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 2wy6_1_B DATA FIRST_RESID 1 DATA SEQUENCE WDGKIDGTGT HAMIVTQGVS ILENDLSKNE PESVRKNLEI LKENMHELQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDIDXXXXX DNSWYLAYSI 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 0.000 176.464 176.519 -0.092 0.000 1.175 1 W CA 0.000 57.121 57.345 -0.374 0.000 1.226 1 W CB 0.000 28.972 29.460 -0.814 0.000 1.126 2 D N 0.496 121.032 120.400 0.227 0.000 2.362 2 D HA 0.552 5.191 4.640 -0.002 0.000 0.242 2 D C 0.194 176.648 176.300 0.256 0.000 1.132 2 D CA 0.796 54.913 54.000 0.196 0.000 0.907 2 D CB 1.155 42.034 40.800 0.132 0.000 1.195 2 D HN 0.634 nan 8.370 nan 0.000 0.429 3 G N -0.964 107.982 108.800 0.243 0.000 2.768 3 G HA2 0.603 4.562 3.960 -0.002 0.000 0.297 3 G HA3 0.603 4.562 3.960 -0.002 0.000 0.297 3 G C -1.293 173.798 174.900 0.318 0.000 1.430 3 G CA -0.644 44.614 45.100 0.263 0.000 1.030 3 G HN 0.497 nan 8.290 nan 0.000 0.553 4 K N 1.740 122.295 120.400 0.257 0.000 2.164 4 K HA 0.686 5.005 4.320 -0.002 0.000 0.258 4 K C 1.249 177.912 176.600 0.104 0.000 0.951 4 K CA -0.815 55.592 56.287 0.200 0.000 0.844 4 K CB 1.235 33.790 32.500 0.092 0.000 1.099 4 K HN 0.530 nan 8.250 nan 0.000 0.435 5 I N 1.193 121.615 120.570 -0.248 0.000 2.300 5 I HA -0.265 3.904 4.170 -0.002 0.000 0.252 5 I C 1.501 177.607 176.117 -0.019 0.000 1.119 5 I CA 2.430 63.569 61.300 -0.268 0.000 1.384 5 I CB -0.008 37.667 38.000 -0.542 0.000 1.062 5 I HN 0.991 nan 8.210 nan 0.000 0.426 6 D N 0.675 121.071 120.400 -0.008 0.000 2.358 6 D HA -0.016 4.623 4.640 -0.002 0.000 0.241 6 D C 1.191 177.553 176.300 0.103 0.000 1.094 6 D CA 0.854 54.888 54.000 0.057 0.000 0.907 6 D CB -0.609 40.218 40.800 0.045 0.000 0.893 6 D HN 0.397 nan 8.370 nan 0.000 0.528 7 G N 0.399 109.256 108.800 0.096 0.000 2.289 7 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.280 7 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.280 7 G C 0.176 175.131 174.900 0.093 0.000 1.089 7 G CA 0.459 45.618 45.100 0.099 0.000 0.939 7 G HN 0.844 nan 8.290 nan 0.000 0.499 8 T N -2.775 111.831 114.554 0.086 0.000 2.887 8 T HA 1.046 5.395 4.350 -0.002 0.000 0.292 8 T C 0.688 175.430 174.700 0.071 0.000 1.087 8 T CA 0.347 62.486 62.100 0.065 0.000 1.009 8 T CB 2.484 71.381 68.868 0.049 0.000 1.203 8 T HN 2.420 nan 8.240 nan 0.000 0.518 9 G N 0.332 109.156 108.800 0.039 0.000 2.549 9 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.404 9 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.404 9 G C 0.559 175.455 174.900 -0.008 0.000 1.292 9 G CA 0.166 45.284 45.100 0.031 0.000 0.935 9 G HN 1.141 nan 8.290 nan 0.000 0.512 10 T N 0.176 114.702 114.554 -0.045 0.000 2.653 10 T HA -0.211 4.137 4.350 -0.002 0.000 0.268 10 T C 1.883 176.447 174.700 -0.227 0.000 1.035 10 T CA 2.238 64.220 62.100 -0.195 0.000 1.154 10 T CB -0.410 68.302 68.868 -0.261 0.000 0.862 10 T HN 0.564 nan 8.240 nan 0.000 0.441 11 H N 0.693 119.713 119.070 -0.084 0.000 2.353 11 H HA 0.072 4.627 4.556 -0.002 0.000 0.300 11 H C 2.599 177.884 175.328 -0.072 0.000 1.090 11 H CA 1.548 57.547 56.048 -0.082 0.000 1.327 11 H CB -0.425 29.326 29.762 -0.019 0.000 1.383 11 H HN 0.425 nan 8.280 nan 0.000 0.508 12 A N 0.956 123.823 122.820 0.077 0.000 1.929 12 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 12 A C 2.540 180.120 177.584 -0.007 0.000 1.176 12 A CA 1.070 53.130 52.037 0.038 0.000 0.628 12 A CB -0.515 18.515 19.000 0.049 0.000 0.816 12 A HN 0.302 nan 8.150 nan 0.000 0.444 13 M N -0.122 119.449 119.600 -0.048 0.000 2.117 13 M HA -0.124 4.355 4.480 -0.002 0.000 0.262 13 M C 1.924 178.169 176.300 -0.090 0.000 1.065 13 M CA 1.733 56.988 55.300 -0.076 0.000 1.114 13 M CB -0.463 32.068 32.600 -0.114 0.000 1.361 13 M HN 0.465 nan 8.290 nan 0.000 0.408 14 I N 0.183 120.671 120.570 -0.137 0.000 2.179 14 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 14 I C 2.375 178.473 176.117 -0.032 0.000 1.088 14 I CA 1.584 62.806 61.300 -0.130 0.000 1.357 14 I CB -0.693 37.182 38.000 -0.208 0.000 1.051 14 I HN 0.271 nan 8.210 nan 0.000 0.409 15 V N -2.236 117.677 119.914 -0.002 0.000 2.379 15 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 15 V C 2.340 178.453 176.094 0.030 0.000 1.044 15 V CA 2.067 64.383 62.300 0.027 0.000 1.036 15 V CB -1.538 30.297 31.823 0.020 0.000 0.664 15 V HN 0.320 nan 8.190 nan 0.000 0.453 16 T N -0.013 114.551 114.554 0.017 0.000 2.720 16 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 16 T C 2.067 176.781 174.700 0.023 0.000 1.037 16 T CA 2.015 64.128 62.100 0.022 0.000 1.144 16 T CB -0.335 68.540 68.868 0.011 0.000 0.864 16 T HN 0.489 nan 8.240 nan 0.000 0.444 17 Q N 0.426 120.231 119.800 0.008 0.000 2.083 17 Q HA 0.050 4.389 4.340 -0.002 0.000 0.198 17 Q C 2.772 178.797 176.000 0.042 0.000 0.969 17 Q CA 1.452 57.263 55.803 0.012 0.000 0.838 17 Q CB -1.060 27.669 28.738 -0.015 0.000 0.900 17 Q HN 0.604 nan 8.270 nan 0.000 0.436 18 G N 0.464 109.296 108.800 0.053 0.000 2.475 18 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.220 18 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.220 18 G C 1.598 176.569 174.900 0.119 0.000 1.125 18 G CA 1.130 46.288 45.100 0.097 0.000 0.755 18 G HN 0.262 nan 8.290 nan 0.000 0.565 19 V N 0.932 120.903 119.914 0.095 0.000 2.302 19 V HA -0.145 3.974 4.120 -0.002 0.000 0.243 19 V C 3.063 179.210 176.094 0.088 0.000 1.036 19 V CA 2.150 64.510 62.300 0.101 0.000 1.020 19 V CB -0.477 31.397 31.823 0.085 0.000 0.657 19 V HN 0.553 nan 8.190 nan 0.000 0.453 20 S N 0.090 115.828 115.700 0.065 0.000 2.387 20 S HA -0.226 4.243 4.470 -0.002 0.000 0.230 20 S C 1.951 176.585 174.600 0.056 0.000 1.035 20 S CA 1.978 60.208 58.200 0.050 0.000 1.014 20 S CB -0.572 62.648 63.200 0.032 0.000 0.836 20 S HN 0.517 nan 8.310 nan 0.000 0.466 21 I N 0.500 121.114 120.570 0.073 0.000 2.252 21 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 21 I C 2.412 178.597 176.117 0.114 0.000 1.102 21 I CA 0.979 62.335 61.300 0.092 0.000 1.385 21 I CB -0.360 37.711 38.000 0.118 0.000 1.064 21 I HN 0.327 nan 8.210 nan 0.000 0.414 22 L N 0.762 122.071 121.223 0.143 0.000 2.141 22 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 22 L C 2.351 179.258 176.870 0.062 0.000 1.094 22 L CA 1.779 56.708 54.840 0.147 0.000 0.763 22 L CB -0.547 41.638 42.059 0.211 0.000 0.908 22 L HN 0.201 nan 8.230 nan 0.000 0.437 23 E N -0.485 119.750 120.200 0.059 0.000 2.017 23 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 23 E C 1.711 178.315 176.600 0.007 0.000 0.997 23 E CA 1.377 57.796 56.400 0.032 0.000 0.804 23 E CB -0.254 29.467 29.700 0.035 0.000 0.757 23 E HN 0.522 nan 8.360 nan 0.000 0.448 24 N N 1.093 119.801 118.700 0.012 0.000 2.443 24 N HA -0.118 4.621 4.740 -0.002 0.000 0.184 24 N C 0.676 176.171 175.510 -0.024 0.000 1.037 24 N CA 1.003 54.053 53.050 -0.000 0.000 0.896 24 N CB -0.061 38.433 38.487 0.011 0.000 0.959 24 N HN 0.148 nan 8.380 nan 0.000 0.442 25 D N -0.456 119.911 120.400 -0.054 0.000 2.398 25 D HA 0.082 4.721 4.640 -0.002 0.000 0.210 25 D C -0.026 176.129 176.300 -0.242 0.000 1.094 25 D CA -0.295 53.617 54.000 -0.146 0.000 0.839 25 D CB 0.160 40.843 40.800 -0.195 0.000 0.963 25 D HN 0.058 nan 8.370 nan 0.000 0.506 26 L N 1.373 122.506 121.223 -0.149 0.000 2.477 26 L HA 0.083 4.422 4.340 -0.002 0.000 0.272 26 L C 0.685 177.500 176.870 -0.091 0.000 1.157 26 L CA 0.174 54.941 54.840 -0.122 0.000 0.889 26 L CB 0.556 42.596 42.059 -0.032 0.000 1.158 26 L HN -0.207 nan 8.230 nan 0.000 0.473 27 S N 3.582 119.225 115.700 -0.094 0.000 2.596 27 S HA 0.386 4.855 4.470 -0.002 0.000 0.260 27 S C 1.328 175.916 174.600 -0.018 0.000 1.336 27 S CA 0.267 58.435 58.200 -0.053 0.000 0.993 27 S CB 0.972 64.149 63.200 -0.039 0.000 0.923 27 S HN 0.774 nan 8.310 nan 0.000 0.567 28 K N 0.719 121.111 120.400 -0.012 0.000 2.284 28 K HA 0.190 4.509 4.320 -0.002 0.000 0.198 28 K C 1.594 178.195 176.600 0.002 0.000 1.048 28 K CA 1.195 57.479 56.287 -0.005 0.000 0.987 28 K CB -1.932 30.564 32.500 -0.007 0.000 0.800 28 K HN 0.952 nan 8.250 nan 0.000 0.486 29 N N 1.549 120.253 118.700 0.008 0.000 2.509 29 N HA 0.386 5.125 4.740 -0.002 0.000 0.239 29 N C 0.302 175.830 175.510 0.030 0.000 1.215 29 N CA 0.596 53.655 53.050 0.015 0.000 0.882 29 N CB -0.641 37.856 38.487 0.016 0.000 1.189 29 N HN 0.870 nan 8.380 nan 0.000 0.490 30 E N 1.064 121.279 120.200 0.026 0.000 2.133 30 E HA 0.570 4.919 4.350 -0.002 0.000 0.274 30 E C -2.505 174.092 176.600 -0.006 0.000 0.930 30 E CA -1.911 54.511 56.400 0.037 0.000 0.770 30 E CB 0.126 29.857 29.700 0.052 0.000 1.104 30 E HN 0.473 nan 8.360 nan 0.000 0.403 31 P HA 0.173 nan 4.420 nan 0.000 0.268 31 P C 1.202 178.461 177.300 -0.067 0.000 1.189 31 P CA 0.893 63.956 63.100 -0.063 0.000 0.771 31 P CB 0.665 32.294 31.700 -0.119 0.000 0.822 32 E N 1.010 121.178 120.200 -0.053 0.000 2.077 32 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 32 E C 1.947 178.513 176.600 -0.057 0.000 0.989 32 E CA 1.974 58.348 56.400 -0.044 0.000 0.800 32 E CB -1.416 28.265 29.700 -0.032 0.000 0.746 32 E HN 0.619 nan 8.360 nan 0.000 0.452 33 S N 0.335 115.990 115.700 -0.075 0.000 2.359 33 S HA -0.166 4.303 4.470 -0.002 0.000 0.224 33 S C 2.258 176.791 174.600 -0.111 0.000 1.035 33 S CA 1.428 59.579 58.200 -0.081 0.000 1.018 33 S CB -0.688 62.458 63.200 -0.090 0.000 0.876 33 S HN 0.383 nan 8.310 nan 0.000 0.448 34 V N 2.755 122.560 119.914 -0.182 0.000 2.287 34 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 34 V C 3.440 179.469 176.094 -0.108 0.000 1.053 34 V CA 2.376 64.541 62.300 -0.225 0.000 1.027 34 V CB -1.587 30.014 31.823 -0.370 0.000 0.646 34 V HN 0.759 nan 8.190 nan 0.000 0.447 35 R N 0.237 120.695 120.500 -0.070 0.000 2.092 35 R HA -0.151 4.188 4.340 -0.002 0.000 0.231 35 R C 2.360 178.650 176.300 -0.016 0.000 1.119 35 R CA 2.300 58.383 56.100 -0.028 0.000 0.970 35 R CB -1.315 28.972 30.300 -0.021 0.000 0.864 35 R HN 0.652 nan 8.270 nan 0.000 0.440 36 K N 1.207 121.591 120.400 -0.026 0.000 2.025 36 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 36 K C 2.136 178.740 176.600 0.006 0.000 1.049 36 K CA 1.622 57.899 56.287 -0.017 0.000 0.933 36 K CB -1.010 31.474 32.500 -0.026 0.000 0.714 36 K HN 0.754 nan 8.250 nan 0.000 0.438 37 N N 0.311 119.026 118.700 0.025 0.000 2.149 37 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 37 N C 1.698 177.298 175.510 0.151 0.000 1.019 37 N CA 1.221 54.352 53.050 0.135 0.000 0.857 37 N CB -0.144 38.393 38.487 0.083 0.000 0.997 37 N HN 0.303 nan 8.380 nan 0.000 0.426 38 L N 1.481 122.743 121.223 0.065 0.000 2.191 38 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 38 L C 2.217 179.142 176.870 0.092 0.000 1.103 38 L CA 1.925 56.816 54.840 0.086 0.000 0.769 38 L CB -0.983 41.113 42.059 0.061 0.000 0.908 38 L HN 0.269 nan 8.230 nan 0.000 0.438 39 E N 0.291 120.527 120.200 0.060 0.000 2.047 39 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 39 E C 2.043 178.671 176.600 0.046 0.000 0.987 39 E CA 1.738 58.163 56.400 0.040 0.000 0.799 39 E CB -0.976 28.730 29.700 0.010 0.000 0.752 39 E HN 0.662 nan 8.360 nan 0.000 0.449 40 I N -0.186 120.407 120.570 0.038 0.000 2.151 40 I HA -0.244 3.925 4.170 -0.002 0.000 0.243 40 I C 2.748 178.941 176.117 0.127 0.000 1.080 40 I CA 1.464 62.757 61.300 -0.012 0.000 1.339 40 I CB -0.335 37.556 38.000 -0.181 0.000 1.039 40 I HN 0.281 nan 8.210 nan 0.000 0.409 41 L N 1.702 123.099 121.223 0.291 0.000 2.012 41 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 41 L C 2.864 179.841 176.870 0.178 0.000 1.073 41 L CA 2.782 57.812 54.840 0.316 0.000 0.748 41 L CB -1.035 41.204 42.059 0.300 0.000 0.891 41 L HN 0.214 nan 8.230 nan 0.000 0.431 42 K N -0.368 120.109 120.400 0.127 0.000 2.147 42 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 42 K C 2.074 178.720 176.600 0.078 0.000 1.049 42 K CA 1.634 57.975 56.287 0.091 0.000 0.936 42 K CB -1.769 30.771 32.500 0.068 0.000 0.722 42 K HN 0.614 nan 8.250 nan 0.000 0.446 43 E N 1.512 121.752 120.200 0.067 0.000 2.333 43 E HA -0.128 4.221 4.350 -0.002 0.000 0.198 43 E C 1.258 177.901 176.600 0.071 0.000 1.007 43 E CA 1.149 57.579 56.400 0.050 0.000 0.845 43 E CB -0.408 29.303 29.700 0.018 0.000 0.766 43 E HN 0.722 nan 8.360 nan 0.000 0.507 44 N N -1.245 117.515 118.700 0.100 0.000 2.497 44 N HA 0.172 4.911 4.740 -0.002 0.000 0.284 44 N C 0.961 176.547 175.510 0.127 0.000 1.459 44 N CA 0.073 53.193 53.050 0.117 0.000 0.899 44 N CB 0.912 39.477 38.487 0.131 0.000 1.316 44 N HN 0.303 nan 8.380 nan 0.000 0.500 45 M N 0.330 120.003 119.600 0.121 0.000 2.213 45 M HA -0.106 4.373 4.480 -0.002 0.000 0.263 45 M C 1.954 178.340 176.300 0.143 0.000 1.062 45 M CA 1.745 57.113 55.300 0.113 0.000 1.105 45 M CB -0.536 32.119 32.600 0.092 0.000 1.385 45 M HN 0.328 nan 8.290 nan 0.000 0.417 46 H N -0.877 118.221 119.070 0.047 0.000 2.353 46 H HA -0.157 4.399 4.556 -0.001 0.000 0.300 46 H C 1.367 176.734 175.328 0.066 0.000 1.090 46 H CA 1.764 57.840 56.048 0.047 0.000 1.327 46 H CB 0.319 30.105 29.762 0.041 0.000 1.383 46 H HN 0.381 nan 8.280 nan 0.000 0.508 47 E N 0.583 120.790 120.200 0.011 0.000 2.152 47 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 47 E C 2.183 178.772 176.600 -0.017 0.000 0.983 47 E CA 0.439 56.848 56.400 0.014 0.000 0.818 47 E CB -0.168 29.586 29.700 0.090 0.000 0.758 47 E HN 0.354 nan 8.360 nan 0.000 0.467 48 L N 0.616 121.840 121.223 0.001 0.000 2.083 48 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 48 L C 1.930 178.746 176.870 -0.089 0.000 1.083 48 L CA 1.778 56.588 54.840 -0.050 0.000 0.752 48 L CB -0.111 41.958 42.059 0.017 0.000 0.899 48 L HN 0.089 nan 8.230 nan 0.000 0.433 49 Q N -1.031 118.753 119.800 -0.026 0.000 2.123 49 Q HA -0.097 4.242 4.340 -0.002 0.000 0.199 49 Q C 2.256 178.231 176.000 -0.042 0.000 0.966 49 Q CA 1.457 57.257 55.803 -0.004 0.000 0.845 49 Q CB -0.094 28.688 28.738 0.072 0.000 0.907 49 Q HN 0.528 nan 8.270 nan 0.000 0.439 50 L N -0.707 120.469 121.223 -0.079 0.000 2.056 50 L HA -0.076 4.263 4.340 -0.002 0.000 0.207 50 L C 2.292 178.985 176.870 -0.295 0.000 1.078 50 L CA 1.077 55.883 54.840 -0.058 0.000 0.749 50 L CB -0.570 41.514 42.059 0.042 0.000 0.901 50 L HN 0.338 nan 8.230 nan 0.000 0.433 51 G N -0.606 107.709 108.800 -0.808 0.000 2.422 51 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 51 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 51 G C 1.802 176.365 174.900 -0.561 0.000 1.140 51 G CA 0.923 45.248 45.100 -1.292 0.000 0.775 51 G HN 0.481 nan 8.290 nan 0.000 0.545 52 S N 0.756 116.269 115.700 -0.311 0.000 2.423 52 S HA -0.126 4.343 4.470 -0.002 0.000 0.231 52 S C 2.258 176.806 174.600 -0.087 0.000 1.014 52 S CA 2.127 60.241 58.200 -0.143 0.000 0.965 52 S CB -0.575 62.603 63.200 -0.035 0.000 0.785 52 S HN 0.462 nan 8.310 nan 0.000 0.495 53 T N -2.672 111.850 114.554 -0.053 0.000 3.040 53 T HA 0.162 4.511 4.350 -0.002 0.000 0.252 53 T C 1.547 176.223 174.700 -0.041 0.000 1.064 53 T CA 0.374 62.491 62.100 0.028 0.000 1.110 53 T CB -0.828 68.130 68.868 0.151 0.000 0.921 53 T HN 0.386 nan 8.240 nan 0.000 0.480 54 Y N 3.768 123.978 120.300 -0.149 0.000 2.114 54 Y HA -0.022 4.526 4.550 -0.002 0.000 0.282 54 Y C -1.040 174.742 175.900 -0.198 0.000 1.165 54 Y CA 1.292 59.370 58.100 -0.037 0.000 1.148 54 Y CB -1.281 37.206 38.460 0.043 0.000 0.972 54 Y HN 0.185 nan 8.280 nan 0.000 0.504 55 P HA -0.159 nan 4.420 nan 0.000 0.221 55 P C 0.821 177.732 177.300 -0.647 0.000 1.141 55 P CA 2.101 64.829 63.100 -0.619 0.000 0.794 55 P CB -0.067 30.932 31.700 -1.168 0.000 0.764 56 D N -2.871 117.021 120.400 -0.846 0.000 2.363 56 D HA -0.037 4.602 4.640 -0.002 0.000 0.220 56 D C 0.703 176.367 176.300 -1.059 0.000 0.994 56 D CA 0.873 54.251 54.000 -1.037 0.000 0.890 56 D CB -0.111 40.063 40.800 -1.042 0.000 0.906 56 D HN 0.356 nan 8.370 nan 0.000 0.530 57 Y N -0.605 119.415 120.300 -0.467 0.000 2.626 57 Y HA 0.167 4.716 4.550 -0.001 0.000 0.248 57 Y C 0.344 175.965 175.900 -0.464 0.000 1.147 57 Y CA -0.836 57.035 58.100 -0.382 0.000 1.219 57 Y CB 0.906 39.154 38.460 -0.354 0.000 1.279 57 Y HN -0.274 nan 8.280 nan 0.000 0.541 58 D N 2.573 122.737 120.400 -0.395 0.000 2.317 58 D HA 0.210 4.849 4.640 -0.002 0.000 0.252 58 D C 0.045 176.383 176.300 0.063 0.000 1.174 58 D CA 0.097 54.021 54.000 -0.126 0.000 0.866 58 D CB 0.839 41.679 40.800 0.067 0.000 1.127 58 D HN 0.222 nan 8.370 nan 0.000 0.467 59 K N 3.352 123.816 120.400 0.106 0.000 2.338 59 K HA 0.209 4.528 4.320 -0.002 0.000 0.290 59 K C -0.057 176.613 176.600 0.117 0.000 1.069 59 K CA -0.434 55.918 56.287 0.110 0.000 0.941 59 K CB -0.062 32.495 32.500 0.096 0.000 1.023 59 K HN 0.480 nan 8.250 nan 0.000 0.477 60 N N 0.134 118.907 118.700 0.122 0.000 2.906 60 N HA 0.630 5.369 4.740 -0.002 0.000 0.327 60 N C 0.813 176.335 175.510 0.019 0.000 1.344 60 N CA -0.092 53.026 53.050 0.113 0.000 0.823 60 N CB 1.753 40.394 38.487 0.256 0.000 1.351 60 N HN 0.495 nan 8.380 nan 0.000 0.604 61 A N -0.464 122.298 122.820 -0.097 0.000 2.251 61 A HA 0.115 4.434 4.320 -0.002 0.000 0.209 61 A C -0.371 177.027 177.584 -0.311 0.000 1.187 61 A CA 0.448 52.347 52.037 -0.229 0.000 0.823 61 A CB -0.582 18.199 19.000 -0.365 0.000 0.846 61 A HN 0.534 nan 8.150 nan 0.000 0.486 62 Y N 1.548 121.850 120.300 0.004 0.000 2.802 62 Y HA 0.152 4.701 4.550 -0.002 0.000 0.330 62 Y C 0.835 176.753 175.900 0.029 0.000 1.193 62 Y CA -0.819 57.303 58.100 0.037 0.000 1.427 62 Y CB 0.349 38.865 38.460 0.094 0.000 1.357 62 Y HN 0.460 nan 8.280 nan 0.000 0.501 63 D N 0.700 121.140 120.400 0.066 0.000 2.311 63 D HA -0.188 4.451 4.640 -0.002 0.000 0.212 63 D C 0.717 176.970 176.300 -0.077 0.000 0.972 63 D CA 1.294 55.291 54.000 -0.006 0.000 0.887 63 D CB 0.158 40.938 40.800 -0.033 0.000 0.915 63 D HN 0.492 nan 8.370 nan 0.000 0.497 64 L N -0.932 120.269 121.223 -0.036 0.000 3.431 64 L HA 0.131 4.470 4.340 -0.002 0.000 0.316 64 L C -0.568 176.253 176.870 -0.081 0.000 1.305 64 L CA -0.696 54.036 54.840 -0.179 0.000 0.995 64 L CB 0.374 42.361 42.059 -0.121 0.000 1.411 64 L HN -0.186 nan 8.230 nan 0.000 0.610 65 Y N -1.011 119.276 120.300 -0.022 0.000 3.825 65 Y HA -0.344 4.205 4.550 -0.002 0.000 0.221 65 Y C 1.699 177.680 175.900 0.135 0.000 1.195 65 Y CA 0.541 58.549 58.100 -0.152 0.000 1.699 65 Y CB -2.539 35.723 38.460 -0.331 0.000 1.531 65 Y HN 0.370 nan 8.280 nan 0.000 0.640 66 Q N 0.657 120.641 119.800 0.306 0.000 2.124 66 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 66 Q C 1.873 178.025 176.000 0.253 0.000 0.977 66 Q CA 1.842 57.807 55.803 0.270 0.000 0.850 66 Q CB -0.178 28.728 28.738 0.280 0.000 0.901 66 Q HN 0.687 nan 8.270 nan 0.000 0.429 67 D N -0.861 119.536 120.400 -0.004 0.000 2.378 67 D HA -0.176 4.463 4.640 -0.002 0.000 0.222 67 D C 0.666 177.175 176.300 0.349 0.000 0.980 67 D CA 0.906 54.867 54.000 -0.064 0.000 0.907 67 D CB -0.456 40.052 40.800 -0.487 0.000 0.899 67 D HN 0.517 nan 8.370 nan 0.000 0.527 68 H N -1.289 117.957 119.070 0.293 0.000 2.539 68 H HA 0.163 4.718 4.556 -0.002 0.000 0.267 68 H C -0.098 175.261 175.328 0.051 0.000 0.982 68 H CA -0.170 56.005 56.048 0.211 0.000 1.146 68 H CB 0.184 29.982 29.762 0.059 0.000 1.382 68 H HN 0.084 nan 8.280 nan 0.000 0.577 69 F N -0.232 119.908 119.950 0.316 0.000 2.557 69 F HA 0.357 4.883 4.527 -0.002 0.000 0.336 69 F C -0.718 175.277 175.800 0.324 0.000 1.058 69 F CA -0.976 57.169 58.000 0.242 0.000 0.988 69 F CB 1.572 40.623 39.000 0.085 0.000 1.275 69 F HN -0.020 nan 8.300 nan 0.000 0.488 70 W N 1.916 123.345 121.300 0.215 0.000 4.316 70 W HA 0.201 4.860 4.660 -0.002 0.000 0.283 70 W C -1.994 174.566 176.519 0.069 0.000 1.252 70 W CA -1.206 56.202 57.345 0.106 0.000 1.358 70 W CB 0.604 30.104 29.460 0.066 0.000 1.144 70 W HN 0.368 nan 8.180 nan 0.000 0.466 71 D N 7.902 128.105 120.400 -0.329 0.000 2.393 71 D HA 0.327 4.966 4.640 -0.002 0.000 0.232 71 D C -0.961 174.798 176.300 -0.901 0.000 1.192 71 D CA -1.960 51.771 54.000 -0.447 0.000 0.882 71 D CB 1.740 42.409 40.800 -0.218 0.000 1.038 71 D HN 0.135 nan 8.370 nan 0.000 0.499 72 P HA -0.080 nan 4.420 nan 0.000 0.230 72 P C 0.248 177.218 177.300 -0.550 0.000 1.158 72 P CA 0.604 62.970 63.100 -1.223 0.000 0.769 72 P CB 0.717 31.928 31.700 -0.814 0.000 0.807 73 D N -0.011 120.163 120.400 -0.378 0.000 2.154 73 D HA -0.056 4.583 4.640 -0.002 0.000 0.211 73 D C 2.043 178.251 176.300 -0.152 0.000 0.977 73 D CA 0.365 54.239 54.000 -0.209 0.000 0.869 73 D CB -0.965 39.738 40.800 -0.161 0.000 1.022 73 D HN 0.002 nan 8.370 nan 0.000 0.461 74 I N 1.718 122.200 120.570 -0.147 0.000 2.141 74 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 74 I C 0.228 176.325 176.117 -0.033 0.000 1.035 74 I CA 1.547 62.803 61.300 -0.074 0.000 1.302 74 I CB -0.209 37.758 38.000 -0.055 0.000 1.006 74 I HN -0.082 nan 8.210 nan 0.000 0.413 82 N N -2.753 116.113 118.700 0.276 0.000 3.046 82 N HA 0.367 5.106 4.740 -0.002 0.000 0.243 82 N C 0.325 175.985 175.510 0.250 0.000 1.452 82 N CA -0.196 52.990 53.050 0.227 0.000 0.882 82 N CB 1.133 39.731 38.487 0.185 0.000 1.425 82 N HN 0.407 nan 8.380 nan 0.000 0.517 83 S N -1.117 114.698 115.700 0.192 0.000 2.392 83 S HA -0.246 4.223 4.470 -0.002 0.000 0.232 83 S C 1.235 175.959 174.600 0.207 0.000 1.041 83 S CA 1.052 59.357 58.200 0.175 0.000 1.026 83 S CB -0.909 62.373 63.200 0.135 0.000 0.845 83 S HN 0.669 nan 8.310 nan 0.000 0.465 84 W N 1.573 122.867 121.300 -0.009 0.000 2.342 84 W HA -0.179 4.480 4.660 -0.002 0.000 0.297 84 W C 1.007 177.516 176.519 -0.015 0.000 1.213 84 W CA 1.145 58.425 57.345 -0.109 0.000 1.251 84 W CB -0.399 28.839 29.460 -0.370 0.000 1.136 84 W HN 0.437 nan 8.180 nan 0.000 0.526 85 Y N 0.353 120.853 120.300 0.333 0.000 2.490 85 Y HA 0.045 4.594 4.550 -0.002 0.000 0.281 85 Y C 2.195 178.315 175.900 0.366 0.000 1.174 85 Y CA 0.168 58.464 58.100 0.326 0.000 1.295 85 Y CB -0.282 38.384 38.460 0.344 0.000 1.062 85 Y HN -0.195 nan 8.280 nan 0.000 0.522 86 L N -1.182 120.249 121.223 0.348 0.000 2.492 86 L HA 0.040 4.379 4.340 -0.002 0.000 0.223 86 L C 2.033 178.881 176.870 -0.036 0.000 1.132 86 L CA 0.720 55.711 54.840 0.252 0.000 0.850 86 L CB -0.038 42.090 42.059 0.116 0.000 0.966 86 L HN 0.201 nan 8.230 nan 0.000 0.454 87 A N -2.023 120.799 122.820 0.003 0.000 2.358 87 A HA 0.258 4.577 4.320 -0.002 0.000 0.223 87 A C -0.027 177.461 177.584 -0.161 0.000 1.218 87 A CA 0.051 51.972 52.037 -0.193 0.000 0.942 87 A CB 0.345 19.214 19.000 -0.219 0.000 1.005 87 A HN 0.201 nan 8.150 nan 0.000 0.514 88 Y N -0.106 120.262 120.300 0.112 0.000 2.512 88 Y HA 0.460 5.009 4.550 -0.002 0.000 0.348 88 Y C 0.636 176.838 175.900 0.503 0.000 0.990 88 Y CA -0.744 57.458 58.100 0.168 0.000 1.033 88 Y CB 1.809 40.115 38.460 -0.257 0.000 1.259 88 Y HN 0.106 nan 8.280 nan 0.000 0.461 89 S N 3.172 119.213 115.700 0.567 0.000 2.549 89 S HA 0.394 4.863 4.470 -0.002 0.000 0.283 89 S C -0.313 174.487 174.600 0.334 0.000 1.320 89 S CA -0.583 57.833 58.200 0.359 0.000 1.058 89 S CB -0.172 63.195 63.200 0.279 0.000 0.882 89 S HN 0.510 nan 8.310 nan 0.000 0.498 90 I N 5.005 125.620 120.570 0.075 0.000 2.575 90 I HA 0.287 4.456 4.170 -0.002 0.000 0.285 90 I C -1.733 174.362 176.117 -0.037 0.000 1.085 90 I CA -2.350 58.884 61.300 -0.110 0.000 1.403 90 I CB 0.783 38.589 38.000 -0.324 0.000 1.409 90 I HN 0.547 nan 8.210 nan 0.000 0.557 91 P HA 0.176 nan 4.420 nan 0.000 0.275 91 P C -1.263 176.047 177.300 0.016 0.000 1.228 91 P CA -0.290 62.886 63.100 0.127 0.000 0.786 91 P CB 0.800 32.611 31.700 0.184 0.000 0.927 92 D N 0.328 120.727 120.400 -0.001 0.000 2.348 92 D HA 0.485 5.124 4.640 -0.002 0.000 0.249 92 D C 0.502 176.695 176.300 -0.178 0.000 1.110 92 D CA 0.295 54.187 54.000 -0.179 0.000 0.967 92 D CB 0.668 41.291 40.800 -0.295 0.000 1.139 92 D HN 0.392 nan 8.370 nan 0.000 0.466 93 T N -3.456 110.971 114.554 -0.213 0.000 2.838 93 T HA 0.533 4.882 4.350 -0.002 0.000 0.292 93 T C 1.274 175.843 174.700 -0.218 0.000 1.113 93 T CA -0.713 61.315 62.100 -0.121 0.000 1.008 93 T CB 1.279 70.083 68.868 -0.107 0.000 1.259 93 T HN 0.255 nan 8.240 nan 0.000 0.520 94 G N -0.242 108.530 108.800 -0.046 0.000 2.442 94 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 94 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 94 G C 1.213 175.945 174.900 -0.280 0.000 1.141 94 G CA 0.826 45.921 45.100 -0.007 0.000 0.763 94 G HN 0.798 nan 8.290 nan 0.000 0.554 95 E N 1.149 120.944 120.200 -0.675 0.000 2.015 95 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 95 E C 2.825 179.099 176.600 -0.542 0.000 0.991 95 E CA 1.430 57.309 56.400 -0.868 0.000 0.802 95 E CB -0.632 27.960 29.700 -1.848 0.000 0.759 95 E HN 0.353 nan 8.360 nan 0.000 0.447 96 S N 0.395 115.782 115.700 -0.522 0.000 2.381 96 S HA -0.245 4.224 4.470 -0.002 0.000 0.230 96 S C 1.918 176.271 174.600 -0.411 0.000 1.052 96 S CA 1.810 59.775 58.200 -0.392 0.000 1.068 96 S CB -0.252 62.738 63.200 -0.350 0.000 0.918 96 S HN 0.262 nan 8.310 nan 0.000 0.448 97 Q N 0.651 120.136 119.800 -0.526 0.000 2.119 97 Q HA 0.046 4.385 4.340 -0.002 0.000 0.201 97 Q C 2.414 178.167 176.000 -0.412 0.000 0.972 97 Q CA 1.362 56.763 55.803 -0.671 0.000 0.847 97 Q CB -0.534 27.388 28.738 -1.361 0.000 0.903 97 Q HN 0.699 nan 8.270 nan 0.000 0.433 98 I N 0.486 120.884 120.570 -0.287 0.000 2.151 98 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 98 I C 2.562 178.634 176.117 -0.075 0.000 1.080 98 I CA 1.389 62.604 61.300 -0.142 0.000 1.339 98 I CB -0.354 37.537 38.000 -0.182 0.000 1.039 98 I HN 0.169 nan 8.210 nan 0.000 0.409 99 R N 0.561 121.003 120.500 -0.096 0.000 2.096 99 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 99 R C 2.396 178.623 176.300 -0.122 0.000 1.127 99 R CA 1.259 57.365 56.100 0.011 0.000 0.968 99 R CB -0.176 30.100 30.300 -0.040 0.000 0.861 99 R HN 0.340 nan 8.270 nan 0.000 0.440 100 K N -0.137 120.084 120.400 -0.299 0.000 2.031 100 K HA -0.100 4.218 4.320 -0.002 0.000 0.205 100 K C 1.686 177.961 176.600 -0.543 0.000 1.049 100 K CA 1.225 57.222 56.287 -0.484 0.000 0.939 100 K CB -0.006 32.066 32.500 -0.713 0.000 0.717 100 K HN 0.004 nan 8.250 nan 0.000 0.438 101 F N 1.256 121.005 119.950 -0.335 0.000 2.325 101 F HA -0.032 4.494 4.527 -0.001 0.000 0.299 101 F C 2.529 178.180 175.800 -0.248 0.000 1.090 101 F CA 0.752 58.563 58.000 -0.314 0.000 1.392 101 F CB -0.233 38.651 39.000 -0.193 0.000 1.053 101 F HN 0.020 nan 8.300 nan 0.000 0.521 102 S N -0.157 115.516 115.700 -0.046 0.000 2.368 102 S HA -0.136 4.333 4.470 -0.002 0.000 0.224 102 S C 2.409 176.916 174.600 -0.156 0.000 1.029 102 S CA 0.964 59.095 58.200 -0.116 0.000 0.988 102 S CB -0.584 62.550 63.200 -0.110 0.000 0.838 102 S HN 0.348 nan 8.310 nan 0.000 0.462 103 A N 1.481 124.190 122.820 -0.186 0.000 1.902 103 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 103 A C 2.094 179.610 177.584 -0.112 0.000 1.181 103 A CA 1.197 53.139 52.037 -0.159 0.000 0.623 103 A CB -0.707 18.180 19.000 -0.189 0.000 0.818 103 A HN 0.458 nan 8.150 nan 0.000 0.443 104 L N -0.999 120.079 121.223 -0.242 0.000 2.056 104 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 104 L C 3.129 179.997 176.870 -0.003 0.000 1.078 104 L CA 0.930 55.569 54.840 -0.336 0.000 0.749 104 L CB -0.634 40.816 42.059 -1.014 0.000 0.901 104 L HN 0.443 nan 8.230 nan 0.000 0.433 105 A N 0.267 123.139 122.820 0.087 0.000 1.883 105 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 105 A C 2.403 180.276 177.584 0.482 0.000 1.186 105 A CA 1.680 53.894 52.037 0.296 0.000 0.624 105 A CB -0.525 18.464 19.000 -0.018 0.000 0.822 105 A HN 0.306 nan 8.150 nan 0.000 0.444 106 R N -2.332 118.404 120.500 0.393 0.000 2.081 106 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 106 R C 2.190 178.652 176.300 0.270 0.000 1.131 106 R CA 1.697 57.988 56.100 0.318 0.000 0.960 106 R CB -0.544 29.813 30.300 0.096 0.000 0.856 106 R HN 0.722 nan 8.270 nan 0.000 0.436 107 Y N 2.147 122.519 120.300 0.120 0.000 2.097 107 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 107 Y C 2.186 178.171 175.900 0.142 0.000 1.152 107 Y CA 1.642 59.796 58.100 0.089 0.000 1.136 107 Y CB -0.064 38.410 38.460 0.024 0.000 0.975 107 Y HN -0.043 nan 8.280 nan 0.000 0.498 108 E N -0.343 119.978 120.200 0.202 0.000 2.110 108 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 108 E C 2.087 178.691 176.600 0.006 0.000 0.988 108 E CA 1.193 57.648 56.400 0.092 0.000 0.804 108 E CB -0.921 28.972 29.700 0.322 0.000 0.745 108 E HN 0.697 nan 8.360 nan 0.000 0.458 109 W N 1.711 123.022 121.300 0.019 0.000 2.378 109 W HA -0.265 4.394 4.660 -0.002 0.000 0.313 109 W C 2.424 178.891 176.519 -0.087 0.000 1.197 109 W CA 2.686 60.048 57.345 0.029 0.000 1.304 109 W CB -0.456 29.137 29.460 0.222 0.000 1.148 109 W HN 0.177 nan 8.180 nan 0.000 0.494 110 Q N 1.419 121.339 119.800 0.199 0.000 2.308 110 Q HA -0.245 4.094 4.340 -0.002 0.000 0.209 110 Q C 1.877 177.827 176.000 -0.084 0.000 0.985 110 Q CA 2.466 58.310 55.803 0.068 0.000 0.881 110 Q CB -0.983 27.761 28.738 0.009 0.000 0.917 110 Q HN 0.699 nan 8.270 nan 0.000 0.443 111 R N -3.563 116.809 120.500 -0.215 0.000 2.508 111 R HA 0.516 4.855 4.340 -0.002 0.000 0.300 111 R C 1.456 177.562 176.300 -0.323 0.000 0.970 111 R CA 0.634 56.581 56.100 -0.255 0.000 1.102 111 R CB 0.447 30.558 30.300 -0.316 0.000 1.246 111 R HN 0.503 nan 8.270 nan 0.000 0.539 112 G N 1.226 109.705 108.800 -0.535 0.000 2.612 112 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.200 112 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.200 112 G C -0.340 173.949 174.900 -1.019 0.000 1.053 112 G CA -0.187 44.434 45.100 -0.798 0.000 0.707 112 G HN 0.290 nan 8.290 nan 0.000 0.497 113 N N 1.466 119.825 118.700 -0.569 0.000 2.454 113 N HA 0.279 5.018 4.740 -0.002 0.000 0.285 113 N C 1.000 176.270 175.510 -0.401 0.000 1.233 113 N CA -0.057 52.760 53.050 -0.388 0.000 1.036 113 N CB -0.255 38.130 38.487 -0.170 0.000 1.423 113 N HN 0.430 nan 8.380 nan 0.000 0.495 114 Y N 1.950 122.082 120.300 -0.281 0.000 2.337 114 Y HA -0.061 4.488 4.550 -0.002 0.000 0.293 114 Y C 2.377 178.204 175.900 -0.121 0.000 1.123 114 Y CA 1.449 59.304 58.100 -0.408 0.000 1.201 114 Y CB -0.636 37.433 38.460 -0.651 0.000 1.011 114 Y HN 0.505 nan 8.280 nan 0.000 0.545 115 K N 0.679 121.099 120.400 0.033 0.000 2.002 115 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 115 K C 2.039 178.661 176.600 0.037 0.000 1.048 115 K CA 1.906 58.217 56.287 0.039 0.000 0.930 115 K CB -1.116 31.380 32.500 -0.007 0.000 0.714 115 K HN 0.533 nan 8.250 nan 0.000 0.438 116 Q N -0.889 118.893 119.800 -0.030 0.000 2.172 116 Q HA 0.065 4.404 4.340 -0.002 0.000 0.200 116 Q C 2.377 178.396 176.000 0.032 0.000 0.964 116 Q CA 1.127 56.870 55.803 -0.099 0.000 0.855 116 Q CB -0.251 28.359 28.738 -0.213 0.000 0.918 116 Q HN 0.572 nan 8.270 nan 0.000 0.444 117 A N 0.238 123.177 122.820 0.198 0.000 1.873 117 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 117 A C 2.232 180.055 177.584 0.399 0.000 1.193 117 A CA 2.189 54.491 52.037 0.441 0.000 0.629 117 A CB -1.247 18.125 19.000 0.619 0.000 0.826 117 A HN 0.505 nan 8.150 nan 0.000 0.447 118 T N -0.980 113.795 114.554 0.369 0.000 2.720 118 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 118 T C 1.605 176.367 174.700 0.104 0.000 1.037 118 T CA 1.545 63.799 62.100 0.256 0.000 1.144 118 T CB -0.428 68.602 68.868 0.270 0.000 0.864 118 T HN 0.459 nan 8.240 nan 0.000 0.444 119 F N 0.776 120.694 119.950 -0.052 0.000 2.095 119 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 119 F C 2.099 177.816 175.800 -0.138 0.000 1.104 119 F CA 1.239 59.143 58.000 -0.160 0.000 1.232 119 F CB -0.373 38.453 39.000 -0.291 0.000 0.987 119 F HN 0.080 nan 8.300 nan 0.000 0.475 120 Y N -0.071 120.302 120.300 0.121 0.000 2.128 120 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 120 Y C 2.292 178.087 175.900 -0.175 0.000 1.154 120 Y CA 1.527 59.632 58.100 0.009 0.000 1.149 120 Y CB -1.313 37.254 38.460 0.179 0.000 0.976 120 Y HN 0.177 nan 8.280 nan 0.000 0.505 121 L N 0.034 121.250 121.223 -0.012 0.000 2.012 121 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 121 L C 2.483 179.222 176.870 -0.219 0.000 1.073 121 L CA 2.328 57.027 54.840 -0.234 0.000 0.748 121 L CB -1.281 40.485 42.059 -0.489 0.000 0.891 121 L HN 0.213 nan 8.230 nan 0.000 0.431 122 G N -1.247 107.415 108.800 -0.229 0.000 2.469 122 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.220 122 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.220 122 G C 1.465 176.181 174.900 -0.307 0.000 1.136 122 G CA 0.944 45.892 45.100 -0.254 0.000 0.759 122 G HN 0.562 nan 8.290 nan 0.000 0.562 123 E N 0.448 120.372 120.200 -0.459 0.000 2.077 123 E HA -0.068 4.280 4.350 -0.002 0.000 0.193 123 E C 3.010 179.444 176.600 -0.278 0.000 0.989 123 E CA 0.732 56.789 56.400 -0.571 0.000 0.800 123 E CB -0.211 28.818 29.700 -1.119 0.000 0.746 123 E HN 0.413 nan 8.360 nan 0.000 0.452 124 A N 1.408 124.134 122.820 -0.157 0.000 1.908 124 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 124 A C 2.117 179.712 177.584 0.019 0.000 1.181 124 A CA 1.459 53.523 52.037 0.045 0.000 0.627 124 A CB -0.341 18.641 19.000 -0.030 0.000 0.818 124 A HN 0.139 nan 8.150 nan 0.000 0.445 125 M N -1.204 118.365 119.600 -0.051 0.000 2.374 125 M HA -0.069 4.410 4.480 -0.002 0.000 0.264 125 M C 1.800 178.142 176.300 0.070 0.000 1.067 125 M CA 1.599 56.909 55.300 0.017 0.000 1.103 125 M CB -1.596 31.008 32.600 0.007 0.000 1.402 125 M HN 0.783 nan 8.290 nan 0.000 0.444 126 H N -0.135 118.851 119.070 -0.140 0.000 2.321 126 H HA -0.196 4.359 4.556 -0.002 0.000 0.300 126 H C 1.693 176.844 175.328 -0.295 0.000 1.087 126 H CA 2.282 58.123 56.048 -0.345 0.000 1.319 126 H CB -0.107 29.217 29.762 -0.730 0.000 1.379 126 H HN 0.280 nan 8.280 nan 0.000 0.501 127 Y N -0.959 119.309 120.300 -0.052 0.000 2.181 127 Y HA -0.187 4.362 4.550 -0.002 0.000 0.288 127 Y C 2.438 178.278 175.900 -0.100 0.000 1.146 127 Y CA 1.387 59.418 58.100 -0.115 0.000 1.164 127 Y CB -0.719 37.676 38.460 -0.109 0.000 0.982 127 Y HN 0.291 nan 8.280 nan 0.000 0.515 128 F N 0.586 120.525 119.950 -0.019 0.000 2.069 128 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 128 F C 2.399 178.186 175.800 -0.023 0.000 1.113 128 F CA 1.708 59.684 58.000 -0.040 0.000 1.214 128 F CB -0.957 37.984 39.000 -0.098 0.000 0.978 128 F HN 0.008 nan 8.300 nan 0.000 0.474 129 G N -0.192 108.504 108.800 -0.173 0.000 2.503 129 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.221 129 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.221 129 G C 1.359 176.077 174.900 -0.303 0.000 1.131 129 G CA 1.316 46.322 45.100 -0.156 0.000 0.756 129 G HN 0.392 nan 8.290 nan 0.000 0.572 130 D N 0.301 120.451 120.400 -0.417 0.000 2.183 130 D HA -0.055 4.584 4.640 -0.002 0.000 0.203 130 D C 2.615 178.577 176.300 -0.563 0.000 0.969 130 D CA 0.740 54.310 54.000 -0.716 0.000 0.842 130 D CB -0.172 40.228 40.800 -0.666 0.000 0.957 130 D HN 0.603 nan 8.370 nan 0.000 0.484 131 I N -2.377 118.001 120.570 -0.319 0.000 3.428 131 I HA 0.043 4.212 4.170 -0.002 0.000 0.286 131 I C 1.229 177.212 176.117 -0.224 0.000 1.287 131 I CA 0.868 62.097 61.300 -0.119 0.000 1.396 131 I CB 0.119 38.217 38.000 0.163 0.000 1.062 131 I HN -0.299 nan 8.210 nan 0.000 0.471 132 D N 2.140 122.282 120.400 -0.430 0.000 2.350 132 D HA 0.021 4.660 4.640 -0.002 0.000 0.213 132 D C 0.983 177.139 176.300 -0.239 0.000 1.031 132 D CA 0.503 54.312 54.000 -0.319 0.000 0.861 132 D CB 0.326 40.852 40.800 -0.457 0.000 0.926 132 D HN 0.481 nan 8.370 nan 0.000 0.520 133 T N -1.680 112.534 114.554 -0.567 0.000 2.748 133 T HA 0.147 4.496 4.350 -0.002 0.000 0.304 133 T C -1.808 172.633 174.700 -0.432 0.000 1.041 133 T CA -1.078 60.514 62.100 -0.847 0.000 1.033 133 T CB 1.502 69.591 68.868 -1.298 0.000 0.995 133 T HN -0.219 nan 8.240 nan 0.000 0.536 134 P HA 0.080 nan 4.420 nan 0.000 0.219 134 P C 0.832 177.903 177.300 -0.382 0.000 1.154 134 P CA 0.823 63.700 63.100 -0.372 0.000 0.826 134 P CB -0.092 31.269 31.700 -0.565 0.000 0.795 135 Y N -1.690 118.369 120.300 -0.401 0.000 2.420 135 Y HA -0.042 4.507 4.550 -0.002 0.000 0.292 135 Y C 2.637 178.433 175.900 -0.173 0.000 1.119 135 Y CA 1.072 58.956 58.100 -0.360 0.000 1.229 135 Y CB -0.917 37.226 38.460 -0.529 0.000 1.026 135 Y HN 0.173 nan 8.280 nan 0.000 0.554 136 H N -0.816 118.123 119.070 -0.219 0.000 2.333 136 H HA -0.037 4.518 4.556 -0.002 0.000 0.302 136 H C -0.723 174.600 175.328 -0.007 0.000 1.075 136 H CA 1.174 57.126 56.048 -0.160 0.000 1.348 136 H CB -1.213 28.258 29.762 -0.484 0.000 1.393 136 H HN 0.241 nan 8.280 nan 0.000 0.509 137 P HA -0.058 nan 4.420 nan 0.000 0.219 137 P C 1.139 178.373 177.300 -0.109 0.000 1.150 137 P CA 1.374 64.446 63.100 -0.046 0.000 0.814 137 P CB -0.008 31.636 31.700 -0.093 0.000 0.787 138 A N -1.055 121.647 122.820 -0.198 0.000 2.238 138 A HA 0.038 4.357 4.320 -0.002 0.000 0.208 138 A C 0.807 178.245 177.584 -0.243 0.000 1.177 138 A CA 0.424 52.278 52.037 -0.305 0.000 0.804 138 A CB -1.361 17.178 19.000 -0.769 0.000 0.823 138 A HN 0.097 nan 8.150 nan 0.000 0.482 139 N N -1.513 117.143 118.700 -0.073 0.000 2.735 139 N HA -0.135 4.604 4.740 -0.002 0.000 0.248 139 N C -0.758 174.682 175.510 -0.117 0.000 1.083 139 N CA 0.944 53.992 53.050 -0.002 0.000 0.703 139 N CB -1.609 36.849 38.487 -0.049 0.000 1.005 139 N HN 0.177 nan 8.380 nan 0.000 0.550 140 V N 1.230 121.084 119.914 -0.099 0.000 2.304 140 V HA 0.322 4.441 4.120 -0.002 0.000 0.269 140 V C 1.167 177.398 176.094 0.229 0.000 1.036 140 V CA -0.141 62.130 62.300 -0.048 0.000 0.840 140 V CB 0.810 32.496 31.823 -0.227 0.000 1.036 140 V HN 0.399 nan 8.190 nan 0.000 0.466 141 T N 2.164 116.722 114.554 0.006 0.000 2.788 141 T HA 0.479 4.828 4.350 -0.002 0.000 0.287 141 T C 1.493 176.203 174.700 0.016 0.000 1.007 141 T CA 0.083 62.153 62.100 -0.051 0.000 1.005 141 T CB 1.534 70.194 68.868 -0.346 0.000 1.012 141 T HN 0.634 nan 8.240 nan 0.000 0.530 142 A N 0.482 123.180 122.820 -0.203 0.000 2.070 142 A HA 0.054 4.373 4.320 -0.002 0.000 0.220 142 A C 2.228 179.783 177.584 -0.048 0.000 1.159 142 A CA 1.384 53.329 52.037 -0.153 0.000 0.656 142 A CB -1.105 17.744 19.000 -0.251 0.000 0.800 142 A HN 0.705 nan 8.150 nan 0.000 0.453 143 V N 0.023 119.895 119.914 -0.071 0.000 2.273 143 V HA -0.174 3.945 4.120 -0.002 0.000 0.242 143 V C 2.136 178.227 176.094 -0.004 0.000 1.035 143 V CA 1.892 64.167 62.300 -0.042 0.000 1.013 143 V CB -0.779 31.001 31.823 -0.072 0.000 0.652 143 V HN 0.442 nan 8.190 nan 0.000 0.452 144 D N 0.167 120.559 120.400 -0.014 0.000 2.220 144 D HA -0.108 4.531 4.640 -0.002 0.000 0.198 144 D C 1.081 177.432 176.300 0.086 0.000 1.001 144 D CA 1.806 55.815 54.000 0.015 0.000 0.875 144 D CB 0.061 40.851 40.800 -0.016 0.000 0.921 144 D HN 0.463 nan 8.370 nan 0.000 0.454 145 S N -2.925 112.857 115.700 0.137 0.000 2.543 145 S HA 0.520 4.989 4.470 -0.002 0.000 0.274 145 S C -0.168 174.554 174.600 0.203 0.000 1.149 145 S CA -0.060 58.264 58.200 0.206 0.000 0.866 145 S CB 1.548 64.945 63.200 0.329 0.000 1.111 145 S HN -0.040 nan 8.310 nan 0.000 0.457 146 A N 2.377 125.318 122.820 0.202 0.000 2.206 146 A HA 0.329 4.648 4.320 -0.002 0.000 0.211 146 A C 1.799 179.517 177.584 0.224 0.000 1.158 146 A CA 1.254 53.401 52.037 0.183 0.000 0.761 146 A CB -0.932 18.172 19.000 0.174 0.000 0.801 146 A HN 1.170 nan 8.150 nan 0.000 0.473 147 G N -1.286 107.687 108.800 0.288 0.000 2.464 147 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.217 147 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.217 147 G C 1.292 175.988 174.900 -0.339 0.000 1.138 147 G CA 1.021 46.295 45.100 0.289 0.000 0.793 147 G HN 0.767 nan 8.290 nan 0.000 0.539 148 H N 0.129 118.800 119.070 -0.665 0.000 2.265 148 H HA -0.152 4.403 4.556 -0.002 0.000 0.293 148 H C 2.535 177.585 175.328 -0.463 0.000 1.089 148 H CA 2.191 57.640 56.048 -0.998 0.000 1.244 148 H CB 0.149 29.721 29.762 -0.316 0.000 1.355 148 H HN 0.160 nan 8.280 nan 0.000 0.485 149 V N 0.131 120.087 119.914 0.070 0.000 2.407 149 V HA -0.103 4.016 4.120 -0.002 0.000 0.245 149 V C 2.768 178.928 176.094 0.109 0.000 1.041 149 V CA 2.091 64.458 62.300 0.111 0.000 1.040 149 V CB -1.094 30.784 31.823 0.092 0.000 0.671 149 V HN 0.652 nan 8.190 nan 0.000 0.455 150 K N 0.163 120.658 120.400 0.157 0.000 2.097 150 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 150 K C 1.981 178.744 176.600 0.272 0.000 1.049 150 K CA 1.935 58.397 56.287 0.292 0.000 0.933 150 K CB -0.964 31.813 32.500 0.462 0.000 0.717 150 K HN 0.513 nan 8.250 nan 0.000 0.442 151 F N 1.560 121.371 119.950 -0.233 0.000 2.098 151 F HA 0.010 4.536 4.527 -0.001 0.000 0.294 151 F C 2.295 178.000 175.800 -0.158 0.000 1.107 151 F CA 1.738 59.379 58.000 -0.598 0.000 1.234 151 F CB 0.072 38.376 39.000 -1.161 0.000 1.002 151 F HN 0.355 nan 8.300 nan 0.000 0.472 152 E N -0.551 119.579 120.200 -0.117 0.000 2.219 152 E HA -0.203 4.146 4.350 -0.002 0.000 0.198 152 E C 1.980 178.578 176.600 -0.003 0.000 0.998 152 E CA 1.701 58.075 56.400 -0.044 0.000 0.818 152 E CB -0.206 29.516 29.700 0.038 0.000 0.741 152 E HN 0.437 nan 8.360 nan 0.000 0.477 153 T N 0.409 114.981 114.554 0.031 0.000 2.852 153 T HA -0.087 4.262 4.350 -0.002 0.000 0.256 153 T C 1.440 176.185 174.700 0.075 0.000 1.038 153 T CA 0.652 62.798 62.100 0.075 0.000 1.141 153 T CB -0.365 68.579 68.868 0.126 0.000 0.869 153 T HN 0.242 nan 8.240 nan 0.000 0.439 154 F N 2.612 122.535 119.950 -0.045 0.000 2.087 154 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 154 F C 2.334 178.066 175.800 -0.113 0.000 1.100 154 F CA 1.604 59.588 58.000 -0.027 0.000 1.226 154 F CB -0.425 38.596 39.000 0.036 0.000 0.983 154 F HN 0.146 nan 8.300 nan 0.000 0.479 155 A N -0.606 122.149 122.820 -0.108 0.000 2.066 155 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 155 A C 1.958 179.453 177.584 -0.150 0.000 1.157 155 A CA 1.394 53.313 52.037 -0.197 0.000 0.670 155 A CB -0.782 18.051 19.000 -0.278 0.000 0.804 155 A HN 0.550 nan 8.150 nan 0.000 0.453 156 E N 0.604 120.748 120.200 -0.094 0.000 2.031 156 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 156 E C 1.959 178.506 176.600 -0.088 0.000 0.994 156 E CA 2.149 58.510 56.400 -0.065 0.000 0.800 156 E CB -0.464 29.234 29.700 -0.005 0.000 0.752 156 E HN 0.548 nan 8.360 nan 0.000 0.447 157 E N 0.643 120.781 120.200 -0.102 0.000 2.472 157 E HA -0.082 4.267 4.350 -0.002 0.000 0.200 157 E C 1.786 178.286 176.600 -0.167 0.000 1.046 157 E CA 1.243 57.577 56.400 -0.111 0.000 0.871 157 E CB -0.509 29.137 29.700 -0.090 0.000 0.806 157 E HN 0.277 nan 8.360 nan 0.000 0.533 158 R N -1.051 119.326 120.500 -0.205 0.000 2.509 158 R HA 0.103 4.442 4.340 -0.002 0.000 0.297 158 R C 2.227 178.424 176.300 -0.171 0.000 0.951 158 R CA 0.553 56.510 56.100 -0.238 0.000 1.103 158 R CB 0.390 30.511 30.300 -0.297 0.000 1.283 158 R HN 0.467 nan 8.270 nan 0.000 0.534 159 K N 1.172 121.517 120.400 -0.092 0.000 2.127 159 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 159 K C 1.120 177.663 176.600 -0.096 0.000 1.047 159 K CA 1.594 57.843 56.287 -0.064 0.000 0.927 159 K CB -0.106 32.314 32.500 -0.134 0.000 0.716 159 K HN 0.036 nan 8.250 nan 0.000 0.450 160 E N 1.756 121.873 120.200 -0.138 0.000 2.058 160 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 160 E C 2.118 178.608 176.600 -0.183 0.000 0.997 160 E CA 1.950 58.268 56.400 -0.137 0.000 0.801 160 E CB -0.363 29.263 29.700 -0.123 0.000 0.746 160 E HN 0.794 nan 8.360 nan 0.000 0.450 161 Q N -0.383 119.225 119.800 -0.320 0.000 2.515 161 Q HA -0.071 4.268 4.340 -0.002 0.000 0.212 161 Q C 0.398 176.110 176.000 -0.481 0.000 0.970 161 Q CA 0.724 56.282 55.803 -0.407 0.000 0.941 161 Q CB -0.164 28.282 28.738 -0.487 0.000 0.998 161 Q HN 0.329 nan 8.270 nan 0.000 0.518 162 Y N 0.752 120.985 120.300 -0.112 0.000 2.612 162 Y HA 0.348 4.897 4.550 -0.002 0.000 0.250 162 Y C 0.072 175.900 175.900 -0.120 0.000 1.175 162 Y CA -0.885 57.145 58.100 -0.116 0.000 1.205 162 Y CB 0.549 38.915 38.460 -0.157 0.000 1.201 162 Y HN -0.067 nan 8.280 nan 0.000 0.532 163 K N 2.128 122.523 120.400 -0.009 0.000 2.319 163 K HA 0.379 4.698 4.320 -0.002 0.000 0.265 163 K C -0.109 176.483 176.600 -0.014 0.000 1.000 163 K CA -0.072 56.198 56.287 -0.028 0.000 0.943 163 K CB 0.919 33.392 32.500 -0.044 0.000 0.950 163 K HN 0.294 nan 8.250 nan 0.000 0.485 164 I N -2.372 118.188 120.570 -0.016 0.000 2.619 164 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 164 I C 0.343 176.460 176.117 -0.001 0.000 1.100 164 I CA -0.658 60.638 61.300 -0.008 0.000 1.043 164 I CB 1.991 39.985 38.000 -0.010 0.000 1.239 164 I HN 0.613 nan 8.210 nan 0.000 0.420 165 N N 3.087 121.789 118.700 0.003 0.000 2.415 165 N HA 0.121 4.860 4.740 -0.002 0.000 0.176 165 N C 0.725 176.249 175.510 0.024 0.000 1.042 165 N CA 1.146 54.202 53.050 0.011 0.000 0.902 165 N CB 0.341 38.832 38.487 0.006 0.000 0.986 165 N HN 0.841 nan 8.380 nan 0.000 0.447 166 T N -3.058 111.509 114.554 0.022 0.000 2.894 166 T HA 0.593 4.942 4.350 -0.002 0.000 0.309 166 T C 0.670 175.382 174.700 0.020 0.000 1.208 166 T CA 0.358 62.481 62.100 0.038 0.000 1.016 166 T CB 1.357 70.242 68.868 0.028 0.000 1.192 166 T HN 0.353 nan 8.240 nan 0.000 0.491 167 A N 1.427 124.277 122.820 0.050 0.000 2.066 167 A HA 0.454 4.773 4.320 -0.002 0.000 0.218 167 A C 1.818 179.331 177.584 -0.120 0.000 1.157 167 A CA 1.755 53.732 52.037 -0.100 0.000 0.670 167 A CB -1.042 17.858 19.000 -0.166 0.000 0.804 167 A HN 2.045 nan 8.150 nan 0.000 0.453 168 G N -2.763 106.033 108.800 -0.006 0.000 2.307 168 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.210 168 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.210 168 G C 0.425 175.350 174.900 0.041 0.000 1.005 168 G CA 0.067 45.164 45.100 -0.005 0.000 0.634 168 G HN 0.700 nan 8.290 nan 0.000 0.496 169 C N 0.876 120.242 119.300 0.110 0.000 2.589 169 C HA 0.929 5.387 4.460 -0.002 0.000 0.409 169 C C 0.522 175.593 174.990 0.135 0.000 1.851 169 C CA -0.674 58.442 59.018 0.164 0.000 1.823 169 C CB 1.537 29.445 27.740 0.281 0.000 1.985 169 C HN 0.452 nan 8.230 nan 0.000 0.472 170 K N -0.073 120.369 120.400 0.069 0.000 2.395 170 K HA 0.358 4.677 4.320 -0.002 0.000 0.245 170 K C 0.744 177.207 176.600 -0.229 0.000 1.017 170 K CA -0.342 55.881 56.287 -0.107 0.000 0.852 170 K CB 1.180 33.642 32.500 -0.064 0.000 1.311 170 K HN 0.595 nan 8.250 nan 0.000 0.452 171 T N 0.884 115.181 114.554 -0.430 0.000 2.897 171 T HA -0.186 4.163 4.350 -0.002 0.000 0.271 171 T C 1.736 176.355 174.700 -0.135 0.000 1.084 171 T CA 2.108 63.926 62.100 -0.469 0.000 1.123 171 T CB -0.361 68.311 68.868 -0.327 0.000 0.865 171 T HN 0.778 nan 8.240 nan 0.000 0.496 172 N N 0.859 119.520 118.700 -0.064 0.000 2.376 172 N HA 0.221 4.960 4.740 -0.002 0.000 0.177 172 N C 1.187 176.712 175.510 0.026 0.000 1.024 172 N CA 1.120 54.167 53.050 -0.004 0.000 0.893 172 N CB -0.554 37.932 38.487 -0.003 0.000 0.980 172 N HN 0.756 nan 8.380 nan 0.000 0.439 173 E N -0.135 120.094 120.200 0.048 0.000 3.136 173 E HA 0.683 5.032 4.350 -0.002 0.000 0.271 173 E C 1.798 178.472 176.600 0.122 0.000 1.454 173 E CA 0.217 56.669 56.400 0.086 0.000 1.194 173 E CB -0.569 29.192 29.700 0.101 0.000 1.175 173 E HN 0.762 nan 8.360 nan 0.000 0.726 174 A N -0.850 122.049 122.820 0.131 0.000 1.832 174 A HA 0.083 4.402 4.320 -0.002 0.000 0.214 174 A C 2.147 179.815 177.584 0.141 0.000 1.200 174 A CA 2.086 54.192 52.037 0.114 0.000 0.610 174 A CB -0.808 18.252 19.000 0.100 0.000 0.842 174 A HN 1.068 nan 8.150 nan 0.000 0.444 175 F N -0.397 119.572 119.950 0.031 0.000 2.111 175 F HA -0.298 4.228 4.527 -0.002 0.000 0.300 175 F C 1.956 177.710 175.800 -0.078 0.000 1.088 175 F CA 2.167 60.146 58.000 -0.034 0.000 1.243 175 F CB -0.449 38.486 39.000 -0.109 0.000 0.996 175 F HN 0.327 nan 8.300 nan 0.000 0.483 176 Y N -0.285 119.962 120.300 -0.088 0.000 2.523 176 Y HA -0.004 4.544 4.550 -0.002 0.000 0.279 176 Y C 2.352 178.113 175.900 -0.232 0.000 1.139 176 Y CA 1.083 58.986 58.100 -0.329 0.000 1.296 176 Y CB -0.410 37.785 38.460 -0.442 0.000 1.045 176 Y HN 0.175 nan 8.280 nan 0.000 0.538 177 T N -4.568 109.981 114.554 -0.008 0.000 3.015 177 T HA -0.007 4.342 4.350 -0.002 0.000 0.250 177 T C 1.262 175.913 174.700 -0.083 0.000 1.057 177 T CA 0.418 62.505 62.100 -0.022 0.000 1.066 177 T CB 0.017 68.887 68.868 0.003 0.000 0.959 177 T HN 0.120 nan 8.240 nan 0.000 0.488 178 D N 1.694 122.039 120.400 -0.092 0.000 2.178 178 D HA 0.070 4.709 4.640 -0.002 0.000 0.202 178 D C 2.004 178.184 176.300 -0.201 0.000 0.974 178 D CA 0.692 54.638 54.000 -0.090 0.000 0.841 178 D CB -0.071 40.713 40.800 -0.026 0.000 0.953 178 D HN 0.390 nan 8.370 nan 0.000 0.478 179 I N 0.844 121.235 120.570 -0.297 0.000 2.264 179 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 179 I C 2.283 177.894 176.117 -0.843 0.000 1.111 179 I CA 0.929 61.832 61.300 -0.663 0.000 1.382 179 I CB -0.065 37.637 38.000 -0.496 0.000 1.060 179 I HN -0.024 nan 8.210 nan 0.000 0.418 180 L N 0.265 121.212 121.223 -0.461 0.000 2.375 180 L HA -0.071 4.268 4.340 -0.002 0.000 0.215 180 L C 3.034 179.716 176.870 -0.313 0.000 1.108 180 L CA 0.620 55.200 54.840 -0.433 0.000 0.830 180 L CB -0.832 40.990 42.059 -0.396 0.000 0.959 180 L HN 0.162 nan 8.230 nan 0.000 0.457 181 K N 0.275 120.530 120.400 -0.242 0.000 2.059 181 K HA -0.197 4.122 4.320 -0.002 0.000 0.212 181 K C 1.188 177.712 176.600 -0.127 0.000 1.050 181 K CA 1.715 57.916 56.287 -0.144 0.000 0.927 181 K CB -0.917 31.529 32.500 -0.090 0.000 0.714 181 K HN 0.261 nan 8.250 nan 0.000 0.447 182 N N 0.635 119.242 118.700 -0.155 0.000 2.422 182 N HA 0.222 4.961 4.740 -0.002 0.000 0.264 182 N C 1.037 176.497 175.510 -0.082 0.000 1.063 182 N CA 0.698 53.702 53.050 -0.076 0.000 0.959 182 N CB 1.564 40.057 38.487 0.011 0.000 1.087 182 N HN 0.440 nan 8.380 nan 0.000 0.483 183 K N 2.135 122.514 120.400 -0.035 0.000 2.288 183 K HA -0.074 4.245 4.320 -0.002 0.000 0.201 183 K C 0.413 177.033 176.600 0.034 0.000 1.048 183 K CA 0.935 57.212 56.287 -0.018 0.000 0.956 183 K CB -0.214 32.279 32.500 -0.011 0.000 0.746 183 K HN 0.656 nan 8.250 nan 0.000 0.461 184 D N -0.811 119.625 120.400 0.059 0.000 2.347 184 D HA 0.226 4.865 4.640 -0.002 0.000 0.235 184 D C 0.513 176.920 176.300 0.178 0.000 1.149 184 D CA -1.087 52.979 54.000 0.110 0.000 0.850 184 D CB 0.084 40.936 40.800 0.087 0.000 1.061 184 D HN 0.214 nan 8.370 nan 0.000 0.487 185 F N 4.481 124.490 119.950 0.098 0.000 2.075 185 F HA -0.207 4.319 4.527 -0.002 0.000 0.297 185 F C 1.677 177.620 175.800 0.238 0.000 1.113 185 F CA 1.344 59.463 58.000 0.199 0.000 1.218 185 F CB -0.014 39.077 39.000 0.151 0.000 0.984 185 F HN 0.337 nan 8.300 nan 0.000 0.472 186 N N 0.855 119.729 118.700 0.290 0.000 2.149 186 N HA -0.185 4.554 4.740 -0.002 0.000 0.188 186 N C 1.901 177.415 175.510 0.008 0.000 1.019 186 N CA 1.423 54.552 53.050 0.132 0.000 0.857 186 N CB -0.843 37.721 38.487 0.128 0.000 0.997 186 N HN 0.468 nan 8.380 nan 0.000 0.426 187 A N 0.042 122.891 122.820 0.049 0.000 1.873 187 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 187 A C 2.196 179.793 177.584 0.022 0.000 1.186 187 A CA 1.337 53.397 52.037 0.038 0.000 0.616 187 A CB -1.191 17.849 19.000 0.066 0.000 0.823 187 A HN 0.531 nan 8.150 nan 0.000 0.442 188 W N 0.930 122.139 121.300 -0.153 0.000 2.355 188 W HA -0.167 4.491 4.660 -0.002 0.000 0.309 188 W C 2.565 178.946 176.519 -0.229 0.000 1.206 188 W CA 2.027 59.254 57.345 -0.197 0.000 1.284 188 W CB -0.590 28.700 29.460 -0.282 0.000 1.145 188 W HN 0.276 nan 8.180 nan 0.000 0.502 189 S N 0.498 115.775 115.700 -0.706 0.000 2.359 189 S HA -0.314 4.155 4.470 -0.002 0.000 0.224 189 S C 2.107 176.425 174.600 -0.471 0.000 1.035 189 S CA 2.070 59.689 58.200 -0.968 0.000 1.018 189 S CB -0.761 62.037 63.200 -0.670 0.000 0.876 189 S HN 0.401 nan 8.310 nan 0.000 0.448 190 K N 0.211 120.451 120.400 -0.267 0.000 2.074 190 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 190 K C 2.059 178.645 176.600 -0.023 0.000 1.048 190 K CA 1.775 57.985 56.287 -0.128 0.000 0.926 190 K CB -0.106 32.359 32.500 -0.058 0.000 0.713 190 K HN 0.350 nan 8.250 nan 0.000 0.444 191 E N -0.446 119.701 120.200 -0.088 0.000 2.086 191 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 191 E C 1.815 178.372 176.600 -0.072 0.000 0.975 191 E CA 0.740 57.121 56.400 -0.032 0.000 0.813 191 E CB -0.593 29.092 29.700 -0.026 0.000 0.768 191 E HN 0.379 nan 8.360 nan 0.000 0.457 192 Y N 2.106 122.153 120.300 -0.421 0.000 2.040 192 Y HA -0.341 4.208 4.550 -0.002 0.000 0.275 192 Y C 2.371 178.239 175.900 -0.054 0.000 1.171 192 Y CA 2.439 60.271 58.100 -0.446 0.000 1.123 192 Y CB -0.490 37.229 38.460 -1.235 0.000 0.963 192 Y HN 0.041 nan 8.280 nan 0.000 0.493 193 A N 0.365 123.273 122.820 0.147 0.000 1.933 193 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 193 A C 2.350 180.217 177.584 0.472 0.000 1.175 193 A CA 1.857 54.161 52.037 0.445 0.000 0.628 193 A CB -0.915 18.291 19.000 0.343 0.000 0.814 193 A HN 0.611 nan 8.150 nan 0.000 0.444 194 R N -0.380 120.350 120.500 0.383 0.000 2.127 194 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 194 R C 2.148 178.509 176.300 0.102 0.000 1.134 194 R CA 1.706 58.007 56.100 0.335 0.000 0.975 194 R CB -0.728 29.719 30.300 0.245 0.000 0.865 194 R HN 0.425 nan 8.270 nan 0.000 0.447 195 G N 0.192 108.989 108.800 -0.005 0.000 2.433 195 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 195 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 195 G C 1.089 175.897 174.900 -0.155 0.000 1.186 195 G CA 0.658 45.656 45.100 -0.169 0.000 0.779 195 G HN 0.286 nan 8.290 nan 0.000 0.543 196 F N 1.817 121.763 119.950 -0.007 0.000 2.134 196 F HA 0.040 4.566 4.527 -0.001 0.000 0.299 196 F C 3.061 178.861 175.800 -0.000 0.000 1.097 196 F CA 1.034 59.051 58.000 0.028 0.000 1.264 196 F CB -0.475 38.636 39.000 0.187 0.000 1.001 196 F HN 0.243 nan 8.300 nan 0.000 0.479 197 A N 0.209 123.176 122.820 0.245 0.000 1.930 197 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 197 A C 2.347 179.923 177.584 -0.013 0.000 1.175 197 A CA 2.287 54.392 52.037 0.113 0.000 0.627 197 A CB -1.177 17.959 19.000 0.227 0.000 0.815 197 A HN 0.312 nan 8.150 nan 0.000 0.443 198 K N -1.015 119.366 120.400 -0.033 0.000 2.057 198 K HA -0.105 4.214 4.320 -0.002 0.000 0.207 198 K C 2.043 178.615 176.600 -0.047 0.000 1.049 198 K CA 2.199 58.442 56.287 -0.074 0.000 0.931 198 K CB -1.812 30.637 32.500 -0.084 0.000 0.714 198 K HN 0.471 nan 8.250 nan 0.000 0.440 199 T N 0.075 114.610 114.554 -0.032 0.000 2.833 199 T HA -0.032 4.317 4.350 -0.002 0.000 0.269 199 T C 2.143 176.825 174.700 -0.029 0.000 1.054 199 T CA 1.089 63.174 62.100 -0.025 0.000 1.135 199 T CB -0.473 68.385 68.868 -0.016 0.000 0.869 199 T HN 0.692 nan 8.240 nan 0.000 0.466 200 G N 1.579 110.357 108.800 -0.037 0.000 2.453 200 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.215 200 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.215 200 G C 1.936 176.777 174.900 -0.098 0.000 1.201 200 G CA 1.665 46.713 45.100 -0.087 0.000 0.784 200 G HN 0.600 nan 8.290 nan 0.000 0.545 201 K N 0.740 121.096 120.400 -0.074 0.000 2.113 201 K HA -0.103 4.215 4.320 -0.002 0.000 0.208 201 K C 2.699 179.361 176.600 0.103 0.000 1.047 201 K CA 2.236 58.509 56.287 -0.024 0.000 0.928 201 K CB -1.158 31.350 32.500 0.013 0.000 0.716 201 K HN 0.356 nan 8.250 nan 0.000 0.446 202 S N 0.528 116.266 115.700 0.064 0.000 2.356 202 S HA -0.017 4.451 4.470 -0.002 0.000 0.223 202 S C 1.998 176.636 174.600 0.064 0.000 1.032 202 S CA 1.358 59.611 58.200 0.089 0.000 1.005 202 S CB -0.235 62.987 63.200 0.037 0.000 0.867 202 S HN 0.504 nan 8.310 nan 0.000 0.449 203 I N 0.246 120.811 120.570 -0.008 0.000 2.546 203 I HA -0.143 4.026 4.170 -0.002 0.000 0.255 203 I C 2.187 178.184 176.117 -0.200 0.000 1.163 203 I CA 1.052 62.326 61.300 -0.043 0.000 1.457 203 I CB -0.479 37.454 38.000 -0.113 0.000 1.092 203 I HN 0.328 nan 8.210 nan 0.000 0.434 204 Y N 1.706 121.758 120.300 -0.413 0.000 2.089 204 Y HA -0.326 4.223 4.550 -0.002 0.000 0.282 204 Y C 2.466 177.971 175.900 -0.659 0.000 1.139 204 Y CA 1.894 59.578 58.100 -0.693 0.000 1.123 204 Y CB -0.709 37.204 38.460 -0.912 0.000 0.980 204 Y HN 0.025 nan 8.280 nan 0.000 0.493 205 Y N 0.106 120.257 120.300 -0.247 0.000 2.333 205 Y HA -0.192 4.357 4.550 -0.002 0.000 0.290 205 Y C 2.844 178.229 175.900 -0.860 0.000 1.144 205 Y CA 1.508 59.391 58.100 -0.362 0.000 1.228 205 Y CB -0.536 37.880 38.460 -0.073 0.000 0.985 205 Y HN 0.327 nan 8.280 nan 0.000 0.542 206 S N -2.253 113.141 115.700 -0.511 0.000 2.502 206 S HA 0.017 4.486 4.470 -0.002 0.000 0.228 206 S C 1.058 175.220 174.600 -0.730 0.000 1.061 206 S CA 0.790 58.668 58.200 -0.535 0.000 0.935 206 S CB -0.173 62.959 63.200 -0.114 0.000 0.809 206 S HN 0.471 nan 8.310 nan 0.000 0.510 207 H N 0.435 119.310 119.070 -0.326 0.000 2.926 207 H HA 0.618 5.173 4.556 -0.002 0.000 0.249 207 H C 1.651 176.921 175.328 -0.096 0.000 0.963 207 H CA 0.425 56.428 56.048 -0.075 0.000 1.158 207 H CB 0.386 30.217 29.762 0.116 0.000 1.445 207 H HN 0.499 nan 8.280 nan 0.000 0.452 208 A N 0.645 123.266 122.820 -0.331 0.000 2.390 208 A HA 0.228 4.547 4.320 -0.002 0.000 0.232 208 A C 1.107 178.305 177.584 -0.644 0.000 1.233 208 A CA 0.264 51.928 52.037 -0.621 0.000 0.907 208 A CB -0.055 18.278 19.000 -1.112 0.000 0.967 208 A HN 0.278 nan 8.150 nan 0.000 0.512 209 S N -0.690 114.548 115.700 -0.770 0.000 2.598 209 S HA 0.134 4.602 4.470 -0.002 0.000 0.256 209 S C 1.306 175.977 174.600 0.120 0.000 1.350 209 S CA -0.055 57.694 58.200 -0.752 0.000 0.984 209 S CB 0.158 62.939 63.200 -0.698 0.000 0.930 209 S HN 0.260 nan 8.310 nan 0.000 0.577 210 M N 1.580 121.305 119.600 0.208 0.000 2.296 210 M HA -0.027 4.452 4.480 -0.002 0.000 0.265 210 M C 2.144 178.578 176.300 0.224 0.000 1.064 210 M CA 1.128 56.628 55.300 0.334 0.000 1.109 210 M CB -1.785 30.998 32.600 0.306 0.000 1.396 210 M HN 0.778 nan 8.290 nan 0.000 0.430 211 S N -0.956 114.823 115.700 0.132 0.000 2.331 211 S HA -0.025 4.444 4.470 -0.002 0.000 0.208 211 S C 0.609 175.201 174.600 -0.012 0.000 1.032 211 S CA 0.148 58.348 58.200 0.001 0.000 0.991 211 S CB -0.683 62.420 63.200 -0.162 0.000 0.980 211 S HN 0.464 nan 8.310 nan 0.000 0.433 212 H N 1.895 120.958 119.070 -0.012 0.000 3.174 212 H HA 0.004 4.559 4.556 -0.002 0.000 0.323 212 H C 1.050 176.396 175.328 0.030 0.000 1.022 212 H CA 0.777 56.816 56.048 -0.016 0.000 1.322 212 H CB 0.041 29.753 29.762 -0.083 0.000 1.229 212 H HN 0.443 nan 8.280 nan 0.000 0.597 213 S N 2.325 118.106 115.700 0.136 0.000 2.596 213 S HA -0.009 4.460 4.470 -0.002 0.000 0.262 213 S C 1.227 175.889 174.600 0.103 0.000 1.218 213 S CA -0.715 57.577 58.200 0.152 0.000 0.998 213 S CB 0.685 63.963 63.200 0.130 0.000 1.060 213 S HN 0.787 nan 8.310 nan 0.000 0.552 214 W N -0.406 120.760 121.300 -0.222 0.000 2.576 214 W HA 0.102 4.761 4.660 -0.002 0.000 0.275 214 W C 2.470 179.018 176.519 0.047 0.000 1.241 214 W CA 0.686 57.904 57.345 -0.212 0.000 1.328 214 W CB -0.670 28.685 29.460 -0.176 0.000 1.092 214 W HN 0.965 nan 8.180 nan 0.000 0.586 215 D N -0.192 120.376 120.400 0.281 0.000 2.347 215 D HA -0.133 4.506 4.640 -0.002 0.000 0.215 215 D C 1.343 177.808 176.300 0.275 0.000 0.976 215 D CA 1.082 55.239 54.000 0.261 0.000 0.884 215 D CB -0.415 40.507 40.800 0.203 0.000 0.915 215 D HN -0.007 nan 8.370 nan 0.000 0.526 216 D N -0.942 119.613 120.400 0.259 0.000 2.149 216 D HA -0.076 4.563 4.640 -0.002 0.000 0.201 216 D C 1.679 178.226 176.300 0.412 0.000 0.972 216 D CA 0.595 54.799 54.000 0.341 0.000 0.835 216 D CB -0.151 40.819 40.800 0.283 0.000 0.966 216 D HN 0.605 nan 8.370 nan 0.000 0.476 217 W N 1.542 122.809 121.300 -0.056 0.000 2.381 217 W HA -0.086 4.573 4.660 -0.002 0.000 0.301 217 W C 2.118 178.641 176.519 0.007 0.000 1.205 217 W CA 0.508 57.731 57.345 -0.203 0.000 1.285 217 W CB -1.147 27.813 29.460 -0.833 0.000 1.133 217 W HN 0.094 nan 8.180 nan 0.000 0.521 218 D N -1.523 119.119 120.400 0.404 0.000 2.104 218 D HA -0.309 4.330 4.640 -0.002 0.000 0.194 218 D C 2.096 178.624 176.300 0.379 0.000 0.994 218 D CA 1.693 56.035 54.000 0.569 0.000 0.830 218 D CB -0.435 40.683 40.800 0.530 0.000 0.959 218 D HN 0.100 nan 8.370 nan 0.000 0.452 219 Y N 0.733 121.158 120.300 0.209 0.000 2.181 219 Y HA -0.108 4.441 4.550 -0.002 0.000 0.288 219 Y C 2.064 177.970 175.900 0.010 0.000 1.146 219 Y CA 1.661 59.814 58.100 0.089 0.000 1.164 219 Y CB -0.763 37.719 38.460 0.036 0.000 0.982 219 Y HN 0.055 nan 8.280 nan 0.000 0.515 220 A N 0.788 123.604 122.820 -0.006 0.000 1.873 220 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 220 A C 2.472 180.009 177.584 -0.078 0.000 1.193 220 A CA 2.477 54.446 52.037 -0.114 0.000 0.629 220 A CB -1.634 17.339 19.000 -0.044 0.000 0.826 220 A HN 0.637 nan 8.150 nan 0.000 0.447 221 A N -0.671 122.175 122.820 0.043 0.000 1.902 221 A HA 0.056 4.375 4.320 -0.002 0.000 0.217 221 A C 2.394 179.621 177.584 -0.595 0.000 1.181 221 A CA 2.935 54.862 52.037 -0.182 0.000 0.623 221 A CB -1.013 17.759 19.000 -0.381 0.000 0.818 221 A HN 0.778 nan 8.150 nan 0.000 0.443 222 K N -0.440 119.591 120.400 -0.615 0.000 2.020 222 K HA -0.107 4.212 4.320 -0.002 0.000 0.212 222 K C 2.068 178.498 176.600 -0.283 0.000 1.050 222 K CA 2.075 58.137 56.287 -0.375 0.000 0.929 222 K CB -1.668 30.802 32.500 -0.050 0.000 0.714 222 K HN 0.367 nan 8.250 nan 0.000 0.443 223 V N 1.798 121.494 119.914 -0.364 0.000 2.237 223 V HA -0.272 3.847 4.120 -0.002 0.000 0.245 223 V C 3.055 179.056 176.094 -0.155 0.000 1.046 223 V CA 2.676 64.799 62.300 -0.295 0.000 1.007 223 V CB -1.015 30.544 31.823 -0.441 0.000 0.638 223 V HN 0.866 nan 8.190 nan 0.000 0.445 224 T N -1.595 112.892 114.554 -0.112 0.000 2.867 224 T HA -0.067 4.282 4.350 -0.002 0.000 0.268 224 T C 1.858 176.577 174.700 0.032 0.000 1.057 224 T CA 1.277 63.402 62.100 0.042 0.000 1.136 224 T CB -0.391 68.583 68.868 0.177 0.000 0.874 224 T HN 0.336 nan 8.240 nan 0.000 0.466 225 L N 0.483 121.596 121.223 -0.182 0.000 2.179 225 L HA 0.215 4.554 4.340 -0.002 0.000 0.208 225 L C 3.212 179.948 176.870 -0.224 0.000 1.096 225 L CA 0.870 55.468 54.840 -0.404 0.000 0.779 225 L CB -0.551 41.166 42.059 -0.570 0.000 0.922 225 L HN 0.378 nan 8.230 nan 0.000 0.443 226 A N 0.170 122.907 122.820 -0.139 0.000 1.897 226 A HA -0.193 4.126 4.320 -0.002 0.000 0.215 226 A C 1.977 179.541 177.584 -0.032 0.000 1.181 226 A CA 1.761 53.755 52.037 -0.072 0.000 0.620 226 A CB -0.525 18.443 19.000 -0.054 0.000 0.821 226 A HN 0.372 nan 8.150 nan 0.000 0.443 227 N N 0.510 119.211 118.700 0.002 0.000 2.104 227 N HA -0.109 4.630 4.740 -0.002 0.000 0.190 227 N C 1.892 177.414 175.510 0.020 0.000 1.024 227 N CA 1.748 54.862 53.050 0.108 0.000 0.853 227 N CB -0.388 38.210 38.487 0.184 0.000 1.008 227 N HN 0.414 nan 8.380 nan 0.000 0.424 228 S N 0.625 116.306 115.700 -0.032 0.000 2.399 228 S HA -0.123 4.346 4.470 -0.002 0.000 0.231 228 S C 1.781 176.414 174.600 0.054 0.000 1.022 228 S CA 0.962 59.146 58.200 -0.026 0.000 0.983 228 S CB -0.178 62.947 63.200 -0.126 0.000 0.803 228 S HN 0.447 nan 8.310 nan 0.000 0.480 229 Q N 1.082 120.872 119.800 -0.017 0.000 1.994 229 Q HA -0.044 4.294 4.340 -0.002 0.000 0.198 229 Q C 2.783 178.815 176.000 0.054 0.000 0.976 229 Q CA 1.557 57.366 55.803 0.010 0.000 0.828 229 Q CB -0.493 28.227 28.738 -0.029 0.000 0.894 229 Q HN 0.597 nan 8.270 nan 0.000 0.432 230 K N 0.985 121.399 120.400 0.024 0.000 2.113 230 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 230 K C 2.041 178.734 176.600 0.154 0.000 1.047 230 K CA 1.695 57.982 56.287 0.001 0.000 0.928 230 K CB -1.568 30.857 32.500 -0.126 0.000 0.716 230 K HN 0.456 nan 8.250 nan 0.000 0.446 231 G N -0.146 108.660 108.800 0.009 0.000 2.394 231 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.214 231 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.214 231 G C 2.008 176.870 174.900 -0.062 0.000 1.176 231 G CA 1.433 46.359 45.100 -0.290 0.000 0.786 231 G HN 0.463 nan 8.290 nan 0.000 0.533 232 T N 1.758 116.377 114.554 0.108 0.000 2.746 232 T HA -0.024 4.325 4.350 -0.002 0.000 0.267 232 T C 2.804 177.624 174.700 0.200 0.000 1.039 232 T CA 1.537 63.733 62.100 0.160 0.000 1.142 232 T CB -0.361 68.623 68.868 0.193 0.000 0.866 232 T HN 0.355 nan 8.240 nan 0.000 0.444 233 A N 1.374 124.323 122.820 0.214 0.000 1.908 233 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 233 A C 2.603 180.392 177.584 0.340 0.000 1.181 233 A CA 2.007 54.211 52.037 0.278 0.000 0.627 233 A CB -1.437 17.735 19.000 0.286 0.000 0.818 233 A HN 0.514 nan 8.150 nan 0.000 0.445 234 G N -1.485 107.505 108.800 0.316 0.000 2.480 234 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 234 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 234 G C 1.471 176.441 174.900 0.116 0.000 1.200 234 G CA 1.319 46.514 45.100 0.159 0.000 0.782 234 G HN 0.489 nan 8.290 nan 0.000 0.554 235 Y N 0.903 121.247 120.300 0.074 0.000 2.081 235 Y HA -0.122 4.427 4.550 -0.002 0.000 0.280 235 Y C 2.891 178.909 175.900 0.198 0.000 1.163 235 Y CA 1.329 59.507 58.100 0.131 0.000 1.135 235 Y CB -0.436 38.016 38.460 -0.014 0.000 0.970 235 Y HN 0.136 nan 8.280 nan 0.000 0.498 236 I N -1.506 119.271 120.570 0.346 0.000 2.118 236 I HA -0.410 3.758 4.170 -0.002 0.000 0.241 236 I C 2.260 178.565 176.117 0.314 0.000 1.070 236 I CA 1.956 63.432 61.300 0.293 0.000 1.327 236 I CB -0.736 37.404 38.000 0.234 0.000 1.034 236 I HN 0.216 nan 8.210 nan 0.000 0.405 237 Y N 2.082 122.505 120.300 0.205 0.000 2.040 237 Y HA -0.397 4.152 4.550 -0.002 0.000 0.275 237 Y C 2.782 178.749 175.900 0.111 0.000 1.171 237 Y CA 2.304 60.514 58.100 0.184 0.000 1.123 237 Y CB -0.474 38.143 38.460 0.262 0.000 0.963 237 Y HN -0.014 nan 8.280 nan 0.000 0.493 238 R N 0.173 120.662 120.500 -0.018 0.000 2.113 238 R HA -0.255 4.084 4.340 -0.002 0.000 0.244 238 R C 2.174 178.433 176.300 -0.068 0.000 1.142 238 R CA 2.183 58.153 56.100 -0.217 0.000 0.953 238 R CB -1.671 28.454 30.300 -0.292 0.000 0.860 238 R HN 0.507 nan 8.270 nan 0.000 0.438 239 F N 0.516 120.438 119.950 -0.047 0.000 2.069 239 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 239 F C 1.826 177.463 175.800 -0.271 0.000 1.113 239 F CA 1.807 59.725 58.000 -0.137 0.000 1.214 239 F CB -0.491 38.447 39.000 -0.105 0.000 0.978 239 F HN 0.054 nan 8.300 nan 0.000 0.474 240 L N -0.598 120.447 121.223 -0.297 0.000 2.081 240 L HA -0.301 4.038 4.340 -0.002 0.000 0.212 240 L C 2.693 179.266 176.870 -0.495 0.000 1.080 240 L CA 1.573 56.144 54.840 -0.447 0.000 0.754 240 L CB -1.014 40.920 42.059 -0.208 0.000 0.893 240 L HN 0.297 nan 8.230 nan 0.000 0.433 241 H N -0.422 118.354 119.070 -0.490 0.000 2.333 241 H HA -0.144 4.411 4.556 -0.002 0.000 0.302 241 H C 1.789 176.891 175.328 -0.376 0.000 1.075 241 H CA 1.529 57.321 56.048 -0.427 0.000 1.348 241 H CB 0.103 29.570 29.762 -0.491 0.000 1.393 241 H HN 0.352 nan 8.280 nan 0.000 0.509 242 D N 0.738 120.969 120.400 -0.282 0.000 2.221 242 D HA -0.110 4.529 4.640 -0.002 0.000 0.204 242 D C 1.783 177.880 176.300 -0.340 0.000 0.982 242 D CA 1.103 54.938 54.000 -0.274 0.000 0.857 242 D CB 0.160 40.808 40.800 -0.252 0.000 0.934 242 D HN 0.307 nan 8.370 nan 0.000 0.475 243 V N -2.585 117.006 119.914 -0.538 0.000 3.444 243 V HA 0.248 4.367 4.120 -0.002 0.000 0.308 243 V C 1.527 177.461 176.094 -0.265 0.000 1.371 243 V CA 0.016 62.026 62.300 -0.483 0.000 1.141 243 V CB 0.700 31.935 31.823 -0.980 0.000 1.037 243 V HN -0.120 nan 8.190 nan 0.000 0.433 244 S N 0.558 116.108 115.700 -0.250 0.000 2.506 244 S HA 0.147 4.616 4.470 -0.002 0.000 0.219 244 S C 1.527 176.062 174.600 -0.109 0.000 1.031 244 S CA 0.591 58.694 58.200 -0.161 0.000 0.911 244 S CB 0.419 63.480 63.200 -0.231 0.000 0.812 244 S HN 0.627 nan 8.310 nan 0.000 0.497 245 E N 0.986 121.119 120.200 -0.112 0.000 2.526 245 E HA 0.289 4.638 4.350 -0.002 0.000 0.208 245 E C 1.127 177.695 176.600 -0.053 0.000 0.997 245 E CA 0.426 56.784 56.400 -0.071 0.000 0.961 245 E CB -0.033 29.629 29.700 -0.064 0.000 1.030 245 E HN 0.317 nan 8.360 nan 0.000 0.483 246 G N 0.050 108.814 108.800 -0.061 0.000 2.244 246 G HA2 -0.490 3.469 3.960 -0.002 0.000 0.274 246 G HA3 -0.490 3.469 3.960 -0.002 0.000 0.274 246 G C 0.810 175.687 174.900 -0.039 0.000 1.002 246 G CA 1.230 46.305 45.100 -0.041 0.000 0.740 246 G HN 0.897 nan 8.290 nan 0.000 0.516 247 N N -1.162 117.506 118.700 -0.054 0.000 1.316 247 N HA 0.256 4.995 4.740 -0.002 0.000 0.095 247 N C 0.685 176.183 175.510 -0.020 0.000 0.686 247 N CA 2.490 55.516 53.050 -0.041 0.000 0.831 247 N CB -1.003 37.458 38.487 -0.044 0.000 0.954 247 N HN 2.280 nan 8.380 nan 0.000 0.769 248 D N 1.180 121.572 120.400 -0.012 0.000 2.392 248 D HA 0.641 5.280 4.640 -0.002 0.000 0.228 248 D C -1.185 175.119 176.300 0.007 0.000 1.074 248 D CA -0.384 53.615 54.000 -0.001 0.000 0.838 248 D CB 0.342 41.143 40.800 0.001 0.000 1.067 248 D HN 0.905 nan 8.370 nan 0.000 0.511 249 P HA 0.040 nan 4.420 nan 0.000 0.281 249 P C 1.548 178.864 177.300 0.026 0.000 1.274 249 P CA 0.328 63.440 63.100 0.019 0.000 0.794 249 P CB 0.500 32.215 31.700 0.024 0.000 1.201 250 S N -1.405 114.314 115.700 0.031 0.000 2.399 250 S HA -0.081 4.388 4.470 -0.002 0.000 0.231 250 S C 1.047 175.667 174.600 0.032 0.000 1.022 250 S CA 0.467 58.688 58.200 0.035 0.000 0.983 250 S CB -1.147 62.074 63.200 0.035 0.000 0.803 250 S HN 0.280 nan 8.310 nan 0.000 0.480 251 V N 2.771 122.703 119.914 0.030 0.000 3.036 251 V HA 0.144 4.263 4.120 -0.002 0.000 0.283 251 V C 1.556 177.666 176.094 0.027 0.000 1.064 251 V CA 1.301 63.618 62.300 0.029 0.000 1.222 251 V CB -1.007 30.832 31.823 0.026 0.000 0.785 251 V HN 0.967 nan 8.190 nan 0.000 0.433 252 G N 2.099 110.916 108.800 0.029 0.000 2.617 252 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.197 252 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.197 252 G C 0.307 175.225 174.900 0.030 0.000 1.017 252 G CA 0.364 45.480 45.100 0.028 0.000 0.713 252 G HN 1.151 nan 8.290 nan 0.000 0.481 253 K N 0.612 121.032 120.400 0.033 0.000 2.098 253 K HA 0.721 5.040 4.320 -0.002 0.000 0.244 253 K C 0.130 176.753 176.600 0.038 0.000 1.014 253 K CA -0.254 56.054 56.287 0.036 0.000 0.917 253 K CB 0.057 32.580 32.500 0.038 0.000 1.072 253 K HN 0.267 nan 8.250 nan 0.000 0.477 254 N N 0.676 119.400 118.700 0.040 0.000 2.458 254 N HA 0.172 4.911 4.740 -0.002 0.000 0.270 254 N C -0.716 174.822 175.510 0.047 0.000 1.102 254 N CA -0.446 52.631 53.050 0.045 0.000 0.967 254 N CB 1.421 39.935 38.487 0.046 0.000 1.078 254 N HN 0.342 nan 8.380 nan 0.000 0.471 255 V N 2.838 122.783 119.914 0.052 0.000 2.364 255 V HA 0.102 4.221 4.120 -0.002 0.000 0.252 255 V C 1.559 177.693 176.094 0.067 0.000 1.075 255 V CA 0.497 62.830 62.300 0.055 0.000 1.033 255 V CB -0.227 31.634 31.823 0.063 0.000 1.116 255 V HN 0.808 nan 8.190 nan 0.000 0.488 256 K N 4.045 124.479 120.400 0.057 0.000 2.334 256 K HA 0.282 4.601 4.320 -0.002 0.000 0.195 256 K C 0.706 177.346 176.600 0.066 0.000 1.045 256 K CA 0.526 56.855 56.287 0.070 0.000 1.004 256 K CB 0.290 32.827 32.500 0.061 0.000 0.837 256 K HN 0.700 nan 8.250 nan 0.000 0.510 257 E N -0.758 119.459 120.200 0.028 0.000 2.343 257 E HA 0.638 4.987 4.350 -0.002 0.000 0.270 257 E C -1.359 175.217 176.600 -0.039 0.000 0.895 257 E CA -0.862 55.526 56.400 -0.020 0.000 0.767 257 E CB 2.349 32.011 29.700 -0.063 0.000 1.248 257 E HN 0.166 nan 8.360 nan 0.000 0.440 258 L N 1.639 122.810 121.223 -0.086 0.000 2.365 258 L HA 0.558 4.897 4.340 -0.002 0.000 0.273 258 L C -0.891 175.843 176.870 -0.227 0.000 1.000 258 L CA -1.153 53.634 54.840 -0.087 0.000 0.819 258 L CB 2.006 44.073 42.059 0.014 0.000 1.284 258 L HN 0.246 nan 8.230 nan 0.000 0.418 259 V N 2.065 121.842 119.914 -0.230 0.000 2.384 259 V HA 0.628 4.747 4.120 -0.002 0.000 0.287 259 V C 0.188 176.122 176.094 -0.267 0.000 1.020 259 V CA -0.510 61.596 62.300 -0.324 0.000 0.850 259 V CB 1.551 33.200 31.823 -0.289 0.000 0.987 259 V HN 0.839 nan 8.190 nan 0.000 0.436 260 A N 4.620 127.251 122.820 -0.314 0.000 2.288 260 A HA 0.706 5.025 4.320 -0.002 0.000 0.320 260 A C -1.273 176.307 177.584 -0.007 0.000 1.217 260 A CA -0.439 51.518 52.037 -0.133 0.000 0.840 260 A CB 0.566 19.508 19.000 -0.097 0.000 1.179 260 A HN 0.791 nan 8.150 nan 0.000 0.504 261 Y N 3.923 124.148 120.300 -0.125 0.000 2.478 261 Y HA 0.556 5.105 4.550 -0.002 0.000 0.329 261 Y C -0.714 175.186 175.900 0.000 0.000 0.967 261 Y CA -1.264 56.766 58.100 -0.116 0.000 1.255 261 Y CB 0.605 38.950 38.460 -0.190 0.000 1.103 261 Y HN 0.540 nan 8.280 nan 0.000 0.497 262 I N 5.181 125.657 120.570 -0.155 0.000 2.312 262 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 262 I C -0.146 175.885 176.117 -0.143 0.000 1.008 262 I CA -0.457 60.826 61.300 -0.028 0.000 1.226 262 I CB 1.003 39.159 38.000 0.260 0.000 1.371 262 I HN 0.443 nan 8.210 nan 0.000 0.468 263 S N 4.388 120.010 115.700 -0.130 0.000 2.452 263 S HA 0.361 4.830 4.470 -0.002 0.000 0.284 263 S C 0.159 174.749 174.600 -0.017 0.000 1.171 263 S CA -0.674 57.464 58.200 -0.103 0.000 1.064 263 S CB 0.965 64.112 63.200 -0.088 0.000 0.967 263 S HN 0.551 nan 8.310 nan 0.000 0.484 264 T N 2.600 117.167 114.554 0.021 0.000 2.907 264 T HA 0.342 4.691 4.350 -0.002 0.000 0.284 264 T C 0.654 175.301 174.700 -0.089 0.000 1.004 264 T CA -0.411 61.691 62.100 0.004 0.000 1.063 264 T CB 1.364 70.340 68.868 0.180 0.000 0.992 264 T HN 0.542 nan 8.240 nan 0.000 0.483 265 S N 0.647 116.218 115.700 -0.215 0.000 2.576 265 S HA 0.315 4.784 4.470 -0.002 0.000 0.272 265 S C 1.573 176.108 174.600 -0.108 0.000 1.352 265 S CA -0.101 57.979 58.200 -0.201 0.000 1.021 265 S CB 0.310 63.303 63.200 -0.345 0.000 0.887 265 S HN 0.877 nan 8.310 nan 0.000 0.542 266 G N 0.905 109.662 108.800 -0.071 0.000 2.744 266 G HA2 0.259 4.218 3.960 -0.002 0.000 0.211 266 G HA3 0.259 4.218 3.960 -0.002 0.000 0.211 266 G C 0.500 175.400 174.900 -0.001 0.000 1.146 266 G CA 0.570 45.657 45.100 -0.021 0.000 0.787 266 G HN 1.001 nan 8.290 nan 0.000 0.534 267 E N 0.839 121.030 120.200 -0.015 0.000 2.437 267 E HA 0.253 4.602 4.350 -0.002 0.000 0.263 267 E C 0.363 177.018 176.600 0.092 0.000 1.030 267 E CA -0.277 56.148 56.400 0.042 0.000 0.934 267 E CB 0.183 29.917 29.700 0.056 0.000 0.943 267 E HN 0.472 nan 8.360 nan 0.000 0.444 268 K N 0.813 121.288 120.400 0.126 0.000 2.518 268 K HA -0.022 4.297 4.320 -0.002 0.000 0.276 268 K C -0.343 176.393 176.600 0.226 0.000 0.974 268 K CA 0.834 57.208 56.287 0.144 0.000 0.986 268 K CB 0.240 32.813 32.500 0.123 0.000 0.901 268 K HN 0.718 nan 8.250 nan 0.000 0.497 269 D N 1.102 121.626 120.400 0.207 0.000 2.792 269 D HA -0.250 4.389 4.640 -0.002 0.000 0.231 269 D C 0.348 176.891 176.300 0.405 0.000 1.160 269 D CA 1.136 55.297 54.000 0.269 0.000 0.697 269 D CB -1.149 39.794 40.800 0.238 0.000 1.070 269 D HN 0.612 nan 8.370 nan 0.000 0.426 270 A N -0.214 122.753 122.820 0.245 0.000 2.072 270 A HA 0.385 4.704 4.320 -0.002 0.000 0.216 270 A C 1.563 179.187 177.584 0.066 0.000 1.156 270 A CA 1.159 53.198 52.037 0.003 0.000 0.701 270 A CB 0.172 19.039 19.000 -0.220 0.000 0.816 270 A HN 0.355 nan 8.150 nan 0.000 0.458 271 G N -1.501 107.422 108.800 0.204 0.000 2.562 271 G HA2 0.455 4.413 3.960 -0.002 0.000 0.275 271 G HA3 0.455 4.413 3.960 -0.002 0.000 0.275 271 G C -0.423 174.687 174.900 0.351 0.000 1.196 271 G CA 0.404 45.701 45.100 0.328 0.000 0.908 271 G HN 0.209 nan 8.290 nan 0.000 0.524 272 T N -1.077 113.667 114.554 0.317 0.000 2.916 272 T HA 0.380 4.729 4.350 -0.002 0.000 0.298 272 T C -0.561 174.180 174.700 0.068 0.000 1.031 272 T CA -0.657 61.545 62.100 0.170 0.000 0.993 272 T CB 1.696 70.621 68.868 0.096 0.000 1.045 272 T HN 0.268 nan 8.240 nan 0.000 0.454 273 D N 2.710 123.110 120.400 0.000 0.000 2.342 273 D HA 0.203 4.841 4.640 -0.002 0.000 0.221 273 D C -0.185 175.974 176.300 -0.235 0.000 1.101 273 D CA 0.013 53.942 54.000 -0.119 0.000 0.837 273 D CB 0.421 41.122 40.800 -0.165 0.000 0.938 273 D HN 0.517 nan 8.370 nan 0.000 0.508 274 D N -0.189 120.137 120.400 -0.125 0.000 2.329 274 D HA 0.069 4.708 4.640 -0.002 0.000 0.246 274 D C 0.066 176.260 176.300 -0.177 0.000 1.111 274 D CA -0.193 53.700 54.000 -0.178 0.000 0.941 274 D CB 0.549 41.324 40.800 -0.043 0.000 1.169 274 D HN -0.060 nan 8.370 nan 0.000 0.441 275 Y N 0.594 120.915 120.300 0.034 0.000 2.411 275 Y HA 0.258 4.807 4.550 -0.002 0.000 0.333 275 Y C 0.600 176.443 175.900 -0.096 0.000 1.186 275 Y CA -0.141 57.947 58.100 -0.021 0.000 1.381 275 Y CB 0.204 38.746 38.460 0.137 0.000 1.273 275 Y HN -0.008 nan 8.280 nan 0.000 0.546 276 M N 3.291 122.792 119.600 -0.164 0.000 2.457 276 M HA 0.408 4.887 4.480 -0.002 0.000 0.300 276 M C -1.564 174.479 176.300 -0.429 0.000 1.141 276 M CA -1.127 54.011 55.300 -0.270 0.000 0.901 276 M CB 2.106 34.318 32.600 -0.647 0.000 1.687 276 M HN 0.640 nan 8.290 nan 0.000 0.449 277 Y N 0.962 121.250 120.300 -0.020 0.000 2.524 277 Y HA 0.632 5.181 4.550 -0.002 0.000 0.347 277 Y C -0.975 174.953 175.900 0.047 0.000 1.005 277 Y CA -0.885 57.231 58.100 0.026 0.000 1.025 277 Y CB 2.305 40.782 38.460 0.029 0.000 1.275 277 Y HN 0.595 nan 8.280 nan 0.000 0.460 278 F N 1.195 121.109 119.950 -0.060 0.000 2.520 278 F HA 0.911 5.437 4.527 -0.002 0.000 0.322 278 F C -0.285 175.248 175.800 -0.445 0.000 1.103 278 F CA -0.549 57.256 58.000 -0.325 0.000 0.926 278 F CB 1.669 40.325 39.000 -0.574 0.000 1.154 278 F HN 0.532 nan 8.300 nan 0.000 0.453 279 G N 5.105 112.825 108.800 -1.800 0.000 2.672 279 G HA2 0.659 4.618 3.960 -0.002 0.000 0.292 279 G HA3 0.659 4.618 3.960 -0.002 0.000 0.292 279 G C -1.890 171.583 174.900 -2.378 0.000 1.375 279 G CA -0.865 43.072 45.100 -1.940 0.000 0.890 279 G HN 1.040 nan 8.290 nan 0.000 0.476 280 I N -3.853 115.875 120.570 -1.403 0.000 2.865 280 I HA 0.978 5.147 4.170 -0.002 0.000 0.302 280 I C -0.408 175.652 176.117 -0.096 0.000 1.140 280 I CA -1.353 59.553 61.300 -0.656 0.000 1.021 280 I CB 2.118 39.987 38.000 -0.219 0.000 1.233 280 I HN 0.790 nan 8.210 nan 0.000 0.427 281 K N 2.380 122.890 120.400 0.182 0.000 2.345 281 K HA 0.727 5.046 4.320 -0.002 0.000 0.255 281 K C -0.213 176.446 176.600 0.099 0.000 0.934 281 K CA -0.260 56.137 56.287 0.183 0.000 0.801 281 K CB 1.272 33.905 32.500 0.221 0.000 1.137 281 K HN 0.889 nan 8.250 nan 0.000 0.424 282 T N -1.416 113.179 114.554 0.068 0.000 2.847 282 T HA 0.496 4.845 4.350 -0.002 0.000 0.279 282 T C 1.826 176.554 174.700 0.048 0.000 0.984 282 T CA 0.364 62.497 62.100 0.056 0.000 0.988 282 T CB 1.216 70.114 68.868 0.050 0.000 1.040 282 T HN 0.917 nan 8.240 nan 0.000 0.528 283 K N 1.000 121.426 120.400 0.043 0.000 2.059 283 K HA -0.226 4.093 4.320 -0.002 0.000 0.212 283 K C 1.707 178.324 176.600 0.027 0.000 1.050 283 K CA 2.594 58.902 56.287 0.034 0.000 0.927 283 K CB -1.773 30.747 32.500 0.032 0.000 0.714 283 K HN 0.847 nan 8.250 nan 0.000 0.447 284 D N -1.445 118.971 120.400 0.026 0.000 2.120 284 D HA 0.006 4.645 4.640 -0.002 0.000 0.191 284 D C 1.630 177.940 176.300 0.016 0.000 0.994 284 D CA 2.588 56.600 54.000 0.020 0.000 0.838 284 D CB -0.281 40.531 40.800 0.020 0.000 0.976 284 D HN 0.747 nan 8.370 nan 0.000 0.447 285 G N -2.086 106.726 108.800 0.020 0.000 3.732 285 G HA2 0.111 4.070 3.960 -0.002 0.000 0.220 285 G HA3 0.111 4.070 3.960 -0.002 0.000 0.220 285 G C 0.348 175.258 174.900 0.016 0.000 0.903 285 G CA 0.385 45.494 45.100 0.016 0.000 0.896 285 G HN 0.625 nan 8.290 nan 0.000 0.685 286 K N 0.837 121.248 120.400 0.018 0.000 2.326 286 K HA 0.745 5.064 4.320 -0.002 0.000 0.275 286 K C 0.513 177.125 176.600 0.019 0.000 1.018 286 K CA 0.625 56.918 56.287 0.010 0.000 0.962 286 K CB 0.420 32.924 32.500 0.007 0.000 0.953 286 K HN 1.393 nan 8.250 nan 0.000 0.475 287 T N -1.244 113.313 114.554 0.004 0.000 2.907 287 T HA 0.629 4.978 4.350 -0.002 0.000 0.292 287 T C -0.550 174.087 174.700 -0.104 0.000 1.043 287 T CA -0.759 61.349 62.100 0.015 0.000 1.003 287 T CB 1.605 70.552 68.868 0.131 0.000 1.084 287 T HN 0.623 nan 8.240 nan 0.000 0.483 288 Q N 0.305 119.966 119.800 -0.231 0.000 2.331 288 Q HA 0.504 4.843 4.340 -0.002 0.000 0.272 288 Q C -1.587 173.947 176.000 -0.777 0.000 1.062 288 Q CA -0.550 54.916 55.803 -0.561 0.000 0.806 288 Q CB 2.221 30.526 28.738 -0.721 0.000 1.312 288 Q HN 0.810 nan 8.270 nan 0.000 0.431 289 E N 2.637 122.370 120.200 -0.778 0.000 2.256 289 E HA 0.376 4.725 4.350 -0.002 0.000 0.268 289 E C -1.439 174.832 176.600 -0.549 0.000 0.877 289 E CA -0.575 55.508 56.400 -0.527 0.000 0.757 289 E CB 1.539 31.136 29.700 -0.172 0.000 1.183 289 E HN 0.470 nan 8.360 nan 0.000 0.418 290 W N 1.858 123.096 121.300 -0.103 0.000 2.689 290 W HA 0.316 4.976 4.660 -0.002 0.000 0.340 290 W C 0.128 176.620 176.519 -0.045 0.000 1.060 290 W CA -0.683 56.633 57.345 -0.049 0.000 1.218 290 W CB 1.465 30.978 29.460 0.088 0.000 1.410 290 W HN 0.522 nan 8.180 nan 0.000 0.528 291 E N 2.256 122.416 120.200 -0.068 0.000 2.259 291 E HA 0.178 4.527 4.350 -0.002 0.000 0.281 291 E C -0.389 176.149 176.600 -0.104 0.000 1.037 291 E CA -0.240 55.887 56.400 -0.455 0.000 0.854 291 E CB 0.724 29.958 29.700 -0.776 0.000 1.051 291 E HN 0.303 nan 8.360 nan 0.000 0.409 292 M N 4.415 123.918 119.600 -0.161 0.000 2.264 292 M HA 0.126 4.605 4.480 -0.002 0.000 0.340 292 M C -0.756 175.460 176.300 -0.140 0.000 1.420 292 M CA 0.271 55.414 55.300 -0.262 0.000 1.254 292 M CB 0.347 32.571 32.600 -0.627 0.000 1.575 292 M HN 0.296 nan 8.290 nan 0.000 0.452 293 D N 3.325 123.828 120.400 0.172 0.000 2.318 293 D HA 0.299 4.938 4.640 -0.002 0.000 0.233 293 D C -1.037 175.401 176.300 0.230 0.000 1.348 293 D CA -0.250 53.877 54.000 0.211 0.000 0.983 293 D CB 0.947 41.886 40.800 0.233 0.000 1.416 293 D HN 0.507 nan 8.370 nan 0.000 0.558 294 N N 2.336 121.098 118.700 0.104 0.000 2.448 294 N HA 0.356 5.095 4.740 -0.002 0.000 0.274 294 N C -1.606 173.832 175.510 -0.119 0.000 1.239 294 N CA -1.528 51.424 53.050 -0.163 0.000 0.982 294 N CB 1.046 39.148 38.487 -0.641 0.000 1.199 294 N HN 0.112 nan 8.380 nan 0.000 0.576 295 P HA -0.088 nan 4.420 nan 0.000 0.214 295 P C 0.450 177.714 177.300 -0.059 0.000 1.163 295 P CA 1.077 64.145 63.100 -0.053 0.000 0.883 295 P CB -0.032 31.665 31.700 -0.004 0.000 0.788 296 G N -1.310 107.423 108.800 -0.112 0.000 2.695 296 G HA2 0.148 4.107 3.960 -0.002 0.000 0.213 296 G HA3 0.148 4.107 3.960 -0.002 0.000 0.213 296 G C -0.434 174.424 174.900 -0.071 0.000 1.406 296 G CA -0.269 44.787 45.100 -0.074 0.000 1.049 296 G HN 0.073 nan 8.290 nan 0.000 0.573 297 N N 1.197 119.865 118.700 -0.052 0.000 2.405 297 N HA 0.118 4.857 4.740 -0.002 0.000 0.260 297 N C -0.579 174.900 175.510 -0.051 0.000 1.152 297 N CA -0.134 52.895 53.050 -0.034 0.000 0.948 297 N CB 0.188 38.666 38.487 -0.014 0.000 1.111 297 N HN 0.239 nan 8.380 nan 0.000 0.485 298 D N 3.060 123.437 120.400 -0.039 0.000 2.341 298 D HA 0.092 4.731 4.640 -0.002 0.000 0.245 298 D C 0.247 176.558 176.300 0.019 0.000 1.106 298 D CA 0.141 54.060 54.000 -0.135 0.000 0.905 298 D CB 0.502 41.239 40.800 -0.104 0.000 1.202 298 D HN 0.581 nan 8.370 nan 0.000 0.426 299 F N -0.950 119.045 119.950 0.075 0.000 3.039 299 F HA -0.262 4.264 4.527 -0.002 0.000 0.287 299 F C 0.785 176.660 175.800 0.125 0.000 0.956 299 F CA 0.003 58.061 58.000 0.095 0.000 0.971 299 F CB -1.737 37.215 39.000 -0.079 0.000 0.943 299 F HN 0.221 nan 8.300 nan 0.000 0.766 300 M N -0.743 118.966 119.600 0.181 0.000 2.228 300 M HA 0.204 4.683 4.480 -0.002 0.000 0.326 300 M C 1.026 177.422 176.300 0.160 0.000 1.122 300 M CA -0.114 55.274 55.300 0.147 0.000 1.161 300 M CB 0.284 32.934 32.600 0.085 0.000 1.437 300 M HN 0.112 nan 8.290 nan 0.000 0.465 301 T N 2.026 116.659 114.554 0.131 0.000 2.831 301 T HA 0.206 4.555 4.350 -0.002 0.000 0.291 301 T C 1.189 175.934 174.700 0.075 0.000 0.981 301 T CA 1.321 63.480 62.100 0.098 0.000 1.174 301 T CB 0.049 68.970 68.868 0.088 0.000 0.929 301 T HN 1.009 nan 8.240 nan 0.000 0.532 302 G N 3.198 112.029 108.800 0.052 0.000 2.225 302 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.254 302 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.254 302 G C 0.451 175.386 174.900 0.057 0.000 0.988 302 G CA 0.186 45.310 45.100 0.040 0.000 0.625 302 G HN 1.169 nan 8.290 nan 0.000 0.527 303 S N -0.393 115.350 115.700 0.072 0.000 2.603 303 S HA 0.635 5.104 4.470 -0.002 0.000 0.268 303 S C -0.062 174.556 174.600 0.030 0.000 1.317 303 S CA -0.077 58.164 58.200 0.068 0.000 1.012 303 S CB 1.791 65.028 63.200 0.060 0.000 0.926 303 S HN 0.406 nan 8.310 nan 0.000 0.539 304 K N 1.674 122.084 120.400 0.018 0.000 2.389 304 K HA 0.367 4.686 4.320 -0.002 0.000 0.261 304 K C -1.162 175.346 176.600 -0.154 0.000 1.014 304 K CA -0.510 55.701 56.287 -0.127 0.000 0.920 304 K CB 0.846 33.281 32.500 -0.109 0.000 1.149 304 K HN 0.591 nan 8.250 nan 0.000 0.444 305 D N 1.308 121.565 120.400 -0.239 0.000 2.268 305 D HA 0.309 4.948 4.640 -0.002 0.000 0.249 305 D C -0.508 175.575 176.300 -0.361 0.000 1.008 305 D CA -0.195 53.627 54.000 -0.297 0.000 0.939 305 D CB 2.134 42.694 40.800 -0.400 0.000 1.170 305 D HN 0.285 nan 8.370 nan 0.000 0.468 306 T N 1.568 115.822 114.554 -0.499 0.000 2.815 306 T HA 0.386 4.735 4.350 -0.002 0.000 0.289 306 T C -0.804 173.428 174.700 -0.780 0.000 1.000 306 T CA -0.548 61.319 62.100 -0.390 0.000 0.958 306 T CB 0.261 69.032 68.868 -0.162 0.000 0.944 306 T HN 0.122 nan 8.240 nan 0.000 0.442 307 Y N 1.231 121.337 120.300 -0.324 0.000 2.341 307 Y HA 0.521 5.070 4.550 -0.002 0.000 0.338 307 Y C 0.777 176.036 175.900 -1.069 0.000 0.965 307 Y CA -0.954 56.782 58.100 -0.607 0.000 1.108 307 Y CB 1.637 39.784 38.460 -0.522 0.000 1.180 307 Y HN 0.460 nan 8.280 nan 0.000 0.458 308 T N 4.785 118.854 114.554 -0.809 0.000 2.797 308 T HA 0.549 4.898 4.350 -0.002 0.000 0.279 308 T C -1.060 173.125 174.700 -0.860 0.000 0.991 308 T CA -0.583 61.044 62.100 -0.788 0.000 0.979 308 T CB 0.163 68.779 68.868 -0.419 0.000 0.943 308 T HN 0.191 nan 8.240 nan 0.000 0.444 309 F N 1.507 121.174 119.950 -0.472 0.000 2.467 309 F HA 0.590 5.115 4.527 -0.002 0.000 0.336 309 F C 0.636 176.145 175.800 -0.486 0.000 1.123 309 F CA -1.453 56.036 58.000 -0.851 0.000 0.964 309 F CB 0.925 39.001 39.000 -1.540 0.000 1.136 309 F HN 0.491 nan 8.300 nan 0.000 0.447 310 K N 4.078 124.493 120.400 0.024 0.000 2.266 310 K HA 0.598 4.917 4.320 -0.002 0.000 0.274 310 K C -0.672 176.231 176.600 0.506 0.000 1.090 310 K CA -0.739 55.701 56.287 0.256 0.000 0.925 310 K CB 0.068 32.740 32.500 0.287 0.000 1.225 310 K HN 0.580 nan 8.250 nan 0.000 0.458 311 L N 2.293 123.752 121.223 0.394 0.000 2.490 311 L HA 0.224 4.563 4.340 -0.002 0.000 0.274 311 L C 2.188 179.232 176.870 0.290 0.000 1.201 311 L CA 1.037 56.137 54.840 0.433 0.000 0.869 311 L CB 0.724 42.951 42.059 0.281 0.000 1.123 311 L HN 0.823 nan 8.230 nan 0.000 0.484 312 K N 1.733 122.270 120.400 0.228 0.000 2.228 312 K HA -0.049 4.270 4.320 -0.002 0.000 0.202 312 K C 0.723 177.389 176.600 0.110 0.000 1.051 312 K CA 1.232 57.602 56.287 0.139 0.000 0.960 312 K CB -0.403 32.141 32.500 0.073 0.000 0.743 312 K HN 0.684 nan 8.250 nan 0.000 0.458 313 D N 0.607 121.073 120.400 0.110 0.000 2.483 313 D HA 0.310 4.949 4.640 -0.002 0.000 0.220 313 D C 1.382 177.738 176.300 0.093 0.000 1.173 313 D CA 0.620 54.672 54.000 0.088 0.000 0.964 313 D CB 0.692 41.537 40.800 0.076 0.000 1.046 313 D HN 0.470 nan 8.370 nan 0.000 0.517 314 E N 3.317 123.568 120.200 0.086 0.000 2.097 314 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 314 E C 0.808 177.450 176.600 0.069 0.000 1.000 314 E CA 1.095 57.544 56.400 0.082 0.000 0.804 314 E CB -0.554 29.191 29.700 0.074 0.000 0.740 314 E HN 0.437 nan 8.360 nan 0.000 0.454 315 N N 0.723 119.459 118.700 0.061 0.000 3.245 315 N HA 0.295 5.034 4.740 -0.002 0.000 0.296 315 N C -1.075 174.467 175.510 0.053 0.000 1.254 315 N CA -0.030 53.052 53.050 0.052 0.000 1.190 315 N CB 0.611 39.124 38.487 0.044 0.000 1.460 315 N HN 0.241 nan 8.380 nan 0.000 0.538 316 L N 0.716 121.975 121.223 0.059 0.000 2.381 316 L HA 0.603 4.942 4.340 -0.002 0.000 0.268 316 L C -0.062 176.841 176.870 0.056 0.000 0.997 316 L CA -0.847 54.029 54.840 0.060 0.000 0.818 316 L CB 1.406 43.509 42.059 0.074 0.000 1.310 316 L HN 0.239 nan 8.230 nan 0.000 0.416 317 K N 3.403 123.834 120.400 0.051 0.000 2.208 317 K HA 0.623 4.942 4.320 -0.002 0.000 0.247 317 K C 0.933 177.564 176.600 0.051 0.000 0.953 317 K CA -0.140 56.175 56.287 0.047 0.000 0.837 317 K CB 0.539 33.064 32.500 0.041 0.000 1.131 317 K HN 0.689 nan 8.250 nan 0.000 0.431 318 I N 0.255 120.854 120.570 0.049 0.000 2.264 318 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 318 I C 1.199 177.348 176.117 0.053 0.000 1.111 318 I CA 1.363 62.695 61.300 0.053 0.000 1.382 318 I CB 0.008 38.036 38.000 0.048 0.000 1.060 318 I HN 0.720 nan 8.210 nan 0.000 0.418 319 D N 0.827 121.255 120.400 0.047 0.000 2.312 319 D HA -0.124 4.515 4.640 -0.002 0.000 0.211 319 D C 1.528 177.856 176.300 0.046 0.000 0.964 319 D CA 0.908 54.935 54.000 0.045 0.000 0.877 319 D CB -0.217 40.606 40.800 0.039 0.000 0.924 319 D HN 0.357 nan 8.370 nan 0.000 0.515 320 D N 0.395 120.823 120.400 0.048 0.000 2.312 320 D HA -0.014 4.625 4.640 -0.002 0.000 0.211 320 D C 0.892 177.225 176.300 0.054 0.000 0.964 320 D CA 0.239 54.267 54.000 0.048 0.000 0.877 320 D CB 0.366 41.194 40.800 0.047 0.000 0.924 320 D HN 0.305 nan 8.370 nan 0.000 0.515 321 I N 1.930 122.537 120.570 0.061 0.000 2.278 321 I HA 0.006 4.175 4.170 -0.002 0.000 0.300 321 I C 1.663 177.820 176.117 0.066 0.000 1.174 321 I CA 0.013 61.353 61.300 0.068 0.000 1.347 321 I CB 0.610 38.657 38.000 0.079 0.000 1.473 321 I HN -0.125 nan 8.210 nan 0.000 0.595 322 Q N 4.536 124.374 119.800 0.064 0.000 2.230 322 Q HA -0.037 4.302 4.340 -0.002 0.000 0.202 322 Q C -0.072 175.975 176.000 0.079 0.000 0.963 322 Q CA 1.163 57.005 55.803 0.064 0.000 0.866 322 Q CB 0.402 29.172 28.738 0.055 0.000 0.931 322 Q HN 0.662 nan 8.270 nan 0.000 0.452 323 N N -0.702 118.055 118.700 0.096 0.000 2.284 323 N HA 0.548 5.287 4.740 -0.002 0.000 0.289 323 N C -1.718 173.844 175.510 0.086 0.000 1.179 323 N CA -0.472 52.660 53.050 0.137 0.000 0.774 323 N CB 1.907 40.526 38.487 0.220 0.000 1.548 323 N HN -0.014 nan 8.380 nan 0.000 0.473 324 M N 1.280 120.945 119.600 0.108 0.000 2.365 324 M HA 0.473 4.952 4.480 -0.002 0.000 0.287 324 M C -1.977 174.364 176.300 0.070 0.000 1.154 324 M CA -0.574 54.662 55.300 -0.108 0.000 0.941 324 M CB 2.166 34.771 32.600 0.007 0.000 1.704 324 M HN 0.743 nan 8.290 nan 0.000 0.479 325 W N 3.690 124.845 121.300 -0.241 0.000 3.213 325 W HA 0.814 5.472 4.660 -0.002 0.000 0.318 325 W C -2.096 174.374 176.519 -0.081 0.000 1.248 325 W CA -1.047 56.252 57.345 -0.077 0.000 1.187 325 W CB 0.350 29.768 29.460 -0.071 0.000 1.403 325 W HN 0.691 nan 8.180 nan 0.000 0.556 326 I N 1.066 121.827 120.570 0.320 0.000 2.607 326 I HA 0.804 4.973 4.170 -0.002 0.000 0.305 326 I C -0.466 175.898 176.117 0.413 0.000 0.995 326 I CA -1.374 60.096 61.300 0.283 0.000 1.148 326 I CB 2.051 40.189 38.000 0.230 0.000 1.323 326 I HN 0.777 nan 8.210 nan 0.000 0.461 327 R N 3.938 124.640 120.500 0.337 0.000 2.564 327 R HA 0.430 4.769 4.340 -0.002 0.000 0.284 327 R C -1.470 174.964 176.300 0.223 0.000 1.031 327 R CA -0.797 55.477 56.100 0.290 0.000 0.904 327 R CB 2.030 32.523 30.300 0.322 0.000 1.199 327 R HN 0.851 nan 8.270 nan 0.000 0.443 328 K N 1.598 122.087 120.400 0.149 0.000 2.110 328 K HA 0.603 4.922 4.320 -0.002 0.000 0.263 328 K C -0.975 175.720 176.600 0.159 0.000 0.975 328 K CA -0.278 56.084 56.287 0.125 0.000 0.895 328 K CB 1.328 33.867 32.500 0.065 0.000 1.060 328 K HN 0.653 nan 8.250 nan 0.000 0.448 329 R N 2.805 123.436 120.500 0.219 0.000 2.476 329 R HA 0.297 4.636 4.340 -0.002 0.000 0.305 329 R C -0.998 175.399 176.300 0.163 0.000 0.965 329 R CA -0.949 55.282 56.100 0.218 0.000 0.867 329 R CB 0.906 31.416 30.300 0.350 0.000 1.176 329 R HN 0.628 nan 8.270 nan 0.000 0.447 330 K N 2.024 122.488 120.400 0.106 0.000 2.447 330 K HA 0.037 4.356 4.320 -0.002 0.000 0.281 330 K C 0.707 177.318 176.600 0.018 0.000 1.031 330 K CA 0.038 56.362 56.287 0.061 0.000 1.019 330 K CB 0.140 32.674 32.500 0.057 0.000 0.918 330 K HN 0.673 nan 8.250 nan 0.000 0.476 331 Y N 3.457 123.602 120.300 -0.260 0.000 2.133 331 Y HA -0.167 4.382 4.550 -0.002 0.000 0.287 331 Y C 1.121 176.951 175.900 -0.115 0.000 1.134 331 Y CA 2.120 59.970 58.100 -0.418 0.000 1.133 331 Y CB -0.140 38.020 38.460 -0.500 0.000 0.987 331 Y HN 0.742 nan 8.280 nan 0.000 0.502 332 T N -3.538 110.869 114.554 -0.245 0.000 2.538 332 T HA 0.631 4.980 4.350 -0.002 0.000 0.216 332 T C 0.951 175.623 174.700 -0.047 0.000 0.763 332 T CA -0.153 61.809 62.100 -0.231 0.000 1.313 332 T CB 0.429 69.103 68.868 -0.324 0.000 1.592 332 T HN 0.072 nan 8.240 nan 0.000 0.466 333 A N -0.546 122.269 122.820 -0.009 0.000 2.390 333 A HA 0.524 4.843 4.320 -0.002 0.000 0.232 333 A C 0.217 177.822 177.584 0.036 0.000 1.233 333 A CA -0.542 51.499 52.037 0.007 0.000 0.907 333 A CB -0.662 18.328 19.000 -0.016 0.000 0.967 333 A HN 0.600 nan 8.150 nan 0.000 0.512 334 F N 1.899 121.826 119.950 -0.039 0.000 2.472 334 F HA 0.369 4.895 4.527 -0.002 0.000 0.364 334 F C -2.277 173.535 175.800 0.020 0.000 1.090 334 F CA -2.153 55.846 58.000 -0.003 0.000 1.188 334 F CB 1.190 40.200 39.000 0.016 0.000 1.105 334 F HN -0.006 nan 8.300 nan 0.000 0.536 335 P HA 0.062 nan 4.420 nan 0.000 0.238 335 P C -1.237 176.243 177.300 0.299 0.000 1.794 335 P CA -0.070 63.113 63.100 0.138 0.000 1.088 335 P CB 0.149 31.826 31.700 -0.037 0.000 1.923 336 D N 2.457 123.078 120.400 0.369 0.000 2.435 336 D HA 0.215 4.854 4.640 -0.002 0.000 0.230 336 D C 0.459 176.915 176.300 0.261 0.000 1.215 336 D CA 0.214 54.396 54.000 0.303 0.000 0.947 336 D CB 0.833 41.763 40.800 0.216 0.000 1.048 336 D HN 0.231 nan 8.370 nan 0.000 0.512 337 A N 3.113 126.098 122.820 0.274 0.000 2.322 337 A HA 0.312 4.631 4.320 -0.002 0.000 0.269 337 A C -0.792 177.125 177.584 0.554 0.000 1.094 337 A CA -0.366 51.880 52.037 0.349 0.000 0.807 337 A CB 0.670 19.814 19.000 0.241 0.000 1.047 337 A HN 0.541 nan 8.150 nan 0.000 0.487 338 Y N 0.729 121.238 120.300 0.347 0.000 2.409 338 Y HA 0.550 5.099 4.550 -0.002 0.000 0.343 338 Y C -0.239 175.623 175.900 -0.063 0.000 0.973 338 Y CA -0.707 57.475 58.100 0.137 0.000 1.064 338 Y CB 1.635 40.094 38.460 -0.002 0.000 1.207 338 Y HN 0.605 nan 8.280 nan 0.000 0.452 339 K N 8.770 128.513 120.400 -1.095 0.000 2.521 339 K HA 0.395 4.714 4.320 -0.002 0.000 0.248 339 K C -2.976 172.943 176.600 -1.136 0.000 0.978 339 K CA -2.329 53.241 56.287 -1.195 0.000 0.947 339 K CB 1.245 32.786 32.500 -1.597 0.000 1.165 339 K HN 0.399 nan 8.250 nan 0.000 0.445 340 P HA 0.067 nan 4.420 nan 0.000 0.281 340 P C -0.091 177.008 177.300 -0.334 0.000 1.252 340 P CA 0.005 62.815 63.100 -0.483 0.000 0.778 340 P CB 1.464 33.047 31.700 -0.196 0.000 0.895 341 E N 2.935 123.001 120.200 -0.223 0.000 2.122 341 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 341 E C 0.421 176.968 176.600 -0.089 0.000 0.977 341 E CA 0.468 56.775 56.400 -0.156 0.000 0.820 341 E CB 0.292 29.922 29.700 -0.117 0.000 0.770 341 E HN 0.501 nan 8.360 nan 0.000 0.462 342 N N -0.338 118.328 118.700 -0.057 0.000 2.935 342 N HA 0.139 4.878 4.740 -0.002 0.000 0.248 342 N C -1.868 173.649 175.510 0.012 0.000 1.276 342 N CA -0.523 52.520 53.050 -0.011 0.000 0.906 342 N CB 1.529 40.025 38.487 0.016 0.000 1.564 342 N HN 0.105 nan 8.380 nan 0.000 0.500 343 I N 0.417 121.011 120.570 0.040 0.000 2.569 343 I HA 0.508 4.677 4.170 -0.002 0.000 0.290 343 I C -1.442 174.710 176.117 0.059 0.000 1.088 343 I CA -0.522 60.817 61.300 0.064 0.000 1.047 343 I CB 1.582 39.646 38.000 0.107 0.000 1.237 343 I HN 0.389 nan 8.210 nan 0.000 0.421 344 K N 7.831 128.261 120.400 0.050 0.000 2.221 344 K HA 0.596 4.915 4.320 -0.002 0.000 0.258 344 K C -1.171 175.422 176.600 -0.011 0.000 0.944 344 K CA -0.828 55.454 56.287 -0.008 0.000 0.823 344 K CB 2.043 34.508 32.500 -0.058 0.000 1.113 344 K HN 0.445 nan 8.250 nan 0.000 0.431 345 I N 4.282 124.836 120.570 -0.027 0.000 2.377 345 I HA 0.397 4.566 4.170 -0.002 0.000 0.293 345 I C -0.043 176.028 176.117 -0.077 0.000 0.987 345 I CA -0.656 60.626 61.300 -0.030 0.000 1.185 345 I CB 1.218 39.249 38.000 0.052 0.000 1.341 345 I HN 0.540 nan 8.210 nan 0.000 0.455 346 I N 4.900 125.408 120.570 -0.104 0.000 2.436 346 I HA 0.549 4.718 4.170 -0.002 0.000 0.289 346 I C -0.179 175.889 176.117 -0.082 0.000 1.010 346 I CA -0.597 60.632 61.300 -0.118 0.000 1.098 346 I CB 2.115 40.008 38.000 -0.179 0.000 1.266 346 I HN 0.650 nan 8.210 nan 0.000 0.434 347 A N 5.404 128.196 122.820 -0.045 0.000 2.340 347 A HA 0.556 4.875 4.320 -0.002 0.000 0.297 347 A C -0.234 177.345 177.584 -0.008 0.000 1.195 347 A CA -0.464 51.562 52.037 -0.019 0.000 0.769 347 A CB 0.430 19.437 19.000 0.012 0.000 1.163 347 A HN 0.800 nan 8.150 nan 0.000 0.472 348 N N 1.608 120.302 118.700 -0.009 0.000 2.663 348 N HA -0.183 4.556 4.740 -0.002 0.000 0.263 348 N C 1.044 176.565 175.510 0.019 0.000 1.109 348 N CA 1.880 54.939 53.050 0.015 0.000 0.701 348 N CB -1.075 37.429 38.487 0.030 0.000 0.879 348 N HN 2.121 nan 8.380 nan 0.000 0.550 349 G N -0.430 108.372 108.800 0.004 0.000 2.216 349 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.269 349 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.269 349 G C 0.144 175.021 174.900 -0.037 0.000 0.981 349 G CA 1.461 46.558 45.100 -0.005 0.000 0.658 349 G HN 0.774 nan 8.290 nan 0.000 0.539 350 K N 0.342 120.728 120.400 -0.022 0.000 2.376 350 K HA 0.597 4.916 4.320 -0.002 0.000 0.257 350 K C 0.415 176.997 176.600 -0.029 0.000 0.939 350 K CA -0.891 55.394 56.287 -0.004 0.000 0.809 350 K CB 1.765 34.279 32.500 0.023 0.000 1.121 350 K HN 0.041 nan 8.250 nan 0.000 0.425 351 V N 4.731 124.615 119.914 -0.049 0.000 2.694 351 V HA -0.025 4.094 4.120 -0.002 0.000 0.306 351 V C 0.960 177.019 176.094 -0.058 0.000 1.054 351 V CA 0.323 62.528 62.300 -0.158 0.000 1.161 351 V CB 0.975 32.503 31.823 -0.492 0.000 0.916 351 V HN 0.775 nan 8.190 nan 0.000 0.490 352 V N 2.191 122.070 119.914 -0.059 0.000 3.382 352 V HA 0.502 4.621 4.120 -0.002 0.000 0.296 352 V C -0.117 175.989 176.094 0.021 0.000 1.529 352 V CA -0.110 62.194 62.300 0.008 0.000 1.048 352 V CB 0.741 32.578 31.823 0.023 0.000 0.878 352 V HN 0.500 nan 8.190 nan 0.000 0.442 353 V N 0.895 120.800 119.914 -0.014 0.000 2.882 353 V HA 0.577 4.695 4.120 -0.002 0.000 0.295 353 V C -1.631 174.452 176.094 -0.018 0.000 1.273 353 V CA 0.053 62.367 62.300 0.023 0.000 0.949 353 V CB 2.012 33.874 31.823 0.066 0.000 1.071 353 V HN 0.333 nan 8.190 nan 0.000 0.432 354 D N 3.138 123.550 120.400 0.021 0.000 2.997 354 D HA 0.297 4.936 4.640 -0.002 0.000 0.362 354 D C 0.253 176.592 176.300 0.066 0.000 1.298 354 D CA -0.015 53.992 54.000 0.012 0.000 0.756 354 D CB 0.788 41.597 40.800 0.014 0.000 1.216 354 D HN 0.719 nan 8.370 nan 0.000 0.496 355 K N 1.300 121.748 120.400 0.080 0.000 2.378 355 K HA 0.222 4.541 4.320 -0.002 0.000 0.288 355 K C 0.177 176.824 176.600 0.078 0.000 1.057 355 K CA -0.295 56.052 56.287 0.100 0.000 0.971 355 K CB 0.147 32.734 32.500 0.145 0.000 0.975 355 K HN 0.207 nan 8.250 nan 0.000 0.475 356 D N 1.743 122.184 120.400 0.070 0.000 2.362 356 D HA 0.380 5.019 4.640 -0.002 0.000 0.242 356 D C 0.843 177.167 176.300 0.040 0.000 1.132 356 D CA -0.001 54.023 54.000 0.041 0.000 0.907 356 D CB 1.128 41.951 40.800 0.038 0.000 1.195 356 D HN 0.541 nan 8.370 nan 0.000 0.429 357 I N 0.389 120.948 120.570 -0.019 0.000 3.738 357 I HA -0.041 4.128 4.170 -0.002 0.000 0.250 357 I C 0.838 176.908 176.117 -0.079 0.000 1.117 357 I CA -0.385 60.881 61.300 -0.056 0.000 1.624 357 I CB 0.112 37.971 38.000 -0.234 0.000 1.637 357 I HN 0.243 nan 8.210 nan 0.000 0.431 358 N N 2.045 120.645 118.700 -0.166 0.000 2.713 358 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 358 N C 0.109 175.506 175.510 -0.189 0.000 1.117 358 N CA 1.113 54.045 53.050 -0.196 0.000 0.770 358 N CB -0.863 37.556 38.487 -0.113 0.000 1.137 358 N HN 0.549 nan 8.380 nan 0.000 0.566 359 E N -1.124 118.984 120.200 -0.155 0.000 2.280 359 E HA 0.263 4.612 4.350 -0.002 0.000 0.264 359 E C -0.425 176.086 176.600 -0.149 0.000 1.064 359 E CA -0.619 55.760 56.400 -0.034 0.000 0.900 359 E CB 0.670 30.458 29.700 0.146 0.000 1.123 359 E HN 0.084 nan 8.360 nan 0.000 0.418 360 W N 2.331 123.633 121.300 0.003 0.000 2.365 360 W HA 0.371 5.030 4.660 -0.002 0.000 0.316 360 W C -0.340 176.212 176.519 0.055 0.000 1.164 360 W CA -0.305 57.038 57.345 -0.003 0.000 1.204 360 W CB 0.658 30.125 29.460 0.012 0.000 1.213 360 W HN 0.262 nan 8.180 nan 0.000 0.539 361 I N 4.106 124.869 120.570 0.321 0.000 2.382 361 I HA 0.309 4.478 4.170 -0.002 0.000 0.286 361 I C 0.025 176.315 176.117 0.290 0.000 1.002 361 I CA -0.664 60.808 61.300 0.286 0.000 1.135 361 I CB 0.875 39.028 38.000 0.255 0.000 1.288 361 I HN 0.374 nan 8.210 nan 0.000 0.448 362 S N 3.848 119.679 115.700 0.219 0.000 2.638 362 S HA 0.958 5.427 4.470 -0.002 0.000 0.302 362 S C 0.207 174.877 174.600 0.117 0.000 1.096 362 S CA -0.075 58.223 58.200 0.164 0.000 0.953 362 S CB 2.186 65.453 63.200 0.112 0.000 1.107 362 S HN 1.148 nan 8.310 nan 0.000 0.503 363 G N 2.039 110.895 108.800 0.093 0.000 2.528 363 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.262 363 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.262 363 G C -0.294 174.650 174.900 0.074 0.000 1.200 363 G CA 0.240 45.381 45.100 0.069 0.000 0.951 363 G HN 0.882 nan 8.290 nan 0.000 0.566 364 N N 1.169 119.903 118.700 0.057 0.000 2.321 364 N HA 0.429 5.168 4.740 -0.002 0.000 0.242 364 N C 0.363 175.901 175.510 0.047 0.000 1.141 364 N CA 0.564 53.647 53.050 0.054 0.000 0.864 364 N CB 0.807 39.313 38.487 0.031 0.000 1.100 364 N HN 0.617 nan 8.380 nan 0.000 0.510 365 S N -0.058 115.683 115.700 0.069 0.000 2.559 365 S HA 0.081 4.550 4.470 -0.002 0.000 0.282 365 S C 0.483 175.133 174.600 0.083 0.000 1.336 365 S CA 0.214 58.457 58.200 0.071 0.000 1.037 365 S CB 0.462 63.733 63.200 0.119 0.000 0.853 365 S HN 0.197 nan 8.310 nan 0.000 0.523 366 T N 2.624 117.205 114.554 0.045 0.000 3.150 366 T HA 0.213 4.562 4.350 -0.002 0.000 0.383 366 T C -0.737 174.015 174.700 0.088 0.000 1.313 366 T CA -0.289 61.837 62.100 0.043 0.000 1.235 366 T CB -0.217 68.553 68.868 -0.164 0.000 1.088 366 T HN 0.504 nan 8.240 nan 0.000 0.556 367 Y N 3.360 123.719 120.300 0.098 0.000 2.632 367 Y HA 0.130 4.678 4.550 -0.002 0.000 0.329 367 Y C 0.612 176.612 175.900 0.167 0.000 1.174 367 Y CA 0.104 58.275 58.100 0.117 0.000 1.469 367 Y CB 0.215 38.757 38.460 0.136 0.000 1.242 367 Y HN 0.463 nan 8.280 nan 0.000 0.540 368 N N 5.780 124.463 118.700 -0.029 0.000 2.456 368 N HA 0.274 5.013 4.740 -0.002 0.000 0.288 368 N C 0.670 176.296 175.510 0.193 0.000 1.059 368 N CA -0.307 52.820 53.050 0.129 0.000 0.946 368 N CB 0.894 39.392 38.487 0.018 0.000 1.150 368 N HN 0.702 nan 8.380 nan 0.000 0.479 369 I N -3.056 117.674 120.570 0.267 0.000 4.227 369 I HA 0.449 4.618 4.170 -0.002 0.000 0.334 369 I C 0.354 176.575 176.117 0.174 0.000 1.341 369 I CA -0.012 61.441 61.300 0.256 0.000 1.123 369 I CB -0.203 37.969 38.000 0.288 0.000 1.097 369 I HN 0.286 nan 8.210 nan 0.000 0.399 370 K N 0.000 120.490 120.400 0.149 0.000 2.780 370 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 370 K CA 0.000 56.355 56.287 0.114 0.000 0.838 370 K CB 0.000 32.567 32.500 0.111 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543