.059 -0.029 0.000 0.892 183 L HN 0.624 nan 8.230 nan 0.000 0.431 184 N N -0.206 118.417 118.700 -0.128 0.000 2.696 184 N HA 0.272 5.012 4.740 -0.001 0.000 0.246 184 N C -2.234 173.069 175.510 -0.344 0.000 1.057 184 N CA -1.620 51.238 53.050 -0.321 0.000 0.867 184 N CB 1.290 39.517 38.487 -0.432 0.000 1.141 184 N HN 0.185 nan 8.380 nan 0.000 0.517 185 P HA 0.018 nan 4.420 nan 0.000 0.249 185 P C 0.671 177.871 177.300 -0.167 0.000 1.229 185 P CA 0.372 63.379 63.100 -0.155 0.000 0.788 185 P CB -0.132 31.557 31.700 -0.018 0.000 1.072 186 Y N -2.630 117.532 120.300 -0.230 0.000 2.436 186 Y HA 0.290 4.840 4.550 -0.001 0.000 0.288 186 Y C 1.179 177.026 175.900 -0.088 0.000 1.112 186 Y CA -0.590 57.389 58.100 -0.202 0.000 1.220 186 Y CB -1.109 37.145 38.460 -0.343 0.000 1.073 186 Y HN -0.306 nan 8.280 nan 0.000 0.552 187 M N 2.169 121.642 119.600 -0.211 0.000 2.245 187 M HA -0.047 4.433 4.480 -0.001 0.000 0.335 187 M C 1.462 177.735 176.300 -0.044 0.000 1.155 187 M CA 0.533 55.786 55.300 -0.078 0.000 1.055 187 M CB 0.509 33.016 32.600 -0.155 0.000 1.670 187 M HN 0.456 nan 8.290 nan 0.000 0.447 188 S N 1.249 116.946 115.700 -0.006 0.000 2.383 188 S HA -0.120 4.350 4.470 -0.001 0.000 0.227 188 S C 1.828 176.412 174.600 -0.027 0.000 1.026 188 S CA 1.246 59.443 58.200 -0.006 0.000 0.981 188 S CB -0.475 62.730 63.200 0.009 0.000 0.818 188 S HN 0.831 nan 8.310 nan 0.000 0.472 189 S N 2.166 117.844 115.700 -0.037 0.000 2.383 189 S HA -0.078 4.392 4.470 -0.001 0.000 0.229 189 S C 1.889 176.451 174.600 -0.063 0.000 1.030 189 S CA 1.190 59.363 58.200 -0.045 0.000 1.002 189 S CB -0.958 62.215 63.200 -0.045 0.000 0.829 189 S HN 0.358 nan 8.310 nan 0.000 0.467 190 V N 2.573 122.437 119.914 -0.083 0.000 2.379 190 V HA -0.095 4.025 4.120 -0.001 0.000 0.245 190 V C 2.515 178.550 176.094 -0.099 0.000 1.044 190 V CA 1.161 63.400 62.300 -0.102 0.000 1.036 190 V CB -0.812 30.930 31.823 -0.135 0.000 0.664 190 V HN 0.422 nan 8.190 nan 0.000 0.453 191 I N 0.335 120.858 120.570 -0.078 0.000 2.113 191 I HA -0.324 3.846 4.170 -0.001 0.000 0.242 191 I C 2.567 178.641 176.117 -0.072 0.000 1.064 191 I CA 2.175 63.437 61.300 -0.064 0.000 1.320 191 I CB -1.150 36.831 38.000 -0.031 0.000 1.028 191 I HN 0.502 nan 8.210 nan 0.000 0.406 192 E N 1.042 121.207 120.200 -0.058 0.000 2.038 192 E HA -0.308 4.042 4.350 -0.001 0.000 0.195 192 E C 2.186 178.745 176.600 -0.068 0.000 1.000 192 E CA 1.884 58.253 56.400 -0.051 0.000 0.803 192 E CB 0.033 29.710 29.700 -0.038 0.000 0.750 192 E HN 0.202 nan 8.360 nan 0.000 0.448 193 K N 0.143 120.495 120.400 -0.080 0.000 2.032 193 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 193 K C 2.069 178.576 176.600 -0.155 0.000 1.048 193 K CA 1.515 57.744 56.287 -0.097 0.000 0.927 193 K CB -0.177 32.268 32.500 -0.093 0.000 0.712 193 K HN 0.112 nan 8.250 nan 0.000 0.441 194 M N 0.622 120.103 119.600 -0.197 0.000 2.117 194 M HA -0.131 4.349 4.480 -0.001 0.000 0.262 194 M C 1.931 178.079 176.300 -0.253 0.000 1.065 194 M CA 1.665 56.776 55.300 -0.314 0.000 1.114 194 M CB -0.845 31.586 32.600 -0.281 0.000 1.361 194 M HN 0.244 nan 8.290 nan 0.000 0.408 195 E N -0.037 120.078 120.200 -0.142 0.000 2.058 195 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 195 E C 2.033 178.591 176.600 -0.070 0.000 0.997 195 E CA 1.512 57.860 56.400 -0.086 0.000 0.801 195 E CB -0.098 29.572 29.700 -0.050 0.000 0.746 195 E HN 0.504 nan 8.360 nan 0.000 0.450 196 A N 1.126 123.904 122.820 -0.069 0.000 1.841 196 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 196 A C 2.202 179.771 177.584 -0.023 0.000 1.199 196 A CA 1.413 53.427 52.037 -0.039 0.000 0.621 196 A CB -0.974 18.005 19.000 -0.034 0.000 0.835 196 A HN 0.200 nan 8.150 nan 0.000 0.445 197 L N -0.839 120.335 121.223 -0.081 0.000 2.021 197 L HA -0.328 4.011 4.340 -0.001 0.000 0.215 197 L C 3.007 179.924 176.870 0.079 0.000 1.074 197 L CA 2.272 57.082 54.840 -0.051 0.000 0.760 197 L CB -0.690 41.081 42.059 -0.480 0.000 0.889 197 L HN 0.669 nan 8.230 nan 0.000 0.433 198 Q N 0.111 119.871 119.800 -0.068 0.000 2.050 198 Q HA -0.273 4.067 4.340 -0.001 0.000 0.202 198 Q C 2.362 178.459 176.000 0.162 0.000 0.980 198 Q CA 1.758 57.638 55.803 0.129 0.000 0.840 198 Q CB -0.017 28.741 28.738 0.032 0.000 0.898 198 Q HN 0.317 nan 8.270 nan 0.000 0.424 199 R N 0.270 120.813 120.500 0.072 0.000 2.094 199 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 199 R C 2.250 178.579 176.300 0.048 0.000 1.137 199 R CA 2.064 58.196 56.100 0.053 0.000 0.943 199 R CB -0.038 30.274 30.300 0.020 0.000 0.850 199 R HN 0.071 nan 8.270 nan 0.000 0.433 200 K N -1.796 118.620 120.400 0.027 0.000 2.148 200 K HA -0.125 4.195 4.320 -0.001 0.000 0.204 200 K C 1.105 177.583 176.600 -0.204 0.000 1.050 200 K CA 1.651 57.873 56.287 -0.108 0.000 0.942 200 K CB 0.147 32.552 32.500 -0.159 0.000 0.724 200 K HN 0.388 nan 8.250 nan 0.000 0.446 201 H N -2.361 116.853 119.070 0.240 0.000 3.255 201 H HA 0.258 4.814 4.556 -0.001 0.000 0.256 201 H C 0.428 175.992 175.328 0.394 0.000 1.049 201 H CA 0.049 56.288 56.048 0.319 0.000 1.202 201 H CB 1.598 31.583 29.762 0.372 0.000 1.497 201 H HN 0.321 nan 8.280 nan 0.000 0.503 202 G N 0.096 109.193 108.800 0.495 0.000 2.587 202 G HA2 0.207 4.167 3.960 -0.001 0.000 0.212 202 G HA3 0.207 4.167 3.960 -0.001 0.000 0.212 202 G C 0.356 175.606 174.900 0.583 0.000 1.327 202 G CA -0.408 44.934 45.100 0.403 0.000 0.898 202 G HN 1.088 nan 8.290 nan 0.000 0.551 203 G N -1.790 107.222 108.800 0.353 0.000 2.860 203 G HA2 0.477 4.436 3.960 -0.001 0.000 0.553 203 G HA3 0.477 4.436 3.960 -0.001 0.000 0.553 203 G C 0.304 175.472 174.900 0.446 0.000 1.439 203 G CA 1.005 46.312 45.100 0.346 0.000 0.879 203 G HN 2.859 nan 8.290 nan 0.000 0.545 204 A N -0.935 122.123 122.820 0.396 0.000 2.524 204 A HA 0.902 5.222 4.320 -0.001 0.000 0.289 204 A C -0.310 177.515 177.584 0.400 0.000 1.248 204 A CA -0.536 51.704 52.037 0.339 0.000 0.712 204 A CB 1.004 20.124 19.000 0.200 0.000 1.312 204 A HN 1.482 nan 8.150 nan 0.000 0.441 205 L N 0.342 121.723 121.223 0.264 0.000 2.334 205 L HA 0.661 5.001 4.340 -0.001 0.000 0.277 205 L C -0.792 176.229 176.870 0.252 0.000 1.075 205 L CA -0.712 54.285 54.840 0.261 0.000 0.804 205 L CB 1.416 43.577 42.059 0.170 0.000 1.174 205 L HN 0.384 nan 8.230 nan 0.000 0.438 206 V N 2.090 122.197 119.914 0.322 0.000 2.789 206 V HA 0.475 4.595 4.120 -0.001 0.000 0.311 206 V C -0.420 175.904 176.094 0.383 0.000 1.073 206 V CA -0.812 61.705 62.300 0.362 0.000 0.921 206 V CB 2.411 34.536 31.823 0.503 0.000 1.009 206 V HN 0.685 nan 8.190 nan 0.000 0.426 207 R N 2.827 123.456 120.500 0.215 0.000 2.349 207 R HA 0.381 4.721 4.340 -0.001 0.000 0.299 207 R C -0.312 175.908 176.300 -0.133 0.000 1.027 207 R CA -0.026 56.118 56.100 0.074 0.000 0.958 207 R CB 0.715 30.986 30.300 -0.048 0.000 1.047 207 R HN 0.820 nan 8.270 nan 0.000 0.468 208 N N 4.391 122.942 118.700 -0.248 0.000 2.422 208 N HA 0.286 5.026 4.740 -0.001 0.000 0.266 208 N C -1.898 173.173 175.510 -0.733 0.000 1.007 208 N CA -2.043 50.491 53.050 -0.861 0.000 0.941 208 N CB 1.499 39.604 38.487 -0.637 0.000 1.115 208 N HN 0.420 nan 8.380 nan 0.000 0.492 209 P HA -0.112 nan 4.420 nan 0.000 0.226 209 P C 0.535 177.561 177.300 -0.456 0.000 1.146 209 P CA 0.996 63.751 63.100 -0.574 0.000 0.773 209 P CB 0.218 31.596 31.700 -0.536 0.000 0.772 210 L N -2.179 118.746 121.223 -0.497 0.000 2.558 210 L HA 0.065 4.404 4.340 -0.001 0.000 0.225 210 L C 0.785 177.524 176.870 -0.218 0.000 1.128 210 L CA 0.133 54.777 54.840 -0.326 0.000 0.868 210 L CB -0.350 41.530 42.059 -0.298 0.000 1.006 210 L HN -0.161 nan 8.230 nan 0.000 0.454 211 S N 0.326 115.904 115.700 -0.203 0.000 2.562 211 S HA 0.217 4.687 4.470 -0.001 0.000 0.281 211 S C 0.348 174.858 174.600 -0.151 0.000 1.333 211 S CA -0.455 57.681 58.200 -0.107 0.000 1.052 211 S CB 0.674 63.836 63.200 -0.065 0.000 0.884 211 S HN 0.142 nan 8.310 nan 0.000 0.506 212 R N 2.274 122.707 120.500 -0.113 0.000 2.679 212 R HA 0.222 4.561 4.340 -0.001 0.000 0.269 212 R C 1.298 177.478 176.300 -0.201 0.000 1.076 212 R CA -0.328 55.675 56.100 -0.162 0.000 1.160 212 R CB 0.111 30.341 30.300 -0.117 0.000 1.054 212 R HN 0.489 nan 8.270 nan 0.000 0.507 213 N N 0.002 118.490 118.700 -0.353 0.000 2.443 213 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 213 N C 0.563 175.986 175.510 -0.146 0.000 1.037 213 N CA 1.298 54.055 53.050 -0.488 0.000 0.896 213 N CB -0.066 37.745 38.487 -1.126 0.000 0.959 213 N HN 0.579 nan 8.380 nan 0.000 0.442 214 S N -1.532 114.134 115.700 -0.057 0.000 2.631 214 S HA 0.079 4.548 4.470 -0.001 0.000 0.217 214 S C 0.747 175.603 174.600 0.427 0.000 0.958 214 S CA -0.313 58.025 58.200 0.230 0.000 0.920 214 S CB 0.178 63.387 63.200 0.015 0.000 0.776 214 S HN 0.129 nan 8.310 nan 0.000 0.517 215 T N 0.190 114.940 114.554 0.326 0.000 2.909 215 T HA 0.332 4.681 4.350 -0.001 0.000 0.299 215 T C -0.856 173.940 174.700 0.159 0.000 1.073 215 T CA -0.653 61.652 62.100 0.341 0.000 0.999 215 T CB 1.518 70.502 68.868 0.193 0.000 1.098 215 T HN 0.284 nan 8.240 nan 0.000 0.477 216 H N 2.877 122.003 119.070 0.093 0.000 2.486 216 H HA 0.272 4.828 4.556 -0.000 0.000 0.284 216 H C 0.369 175.684 175.328 -0.021 0.000 1.103 216 H CA -0.213 55.757 56.048 -0.129 0.000 1.089 216 H CB 0.286 30.033 29.762 -0.024 0.000 1.603 216 H HN 0.801 nan 8.280 nan 0.000 0.557 217 E N 1.139 121.411 120.200 0.121 0.000 2.442 217 E HA 0.141 4.490 4.350 -0.001 0.000 0.262 217 E C -0.557 176.061 176.600 0.029 0.000 1.004 217 E CA 0.225 56.642 56.400 0.027 0.000 0.928 217 E CB 0.965 30.641 29.700 -0.040 0.000 0.937 217 E HN 0.241 nan 8.360 nan 0.000 0.446 218 M N 2.036 121.631 119.600 -0.008 0.000 2.550 218 M HA 0.326 4.806 4.480 -0.001 0.000 0.292 218 M C -1.550 174.745 176.300 -0.008 0.000 1.221 218 M CA -0.899 54.459 55.300 0.097 0.000 0.873 218 M CB 2.147 34.834 32.600 0.147 0.000 1.727 218 M HN 0.487 nan 8.290 nan 0.000 0.459 219 Y N 0.340 120.781 120.300 0.234 0.000 2.331 219 Y HA 0.264 4.813 4.550 -0.001 0.000 0.338 219 Y C -0.649 175.373 175.900 0.203 0.000 0.992 219 Y CA -0.184 58.014 58.100 0.163 0.000 1.121 219 Y CB 1.029 39.453 38.460 -0.060 0.000 1.184 219 Y HN 0.604 nan 8.280 nan 0.000 0.469 220 W N 7.135 128.523 121.300 0.147 0.000 2.605 220 W HA 0.442 5.102 4.660 -0.001 0.000 0.327 220 W C -0.847 175.788 176.519 0.195 0.000 1.332 220 W CA -1.171 56.284 57.345 0.183 0.000 1.403 220 W CB -0.143 29.435 29.460 0.196 0.000 1.452 220 W HN 0.259 nan 8.180 nan 0.000 0.503 221 V N 4.249 124.191 119.914 0.047 0.000 2.581 221 V HA 0.522 4.642 4.120 -0.001 0.000 0.303 221 V C 1.061 176.805 176.094 -0.584 0.000 1.041 221 V CA -0.107 61.981 62.300 -0.353 0.000 0.907 221 V CB 1.362 32.991 31.823 -0.323 0.000 0.994 221 V HN 0.592 nan 8.190 nan 0.000 0.442 222 S N 2.769 117.800 115.700 -1.115 0.000 2.355 222 S HA -0.093 4.377 4.470 -0.001 0.000 0.222 222 S C 0.843 175.168 174.600 -0.459 0.000 1.031 222 S CA 1.131 58.578 58.200 -1.254 0.000 0.993 222 S CB -0.782 61.486 63.200 -1.554 0.000 0.859 222 S HN 0.876 nan 8.310 nan 0.000 0.453 223 N N 3.209 121.719 118.700 -0.317 0.000 3.188 223 N HA 0.682 5.422 4.740 -0.001 0.000 0.279 223 N C -0.352 175.110 175.510 -0.081 0.000 1.213 223 N CA 0.344 53.302 53.050 -0.154 0.000 1.138 223 N CB 0.467 38.873 38.487 -0.135 0.000 1.417 223 N HN 0.635 nan 8.380 nan 0.000 0.526 224 A N 0.008 122.809 122.820 -0.032 0.000 2.581 224 A HA 0.835 5.155 4.320 -0.001 0.000 0.290 224 A C -1.000 176.629 177.584 0.075 0.000 1.119 224 A CA -0.638 51.419 52.037 0.033 0.000 0.670 224 A CB 0.937 19.978 19.000 0.068 0.000 1.280 224 A HN 0.299 nan 8.150 nan 0.000 0.425 225 S N -1.169 114.582 115.700 0.085 0.000 2.607 225 S HA 0.964 5.433 4.470 -0.001 0.000 0.273 225 S C -0.325 174.331 174.600 0.092 0.000 1.148 225 S CA -0.373 57.883 58.200 0.094 0.000 0.833 225 S CB 1.472 64.713 63.200 0.068 0.000 1.130 225 S HN 2.666 nan 8.310 nan 0.000 0.470 226 G N 1.130 109.984 108.800 0.089 0.000 2.249 226 G HA2 0.160 4.119 3.960 -0.001 0.000 0.252 226 G HA3 0.160 4.119 3.960 -0.001 0.000 0.252 226 G C -1.342 173.600 174.900 0.070 0.000 1.697 226 G CA -1.135 44.011 45.100 0.077 0.000 0.916 226 G HN 0.816 nan 8.290 nan 0.000 0.725 227 N N 1.627 120.359 118.700 0.054 0.000 2.315 227 N HA 0.004 4.744 4.740 -0.001 0.000 0.270 227 N C 1.793 177.329 175.510 0.043 0.000 1.329 227 N CA 0.267 53.343 53.050 0.043 0.000 0.860 227 N CB 0.361 38.870 38.487 0.036 0.000 1.095 227 N HN 0.454 nan 8.380 nan 0.000 0.487 228 I N 4.119 124.708 120.570 0.031 0.000 2.076 228 I HA -0.360 3.810 4.170 -0.001 0.000 0.237 228 I C 2.166 178.300 176.117 0.029 0.000 1.059 228 I CA 1.136 62.449 61.300 0.021 0.000 1.317 228 I CB -0.249 37.739 38.000 -0.020 0.000 1.037 228 I HN 0.400 nan 8.210 nan 0.000 0.398 229 V N 0.975 120.902 119.914 0.021 0.000 2.250 229 V HA -0.363 3.757 4.120 -0.001 0.000 0.250 229 V C 2.643 178.762 176.094 0.042 0.000 1.060 229 V CA 2.503 64.821 62.300 0.030 0.000 1.030 229 V CB -1.405 30.433 31.823 0.024 0.000 0.643 229 V HN 0.674 nan 8.190 nan 0.000 0.445 230 S N 1.450 117.173 115.700 0.039 0.000 2.356 230 S HA -0.222 4.248 4.470 -0.001 0.000 0.223 230 S C 2.173 176.802 174.600 0.049 0.000 1.032 230 S CA 1.849 60.074 58.200 0.041 0.000 1.005 230 S CB -0.850 62.371 63.200 0.036 0.000 0.867 230 S HN 0.803 nan 8.310 nan 0.000 0.449 231 S N 1.384 117.117 115.700 0.056 0.000 2.399 231 S HA -0.041 4.429 4.470 -0.001 0.000 0.231 231 S C 1.828 176.476 174.600 0.079 0.000 1.022 231 S CA 1.094 59.334 58.200 0.067 0.000 0.983 231 S CB -1.029 62.220 63.200 0.081 0.000 0.803 231 S HN 0.403 nan 8.310 nan 0.000 0.480 232 V N 2.818 122.787 119.914 0.091 0.000 2.453 232 V HA -0.106 4.013 4.120 -0.001 0.000 0.247 232 V C 2.616 178.798 176.094 0.148 0.000 1.048 232 V CA 1.745 64.133 62.300 0.146 0.000 1.049 232 V CB -0.890 31.007 31.823 0.124 0.000 0.672 232 V HN 0.534 nan 8.190 nan 0.000 0.457 233 N N 0.696 119.451 118.700 0.091 0.000 2.171 233 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 233 N C 1.945 177.479 175.510 0.039 0.000 1.021 233 N CA 1.891 54.983 53.050 0.071 0.000 0.854 233 N CB -0.304 38.215 38.487 0.054 0.000 0.994 233 N HN 0.662 nan 8.380 nan 0.000 0.426 234 M N -1.006 118.610 119.600 0.027 0.000 2.446 234 M HA -0.007 4.472 4.480 -0.001 0.000 0.263 234 M C 1.002 177.276 176.300 -0.043 0.000 1.066 234 M CA 1.256 56.557 55.300 0.001 0.000 1.087 234 M CB 0.007 32.613 32.600 0.010 0.000 1.406 234 M HN -0.116 nan 8.290 nan 0.000 0.459 235 I N 0.465 120.999 120.570 -0.059 0.000 2.494 235 I HA -0.036 4.134 4.170 -0.001 0.000 0.250 235 I C 2.389 178.326 176.117 -0.300 0.000 1.112 235 I CA 0.785 61.965 61.300 -0.201 0.000 1.438 235 I CB -1.386 36.462 38.000 -0.253 0.000 1.111 235 I HN 0.326 nan 8.210 nan 0.000 0.431 236 S N 0.839 116.476 115.700 -0.104 0.000 2.370 236 S HA -0.184 4.285 4.470 -0.001 0.000 0.226 236 S C 2.121 176.669 174.600 -0.087 0.000 1.033 236 S CA 1.256 59.417 58.200 -0.065 0.000 1.011 236 S CB -0.261 63.003 63.200 0.107 0.000 0.852 236 S HN 0.351 nan 8.310 nan 0.000 0.457 237 R N 0.507 120.983 120.500 -0.040 0.000 2.083 237 R HA -0.065 4.274 4.340 -0.001 0.000 0.237 237 R C 2.547 178.815 176.300 -0.054 0.000 1.137 237 R CA 1.645 57.734 56.100 -0.017 0.000 0.951 237 R CB -0.392 29.907 30.300 -0.002 0.000 0.851 237 R HN 0.419 nan 8.270 nan 0.000 0.434 238 M N 0.701 120.236 119.600 -0.109 0.000 2.065 238 M HA -0.230 4.250 4.480 -0.001 0.000 0.259 238 M C 2.060 178.252 176.300 -0.181 0.000 1.069 238 M CA 1.790 57.009 55.300 -0.134 0.000 1.110 238 M CB -0.144 32.357 32.600 -0.165 0.000 1.328 238 M HN 0.182 nan 8.290 nan 0.000 0.405 239 L N 0.052 121.082 121.223 -0.322 0.000 2.079 239 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 239 L C 2.335 179.068 176.870 -0.228 0.000 1.081 239 L CA 1.225 55.820 54.840 -0.408 0.000 0.752 239 L CB -0.585 40.892 42.059 -0.970 0.000 0.896 239 L HN 0.388 nan 8.230 nan 0.000 0.433 240 I N -0.260 120.285 120.570 -0.042 0.000 2.163 240 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 240 I C 2.184 178.406 176.117 0.174 0.000 1.081 240 I CA 1.028 62.461 61.300 0.222 0.000 1.353 240 I CB -0.416 37.762 38.000 0.297 0.000 1.054 240 I HN 0.294 nan 8.210 nan 0.000 0.407 241 N N 1.079 119.826 118.700 0.079 0.000 2.184 241 N HA -0.221 4.519 4.740 -0.001 0.000 0.190 241 N C 1.779 177.335 175.510 0.077 0.000 1.011 241 N CA 1.344 54.437 53.050 0.073 0.000 0.867 241 N CB -0.438 38.065 38.487 0.027 0.000 0.993 241 N HN 0.405 nan 8.380 nan 0.000 0.433 242 R N -0.613 119.907 120.500 0.033 0.000 2.276 242 R HA 0.084 4.424 4.340 -0.001 0.000 0.203 242 R C 1.453 177.887 176.300 0.223 0.000 1.017 242 R CA 0.110 56.259 56.100 0.082 0.000 1.010 242 R CB -0.178 30.123 30.300 0.001 0.000 0.900 242 R HN 0.129 nan 8.270 nan 0.000 0.469 243 F N 0.970 121.047 119.950 0.213 0.000 2.154 243 F HA -0.157 4.370 4.527 -0.001 0.000 0.301 243 F C 1.519 177.342 175.800 0.038 0.000 1.087 243 F CA 1.164 59.165 58.000 0.001 0.000 1.274 243 F CB -0.368 38.567 39.000 -0.109 0.000 1.009 243 F HN -0.082 nan 8.300 nan 0.000 0.485 244 T N -1.135 113.560 114.554 0.234 0.000 3.332 244 T HA 0.503 4.852 4.350 -0.001 0.000 0.385 244 T C -0.198 174.555 174.700 0.089 0.000 1.695 244 T CA -0.359 61.821 62.100 0.134 0.000 1.397 244 T CB 0.178 69.108 68.868 0.103 0.000 1.100 244 T HN -0.090 nan 8.240 nan 0.000 0.669 245 M N 2.212 121.861 119.600 0.083 0.000 2.465 245 M HA 0.486 4.965 4.480 -0.001 0.000 0.316 245 M C 0.406 176.708 176.300 0.003 0.000 1.121 245 M CA -0.768 54.562 55.300 0.050 0.000 0.934 245 M CB 3.256 35.897 32.600 0.068 0.000 1.692 245 M HN 0.451 nan 8.290 nan 0.000 0.444 246 R N 1.522 121.996 120.500 -0.043 0.000 2.659 246 R HA 0.197 4.537 4.340 -0.001 0.000 0.418 246 R C -0.829 175.239 176.300 -0.387 0.000 1.076 246 R CA 0.152 56.145 56.100 -0.179 0.000 1.093 246 R CB 0.494 30.680 30.300 -0.190 0.000 1.400 246 R HN 0.707 nan 8.270 nan 0.000 0.583 247 H N 0.847 119.929 119.070 0.021 0.000 3.225 247 H HA 0.078 4.633 4.556 -0.000 0.000 0.205 247 H C -0.460 174.876 175.328 0.013 0.000 1.314 247 H CA -0.318 55.739 56.048 0.016 0.000 1.336 247 H CB 0.719 30.488 29.762 0.012 0.000 2.276 247 H HN 0.190 nan 8.280 nan 0.000 0.535 248 K N -0.303 120.151 120.400 0.090 0.000 3.025 248 K HA 0.220 4.540 4.320 -0.001 0.000 0.260 248 K C 0.709 177.338 176.600 0.048 0.000 1.023 248 K CA -0.203 56.117 56.287 0.055 0.000 1.194 248 K CB -0.199 32.327 32.500 0.043 0.000 1.094 248 K HN 0.191 nan 8.250 nan 0.000 0.460 249 K N 1.040 121.480 120.400 0.066 0.000 2.107 249 K HA 0.553 4.873 4.320 -0.001 0.000 0.251 249 K C -0.020 176.603 176.600 0.038 0.000 1.012 249 K CA -0.132 56.193 56.287 0.062 0.000 0.920 249 K CB 0.639 33.183 32.500 0.074 0.000 1.033 249 K HN 0.430 nan 8.250 nan 0.000 0.478 250 A N 1.132 123.984 122.820 0.052 0.000 2.304 250 A HA 0.633 4.953 4.320 -0.001 0.000 0.301 250 A C 0.219 177.836 177.584 0.055 0.000 1.132 250 A CA -0.270 51.760 52.037 -0.011 0.000 0.819 250 A CB 0.330 19.267 19.000 -0.106 0.000 1.094 250 A HN 0.725 nan 8.150 nan 0.000 0.492 251 T N 1.647 116.185 114.554 -0.027 0.000 2.837 251 T HA 0.487 4.837 4.350 -0.001 0.000 0.285 251 T C -1.014 173.669 174.700 -0.029 0.000 0.984 251 T CA 0.352 62.472 62.100 0.034 0.000 1.049 251 T CB 0.262 69.126 68.868 -0.007 0.000 0.947 251 T HN 0.383 nan 8.240 nan 0.000 0.472 252 Y N 1.455 121.741 120.300 -0.024 0.000 2.360 252 Y HA 0.496 5.045 4.550 -0.001 0.000 0.337 252 Y C 0.556 176.448 175.900 -0.014 0.000 1.039 252 Y CA -0.960 57.128 58.100 -0.020 0.000 1.109 252 Y CB 1.316 39.767 38.460 -0.015 0.000 1.201 252 Y HN 0.540 nan 8.280 nan 0.000 0.458 253 E N 4.578 124.833 120.200 0.091 0.000 2.214 253 E HA 0.428 4.777 4.350 -0.001 0.000 0.274 253 E C -2.585 174.070 176.600 0.092 0.000 0.977 253 E CA -2.340 54.100 56.400 0.066 0.000 0.827 253 E CB 0.863 30.576 29.700 0.022 0.000 1.130 253 E HN 0.249 nan 8.360 nan 0.000 0.394 254 P HA 0.036 nan 4.420 nan 0.000 0.272 254 P C -0.577 176.760 177.300 0.063 0.000 1.223 254 P CA -0.318 62.822 63.100 0.066 0.000 0.784 254 P CB 0.514 32.242 31.700 0.046 0.000 0.923 255 D N 1.030 121.472 120.400 0.071 0.000 2.399 255 D HA -0.011 4.629 4.640 -0.001 0.000 0.241 255 D C -0.191 176.155 176.300 0.076 0.000 1.133 255 D CA -0.101 53.943 54.000 0.072 0.000 0.890 255 D CB 0.669 41.521 40.800 0.087 0.000 1.201 255 D HN -0.023 nan 8.370 nan 0.000 0.432 256 V N 3.077 123.036 119.914 0.076 0.000 2.681 256 V HA -0.114 4.006 4.120 -0.001 0.000 0.306 256 V C -0.098 176.073 176.094 0.128 0.000 1.077 256 V CA 0.496 62.858 62.300 0.104 0.000 1.224 256 V CB 0.489 32.385 31.823 0.121 0.000 0.879 256 V HN 0.657 nan 8.190 nan 0.000 0.494 257 D N 5.320 125.793 120.400 0.122 0.000 2.280 257 D HA 0.349 4.989 4.640 -0.001 0.000 0.236 257 D C 0.307 176.699 176.300 0.153 0.000 1.082 257 D CA -0.410 53.670 54.000 0.133 0.000 0.834 257 D CB 1.123 41.976 40.800 0.087 0.000 1.100 257 D HN 0.501 nan 8.370 nan 0.000 0.486 258 L N 4.014 125.336 121.223 0.164 0.000 2.791 258 L HA 0.428 4.767 4.340 -0.001 0.000 0.239 258 L C 1.372 178.328 176.870 0.143 0.000 1.203 258 L CA -0.127 54.812 54.840 0.165 0.000 1.002 258 L CB -0.605 41.561 42.059 0.179 0.000 1.295 258 L HN 0.818 nan 8.230 nan 0.000 0.504 259 G N 0.874 109.755 108.800 0.136 0.000 2.645 259 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.246 259 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.246 259 G C -0.167 174.666 174.900 -0.111 0.000 1.322 259 G CA -0.133 45.016 45.100 0.081 0.000 0.898 259 G HN 0.519 nan 8.290 nan 0.000 0.573 260 S N -1.813 113.865 115.700 -0.036 0.000 2.776 260 S HA 0.978 5.447 4.470 -0.001 0.000 0.292 260 S C 0.906 175.644 174.600 0.230 0.000 1.187 260 S CA 0.504 58.701 58.200 -0.005 0.000 0.834 260 S CB 1.284 64.361 63.200 -0.204 0.000 1.199 260 S HN 3.084 nan 8.310 nan 0.000 0.514 261 G N 0.628 109.587 108.800 0.264 0.000 2.697 261 G HA2 0.070 4.030 3.960 -0.001 0.000 0.240 261 G HA3 0.070 4.030 3.960 -0.001 0.000 0.240 261 G C -0.147 174.872 174.900 0.199 0.000 1.346 261 G CA -0.146 45.145 45.100 0.319 0.000 0.887 261 G HN 2.003 nan 8.290 nan 0.000 0.569 262 T N -1.492 113.076 114.554 0.023 0.000 2.925 262 T HA 0.763 5.112 4.350 -0.001 0.000 0.285 262 T C 0.199 174.732 174.700 -0.278 0.000 1.021 262 T CA -0.673 61.262 62.100 -0.274 0.000 1.042 262 T CB 2.102 70.817 68.868 -0.254 0.000 1.037 262 T HN 0.755 nan 8.240 nan 0.000 0.481 263 R N 1.986 122.236 120.500 -0.417 0.000 2.532 263 R HA 0.505 4.845 4.340 -0.001 0.000 0.295 263 R C 0.138 176.306 176.300 -0.220 0.000 0.968 263 R CA -0.912 54.991 56.100 -0.328 0.000 0.916 263 R CB 1.003 31.041 30.300 -0.436 0.000 1.124 263 R HN 0.790 nan 8.270 nan 0.000 0.463 264 N N 0.000 118.621 118.700 -0.132 0.000 1.763 264 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 264 N CA 0.000 52.987 53.050 -0.105 0.000 0.885 264 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667