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 2wxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE WDGKIDGTGT HAMIVTQGVS ILENDLSKNE PESVRKNLEI LKENMHELQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDIXXXXXX XXXWYLAYSI PDTGESQIRK DATA SEQUENCE FSALARYEWQ RGNYKQATFY LGEAMHYFGD IDTPYHPANV TAVDSAGHVK DATA SEQUENCE FETFAEERKE QYKINTAGCK TNEAFYTDIL KNKDFNAWSK EYARGFAKTG DATA SEQUENCE KSIYYSHASM SHSWDDWDYA AKVTLANSQK GTAGYIYRFL HDVSEGNDPS DATA SEQUENCE VGKNVKELVA YISTSGEKDA GTDDYMYFGI KTKDGKTQEW EMDNPGNDFM DATA SEQUENCE TGSKDTYTFK LKDENLKIDD IQNMWIRKRK YTAFPDAYKP ENIKIIANGK DATA SEQUENCE VVVDKDINEW ISGNSTYNIK 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 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.439 176.519 -0.134 0.000 1.175 1 W CA 0.000 57.100 57.345 -0.408 0.000 1.226 1 W CB 0.000 28.926 29.460 -0.889 0.000 1.126 2 D N 0.697 121.216 120.400 0.198 0.000 2.382 2 D HA 0.520 5.160 4.640 0.001 0.000 0.240 2 D C 0.333 176.800 176.300 0.278 0.000 1.146 2 D CA 0.909 55.026 54.000 0.195 0.000 0.897 2 D CB 1.074 41.952 40.800 0.130 0.000 1.197 2 D HN 0.636 nan 8.370 nan 0.000 0.432 3 G N 0.433 109.418 108.800 0.309 0.000 2.703 3 G HA2 0.489 4.450 3.960 0.001 0.000 0.294 3 G HA3 0.489 4.450 3.960 0.001 0.000 0.294 3 G C -1.165 173.952 174.900 0.361 0.000 1.451 3 G CA -0.795 44.501 45.100 0.326 0.000 0.869 3 G HN 0.242 nan 8.290 nan 0.000 0.516 4 K N 0.980 121.505 120.400 0.209 0.000 2.208 4 K HA 0.410 4.731 4.320 0.001 0.000 0.247 4 K C 0.900 177.370 176.600 -0.217 0.000 0.953 4 K CA -0.989 55.318 56.287 0.034 0.000 0.837 4 K CB 2.987 35.493 32.500 0.009 0.000 1.131 4 K HN 0.368 nan 8.250 nan 0.000 0.431 5 I N 1.761 121.876 120.570 -0.758 0.000 2.530 5 I HA -0.246 3.925 4.170 0.001 0.000 0.257 5 I C 1.102 177.112 176.117 -0.179 0.000 1.179 5 I CA 1.601 62.518 61.300 -0.639 0.000 1.440 5 I CB 0.075 37.614 38.000 -0.769 0.000 1.087 5 I HN 0.661 nan 8.210 nan 0.000 0.440 6 D N 0.410 120.741 120.400 -0.115 0.000 2.324 6 D HA 0.045 4.685 4.640 0.001 0.000 0.235 6 D C 1.270 177.606 176.300 0.060 0.000 1.095 6 D CA 0.664 54.664 54.000 -0.001 0.000 0.871 6 D CB -0.443 40.359 40.800 0.004 0.000 0.906 6 D HN 0.332 nan 8.370 nan 0.000 0.522 7 G N 0.303 109.131 108.800 0.045 0.000 2.225 7 G HA2 -0.208 3.753 3.960 0.001 0.000 0.264 7 G HA3 -0.208 3.753 3.960 0.001 0.000 0.264 7 G C 0.238 175.186 174.900 0.080 0.000 1.060 7 G CA 0.522 45.670 45.100 0.081 0.000 0.833 7 G HN 0.830 nan 8.290 nan 0.000 0.498 8 T N -2.824 111.768 114.554 0.062 0.000 2.907 8 T HA 1.041 5.391 4.350 0.001 0.000 0.290 8 T C 0.708 175.447 174.700 0.065 0.000 1.066 8 T CA 0.298 62.429 62.100 0.051 0.000 1.012 8 T CB 2.596 71.483 68.868 0.031 0.000 1.184 8 T HN 2.367 nan 8.240 nan 0.000 0.522 9 G N 0.215 109.040 108.800 0.041 0.000 2.566 9 G HA2 -0.052 3.909 3.960 0.001 0.000 0.599 9 G HA3 -0.052 3.909 3.960 0.001 0.000 0.599 9 G C 0.539 175.442 174.900 0.004 0.000 1.292 9 G CA 0.098 45.221 45.100 0.038 0.000 0.922 9 G HN 1.042 nan 8.290 nan 0.000 0.514 10 T N 0.238 114.772 114.554 -0.034 0.000 2.653 10 T HA -0.203 4.148 4.350 0.001 0.000 0.268 10 T C 1.911 176.486 174.700 -0.208 0.000 1.035 10 T CA 2.259 64.253 62.100 -0.177 0.000 1.154 10 T CB -0.416 68.312 68.868 -0.233 0.000 0.862 10 T HN 0.560 nan 8.240 nan 0.000 0.441 11 H N 0.663 119.701 119.070 -0.053 0.000 2.353 11 H HA 0.052 4.609 4.556 0.001 0.000 0.300 11 H C 2.595 177.897 175.328 -0.044 0.000 1.090 11 H CA 1.508 57.525 56.048 -0.052 0.000 1.327 11 H CB -0.470 29.307 29.762 0.025 0.000 1.383 11 H HN 0.421 nan 8.280 nan 0.000 0.508 12 A N 1.301 124.183 122.820 0.104 0.000 1.930 12 A HA -0.132 4.189 4.320 0.001 0.000 0.217 12 A C 2.529 180.118 177.584 0.009 0.000 1.175 12 A CA 1.322 53.394 52.037 0.058 0.000 0.627 12 A CB -0.506 18.530 19.000 0.061 0.000 0.815 12 A HN 0.274 nan 8.150 nan 0.000 0.443 13 M N 0.174 119.753 119.600 -0.035 0.000 2.108 13 M HA -0.137 4.343 4.480 0.001 0.000 0.261 13 M C 1.956 178.209 176.300 -0.078 0.000 1.066 13 M CA 1.854 57.115 55.300 -0.066 0.000 1.107 13 M CB -0.786 31.749 32.600 -0.109 0.000 1.356 13 M HN 0.446 nan 8.290 nan 0.000 0.406 14 I N 0.341 120.839 120.570 -0.120 0.000 2.163 14 I HA -0.278 3.893 4.170 0.001 0.000 0.243 14 I C 2.452 178.561 176.117 -0.014 0.000 1.085 14 I CA 1.652 62.885 61.300 -0.112 0.000 1.347 14 I CB -0.672 37.218 38.000 -0.182 0.000 1.044 14 I HN 0.298 nan 8.210 nan 0.000 0.408 15 V N -2.443 117.482 119.914 0.018 0.000 2.453 15 V HA -0.171 3.950 4.120 0.001 0.000 0.247 15 V C 2.276 178.394 176.094 0.039 0.000 1.048 15 V CA 2.075 64.401 62.300 0.044 0.000 1.049 15 V CB -1.403 30.445 31.823 0.041 0.000 0.672 15 V HN 0.343 nan 8.190 nan 0.000 0.457 16 T N -0.044 114.525 114.554 0.024 0.000 2.777 16 T HA -0.149 4.201 4.350 0.001 0.000 0.266 16 T C 2.045 176.758 174.700 0.023 0.000 1.040 16 T CA 1.831 63.946 62.100 0.025 0.000 1.141 16 T CB -0.333 68.544 68.868 0.014 0.000 0.868 16 T HN 0.468 nan 8.240 nan 0.000 0.444 17 Q N 0.594 120.399 119.800 0.008 0.000 2.119 17 Q HA 0.030 4.371 4.340 0.001 0.000 0.201 17 Q C 2.730 178.754 176.000 0.041 0.000 0.972 17 Q CA 1.433 57.243 55.803 0.010 0.000 0.847 17 Q CB -1.054 27.674 28.738 -0.017 0.000 0.903 17 Q HN 0.611 nan 8.270 nan 0.000 0.433 18 G N 0.554 109.388 108.800 0.057 0.000 2.476 18 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 18 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 18 G C 1.622 176.589 174.900 0.111 0.000 1.164 18 G CA 1.251 46.412 45.100 0.101 0.000 0.768 18 G HN 0.288 nan 8.290 nan 0.000 0.560 19 V N 0.892 120.858 119.914 0.087 0.000 2.307 19 V HA -0.168 3.952 4.120 0.001 0.000 0.245 19 V C 3.118 179.253 176.094 0.069 0.000 1.045 19 V CA 2.212 64.562 62.300 0.084 0.000 1.024 19 V CB -0.626 31.239 31.823 0.070 0.000 0.651 19 V HN 0.375 nan 8.190 nan 0.000 0.449 20 S N -0.006 115.725 115.700 0.053 0.000 2.370 20 S HA -0.158 4.313 4.470 0.001 0.000 0.226 20 S C 1.894 176.522 174.600 0.047 0.000 1.033 20 S CA 1.761 59.985 58.200 0.040 0.000 1.011 20 S CB -0.390 62.826 63.200 0.026 0.000 0.852 20 S HN 0.487 nan 8.310 nan 0.000 0.457 21 I N 1.209 121.818 120.570 0.065 0.000 2.163 21 I HA -0.193 3.977 4.170 0.001 0.000 0.243 21 I C 2.340 178.517 176.117 0.101 0.000 1.085 21 I CA 1.140 62.493 61.300 0.088 0.000 1.347 21 I CB -0.296 37.774 38.000 0.116 0.000 1.044 21 I HN 0.255 nan 8.210 nan 0.000 0.408 22 L N 0.503 121.795 121.223 0.114 0.000 2.046 22 L HA -0.248 4.092 4.340 0.001 0.000 0.208 22 L C 2.615 179.487 176.870 0.004 0.000 1.077 22 L CA 1.739 56.620 54.840 0.067 0.000 0.747 22 L CB -0.405 41.728 42.059 0.123 0.000 0.896 22 L HN 0.341 nan 8.230 nan 0.000 0.432 23 E N -0.223 119.994 120.200 0.028 0.000 2.058 23 E HA -0.242 4.109 4.350 0.001 0.000 0.194 23 E C 1.797 178.396 176.600 -0.003 0.000 0.997 23 E CA 1.342 57.750 56.400 0.013 0.000 0.801 23 E CB -0.156 29.556 29.700 0.022 0.000 0.746 23 E HN 0.564 nan 8.360 nan 0.000 0.450 24 N N 1.029 119.734 118.700 0.007 0.000 2.223 24 N HA -0.119 4.622 4.740 0.001 0.000 0.185 24 N C 1.121 176.624 175.510 -0.011 0.000 1.016 24 N CA 1.062 54.115 53.050 0.004 0.000 0.863 24 N CB -0.115 38.383 38.487 0.018 0.000 0.983 24 N HN 0.161 nan 8.380 nan 0.000 0.429 25 D N 0.171 120.551 120.400 -0.034 0.000 2.346 25 D HA 0.038 4.679 4.640 0.001 0.000 0.206 25 D C 0.336 176.520 176.300 -0.193 0.000 1.001 25 D CA -0.167 53.783 54.000 -0.082 0.000 0.871 25 D CB -0.009 40.763 40.800 -0.046 0.000 0.943 25 D HN 0.067 nan 8.370 nan 0.000 0.518 26 L N 2.062 123.184 121.223 -0.169 0.000 2.584 26 L HA 0.004 4.344 4.340 0.001 0.000 0.272 26 L C 0.822 177.638 176.870 -0.090 0.000 1.195 26 L CA -0.006 54.743 54.840 -0.152 0.000 0.920 26 L CB 0.142 42.162 42.059 -0.066 0.000 1.173 26 L HN -0.089 nan 8.230 nan 0.000 0.489 27 S N 3.280 118.928 115.700 -0.085 0.000 2.624 27 S HA 0.444 4.915 4.470 0.001 0.000 0.263 27 S C 1.365 175.958 174.600 -0.013 0.000 1.287 27 S CA -0.009 58.168 58.200 -0.037 0.000 0.990 27 S CB 1.043 64.227 63.200 -0.025 0.000 0.950 27 S HN 0.699 nan 8.310 nan 0.000 0.561 28 K N 1.227 121.623 120.400 -0.006 0.000 2.148 28 K HA -0.112 4.209 4.320 0.001 0.000 0.204 28 K C 1.525 178.128 176.600 0.005 0.000 1.050 28 K CA 1.781 58.068 56.287 -0.001 0.000 0.942 28 K CB -1.616 30.884 32.500 -0.001 0.000 0.724 28 K HN 0.959 nan 8.250 nan 0.000 0.446 29 N N 0.832 119.539 118.700 0.011 0.000 2.521 29 N HA -0.057 4.684 4.740 0.001 0.000 0.188 29 N C -0.233 175.294 175.510 0.029 0.000 1.146 29 N CA 0.105 53.165 53.050 0.017 0.000 0.893 29 N CB 0.133 38.632 38.487 0.020 0.000 0.975 29 N HN 0.473 nan 8.380 nan 0.000 0.451 30 E N 1.670 121.891 120.200 0.035 0.000 2.414 30 E HA 0.114 4.465 4.350 0.001 0.000 0.263 30 E C -2.025 174.577 176.600 0.002 0.000 1.000 30 E CA -1.358 55.072 56.400 0.051 0.000 0.914 30 E CB 0.114 29.853 29.700 0.065 0.000 0.948 30 E HN 0.287 nan 8.360 nan 0.000 0.444 31 P HA -0.037 nan 4.420 nan 0.000 0.267 31 P C 0.783 178.044 177.300 -0.065 0.000 1.200 31 P CA -0.010 63.057 63.100 -0.055 0.000 0.772 31 P CB 0.626 32.267 31.700 -0.100 0.000 0.855 32 E N 1.067 121.238 120.200 -0.047 0.000 2.160 32 E HA -0.153 4.198 4.350 0.001 0.000 0.195 32 E C 1.849 178.416 176.600 -0.055 0.000 0.991 32 E CA 1.809 58.184 56.400 -0.041 0.000 0.810 32 E CB -0.587 29.096 29.700 -0.028 0.000 0.742 32 E HN 0.568 nan 8.360 nan 0.000 0.466 33 S N 0.072 115.728 115.700 -0.073 0.000 2.382 33 S HA -0.116 4.354 4.470 0.001 0.000 0.228 33 S C 2.250 176.781 174.600 -0.114 0.000 1.027 33 S CA 1.265 59.417 58.200 -0.080 0.000 0.991 33 S CB -0.594 62.551 63.200 -0.092 0.000 0.823 33 S HN 0.054 nan 8.310 nan 0.000 0.469 34 V N 2.430 122.237 119.914 -0.179 0.000 2.358 34 V HA -0.104 4.017 4.120 0.001 0.000 0.246 34 V C 2.900 178.931 176.094 -0.104 0.000 1.047 34 V CA 1.924 64.091 62.300 -0.222 0.000 1.035 34 V CB -0.736 30.876 31.823 -0.351 0.000 0.658 34 V HN 0.458 nan 8.190 nan 0.000 0.452 35 R N 0.033 120.493 120.500 -0.067 0.000 2.081 35 R HA -0.142 4.199 4.340 0.001 0.000 0.235 35 R C 2.565 178.856 176.300 -0.015 0.000 1.131 35 R CA 1.552 57.635 56.100 -0.028 0.000 0.960 35 R CB -0.429 29.858 30.300 -0.023 0.000 0.856 35 R HN 0.344 nan 8.270 nan 0.000 0.436 36 K N 0.381 120.769 120.400 -0.020 0.000 2.057 36 K HA -0.028 4.293 4.320 0.001 0.000 0.206 36 K C 1.748 178.361 176.600 0.022 0.000 1.050 36 K CA 1.262 57.545 56.287 -0.006 0.000 0.935 36 K CB -0.535 31.959 32.500 -0.009 0.000 0.715 36 K HN 0.342 nan 8.250 nan 0.000 0.439 37 N N 0.583 119.309 118.700 0.043 0.000 2.270 37 N HA -0.039 4.701 4.740 0.001 0.000 0.181 37 N C 1.636 177.240 175.510 0.157 0.000 1.016 37 N CA 0.885 54.032 53.050 0.162 0.000 0.870 37 N CB -0.308 38.227 38.487 0.079 0.000 0.979 37 N HN 0.133 nan 8.380 nan 0.000 0.431 38 L N 2.058 123.316 121.223 0.059 0.000 2.083 38 L HA -0.084 4.256 4.340 0.001 0.000 0.209 38 L C 1.909 178.827 176.870 0.080 0.000 1.083 38 L CA 1.735 56.618 54.840 0.071 0.000 0.752 38 L CB -0.444 41.639 42.059 0.041 0.000 0.899 38 L HN -0.033 nan 8.230 nan 0.000 0.433 39 E N -0.035 120.194 120.200 0.048 0.000 2.110 39 E HA -0.175 4.176 4.350 0.001 0.000 0.193 39 E C 2.347 178.959 176.600 0.021 0.000 0.988 39 E CA 1.621 58.036 56.400 0.026 0.000 0.804 39 E CB -0.312 29.389 29.700 0.001 0.000 0.745 39 E HN 0.606 nan 8.360 nan 0.000 0.458 40 I N 0.644 121.222 120.570 0.013 0.000 2.226 40 I HA -0.262 3.908 4.170 0.001 0.000 0.245 40 I C 2.440 178.604 176.117 0.078 0.000 1.100 40 I CA 0.516 61.769 61.300 -0.080 0.000 1.374 40 I CB -0.232 37.554 38.000 -0.357 0.000 1.057 40 I HN 0.093 nan 8.210 nan 0.000 0.413 41 L N 1.220 122.609 121.223 0.278 0.000 2.042 41 L HA -0.220 4.120 4.340 0.001 0.000 0.210 41 L C 2.355 179.321 176.870 0.159 0.000 1.076 41 L CA 1.961 56.986 54.840 0.309 0.000 0.749 41 L CB -0.592 41.623 42.059 0.261 0.000 0.893 41 L HN 0.079 nan 8.230 nan 0.000 0.432 42 K N -0.631 119.832 120.400 0.105 0.000 2.211 42 K HA -0.150 4.171 4.320 0.001 0.000 0.203 42 K C 1.931 178.564 176.600 0.054 0.000 1.050 42 K CA 1.374 57.703 56.287 0.070 0.000 0.945 42 K CB -0.132 32.398 32.500 0.049 0.000 0.732 42 K HN 0.426 nan 8.250 nan 0.000 0.451 43 E N 0.629 120.852 120.200 0.039 0.000 2.265 43 E HA -0.095 4.256 4.350 0.001 0.000 0.196 43 E C 0.559 177.186 176.600 0.044 0.000 0.996 43 E CA 0.671 57.083 56.400 0.021 0.000 0.832 43 E CB 0.120 29.811 29.700 -0.016 0.000 0.756 43 E HN 0.257 nan 8.360 nan 0.000 0.491 44 N N 0.158 118.902 118.700 0.072 0.000 2.389 44 N HA 0.049 4.790 4.740 0.001 0.000 0.260 44 N C 0.721 176.300 175.510 0.115 0.000 1.191 44 N CA -0.057 53.050 53.050 0.096 0.000 0.885 44 N CB 0.618 39.170 38.487 0.108 0.000 1.162 44 N HN 0.104 nan 8.380 nan 0.000 0.512 45 M N 0.419 120.082 119.600 0.105 0.000 2.149 45 M HA -0.165 4.316 4.480 0.001 0.000 0.261 45 M C 1.965 178.350 176.300 0.141 0.000 1.064 45 M CA 1.776 57.138 55.300 0.103 0.000 1.102 45 M CB -0.650 31.996 32.600 0.077 0.000 1.369 45 M HN 0.340 nan 8.290 nan 0.000 0.408 46 H N -0.658 118.434 119.070 0.037 0.000 2.289 46 H HA -0.186 4.371 4.556 0.001 0.000 0.296 46 H C 1.598 176.963 175.328 0.062 0.000 1.091 46 H CA 1.666 57.736 56.048 0.036 0.000 1.274 46 H CB 0.244 30.018 29.762 0.021 0.000 1.364 46 H HN 0.339 nan 8.280 nan 0.000 0.490 47 E N 0.641 120.880 120.200 0.065 0.000 2.077 47 E HA -0.144 4.207 4.350 0.001 0.000 0.193 47 E C 2.391 179.034 176.600 0.072 0.000 0.989 47 E CA 0.511 56.944 56.400 0.055 0.000 0.800 47 E CB -0.475 29.280 29.700 0.092 0.000 0.746 47 E HN 0.404 nan 8.360 nan 0.000 0.452 48 L N 1.247 122.505 121.223 0.058 0.000 2.046 48 L HA -0.201 4.140 4.340 0.001 0.000 0.208 48 L C 2.187 179.052 176.870 -0.009 0.000 1.077 48 L CA 1.745 56.591 54.840 0.010 0.000 0.747 48 L CB -0.317 41.764 42.059 0.037 0.000 0.896 48 L HN 0.063 nan 8.230 nan 0.000 0.432 49 Q N -0.876 118.948 119.800 0.039 0.000 2.079 49 Q HA -0.172 4.168 4.340 0.001 0.000 0.200 49 Q C 2.320 178.339 176.000 0.032 0.000 0.974 49 Q CA 1.752 57.585 55.803 0.050 0.000 0.840 49 Q CB -0.270 28.525 28.738 0.096 0.000 0.898 49 Q HN 0.507 nan 8.270 nan 0.000 0.430 50 L N -0.077 121.163 121.223 0.028 0.000 2.046 50 L HA -0.145 4.196 4.340 0.001 0.000 0.208 50 L C 2.390 179.250 176.870 -0.018 0.000 1.077 50 L CA 1.195 56.071 54.840 0.060 0.000 0.747 50 L CB -0.789 41.309 42.059 0.066 0.000 0.896 50 L HN 0.378 nan 8.230 nan 0.000 0.432 51 G N -0.517 108.104 108.800 -0.299 0.000 2.422 51 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 51 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 51 G C 1.756 176.398 174.900 -0.429 0.000 1.146 51 G CA 0.963 45.538 45.100 -0.875 0.000 0.769 51 G HN 0.505 nan 8.290 nan 0.000 0.547 52 S N 0.415 115.997 115.700 -0.196 0.000 2.474 52 S HA -0.099 4.372 4.470 0.001 0.000 0.235 52 S C 2.113 176.708 174.600 -0.009 0.000 0.997 52 S CA 2.007 60.164 58.200 -0.073 0.000 0.949 52 S CB -0.458 62.758 63.200 0.026 0.000 0.766 52 S HN 0.536 nan 8.310 nan 0.000 0.517 53 T N -3.418 111.136 114.554 -0.001 0.000 2.969 53 T HA 0.185 4.536 4.350 0.001 0.000 0.250 53 T C 1.438 176.152 174.700 0.024 0.000 1.021 53 T CA 0.085 62.233 62.100 0.079 0.000 1.003 53 T CB -0.728 68.241 68.868 0.169 0.000 1.040 53 T HN 0.307 nan 8.240 nan 0.000 0.492 54 Y N 3.783 123.994 120.300 -0.149 0.000 2.165 54 Y HA 0.071 4.622 4.550 0.001 0.000 0.286 54 Y C -1.125 174.711 175.900 -0.108 0.000 1.155 54 Y CA 0.983 59.063 58.100 -0.033 0.000 1.164 54 Y CB -1.181 37.295 38.460 0.027 0.000 0.978 54 Y HN 0.221 nan 8.280 nan 0.000 0.513 55 P HA -0.122 nan 4.420 nan 0.000 0.219 55 P C 0.967 178.042 177.300 -0.374 0.000 1.146 55 P CA 2.033 64.812 63.100 -0.535 0.000 0.808 55 P CB -0.010 31.176 31.700 -0.857 0.000 0.779 56 D N -2.506 117.594 120.400 -0.501 0.000 2.312 56 D HA -0.095 4.546 4.640 0.001 0.000 0.211 56 D C 0.805 176.740 176.300 -0.609 0.000 0.964 56 D CA 1.136 54.796 54.000 -0.568 0.000 0.877 56 D CB -0.246 40.171 40.800 -0.638 0.000 0.924 56 D HN 0.338 nan 8.370 nan 0.000 0.515 57 Y N -0.301 119.854 120.300 -0.242 0.000 2.527 57 Y HA 0.138 4.689 4.550 0.001 0.000 0.247 57 Y C 0.450 176.170 175.900 -0.301 0.000 1.138 57 Y CA -0.840 57.152 58.100 -0.179 0.000 1.228 57 Y CB 0.586 38.986 38.460 -0.100 0.000 1.252 57 Y HN -0.254 nan 8.280 nan 0.000 0.531 58 D N 1.726 121.867 120.400 -0.431 0.000 2.412 58 D HA -0.021 4.620 4.640 0.001 0.000 0.257 58 D C 0.802 177.053 176.300 -0.081 0.000 1.217 58 D CA 0.474 54.231 54.000 -0.406 0.000 0.897 58 D CB 1.002 41.583 40.800 -0.365 0.000 1.132 58 D HN 0.270 nan 8.370 nan 0.000 0.493 59 K N 2.744 123.154 120.400 0.017 0.000 2.281 59 K HA -0.193 4.128 4.320 0.001 0.000 0.203 59 K C 1.186 177.800 176.600 0.024 0.000 1.046 59 K CA 0.732 57.042 56.287 0.038 0.000 0.938 59 K CB 0.088 32.631 32.500 0.071 0.000 0.737 59 K HN 0.251 nan 8.250 nan 0.000 0.458 60 N N 0.592 119.311 118.700 0.033 0.000 2.322 60 N HA 0.052 4.792 4.740 0.001 0.000 0.194 60 N C -0.507 175.012 175.510 0.015 0.000 1.126 60 N CA -0.103 52.968 53.050 0.036 0.000 0.845 60 N CB 0.213 38.732 38.487 0.053 0.000 0.976 60 N HN 0.112 nan 8.380 nan 0.000 0.475 61 A N 0.197 122.998 122.820 -0.032 0.000 2.507 61 A HA 0.106 4.426 4.320 0.001 0.000 0.235 61 A C -0.337 177.223 177.584 -0.038 0.000 1.070 61 A CA -0.032 51.955 52.037 -0.083 0.000 0.768 61 A CB -0.150 18.803 19.000 -0.079 0.000 1.011 61 A HN 0.279 nan 8.150 nan 0.000 0.502 62 Y N -0.156 120.086 120.300 -0.096 0.000 2.426 62 Y HA 0.286 4.837 4.550 0.001 0.000 0.344 62 Y C 2.044 177.774 175.900 -0.284 0.000 1.256 62 Y CA -0.363 57.658 58.100 -0.131 0.000 1.451 62 Y CB -0.487 37.952 38.460 -0.035 0.000 1.342 62 Y HN 0.933 nan 8.280 nan 0.000 0.600 63 D N 1.462 121.838 120.400 -0.039 0.000 2.103 63 D HA -0.126 4.515 4.640 0.001 0.000 0.190 63 D C 1.213 177.364 176.300 -0.249 0.000 0.997 63 D CA 1.715 55.623 54.000 -0.154 0.000 0.833 63 D CB -0.099 nan 40.800 nan 0.000 0.961 63 D HN 0.299 nan 8.370 nan 0.000 0.447 64 L N -0.389 120.743 121.223 -0.152 0.000 3.062 64 L HA 0.258 4.599 4.340 0.001 0.000 0.255 64 L C -0.269 176.621 176.870 0.033 0.000 1.274 64 L CA -0.199 54.570 54.840 -0.118 0.000 1.047 64 L CB -1.258 40.738 42.059 -0.105 0.000 1.402 64 L HN 0.433 nan 8.230 nan 0.000 0.550 65 Y N -0.810 119.496 120.300 0.011 0.000 3.225 65 Y HA -0.352 4.198 4.550 0.001 0.000 0.211 65 Y C 1.830 177.908 175.900 0.298 0.000 1.223 65 Y CA 0.493 58.577 58.100 -0.026 0.000 1.284 65 Y CB -2.197 36.051 38.460 -0.352 0.000 1.367 65 Y HN 0.304 nan 8.280 nan 0.000 0.566 66 Q N 0.845 120.881 119.800 0.395 0.000 2.152 66 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 66 Q C 2.014 178.346 176.000 0.553 0.000 0.985 66 Q CA 1.962 57.994 55.803 0.381 0.000 0.863 66 Q CB -0.177 28.703 28.738 0.236 0.000 0.904 66 Q HN 0.773 nan 8.270 nan 0.000 0.422 67 D N -1.238 119.509 120.400 0.577 0.000 2.363 67 D HA -0.160 4.480 4.640 0.001 0.000 0.220 67 D C 0.696 177.379 176.300 0.638 0.000 0.994 67 D CA 0.760 55.057 54.000 0.494 0.000 0.890 67 D CB -0.325 40.662 40.800 0.311 0.000 0.906 67 D HN 0.514 nan 8.370 nan 0.000 0.530 68 H N -1.152 118.225 119.070 0.511 0.000 2.539 68 H HA 0.152 4.709 4.556 0.001 0.000 0.267 68 H C -0.176 175.254 175.328 0.169 0.000 0.982 68 H CA -0.036 56.209 56.048 0.329 0.000 1.146 68 H CB 0.227 30.066 29.762 0.128 0.000 1.382 68 H HN 0.084 nan 8.280 nan 0.000 0.577 69 F N -0.128 120.086 119.950 0.439 0.000 2.556 69 F HA 0.335 4.863 4.527 0.001 0.000 0.327 69 F C -0.694 175.342 175.800 0.394 0.000 1.059 69 F CA -1.000 57.202 58.000 0.337 0.000 0.953 69 F CB 1.765 40.863 39.000 0.163 0.000 1.227 69 F HN -0.012 nan 8.300 nan 0.000 0.478 70 W N 2.920 124.383 121.300 0.272 0.000 3.827 70 W HA 0.253 4.914 4.660 0.001 0.000 0.307 70 W C -1.987 174.603 176.519 0.118 0.000 1.204 70 W CA -1.088 56.356 57.345 0.165 0.000 1.250 70 W CB 0.984 30.519 29.460 0.125 0.000 1.281 70 W HN 0.376 nan 8.180 nan 0.000 0.494 71 D N 7.721 127.913 120.400 -0.346 0.000 2.347 71 D HA 0.308 4.949 4.640 0.001 0.000 0.235 71 D C -1.218 174.473 176.300 -1.015 0.000 1.149 71 D CA -2.020 51.691 54.000 -0.482 0.000 0.850 71 D CB 2.149 42.808 40.800 -0.234 0.000 1.061 71 D HN 0.180 nan 8.370 nan 0.000 0.487 72 P HA -0.008 nan 4.420 nan 0.000 0.233 72 P C 0.241 177.219 177.300 -0.535 0.000 1.167 72 P CA 0.478 62.876 63.100 -1.171 0.000 0.770 72 P CB 0.610 31.895 31.700 -0.693 0.000 0.837 73 D N -0.697 119.481 120.400 -0.370 0.000 2.349 73 D HA 0.166 4.807 4.640 0.001 0.000 0.214 73 D C 1.208 177.416 176.300 -0.154 0.000 1.063 73 D CA 0.034 53.913 54.000 -0.201 0.000 0.847 73 D CB 0.511 41.222 40.800 -0.148 0.000 0.933 73 D HN 0.257 nan 8.370 nan 0.000 0.513 85 Y N 1.792 121.989 120.300 -0.170 0.000 2.616 85 Y HA 0.127 4.678 4.550 0.001 0.000 0.296 85 Y C 1.576 177.705 175.900 0.382 0.000 1.154 85 Y CA 0.863 59.017 58.100 0.092 0.000 1.325 85 Y CB -0.400 37.998 38.460 -0.102 0.000 1.007 85 Y HN 0.317 nan 8.280 nan 0.000 0.542 86 L N 0.115 121.355 121.223 0.028 0.000 2.478 86 L HA 0.162 4.503 4.340 0.001 0.000 0.223 86 L C 1.807 178.684 176.870 0.011 0.000 1.140 86 L CA 0.935 55.865 54.840 0.151 0.000 0.842 86 L CB -0.105 41.998 42.059 0.074 0.000 0.953 86 L HN 0.491 nan 8.230 nan 0.000 0.452 87 A N -2.170 120.767 122.820 0.196 0.000 2.701 87 A HA 0.317 4.638 4.320 0.001 0.000 0.241 87 A C -0.428 177.100 177.584 -0.092 0.000 1.231 87 A CA -0.178 51.817 52.037 -0.069 0.000 1.003 87 A CB 0.405 19.304 19.000 -0.169 0.000 1.281 87 A HN 0.189 nan 8.150 nan 0.000 0.600 88 Y N 0.326 120.951 120.300 0.542 0.000 2.524 88 Y HA 0.489 5.039 4.550 0.001 0.000 0.347 88 Y C 0.724 176.899 175.900 0.459 0.000 1.005 88 Y CA -0.679 57.697 58.100 0.461 0.000 1.025 88 Y CB 1.723 40.359 38.460 0.294 0.000 1.275 88 Y HN 0.192 nan 8.280 nan 0.000 0.460 89 S N 3.105 119.097 115.700 0.487 0.000 2.576 89 S HA 0.497 4.967 4.470 0.001 0.000 0.272 89 S C -0.267 174.414 174.600 0.135 0.000 1.352 89 S CA -0.657 57.644 58.200 0.168 0.000 1.021 89 S CB 0.163 63.402 63.200 0.065 0.000 0.887 89 S HN 0.603 nan 8.310 nan 0.000 0.542 90 I N -1.967 118.597 120.570 -0.009 0.000 2.525 90 I HA 0.642 4.813 4.170 0.001 0.000 0.301 90 I C -2.896 173.193 176.117 -0.048 0.000 0.992 90 I CA -3.161 58.141 61.300 0.003 0.000 1.162 90 I CB 1.226 39.218 38.000 -0.014 0.000 1.332 90 I HN 0.332 nan 8.210 nan 0.000 0.458 91 P HA 0.171 nan 4.420 nan 0.000 0.271 91 P C -0.903 176.397 177.300 0.001 0.000 1.218 91 P CA -0.076 63.019 63.100 -0.008 0.000 0.780 91 P CB 0.520 32.231 31.700 0.018 0.000 0.901 92 D N 0.249 120.668 120.400 0.032 0.000 2.344 92 D HA 0.242 4.882 4.640 0.001 0.000 0.244 92 D C 0.425 176.766 176.300 0.069 0.000 1.134 92 D CA 0.605 54.599 54.000 -0.010 0.000 0.930 92 D CB 0.951 41.708 40.800 -0.071 0.000 1.175 92 D HN 0.434 nan 8.370 nan 0.000 0.437 93 T N -3.128 111.431 114.554 0.009 0.000 2.888 93 T HA 0.471 4.822 4.350 0.001 0.000 0.288 93 T C 1.314 176.015 174.700 0.002 0.000 1.063 93 T CA -0.510 61.651 62.100 0.103 0.000 1.010 93 T CB 1.421 70.364 68.868 0.124 0.000 1.214 93 T HN 0.248 nan 8.240 nan 0.000 0.533 94 G N -0.054 108.835 108.800 0.147 0.000 2.469 94 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 94 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 94 G C 1.232 176.036 174.900 -0.161 0.000 1.150 94 G CA 0.959 46.141 45.100 0.136 0.000 0.763 94 G HN 0.835 nan 8.290 nan 0.000 0.561 95 E N 1.380 121.260 120.200 -0.532 0.000 2.072 95 E HA -0.148 4.203 4.350 0.001 0.000 0.191 95 E C 2.834 179.157 176.600 -0.461 0.000 0.985 95 E CA 1.603 57.530 56.400 -0.788 0.000 0.801 95 E CB -0.379 28.227 29.700 -1.824 0.000 0.750 95 E HN 0.500 nan 8.360 nan 0.000 0.452 96 S N 0.152 115.616 115.700 -0.393 0.000 2.423 96 S HA -0.099 4.372 4.470 0.001 0.000 0.231 96 S C 1.868 176.285 174.600 -0.304 0.000 1.014 96 S CA 0.599 58.628 58.200 -0.285 0.000 0.965 96 S CB -0.107 62.957 63.200 -0.227 0.000 0.785 96 S HN 0.166 nan 8.310 nan 0.000 0.495 97 Q N 0.994 120.560 119.800 -0.391 0.000 2.172 97 Q HA 0.141 4.482 4.340 0.001 0.000 0.200 97 Q C 2.255 178.080 176.000 -0.292 0.000 0.964 97 Q CA 0.952 56.432 55.803 -0.539 0.000 0.855 97 Q CB -0.474 27.537 28.738 -1.211 0.000 0.918 97 Q HN 0.643 nan 8.270 nan 0.000 0.444 98 I N 0.437 120.891 120.570 -0.195 0.000 2.163 98 I HA -0.316 3.855 4.170 0.001 0.000 0.243 98 I C 2.474 178.582 176.117 -0.016 0.000 1.085 98 I CA 1.327 62.578 61.300 -0.080 0.000 1.347 98 I CB -0.215 37.715 38.000 -0.118 0.000 1.044 98 I HN 0.147 nan 8.210 nan 0.000 0.408 99 R N 0.451 120.934 120.500 -0.030 0.000 2.092 99 R HA -0.165 4.176 4.340 0.001 0.000 0.231 99 R C 2.356 178.611 176.300 -0.076 0.000 1.119 99 R CA 1.115 57.261 56.100 0.076 0.000 0.970 99 R CB -0.236 30.083 30.300 0.032 0.000 0.864 99 R HN 0.328 nan 8.270 nan 0.000 0.440 100 K N 0.287 120.546 120.400 -0.235 0.000 2.001 100 K HA -0.121 4.200 4.320 0.001 0.000 0.208 100 K C 1.736 178.052 176.600 -0.474 0.000 1.048 100 K CA 1.395 57.431 56.287 -0.418 0.000 0.932 100 K CB -0.064 32.060 32.500 -0.626 0.000 0.715 100 K HN -0.004 nan 8.250 nan 0.000 0.437 101 F N 1.443 121.200 119.950 -0.321 0.000 2.234 101 F HA -0.088 4.440 4.527 0.001 0.000 0.299 101 F C 2.564 178.234 175.800 -0.217 0.000 1.087 101 F CA 0.958 58.768 58.000 -0.317 0.000 1.340 101 F CB -0.306 38.572 39.000 -0.203 0.000 1.031 101 F HN 0.049 nan 8.300 nan 0.000 0.500 102 S N -0.006 115.694 115.700 -0.000 0.000 2.368 102 S HA -0.183 4.287 4.470 0.001 0.000 0.225 102 S C 2.406 176.945 174.600 -0.103 0.000 1.030 102 S CA 1.054 59.223 58.200 -0.052 0.000 0.999 102 S CB -0.703 62.453 63.200 -0.072 0.000 0.844 102 S HN 0.368 nan 8.310 nan 0.000 0.459 103 A N 1.570 124.296 122.820 -0.157 0.000 1.877 103 A HA 0.008 4.329 4.320 0.001 0.000 0.216 103 A C 2.124 179.662 177.584 -0.077 0.000 1.186 103 A CA 1.134 53.087 52.037 -0.141 0.000 0.620 103 A CB -0.771 18.129 19.000 -0.167 0.000 0.822 103 A HN 0.443 nan 8.150 nan 0.000 0.443 104 L N -0.755 120.344 121.223 -0.208 0.000 2.083 104 L HA -0.212 4.129 4.340 0.001 0.000 0.209 104 L C 3.098 180.050 176.870 0.137 0.000 1.083 104 L CA 1.072 55.761 54.840 -0.251 0.000 0.752 104 L CB -0.595 40.888 42.059 -0.961 0.000 0.899 104 L HN 0.451 nan 8.230 nan 0.000 0.433 105 A N 0.217 123.162 122.820 0.208 0.000 1.877 105 A HA -0.198 4.123 4.320 0.001 0.000 0.216 105 A C 2.396 180.320 177.584 0.567 0.000 1.186 105 A CA 1.470 53.772 52.037 0.443 0.000 0.620 105 A CB -0.466 18.674 19.000 0.234 0.000 0.822 105 A HN 0.313 nan 8.150 nan 0.000 0.443 106 R N -2.213 118.549 120.500 0.436 0.000 2.096 106 R HA -0.150 4.191 4.340 0.001 0.000 0.235 106 R C 2.154 178.605 176.300 0.252 0.000 1.127 106 R CA 1.623 57.883 56.100 0.266 0.000 0.968 106 R CB -0.529 29.793 30.300 0.038 0.000 0.861 106 R HN 0.706 nan 8.270 nan 0.000 0.440 107 Y N 2.167 122.544 120.300 0.130 0.000 2.145 107 Y HA -0.203 4.347 4.550 0.001 0.000 0.286 107 Y C 2.139 178.125 175.900 0.144 0.000 1.145 107 Y CA 1.544 59.704 58.100 0.100 0.000 1.148 107 Y CB 0.004 38.496 38.460 0.053 0.000 0.981 107 Y HN -0.059 nan 8.280 nan 0.000 0.507 108 E N -0.549 119.753 120.200 0.169 0.000 2.106 108 E HA -0.253 4.098 4.350 0.001 0.000 0.192 108 E C 2.118 178.715 176.600 -0.004 0.000 0.984 108 E CA 0.991 57.418 56.400 0.045 0.000 0.806 108 E CB -0.906 28.954 29.700 0.267 0.000 0.750 108 E HN 0.681 nan 8.360 nan 0.000 0.458 109 W N 2.679 123.999 121.300 0.032 0.000 2.358 109 W HA -0.195 4.466 4.660 0.001 0.000 0.303 109 W C 2.066 178.525 176.519 -0.100 0.000 1.208 109 W CA 1.802 59.176 57.345 0.050 0.000 1.274 109 W CB -0.106 29.464 29.460 0.184 0.000 1.138 109 W HN 0.165 nan 8.180 nan 0.000 0.515 110 Q N 1.564 121.435 119.800 0.120 0.000 2.181 110 Q HA -0.229 4.112 4.340 0.001 0.000 0.205 110 Q C 1.748 177.660 176.000 -0.147 0.000 0.980 110 Q CA 2.103 57.908 55.803 0.004 0.000 0.862 110 Q CB -0.473 28.246 28.738 -0.031 0.000 0.905 110 Q HN 0.465 nan 8.270 nan 0.000 0.429 111 R N -1.208 119.125 120.500 -0.278 0.000 2.388 111 R HA 0.283 4.623 4.340 0.001 0.000 0.247 111 R C 0.941 177.005 176.300 -0.393 0.000 0.931 111 R CA 0.503 56.423 56.100 -0.300 0.000 1.082 111 R CB 0.068 30.176 30.300 -0.320 0.000 1.135 111 R HN 0.263 nan 8.270 nan 0.000 0.525 112 G N 1.657 110.076 108.800 -0.634 0.000 2.143 112 G HA2 -0.320 3.641 3.960 0.001 0.000 0.249 112 G HA3 -0.320 3.641 3.960 0.001 0.000 0.249 112 G C -0.276 173.915 174.900 -1.182 0.000 0.981 112 G CA 0.191 44.607 45.100 -1.141 0.000 0.665 112 G HN 0.452 nan 8.290 nan 0.000 0.528 113 N N 0.454 118.700 118.700 -0.757 0.000 3.298 113 N HA 0.410 5.151 4.740 0.001 0.000 0.292 113 N C 1.190 176.482 175.510 -0.365 0.000 1.271 113 N CA -0.625 52.169 53.050 -0.428 0.000 1.184 113 N CB -0.258 38.096 38.487 -0.221 0.000 1.452 113 N HN 0.334 nan 8.380 nan 0.000 0.534 114 Y N 0.452 120.586 120.300 -0.277 0.000 2.314 114 Y HA -0.021 4.529 4.550 0.001 0.000 0.293 114 Y C 2.233 178.047 175.900 -0.144 0.000 1.129 114 Y CA 0.864 58.740 58.100 -0.375 0.000 1.201 114 Y CB -0.033 38.097 38.460 -0.551 0.000 0.999 114 Y HN 0.316 nan 8.280 nan 0.000 0.541 115 K N 0.160 120.573 120.400 0.022 0.000 2.025 115 K HA -0.262 4.058 4.320 0.001 0.000 0.207 115 K C 2.221 178.813 176.600 -0.014 0.000 1.049 115 K CA 1.621 57.913 56.287 0.009 0.000 0.933 115 K CB -0.041 32.438 32.500 -0.036 0.000 0.714 115 K HN 0.163 nan 8.250 nan 0.000 0.438 116 Q N 0.305 120.061 119.800 -0.074 0.000 2.123 116 Q HA -0.015 4.326 4.340 0.001 0.000 0.199 116 Q C 1.694 177.637 176.000 -0.095 0.000 0.966 116 Q CA 1.689 57.391 55.803 -0.168 0.000 0.845 116 Q CB -0.244 28.381 28.738 -0.188 0.000 0.907 116 Q HN 0.374 nan 8.270 nan 0.000 0.439 117 A N -0.586 122.310 122.820 0.126 0.000 1.883 117 A HA -0.215 4.106 4.320 0.001 0.000 0.217 117 A C 2.287 180.078 177.584 0.344 0.000 1.186 117 A CA 2.141 54.407 52.037 0.382 0.000 0.624 117 A CB -1.124 18.228 19.000 0.586 0.000 0.822 117 A HN 0.492 nan 8.150 nan 0.000 0.444 118 T N -1.206 113.524 114.554 0.294 0.000 2.904 118 T HA -0.052 4.299 4.350 0.001 0.000 0.267 118 T C 1.565 176.320 174.700 0.092 0.000 1.059 118 T CA 1.245 63.473 62.100 0.213 0.000 1.137 118 T CB -0.344 68.668 68.868 0.240 0.000 0.879 118 T HN 0.443 nan 8.240 nan 0.000 0.467 119 F N 1.179 121.075 119.950 -0.089 0.000 2.095 119 F HA -0.156 4.371 4.527 0.001 0.000 0.298 119 F C 1.960 177.686 175.800 -0.122 0.000 1.104 119 F CA 1.190 59.086 58.000 -0.174 0.000 1.232 119 F CB -0.432 38.386 39.000 -0.303 0.000 0.987 119 F HN 0.111 nan 8.300 nan 0.000 0.475 120 Y N -0.177 120.151 120.300 0.046 0.000 2.181 120 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 120 Y C 2.310 178.099 175.900 -0.185 0.000 1.146 120 Y CA 1.325 59.402 58.100 -0.037 0.000 1.164 120 Y CB -1.407 37.160 38.460 0.179 0.000 0.982 120 Y HN 0.167 nan 8.280 nan 0.000 0.515 121 L N 0.129 121.339 121.223 -0.023 0.000 2.042 121 L HA -0.094 4.246 4.340 0.001 0.000 0.210 121 L C 2.420 179.164 176.870 -0.210 0.000 1.076 121 L CA 2.239 56.945 54.840 -0.223 0.000 0.749 121 L CB -1.280 40.506 42.059 -0.455 0.000 0.893 121 L HN 0.200 nan 8.230 nan 0.000 0.432 122 G N -1.115 107.551 108.800 -0.223 0.000 2.440 122 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 122 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 122 G C 1.436 176.145 174.900 -0.318 0.000 1.154 122 G CA 0.887 45.839 45.100 -0.247 0.000 0.767 122 G HN 0.565 nan 8.290 nan 0.000 0.552 123 E N 0.603 120.483 120.200 -0.534 0.000 2.077 123 E HA -0.050 4.300 4.350 0.001 0.000 0.193 123 E C 2.982 179.373 176.600 -0.349 0.000 0.989 123 E CA 0.681 56.674 56.400 -0.678 0.000 0.800 123 E CB -0.233 28.600 29.700 -1.445 0.000 0.746 123 E HN 0.405 nan 8.360 nan 0.000 0.452 124 A N 1.476 124.157 122.820 -0.232 0.000 1.917 124 A HA -0.219 4.102 4.320 0.001 0.000 0.219 124 A C 2.145 179.733 177.584 0.007 0.000 1.182 124 A CA 1.553 53.588 52.037 -0.003 0.000 0.633 124 A CB -0.341 18.634 19.000 -0.041 0.000 0.819 124 A HN 0.130 nan 8.150 nan 0.000 0.448 125 M N -1.533 118.043 119.600 -0.039 0.000 2.319 125 M HA -0.048 4.433 4.480 0.001 0.000 0.265 125 M C 1.855 178.212 176.300 0.094 0.000 1.068 125 M CA 1.636 56.970 55.300 0.055 0.000 1.118 125 M CB -1.617 31.010 32.600 0.044 0.000 1.395 125 M HN 0.757 nan 8.290 nan 0.000 0.435 126 H N -0.158 118.840 119.070 -0.120 0.000 2.319 126 H HA -0.212 4.345 4.556 0.001 0.000 0.299 126 H C 1.707 176.880 175.328 -0.259 0.000 1.092 126 H CA 2.397 58.253 56.048 -0.320 0.000 1.302 126 H CB -0.122 29.259 29.762 -0.634 0.000 1.373 126 H HN 0.303 nan 8.280 nan 0.000 0.497 127 Y N -1.214 119.059 120.300 -0.046 0.000 2.200 127 Y HA -0.155 4.396 4.550 0.001 0.000 0.290 127 Y C 2.373 178.241 175.900 -0.052 0.000 1.137 127 Y CA 1.233 59.286 58.100 -0.078 0.000 1.163 127 Y CB -0.553 37.873 38.460 -0.056 0.000 0.988 127 Y HN 0.286 nan 8.280 nan 0.000 0.518 128 F N 0.531 120.501 119.950 0.034 0.000 2.095 128 F HA -0.125 4.402 4.527 0.001 0.000 0.298 128 F C 2.324 178.144 175.800 0.033 0.000 1.104 128 F CA 1.611 59.628 58.000 0.027 0.000 1.232 128 F CB -0.932 38.072 39.000 0.008 0.000 0.987 128 F HN -0.006 nan 8.300 nan 0.000 0.475 129 G N -0.055 108.660 108.800 -0.140 0.000 2.476 129 G HA2 -0.344 3.617 3.960 0.001 0.000 0.218 129 G HA3 -0.344 3.617 3.960 0.001 0.000 0.218 129 G C 1.394 176.156 174.900 -0.230 0.000 1.164 129 G CA 1.255 46.289 45.100 -0.110 0.000 0.768 129 G HN 0.367 nan 8.290 nan 0.000 0.560 130 D N 0.553 120.736 120.400 -0.361 0.000 2.097 130 D HA -0.129 4.512 4.640 0.001 0.000 0.195 130 D C 2.596 178.563 176.300 -0.555 0.000 0.989 130 D CA 1.188 54.758 54.000 -0.716 0.000 0.827 130 D CB -0.360 40.021 40.800 -0.698 0.000 0.966 130 D HN 0.566 nan 8.370 nan 0.000 0.456 131 I N -2.083 118.322 120.570 -0.275 0.000 3.176 131 I HA -0.043 4.127 4.170 0.001 0.000 0.275 131 I C 1.226 177.244 176.117 -0.165 0.000 1.298 131 I CA 1.175 62.430 61.300 -0.074 0.000 1.445 131 I CB 0.011 38.138 38.000 0.210 0.000 1.075 131 I HN -0.244 nan 8.210 nan 0.000 0.482 132 D N 1.973 122.151 120.400 -0.370 0.000 2.349 132 D HA 0.034 4.675 4.640 0.001 0.000 0.214 132 D C 0.936 177.137 176.300 -0.165 0.000 1.063 132 D CA 0.425 54.260 54.000 -0.275 0.000 0.847 132 D CB 0.237 40.728 40.800 -0.516 0.000 0.933 132 D HN 0.506 nan 8.370 nan 0.000 0.513 133 T N -2.315 111.970 114.554 -0.448 0.000 2.754 133 T HA 0.229 4.580 4.350 0.001 0.000 0.286 133 T C -1.793 172.706 174.700 -0.334 0.000 0.997 133 T CA -1.048 60.635 62.100 -0.695 0.000 0.982 133 T CB 1.473 69.674 68.868 -1.113 0.000 1.027 133 T HN -0.240 nan 8.240 nan 0.000 0.529 134 P HA 0.105 nan 4.420 nan 0.000 0.219 134 P C 0.942 178.068 177.300 -0.291 0.000 1.154 134 P CA 0.734 63.664 63.100 -0.284 0.000 0.826 134 P CB -0.103 31.316 31.700 -0.469 0.000 0.795 135 Y N -1.189 118.871 120.300 -0.401 0.000 2.286 135 Y HA -0.115 4.436 4.550 0.001 0.000 0.293 135 Y C 2.733 178.528 175.900 -0.176 0.000 1.124 135 Y CA 1.263 59.132 58.100 -0.384 0.000 1.178 135 Y CB -1.193 36.919 38.460 -0.580 0.000 1.010 135 Y HN 0.160 nan 8.280 nan 0.000 0.536 136 H N -0.419 118.558 119.070 -0.154 0.000 2.326 136 H HA -0.073 4.484 4.556 0.001 0.000 0.301 136 H C -0.655 174.696 175.328 0.037 0.000 1.081 136 H CA 1.665 57.644 56.048 -0.115 0.000 1.334 136 H CB -1.345 28.144 29.762 -0.454 0.000 1.385 136 H HN 0.244 nan 8.280 nan 0.000 0.504 137 P HA -0.010 nan 4.420 nan 0.000 0.229 137 P C 0.953 178.209 177.300 -0.073 0.000 1.160 137 P CA 1.094 64.197 63.100 0.004 0.000 0.777 137 P CB 0.060 31.742 31.700 -0.029 0.000 0.814 138 A N -0.288 122.435 122.820 -0.162 0.000 2.208 138 A HA 0.036 4.357 4.320 0.001 0.000 0.209 138 A C 1.028 178.479 177.584 -0.222 0.000 1.161 138 A CA 0.379 52.242 52.037 -0.290 0.000 0.782 138 A CB -1.170 17.333 19.000 -0.827 0.000 0.816 138 A HN 0.092 nan 8.150 nan 0.000 0.477 139 N N -1.406 117.265 118.700 -0.047 0.000 2.747 139 N HA -0.135 4.606 4.740 0.001 0.000 0.249 139 N C -0.724 174.719 175.510 -0.112 0.000 1.107 139 N CA 0.992 54.047 53.050 0.010 0.000 0.707 139 N CB -1.661 36.800 38.487 -0.043 0.000 1.054 139 N HN 0.176 nan 8.380 nan 0.000 0.555 140 V N 1.326 121.176 119.914 -0.107 0.000 2.318 140 V HA 0.359 4.479 4.120 0.001 0.000 0.271 140 V C 1.132 177.380 176.094 0.256 0.000 1.030 140 V CA -0.097 62.164 62.300 -0.064 0.000 0.844 140 V CB 1.080 32.714 31.823 -0.315 0.000 1.015 140 V HN 0.389 nan 8.190 nan 0.000 0.460 141 T N 2.355 116.929 114.554 0.034 0.000 2.824 141 T HA 0.540 4.891 4.350 0.001 0.000 0.277 141 T C 1.408 176.065 174.700 -0.072 0.000 0.975 141 T CA 0.064 62.113 62.100 -0.084 0.000 0.966 141 T CB 1.667 70.335 68.868 -0.334 0.000 1.054 141 T HN 0.615 nan 8.240 nan 0.000 0.533 142 A N 0.308 122.897 122.820 -0.385 0.000 2.067 142 A HA 0.093 4.414 4.320 0.001 0.000 0.219 142 A C 2.252 179.798 177.584 -0.064 0.000 1.158 142 A CA 1.222 53.131 52.037 -0.212 0.000 0.661 142 A CB -1.086 17.750 19.000 -0.273 0.000 0.801 142 A HN 0.699 nan 8.150 nan 0.000 0.452 143 V N 0.412 120.276 119.914 -0.082 0.000 2.379 143 V HA -0.180 3.941 4.120 0.001 0.000 0.245 143 V C 2.051 178.138 176.094 -0.011 0.000 1.044 143 V CA 2.012 64.285 62.300 -0.045 0.000 1.036 143 V CB -0.708 31.074 31.823 -0.067 0.000 0.664 143 V HN 0.474 nan 8.190 nan 0.000 0.453 144 D N 0.027 120.421 120.400 -0.011 0.000 2.149 144 D HA -0.050 4.591 4.640 0.001 0.000 0.198 144 D C 1.179 177.529 176.300 0.082 0.000 0.990 144 D CA 1.480 55.495 54.000 0.024 0.000 0.839 144 D CB 0.054 40.862 40.800 0.014 0.000 0.948 144 D HN 0.454 nan 8.370 nan 0.000 0.460 145 S N -1.855 113.925 115.700 0.132 0.000 2.566 145 S HA 0.537 5.008 4.470 0.001 0.000 0.273 145 S C 0.286 174.999 174.600 0.188 0.000 1.157 145 S CA -0.198 58.119 58.200 0.196 0.000 0.938 145 S CB 1.770 65.167 63.200 0.329 0.000 1.087 145 S HN 0.017 nan 8.310 nan 0.000 0.474 146 A N 3.516 126.435 122.820 0.165 0.000 2.070 146 A HA 0.156 4.477 4.320 0.001 0.000 0.220 146 A C 1.964 179.665 177.584 0.196 0.000 1.159 146 A CA 1.783 53.911 52.037 0.151 0.000 0.656 146 A CB -1.103 17.976 19.000 0.131 0.000 0.800 146 A HN 1.182 nan 8.150 nan 0.000 0.453 147 G N -1.483 107.481 108.800 0.273 0.000 2.471 147 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 147 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 147 G C 1.312 176.089 174.900 -0.203 0.000 1.125 147 G CA 1.175 46.470 45.100 0.324 0.000 0.775 147 G HN 0.792 nan 8.290 nan 0.000 0.548 148 H N -0.181 118.647 119.070 -0.403 0.000 2.270 148 H HA -0.062 4.494 4.556 0.001 0.000 0.299 148 H C 2.612 177.689 175.328 -0.417 0.000 1.077 148 H CA 1.886 57.448 56.048 -0.811 0.000 1.294 148 H CB 0.067 29.667 29.762 -0.270 0.000 1.371 148 H HN 0.111 nan 8.280 nan 0.000 0.491 149 V N 0.746 120.711 119.914 0.085 0.000 2.427 149 V HA -0.193 3.927 4.120 0.001 0.000 0.248 149 V C 2.237 178.385 176.094 0.089 0.000 1.051 149 V CA 1.914 64.273 62.300 0.097 0.000 1.048 149 V CB -0.377 31.500 31.823 0.091 0.000 0.666 149 V HN 0.383 nan 8.190 nan 0.000 0.456 150 K N -0.566 119.916 120.400 0.137 0.000 2.026 150 K HA -0.182 4.139 4.320 0.001 0.000 0.208 150 K C 2.089 178.874 176.600 0.309 0.000 1.048 150 K CA 1.918 58.379 56.287 0.290 0.000 0.929 150 K CB -0.338 32.442 32.500 0.468 0.000 0.713 150 K HN 0.437 nan 8.250 nan 0.000 0.439 151 F N 2.421 122.251 119.950 -0.200 0.000 2.146 151 F HA -0.149 4.379 4.527 0.001 0.000 0.298 151 F C 1.826 177.583 175.800 -0.072 0.000 1.096 151 F CA 1.515 59.217 58.000 -0.497 0.000 1.275 151 F CB 0.036 38.434 39.000 -1.003 0.000 1.008 151 F HN 0.027 nan 8.300 nan 0.000 0.480 152 E N -0.712 119.422 120.200 -0.109 0.000 2.150 152 E HA -0.156 4.194 4.350 0.001 0.000 0.193 152 E C 2.080 178.695 176.600 0.024 0.000 0.985 152 E CA 1.609 57.979 56.400 -0.050 0.000 0.814 152 E CB -0.263 29.433 29.700 -0.007 0.000 0.752 152 E HN 0.373 nan 8.360 nan 0.000 0.466 153 T N 0.978 115.576 114.554 0.074 0.000 2.777 153 T HA -0.151 4.199 4.350 0.001 0.000 0.266 153 T C 1.467 176.239 174.700 0.119 0.000 1.040 153 T CA 0.931 63.093 62.100 0.103 0.000 1.141 153 T CB -0.383 68.564 68.868 0.132 0.000 0.868 153 T HN 0.189 nan 8.240 nan 0.000 0.444 154 F N 2.412 122.372 119.950 0.017 0.000 2.065 154 F HA -0.179 4.349 4.527 0.001 0.000 0.298 154 F C 2.447 178.227 175.800 -0.034 0.000 1.112 154 F CA 1.479 59.505 58.000 0.043 0.000 1.212 154 F CB -0.655 38.443 39.000 0.164 0.000 0.975 154 F HN 0.148 nan 8.300 nan 0.000 0.476 155 A N -0.192 122.595 122.820 -0.055 0.000 1.877 155 A HA -0.236 4.085 4.320 0.001 0.000 0.216 155 A C 2.048 179.572 177.584 -0.099 0.000 1.186 155 A CA 1.818 53.782 52.037 -0.120 0.000 0.620 155 A CB -1.072 17.854 19.000 -0.122 0.000 0.822 155 A HN 0.536 nan 8.150 nan 0.000 0.443 156 E N 0.522 120.689 120.200 -0.055 0.000 2.085 156 E HA -0.223 4.128 4.350 0.001 0.000 0.194 156 E C 1.793 178.347 176.600 -0.076 0.000 0.994 156 E CA 2.042 58.414 56.400 -0.048 0.000 0.801 156 E CB -0.364 29.340 29.700 0.006 0.000 0.743 156 E HN 0.723 nan 8.360 nan 0.000 0.453 157 E N -0.459 119.687 120.200 -0.092 0.000 2.150 157 E HA -0.112 4.239 4.350 0.001 0.000 0.193 157 E C 1.676 178.171 176.600 -0.175 0.000 0.985 157 E CA 0.982 57.314 56.400 -0.114 0.000 0.814 157 E CB -0.014 29.622 29.700 -0.106 0.000 0.752 157 E HN 0.172 nan 8.360 nan 0.000 0.466 158 R N 0.630 120.986 120.500 -0.239 0.000 2.468 158 R HA 0.077 4.418 4.340 0.001 0.000 0.280 158 R C 1.741 177.857 176.300 -0.307 0.000 0.963 158 R CA -0.038 55.864 56.100 -0.330 0.000 1.083 158 R CB 0.248 30.268 30.300 -0.467 0.000 1.200 158 R HN 0.091 nan 8.270 nan 0.000 0.541 159 K N 0.960 121.267 120.400 -0.155 0.000 2.103 159 K HA -0.160 4.161 4.320 0.001 0.000 0.207 159 K C 0.984 177.495 176.600 -0.149 0.000 1.048 159 K CA 1.282 57.508 56.287 -0.102 0.000 0.930 159 K CB 0.035 32.456 32.500 -0.133 0.000 0.716 159 K HN 0.013 nan 8.250 nan 0.000 0.444 160 E N 1.771 121.864 120.200 -0.178 0.000 2.085 160 E HA -0.235 4.115 4.350 0.001 0.000 0.194 160 E C 2.104 178.581 176.600 -0.205 0.000 0.994 160 E CA 1.933 58.236 56.400 -0.162 0.000 0.801 160 E CB -0.253 29.363 29.700 -0.141 0.000 0.743 160 E HN 0.801 nan 8.360 nan 0.000 0.453 161 Q N -0.662 118.927 119.800 -0.350 0.000 2.444 161 Q HA -0.052 4.288 4.340 0.001 0.000 0.206 161 Q C 0.569 176.325 176.000 -0.407 0.000 0.948 161 Q CA 0.627 56.191 55.803 -0.398 0.000 0.946 161 Q CB -0.068 28.376 28.738 -0.491 0.000 1.027 161 Q HN 0.268 nan 8.270 nan 0.000 0.513 162 Y N 1.118 121.343 120.300 -0.124 0.000 2.507 162 Y HA 0.342 4.893 4.550 0.001 0.000 0.254 162 Y C 0.042 175.860 175.900 -0.136 0.000 1.171 162 Y CA -0.905 57.115 58.100 -0.133 0.000 1.238 162 Y CB 0.465 38.818 38.460 -0.178 0.000 1.148 162 Y HN -0.053 nan 8.280 nan 0.000 0.525 163 K N 1.954 122.346 120.400 -0.014 0.000 2.355 163 K HA 0.349 4.670 4.320 0.001 0.000 0.270 163 K C -0.077 176.510 176.600 -0.022 0.000 1.003 163 K CA 0.009 56.274 56.287 -0.036 0.000 0.957 163 K CB 0.766 33.235 32.500 -0.051 0.000 0.939 163 K HN 0.223 nan 8.250 nan 0.000 0.482 164 I N -1.548 119.007 120.570 -0.024 0.000 3.002 164 I HA 0.347 4.517 4.170 0.001 0.000 0.310 164 I C -0.083 176.030 176.117 -0.007 0.000 1.087 164 I CA -0.937 60.354 61.300 -0.015 0.000 1.017 164 I CB 2.000 39.989 38.000 -0.019 0.000 1.226 164 I HN 0.408 nan 8.210 nan 0.000 0.443 165 N N 0.718 119.419 118.700 0.001 0.000 2.194 165 N HA 0.151 4.891 4.740 0.001 0.000 0.231 165 N C -0.434 175.092 175.510 0.026 0.000 1.247 165 N CA 0.170 53.227 53.050 0.012 0.000 0.884 165 N CB 1.533 40.023 38.487 0.006 0.000 1.146 165 N HN 0.791 nan 8.380 nan 0.000 0.516 166 T N -1.196 113.373 114.554 0.025 0.000 2.885 166 T HA 0.493 4.844 4.350 0.001 0.000 0.322 166 T C -0.135 174.579 174.700 0.023 0.000 1.387 166 T CA -0.262 61.865 62.100 0.045 0.000 1.041 166 T CB 1.661 70.550 68.868 0.034 0.000 1.287 166 T HN -0.028 nan 8.240 nan 0.000 0.491 167 A N 1.171 124.022 122.820 0.051 0.000 2.119 167 A HA 0.519 4.840 4.320 0.001 0.000 0.216 167 A C 1.735 179.232 177.584 -0.145 0.000 1.152 167 A CA 1.383 53.351 52.037 -0.116 0.000 0.708 167 A CB -0.825 18.041 19.000 -0.224 0.000 0.805 167 A HN 2.080 nan 8.150 nan 0.000 0.460 168 G N -3.044 105.740 108.800 -0.027 0.000 2.211 168 G HA2 -0.163 3.798 3.960 0.001 0.000 0.201 168 G HA3 -0.163 3.798 3.960 0.001 0.000 0.201 168 G C -0.012 174.901 174.900 0.022 0.000 0.997 168 G CA -0.062 45.024 45.100 -0.023 0.000 0.652 168 G HN 0.827 nan 8.290 nan 0.000 0.500 169 C N 0.289 119.640 119.300 0.084 0.000 3.288 169 C HA 0.718 5.179 4.460 0.001 0.000 0.318 169 C C -0.084 175.034 174.990 0.214 0.000 1.356 169 C CA -1.312 57.785 59.018 0.130 0.000 1.359 169 C CB 2.011 29.833 27.740 0.137 0.000 1.688 169 C HN 0.362 nan 8.230 nan 0.000 0.467 170 K N 0.784 121.264 120.400 0.134 0.000 2.102 170 K HA 0.289 4.609 4.320 0.001 0.000 0.244 170 K C 1.213 177.833 176.600 0.034 0.000 1.021 170 K CA 0.075 56.391 56.287 0.049 0.000 0.913 170 K CB 0.305 32.809 32.500 0.005 0.000 1.062 170 K HN 0.932 nan 8.250 nan 0.000 0.485 171 T N -2.231 112.164 114.554 -0.264 0.000 3.085 171 T HA -0.096 4.255 4.350 0.001 0.000 0.263 171 T C 0.964 175.591 174.700 -0.122 0.000 1.127 171 T CA 0.623 62.414 62.100 -0.514 0.000 1.103 171 T CB -0.259 68.043 68.868 -0.943 0.000 0.921 171 T HN 0.509 nan 8.240 nan 0.000 0.510 172 N N 1.044 119.727 118.700 -0.028 0.000 2.449 172 N HA 0.068 4.809 4.740 0.001 0.000 0.191 172 N C 0.184 175.727 175.510 0.054 0.000 1.161 172 N CA -0.115 52.951 53.050 0.026 0.000 0.863 172 N CB -0.090 38.410 38.487 0.022 0.000 0.980 172 N HN 0.594 nan 8.380 nan 0.000 0.458 173 E N -0.832 119.424 120.200 0.094 0.000 2.285 173 E HA 0.588 4.938 4.350 0.001 0.000 0.254 173 E C 0.677 177.355 176.600 0.131 0.000 1.011 173 E CA -0.624 55.841 56.400 0.109 0.000 0.873 173 E CB 1.010 30.782 29.700 0.120 0.000 1.229 173 E HN 0.035 nan 8.360 nan 0.000 0.422 174 A N 0.865 123.752 122.820 0.112 0.000 1.869 174 A HA -0.261 4.060 4.320 0.001 0.000 0.218 174 A C 1.929 179.583 177.584 0.116 0.000 1.203 174 A CA 1.937 54.033 52.037 0.099 0.000 0.638 174 A CB -0.830 18.223 19.000 0.088 0.000 0.831 174 A HN 0.700 nan 8.150 nan 0.000 0.450 175 F N -0.615 119.325 119.950 -0.017 0.000 2.063 175 F HA -0.259 4.268 4.527 0.001 0.000 0.298 175 F C 2.128 177.869 175.800 -0.099 0.000 1.109 175 F CA 2.104 60.047 58.000 -0.095 0.000 1.212 175 F CB -0.613 38.240 39.000 -0.245 0.000 0.973 175 F HN 0.319 nan 8.300 nan 0.000 0.480 176 Y N 0.296 120.519 120.300 -0.127 0.000 2.286 176 Y HA -0.090 4.461 4.550 0.001 0.000 0.293 176 Y C 2.902 178.713 175.900 -0.148 0.000 1.124 176 Y CA 1.669 59.586 58.100 -0.305 0.000 1.178 176 Y CB -1.259 36.932 38.460 -0.447 0.000 1.010 176 Y HN 0.205 nan 8.280 nan 0.000 0.536 177 T N -2.615 111.978 114.554 0.064 0.000 2.821 177 T HA -0.165 4.186 4.350 0.001 0.000 0.267 177 T C 1.445 176.112 174.700 -0.056 0.000 1.046 177 T CA 1.546 63.655 62.100 0.015 0.000 1.139 177 T CB -0.415 68.466 68.868 0.021 0.000 0.871 177 T HN 0.141 nan 8.240 nan 0.000 0.454 178 D N 1.531 121.898 120.400 -0.055 0.000 2.149 178 D HA -0.021 4.620 4.640 0.001 0.000 0.198 178 D C 2.040 178.254 176.300 -0.144 0.000 0.990 178 D CA 0.855 54.820 54.000 -0.057 0.000 0.839 178 D CB -0.394 40.406 40.800 0.000 0.000 0.948 178 D HN 0.461 nan 8.370 nan 0.000 0.460 179 I N 0.474 120.895 120.570 -0.248 0.000 2.335 179 I HA -0.230 3.940 4.170 0.001 0.000 0.251 179 I C 2.055 177.704 176.117 -0.781 0.000 1.129 179 I CA 0.796 61.757 61.300 -0.565 0.000 1.402 179 I CB -0.091 37.612 38.000 -0.495 0.000 1.069 179 I HN 0.009 nan 8.210 nan 0.000 0.424 180 L N -0.113 120.840 121.223 -0.451 0.000 2.509 180 L HA -0.025 4.316 4.340 0.001 0.000 0.222 180 L C 2.247 178.932 176.870 -0.307 0.000 1.123 180 L CA 0.380 54.960 54.840 -0.434 0.000 0.856 180 L CB -0.423 41.396 42.059 -0.400 0.000 0.985 180 L HN 0.154 nan 8.230 nan 0.000 0.456 181 K N 0.352 120.609 120.400 -0.239 0.000 2.057 181 K HA -0.125 4.195 4.320 0.001 0.000 0.207 181 K C 0.941 177.474 176.600 -0.112 0.000 1.049 181 K CA 0.844 57.050 56.287 -0.134 0.000 0.931 181 K CB -0.083 32.372 32.500 -0.075 0.000 0.714 181 K HN 0.103 nan 8.250 nan 0.000 0.440 182 N N 0.747 119.369 118.700 -0.131 0.000 2.439 182 N HA 0.050 4.791 4.740 0.001 0.000 0.249 182 N C 0.360 175.835 175.510 -0.059 0.000 1.003 182 N CA 0.151 53.172 53.050 -0.049 0.000 0.942 182 N CB 1.483 39.998 38.487 0.047 0.000 1.115 182 N HN 0.045 nan 8.380 nan 0.000 0.505 183 K N 2.176 122.559 120.400 -0.028 0.000 2.362 183 K HA -0.097 4.223 4.320 0.001 0.000 0.200 183 K C 0.530 177.159 176.600 0.048 0.000 1.046 183 K CA 1.186 57.466 56.287 -0.012 0.000 0.952 183 K CB -0.361 32.134 32.500 -0.009 0.000 0.753 183 K HN 0.674 nan 8.250 nan 0.000 0.466 184 D N -0.293 120.150 120.400 0.071 0.000 2.470 184 D HA 0.106 4.747 4.640 0.001 0.000 0.226 184 D C 0.624 177.036 176.300 0.186 0.000 1.196 184 D CA -1.018 53.051 54.000 0.116 0.000 0.979 184 D CB -0.555 40.298 40.800 0.088 0.000 1.059 184 D HN 0.283 nan 8.370 nan 0.000 0.515 185 F N 4.490 124.498 119.950 0.096 0.000 2.091 185 F HA -0.278 4.250 4.527 0.001 0.000 0.299 185 F C 1.605 177.550 175.800 0.241 0.000 1.103 185 F CA 1.497 59.611 58.000 0.190 0.000 1.228 185 F CB -0.038 39.043 39.000 0.135 0.000 0.984 185 F HN 0.271 nan 8.300 nan 0.000 0.477 186 N N 0.813 119.685 118.700 0.288 0.000 2.104 186 N HA -0.178 4.563 4.740 0.001 0.000 0.190 186 N C 2.000 177.503 175.510 -0.013 0.000 1.024 186 N CA 1.675 54.800 53.050 0.124 0.000 0.853 186 N CB -0.938 37.631 38.487 0.137 0.000 1.008 186 N HN 0.461 nan 8.380 nan 0.000 0.424 187 A N -0.220 122.623 122.820 0.039 0.000 1.898 187 A HA -0.129 4.191 4.320 0.001 0.000 0.216 187 A C 2.181 179.766 177.584 0.002 0.000 1.181 187 A CA 1.246 53.297 52.037 0.024 0.000 0.620 187 A CB -1.091 17.942 19.000 0.055 0.000 0.819 187 A HN 0.553 nan 8.150 nan 0.000 0.442 188 W N 0.727 121.937 121.300 -0.151 0.000 2.355 188 W HA -0.153 4.507 4.660 0.001 0.000 0.309 188 W C 2.547 178.928 176.519 -0.230 0.000 1.206 188 W CA 1.888 59.117 57.345 -0.194 0.000 1.284 188 W CB -0.505 28.797 29.460 -0.264 0.000 1.145 188 W HN 0.254 nan 8.180 nan 0.000 0.502 189 S N 0.408 115.707 115.700 -0.669 0.000 2.368 189 S HA -0.266 4.205 4.470 0.001 0.000 0.225 189 S C 2.092 176.423 174.600 -0.449 0.000 1.030 189 S CA 1.870 59.540 58.200 -0.883 0.000 0.999 189 S CB -0.686 62.133 63.200 -0.634 0.000 0.844 189 S HN 0.388 nan 8.310 nan 0.000 0.459 190 K N 0.256 120.489 120.400 -0.278 0.000 2.032 190 K HA -0.120 4.201 4.320 0.001 0.000 0.209 190 K C 1.905 178.476 176.600 -0.048 0.000 1.048 190 K CA 1.656 57.852 56.287 -0.151 0.000 0.927 190 K CB -0.128 32.328 32.500 -0.073 0.000 0.712 190 K HN 0.301 nan 8.250 nan 0.000 0.441 191 E N -0.386 119.753 120.200 -0.101 0.000 2.158 191 E HA -0.160 4.191 4.350 0.001 0.000 0.191 191 E C 1.756 178.310 176.600 -0.077 0.000 0.982 191 E CA 0.743 57.119 56.400 -0.039 0.000 0.823 191 E CB -0.402 29.277 29.700 -0.035 0.000 0.766 191 E HN 0.421 nan 8.360 nan 0.000 0.468 192 Y N 1.766 121.796 120.300 -0.449 0.000 2.145 192 Y HA -0.188 4.362 4.550 0.001 0.000 0.286 192 Y C 2.317 178.171 175.900 -0.077 0.000 1.145 192 Y CA 1.834 59.650 58.100 -0.472 0.000 1.148 192 Y CB -0.366 37.342 38.460 -1.253 0.000 0.981 192 Y HN 0.015 nan 8.280 nan 0.000 0.507 193 A N 0.579 123.450 122.820 0.085 0.000 1.933 193 A HA -0.206 4.115 4.320 0.001 0.000 0.218 193 A C 2.381 180.226 177.584 0.435 0.000 1.175 193 A CA 1.729 53.986 52.037 0.367 0.000 0.628 193 A CB -0.831 18.332 19.000 0.273 0.000 0.814 193 A HN 0.548 nan 8.150 nan 0.000 0.444 194 R N -0.606 120.116 120.500 0.371 0.000 2.091 194 R HA -0.137 4.204 4.340 0.001 0.000 0.238 194 R C 2.286 178.651 176.300 0.108 0.000 1.136 194 R CA 1.532 57.839 56.100 0.346 0.000 0.959 194 R CB -0.676 29.777 30.300 0.254 0.000 0.856 194 R HN 0.495 nan 8.270 nan 0.000 0.437 195 G N 0.227 109.014 108.800 -0.022 0.000 2.459 195 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 195 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 195 G C 1.152 175.938 174.900 -0.190 0.000 1.183 195 G CA 0.802 45.789 45.100 -0.189 0.000 0.776 195 G HN 0.268 nan 8.290 nan 0.000 0.552 196 F N 1.803 121.750 119.950 -0.006 0.000 2.134 196 F HA 0.060 4.587 4.527 0.001 0.000 0.299 196 F C 3.068 178.877 175.800 0.015 0.000 1.097 196 F CA 0.916 58.929 58.000 0.021 0.000 1.264 196 F CB -0.579 38.496 39.000 0.124 0.000 1.001 196 F HN 0.248 nan 8.300 nan 0.000 0.479 197 A N 0.008 122.977 122.820 0.248 0.000 1.902 197 A HA -0.199 4.121 4.320 0.001 0.000 0.217 197 A C 2.254 179.850 177.584 0.020 0.000 1.181 197 A CA 1.629 53.747 52.037 0.134 0.000 0.623 197 A CB -0.605 18.526 19.000 0.218 0.000 0.818 197 A HN 0.322 nan 8.150 nan 0.000 0.443 198 K N -0.941 119.454 120.400 -0.008 0.000 2.097 198 K HA -0.097 4.224 4.320 0.001 0.000 0.206 198 K C 2.105 178.697 176.600 -0.014 0.000 1.049 198 K CA 1.678 57.941 56.287 -0.040 0.000 0.933 198 K CB -0.405 32.061 32.500 -0.057 0.000 0.717 198 K HN 0.472 nan 8.250 nan 0.000 0.442 199 T N 0.401 114.950 114.554 -0.008 0.000 2.708 199 T HA -0.128 4.222 4.350 0.001 0.000 0.266 199 T C 1.935 176.640 174.700 0.008 0.000 1.037 199 T CA 1.591 63.691 62.100 0.001 0.000 1.146 199 T CB -0.543 68.326 68.868 0.002 0.000 0.865 199 T HN 0.484 nan 8.240 nan 0.000 0.435 200 G N 1.315 110.121 108.800 0.009 0.000 2.440 200 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 200 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 200 G C 1.499 176.371 174.900 -0.048 0.000 1.154 200 G CA 1.173 46.254 45.100 -0.031 0.000 0.767 200 G HN 0.480 nan 8.290 nan 0.000 0.552 201 K N 0.384 120.770 120.400 -0.023 0.000 2.057 201 K HA -0.078 4.242 4.320 0.001 0.000 0.206 201 K C 2.678 179.359 176.600 0.135 0.000 1.050 201 K CA 1.564 57.858 56.287 0.011 0.000 0.935 201 K CB -0.368 32.139 32.500 0.013 0.000 0.715 201 K HN 0.261 nan 8.250 nan 0.000 0.439 202 S N 0.586 116.351 115.700 0.108 0.000 2.370 202 S HA -0.123 4.348 4.470 0.001 0.000 0.226 202 S C 1.940 176.614 174.600 0.124 0.000 1.033 202 S CA 1.139 59.422 58.200 0.139 0.000 1.011 202 S CB -0.244 63.000 63.200 0.073 0.000 0.852 202 S HN 0.321 nan 8.310 nan 0.000 0.457 203 I N 0.802 121.403 120.570 0.052 0.000 2.394 203 I HA -0.105 4.066 4.170 0.001 0.000 0.251 203 I C 2.135 178.191 176.117 -0.102 0.000 1.136 203 I CA 1.211 62.518 61.300 0.012 0.000 1.425 203 I CB -1.418 36.548 38.000 -0.057 0.000 1.079 203 I HN 0.477 nan 8.210 nan 0.000 0.425 204 Y N 1.569 121.689 120.300 -0.299 0.000 2.081 204 Y HA -0.333 4.218 4.550 0.001 0.000 0.280 204 Y C 2.540 178.191 175.900 -0.415 0.000 1.163 204 Y CA 2.027 59.797 58.100 -0.550 0.000 1.135 204 Y CB -0.810 37.176 38.460 -0.789 0.000 0.970 204 Y HN 0.097 nan 8.280 nan 0.000 0.498 205 Y N -0.222 120.007 120.300 -0.119 0.000 2.373 205 Y HA -0.127 4.424 4.550 0.001 0.000 0.293 205 Y C 2.906 178.769 175.900 -0.062 0.000 1.129 205 Y CA 1.357 59.393 58.100 -0.108 0.000 1.226 205 Y CB -0.573 37.909 38.460 0.037 0.000 1.000 205 Y HN 0.319 nan 8.280 nan 0.000 0.549 206 S N -2.112 113.582 115.700 -0.010 0.000 2.470 206 S HA -0.008 4.463 4.470 0.001 0.000 0.222 206 S C 0.986 175.019 174.600 -0.945 0.000 1.024 206 S CA 1.147 59.218 58.200 -0.215 0.000 0.931 206 S CB -0.132 63.088 63.200 0.033 0.000 0.791 206 S HN 0.523 nan 8.310 nan 0.000 0.513 207 H N -0.546 118.117 119.070 -0.678 0.000 3.412 207 H HA 0.555 5.112 4.556 0.001 0.000 0.233 207 H C 1.818 176.967 175.328 -0.299 0.000 0.953 207 H CA 0.371 56.053 56.048 -0.610 0.000 1.049 207 H CB 0.217 29.901 29.762 -0.129 0.000 1.406 207 H HN 0.415 nan 8.280 nan 0.000 0.557 208 A N 0.851 123.489 122.820 -0.304 0.000 2.169 208 A HA 0.186 4.507 4.320 0.001 0.000 0.210 208 A C 1.240 178.527 177.584 -0.495 0.000 1.168 208 A CA 0.456 52.115 52.037 -0.630 0.000 0.813 208 A CB -0.140 18.231 19.000 -1.048 0.000 0.861 208 A HN 0.344 nan 8.150 nan 0.000 0.481 209 S N -0.826 114.578 115.700 -0.493 0.000 2.617 209 S HA 0.221 4.691 4.470 0.001 0.000 0.255 209 S C 1.055 175.781 174.600 0.209 0.000 1.318 209 S CA -0.154 57.758 58.200 -0.481 0.000 0.978 209 S CB 0.125 62.749 63.200 -0.961 0.000 0.961 209 S HN 0.177 nan 8.310 nan 0.000 0.582 210 M N 0.901 120.621 119.600 0.199 0.000 2.630 210 M HA 0.018 4.499 4.480 0.001 0.000 0.254 210 M C 1.919 178.229 176.300 0.017 0.000 1.092 210 M CA 0.656 56.097 55.300 0.236 0.000 1.087 210 M CB -1.656 31.062 32.600 0.197 0.000 1.453 210 M HN 0.747 nan 8.290 nan 0.000 0.509 211 S N -0.839 114.772 115.700 -0.149 0.000 2.481 211 S HA -0.008 4.463 4.470 0.001 0.000 0.231 211 S C 0.756 175.113 174.600 -0.405 0.000 0.996 211 S CA 0.492 58.488 58.200 -0.339 0.000 0.942 211 S CB -0.097 62.786 63.200 -0.529 0.000 0.768 211 S HN 0.463 nan 8.310 nan 0.000 0.520 212 H N 0.876 119.942 119.070 -0.007 0.000 2.570 212 H HA 0.482 5.039 4.556 0.001 0.000 0.342 212 H C 0.585 175.823 175.328 -0.150 0.000 1.245 212 H CA -0.457 55.576 56.048 -0.025 0.000 1.318 212 H CB 0.924 30.730 29.762 0.073 0.000 1.694 212 H HN 0.253 nan 8.280 nan 0.000 0.592 213 S N -1.307 114.414 115.700 0.036 0.000 2.707 213 S HA 0.193 4.664 4.470 0.001 0.000 0.276 213 S C 1.575 176.056 174.600 -0.197 0.000 1.179 213 S CA -0.219 57.918 58.200 -0.105 0.000 0.992 213 S CB -0.079 63.114 63.200 -0.011 0.000 1.030 213 S HN 0.803 nan 8.310 nan 0.000 0.554 214 W N 0.237 121.426 121.300 -0.184 0.000 2.358 214 W HA -0.040 4.620 4.660 0.001 0.000 0.303 214 W C 1.835 178.422 176.519 0.114 0.000 1.208 214 W CA 1.532 58.814 57.345 -0.105 0.000 1.274 214 W CB -1.697 27.758 29.460 -0.008 0.000 1.138 214 W HN 0.902 nan 8.180 nan 0.000 0.515 215 D N 0.073 120.549 120.400 0.127 0.000 2.123 215 D HA -0.168 4.473 4.640 0.001 0.000 0.196 215 D C 1.555 178.021 176.300 0.277 0.000 0.992 215 D CA 1.949 56.066 54.000 0.195 0.000 0.833 215 D CB -0.939 39.941 40.800 0.133 0.000 0.954 215 D HN 0.331 nan 8.370 nan 0.000 0.455 216 D N -0.475 120.087 120.400 0.270 0.000 2.117 216 D HA -0.144 4.496 4.640 0.001 0.000 0.197 216 D C 2.015 178.620 176.300 0.509 0.000 0.987 216 D CA 0.597 54.842 54.000 0.408 0.000 0.829 216 D CB -0.368 40.605 40.800 0.288 0.000 0.961 216 D HN 0.327 nan 8.370 nan 0.000 0.460 217 W N 1.482 122.843 121.300 0.101 0.000 2.388 217 W HA -0.085 4.576 4.660 0.001 0.000 0.294 217 W C 2.168 178.835 176.519 0.246 0.000 1.212 217 W CA 0.501 57.872 57.345 0.044 0.000 1.271 217 W CB -0.978 28.185 29.460 -0.496 0.000 1.126 217 W HN 0.038 nan 8.180 nan 0.000 0.535 218 D N -1.273 119.476 120.400 0.583 0.000 2.104 218 D HA -0.286 4.355 4.640 0.001 0.000 0.194 218 D C 2.046 178.590 176.300 0.407 0.000 0.994 218 D CA 1.599 55.999 54.000 0.668 0.000 0.830 218 D CB -0.690 40.446 40.800 0.560 0.000 0.959 218 D HN 0.163 nan 8.370 nan 0.000 0.452 219 Y N 0.729 121.152 120.300 0.205 0.000 2.181 219 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 219 Y C 2.188 178.062 175.900 -0.043 0.000 1.146 219 Y CA 1.958 60.077 58.100 0.032 0.000 1.164 219 Y CB -0.677 37.734 38.460 -0.082 0.000 0.982 219 Y HN 0.040 nan 8.280 nan 0.000 0.515 220 A N 0.583 123.431 122.820 0.047 0.000 1.883 220 A HA -0.180 4.141 4.320 0.001 0.000 0.217 220 A C 2.437 180.051 177.584 0.050 0.000 1.186 220 A CA 2.233 54.255 52.037 -0.024 0.000 0.624 220 A CB -1.564 17.458 19.000 0.037 0.000 0.822 220 A HN 0.612 nan 8.150 nan 0.000 0.444 221 A N -0.433 122.479 122.820 0.153 0.000 1.930 221 A HA -0.135 4.186 4.320 0.001 0.000 0.217 221 A C 2.127 179.316 177.584 -0.659 0.000 1.175 221 A CA 1.961 53.909 52.037 -0.149 0.000 0.627 221 A CB -0.445 18.358 19.000 -0.328 0.000 0.815 221 A HN 0.589 nan 8.150 nan 0.000 0.443 222 K N -0.210 119.775 120.400 -0.692 0.000 2.009 222 K HA -0.118 4.202 4.320 0.001 0.000 0.210 222 K C 1.812 178.206 176.600 -0.343 0.000 1.049 222 K CA 1.887 57.870 56.287 -0.507 0.000 0.929 222 K CB -0.299 32.107 32.500 -0.157 0.000 0.714 222 K HN 0.216 nan 8.250 nan 0.000 0.440 223 V N 1.236 120.905 119.914 -0.410 0.000 2.307 223 V HA -0.226 3.895 4.120 0.001 0.000 0.245 223 V C 2.540 178.533 176.094 -0.170 0.000 1.045 223 V CA 2.285 64.383 62.300 -0.338 0.000 1.024 223 V CB -0.716 30.789 31.823 -0.530 0.000 0.651 223 V HN 0.685 nan 8.190 nan 0.000 0.449 224 T N -1.656 112.834 114.554 -0.106 0.000 2.904 224 T HA -0.063 4.288 4.350 0.001 0.000 0.267 224 T C 1.887 176.598 174.700 0.019 0.000 1.059 224 T CA 1.165 63.301 62.100 0.059 0.000 1.137 224 T CB -0.382 68.623 68.868 0.230 0.000 0.879 224 T HN 0.336 nan 8.240 nan 0.000 0.467 225 L N 0.798 121.906 121.223 -0.190 0.000 2.109 225 L HA 0.110 4.450 4.340 0.001 0.000 0.207 225 L C 3.307 180.037 176.870 -0.234 0.000 1.086 225 L CA 1.036 55.635 54.840 -0.402 0.000 0.760 225 L CB -0.707 41.029 42.059 -0.539 0.000 0.910 225 L HN 0.380 nan 8.230 nan 0.000 0.437 226 A N 0.350 123.076 122.820 -0.158 0.000 1.877 226 A HA -0.218 4.102 4.320 0.001 0.000 0.216 226 A C 2.023 179.569 177.584 -0.063 0.000 1.186 226 A CA 1.970 53.950 52.037 -0.095 0.000 0.620 226 A CB -0.553 18.399 19.000 -0.080 0.000 0.822 226 A HN 0.404 nan 8.150 nan 0.000 0.443 227 N N 0.349 119.031 118.700 -0.030 0.000 2.120 227 N HA -0.088 4.652 4.740 0.001 0.000 0.188 227 N C 1.963 177.409 175.510 -0.107 0.000 1.024 227 N CA 1.559 54.636 53.050 0.044 0.000 0.852 227 N CB -0.525 38.085 38.487 0.206 0.000 1.003 227 N HN 0.434 nan 8.380 nan 0.000 0.424 228 S N 1.170 116.809 115.700 -0.102 0.000 2.359 228 S HA -0.162 4.309 4.470 0.001 0.000 0.224 228 S C 1.909 176.525 174.600 0.028 0.000 1.035 228 S CA 1.127 59.271 58.200 -0.093 0.000 1.018 228 S CB -0.262 62.835 63.200 -0.172 0.000 0.876 228 S HN 0.438 nan 8.310 nan 0.000 0.448 229 Q N 0.768 120.539 119.800 -0.049 0.000 2.020 229 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 229 Q C 2.308 178.340 176.000 0.053 0.000 0.982 229 Q CA 1.389 57.190 55.803 -0.002 0.000 0.838 229 Q CB -0.206 28.506 28.738 -0.043 0.000 0.899 229 Q HN 0.457 nan 8.270 nan 0.000 0.423 230 K N 0.238 120.646 120.400 0.012 0.000 2.063 230 K HA -0.149 4.171 4.320 0.001 0.000 0.208 230 K C 2.055 178.738 176.600 0.139 0.000 1.048 230 K CA 1.510 57.812 56.287 0.024 0.000 0.928 230 K CB -0.395 32.043 32.500 -0.102 0.000 0.713 230 K HN 0.268 nan 8.250 nan 0.000 0.442 231 G N -0.270 108.494 108.800 -0.059 0.000 2.422 231 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 231 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 231 G C 1.384 176.273 174.900 -0.018 0.000 1.146 231 G CA 1.302 46.241 45.100 -0.267 0.000 0.769 231 G HN 0.354 nan 8.290 nan 0.000 0.547 232 T N 1.540 116.201 114.554 0.177 0.000 2.777 232 T HA 0.084 4.434 4.350 0.001 0.000 0.266 232 T C 2.847 177.700 174.700 0.256 0.000 1.040 232 T CA 1.318 63.560 62.100 0.235 0.000 1.141 232 T CB -0.354 68.659 68.868 0.242 0.000 0.868 232 T HN 0.357 nan 8.240 nan 0.000 0.444 233 A N 1.447 124.421 122.820 0.257 0.000 1.917 233 A HA 0.018 4.339 4.320 0.001 0.000 0.219 233 A C 2.588 180.429 177.584 0.428 0.000 1.182 233 A CA 2.017 54.248 52.037 0.322 0.000 0.633 233 A CB -1.379 17.823 19.000 0.336 0.000 0.819 233 A HN 0.519 nan 8.150 nan 0.000 0.448 234 G N -2.044 107.012 108.800 0.427 0.000 2.402 234 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 234 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 234 G C 1.469 176.498 174.900 0.216 0.000 1.162 234 G CA 1.136 46.424 45.100 0.314 0.000 0.777 234 G HN 0.503 nan 8.290 nan 0.000 0.539 235 Y N 0.684 121.113 120.300 0.215 0.000 2.181 235 Y HA 0.027 4.578 4.550 0.001 0.000 0.288 235 Y C 2.746 178.772 175.900 0.211 0.000 1.146 235 Y CA 0.742 58.968 58.100 0.210 0.000 1.164 235 Y CB -0.208 38.312 38.460 0.100 0.000 0.982 235 Y HN 0.128 nan 8.280 nan 0.000 0.515 236 I N -1.639 119.145 120.570 0.357 0.000 2.286 236 I HA -0.352 3.819 4.170 0.001 0.000 0.248 236 I C 2.155 178.455 176.117 0.305 0.000 1.115 236 I CA 1.425 62.892 61.300 0.278 0.000 1.392 236 I CB -0.485 37.645 38.000 0.217 0.000 1.065 236 I HN 0.175 nan 8.210 nan 0.000 0.418 237 Y N 1.940 122.353 120.300 0.187 0.000 2.145 237 Y HA -0.310 4.240 4.550 0.001 0.000 0.286 237 Y C 2.708 178.670 175.900 0.102 0.000 1.145 237 Y CA 1.837 60.024 58.100 0.145 0.000 1.148 237 Y CB -0.358 38.215 38.460 0.189 0.000 0.981 237 Y HN -0.022 nan 8.280 nan 0.000 0.507 238 R N 0.052 120.549 120.500 -0.005 0.000 2.091 238 R HA -0.213 4.128 4.340 0.001 0.000 0.238 238 R C 2.157 178.421 176.300 -0.060 0.000 1.136 238 R CA 2.003 57.984 56.100 -0.198 0.000 0.959 238 R CB -1.584 28.543 30.300 -0.289 0.000 0.856 238 R HN 0.427 nan 8.270 nan 0.000 0.437 239 F N 0.440 120.352 119.950 -0.064 0.000 2.095 239 F HA -0.136 4.392 4.527 0.001 0.000 0.298 239 F C 1.724 177.351 175.800 -0.288 0.000 1.104 239 F CA 1.734 59.642 58.000 -0.154 0.000 1.232 239 F CB -0.299 38.627 39.000 -0.122 0.000 0.987 239 F HN 0.044 nan 8.300 nan 0.000 0.475 240 L N -0.845 120.244 121.223 -0.224 0.000 2.056 240 L HA -0.249 4.091 4.340 0.001 0.000 0.207 240 L C 2.688 179.277 176.870 -0.470 0.000 1.078 240 L CA 1.295 55.893 54.840 -0.404 0.000 0.749 240 L CB -1.043 40.898 42.059 -0.197 0.000 0.901 240 L HN 0.221 nan 8.230 nan 0.000 0.433 241 H N -0.016 118.785 119.070 -0.449 0.000 2.321 241 H HA -0.174 4.382 4.556 0.001 0.000 0.300 241 H C 1.856 176.966 175.328 -0.364 0.000 1.087 241 H CA 1.862 57.659 56.048 -0.419 0.000 1.319 241 H CB 0.034 29.480 29.762 -0.526 0.000 1.379 241 H HN 0.358 nan 8.280 nan 0.000 0.501 242 D N 0.233 120.466 120.400 -0.278 0.000 2.117 242 D HA -0.129 4.511 4.640 0.001 0.000 0.197 242 D C 2.321 178.405 176.300 -0.360 0.000 0.987 242 D CA 1.411 55.239 54.000 -0.286 0.000 0.829 242 D CB -0.276 40.357 40.800 -0.279 0.000 0.961 242 D HN 0.363 nan 8.370 nan 0.000 0.460 243 V N -1.784 117.774 119.914 -0.594 0.000 2.871 243 V HA -0.000 4.120 4.120 0.001 0.000 0.256 243 V C 2.049 177.969 176.094 -0.290 0.000 1.082 243 V CA 1.168 63.138 62.300 -0.550 0.000 1.105 243 V CB -0.221 30.921 31.823 -1.136 0.000 0.713 243 V HN -0.073 nan 8.190 nan 0.000 0.473 244 S N 0.728 116.244 115.700 -0.306 0.000 2.428 244 S HA -0.021 4.450 4.470 0.001 0.000 0.230 244 S C 1.683 176.204 174.600 -0.131 0.000 1.014 244 S CA 1.612 59.698 58.200 -0.191 0.000 0.957 244 S CB -0.182 62.859 63.200 -0.265 0.000 0.784 244 S HN 0.828 nan 8.310 nan 0.000 0.499 245 E N -0.210 119.906 120.200 -0.140 0.000 2.526 245 E HA 0.277 4.628 4.350 0.001 0.000 0.208 245 E C 0.866 177.423 176.600 -0.071 0.000 0.997 245 E CA 0.148 56.494 56.400 -0.091 0.000 0.961 245 E CB 0.599 30.250 29.700 -0.082 0.000 1.030 245 E HN 0.402 nan 8.360 nan 0.000 0.483 246 G N 2.800 111.549 108.800 -0.085 0.000 2.273 246 G HA2 -0.256 3.705 3.960 0.001 0.000 0.280 246 G HA3 -0.256 3.705 3.960 0.001 0.000 0.280 246 G C -0.331 174.534 174.900 -0.059 0.000 1.047 246 G CA -0.081 44.982 45.100 -0.061 0.000 0.869 246 G HN 0.135 nan 8.290 nan 0.000 0.502 247 N N 1.097 119.747 118.700 -0.084 0.000 2.411 247 N HA 0.244 4.984 4.740 0.001 0.000 0.265 247 N C -0.300 175.180 175.510 -0.050 0.000 1.266 247 N CA 0.355 53.366 53.050 -0.066 0.000 0.889 247 N CB 0.949 39.386 38.487 -0.083 0.000 1.069 247 N HN 0.368 nan 8.380 nan 0.000 0.476 248 D N 2.654 123.040 120.400 -0.023 0.000 2.373 248 D HA 0.261 4.901 4.640 0.001 0.000 0.227 248 D C -1.805 174.501 176.300 0.011 0.000 1.091 248 D CA -1.869 52.127 54.000 -0.006 0.000 0.840 248 D CB 1.380 42.183 40.800 0.006 0.000 1.060 248 D HN 0.265 nan 8.370 nan 0.000 0.502 249 P HA 0.049 nan 4.420 nan 0.000 0.255 249 P C 0.846 178.183 177.300 0.063 0.000 1.248 249 P CA 0.188 63.328 63.100 0.067 0.000 0.807 249 P CB 0.263 32.044 31.700 0.136 0.000 1.150 250 S N -1.474 114.252 115.700 0.042 0.000 2.548 250 S HA 0.148 4.618 4.470 0.001 0.000 0.215 250 S C 1.092 175.713 174.600 0.036 0.000 0.976 250 S CA -0.006 58.218 58.200 0.039 0.000 0.908 250 S CB -1.310 61.907 63.200 0.030 0.000 0.781 250 S HN 0.060 nan 8.310 nan 0.000 0.519 251 V N 1.129 121.062 119.914 0.032 0.000 2.372 251 V HA 0.724 4.845 4.120 0.001 0.000 0.261 251 V C 0.609 176.720 176.094 0.029 0.000 1.055 251 V CA 0.052 62.369 62.300 0.028 0.000 0.930 251 V CB -0.117 31.719 31.823 0.021 0.000 1.031 251 V HN 0.589 nan 8.190 nan 0.000 0.479 252 G N 4.319 113.137 108.800 0.030 0.000 3.021 252 G HA2 0.534 4.495 3.960 0.001 0.000 0.243 252 G HA3 0.534 4.495 3.960 0.001 0.000 0.243 252 G C -0.759 174.160 174.900 0.032 0.000 3.652 252 G CA -0.132 44.987 45.100 0.032 0.000 0.499 252 G HN 1.043 nan 8.290 nan 0.000 0.342 253 K N 0.884 121.305 120.400 0.035 0.000 1.310 253 K HA -0.083 4.238 4.320 0.001 0.000 1.056 253 K C -0.643 175.983 176.600 0.043 0.000 0.650 253 K CA -0.596 55.715 56.287 0.039 0.000 0.795 253 K CB -0.679 31.845 32.500 0.039 0.000 3.527 253 K HN 0.593 nan 8.250 nan 0.000 0.099 254 N N 1.821 120.547 118.700 0.045 0.000 2.412 254 N HA 0.022 4.763 4.740 0.001 0.000 0.254 254 N C 0.061 175.604 175.510 0.054 0.000 1.232 254 N CA 0.015 53.095 53.050 0.051 0.000 0.880 254 N CB 0.699 39.217 38.487 0.052 0.000 1.076 254 N HN 0.212 nan 8.380 nan 0.000 0.458 255 V N 3.894 123.846 119.914 0.063 0.000 2.322 255 V HA 0.079 4.200 4.120 0.001 0.000 0.258 255 V C 1.409 177.552 176.094 0.082 0.000 1.074 255 V CA -0.091 62.250 62.300 0.068 0.000 0.909 255 V CB 0.244 32.113 31.823 0.077 0.000 1.090 255 V HN 0.584 nan 8.190 nan 0.000 0.486 256 K N 2.565 123.004 120.400 0.065 0.000 2.314 256 K HA 0.194 4.515 4.320 0.001 0.000 0.198 256 K C 0.325 176.967 176.600 0.070 0.000 1.045 256 K CA 0.629 56.959 56.287 0.071 0.000 0.988 256 K CB 0.516 33.041 32.500 0.042 0.000 0.783 256 K HN 0.654 nan 8.250 nan 0.000 0.484 257 E N 0.322 120.547 120.200 0.042 0.000 2.366 257 E HA 0.371 4.722 4.350 0.001 0.000 0.278 257 E C -1.378 175.222 176.600 0.001 0.000 0.923 257 E CA -0.509 55.896 56.400 0.008 0.000 0.761 257 E CB 2.411 32.083 29.700 -0.047 0.000 1.231 257 E HN -0.080 nan 8.360 nan 0.000 0.443 258 L N 1.606 122.821 121.223 -0.014 0.000 2.342 258 L HA 0.641 4.982 4.340 0.001 0.000 0.271 258 L C -0.891 175.936 176.870 -0.071 0.000 1.008 258 L CA -1.139 53.702 54.840 0.002 0.000 0.818 258 L CB 1.960 44.070 42.059 0.086 0.000 1.296 258 L HN 0.244 nan 8.230 nan 0.000 0.427 259 V N 1.690 121.537 119.914 -0.112 0.000 2.540 259 V HA 0.680 4.801 4.120 0.001 0.000 0.302 259 V C -0.057 175.943 176.094 -0.157 0.000 1.035 259 V CA -0.589 61.591 62.300 -0.200 0.000 0.873 259 V CB 1.700 33.395 31.823 -0.214 0.000 0.992 259 V HN 0.830 nan 8.190 nan 0.000 0.428 260 A N 4.227 126.953 122.820 -0.156 0.000 2.304 260 A HA 0.762 5.083 4.320 0.001 0.000 0.323 260 A C -1.391 176.206 177.584 0.022 0.000 1.195 260 A CA -0.436 51.562 52.037 -0.066 0.000 0.826 260 A CB 0.702 19.674 19.000 -0.048 0.000 1.184 260 A HN 0.858 nan 8.150 nan 0.000 0.496 261 Y N 3.225 123.459 120.300 -0.110 0.000 2.376 261 Y HA 0.607 5.158 4.550 0.001 0.000 0.326 261 Y C -0.937 174.957 175.900 -0.010 0.000 0.970 261 Y CA -1.007 57.023 58.100 -0.116 0.000 1.248 261 Y CB 0.830 39.172 38.460 -0.197 0.000 1.117 261 Y HN 0.537 nan 8.280 nan 0.000 0.476 262 I N 5.049 125.464 120.570 -0.257 0.000 2.362 262 I HA 0.328 4.499 4.170 0.001 0.000 0.289 262 I C -0.357 175.652 176.117 -0.179 0.000 0.994 262 I CA -0.591 60.667 61.300 -0.069 0.000 1.158 262 I CB 1.629 39.752 38.000 0.204 0.000 1.315 262 I HN 0.463 nan 8.210 nan 0.000 0.451 263 S N 4.079 119.712 115.700 -0.112 0.000 2.422 263 S HA 0.349 4.820 4.470 0.001 0.000 0.308 263 S C 0.034 174.635 174.600 0.001 0.000 1.097 263 S CA -0.551 57.600 58.200 -0.081 0.000 1.099 263 S CB 1.108 64.271 63.200 -0.062 0.000 0.976 263 S HN 0.527 nan 8.310 nan 0.000 0.471 264 T N 2.878 117.462 114.554 0.050 0.000 2.856 264 T HA 0.276 4.627 4.350 0.001 0.000 0.292 264 T C 0.664 175.334 174.700 -0.049 0.000 0.980 264 T CA -0.296 61.834 62.100 0.049 0.000 1.091 264 T CB 1.157 70.174 68.868 0.248 0.000 0.936 264 T HN 0.593 nan 8.240 nan 0.000 0.503 265 S N 1.776 117.376 115.700 -0.166 0.000 2.566 265 S HA 0.182 4.652 4.470 0.001 0.000 0.280 265 S C 1.570 176.119 174.600 -0.084 0.000 1.343 265 S CA -0.100 58.000 58.200 -0.166 0.000 1.036 265 S CB 0.245 63.263 63.200 -0.303 0.000 0.866 265 S HN 0.890 nan 8.310 nan 0.000 0.526 266 G N 2.331 111.097 108.800 -0.056 0.000 2.985 266 G HA2 0.152 4.113 3.960 0.001 0.000 0.209 266 G HA3 0.152 4.113 3.960 0.001 0.000 0.209 266 G C 0.248 175.147 174.900 -0.000 0.000 1.165 266 G CA -0.273 44.820 45.100 -0.012 0.000 0.776 266 G HN 0.775 nan 8.290 nan 0.000 0.541 267 E N 0.525 120.709 120.200 -0.026 0.000 2.422 267 E HA 0.098 4.449 4.350 0.001 0.000 0.260 267 E C 0.263 176.920 176.600 0.096 0.000 1.108 267 E CA -0.192 56.224 56.400 0.027 0.000 0.943 267 E CB 0.826 30.530 29.700 0.006 0.000 0.961 267 E HN 0.109 nan 8.360 nan 0.000 0.443 268 K N 2.061 122.541 120.400 0.133 0.000 2.472 268 K HA -0.156 4.165 4.320 0.001 0.000 0.280 268 K C -0.453 176.282 176.600 0.225 0.000 1.028 268 K CA 0.337 56.709 56.287 0.141 0.000 1.045 268 K CB 0.204 32.768 32.500 0.107 0.000 0.902 268 K HN 0.461 nan 8.250 nan 0.000 0.478 269 D N 1.950 122.461 120.400 0.185 0.000 3.012 269 D HA -0.221 4.419 4.640 0.001 0.000 0.222 269 D C 0.547 177.075 176.300 0.380 0.000 1.167 269 D CA 1.065 55.200 54.000 0.224 0.000 0.854 269 D CB -0.967 39.928 40.800 0.159 0.000 1.107 269 D HN 0.684 nan 8.370 nan 0.000 0.421 270 A N 0.087 123.077 122.820 0.283 0.000 2.015 270 A HA 0.297 4.618 4.320 0.001 0.000 0.219 270 A C 1.583 179.294 177.584 0.213 0.000 1.163 270 A CA 1.595 53.704 52.037 0.119 0.000 0.646 270 A CB -0.119 18.806 19.000 -0.124 0.000 0.806 270 A HN 0.356 nan 8.150 nan 0.000 0.448 271 G N -1.830 107.133 108.800 0.273 0.000 2.616 271 G HA2 0.456 4.417 3.960 0.001 0.000 0.268 271 G HA3 0.456 4.417 3.960 0.001 0.000 0.268 271 G C -0.328 174.784 174.900 0.353 0.000 1.213 271 G CA 0.557 45.883 45.100 0.377 0.000 0.926 271 G HN 0.310 nan 8.290 nan 0.000 0.523 272 T N -1.588 113.126 114.554 0.267 0.000 2.883 272 T HA 0.424 4.774 4.350 0.001 0.000 0.301 272 T C -0.771 173.946 174.700 0.028 0.000 1.158 272 T CA -0.660 61.510 62.100 0.116 0.000 1.007 272 T CB 1.927 70.809 68.868 0.022 0.000 1.186 272 T HN 0.299 nan 8.240 nan 0.000 0.499 273 D N 1.598 121.972 120.400 -0.044 0.000 2.440 273 D HA 0.198 4.839 4.640 0.001 0.000 0.216 273 D C -0.259 175.900 176.300 -0.235 0.000 1.150 273 D CA -0.133 53.779 54.000 -0.147 0.000 0.832 273 D CB 0.556 41.217 40.800 -0.232 0.000 0.992 273 D HN 0.490 nan 8.370 nan 0.000 0.502 274 D N 0.124 120.435 120.400 -0.148 0.000 2.384 274 D HA 0.016 4.656 4.640 0.001 0.000 0.244 274 D C 0.232 176.415 176.300 -0.196 0.000 1.251 274 D CA 0.073 53.995 54.000 -0.130 0.000 0.961 274 D CB 0.510 41.311 40.800 0.003 0.000 1.116 274 D HN -0.003 nan 8.370 nan 0.000 0.484 275 Y N 0.157 120.500 120.300 0.073 0.000 2.511 275 Y HA 0.148 4.699 4.550 0.001 0.000 0.332 275 Y C 0.741 176.509 175.900 -0.220 0.000 1.177 275 Y CA 0.137 58.205 58.100 -0.054 0.000 1.422 275 Y CB 0.307 38.809 38.460 0.070 0.000 1.271 275 Y HN -0.079 nan 8.280 nan 0.000 0.550 276 M N 4.357 123.770 119.600 -0.312 0.000 2.327 276 M HA 0.347 4.828 4.480 0.001 0.000 0.298 276 M C -1.583 174.454 176.300 -0.438 0.000 1.065 276 M CA -1.027 54.052 55.300 -0.368 0.000 0.916 276 M CB 1.741 33.940 32.600 -0.669 0.000 1.630 276 M HN 0.604 nan 8.290 nan 0.000 0.442 277 Y N 1.786 122.137 120.300 0.086 0.000 2.485 277 Y HA 0.638 5.188 4.550 0.001 0.000 0.345 277 Y C -0.751 175.243 175.900 0.157 0.000 0.998 277 Y CA -0.819 57.366 58.100 0.141 0.000 1.059 277 Y CB 2.200 40.744 38.460 0.140 0.000 1.234 277 Y HN 0.576 nan 8.280 nan 0.000 0.461 278 F N 1.317 121.308 119.950 0.068 0.000 2.495 278 F HA 0.879 5.407 4.527 0.001 0.000 0.327 278 F C -0.242 175.335 175.800 -0.373 0.000 1.103 278 F CA -0.691 57.169 58.000 -0.234 0.000 0.949 278 F CB 1.537 40.229 39.000 -0.514 0.000 1.142 278 F HN 0.525 nan 8.300 nan 0.000 0.457 279 G N 5.707 113.449 108.800 -1.763 0.000 2.660 279 G HA2 0.659 4.619 3.960 0.001 0.000 0.294 279 G HA3 0.659 4.619 3.960 0.001 0.000 0.294 279 G C -1.807 171.676 174.900 -2.362 0.000 1.369 279 G CA -0.907 43.053 45.100 -1.899 0.000 0.912 279 G HN 0.977 nan 8.290 nan 0.000 0.479 280 I N -2.194 117.542 120.570 -1.389 0.000 2.865 280 I HA 0.861 5.032 4.170 0.001 0.000 0.302 280 I C -1.214 174.756 176.117 -0.244 0.000 1.140 280 I CA -1.256 59.592 61.300 -0.754 0.000 1.021 280 I CB 2.801 40.628 38.000 -0.288 0.000 1.233 280 I HN 0.493 nan 8.210 nan 0.000 0.427 281 K N 2.986 123.417 120.400 0.052 0.000 2.443 281 K HA 0.546 4.867 4.320 0.001 0.000 0.252 281 K C -0.535 176.113 176.600 0.080 0.000 0.933 281 K CA -0.368 56.006 56.287 0.146 0.000 0.792 281 K CB 2.075 34.730 32.500 0.259 0.000 1.185 281 K HN 0.930 nan 8.250 nan 0.000 0.425 282 T N 0.054 114.642 114.554 0.057 0.000 2.881 282 T HA 0.266 4.617 4.350 0.001 0.000 0.278 282 T C 1.018 175.744 174.700 0.043 0.000 0.982 282 T CA -0.620 61.509 62.100 0.048 0.000 0.989 282 T CB 1.186 70.080 68.868 0.043 0.000 1.058 282 T HN 0.635 nan 8.240 nan 0.000 0.529 283 K N 0.049 120.472 120.400 0.039 0.000 2.211 283 K HA -0.116 4.205 4.320 0.001 0.000 0.204 283 K C 0.886 177.501 176.600 0.025 0.000 1.047 283 K CA 1.534 57.840 56.287 0.031 0.000 0.935 283 K CB -0.173 32.345 32.500 0.030 0.000 0.728 283 K HN 0.555 nan 8.250 nan 0.000 0.452 284 D N -0.565 119.850 120.400 0.025 0.000 2.336 284 D HA 0.050 4.691 4.640 0.001 0.000 0.229 284 D C 0.771 177.081 176.300 0.016 0.000 1.061 284 D CA 0.538 54.549 54.000 0.019 0.000 0.875 284 D CB 0.409 41.221 40.800 0.020 0.000 0.904 284 D HN 0.358 nan 8.370 nan 0.000 0.525 285 G N 0.356 109.168 108.800 0.020 0.000 2.160 285 G HA2 -0.315 3.646 3.960 0.001 0.000 0.251 285 G HA3 -0.315 3.646 3.960 0.001 0.000 0.251 285 G C 0.387 175.296 174.900 0.015 0.000 1.008 285 G CA 0.278 45.388 45.100 0.016 0.000 0.724 285 G HN 0.268 nan 8.290 nan 0.000 0.514 286 K N 0.097 120.508 120.400 0.019 0.000 2.144 286 K HA 0.772 5.093 4.320 0.001 0.000 0.270 286 K C 0.686 177.296 176.600 0.016 0.000 1.005 286 K CA 0.034 56.327 56.287 0.010 0.000 0.932 286 K CB 1.726 34.232 32.500 0.009 0.000 1.021 286 K HN 1.030 nan 8.250 nan 0.000 0.462 287 T N -1.041 113.512 114.554 -0.002 0.000 2.907 287 T HA 0.578 4.929 4.350 0.001 0.000 0.292 287 T C -0.719 173.914 174.700 -0.112 0.000 1.043 287 T CA -0.921 61.181 62.100 0.003 0.000 1.003 287 T CB 1.727 70.643 68.868 0.080 0.000 1.084 287 T HN 0.525 nan 8.240 nan 0.000 0.483 288 Q N 0.280 119.939 119.800 -0.236 0.000 2.345 288 Q HA 0.518 4.859 4.340 0.001 0.000 0.275 288 Q C -1.836 173.738 176.000 -0.710 0.000 1.063 288 Q CA -0.570 54.923 55.803 -0.517 0.000 0.819 288 Q CB 2.539 30.873 28.738 -0.674 0.000 1.356 288 Q HN 0.873 nan 8.270 nan 0.000 0.418 289 E N 2.997 122.766 120.200 -0.719 0.000 2.314 289 E HA 0.435 4.785 4.350 0.001 0.000 0.272 289 E C -1.651 174.728 176.600 -0.369 0.000 0.884 289 E CA -0.549 55.587 56.400 -0.439 0.000 0.753 289 E CB 1.470 31.092 29.700 -0.129 0.000 1.213 289 E HN 0.499 nan 8.360 nan 0.000 0.432 290 W N 2.444 123.749 121.300 0.009 0.000 2.819 290 W HA 0.309 4.970 4.660 0.001 0.000 0.337 290 W C -0.170 176.466 176.519 0.196 0.000 1.077 290 W CA -0.721 56.697 57.345 0.121 0.000 1.226 290 W CB 1.751 31.402 29.460 0.318 0.000 1.419 290 W HN 0.577 nan 8.180 nan 0.000 0.502 291 E N 2.294 122.667 120.200 0.288 0.000 2.289 291 E HA 0.235 4.585 4.350 0.001 0.000 0.278 291 E C -0.522 176.212 176.600 0.224 0.000 1.032 291 E CA -0.223 56.219 56.400 0.069 0.000 0.854 291 E CB 0.838 30.508 29.700 -0.051 0.000 1.046 291 E HN 0.319 nan 8.360 nan 0.000 0.409 292 M N 4.225 123.866 119.600 0.069 0.000 2.077 292 M HA 0.178 4.659 4.480 0.001 0.000 0.348 292 M C -0.764 175.564 176.300 0.047 0.000 1.252 292 M CA -0.019 55.216 55.300 -0.109 0.000 1.096 292 M CB 0.717 32.960 32.600 -0.596 0.000 1.568 292 M HN 0.299 nan 8.290 nan 0.000 0.456 293 D N 3.031 123.582 120.400 0.251 0.000 2.365 293 D HA 0.268 4.908 4.640 0.001 0.000 0.235 293 D C -1.367 175.055 176.300 0.203 0.000 1.368 293 D CA -0.317 53.836 54.000 0.255 0.000 1.001 293 D CB 1.031 41.979 40.800 0.246 0.000 1.364 293 D HN 0.402 nan 8.370 nan 0.000 0.577 294 N N 2.360 121.138 118.700 0.129 0.000 2.489 294 N HA 0.423 5.164 4.740 0.001 0.000 0.284 294 N C -2.319 173.017 175.510 -0.290 0.000 1.158 294 N CA -1.563 51.386 53.050 -0.169 0.000 0.965 294 N CB 1.149 39.407 38.487 -0.383 0.000 1.195 294 N HN 0.170 nan 8.380 nan 0.000 0.506 295 P HA 0.204 nan 4.420 nan 0.000 0.238 295 P C -0.273 176.761 177.300 -0.442 0.000 1.729 295 P CA 0.141 63.028 63.100 -0.356 0.000 1.055 295 P CB -0.223 31.291 31.700 -0.311 0.000 1.980 296 G N 0.929 109.548 108.800 -0.302 0.000 2.342 296 G HA2 0.103 4.064 3.960 0.001 0.000 0.297 296 G HA3 0.103 4.064 3.960 0.001 0.000 0.297 296 G C -1.596 173.260 174.900 -0.073 0.000 1.313 296 G CA -0.593 44.400 45.100 -0.178 0.000 0.830 296 G HN 0.060 nan 8.290 nan 0.000 0.506 297 N N 1.685 120.377 118.700 -0.013 0.000 2.555 297 N HA 0.215 4.956 4.740 0.001 0.000 0.244 297 N C -0.607 174.912 175.510 0.014 0.000 1.114 297 N CA -0.191 52.861 53.050 0.004 0.000 0.963 297 N CB 0.241 38.735 38.487 0.012 0.000 1.276 297 N HN 0.406 nan 8.380 nan 0.000 0.510 298 D N 2.013 122.426 120.400 0.021 0.000 2.372 298 D HA 0.032 4.673 4.640 0.001 0.000 0.243 298 D C 0.598 176.937 176.300 0.065 0.000 1.121 298 D CA 0.184 54.165 54.000 -0.032 0.000 0.898 298 D CB 0.680 41.524 40.800 0.073 0.000 1.202 298 D HN 0.405 nan 8.370 nan 0.000 0.428 299 F N -1.228 118.778 119.950 0.093 0.000 3.091 299 F HA -0.266 4.262 4.527 0.001 0.000 0.288 299 F C 0.858 176.723 175.800 0.109 0.000 0.907 299 F CA 0.263 58.303 58.000 0.067 0.000 1.028 299 F CB -1.900 37.017 39.000 -0.138 0.000 1.022 299 F HN 0.270 nan 8.300 nan 0.000 0.665 300 M N -0.220 119.487 119.600 0.178 0.000 2.243 300 M HA 0.112 4.593 4.480 0.001 0.000 0.341 300 M C 1.146 177.542 176.300 0.160 0.000 1.130 300 M CA 0.300 55.687 55.300 0.146 0.000 1.162 300 M CB 0.409 33.062 32.600 0.088 0.000 1.497 300 M HN 0.097 nan 8.290 nan 0.000 0.456 301 T N 2.376 117.015 114.554 0.142 0.000 2.933 301 T HA 0.114 4.465 4.350 0.001 0.000 0.306 301 T C 1.212 175.962 174.700 0.084 0.000 1.045 301 T CA 1.517 63.686 62.100 0.114 0.000 1.143 301 T CB 0.229 69.154 68.868 0.096 0.000 1.003 301 T HN 1.016 nan 8.240 nan 0.000 0.540 302 G N 2.786 111.623 108.800 0.061 0.000 2.189 302 G HA2 -0.308 3.652 3.960 0.001 0.000 0.267 302 G HA3 -0.308 3.652 3.960 0.001 0.000 0.267 302 G C 0.428 175.362 174.900 0.057 0.000 0.975 302 G CA 0.442 45.569 45.100 0.046 0.000 0.644 302 G HN 1.230 nan 8.290 nan 0.000 0.537 303 S N -0.795 114.947 115.700 0.070 0.000 2.632 303 S HA 0.696 5.167 4.470 0.001 0.000 0.267 303 S C -0.116 174.491 174.600 0.011 0.000 1.276 303 S CA -0.134 58.100 58.200 0.057 0.000 0.998 303 S CB 1.777 65.007 63.200 0.050 0.000 0.953 303 S HN 0.400 nan 8.310 nan 0.000 0.547 304 K N 1.355 121.746 120.400 -0.016 0.000 2.483 304 K HA 0.440 4.761 4.320 0.001 0.000 0.256 304 K C -1.572 174.905 176.600 -0.205 0.000 0.961 304 K CA -0.564 55.618 56.287 -0.175 0.000 0.873 304 K CB 1.202 33.629 32.500 -0.122 0.000 1.107 304 K HN 0.541 nan 8.250 nan 0.000 0.432 305 D N 1.328 121.552 120.400 -0.293 0.000 2.198 305 D HA 0.336 4.977 4.640 0.001 0.000 0.247 305 D C -0.584 175.478 176.300 -0.398 0.000 1.010 305 D CA -0.221 53.579 54.000 -0.333 0.000 0.880 305 D CB 2.076 42.651 40.800 -0.375 0.000 1.209 305 D HN 0.254 nan 8.370 nan 0.000 0.451 306 T N 1.700 115.945 114.554 -0.514 0.000 2.807 306 T HA 0.503 4.853 4.350 0.001 0.000 0.279 306 T C -0.880 173.303 174.700 -0.862 0.000 0.993 306 T CA -0.484 61.351 62.100 -0.441 0.000 0.970 306 T CB 0.538 69.244 68.868 -0.270 0.000 0.950 306 T HN 0.124 nan 8.240 nan 0.000 0.441 307 Y N 0.609 120.720 120.300 -0.315 0.000 2.425 307 Y HA 0.552 5.103 4.550 0.001 0.000 0.344 307 Y C 0.511 175.867 175.900 -0.907 0.000 0.969 307 Y CA -0.950 56.800 58.100 -0.583 0.000 1.052 307 Y CB 2.187 40.277 38.460 -0.617 0.000 1.215 307 Y HN 0.475 nan 8.280 nan 0.000 0.451 308 T N 4.115 118.209 114.554 -0.767 0.000 2.807 308 T HA 0.602 4.952 4.350 0.001 0.000 0.279 308 T C -1.301 172.893 174.700 -0.843 0.000 0.993 308 T CA -0.622 61.060 62.100 -0.698 0.000 0.970 308 T CB 0.222 68.874 68.868 -0.361 0.000 0.950 308 T HN 0.247 nan 8.240 nan 0.000 0.441 309 F N 2.223 121.911 119.950 -0.437 0.000 2.477 309 F HA 0.500 5.027 4.527 0.001 0.000 0.335 309 F C 0.374 175.887 175.800 -0.478 0.000 1.130 309 F CA -1.158 56.326 58.000 -0.859 0.000 0.948 309 F CB 1.572 39.580 39.000 -1.653 0.000 1.154 309 F HN 0.263 nan 8.300 nan 0.000 0.439 310 K N 3.643 124.088 120.400 0.074 0.000 2.211 310 K HA 0.572 4.893 4.320 0.001 0.000 0.275 310 K C -1.013 175.986 176.600 0.664 0.000 1.024 310 K CA -0.654 55.803 56.287 0.284 0.000 0.887 310 K CB 0.764 33.357 32.500 0.156 0.000 1.084 310 K HN 0.534 nan 8.250 nan 0.000 0.463 311 L N 4.464 125.986 121.223 0.498 0.000 2.371 311 L HA 0.165 4.506 4.340 0.001 0.000 0.272 311 L C 1.551 178.671 176.870 0.417 0.000 1.124 311 L CA 0.435 55.599 54.840 0.540 0.000 0.816 311 L CB 1.089 43.364 42.059 0.360 0.000 1.129 311 L HN 0.725 nan 8.230 nan 0.000 0.448 312 K N 0.942 121.538 120.400 0.326 0.000 2.007 312 K HA -0.105 4.216 4.320 0.001 0.000 0.206 312 K C 0.285 177.002 176.600 0.195 0.000 1.047 312 K CA 0.878 57.312 56.287 0.245 0.000 0.937 312 K CB 0.095 32.671 32.500 0.127 0.000 0.718 312 K HN 0.673 nan 8.250 nan 0.000 0.438 313 D N 1.631 122.123 120.400 0.154 0.000 2.338 313 D HA -0.014 4.627 4.640 0.001 0.000 0.255 313 D C -0.167 176.213 176.300 0.133 0.000 1.237 313 D CA 0.347 54.420 54.000 0.123 0.000 0.883 313 D CB 1.085 41.942 40.800 0.095 0.000 1.087 313 D HN 0.194 nan 8.370 nan 0.000 0.485 314 E N 2.480 122.752 120.200 0.120 0.000 2.489 314 E HA 0.038 4.389 4.350 0.001 0.000 0.193 314 E C 0.343 176.993 176.600 0.084 0.000 1.057 314 E CA 0.041 56.505 56.400 0.106 0.000 0.866 314 E CB 0.358 30.117 29.700 0.098 0.000 0.916 314 E HN 0.416 nan 8.360 nan 0.000 0.500 315 N N 0.612 119.359 118.700 0.078 0.000 2.234 315 N HA 0.120 4.861 4.740 0.001 0.000 0.227 315 N C -0.097 175.450 175.510 0.063 0.000 1.151 315 N CA 0.048 53.136 53.050 0.064 0.000 0.865 315 N CB 1.102 39.622 38.487 0.056 0.000 1.066 315 N HN 0.104 nan 8.380 nan 0.000 0.515 316 L N 1.285 122.552 121.223 0.073 0.000 2.417 316 L HA 0.208 4.549 4.340 0.001 0.000 0.268 316 L C 0.579 177.488 176.870 0.065 0.000 1.158 316 L CA 0.038 54.920 54.840 0.071 0.000 0.819 316 L CB 0.669 42.780 42.059 0.086 0.000 1.112 316 L HN -0.219 nan 8.230 nan 0.000 0.458 317 K N 1.871 122.305 120.400 0.057 0.000 2.166 317 K HA 0.220 4.541 4.320 0.001 0.000 0.245 317 K C 0.721 177.354 176.600 0.055 0.000 0.967 317 K CA -0.778 55.540 56.287 0.052 0.000 0.863 317 K CB 2.133 34.659 32.500 0.044 0.000 1.107 317 K HN 0.354 nan 8.250 nan 0.000 0.436 318 I N 2.099 122.700 120.570 0.052 0.000 2.208 318 I HA -0.299 3.871 4.170 0.001 0.000 0.245 318 I C 0.866 177.014 176.117 0.052 0.000 1.097 318 I CA 1.920 63.253 61.300 0.055 0.000 1.363 318 I CB -0.242 37.786 38.000 0.048 0.000 1.051 318 I HN 0.641 nan 8.210 nan 0.000 0.413 319 D N 0.303 120.730 120.400 0.046 0.000 2.221 319 D HA -0.206 4.435 4.640 0.001 0.000 0.204 319 D C 1.565 177.891 176.300 0.044 0.000 0.982 319 D CA 1.329 55.354 54.000 0.043 0.000 0.857 319 D CB -0.320 40.502 40.800 0.037 0.000 0.934 319 D HN 0.414 nan 8.370 nan 0.000 0.475 320 D N 0.252 120.680 120.400 0.047 0.000 2.310 320 D HA -0.019 4.622 4.640 0.001 0.000 0.212 320 D C 0.562 176.892 176.300 0.051 0.000 0.965 320 D CA 0.437 54.465 54.000 0.047 0.000 0.879 320 D CB 0.058 40.887 40.800 0.049 0.000 0.921 320 D HN 0.332 nan 8.370 nan 0.000 0.510 321 I N 1.522 122.125 120.570 0.056 0.000 2.308 321 I HA 0.050 4.221 4.170 0.001 0.000 0.293 321 I C 1.493 177.644 176.117 0.056 0.000 1.078 321 I CA -0.006 61.329 61.300 0.058 0.000 1.292 321 I CB 1.084 39.125 38.000 0.068 0.000 1.423 321 I HN -0.182 nan 8.210 nan 0.000 0.493 322 Q N 4.274 124.108 119.800 0.057 0.000 2.339 322 Q HA 0.123 4.463 4.340 0.001 0.000 0.205 322 Q C -0.112 175.932 176.000 0.074 0.000 0.925 322 Q CA 0.663 56.502 55.803 0.059 0.000 0.898 322 Q CB 0.650 29.419 28.738 0.052 0.000 1.013 322 Q HN 0.625 nan 8.270 nan 0.000 0.504 323 N N 0.019 118.777 118.700 0.097 0.000 2.225 323 N HA 0.418 5.159 4.740 0.001 0.000 0.298 323 N C -1.285 174.290 175.510 0.109 0.000 1.076 323 N CA -0.172 52.968 53.050 0.150 0.000 0.792 323 N CB 1.903 40.531 38.487 0.234 0.000 1.498 323 N HN 0.039 nan 8.380 nan 0.000 0.474 324 M N 0.794 120.456 119.600 0.104 0.000 2.518 324 M HA 0.637 5.118 4.480 0.001 0.000 0.300 324 M C -1.498 174.869 176.300 0.113 0.000 1.175 324 M CA -0.816 54.416 55.300 -0.113 0.000 0.890 324 M CB 2.660 35.259 32.600 -0.002 0.000 1.710 324 M HN 0.691 nan 8.290 nan 0.000 0.453 325 W N 2.019 123.227 121.300 -0.153 0.000 3.074 325 W HA 0.823 5.484 4.660 0.001 0.000 0.332 325 W C -2.192 174.377 176.519 0.083 0.000 1.253 325 W CA -1.068 56.278 57.345 0.001 0.000 1.180 325 W CB 0.390 29.825 29.460 -0.041 0.000 1.445 325 W HN 0.671 nan 8.180 nan 0.000 0.573 326 I N 0.614 121.477 120.570 0.487 0.000 2.603 326 I HA 0.799 4.970 4.170 0.001 0.000 0.300 326 I C -0.619 175.792 176.117 0.490 0.000 1.017 326 I CA -1.447 60.112 61.300 0.432 0.000 1.098 326 I CB 2.162 40.387 38.000 0.375 0.000 1.279 326 I HN 0.766 nan 8.210 nan 0.000 0.437 327 R N 4.054 124.817 120.500 0.438 0.000 2.621 327 R HA 0.516 4.857 4.340 0.001 0.000 0.284 327 R C -1.557 174.937 176.300 0.324 0.000 0.998 327 R CA -0.778 55.543 56.100 0.368 0.000 0.895 327 R CB 2.419 32.937 30.300 0.363 0.000 1.195 327 R HN 0.863 nan 8.270 nan 0.000 0.450 328 K N 2.519 123.062 120.400 0.239 0.000 2.203 328 K HA 0.430 4.751 4.320 0.001 0.000 0.251 328 K C -1.198 175.549 176.600 0.245 0.000 0.944 328 K CA -0.851 55.554 56.287 0.198 0.000 0.829 328 K CB 1.545 34.118 32.500 0.121 0.000 1.125 328 K HN 0.587 nan 8.250 nan 0.000 0.430 329 R N 2.942 123.623 120.500 0.303 0.000 2.538 329 R HA 0.189 4.530 4.340 0.001 0.000 0.292 329 R C -1.070 175.429 176.300 0.333 0.000 1.008 329 R CA -0.859 55.433 56.100 0.320 0.000 0.896 329 R CB 1.062 31.609 30.300 0.412 0.000 1.187 329 R HN 0.729 nan 8.270 nan 0.000 0.440 330 K N 3.604 124.147 120.400 0.238 0.000 2.489 330 K HA -0.090 4.231 4.320 0.001 0.000 0.278 330 K C -0.142 176.622 176.600 0.273 0.000 1.000 330 K CA 0.017 56.430 56.287 0.209 0.000 1.012 330 K CB 0.585 33.170 32.500 0.142 0.000 0.903 330 K HN 0.673 nan 8.250 nan 0.000 0.485 331 Y N 2.665 122.991 120.300 0.043 0.000 2.301 331 Y HA -0.086 4.464 4.550 0.001 0.000 0.295 331 Y C 1.049 176.986 175.900 0.061 0.000 1.119 331 Y CA 1.385 59.463 58.100 -0.036 0.000 1.162 331 Y CB 0.452 38.767 38.460 -0.242 0.000 1.046 331 Y HN 0.880 nan 8.280 nan 0.000 0.538 332 T N -2.820 111.893 114.554 0.264 0.000 2.870 332 T HA 0.571 4.922 4.350 0.001 0.000 0.277 332 T C 1.227 175.934 174.700 0.012 0.000 1.000 332 T CA -0.359 61.842 62.100 0.168 0.000 0.982 332 T CB 1.185 70.254 68.868 0.334 0.000 1.249 332 T HN 0.141 nan 8.240 nan 0.000 0.589 333 A N -0.466 122.232 122.820 -0.202 0.000 2.172 333 A HA 0.308 4.629 4.320 0.001 0.000 0.216 333 A C 0.319 177.608 177.584 -0.492 0.000 1.154 333 A CA 0.307 52.091 52.037 -0.422 0.000 0.701 333 A CB -1.012 17.608 19.000 -0.632 0.000 0.789 333 A HN 0.636 nan 8.150 nan 0.000 0.465 334 F N -0.706 119.278 119.950 0.056 0.000 2.432 334 F HA 0.498 5.026 4.527 0.001 0.000 0.329 334 F C -2.438 173.395 175.800 0.054 0.000 1.076 334 F CA -2.966 55.061 58.000 0.045 0.000 1.018 334 F CB 0.785 39.808 39.000 0.037 0.000 1.201 334 F HN -0.177 nan 8.300 nan 0.000 0.489 335 P HA 0.089 nan 4.420 nan 0.000 0.287 335 P C -0.981 176.400 177.300 0.136 0.000 1.307 335 P CA -0.190 63.000 63.100 0.151 0.000 0.777 335 P CB 0.607 32.371 31.700 0.105 0.000 0.883 336 D N 3.400 123.882 120.400 0.136 0.000 2.563 336 D HA 0.272 4.913 4.640 0.001 0.000 0.222 336 D C 0.052 176.447 176.300 0.158 0.000 1.145 336 D CA -0.437 53.635 54.000 0.120 0.000 1.001 336 D CB -0.210 40.649 40.800 0.098 0.000 1.049 336 D HN 0.283 nan 8.370 nan 0.000 0.515 337 A N 3.020 125.930 122.820 0.150 0.000 2.561 337 A HA 0.225 4.546 4.320 0.001 0.000 0.234 337 A C -0.605 177.266 177.584 0.478 0.000 1.055 337 A CA 0.143 52.332 52.037 0.253 0.000 0.756 337 A CB 0.020 19.071 19.000 0.086 0.000 0.986 337 A HN 0.598 nan 8.150 nan 0.000 0.505 338 Y N 1.034 121.549 120.300 0.358 0.000 2.425 338 Y HA 0.572 5.123 4.550 0.001 0.000 0.344 338 Y C -0.326 175.633 175.900 0.098 0.000 0.969 338 Y CA -1.114 57.115 58.100 0.215 0.000 1.052 338 Y CB 1.730 40.218 38.460 0.046 0.000 1.215 338 Y HN 0.643 nan 8.280 nan 0.000 0.451 339 K N 8.828 128.664 120.400 -0.940 0.000 2.575 339 K HA 0.447 4.767 4.320 0.001 0.000 0.236 339 K C -3.166 172.794 176.600 -1.067 0.000 0.976 339 K CA -2.151 53.479 56.287 -1.095 0.000 0.985 339 K CB 1.334 32.924 32.500 -1.517 0.000 1.198 339 K HN 0.391 nan 8.250 nan 0.000 0.464 340 P HA 0.119 nan 4.420 nan 0.000 0.284 340 P C -0.286 176.803 177.300 -0.351 0.000 1.253 340 P CA -0.150 62.639 63.100 -0.518 0.000 0.800 340 P CB 1.845 33.397 31.700 -0.246 0.000 0.961 341 E N 2.723 122.796 120.200 -0.213 0.000 2.102 341 E HA -0.026 4.325 4.350 0.001 0.000 0.190 341 E C 0.321 176.868 176.600 -0.089 0.000 0.971 341 E CA 0.385 56.691 56.400 -0.156 0.000 0.821 341 E CB 0.273 29.908 29.700 -0.108 0.000 0.777 341 E HN 0.436 nan 8.360 nan 0.000 0.460 342 N N 0.001 118.674 118.700 -0.045 0.000 2.446 342 N HA 0.180 4.921 4.740 0.001 0.000 0.272 342 N C -1.908 173.625 175.510 0.038 0.000 1.127 342 N CA -0.497 52.559 53.050 0.011 0.000 0.896 342 N CB 1.748 40.260 38.487 0.041 0.000 1.658 342 N HN 0.146 nan 8.380 nan 0.000 0.483 343 I N 1.823 122.438 120.570 0.074 0.000 2.465 343 I HA 0.444 4.614 4.170 0.001 0.000 0.291 343 I C -0.987 175.181 176.117 0.085 0.000 1.014 343 I CA -0.594 60.764 61.300 0.096 0.000 1.093 343 I CB 1.105 39.194 38.000 0.148 0.000 1.267 343 I HN 0.365 nan 8.210 nan 0.000 0.431 344 K N 8.027 128.471 120.400 0.075 0.000 2.244 344 K HA 0.564 4.885 4.320 0.001 0.000 0.260 344 K C -1.192 175.403 176.600 -0.009 0.000 0.951 344 K CA -0.773 55.522 56.287 0.012 0.000 0.826 344 K CB 1.987 34.487 32.500 0.001 0.000 1.108 344 K HN 0.427 nan 8.250 nan 0.000 0.433 345 I N 4.707 125.254 120.570 -0.037 0.000 2.377 345 I HA 0.399 4.569 4.170 0.001 0.000 0.293 345 I C 0.009 176.077 176.117 -0.081 0.000 0.987 345 I CA -0.728 60.545 61.300 -0.045 0.000 1.185 345 I CB 1.231 39.244 38.000 0.021 0.000 1.341 345 I HN 0.514 nan 8.210 nan 0.000 0.455 346 I N 4.817 125.330 120.570 -0.096 0.000 2.433 346 I HA 0.672 4.843 4.170 0.001 0.000 0.292 346 I C -0.009 176.071 176.117 -0.062 0.000 1.001 346 I CA -0.597 60.639 61.300 -0.106 0.000 1.119 346 I CB 2.069 39.974 38.000 -0.158 0.000 1.289 346 I HN 0.657 nan 8.210 nan 0.000 0.438 347 A N 4.464 127.262 122.820 -0.037 0.000 2.359 347 A HA 0.550 4.871 4.320 0.001 0.000 0.303 347 A C -0.039 177.546 177.584 0.001 0.000 1.066 347 A CA -0.526 51.506 52.037 -0.008 0.000 0.730 347 A CB 0.746 19.757 19.000 0.019 0.000 1.211 347 A HN 0.794 nan 8.150 nan 0.000 0.439 348 N N 1.177 119.883 118.700 0.009 0.000 2.727 348 N HA -0.216 4.524 4.740 0.001 0.000 0.249 348 N C 0.975 176.509 175.510 0.040 0.000 1.048 348 N CA 2.406 55.475 53.050 0.032 0.000 0.714 348 N CB -1.036 37.475 38.487 0.040 0.000 0.959 348 N HN 2.219 nan 8.380 nan 0.000 0.544 349 G N -0.977 107.835 108.800 0.019 0.000 2.157 349 G HA2 -0.336 3.624 3.960 0.001 0.000 0.248 349 G HA3 -0.336 3.624 3.960 0.001 0.000 0.248 349 G C -0.068 174.808 174.900 -0.041 0.000 0.979 349 G CA 0.796 45.900 45.100 0.007 0.000 0.650 349 G HN 0.677 nan 8.290 nan 0.000 0.529 350 K N 0.355 120.736 120.400 -0.032 0.000 2.443 350 K HA 0.606 4.927 4.320 0.001 0.000 0.252 350 K C 0.069 176.632 176.600 -0.062 0.000 0.933 350 K CA -0.826 55.445 56.287 -0.027 0.000 0.792 350 K CB 2.023 34.526 32.500 0.004 0.000 1.185 350 K HN 0.035 nan 8.250 nan 0.000 0.425 351 V N 5.617 125.470 119.914 -0.101 0.000 2.421 351 V HA -0.012 4.108 4.120 0.001 0.000 0.271 351 V C 1.097 177.101 176.094 -0.150 0.000 1.031 351 V CA 0.077 62.237 62.300 -0.233 0.000 1.032 351 V CB 0.662 32.115 31.823 -0.616 0.000 1.009 351 V HN 0.729 nan 8.190 nan 0.000 0.477 352 V N 3.411 123.268 119.914 -0.095 0.000 3.621 352 V HA 0.361 4.481 4.120 0.001 0.000 0.263 352 V C 0.370 176.456 176.094 -0.013 0.000 1.272 352 V CA 0.133 62.418 62.300 -0.025 0.000 1.080 352 V CB 0.688 32.515 31.823 0.007 0.000 0.816 352 V HN 0.440 nan 8.190 nan 0.000 0.451 353 V N 1.571 121.458 119.914 -0.045 0.000 2.686 353 V HA 0.645 4.766 4.120 0.001 0.000 0.306 353 V C -1.681 174.381 176.094 -0.054 0.000 1.065 353 V CA -0.194 62.103 62.300 -0.005 0.000 0.894 353 V CB 1.847 33.703 31.823 0.055 0.000 1.004 353 V HN 0.401 nan 8.190 nan 0.000 0.424 354 D N 3.626 124.020 120.400 -0.010 0.000 2.375 354 D HA 0.381 5.021 4.640 0.001 0.000 0.259 354 D C -0.692 175.656 176.300 0.080 0.000 1.235 354 D CA -0.502 53.502 54.000 0.005 0.000 0.924 354 D CB 1.337 42.150 40.800 0.021 0.000 1.143 354 D HN 0.421 nan 8.370 nan 0.000 0.529 355 K N 2.756 123.212 120.400 0.094 0.000 2.449 355 K HA 0.345 4.666 4.320 0.001 0.000 0.257 355 K C -1.033 175.632 176.600 0.109 0.000 0.989 355 K CA -0.607 55.754 56.287 0.124 0.000 0.916 355 K CB 0.662 33.265 32.500 0.172 0.000 1.136 355 K HN 0.084 nan 8.250 nan 0.000 0.439 356 D N 4.475 124.931 120.400 0.093 0.000 2.389 356 D HA 0.133 4.774 4.640 0.001 0.000 0.247 356 D C 0.864 177.197 176.300 0.055 0.000 1.128 356 D CA 0.158 54.193 54.000 0.057 0.000 0.884 356 D CB 0.855 41.684 40.800 0.048 0.000 1.194 356 D HN 0.530 nan 8.370 nan 0.000 0.441 357 I N 0.928 121.480 120.570 -0.029 0.000 3.744 357 I HA -0.030 4.141 4.170 0.001 0.000 0.240 357 I C 0.448 176.482 176.117 -0.137 0.000 1.096 357 I CA -0.338 60.891 61.300 -0.119 0.000 1.558 357 I CB 0.045 37.822 38.000 -0.370 0.000 1.531 357 I HN 0.204 nan 8.210 nan 0.000 0.459 358 N N 3.027 121.601 118.700 -0.209 0.000 2.740 358 N HA -0.186 4.555 4.740 0.001 0.000 0.248 358 N C -0.450 174.922 175.510 -0.230 0.000 1.062 358 N CA 1.212 54.131 53.050 -0.219 0.000 0.704 358 N CB -1.165 37.246 38.487 -0.126 0.000 0.968 358 N HN 0.759 nan 8.380 nan 0.000 0.547 359 E N -1.619 118.406 120.200 -0.292 0.000 2.413 359 E HA 0.457 4.808 4.350 0.001 0.000 0.277 359 E C -1.083 175.359 176.600 -0.263 0.000 0.958 359 E CA -0.953 55.324 56.400 -0.205 0.000 0.779 359 E CB 0.904 30.597 29.700 -0.013 0.000 1.278 359 E HN 0.097 nan 8.360 nan 0.000 0.456 360 W N 1.535 122.801 121.300 -0.056 0.000 2.261 360 W HA 0.411 5.073 4.660 0.002 0.000 0.323 360 W C -0.091 176.427 176.519 -0.002 0.000 1.243 360 W CA -0.453 56.862 57.345 -0.050 0.000 1.210 360 W CB 0.838 30.290 29.460 -0.012 0.000 1.149 360 W HN 0.331 nan 8.180 nan 0.000 0.562 361 I N 3.719 124.460 120.570 0.285 0.000 2.359 361 I HA 0.191 4.362 4.170 0.001 0.000 0.284 361 I C -0.231 176.051 176.117 0.275 0.000 1.018 361 I CA -0.472 60.984 61.300 0.259 0.000 1.173 361 I CB 0.635 38.787 38.000 0.253 0.000 1.326 361 I HN 0.216 nan 8.210 nan 0.000 0.462 362 S N 4.035 119.862 115.700 0.212 0.000 2.578 362 S HA 0.709 5.180 4.470 0.001 0.000 0.283 362 S C 0.854 175.535 174.600 0.134 0.000 1.195 362 S CA 0.105 58.398 58.200 0.154 0.000 1.050 362 S CB 1.691 64.950 63.200 0.097 0.000 1.012 362 S HN 1.035 nan 8.310 nan 0.000 0.511 363 G N 3.162 112.035 108.800 0.122 0.000 2.629 363 G HA2 -0.303 3.657 3.960 0.001 0.000 0.313 363 G HA3 -0.303 3.657 3.960 0.001 0.000 0.313 363 G C -0.011 174.959 174.900 0.118 0.000 1.217 363 G CA 0.293 45.458 45.100 0.108 0.000 0.994 363 G HN 0.686 nan 8.290 nan 0.000 0.549 364 N N 1.752 120.510 118.700 0.097 0.000 2.451 364 N HA 0.358 5.098 4.740 0.001 0.000 0.264 364 N C 0.063 175.625 175.510 0.086 0.000 1.167 364 N CA 0.496 53.604 53.050 0.096 0.000 0.898 364 N CB 0.711 39.238 38.487 0.067 0.000 1.176 364 N HN 0.441 nan 8.380 nan 0.000 0.507 365 S N -0.090 115.676 115.700 0.109 0.000 2.617 365 S HA 0.342 4.812 4.470 0.001 0.000 0.269 365 S C 0.609 175.286 174.600 0.128 0.000 1.292 365 S CA -0.097 58.167 58.200 0.107 0.000 1.010 365 S CB 1.282 64.563 63.200 0.134 0.000 0.944 365 S HN 0.100 nan 8.310 nan 0.000 0.536 366 T N 2.043 116.655 114.554 0.096 0.000 2.823 366 T HA 0.380 4.731 4.350 0.001 0.000 0.279 366 T C -1.269 173.543 174.700 0.187 0.000 0.998 366 T CA -0.234 61.935 62.100 0.115 0.000 0.994 366 T CB 0.523 69.353 68.868 -0.062 0.000 0.960 366 T HN 0.517 nan 8.240 nan 0.000 0.448 367 Y N 3.696 124.090 120.300 0.157 0.000 2.328 367 Y HA 0.364 4.914 4.550 0.001 0.000 0.337 367 Y C -0.137 175.882 175.900 0.199 0.000 0.966 367 Y CA -1.069 57.126 58.100 0.157 0.000 1.136 367 Y CB 0.755 39.316 38.460 0.168 0.000 1.170 367 Y HN 0.505 nan 8.280 nan 0.000 0.470 368 N N 7.969 126.430 118.700 -0.398 0.000 2.401 368 N HA 0.163 4.903 4.740 0.001 0.000 0.255 368 N C 0.677 176.036 175.510 -0.252 0.000 1.110 368 N CA 0.278 53.212 53.050 -0.193 0.000 0.949 368 N CB 1.337 39.722 38.487 -0.169 0.000 1.110 368 N HN 0.806 nan 8.380 nan 0.000 0.490 369 I N 0.952 121.579 120.570 0.095 0.000 2.270 369 I HA -0.056 4.115 4.170 0.001 0.000 0.239 369 I C 1.312 177.500 176.117 0.118 0.000 1.080 369 I CA 0.995 62.410 61.300 0.192 0.000 1.383 369 I CB 0.105 38.285 38.000 0.299 0.000 1.097 369 I HN 0.364 nan 8.210 nan 0.000 0.420 370 K N 0.000 120.472 120.400 0.120 0.000 2.780 370 K HA 0.000 4.321 4.320 0.001 0.000 0.191 370 K CA 0.000 56.342 56.287 0.092 0.000 0.838 370 K CB 0.000 32.559 32.500 0.098 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543