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 1xks_1_A DATA FIRST_RESID 75 DATA SEQUENCE ESVNYDVKTF GSSLPVKVME ALTLAEVDDQ LTINIDEGGW ACLVCKEKLI DATA SEQUENCE IWKIALSPIT KLSVCKELQL PPSDFHWSAD LVALSYSSXX XXXXXTQAVA DATA SEQUENCE VMVATREGSI RYWPSLAGED TYTEAFVXXX XDKTYSFLTA VQGGSFILSS DATA SEQUENCE SGSQLIRLIP ESSGKIHQHI LPQGQGMXXX XXXXXXXXXX XXXXXSDLTL DATA SEQUENCE SSVLWDRERS SFYSLTSSNI SKWELDDSSE KHAYSWDINR ALKENITDAI DATA SEQUENCE WGSESNYEAI KEGVNIRYLD LKQNCDGLVI LAAAWHSADN PCLIYYSLIT DATA SEQUENCE IEDNGCQMSD AVTVEVTQYN PPFQSEDLIL CQLTVPNFSN QTAYLYNESA DATA SEQUENCE VYVCSTGTGK FSLPQEKIVF NAQGDSVLGA GACGGVPIIF SRNSGLVSIT DATA SEQUENCE SRE 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 75 E HA 0.000 nan 4.350 nan 0.000 0.291 75 E C 0.000 176.578 176.600 -0.036 0.000 1.382 75 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 75 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 76 S N -0.947 114.739 115.700 -0.023 0.000 2.614 76 S HA 0.413 4.884 4.470 0.001 0.000 0.265 76 S C 1.187 175.804 174.600 0.027 0.000 1.303 76 S CA 0.359 58.568 58.200 0.014 0.000 1.000 76 S CB 0.845 64.088 63.200 0.071 0.000 0.935 76 S HN 1.235 nan 8.310 nan 0.000 0.551 77 V N 2.810 122.750 119.914 0.043 0.000 2.331 77 V HA 0.040 4.160 4.120 0.001 0.000 0.242 77 V C 1.715 177.791 176.094 -0.030 0.000 1.034 77 V CA 1.277 63.584 62.300 0.011 0.000 1.027 77 V CB -0.644 31.189 31.823 0.018 0.000 0.667 77 V HN 0.833 nan 8.190 nan 0.000 0.457 78 N N -1.631 117.036 118.700 -0.056 0.000 2.205 78 N HA 0.172 4.913 4.740 0.001 0.000 0.201 78 N C -0.773 174.366 175.510 -0.618 0.000 1.128 78 N CA 0.190 53.044 53.050 -0.326 0.000 0.867 78 N CB 1.012 39.241 38.487 -0.429 0.000 0.996 78 N HN 0.456 nan 8.380 nan 0.000 0.503 79 Y N 0.493 120.804 120.300 0.017 0.000 2.492 79 Y HA 0.289 4.839 4.550 0.001 0.000 0.346 79 Y C -0.485 175.426 175.900 0.018 0.000 0.997 79 Y CA -1.202 56.917 58.100 0.031 0.000 1.025 79 Y CB 1.444 39.934 38.460 0.051 0.000 1.263 79 Y HN -0.189 nan 8.280 nan 0.000 0.454 80 D N 2.195 122.693 120.400 0.164 0.000 2.225 80 D HA 0.385 5.025 4.640 0.001 0.000 0.248 80 D C -0.882 175.497 176.300 0.132 0.000 1.096 80 D CA -0.156 53.910 54.000 0.110 0.000 0.863 80 D CB 2.229 43.077 40.800 0.080 0.000 1.156 80 D HN 0.164 nan 8.370 nan 0.000 0.450 81 V N 3.816 123.783 119.914 0.088 0.000 2.325 81 V HA 0.282 4.403 4.120 0.001 0.000 0.280 81 V C 0.101 176.241 176.094 0.077 0.000 1.016 81 V CA -0.579 61.775 62.300 0.090 0.000 0.818 81 V CB 0.719 32.563 31.823 0.036 0.000 1.019 81 V HN 0.478 nan 8.190 nan 0.000 0.434 82 K N 1.407 121.868 120.400 0.101 0.000 2.509 82 K HA 0.616 4.937 4.320 0.001 0.000 0.266 82 K C -0.538 176.135 176.600 0.122 0.000 0.987 82 K CA -0.907 55.435 56.287 0.091 0.000 0.868 82 K CB 1.462 34.005 32.500 0.072 0.000 1.421 82 K HN 0.259 nan 8.250 nan 0.000 0.444 83 T N 1.694 116.306 114.554 0.097 0.000 2.819 83 T HA -0.065 4.286 4.350 0.001 0.000 0.282 83 T C -0.678 174.118 174.700 0.160 0.000 1.013 83 T CA 0.449 62.616 62.100 0.111 0.000 1.159 83 T CB -0.396 68.508 68.868 0.060 0.000 1.007 83 T HN 0.389 nan 8.240 nan 0.000 0.514 84 F N 3.040 123.014 119.950 0.041 0.000 2.427 84 F HA 0.580 5.107 4.527 0.001 0.000 0.346 84 F C 0.768 176.597 175.800 0.049 0.000 1.120 84 F CA 0.564 58.586 58.000 0.037 0.000 1.033 84 F CB 0.523 39.543 39.000 0.033 0.000 1.126 84 F HN 0.977 nan 8.300 nan 0.000 0.462 85 G N 3.152 111.650 108.800 -0.503 0.000 2.725 85 G HA2 -0.115 3.845 3.960 0.001 0.000 0.220 85 G HA3 -0.115 3.845 3.960 0.001 0.000 0.220 85 G C -0.786 174.041 174.900 -0.121 0.000 1.357 85 G CA -0.524 44.374 45.100 -0.335 0.000 0.866 85 G HN 0.875 nan 8.290 nan 0.000 0.548 86 S N -0.635 115.023 115.700 -0.070 0.000 2.686 86 S HA 0.687 5.157 4.470 0.001 0.000 0.270 86 S C 0.898 175.495 174.600 -0.006 0.000 1.194 86 S CA 0.092 58.267 58.200 -0.040 0.000 0.990 86 S CB 1.141 64.314 63.200 -0.044 0.000 1.029 86 S HN 1.269 nan 8.310 nan 0.000 0.560 87 S N 1.074 116.762 115.700 -0.020 0.000 2.558 87 S HA 0.096 4.567 4.470 0.001 0.000 0.291 87 S C 0.232 174.805 174.600 -0.045 0.000 1.306 87 S CA -0.230 57.953 58.200 -0.027 0.000 1.056 87 S CB -0.301 62.877 63.200 -0.038 0.000 0.836 87 S HN 0.365 nan 8.310 nan 0.000 0.504 88 L N 3.432 124.613 121.223 -0.070 0.000 2.452 88 L HA 0.249 4.589 4.340 0.001 0.000 0.267 88 L C -1.927 174.800 176.870 -0.237 0.000 1.188 88 L CA -1.882 52.848 54.840 -0.184 0.000 0.821 88 L CB -0.288 41.654 42.059 -0.195 0.000 1.102 88 L HN 0.389 nan 8.230 nan 0.000 0.470 89 P HA -0.037 nan 4.420 nan 0.000 0.267 89 P C 0.810 177.974 177.300 -0.226 0.000 1.200 89 P CA -0.267 62.660 63.100 -0.289 0.000 0.772 89 P CB 0.559 32.022 31.700 -0.396 0.000 0.855 90 V N 3.042 122.872 119.914 -0.140 0.000 2.324 90 V HA -0.293 3.828 4.120 0.001 0.000 0.250 90 V C 2.085 178.115 176.094 -0.108 0.000 1.060 90 V CA 1.905 64.143 62.300 -0.103 0.000 1.042 90 V CB -1.020 30.763 31.823 -0.066 0.000 0.650 90 V HN 0.617 nan 8.190 nan 0.000 0.450 91 K N -0.278 120.052 120.400 -0.117 0.000 2.152 91 K HA -0.128 4.193 4.320 0.001 0.000 0.206 91 K C 1.990 178.512 176.600 -0.131 0.000 1.048 91 K CA 1.381 57.607 56.287 -0.102 0.000 0.933 91 K CB -0.306 32.143 32.500 -0.085 0.000 0.721 91 K HN 0.382 nan 8.250 nan 0.000 0.447 92 V N 0.696 120.471 119.914 -0.232 0.000 2.407 92 V HA -0.219 3.901 4.120 0.001 0.000 0.245 92 V C 2.176 178.190 176.094 -0.133 0.000 1.041 92 V CA 1.197 63.338 62.300 -0.265 0.000 1.040 92 V CB -0.325 31.117 31.823 -0.636 0.000 0.671 92 V HN 0.287 nan 8.190 nan 0.000 0.455 93 M N 0.128 119.646 119.600 -0.136 0.000 2.110 93 M HA -0.231 4.249 4.480 0.001 0.000 0.257 93 M C 2.090 178.363 176.300 -0.045 0.000 1.071 93 M CA 1.762 57.016 55.300 -0.077 0.000 1.096 93 M CB -1.337 31.216 32.600 -0.078 0.000 1.300 93 M HN 0.385 nan 8.290 nan 0.000 0.411 94 E N -0.155 120.016 120.200 -0.048 0.000 2.013 94 E HA -0.204 4.146 4.350 0.001 0.000 0.202 94 E C 2.002 178.596 176.600 -0.011 0.000 1.018 94 E CA 2.008 58.392 56.400 -0.027 0.000 0.834 94 E CB -0.370 29.312 29.700 -0.029 0.000 0.770 94 E HN 0.543 nan 8.360 nan 0.000 0.459 95 A N 0.362 123.175 122.820 -0.011 0.000 1.940 95 A HA -0.257 4.063 4.320 0.001 0.000 0.221 95 A C 2.122 179.729 177.584 0.038 0.000 1.190 95 A CA 1.648 53.694 52.037 0.015 0.000 0.647 95 A CB -0.661 18.349 19.000 0.016 0.000 0.821 95 A HN 0.188 nan 8.150 nan 0.000 0.457 96 L N -1.112 120.134 121.223 0.038 0.000 2.049 96 L HA -0.050 4.290 4.340 0.001 0.000 0.203 96 L C 2.754 179.639 176.870 0.025 0.000 1.074 96 L CA 2.477 57.348 54.840 0.052 0.000 0.749 96 L CB -1.141 40.947 42.059 0.049 0.000 0.907 96 L HN 0.365 nan 8.230 nan 0.000 0.439 97 T N -0.322 114.237 114.554 0.007 0.000 2.759 97 T HA -0.207 4.144 4.350 0.001 0.000 0.269 97 T C 1.814 176.519 174.700 0.008 0.000 1.042 97 T CA 1.728 63.829 62.100 0.002 0.000 1.140 97 T CB -0.312 68.551 68.868 -0.008 0.000 0.864 97 T HN 0.187 nan 8.240 nan 0.000 0.455 98 L N 1.287 122.516 121.223 0.011 0.000 2.072 98 L HA 0.357 4.698 4.340 0.001 0.000 0.205 98 L C 1.294 178.180 176.870 0.027 0.000 1.079 98 L CA 0.742 55.592 54.840 0.016 0.000 0.752 98 L CB -0.961 41.106 42.059 0.013 0.000 0.906 98 L HN 0.161 nan 8.230 nan 0.000 0.436 99 A N 0.876 123.718 122.820 0.038 0.000 2.587 99 A HA 0.037 4.358 4.320 0.001 0.000 0.235 99 A C -0.016 177.595 177.584 0.046 0.000 1.044 99 A CA 0.273 52.341 52.037 0.051 0.000 0.754 99 A CB -0.435 18.607 19.000 0.070 0.000 0.968 99 A HN 0.575 nan 8.150 nan 0.000 0.509 100 E N 1.249 121.479 120.200 0.050 0.000 2.191 100 E HA 0.459 4.809 4.350 0.001 0.000 0.274 100 E C 0.999 177.631 176.600 0.053 0.000 0.948 100 E CA -0.246 56.181 56.400 0.044 0.000 0.802 100 E CB 1.472 31.196 29.700 0.040 0.000 1.137 100 E HN 0.598 nan 8.360 nan 0.000 0.397 101 V N 2.123 122.064 119.914 0.045 0.000 3.061 101 V HA -0.346 3.774 4.120 0.001 0.000 0.269 101 V C 1.730 177.855 176.094 0.052 0.000 1.154 101 V CA 3.037 65.366 62.300 0.048 0.000 1.168 101 V CB -1.671 nan 31.823 nan 0.000 0.758 101 V HN 0.845 nan 8.190 nan 0.000 0.530 102 D N 0.009 120.441 120.400 0.054 0.000 2.183 102 D HA -0.065 4.575 4.640 0.001 0.000 0.203 102 D C 0.932 177.285 176.300 0.088 0.000 0.969 102 D CA 0.673 54.710 54.000 0.062 0.000 0.842 102 D CB -0.319 nan 40.800 nan 0.000 0.957 102 D HN 0.692 nan 8.370 nan 0.000 0.484 103 D N 0.459 120.915 120.400 0.094 0.000 2.417 103 D HA 0.176 4.816 4.640 0.001 0.000 0.250 103 D C 0.317 176.701 176.300 0.141 0.000 1.166 103 D CA 0.050 54.125 54.000 0.125 0.000 0.881 103 D CB 1.213 42.077 40.800 0.107 0.000 1.164 103 D HN 0.635 nan 8.370 nan 0.000 0.467 104 Q N 3.039 122.956 119.800 0.195 0.000 2.323 104 Q HA 0.330 4.671 4.340 0.001 0.000 0.257 104 Q C -1.292 174.828 176.000 0.200 0.000 1.022 104 Q CA -0.349 55.567 55.803 0.189 0.000 0.919 104 Q CB 0.325 29.195 28.738 0.220 0.000 1.220 104 Q HN 0.387 nan 8.270 nan 0.000 0.427 105 L N 3.867 125.193 121.223 0.170 0.000 2.334 105 L HA 0.658 4.998 4.340 0.001 0.000 0.276 105 L C -0.151 176.823 176.870 0.173 0.000 1.014 105 L CA -0.728 54.217 54.840 0.176 0.000 0.815 105 L CB 2.164 44.334 42.059 0.186 0.000 1.268 105 L HN 0.788 nan 8.230 nan 0.000 0.428 106 T N 0.161 114.809 114.554 0.157 0.000 2.896 106 T HA 0.793 5.143 4.350 0.001 0.000 0.297 106 T C -0.814 173.937 174.700 0.085 0.000 1.108 106 T CA -0.706 61.477 62.100 0.138 0.000 1.004 106 T CB 2.290 71.246 68.868 0.146 0.000 1.159 106 T HN 0.547 nan 8.240 nan 0.000 0.499 107 I N 1.431 122.030 120.570 0.048 0.000 2.722 107 I HA 0.563 4.734 4.170 0.001 0.000 0.295 107 I C -1.747 174.353 176.117 -0.028 0.000 1.161 107 I CA -0.849 60.418 61.300 -0.054 0.000 1.032 107 I CB 2.253 40.108 38.000 -0.240 0.000 1.244 107 I HN 0.809 nan 8.210 nan 0.000 0.421 108 N N 7.684 126.352 118.700 -0.054 0.000 2.469 108 N HA 0.446 5.186 4.740 0.001 0.000 0.253 108 N C -1.516 173.935 175.510 -0.099 0.000 0.970 108 N CA -0.269 52.765 53.050 -0.026 0.000 0.940 108 N CB 0.922 39.420 38.487 0.019 0.000 1.128 108 N HN 0.522 nan 8.380 nan 0.000 0.503 109 I N 2.307 122.823 120.570 -0.089 0.000 2.297 109 I HA 0.165 4.335 4.170 0.001 0.000 0.291 109 I C 0.128 176.220 176.117 -0.041 0.000 1.033 109 I CA -0.632 60.594 61.300 -0.124 0.000 1.253 109 I CB 0.772 38.690 38.000 -0.137 0.000 1.396 109 I HN 0.512 nan 8.210 nan 0.000 0.476 110 D N 4.560 124.960 120.400 0.000 0.000 2.210 110 D HA 0.313 4.953 4.640 0.001 0.000 0.249 110 D C 1.318 177.686 176.300 0.113 0.000 1.062 110 D CA 0.045 54.105 54.000 0.099 0.000 0.891 110 D CB 1.414 42.326 40.800 0.186 0.000 1.186 110 D HN 0.588 nan 8.370 nan 0.000 0.432 111 E N 2.226 122.500 120.200 0.123 0.000 2.219 111 E HA -0.147 4.204 4.350 0.001 0.000 0.198 111 E C 1.868 178.529 176.600 0.102 0.000 0.998 111 E CA 1.623 58.079 56.400 0.094 0.000 0.818 111 E CB -1.100 28.662 29.700 0.103 0.000 0.741 111 E HN 0.655 nan 8.360 nan 0.000 0.477 112 G N -1.301 107.615 108.800 0.195 0.000 2.598 112 G HA2 0.281 4.242 3.960 0.001 0.000 0.215 112 G HA3 0.281 4.242 3.960 0.001 0.000 0.215 112 G C 1.475 176.423 174.900 0.080 0.000 1.131 112 G CA 0.839 45.974 45.100 0.060 0.000 0.785 112 G HN 1.615 nan 8.290 nan 0.000 0.539 113 G N -2.504 106.364 108.800 0.114 0.000 2.168 113 G HA2 -0.195 3.765 3.960 0.001 0.000 0.197 113 G HA3 -0.195 3.765 3.960 0.001 0.000 0.197 113 G C -0.124 174.665 174.900 -0.185 0.000 0.997 113 G CA -0.247 44.836 45.100 -0.029 0.000 0.658 113 G HN 0.270 nan 8.290 nan 0.000 0.513 114 W N 0.593 121.853 121.300 -0.067 0.000 2.627 114 W HA 0.809 5.470 4.660 0.001 0.000 0.339 114 W C 0.218 176.536 176.519 -0.336 0.000 1.058 114 W CA -0.117 57.132 57.345 -0.159 0.000 1.223 114 W CB 1.968 31.443 29.460 0.026 0.000 1.389 114 W HN 0.589 nan 8.180 nan 0.000 0.541 115 A N 1.717 124.218 122.820 -0.531 0.000 2.355 115 A HA 0.837 5.157 4.320 0.001 0.000 0.324 115 A C -1.432 175.817 177.584 -0.559 0.000 1.117 115 A CA -0.597 50.985 52.037 -0.758 0.000 0.785 115 A CB 0.755 18.858 19.000 -1.496 0.000 1.254 115 A HN 0.665 nan 8.150 nan 0.000 0.453 116 C N 1.910 121.031 119.300 -0.298 0.000 2.340 116 C HA 0.614 5.074 4.460 0.001 0.000 0.323 116 C C -0.384 174.584 174.990 -0.037 0.000 1.260 116 C CA -0.491 58.470 59.018 -0.096 0.000 1.464 116 C CB 0.117 27.821 27.740 -0.059 0.000 2.156 116 C HN 0.809 nan 8.230 nan 0.000 0.476 117 L N 4.516 125.799 121.223 0.099 0.000 2.280 117 L HA 0.655 4.996 4.340 0.001 0.000 0.287 117 L C -0.492 176.411 176.870 0.056 0.000 1.023 117 L CA 0.099 54.989 54.840 0.082 0.000 0.819 117 L CB 1.107 43.265 42.059 0.164 0.000 1.212 117 L HN 0.550 nan 8.230 nan 0.000 0.420 118 V N 5.362 125.311 119.914 0.059 0.000 2.348 118 V HA 0.273 4.394 4.120 0.001 0.000 0.270 118 V C -0.242 175.907 176.094 0.092 0.000 1.037 118 V CA -0.311 62.027 62.300 0.064 0.000 0.872 118 V CB 0.915 32.806 31.823 0.113 0.000 1.002 118 V HN 0.903 nan 8.190 nan 0.000 0.464 119 C N 7.427 126.757 119.300 0.050 0.000 2.407 119 C HA 0.572 5.033 4.460 0.001 0.000 0.328 119 C C 0.701 175.721 174.990 0.049 0.000 1.137 119 C CA -0.871 58.188 59.018 0.067 0.000 1.390 119 C CB -0.998 26.772 27.740 0.049 0.000 1.989 119 C HN 1.091 nan 8.230 nan 0.000 0.432 120 K N 2.204 122.669 120.400 0.108 0.000 1.779 120 K HA -0.304 4.017 4.320 0.001 0.000 0.128 120 K C 0.915 177.578 176.600 0.104 0.000 1.288 120 K CA 2.166 58.530 56.287 0.127 0.000 0.398 120 K CB -0.663 31.879 32.500 0.069 0.000 0.609 120 K HN 0.900 nan 8.250 nan 0.000 0.874 121 E N 2.381 122.551 120.200 -0.050 0.000 2.419 121 E HA 0.064 4.415 4.350 0.001 0.000 0.190 121 E C -0.587 175.693 176.600 -0.534 0.000 1.040 121 E CA 0.025 56.135 56.400 -0.484 0.000 0.900 121 E CB 0.256 29.803 29.700 -0.254 0.000 1.054 121 E HN 0.292 nan 8.360 nan 0.000 0.462 122 K N 0.356 120.568 120.400 -0.314 0.000 2.444 122 K HA 0.512 4.833 4.320 0.001 0.000 0.252 122 K C -1.283 175.199 176.600 -0.196 0.000 0.993 122 K CA -0.932 55.195 56.287 -0.266 0.000 0.847 122 K CB 1.594 33.997 32.500 -0.162 0.000 1.340 122 K HN 0.053 nan 8.250 nan 0.000 0.446 123 L N 1.974 123.082 121.223 -0.193 0.000 2.313 123 L HA 0.569 4.909 4.340 0.001 0.000 0.283 123 L C -1.247 175.562 176.870 -0.101 0.000 1.013 123 L CA -0.958 53.794 54.840 -0.147 0.000 0.816 123 L CB 0.842 42.767 42.059 -0.223 0.000 1.236 123 L HN 0.634 nan 8.230 nan 0.000 0.419 124 I N 5.717 126.283 120.570 -0.008 0.000 2.378 124 I HA 0.406 4.576 4.170 0.001 0.000 0.291 124 I C -0.484 175.740 176.117 0.178 0.000 0.992 124 I CA -0.416 60.920 61.300 0.061 0.000 1.154 124 I CB 1.943 39.986 38.000 0.070 0.000 1.315 124 I HN 0.461 nan 8.210 nan 0.000 0.448 125 I N 5.942 126.613 120.570 0.169 0.000 2.433 125 I HA 0.455 4.625 4.170 0.001 0.000 0.292 125 I C -1.119 175.255 176.117 0.429 0.000 1.001 125 I CA -0.471 60.967 61.300 0.229 0.000 1.119 125 I CB 1.616 39.655 38.000 0.065 0.000 1.289 125 I HN 0.657 nan 8.210 nan 0.000 0.438 126 W N 5.911 127.304 121.300 0.154 0.000 3.167 126 W HA 0.563 5.223 4.660 0.001 0.000 0.324 126 W C -1.674 174.756 176.519 -0.147 0.000 1.230 126 W CA -1.230 56.157 57.345 0.069 0.000 1.184 126 W CB 0.717 30.165 29.460 -0.021 0.000 1.414 126 W HN 0.280 nan 8.180 nan 0.000 0.551 127 K N 3.404 123.458 120.400 -0.576 0.000 2.297 127 K HA 0.377 4.698 4.320 0.001 0.000 0.286 127 K C -0.264 176.008 176.600 -0.547 0.000 1.053 127 K CA -0.508 55.016 56.287 -1.272 0.000 0.940 127 K CB 0.526 32.112 32.500 -1.523 0.000 1.019 127 K HN 0.681 nan 8.250 nan 0.000 0.475 128 I N 3.802 124.064 120.570 -0.513 0.000 2.587 128 I HA -0.042 4.128 4.170 0.001 0.000 0.284 128 I C 0.355 176.418 176.117 -0.091 0.000 1.134 128 I CA 0.031 61.239 61.300 -0.153 0.000 1.410 128 I CB 0.876 38.833 38.000 -0.072 0.000 1.392 128 I HN 0.649 nan 8.210 nan 0.000 0.545 129 A N 7.511 130.340 122.820 0.015 0.000 2.506 129 A HA 0.348 4.668 4.320 0.001 0.000 0.320 129 A C 0.783 178.311 177.584 -0.093 0.000 1.424 129 A CA -0.501 51.506 52.037 -0.050 0.000 1.044 129 A CB 0.227 19.223 19.000 -0.007 0.000 1.140 129 A HN 0.677 nan 8.150 nan 0.000 0.538 130 L N 1.911 123.058 121.223 -0.126 0.000 2.141 130 L HA 0.011 4.351 4.340 0.001 0.000 0.209 130 L C 1.752 178.532 176.870 -0.150 0.000 1.094 130 L CA 1.671 56.396 54.840 -0.191 0.000 0.763 130 L CB -0.803 41.163 42.059 -0.154 0.000 0.908 130 L HN 0.659 nan 8.230 nan 0.000 0.437 131 S N 0.273 115.912 115.700 -0.102 0.000 2.508 131 S HA 0.358 4.828 4.470 0.001 0.000 0.284 131 S C -1.587 172.975 174.600 -0.064 0.000 1.192 131 S CA -1.283 56.871 58.200 -0.077 0.000 1.070 131 S CB 1.290 64.455 63.200 -0.059 0.000 1.004 131 S HN 0.000 nan 8.310 nan 0.000 0.493 132 P HA 0.096 nan 4.420 nan 0.000 0.233 132 P C 0.254 177.534 177.300 -0.034 0.000 1.167 132 P CA 0.352 63.426 63.100 -0.044 0.000 0.770 132 P CB -0.139 31.535 31.700 -0.042 0.000 0.837 133 I N 1.585 122.136 120.570 -0.032 0.000 2.598 133 I HA -0.061 4.110 4.170 0.001 0.000 0.284 133 I C 2.172 178.277 176.117 -0.020 0.000 1.140 133 I CA 0.214 61.500 61.300 -0.024 0.000 1.420 133 I CB 0.752 38.739 38.000 -0.022 0.000 1.387 133 I HN 0.000 nan 8.210 nan 0.000 0.553 134 T N 2.948 117.492 114.554 -0.016 0.000 2.788 134 T HA -0.214 4.136 4.350 0.001 0.000 0.268 134 T C 1.603 176.301 174.700 -0.004 0.000 1.044 134 T CA 1.231 63.325 62.100 -0.011 0.000 1.139 134 T CB -0.196 68.665 68.868 -0.011 0.000 0.867 134 T HN 0.752 nan 8.240 nan 0.000 0.454 135 K N 1.122 121.521 120.400 -0.002 0.000 2.439 135 K HA 0.137 4.457 4.320 0.001 0.000 0.197 135 K C 2.002 178.607 176.600 0.008 0.000 1.041 135 K CA 0.723 57.013 56.287 0.005 0.000 0.970 135 K CB -0.410 32.093 32.500 0.005 0.000 0.773 135 K HN 0.376 nan 8.250 nan 0.000 0.479 136 L N 1.019 122.241 121.223 -0.001 0.000 2.529 136 L HA 0.110 4.450 4.340 0.001 0.000 0.223 136 L C 0.789 177.652 176.870 -0.011 0.000 1.113 136 L CA -0.339 54.498 54.840 -0.006 0.000 0.861 136 L CB 0.316 42.362 42.059 -0.022 0.000 1.012 136 L HN 0.089 nan 8.230 nan 0.000 0.461 137 S N 0.385 116.082 115.700 -0.004 0.000 2.510 137 S HA 0.309 4.779 4.470 0.001 0.000 0.279 137 S C -0.295 174.320 174.600 0.026 0.000 1.284 137 S CA -0.263 57.935 58.200 -0.002 0.000 1.059 137 S CB 0.453 63.652 63.200 -0.001 0.000 0.901 137 S HN -0.039 nan 8.310 nan 0.000 0.491 138 V N 5.082 125.012 119.914 0.026 0.000 2.577 138 V HA 0.575 4.696 4.120 0.001 0.000 0.303 138 V C -0.519 175.674 176.094 0.165 0.000 1.042 138 V CA -0.766 61.600 62.300 0.110 0.000 0.872 138 V CB 1.505 33.457 31.823 0.216 0.000 0.998 138 V HN 0.958 nan 8.190 nan 0.000 0.423 139 C N 6.705 126.107 119.300 0.169 0.000 2.727 139 C HA 0.671 5.131 4.460 0.001 0.000 0.369 139 C C -0.959 174.108 174.990 0.128 0.000 1.067 139 C CA -0.713 58.418 59.018 0.189 0.000 1.273 139 C CB 0.832 28.630 27.740 0.097 0.000 1.778 139 C HN 0.863 nan 8.230 nan 0.000 0.467 140 K N 3.664 124.145 120.400 0.135 0.000 2.259 140 K HA 0.523 4.844 4.320 0.001 0.000 0.249 140 K C -0.661 175.930 176.600 -0.015 0.000 0.942 140 K CA -0.295 56.013 56.287 0.035 0.000 0.816 140 K CB 2.286 34.779 32.500 -0.011 0.000 1.155 140 K HN 0.846 nan 8.250 nan 0.000 0.428 141 E N 3.023 123.192 120.200 -0.051 0.000 2.158 141 E HA 0.390 4.740 4.350 0.001 0.000 0.271 141 E C -1.022 175.494 176.600 -0.141 0.000 0.911 141 E CA -0.514 55.837 56.400 -0.081 0.000 0.767 141 E CB 0.915 30.585 29.700 -0.050 0.000 1.120 141 E HN 0.372 nan 8.360 nan 0.000 0.405 142 L N 3.136 124.222 121.223 -0.228 0.000 2.342 142 L HA 0.361 4.702 4.340 0.001 0.000 0.271 142 L C -0.325 176.450 176.870 -0.157 0.000 1.008 142 L CA -1.159 53.502 54.840 -0.298 0.000 0.818 142 L CB 1.878 43.438 42.059 -0.831 0.000 1.296 142 L HN 0.487 nan 8.230 nan 0.000 0.427 143 Q N 2.230 122.041 119.800 0.019 0.000 2.295 143 Q HA 0.413 4.754 4.340 0.001 0.000 0.259 143 Q C -0.991 174.991 176.000 -0.029 0.000 0.976 143 Q CA 0.034 55.828 55.803 -0.015 0.000 0.923 143 Q CB 0.946 29.717 28.738 0.056 0.000 1.185 143 Q HN 0.412 nan 8.270 nan 0.000 0.410 144 L N 6.572 127.631 121.223 -0.273 0.000 2.417 144 L HA 0.384 4.724 4.340 0.001 0.000 0.268 144 L C -1.794 174.961 176.870 -0.192 0.000 1.158 144 L CA -1.939 52.667 54.840 -0.390 0.000 0.819 144 L CB 0.395 41.752 42.059 -1.170 0.000 1.112 144 L HN 0.616 nan 8.230 nan 0.000 0.458 145 P HA 0.107 nan 4.420 nan 0.000 0.271 145 P C -2.467 175.088 177.300 0.425 0.000 1.226 145 P CA -1.280 61.887 63.100 0.112 0.000 0.765 145 P CB -0.132 31.618 31.700 0.083 0.000 0.835 146 P HA -0.043 nan 4.420 nan 0.000 0.266 146 P C -0.076 177.364 177.300 0.234 0.000 1.186 146 P CA 0.631 63.982 63.100 0.420 0.000 0.767 146 P CB 0.574 32.382 31.700 0.180 0.000 0.820 147 S N 0.430 116.093 115.700 -0.060 0.000 2.596 147 S HA 0.257 4.727 4.470 0.001 0.000 0.270 147 S C 0.234 174.551 174.600 -0.472 0.000 1.155 147 S CA -0.586 57.426 58.200 -0.313 0.000 0.827 147 S CB 1.240 64.110 63.200 -0.549 0.000 1.130 147 S HN 0.280 nan 8.310 nan 0.000 0.467 148 D N 0.676 120.768 120.400 -0.514 0.000 2.333 148 D HA 0.232 4.872 4.640 0.001 0.000 0.208 148 D C -0.130 175.699 176.300 -0.784 0.000 0.984 148 D CA 0.710 54.313 54.000 -0.660 0.000 0.873 148 D CB 0.093 40.446 40.800 -0.746 0.000 0.935 148 D HN 0.378 nan 8.370 nan 0.000 0.521 149 F N 0.447 120.215 119.950 -0.303 0.000 2.377 149 F HA 0.238 4.765 4.527 0.001 0.000 0.328 149 F C 1.429 177.003 175.800 -0.377 0.000 1.094 149 F CA -0.881 56.989 58.000 -0.217 0.000 1.093 149 F CB 0.503 39.416 39.000 -0.145 0.000 1.214 149 F HN -0.168 nan 8.300 nan 0.000 0.518 150 H N 1.461 120.471 119.070 -0.101 0.000 3.038 150 H HA -0.092 4.464 4.556 0.001 0.000 0.338 150 H C -0.217 175.078 175.328 -0.056 0.000 1.041 150 H CA 0.046 56.045 56.048 -0.081 0.000 1.394 150 H CB 0.569 30.365 29.762 0.057 0.000 1.357 150 H HN 0.415 nan 8.280 nan 0.000 0.600 151 W N 1.178 122.577 121.300 0.164 0.000 2.161 151 W HA 0.150 4.810 4.660 0.001 0.000 0.344 151 W C 0.593 177.187 176.519 0.125 0.000 1.262 151 W CA -0.270 57.148 57.345 0.121 0.000 1.270 151 W CB 1.104 30.608 29.460 0.073 0.000 1.126 151 W HN 0.359 nan 8.180 nan 0.000 0.598 152 S N 0.230 116.127 115.700 0.329 0.000 2.557 152 S HA 0.504 4.974 4.470 0.001 0.000 0.291 152 S C 0.488 175.195 174.600 0.179 0.000 1.116 152 S CA -0.121 58.205 58.200 0.209 0.000 0.992 152 S CB 1.501 64.781 63.200 0.133 0.000 1.028 152 S HN 0.477 nan 8.310 nan 0.000 0.484 153 A N 3.227 126.139 122.820 0.154 0.000 2.125 153 A HA -0.015 4.305 4.320 0.001 0.000 0.219 153 A C 1.398 179.069 177.584 0.144 0.000 1.156 153 A CA 1.512 53.623 52.037 0.123 0.000 0.671 153 A CB -0.484 18.572 19.000 0.093 0.000 0.794 153 A HN 0.828 nan 8.150 nan 0.000 0.459 154 D N -0.191 120.312 120.400 0.171 0.000 2.309 154 D HA -0.050 4.590 4.640 0.001 0.000 0.212 154 D C 0.998 177.423 176.300 0.208 0.000 0.968 154 D CA 0.820 54.963 54.000 0.238 0.000 0.882 154 D CB -0.108 40.832 40.800 0.233 0.000 0.918 154 D HN 0.465 nan 8.370 nan 0.000 0.503 155 L N 0.534 121.845 121.223 0.147 0.000 2.912 155 L HA 0.214 4.555 4.340 0.001 0.000 0.240 155 L C -0.391 176.546 176.870 0.111 0.000 1.262 155 L CA -0.206 54.711 54.840 0.129 0.000 1.058 155 L CB 0.781 42.910 42.059 0.116 0.000 1.383 155 L HN -0.286 nan 8.230 nan 0.000 0.512 156 V N 0.240 120.219 119.914 0.109 0.000 2.638 156 V HA 0.782 4.903 4.120 0.001 0.000 0.306 156 V C -0.277 175.867 176.094 0.082 0.000 1.052 156 V CA -0.549 61.792 62.300 0.069 0.000 0.885 156 V CB 1.939 33.789 31.823 0.046 0.000 0.999 156 V HN 0.201 nan 8.190 nan 0.000 0.424 157 A N 5.314 128.183 122.820 0.081 0.000 2.449 157 A HA 0.922 5.242 4.320 0.001 0.000 0.302 157 A C -1.302 176.368 177.584 0.143 0.000 1.048 157 A CA -0.558 51.575 52.037 0.160 0.000 0.708 157 A CB 1.428 20.632 19.000 0.341 0.000 1.274 157 A HN 0.749 nan 8.150 nan 0.000 0.410 158 L N 1.136 122.366 121.223 0.011 0.000 2.322 158 L HA 0.704 5.045 4.340 0.001 0.000 0.279 158 L C 0.384 177.052 176.870 -0.337 0.000 1.036 158 L CA -0.533 54.178 54.840 -0.215 0.000 0.807 158 L CB 1.983 43.782 42.059 -0.434 0.000 1.226 158 L HN 0.638 nan 8.230 nan 0.000 0.433 159 S N 1.316 116.792 115.700 -0.373 0.000 2.561 159 S HA 0.628 5.099 4.470 0.001 0.000 0.303 159 S C -1.242 173.106 174.600 -0.419 0.000 1.110 159 S CA -0.426 57.556 58.200 -0.364 0.000 1.034 159 S CB 0.598 63.699 63.200 -0.165 0.000 1.010 159 S HN 0.317 nan 8.310 nan 0.000 0.482 160 Y N 2.049 122.319 120.300 -0.050 0.000 2.377 160 Y HA 0.463 5.013 4.550 0.001 0.000 0.339 160 Y C 0.820 176.706 175.900 -0.024 0.000 1.011 160 Y CA -0.975 57.091 58.100 -0.058 0.000 1.093 160 Y CB 1.475 39.904 38.460 -0.050 0.000 1.201 160 Y HN 0.613 nan 8.280 nan 0.000 0.455 161 S N 1.755 117.536 115.700 0.136 0.000 2.537 161 S HA 0.532 5.003 4.470 0.001 0.000 0.275 161 S C 0.149 174.802 174.600 0.087 0.000 1.272 161 S CA -0.196 58.057 58.200 0.087 0.000 1.050 161 S CB 1.336 64.572 63.200 0.060 0.000 0.961 161 S HN 1.084 nan 8.310 nan 0.000 0.496 171 Q N 2.350 122.156 119.800 0.011 0.000 2.050 171 Q HA 0.316 4.657 4.340 0.001 0.000 0.202 171 Q C 2.422 178.414 176.000 -0.012 0.000 0.980 171 Q CA 2.813 58.616 55.803 0.001 0.000 0.840 171 Q CB -0.982 27.769 28.738 0.022 0.000 0.898 171 Q HN 0.776 nan 8.270 nan 0.000 0.424 172 A N -0.510 122.315 122.820 0.009 0.000 2.139 172 A HA -0.030 4.290 4.320 0.001 0.000 0.221 172 A C 0.440 178.023 177.584 -0.001 0.000 1.159 172 A CA 1.125 53.181 52.037 0.032 0.000 0.662 172 A CB -0.232 18.812 19.000 0.074 0.000 0.796 172 A HN 0.167 nan 8.150 nan 0.000 0.463 173 V N 0.024 119.860 119.914 -0.131 0.000 2.347 173 V HA 0.610 4.730 4.120 0.001 0.000 0.280 173 V C 0.367 176.320 176.094 -0.236 0.000 1.021 173 V CA -0.367 61.761 62.300 -0.287 0.000 0.847 173 V CB 0.746 32.184 31.823 -0.642 0.000 0.990 173 V HN 0.480 nan 8.190 nan 0.000 0.444 174 A N 4.890 127.601 122.820 -0.182 0.000 2.294 174 A HA 0.933 5.253 4.320 0.001 0.000 0.330 174 A C -0.705 176.831 177.584 -0.078 0.000 1.133 174 A CA -0.590 51.390 52.037 -0.095 0.000 0.836 174 A CB 1.629 20.684 19.000 0.092 0.000 1.190 174 A HN 0.688 nan 8.150 nan 0.000 0.492 175 V N 1.836 121.710 119.914 -0.067 0.000 2.577 175 V HA 0.555 4.675 4.120 0.001 0.000 0.303 175 V C -0.400 175.766 176.094 0.119 0.000 1.042 175 V CA -0.220 62.073 62.300 -0.012 0.000 0.872 175 V CB 1.534 33.243 31.823 -0.190 0.000 0.998 175 V HN 0.984 nan 8.190 nan 0.000 0.423 176 M N 4.951 124.534 119.600 -0.028 0.000 2.393 176 M HA 0.834 5.314 4.480 0.001 0.000 0.316 176 M C -1.845 174.408 176.300 -0.078 0.000 1.087 176 M CA -0.430 54.772 55.300 -0.164 0.000 0.937 176 M CB 2.095 34.156 32.600 -0.898 0.000 1.668 176 M HN 0.482 nan 8.290 nan 0.000 0.438 177 V N 2.900 122.824 119.914 0.016 0.000 2.914 177 V HA 0.975 5.095 4.120 0.001 0.000 0.314 177 V C -0.739 175.367 176.094 0.020 0.000 1.084 177 V CA -0.716 61.619 62.300 0.057 0.000 0.963 177 V CB 1.887 33.800 31.823 0.151 0.000 1.025 177 V HN 0.966 nan 8.190 nan 0.000 0.432 178 A N 1.639 124.490 122.820 0.052 0.000 2.469 178 A HA 0.949 5.270 4.320 0.001 0.000 0.299 178 A C -0.204 177.459 177.584 0.132 0.000 1.098 178 A CA -0.260 51.795 52.037 0.031 0.000 0.737 178 A CB 2.031 21.004 19.000 -0.044 0.000 1.312 178 A HN 0.982 nan 8.150 nan 0.000 0.414 179 T N -1.235 113.400 114.554 0.135 0.000 2.936 179 T HA 0.439 4.790 4.350 0.001 0.000 0.282 179 T C 0.861 175.644 174.700 0.139 0.000 1.003 179 T CA -0.800 61.399 62.100 0.164 0.000 1.005 179 T CB 0.936 69.897 68.868 0.155 0.000 1.097 179 T HN 0.528 nan 8.240 nan 0.000 0.532 180 R N 1.193 121.750 120.500 0.095 0.000 2.170 180 R HA -0.105 4.235 4.340 0.001 0.000 0.242 180 R C 2.023 178.381 176.300 0.097 0.000 1.145 180 R CA 1.562 57.661 56.100 -0.000 0.000 0.984 180 R CB -0.569 29.538 30.300 -0.321 0.000 0.869 180 R HN 0.886 nan 8.270 nan 0.000 0.455 181 E N -0.552 119.753 120.200 0.174 0.000 2.385 181 E HA 0.030 4.380 4.350 0.001 0.000 0.194 181 E C 0.930 177.724 176.600 0.323 0.000 1.013 181 E CA 0.923 57.453 56.400 0.216 0.000 0.866 181 E CB 0.139 29.952 29.700 0.190 0.000 0.832 181 E HN 0.369 nan 8.360 nan 0.000 0.500 182 G N 0.774 109.712 108.800 0.229 0.000 2.148 182 G HA2 -0.192 3.769 3.960 0.001 0.000 0.157 182 G HA3 -0.192 3.769 3.960 0.001 0.000 0.157 182 G C -0.083 174.825 174.900 0.013 0.000 1.012 182 G CA 0.041 45.138 45.100 -0.005 0.000 0.677 182 G HN 0.194 nan 8.290 nan 0.000 0.506 183 S N -0.006 115.733 115.700 0.066 0.000 2.537 183 S HA 0.713 5.183 4.470 0.001 0.000 0.275 183 S C 0.333 174.945 174.600 0.019 0.000 1.272 183 S CA -0.063 58.180 58.200 0.072 0.000 1.050 183 S CB 0.957 64.208 63.200 0.085 0.000 0.961 183 S HN 0.375 nan 8.310 nan 0.000 0.496 184 I N 3.133 123.696 120.570 -0.011 0.000 2.465 184 I HA 0.504 4.674 4.170 0.001 0.000 0.291 184 I C 0.032 176.095 176.117 -0.091 0.000 1.014 184 I CA -0.526 60.731 61.300 -0.072 0.000 1.093 184 I CB 1.742 39.670 38.000 -0.121 0.000 1.267 184 I HN 0.401 nan 8.210 nan 0.000 0.431 185 R N 5.402 125.824 120.500 -0.129 0.000 2.513 185 R HA 0.449 4.789 4.340 0.001 0.000 0.301 185 R C -2.022 174.144 176.300 -0.224 0.000 0.968 185 R CA -0.618 55.304 56.100 -0.296 0.000 0.872 185 R CB 1.604 31.585 30.300 -0.531 0.000 1.177 185 R HN 0.577 nan 8.270 nan 0.000 0.444 186 Y N 4.653 124.725 120.300 -0.379 0.000 2.376 186 Y HA 0.465 5.016 4.550 0.001 0.000 0.340 186 Y C -1.517 174.308 175.900 -0.124 0.000 0.965 186 Y CA -0.996 56.992 58.100 -0.187 0.000 1.078 186 Y CB 1.340 39.709 38.460 -0.151 0.000 1.193 186 Y HN 0.543 nan 8.280 nan 0.000 0.452 187 W N 9.103 129.991 121.300 -0.687 0.000 2.361 187 W HA 0.269 4.930 4.660 0.001 0.000 0.314 187 W C -2.159 173.783 176.519 -0.962 0.000 1.041 187 W CA -1.911 55.083 57.345 -0.586 0.000 1.241 187 W CB 1.832 31.121 29.460 -0.285 0.000 1.279 187 W HN 0.569 nan 8.180 nan 0.000 0.436 188 P HA -0.124 nan 4.420 nan 0.000 0.220 188 P C 0.498 177.724 177.300 -0.123 0.000 1.148 188 P CA 1.509 64.428 63.100 -0.303 0.000 0.803 188 P CB 0.531 32.213 31.700 -0.030 0.000 0.782 189 S N -1.712 113.948 115.700 -0.067 0.000 2.572 189 S HA 0.304 4.774 4.470 0.001 0.000 0.274 189 S C 0.271 174.841 174.600 -0.049 0.000 1.150 189 S CA -0.667 57.504 58.200 -0.049 0.000 0.944 189 S CB 0.736 63.926 63.200 -0.016 0.000 1.071 189 S HN -0.153 nan 8.310 nan 0.000 0.479 190 L N 5.670 126.818 121.223 -0.126 0.000 2.275 190 L HA 0.251 4.591 4.340 0.001 0.000 0.215 190 L C 2.346 179.161 176.870 -0.091 0.000 1.119 190 L CA 2.426 57.158 54.840 -0.179 0.000 0.790 190 L CB -0.915 40.991 42.059 -0.254 0.000 0.919 190 L HN 0.884 nan 8.230 nan 0.000 0.443 191 A N -0.378 122.416 122.820 -0.042 0.000 1.892 191 A HA -0.040 4.280 4.320 0.001 0.000 0.218 191 A C 1.663 179.257 177.584 0.016 0.000 1.188 191 A CA 1.356 53.392 52.037 -0.001 0.000 0.631 191 A CB -1.408 17.598 19.000 0.009 0.000 0.822 191 A HN 0.477 nan 8.150 nan 0.000 0.447 192 G N -0.506 108.314 108.800 0.035 0.000 2.696 192 G HA2 0.461 4.422 3.960 0.001 0.000 0.329 192 G HA3 0.461 4.422 3.960 0.001 0.000 0.329 192 G C 0.156 175.153 174.900 0.162 0.000 0.973 192 G CA -0.164 44.980 45.100 0.073 0.000 1.257 192 G HN 0.512 nan 8.290 nan 0.000 0.456 193 E N 1.393 121.672 120.200 0.132 0.000 2.274 193 E HA -0.053 4.298 4.350 0.001 0.000 0.194 193 E C 0.724 177.577 176.600 0.422 0.000 0.996 193 E CA 0.712 57.233 56.400 0.203 0.000 0.840 193 E CB 0.399 30.135 29.700 0.061 0.000 0.772 193 E HN 0.384 nan 8.360 nan 0.000 0.491 194 D N -0.165 120.383 120.400 0.246 0.000 2.340 194 D HA 0.026 4.667 4.640 0.001 0.000 0.217 194 D C -0.499 175.784 176.300 -0.027 0.000 1.081 194 D CA 0.364 54.472 54.000 0.181 0.000 0.842 194 D CB 0.635 41.482 40.800 0.079 0.000 0.934 194 D HN -0.087 nan 8.370 nan 0.000 0.511 195 T N 1.213 115.804 114.554 0.062 0.000 2.801 195 T HA 0.467 4.817 4.350 0.001 0.000 0.306 195 T C -0.582 174.017 174.700 -0.170 0.000 1.020 195 T CA -0.672 61.354 62.100 -0.124 0.000 0.948 195 T CB 0.229 69.080 68.868 -0.028 0.000 0.962 195 T HN 0.060 nan 8.240 nan 0.000 0.465 196 Y N -0.476 119.627 120.300 -0.329 0.000 2.638 196 Y HA 0.770 5.320 4.550 0.001 0.000 0.335 196 Y C -0.377 175.319 175.900 -0.340 0.000 1.155 196 Y CA -1.609 56.142 58.100 -0.582 0.000 1.046 196 Y CB 0.587 38.224 38.460 -1.371 0.000 1.303 196 Y HN 0.504 nan 8.280 nan 0.000 0.460 197 T N -1.307 113.255 114.554 0.013 0.000 2.932 197 T HA 0.773 5.124 4.350 0.001 0.000 0.289 197 T C -0.931 173.799 174.700 0.049 0.000 1.039 197 T CA -0.935 61.196 62.100 0.053 0.000 1.024 197 T CB 2.607 71.513 68.868 0.063 0.000 1.090 197 T HN 0.742 nan 8.240 nan 0.000 0.496 198 E N -0.173 120.048 120.200 0.034 0.000 2.320 198 E HA 0.770 5.121 4.350 0.001 0.000 0.264 198 E C -0.663 175.939 176.600 0.003 0.000 0.923 198 E CA -1.462 54.943 56.400 0.007 0.000 0.796 198 E CB 2.421 32.146 29.700 0.041 0.000 1.262 198 E HN 1.006 nan 8.360 nan 0.000 0.428 199 A N 0.706 123.534 122.820 0.014 0.000 2.438 199 A HA 0.683 5.004 4.320 0.001 0.000 0.301 199 A C -2.012 175.631 177.584 0.099 0.000 1.101 199 A CA -0.855 51.180 52.037 -0.002 0.000 0.621 199 A CB 0.889 19.810 19.000 -0.132 0.000 1.350 199 A HN 0.593 nan 8.150 nan 0.000 0.496 200 F N -1.616 118.282 119.950 -0.086 0.000 2.641 200 F HA 0.787 5.314 4.527 0.001 0.000 0.308 200 F C -1.025 174.716 175.800 -0.098 0.000 1.105 200 F CA -0.971 56.979 58.000 -0.083 0.000 0.964 200 F CB 0.771 39.746 39.000 -0.041 0.000 1.294 200 F HN 0.514 nan 8.300 nan 0.000 0.442 207 K N 0.925 121.251 120.400 -0.123 0.000 2.156 207 K HA 0.605 4.925 4.320 0.001 0.000 0.271 207 K C -0.837 175.504 176.600 -0.431 0.000 0.995 207 K CA 0.061 56.164 56.287 -0.307 0.000 0.890 207 K CB 1.913 34.193 32.500 -0.366 0.000 1.073 207 K HN -0.095 nan 8.250 nan 0.000 0.454 208 T N 3.056 117.296 114.554 -0.524 0.000 2.779 208 T HA 0.343 4.693 4.350 0.001 0.000 0.280 208 T C -1.003 173.327 174.700 -0.617 0.000 0.987 208 T CA -0.540 61.267 62.100 -0.488 0.000 0.966 208 T CB 0.240 68.902 68.868 -0.343 0.000 0.933 208 T HN 0.265 nan 8.240 nan 0.000 0.442 209 Y N 1.294 121.520 120.300 -0.124 0.000 2.326 209 Y HA 0.297 4.847 4.550 0.001 0.000 0.337 209 Y C 1.611 177.404 175.900 -0.178 0.000 1.023 209 Y CA -0.494 57.543 58.100 -0.106 0.000 1.143 209 Y CB 1.291 39.714 38.460 -0.061 0.000 1.183 209 Y HN 0.656 nan 8.280 nan 0.000 0.485 210 S N 2.282 117.916 115.700 -0.109 0.000 2.427 210 S HA 0.203 4.674 4.470 0.001 0.000 0.224 210 S C -0.413 173.768 174.600 -0.698 0.000 1.047 210 S CA 0.408 58.306 58.200 -0.503 0.000 0.953 210 S CB 0.177 62.941 63.200 -0.725 0.000 0.824 210 S HN 0.436 nan 8.310 nan 0.000 0.502 211 F N 0.176 120.216 119.950 0.151 0.000 2.613 211 F HA 0.703 5.231 4.527 0.001 0.000 0.314 211 F C -0.802 175.072 175.800 0.124 0.000 1.075 211 F CA -1.162 56.923 58.000 0.141 0.000 0.945 211 F CB 1.571 40.666 39.000 0.159 0.000 1.310 211 F HN -0.093 nan 8.300 nan 0.000 0.467 212 L N 1.235 122.637 121.223 0.299 0.000 2.410 212 L HA 0.810 5.150 4.340 0.001 0.000 0.270 212 L C -0.989 176.025 176.870 0.239 0.000 0.983 212 L CA 0.066 55.023 54.840 0.196 0.000 0.822 212 L CB 2.198 44.318 42.059 0.101 0.000 1.285 212 L HN 0.646 nan 8.230 nan 0.000 0.409 213 T N 3.980 118.660 114.554 0.210 0.000 2.928 213 T HA 0.697 5.047 4.350 0.001 0.000 0.296 213 T C -0.381 174.339 174.700 0.033 0.000 1.000 213 T CA -0.312 61.893 62.100 0.175 0.000 0.989 213 T CB 1.547 70.572 68.868 0.260 0.000 1.005 213 T HN 0.828 nan 8.240 nan 0.000 0.442 214 A N 3.208 126.015 122.820 -0.022 0.000 2.491 214 A HA 0.581 4.902 4.320 0.001 0.000 0.261 214 A C 0.678 177.876 177.584 -0.644 0.000 1.101 214 A CA -0.241 51.551 52.037 -0.409 0.000 0.772 214 A CB -0.414 18.430 19.000 -0.260 0.000 1.043 214 A HN 0.974 nan 8.150 nan 0.000 0.501 215 V N 1.017 120.390 119.914 -0.903 0.000 3.139 215 V HA 0.695 4.816 4.120 0.001 0.000 0.310 215 V C -0.020 175.640 176.094 -0.724 0.000 1.260 215 V CA -0.777 60.698 62.300 -1.375 0.000 1.064 215 V CB 0.916 31.834 31.823 -1.509 0.000 1.160 215 V HN 1.045 nan 8.190 nan 0.000 0.470 216 Q N 0.598 120.114 119.800 -0.473 0.000 2.417 216 Q HA 0.522 4.862 4.340 0.001 0.000 0.241 216 Q C 0.716 176.626 176.000 -0.149 0.000 1.008 216 Q CA 0.164 55.921 55.803 -0.075 0.000 0.901 216 Q CB 0.742 29.592 28.738 0.187 0.000 1.259 216 Q HN 2.443 nan 8.270 nan 0.000 0.489 217 G N 0.386 109.138 108.800 -0.080 0.000 2.149 217 G HA2 -0.122 3.839 3.960 0.001 0.000 0.235 217 G HA3 -0.122 3.839 3.960 0.001 0.000 0.235 217 G C 0.738 175.565 174.900 -0.123 0.000 1.018 217 G CA 0.148 45.200 45.100 -0.080 0.000 0.728 217 G HN 1.873 nan 8.290 nan 0.000 0.508 218 G N -1.482 107.216 108.800 -0.170 0.000 2.249 218 G HA2 0.115 4.075 3.960 0.001 0.000 0.273 218 G HA3 0.115 4.075 3.960 0.001 0.000 0.273 218 G C 0.763 175.462 174.900 -0.334 0.000 1.036 218 G CA 1.582 46.559 45.100 -0.206 0.000 0.824 218 G HN 2.399 nan 8.290 nan 0.000 0.504 219 S N -1.309 114.091 115.700 -0.499 0.000 2.795 219 S HA 0.950 5.421 4.470 0.001 0.000 0.308 219 S C -0.509 173.512 174.600 -0.965 0.000 1.098 219 S CA -0.950 56.972 58.200 -0.464 0.000 0.934 219 S CB 2.083 65.127 63.200 -0.260 0.000 1.300 219 S HN 0.672 nan 8.310 nan 0.000 0.566 220 F N -1.062 118.712 119.950 -0.294 0.000 2.668 220 F HA 0.605 5.133 4.527 0.001 0.000 0.309 220 F C -0.773 174.806 175.800 -0.368 0.000 1.117 220 F CA -0.958 56.864 58.000 -0.297 0.000 0.951 220 F CB 1.598 40.474 39.000 -0.206 0.000 1.323 220 F HN 0.463 nan 8.300 nan 0.000 0.451 221 I N 2.853 123.294 120.570 -0.215 0.000 2.436 221 I HA 0.364 4.534 4.170 0.001 0.000 0.289 221 I C -1.387 174.646 176.117 -0.141 0.000 1.010 221 I CA -0.933 60.160 61.300 -0.345 0.000 1.098 221 I CB 1.916 39.434 38.000 -0.803 0.000 1.266 221 I HN 0.310 nan 8.210 nan 0.000 0.434 222 L N 6.487 127.622 121.223 -0.146 0.000 2.275 222 L HA 0.484 4.825 4.340 0.001 0.000 0.288 222 L C -0.393 176.494 176.870 0.028 0.000 1.046 222 L CA 0.455 55.250 54.840 -0.074 0.000 0.805 222 L CB 1.315 43.229 42.059 -0.241 0.000 1.193 222 L HN 0.482 nan 8.230 nan 0.000 0.426 223 S N 2.671 118.491 115.700 0.201 0.000 2.473 223 S HA 0.652 5.123 4.470 0.001 0.000 0.307 223 S C -0.334 174.468 174.600 0.336 0.000 1.094 223 S CA -0.649 57.717 58.200 0.278 0.000 1.070 223 S CB 1.459 64.904 63.200 0.409 0.000 1.019 223 S HN 0.828 nan 8.310 nan 0.000 0.480 224 S N 1.401 117.259 115.700 0.262 0.000 2.693 224 S HA 0.349 4.819 4.470 0.001 0.000 0.276 224 S C 1.484 176.086 174.600 0.003 0.000 1.192 224 S CA -0.077 58.136 58.200 0.022 0.000 0.994 224 S CB 1.119 64.187 63.200 -0.219 0.000 1.012 224 S HN 0.751 nan 8.310 nan 0.000 0.550 225 S N 0.641 116.277 115.700 -0.108 0.000 2.419 225 S HA 0.006 4.476 4.470 0.001 0.000 0.233 225 S C 1.647 176.243 174.600 -0.007 0.000 1.016 225 S CA 0.865 59.031 58.200 -0.057 0.000 0.974 225 S CB -1.299 61.831 63.200 -0.117 0.000 0.786 225 S HN 1.140 nan 8.310 nan 0.000 0.492 226 G N 0.636 109.415 108.800 -0.035 0.000 3.088 226 G HA2 0.297 4.257 3.960 0.001 0.000 0.212 226 G HA3 0.297 4.257 3.960 0.001 0.000 0.212 226 G C 0.618 175.552 174.900 0.056 0.000 1.173 226 G CA 0.361 45.465 45.100 0.006 0.000 0.779 226 G HN 1.496 nan 8.290 nan 0.000 0.540 227 S N -1.418 114.334 115.700 0.086 0.000 3.561 227 S HA -0.281 4.189 4.470 0.001 0.000 0.318 227 S C 0.447 175.122 174.600 0.125 0.000 1.181 227 S CA 1.184 59.468 58.200 0.140 0.000 0.916 227 S CB -2.357 60.951 63.200 0.180 0.000 0.966 227 S HN 0.909 nan 8.310 nan 0.000 0.550 228 Q N 1.118 120.972 119.800 0.091 0.000 2.289 228 Q HA 0.539 4.880 4.340 0.001 0.000 0.273 228 Q C -0.286 175.763 176.000 0.081 0.000 1.029 228 Q CA -0.259 55.595 55.803 0.084 0.000 0.896 228 Q CB 0.361 29.150 28.738 0.084 0.000 1.182 228 Q HN 0.697 nan 8.270 nan 0.000 0.385 229 L N 5.656 126.874 121.223 -0.008 0.000 2.307 229 L HA 0.527 4.868 4.340 0.001 0.000 0.284 229 L C -0.589 176.166 176.870 -0.191 0.000 1.023 229 L CA -0.815 53.949 54.840 -0.127 0.000 0.810 229 L CB 1.245 43.111 42.059 -0.322 0.000 1.231 229 L HN 0.669 nan 8.230 nan 0.000 0.423 230 I N 2.786 123.225 120.570 -0.220 0.000 2.436 230 I HA 0.379 4.549 4.170 0.001 0.000 0.289 230 I C -0.102 175.780 176.117 -0.393 0.000 1.010 230 I CA -0.583 60.547 61.300 -0.284 0.000 1.098 230 I CB 1.948 39.810 38.000 -0.229 0.000 1.266 230 I HN 0.461 nan 8.210 nan 0.000 0.434 231 R N 6.084 126.259 120.500 -0.542 0.000 2.340 231 R HA 0.613 4.954 4.340 0.001 0.000 0.300 231 R C -1.467 174.568 176.300 -0.443 0.000 1.069 231 R CA 0.071 55.838 56.100 -0.555 0.000 0.984 231 R CB 0.438 30.258 30.300 -0.800 0.000 1.003 231 R HN 0.602 nan 8.270 nan 0.000 0.459 232 L N 6.310 127.376 121.223 -0.262 0.000 2.349 232 L HA 0.530 4.870 4.340 0.001 0.000 0.278 232 L C -0.614 176.208 176.870 -0.080 0.000 0.996 232 L CA -0.559 54.170 54.840 -0.185 0.000 0.825 232 L CB 1.591 43.549 42.059 -0.169 0.000 1.243 232 L HN 0.559 nan 8.230 nan 0.000 0.412 233 I N 4.268 124.811 120.570 -0.045 0.000 2.439 233 I HA 0.338 4.508 4.170 0.001 0.000 0.283 233 I C -2.444 173.618 176.117 -0.091 0.000 1.023 233 I CA -1.981 59.299 61.300 -0.032 0.000 1.100 233 I CB 2.127 40.144 38.000 0.029 0.000 1.238 233 I HN 0.250 nan 8.210 nan 0.000 0.445 234 P HA 0.125 nan 4.420 nan 0.000 0.267 234 P C -0.775 176.463 177.300 -0.103 0.000 1.205 234 P CA 0.118 63.055 63.100 -0.271 0.000 0.765 234 P CB 0.554 31.910 31.700 -0.574 0.000 0.828 235 E N 0.880 121.047 120.200 -0.056 0.000 2.214 235 E HA 0.129 4.479 4.350 0.001 0.000 0.274 235 E C 0.946 177.548 176.600 0.003 0.000 0.977 235 E CA -0.392 55.994 56.400 -0.023 0.000 0.827 235 E CB 0.763 30.451 29.700 -0.019 0.000 1.130 235 E HN 0.370 nan 8.360 nan 0.000 0.394 236 S N 0.932 116.637 115.700 0.009 0.000 2.420 236 S HA -0.272 4.198 4.470 0.001 0.000 0.237 236 S C 1.923 176.533 174.600 0.017 0.000 1.023 236 S CA 1.474 59.688 58.200 0.022 0.000 0.991 236 S CB -0.479 62.730 63.200 0.015 0.000 0.792 236 S HN 0.591 nan 8.310 nan 0.000 0.488 237 S N 1.358 117.062 115.700 0.006 0.000 2.419 237 S HA 0.198 4.668 4.470 0.001 0.000 0.235 237 S C 1.859 176.463 174.600 0.006 0.000 1.019 237 S CA 1.225 59.426 58.200 0.002 0.000 0.982 237 S CB -0.925 62.273 63.200 -0.004 0.000 0.789 237 S HN 1.426 nan 8.310 nan 0.000 0.490 238 G N 0.437 109.246 108.800 0.015 0.000 2.253 238 G HA2 -0.187 3.773 3.960 0.001 0.000 0.209 238 G HA3 -0.187 3.773 3.960 0.001 0.000 0.209 238 G C 0.085 174.987 174.900 0.004 0.000 0.997 238 G CA -0.052 45.060 45.100 0.021 0.000 0.640 238 G HN 0.593 nan 8.290 nan 0.000 0.496 239 K N 0.146 120.539 120.400 -0.012 0.000 2.149 239 K HA 0.633 4.953 4.320 0.001 0.000 0.245 239 K C 0.159 176.726 176.600 -0.054 0.000 1.024 239 K CA 0.080 56.349 56.287 -0.030 0.000 0.899 239 K CB 0.631 33.116 32.500 -0.024 0.000 1.038 239 K HN 0.226 nan 8.250 nan 0.000 0.496 240 I N 2.101 122.622 120.570 -0.081 0.000 2.439 240 I HA 0.113 4.283 4.170 0.001 0.000 0.283 240 I C -0.400 175.659 176.117 -0.097 0.000 1.023 240 I CA -0.792 60.437 61.300 -0.119 0.000 1.100 240 I CB 1.295 39.188 38.000 -0.178 0.000 1.238 240 I HN 0.665 nan 8.210 nan 0.000 0.445 241 H N 6.933 125.924 119.070 -0.131 0.000 2.629 241 H HA 0.409 4.966 4.556 0.001 0.000 0.357 241 H C -0.674 174.572 175.328 -0.136 0.000 1.121 241 H CA 0.005 55.992 56.048 -0.103 0.000 1.406 241 H CB 0.994 30.719 29.762 -0.060 0.000 1.456 241 H HN 0.633 nan 8.280 nan 0.000 0.579 242 Q N 3.816 123.080 119.800 -0.893 0.000 2.379 242 Q HA 0.378 4.718 4.340 0.001 0.000 0.278 242 Q C -1.612 173.987 176.000 -0.667 0.000 1.068 242 Q CA -1.151 54.238 55.803 -0.690 0.000 0.816 242 Q CB 2.703 31.191 28.738 -0.418 0.000 1.387 242 Q HN 0.935 nan 8.270 nan 0.000 0.413 243 H N 0.733 119.569 119.070 -0.390 0.000 3.037 243 H HA 0.495 5.051 4.556 0.001 0.000 0.355 243 H C -1.039 174.197 175.328 -0.154 0.000 1.263 243 H CA -1.019 54.898 56.048 -0.219 0.000 1.129 243 H CB 1.012 30.721 29.762 -0.090 0.000 1.861 243 H HN 0.563 nan 8.280 nan 0.000 0.546 244 I N 2.433 123.020 120.570 0.029 0.000 2.581 244 I HA 0.117 4.287 4.170 0.001 0.000 0.288 244 I C 1.115 177.274 176.117 0.070 0.000 1.047 244 I CA -0.591 60.703 61.300 -0.010 0.000 1.374 244 I CB 0.862 38.873 38.000 0.018 0.000 1.423 244 I HN 0.429 nan 8.210 nan 0.000 0.549 245 L N 6.143 127.334 121.223 -0.052 0.000 2.439 245 L HA 0.212 4.553 4.340 0.001 0.000 0.269 245 L C -1.953 175.012 176.870 0.158 0.000 1.179 245 L CA -1.669 53.153 54.840 -0.031 0.000 0.828 245 L CB -0.141 41.630 42.059 -0.480 0.000 1.106 245 L HN 0.310 nan 8.230 nan 0.000 0.467 246 P HA -0.081 nan 4.420 nan 0.000 0.258 246 P C -0.417 177.082 177.300 0.333 0.000 1.172 246 P CA 0.403 63.670 63.100 0.279 0.000 0.762 246 P CB 0.308 32.191 31.700 0.305 0.000 0.764 247 Q N 0.944 120.829 119.800 0.141 0.000 2.461 247 Q HA -0.197 4.143 4.340 0.001 0.000 0.273 247 Q C 0.739 176.886 176.000 0.244 0.000 1.163 247 Q CA 1.080 56.920 55.803 0.062 0.000 0.929 247 Q CB -2.448 26.137 28.738 -0.256 0.000 1.334 247 Q HN 0.800 nan 8.270 nan 0.000 0.499 248 G N -0.291 108.671 108.800 0.270 0.000 4.100 248 G HA2 0.122 4.082 3.960 0.001 0.000 0.294 248 G HA3 0.122 4.082 3.960 0.001 0.000 0.294 248 G C 0.934 175.907 174.900 0.121 0.000 1.040 248 G CA -0.318 44.935 45.100 0.255 0.000 0.829 248 G HN 0.116 nan 8.290 nan 0.000 0.505 249 Q N 0.409 120.271 119.800 0.104 0.000 2.291 249 Q HA 0.092 4.432 4.340 0.001 0.000 0.206 249 Q C 1.792 177.834 176.000 0.069 0.000 0.976 249 Q CA 1.185 57.030 55.803 0.070 0.000 0.875 249 Q CB 0.243 29.014 28.738 0.056 0.000 0.927 249 Q HN 0.703 nan 8.270 nan 0.000 0.450 250 G N 0.489 109.344 108.800 0.091 0.000 3.110 250 G HA2 -0.245 3.716 3.960 0.001 0.000 0.238 250 G HA3 -0.245 3.716 3.960 0.001 0.000 0.238 250 G C -0.113 174.831 174.900 0.073 0.000 1.647 250 G CA 0.037 45.188 45.100 0.085 0.000 1.146 250 G HN 0.226 nan 8.290 nan 0.000 0.545 271 D N 2.407 122.843 120.400 0.061 0.000 2.359 271 D HA 0.385 5.026 4.640 0.001 0.000 0.230 271 D C 0.219 176.570 176.300 0.084 0.000 1.118 271 D CA -0.295 53.746 54.000 0.068 0.000 0.844 271 D CB 0.561 41.404 40.800 0.071 0.000 1.059 271 D HN 0.441 nan 8.370 nan 0.000 0.493 272 L N 3.284 124.556 121.223 0.082 0.000 2.791 272 L HA 0.169 4.510 4.340 0.001 0.000 0.239 272 L C 0.471 177.406 176.870 0.107 0.000 1.203 272 L CA -0.209 54.692 54.840 0.101 0.000 1.002 272 L CB -0.135 41.986 42.059 0.104 0.000 1.295 272 L HN 0.332 nan 8.230 nan 0.000 0.504 273 T N 2.068 116.681 114.554 0.099 0.000 2.800 273 T HA -0.029 4.321 4.350 0.001 0.000 0.283 273 T C 0.075 174.859 174.700 0.139 0.000 0.999 273 T CA 0.180 62.342 62.100 0.103 0.000 1.176 273 T CB 0.445 69.370 68.868 0.095 0.000 0.973 273 T HN 0.008 nan 8.240 nan 0.000 0.519 274 L N 4.433 125.746 121.223 0.151 0.000 2.360 274 L HA 0.243 4.583 4.340 0.001 0.000 0.276 274 L C 1.153 178.173 176.870 0.250 0.000 1.121 274 L CA 0.697 55.663 54.840 0.210 0.000 0.845 274 L CB 0.928 43.135 42.059 0.246 0.000 1.143 274 L HN 0.644 nan 8.230 nan 0.000 0.452 275 S N 1.330 117.179 115.700 0.248 0.000 2.460 275 S HA 0.223 4.693 4.470 0.001 0.000 0.226 275 S C 0.243 175.004 174.600 0.269 0.000 1.057 275 S CA 0.408 58.761 58.200 0.255 0.000 0.948 275 S CB 0.101 63.430 63.200 0.215 0.000 0.822 275 S HN 0.813 nan 8.310 nan 0.000 0.512 276 S N 0.299 116.068 115.700 0.116 0.000 2.587 276 S HA 0.656 5.126 4.470 0.001 0.000 0.269 276 S C -1.202 173.266 174.600 -0.220 0.000 1.154 276 S CA -0.665 57.400 58.200 -0.225 0.000 0.824 276 S CB 1.202 64.277 63.200 -0.209 0.000 1.118 276 S HN 0.531 nan 8.310 nan 0.000 0.462 277 V N -0.608 119.054 119.914 -0.420 0.000 3.074 277 V HA 1.000 5.121 4.120 0.001 0.000 0.314 277 V C -1.122 174.784 176.094 -0.313 0.000 1.117 277 V CA -0.932 61.165 62.300 -0.338 0.000 1.014 277 V CB 1.363 33.049 31.823 -0.228 0.000 1.057 277 V HN 1.358 nan 8.190 nan 0.000 0.438 278 L N 2.267 123.283 121.223 -0.346 0.000 2.464 278 L HA 0.636 4.977 4.340 0.001 0.000 0.266 278 L C -1.361 175.529 176.870 0.035 0.000 0.965 278 L CA -0.317 54.454 54.840 -0.114 0.000 0.833 278 L CB 2.163 44.151 42.059 -0.119 0.000 1.296 278 L HN 1.060 nan 8.230 nan 0.000 0.405 279 W N 6.108 127.409 121.300 0.002 0.000 2.417 279 W HA 0.393 5.054 4.660 0.001 0.000 0.315 279 W C -1.219 175.386 176.519 0.144 0.000 1.045 279 W CA -0.608 56.827 57.345 0.150 0.000 1.221 279 W CB 1.652 31.241 29.460 0.215 0.000 1.309 279 W HN 0.684 nan 8.180 nan 0.000 0.453 280 D N 6.042 126.197 120.400 -0.409 0.000 2.454 280 D HA 0.135 4.776 4.640 0.001 0.000 0.225 280 D C 1.179 176.775 176.300 -1.172 0.000 1.081 280 D CA -0.148 53.524 54.000 -0.547 0.000 0.864 280 D CB 1.124 41.874 40.800 -0.084 0.000 1.040 280 D HN 0.549 nan 8.370 nan 0.000 0.517 281 R N 2.739 122.556 120.500 -1.138 0.000 2.061 281 R HA -0.180 4.160 4.340 0.001 0.000 0.230 281 R C 2.031 178.079 176.300 -0.420 0.000 1.140 281 R CA 2.050 57.622 56.100 -0.880 0.000 0.940 281 R CB -0.212 29.913 30.300 -0.293 0.000 0.839 281 R HN 0.471 nan 8.270 nan 0.000 0.429 282 E N 1.146 121.175 120.200 -0.285 0.000 2.187 282 E HA -0.234 4.117 4.350 0.001 0.000 0.199 282 E C 1.838 178.352 176.600 -0.142 0.000 1.004 282 E CA 1.970 58.266 56.400 -0.173 0.000 0.813 282 E CB -0.504 29.094 29.700 -0.171 0.000 0.736 282 E HN 0.513 nan 8.360 nan 0.000 0.468 283 R N -0.827 119.566 120.500 -0.178 0.000 2.468 283 R HA 0.271 4.611 4.340 0.001 0.000 0.280 283 R C 0.398 176.626 176.300 -0.119 0.000 0.963 283 R CA 0.518 56.557 56.100 -0.103 0.000 1.083 283 R CB 0.350 30.622 30.300 -0.046 0.000 1.200 283 R HN 0.216 nan 8.270 nan 0.000 0.541 284 S N 0.576 116.152 115.700 -0.206 0.000 3.491 284 S HA -0.168 4.303 4.470 0.001 0.000 0.371 284 S C -0.277 174.347 174.600 0.041 0.000 0.980 284 S CA 0.833 58.990 58.200 -0.072 0.000 1.204 284 S CB -1.054 62.215 63.200 0.114 0.000 0.915 284 S HN 0.299 nan 8.310 nan 0.000 0.482 285 S N 0.582 116.199 115.700 -0.139 0.000 2.482 285 S HA 0.748 5.218 4.470 0.001 0.000 0.303 285 S C -0.649 174.098 174.600 0.244 0.000 1.091 285 S CA -0.604 57.594 58.200 -0.002 0.000 1.057 285 S CB 1.275 64.358 63.200 -0.196 0.000 1.031 285 S HN 0.405 nan 8.310 nan 0.000 0.485 286 F N 3.787 123.841 119.950 0.174 0.000 2.449 286 F HA 0.652 5.179 4.527 0.001 0.000 0.342 286 F C -1.601 174.305 175.800 0.175 0.000 1.127 286 F CA -0.708 57.499 58.000 0.345 0.000 0.975 286 F CB 0.634 39.808 39.000 0.290 0.000 1.146 286 F HN 0.510 nan 8.300 nan 0.000 0.444 287 Y N 2.596 122.665 120.300 -0.385 0.000 2.509 287 Y HA 0.607 5.157 4.550 0.001 0.000 0.341 287 Y C -0.028 175.676 175.900 -0.326 0.000 1.038 287 Y CA -1.126 56.850 58.100 -0.205 0.000 1.089 287 Y CB 2.026 40.387 38.460 -0.166 0.000 1.241 287 Y HN 0.566 nan 8.280 nan 0.000 0.468 288 S N 2.070 117.888 115.700 0.196 0.000 2.542 288 S HA 0.757 5.227 4.470 0.001 0.000 0.293 288 S C -1.728 172.969 174.600 0.161 0.000 1.089 288 S CA -0.743 57.554 58.200 0.161 0.000 0.961 288 S CB 1.811 65.210 63.200 0.332 0.000 1.062 288 S HN 0.578 nan 8.310 nan 0.000 0.483 289 L N 3.157 124.452 121.223 0.121 0.000 2.343 289 L HA 0.737 5.078 4.340 0.001 0.000 0.278 289 L C 0.075 177.036 176.870 0.151 0.000 0.996 289 L CA 0.245 55.155 54.840 0.116 0.000 0.831 289 L CB 1.396 43.509 42.059 0.091 0.000 1.232 289 L HN 1.145 nan 8.230 nan 0.000 0.413 290 T N 0.068 114.712 114.554 0.149 0.000 2.804 290 T HA 0.413 4.764 4.350 0.001 0.000 0.272 290 T C 1.068 175.870 174.700 0.170 0.000 0.986 290 T CA 0.121 62.320 62.100 0.165 0.000 0.999 290 T CB 0.940 69.903 68.868 0.160 0.000 1.307 290 T HN 0.592 nan 8.240 nan 0.000 0.586 291 S N -0.079 115.726 115.700 0.176 0.000 2.453 291 S HA -0.022 4.449 4.470 0.001 0.000 0.231 291 S C 1.801 176.536 174.600 0.225 0.000 1.005 291 S CA 1.060 59.393 58.200 0.221 0.000 0.949 291 S CB -0.802 62.506 63.200 0.180 0.000 0.774 291 S HN 0.933 nan 8.310 nan 0.000 0.510 292 S N 0.922 116.702 115.700 0.134 0.000 2.613 292 S HA 0.288 4.758 4.470 0.001 0.000 0.235 292 S C 0.219 174.832 174.600 0.021 0.000 1.073 292 S CA -0.089 58.163 58.200 0.086 0.000 0.899 292 S CB -0.448 62.806 63.200 0.091 0.000 0.818 292 S HN 0.765 nan 8.310 nan 0.000 0.484 293 N N 0.046 118.777 118.700 0.051 0.000 2.902 293 N HA 0.601 5.342 4.740 0.001 0.000 0.268 293 N C -1.657 173.904 175.510 0.086 0.000 1.450 293 N CA -1.045 52.044 53.050 0.063 0.000 0.819 293 N CB 0.741 39.300 38.487 0.121 0.000 1.540 293 N HN 0.122 nan 8.380 nan 0.000 0.545 294 I N 0.432 121.082 120.570 0.134 0.000 2.378 294 I HA 0.428 4.599 4.170 0.001 0.000 0.291 294 I C -0.565 175.587 176.117 0.058 0.000 0.992 294 I CA -0.546 60.834 61.300 0.135 0.000 1.154 294 I CB 1.667 39.781 38.000 0.191 0.000 1.315 294 I HN 0.489 nan 8.210 nan 0.000 0.448 295 S N 5.854 121.554 115.700 -0.001 0.000 2.532 295 S HA 0.530 5.000 4.470 0.001 0.000 0.301 295 S C -0.713 173.589 174.600 -0.496 0.000 1.083 295 S CA -0.799 57.215 58.200 -0.309 0.000 1.025 295 S CB 2.136 65.229 63.200 -0.179 0.000 1.056 295 S HN 0.489 nan 8.310 nan 0.000 0.494 296 K N 1.877 121.570 120.400 -1.180 0.000 2.443 296 K HA 0.391 4.711 4.320 0.001 0.000 0.252 296 K C -1.695 174.282 176.600 -1.038 0.000 0.933 296 K CA -0.554 55.063 56.287 -1.115 0.000 0.792 296 K CB 1.224 32.731 32.500 -1.654 0.000 1.185 296 K HN 0.620 nan 8.250 nan 0.000 0.425 297 W N 2.448 123.497 121.300 -0.420 0.000 2.689 297 W HA 0.345 5.005 4.660 0.001 0.000 0.340 297 W C -0.413 176.009 176.519 -0.162 0.000 1.060 297 W CA -0.684 56.531 57.345 -0.217 0.000 1.218 297 W CB 1.952 31.410 29.460 -0.002 0.000 1.410 297 W HN 0.541 nan 8.180 nan 0.000 0.528 298 E N 2.315 122.578 120.200 0.105 0.000 2.151 298 E HA 0.421 4.772 4.350 0.001 0.000 0.275 298 E C -0.370 176.329 176.600 0.165 0.000 0.936 298 E CA -0.446 56.008 56.400 0.090 0.000 0.777 298 E CB 1.837 31.544 29.700 0.012 0.000 1.108 298 E HN 0.119 nan 8.360 nan 0.000 0.401 299 L N 2.323 123.667 121.223 0.202 0.000 2.332 299 L HA 0.538 4.878 4.340 0.001 0.000 0.269 299 L C -0.068 176.882 176.870 0.133 0.000 1.016 299 L CA -0.898 54.044 54.840 0.170 0.000 0.809 299 L CB 1.119 43.282 42.059 0.173 0.000 1.280 299 L HN 0.634 nan 8.230 nan 0.000 0.447 300 D N -1.902 118.548 120.400 0.083 0.000 2.784 300 D HA 0.168 4.808 4.640 0.001 0.000 0.256 300 D C 0.041 176.360 176.300 0.032 0.000 1.129 300 D CA -0.496 53.542 54.000 0.064 0.000 1.102 300 D CB 0.397 41.222 40.800 0.042 0.000 1.330 300 D HN 0.285 nan 8.370 nan 0.000 0.626 301 D N -1.498 118.909 120.400 0.012 0.000 2.350 301 D HA 0.003 4.643 4.640 0.001 0.000 0.216 301 D C 0.851 177.131 176.300 -0.033 0.000 0.968 301 D CA 1.400 55.389 54.000 -0.018 0.000 0.894 301 D CB 0.033 40.822 40.800 -0.019 0.000 0.909 301 D HN 0.383 nan 8.370 nan 0.000 0.520 302 S N -2.192 113.498 115.700 -0.015 0.000 2.820 302 S HA 0.207 4.677 4.470 0.001 0.000 0.265 302 S C 0.473 175.104 174.600 0.051 0.000 1.043 302 S CA -0.253 57.944 58.200 -0.006 0.000 1.245 302 S CB 0.389 63.552 63.200 -0.061 0.000 1.187 302 S HN 0.087 nan 8.310 nan 0.000 0.673 303 S N 0.366 116.092 115.700 0.043 0.000 2.752 303 S HA 0.856 5.326 4.470 0.001 0.000 0.284 303 S C -2.104 172.547 174.600 0.085 0.000 1.189 303 S CA -0.782 57.452 58.200 0.057 0.000 0.835 303 S CB 1.675 64.863 63.200 -0.020 0.000 1.192 303 S HN 0.152 nan 8.310 nan 0.000 0.506 304 E N -0.060 120.211 120.200 0.118 0.000 2.366 304 E HA 0.612 4.963 4.350 0.001 0.000 0.278 304 E C -1.572 175.171 176.600 0.239 0.000 0.923 304 E CA -0.748 55.765 56.400 0.188 0.000 0.761 304 E CB 1.868 31.680 29.700 0.187 0.000 1.231 304 E HN 0.716 nan 8.360 nan 0.000 0.443 305 K N 1.553 122.097 120.400 0.239 0.000 2.376 305 K HA 0.285 4.606 4.320 0.001 0.000 0.257 305 K C -0.889 175.771 176.600 0.100 0.000 0.939 305 K CA -0.684 55.707 56.287 0.173 0.000 0.809 305 K CB 1.081 33.629 32.500 0.080 0.000 1.121 305 K HN 0.705 nan 8.250 nan 0.000 0.425 306 H N 3.564 122.588 119.070 -0.078 0.000 3.107 306 H HA 0.016 4.572 4.556 0.001 0.000 0.301 306 H C -0.012 175.075 175.328 -0.402 0.000 0.981 306 H CA 1.165 56.900 56.048 -0.522 0.000 1.443 306 H CB 1.370 30.904 29.762 -0.380 0.000 1.479 306 H HN 0.845 nan 8.280 nan 0.000 0.564 307 A N 5.633 127.893 122.820 -0.935 0.000 1.909 307 A HA 0.122 4.442 4.320 0.001 0.000 0.209 307 A C -0.435 176.813 177.584 -0.560 0.000 1.247 307 A CA 0.934 52.620 52.037 -0.586 0.000 0.660 307 A CB 0.318 18.988 19.000 -0.551 0.000 0.910 307 A HN 0.767 nan 8.150 nan 0.000 0.465 308 Y N -3.190 116.556 120.300 -0.923 0.000 2.689 308 Y HA 0.731 5.282 4.550 0.001 0.000 0.333 308 Y C -1.055 174.449 175.900 -0.660 0.000 1.208 308 Y CA -1.820 55.913 58.100 -0.612 0.000 1.055 308 Y CB 0.535 38.717 38.460 -0.464 0.000 1.304 308 Y HN -0.125 nan 8.280 nan 0.000 0.455 309 S N 1.638 117.389 115.700 0.085 0.000 2.707 309 S HA 0.391 4.861 4.470 0.001 0.000 0.303 309 S C -1.819 172.957 174.600 0.293 0.000 1.132 309 S CA -0.517 57.757 58.200 0.123 0.000 1.046 309 S CB 0.469 63.767 63.200 0.165 0.000 1.004 309 S HN 0.530 nan 8.310 nan 0.000 0.483 310 W N 2.114 123.520 121.300 0.177 0.000 2.390 310 W HA 0.317 4.978 4.660 0.001 0.000 0.312 310 W C 0.322 176.850 176.519 0.015 0.000 1.123 310 W CA -1.392 55.975 57.345 0.037 0.000 1.202 310 W CB 0.345 29.785 29.460 -0.033 0.000 1.251 310 W HN 0.558 nan 8.180 nan 0.000 0.511 311 D N 4.324 124.858 120.400 0.224 0.000 2.470 311 D HA 0.050 4.690 4.640 0.001 0.000 0.226 311 D C 1.395 177.722 176.300 0.046 0.000 1.196 311 D CA 0.037 54.101 54.000 0.107 0.000 0.979 311 D CB 0.322 41.164 40.800 0.070 0.000 1.059 311 D HN 0.440 nan 8.370 nan 0.000 0.515 312 I N 0.658 121.235 120.570 0.011 0.000 2.761 312 I HA -0.065 4.105 4.170 0.001 0.000 0.261 312 I C 1.935 177.996 176.117 -0.094 0.000 1.198 312 I CA 0.093 61.351 61.300 -0.070 0.000 1.482 312 I CB -0.239 37.667 38.000 -0.155 0.000 1.100 312 I HN 0.177 nan 8.210 nan 0.000 0.445 313 N N 2.375 121.031 118.700 -0.075 0.000 2.043 313 N HA -0.294 4.446 4.740 0.001 0.000 0.193 313 N C 2.239 177.785 175.510 0.059 0.000 1.037 313 N CA 1.855 54.946 53.050 0.068 0.000 0.851 313 N CB -0.115 38.437 38.487 0.108 0.000 1.027 313 N HN 0.423 nan 8.380 nan 0.000 0.422 314 R N 0.646 121.161 120.500 0.026 0.000 2.094 314 R HA -0.153 4.187 4.340 0.001 0.000 0.239 314 R C 2.216 178.513 176.300 -0.006 0.000 1.137 314 R CA 1.781 57.886 56.100 0.009 0.000 0.943 314 R CB -0.427 29.872 30.300 -0.002 0.000 0.850 314 R HN 0.281 nan 8.270 nan 0.000 0.433 315 A N 0.843 123.645 122.820 -0.030 0.000 1.877 315 A HA -0.102 4.218 4.320 0.001 0.000 0.216 315 A C 2.149 179.723 177.584 -0.017 0.000 1.186 315 A CA 1.482 53.486 52.037 -0.056 0.000 0.620 315 A CB -0.357 18.572 19.000 -0.118 0.000 0.822 315 A HN 0.403 nan 8.150 nan 0.000 0.443 316 L N -1.551 119.689 121.223 0.027 0.000 2.513 316 L HA 0.080 4.421 4.340 0.001 0.000 0.222 316 L C 2.227 179.161 176.870 0.106 0.000 1.096 316 L CA 0.387 55.270 54.840 0.071 0.000 0.857 316 L CB -0.330 41.803 42.059 0.124 0.000 1.026 316 L HN 0.365 nan 8.230 nan 0.000 0.469 317 K N 1.414 121.882 120.400 0.113 0.000 2.015 317 K HA -0.321 4.000 4.320 0.001 0.000 0.220 317 K C 2.013 178.666 176.600 0.088 0.000 1.055 317 K CA 2.528 58.879 56.287 0.105 0.000 0.951 317 K CB 0.009 32.550 32.500 0.069 0.000 0.725 317 K HN 0.143 nan 8.250 nan 0.000 0.449 318 E N 0.719 120.961 120.200 0.069 0.000 2.118 318 E HA -0.173 4.178 4.350 0.001 0.000 0.195 318 E C 1.599 178.258 176.600 0.098 0.000 0.992 318 E CA 1.752 58.207 56.400 0.093 0.000 0.804 318 E CB -0.086 29.654 29.700 0.066 0.000 0.741 318 E HN 0.378 nan 8.360 nan 0.000 0.458 319 N N 0.118 118.857 118.700 0.065 0.000 2.188 319 N HA -0.128 4.612 4.740 0.001 0.000 0.184 319 N C 2.006 177.549 175.510 0.055 0.000 1.018 319 N CA 1.473 54.549 53.050 0.043 0.000 0.858 319 N CB -0.156 38.347 38.487 0.026 0.000 0.989 319 N HN 0.306 nan 8.380 nan 0.000 0.426 320 I N 1.306 121.928 120.570 0.087 0.000 2.133 320 I HA -0.230 3.940 4.170 0.001 0.000 0.238 320 I C 2.738 178.937 176.117 0.138 0.000 1.074 320 I CA 1.562 62.919 61.300 0.095 0.000 1.342 320 I CB -0.762 37.305 38.000 0.111 0.000 1.053 320 I HN 0.230 nan 8.210 nan 0.000 0.404 321 T N -2.157 112.531 114.554 0.223 0.000 2.833 321 T HA -0.231 4.119 4.350 0.001 0.000 0.269 321 T C 1.519 176.451 174.700 0.386 0.000 1.054 321 T CA 1.739 64.093 62.100 0.423 0.000 1.135 321 T CB -0.475 68.589 68.868 0.326 0.000 0.869 321 T HN 0.306 nan 8.240 nan 0.000 0.466 322 D N 1.695 122.212 120.400 0.195 0.000 2.178 322 D HA 0.109 4.749 4.640 0.001 0.000 0.202 322 D C 2.228 178.437 176.300 -0.152 0.000 0.974 322 D CA 1.073 55.024 54.000 -0.081 0.000 0.841 322 D CB -0.519 40.247 40.800 -0.058 0.000 0.953 322 D HN 0.535 nan 8.370 nan 0.000 0.478 323 A N -0.605 122.164 122.820 -0.084 0.000 2.067 323 A HA 0.080 4.400 4.320 0.001 0.000 0.217 323 A C 2.107 179.553 177.584 -0.230 0.000 1.156 323 A CA 0.589 52.547 52.037 -0.133 0.000 0.683 323 A CB -0.287 18.660 19.000 -0.088 0.000 0.808 323 A HN 0.333 nan 8.150 nan 0.000 0.455 324 I N -2.753 117.636 120.570 -0.302 0.000 2.726 324 I HA -0.034 4.137 4.170 0.001 0.000 0.243 324 I C 1.836 177.551 176.117 -0.669 0.000 1.082 324 I CA 0.373 61.249 61.300 -0.708 0.000 1.447 324 I CB -0.159 37.045 38.000 -1.327 0.000 1.250 324 I HN 0.436 nan 8.210 nan 0.000 0.453 325 W N 1.142 122.321 121.300 -0.201 0.000 3.290 325 W HA 0.254 4.915 4.660 0.001 0.000 0.287 325 W C 2.031 178.431 176.519 -0.198 0.000 1.288 325 W CA 0.494 57.771 57.345 -0.112 0.000 1.725 325 W CB -0.656 28.810 29.460 0.011 0.000 1.103 325 W HN 0.215 nan 8.180 nan 0.000 0.670 326 G N 0.952 109.535 108.800 -0.361 0.000 2.517 326 G HA2 -0.260 3.701 3.960 0.001 0.000 0.222 326 G HA3 -0.260 3.701 3.960 0.001 0.000 0.222 326 G C 1.415 176.019 174.900 -0.494 0.000 1.109 326 G CA 1.157 45.694 45.100 -0.939 0.000 0.746 326 G HN 0.161 nan 8.290 nan 0.000 0.576 327 S N 0.231 115.798 115.700 -0.223 0.000 2.557 327 S HA 0.198 4.668 4.470 0.001 0.000 0.223 327 S C 0.279 174.861 174.600 -0.030 0.000 0.969 327 S CA -0.329 57.801 58.200 -0.117 0.000 0.927 327 S CB 0.372 63.510 63.200 -0.104 0.000 0.806 327 S HN 0.314 nan 8.310 nan 0.000 0.489 328 E N 2.052 122.268 120.200 0.027 0.000 2.338 328 E HA 0.121 4.471 4.350 0.001 0.000 0.272 328 E C 1.201 177.853 176.600 0.088 0.000 1.029 328 E CA -0.060 56.389 56.400 0.082 0.000 0.872 328 E CB 1.233 31.031 29.700 0.163 0.000 1.015 328 E HN 0.321 nan 8.360 nan 0.000 0.417 329 S N 3.444 119.180 115.700 0.059 0.000 2.381 329 S HA -0.261 4.210 4.470 0.001 0.000 0.230 329 S C 0.988 175.624 174.600 0.059 0.000 1.052 329 S CA 1.732 59.961 58.200 0.048 0.000 1.068 329 S CB -0.257 62.964 63.200 0.034 0.000 0.918 329 S HN 0.591 nan 8.310 nan 0.000 0.448 330 N N 0.423 119.157 118.700 0.057 0.000 2.466 330 N HA 0.020 4.760 4.740 0.001 0.000 0.251 330 N C 0.675 176.197 175.510 0.019 0.000 1.164 330 N CA -0.286 52.780 53.050 0.027 0.000 0.888 330 N CB -0.771 37.718 38.487 0.003 0.000 1.177 330 N HN 0.557 nan 8.380 nan 0.000 0.498 331 Y N 1.824 122.097 120.300 -0.046 0.000 2.151 331 Y HA -0.227 4.323 4.550 0.001 0.000 0.284 331 Y C 1.854 177.693 175.900 -0.102 0.000 1.166 331 Y CA 1.890 59.953 58.100 -0.062 0.000 1.163 331 Y CB 0.101 38.549 38.460 -0.019 0.000 0.974 331 Y HN 0.070 nan 8.280 nan 0.000 0.511 332 E N 0.147 120.212 120.200 -0.225 0.000 2.110 332 E HA -0.171 4.179 4.350 0.001 0.000 0.193 332 E C 2.402 178.827 176.600 -0.291 0.000 0.988 332 E CA 1.115 57.331 56.400 -0.307 0.000 0.804 332 E CB -0.724 28.894 29.700 -0.136 0.000 0.745 332 E HN 0.581 nan 8.360 nan 0.000 0.458 333 A N 1.269 123.964 122.820 -0.208 0.000 1.841 333 A HA -0.121 4.200 4.320 0.001 0.000 0.214 333 A C 2.378 179.804 177.584 -0.263 0.000 1.195 333 A CA 1.081 53.010 52.037 -0.180 0.000 0.611 333 A CB -0.782 18.154 19.000 -0.105 0.000 0.835 333 A HN 0.160 nan 8.150 nan 0.000 0.443 334 I N 0.724 121.079 120.570 -0.358 0.000 2.091 334 I HA -0.440 3.730 4.170 0.001 0.000 0.240 334 I C 2.632 178.308 176.117 -0.734 0.000 1.046 334 I CA 2.448 63.334 61.300 -0.690 0.000 1.306 334 I CB -0.387 37.198 38.000 -0.692 0.000 1.018 334 I HN 0.577 nan 8.210 nan 0.000 0.404 335 K N 1.176 121.173 120.400 -0.673 0.000 2.152 335 K HA -0.209 4.111 4.320 0.001 0.000 0.206 335 K C 1.905 178.257 176.600 -0.415 0.000 1.048 335 K CA 1.923 57.844 56.287 -0.610 0.000 0.933 335 K CB -0.597 31.463 32.500 -0.733 0.000 0.721 335 K HN 0.423 nan 8.250 nan 0.000 0.447 336 E N 1.243 121.245 120.200 -0.330 0.000 2.418 336 E HA 0.023 4.374 4.350 0.001 0.000 0.197 336 E C 1.793 178.271 176.600 -0.202 0.000 1.026 336 E CA 0.877 57.141 56.400 -0.227 0.000 0.862 336 E CB -0.482 29.114 29.700 -0.173 0.000 0.799 336 E HN 0.656 nan 8.360 nan 0.000 0.518 337 G N -0.200 108.473 108.800 -0.210 0.000 3.233 337 G HA2 0.352 4.312 3.960 0.001 0.000 0.234 337 G HA3 0.352 4.312 3.960 0.001 0.000 0.234 337 G C 0.379 175.163 174.900 -0.194 0.000 1.137 337 G CA 0.127 45.148 45.100 -0.131 0.000 0.763 337 G HN 0.317 nan 8.290 nan 0.000 0.549 338 V N 2.034 121.746 119.914 -0.337 0.000 2.572 338 V HA 0.127 4.247 4.120 0.001 0.000 0.291 338 V C -0.189 175.621 176.094 -0.474 0.000 1.039 338 V CA -0.670 61.349 62.300 -0.469 0.000 1.055 338 V CB 0.947 32.443 31.823 -0.545 0.000 0.969 338 V HN 0.233 nan 8.190 nan 0.000 0.482 339 N N 5.188 123.436 118.700 -0.753 0.000 2.455 339 N HA 0.520 5.260 4.740 0.001 0.000 0.280 339 N C -0.724 174.335 175.510 -0.752 0.000 1.055 339 N CA -0.197 52.279 53.050 -0.958 0.000 0.961 339 N CB 1.870 39.233 38.487 -1.873 0.000 1.121 339 N HN 0.512 nan 8.380 nan 0.000 0.476 340 I N 2.524 122.834 120.570 -0.434 0.000 2.498 340 I HA 0.373 4.544 4.170 0.001 0.000 0.290 340 I C -0.187 175.750 176.117 -0.300 0.000 1.032 340 I CA -0.807 60.301 61.300 -0.320 0.000 1.073 340 I CB 1.697 39.518 38.000 -0.297 0.000 1.251 340 I HN 0.100 nan 8.210 nan 0.000 0.426 341 R N 5.274 125.636 120.500 -0.229 0.000 2.534 341 R HA 0.450 4.790 4.340 0.001 0.000 0.301 341 R C -1.505 174.628 176.300 -0.279 0.000 0.961 341 R CA -0.931 55.100 56.100 -0.114 0.000 0.871 341 R CB 1.684 32.081 30.300 0.162 0.000 1.170 341 R HN 0.441 nan 8.270 nan 0.000 0.446 342 Y N 2.799 123.181 120.300 0.137 0.000 2.327 342 Y HA 0.243 4.793 4.550 0.001 0.000 0.336 342 Y C 1.520 177.501 175.900 0.135 0.000 1.035 342 Y CA -0.269 57.907 58.100 0.128 0.000 1.165 342 Y CB 1.138 39.667 38.460 0.116 0.000 1.181 342 Y HN 0.430 nan 8.280 nan 0.000 0.494 343 L N 0.853 122.219 121.223 0.239 0.000 2.653 343 L HA 0.348 4.688 4.340 0.001 0.000 0.230 343 L C -0.190 176.773 176.870 0.157 0.000 1.055 343 L CA 0.272 55.227 54.840 0.192 0.000 0.880 343 L CB 0.633 42.802 42.059 0.183 0.000 1.195 343 L HN 0.488 nan 8.230 nan 0.000 0.492 344 D N -0.311 120.174 120.400 0.141 0.000 2.623 344 D HA 0.546 5.187 4.640 0.001 0.000 0.241 344 D C -1.910 174.432 176.300 0.069 0.000 1.241 344 D CA -0.312 53.737 54.000 0.081 0.000 0.788 344 D CB 3.181 44.016 40.800 0.058 0.000 1.413 344 D HN -0.219 nan 8.370 nan 0.000 0.429 345 L N 1.853 123.084 121.223 0.013 0.000 2.476 345 L HA 0.565 4.905 4.340 0.001 0.000 0.269 345 L C -1.356 175.482 176.870 -0.054 0.000 0.965 345 L CA -0.303 54.524 54.840 -0.021 0.000 0.845 345 L CB 1.400 43.429 42.059 -0.051 0.000 1.259 345 L HN 0.213 nan 8.230 nan 0.000 0.403 346 K N 2.750 123.121 120.400 -0.048 0.000 2.263 346 K HA 0.647 4.967 4.320 0.001 0.000 0.249 346 K C -1.434 175.120 176.600 -0.075 0.000 1.076 346 K CA -0.667 55.597 56.287 -0.039 0.000 0.884 346 K CB 2.049 34.561 32.500 0.020 0.000 1.394 346 K HN 0.763 nan 8.250 nan 0.000 0.476 347 Q N 0.312 120.087 119.800 -0.041 0.000 2.416 347 Q HA 0.569 4.909 4.340 0.001 0.000 0.281 347 Q C -0.856 175.075 176.000 -0.114 0.000 1.067 347 Q CA -0.906 54.858 55.803 -0.065 0.000 0.809 347 Q CB 2.157 30.882 28.738 -0.022 0.000 1.418 347 Q HN 0.605 nan 8.270 nan 0.000 0.411 348 N N -0.517 117.955 118.700 -0.380 0.000 3.278 348 N HA 0.257 4.998 4.740 0.001 0.000 0.307 348 N C 0.718 175.351 175.510 -1.462 0.000 1.551 348 N CA -0.191 52.275 53.050 -0.972 0.000 0.794 348 N CB 0.060 38.251 38.487 -0.493 0.000 1.770 348 N HN 0.922 nan 8.380 nan 0.000 0.612 349 C N -2.302 116.020 119.300 -1.631 0.000 2.435 349 C HA 0.079 4.539 4.460 0.001 0.000 0.279 349 C C 1.352 176.161 174.990 -0.302 0.000 1.321 349 C CA 0.778 59.312 59.018 -0.807 0.000 1.752 349 C CB -1.117 26.496 27.740 -0.211 0.000 1.959 349 C HN 0.620 nan 8.230 nan 0.000 0.500 350 D N 1.490 121.728 120.400 -0.270 0.000 2.351 350 D HA 0.328 4.968 4.640 0.001 0.000 0.216 350 D C 1.593 177.834 176.300 -0.100 0.000 0.968 350 D CA 1.862 55.782 54.000 -0.133 0.000 0.899 350 D CB -0.226 40.507 40.800 -0.111 0.000 0.907 350 D HN 0.914 nan 8.370 nan 0.000 0.514 351 G N -0.618 108.097 108.800 -0.142 0.000 2.395 351 G HA2 -0.180 3.780 3.960 0.001 0.000 0.201 351 G HA3 -0.180 3.780 3.960 0.001 0.000 0.201 351 G C -0.916 173.941 174.900 -0.073 0.000 1.206 351 G CA -0.591 44.478 45.100 -0.051 0.000 1.210 351 G HN 0.164 nan 8.290 nan 0.000 0.557 352 L N 0.780 121.986 121.223 -0.029 0.000 2.326 352 L HA 0.589 4.929 4.340 0.001 0.000 0.278 352 L C 0.080 176.931 176.870 -0.033 0.000 1.092 352 L CA -0.809 53.996 54.840 -0.058 0.000 0.810 352 L CB 1.472 43.510 42.059 -0.035 0.000 1.153 352 L HN 0.406 nan 8.230 nan 0.000 0.439 353 V N 5.209 125.098 119.914 -0.042 0.000 2.407 353 V HA 0.432 4.553 4.120 0.001 0.000 0.291 353 V C -0.059 176.050 176.094 0.025 0.000 1.018 353 V CA -0.353 61.944 62.300 -0.006 0.000 0.842 353 V CB 1.635 33.450 31.823 -0.013 0.000 0.996 353 V HN 0.491 nan 8.190 nan 0.000 0.426 354 I N 5.469 126.078 120.570 0.065 0.000 2.404 354 I HA 0.414 4.584 4.170 0.001 0.000 0.293 354 I C -0.564 175.639 176.117 0.143 0.000 0.992 354 I CA -0.738 60.630 61.300 0.114 0.000 1.149 354 I CB 1.874 39.968 38.000 0.157 0.000 1.315 354 I HN 0.421 nan 8.210 nan 0.000 0.446 355 L N 7.270 128.585 121.223 0.153 0.000 2.265 355 L HA 0.775 5.115 4.340 0.001 0.000 0.288 355 L C -0.238 176.751 176.870 0.198 0.000 1.058 355 L CA 0.055 54.997 54.840 0.170 0.000 0.809 355 L CB 0.690 42.841 42.059 0.153 0.000 1.179 355 L HN 0.702 nan 8.230 nan 0.000 0.429 356 A N 4.569 127.486 122.820 0.162 0.000 2.393 356 A HA 0.921 5.242 4.320 0.001 0.000 0.306 356 A C -0.862 176.718 177.584 -0.007 0.000 1.050 356 A CA -0.209 51.849 52.037 0.034 0.000 0.724 356 A CB 1.372 20.355 19.000 -0.028 0.000 1.248 356 A HN 1.039 nan 8.150 nan 0.000 0.424 357 A N 1.060 123.832 122.820 -0.080 0.000 2.305 357 A HA 0.839 5.159 4.320 0.001 0.000 0.322 357 A C 0.105 177.704 177.584 0.025 0.000 1.187 357 A CA 0.130 52.038 52.037 -0.216 0.000 0.825 357 A CB 0.805 19.631 19.000 -0.289 0.000 1.164 357 A HN 2.304 nan 8.150 nan 0.000 0.498 358 A N 1.609 124.502 122.820 0.122 0.000 2.386 358 A HA 0.879 5.199 4.320 0.001 0.000 0.311 358 A C -0.947 177.023 177.584 0.643 0.000 1.068 358 A CA -0.447 51.771 52.037 0.301 0.000 0.743 358 A CB 0.732 19.903 19.000 0.285 0.000 1.258 358 A HN 1.914 nan 8.150 nan 0.000 0.429 359 W N 0.882 122.352 121.300 0.283 0.000 3.137 359 W HA 0.687 5.348 4.660 0.001 0.000 0.324 359 W C -1.426 175.170 176.519 0.128 0.000 1.253 359 W CA -0.513 57.025 57.345 0.323 0.000 1.183 359 W CB 0.927 30.415 29.460 0.047 0.000 1.424 359 W HN 0.796 nan 8.180 nan 0.000 0.566 360 H N 2.344 121.488 119.070 0.122 0.000 2.887 360 H HA 0.242 4.798 4.556 0.001 0.000 0.300 360 H C 0.484 175.792 175.328 -0.034 0.000 1.038 360 H CA -0.035 55.878 56.048 -0.226 0.000 1.352 360 H CB 2.125 31.617 29.762 -0.450 0.000 1.473 360 H HN 0.681 nan 8.280 nan 0.000 0.503 361 S N 3.154 118.676 115.700 -0.297 0.000 2.414 361 S HA -0.305 4.165 4.470 0.001 0.000 0.241 361 S C 1.960 176.416 174.600 -0.240 0.000 1.079 361 S CA 2.026 60.087 58.200 -0.231 0.000 1.087 361 S CB -0.066 62.975 63.200 -0.266 0.000 0.927 361 S HN 0.769 nan 8.310 nan 0.000 0.456 362 A N 0.354 122.864 122.820 -0.516 0.000 2.218 362 A HA 0.158 4.478 4.320 0.001 0.000 0.209 362 A C 0.373 177.920 177.584 -0.061 0.000 1.168 362 A CA -0.055 51.799 52.037 -0.304 0.000 0.804 362 A CB -0.080 18.704 19.000 -0.359 0.000 0.834 362 A HN 0.320 nan 8.150 nan 0.000 0.482 363 D N 0.728 121.171 120.400 0.072 0.000 2.449 363 D HA 0.206 4.846 4.640 0.001 0.000 0.236 363 D C -0.094 176.299 176.300 0.156 0.000 1.149 363 D CA 0.814 54.964 54.000 0.250 0.000 0.878 363 D CB 0.331 41.377 40.800 0.411 0.000 1.198 363 D HN 0.329 nan 8.370 nan 0.000 0.446 364 N N 1.691 120.482 118.700 0.152 0.000 2.549 364 N HA 0.279 5.020 4.740 0.001 0.000 0.281 364 N C -2.731 172.846 175.510 0.111 0.000 1.084 364 N CA -1.308 51.808 53.050 0.110 0.000 0.862 364 N CB 0.904 39.438 38.487 0.079 0.000 1.333 364 N HN 0.086 nan 8.380 nan 0.000 0.523 365 P HA 0.190 nan 4.420 nan 0.000 0.271 365 P C -0.500 176.886 177.300 0.143 0.000 1.218 365 P CA -0.408 62.754 63.100 0.103 0.000 0.780 365 P CB 0.864 32.611 31.700 0.080 0.000 0.901 366 C N 4.655 124.042 119.300 0.143 0.000 2.281 366 C HA 0.464 4.924 4.460 0.001 0.000 0.336 366 C C 0.228 175.309 174.990 0.152 0.000 1.217 366 C CA -0.580 58.553 59.018 0.193 0.000 1.730 366 C CB -2.167 25.675 27.740 0.170 0.000 2.338 366 C HN 0.460 nan 8.230 nan 0.000 0.521 367 L N 6.123 127.410 121.223 0.107 0.000 2.332 367 L HA 0.641 4.982 4.340 0.001 0.000 0.269 367 L C -0.117 176.621 176.870 -0.221 0.000 1.016 367 L CA -0.886 53.870 54.840 -0.140 0.000 0.809 367 L CB 1.404 43.239 42.059 -0.374 0.000 1.280 367 L HN 0.446 nan 8.230 nan 0.000 0.447 368 I N 0.635 120.995 120.570 -0.349 0.000 2.336 368 I HA 0.253 4.423 4.170 0.001 0.000 0.292 368 I C -1.085 174.659 176.117 -0.621 0.000 0.991 368 I CA -0.394 60.718 61.300 -0.314 0.000 1.227 368 I CB 0.887 38.686 38.000 -0.336 0.000 1.366 368 I HN 0.312 nan 8.210 nan 0.000 0.466 369 Y N 5.555 125.768 120.300 -0.145 0.000 2.328 369 Y HA 0.408 4.958 4.550 0.001 0.000 0.337 369 Y C -0.654 175.082 175.900 -0.273 0.000 1.008 369 Y CA -0.584 57.407 58.100 -0.182 0.000 1.129 369 Y CB 0.629 38.951 38.460 -0.230 0.000 1.185 369 Y HN 0.339 nan 8.280 nan 0.000 0.476 370 Y N 1.526 121.822 120.300 -0.007 0.000 2.335 370 Y HA 0.518 5.068 4.550 0.001 0.000 0.339 370 Y C 0.175 176.098 175.900 0.039 0.000 0.987 370 Y CA -0.342 57.767 58.100 0.014 0.000 1.140 370 Y CB 1.509 39.962 38.460 -0.011 0.000 1.173 370 Y HN 0.508 nan 8.280 nan 0.000 0.486 371 S N 3.756 119.563 115.700 0.179 0.000 2.568 371 S HA 0.640 5.110 4.470 0.001 0.000 0.293 371 S C -0.990 173.683 174.600 0.122 0.000 1.089 371 S CA -0.910 57.361 58.200 0.119 0.000 0.945 371 S CB 1.345 64.589 63.200 0.073 0.000 1.077 371 S HN 0.459 nan 8.310 nan 0.000 0.485 372 L N 2.559 123.835 121.223 0.089 0.000 2.287 372 L HA 0.557 4.898 4.340 0.001 0.000 0.287 372 L C -1.172 175.736 176.870 0.064 0.000 1.022 372 L CA -0.469 54.418 54.840 0.078 0.000 0.814 372 L CB 0.815 42.906 42.059 0.053 0.000 1.217 372 L HN 0.509 nan 8.230 nan 0.000 0.420 373 I N 2.656 123.273 120.570 0.079 0.000 2.378 373 I HA 0.321 4.492 4.170 0.001 0.000 0.291 373 I C 0.221 176.366 176.117 0.048 0.000 0.992 373 I CA -0.152 61.190 61.300 0.069 0.000 1.154 373 I CB 2.040 40.104 38.000 0.108 0.000 1.315 373 I HN 0.527 nan 8.210 nan 0.000 0.448 374 T N 5.740 120.307 114.554 0.023 0.000 2.779 374 T HA 0.828 5.179 4.350 0.001 0.000 0.280 374 T C -0.342 174.360 174.700 0.004 0.000 0.987 374 T CA -0.659 61.444 62.100 0.006 0.000 0.966 374 T CB 1.199 70.057 68.868 -0.016 0.000 0.933 374 T HN 0.496 nan 8.240 nan 0.000 0.442 375 I N -2.494 118.085 120.570 0.015 0.000 2.934 375 I HA 0.932 5.102 4.170 0.001 0.000 0.306 375 I C -0.174 175.965 176.117 0.037 0.000 1.110 375 I CA -1.556 59.750 61.300 0.011 0.000 1.019 375 I CB 1.534 39.539 38.000 0.010 0.000 1.227 375 I HN 0.722 nan 8.210 nan 0.000 0.434 376 E N 1.801 122.016 120.200 0.026 0.000 2.301 376 E HA 0.254 4.605 4.350 0.001 0.000 0.275 376 E C -1.049 175.649 176.600 0.162 0.000 1.030 376 E CA -0.540 55.898 56.400 0.063 0.000 0.852 376 E CB 1.095 30.812 29.700 0.028 0.000 1.060 376 E HN 0.699 nan 8.360 nan 0.000 0.401 377 D N 0.834 121.372 120.400 0.229 0.000 2.485 377 D HA 0.331 4.971 4.640 0.001 0.000 0.229 377 D C -0.698 175.767 176.300 0.276 0.000 1.101 377 D CA 0.122 54.352 54.000 0.384 0.000 0.906 377 D CB -0.420 40.627 40.800 0.412 0.000 1.019 377 D HN 0.593 nan 8.370 nan 0.000 0.516 378 N N 1.937 120.780 118.700 0.237 0.000 2.576 378 N HA 0.630 5.370 4.740 0.001 0.000 0.269 378 N C 0.738 176.341 175.510 0.154 0.000 1.058 378 N CA -0.246 52.897 53.050 0.156 0.000 0.860 378 N CB 1.066 39.606 38.487 0.088 0.000 1.249 378 N HN 0.703 nan 8.380 nan 0.000 0.525 379 G N -0.634 108.268 108.800 0.170 0.000 2.499 379 G HA2 -0.186 3.774 3.960 0.001 0.000 0.232 379 G HA3 -0.186 3.774 3.960 0.001 0.000 0.232 379 G C 0.723 175.762 174.900 0.232 0.000 1.251 379 G CA 0.452 45.643 45.100 0.153 0.000 0.917 379 G HN 1.353 nan 8.290 nan 0.000 0.580 380 C N 1.190 120.614 119.300 0.207 0.000 3.104 380 C HA 0.570 5.030 4.460 0.001 0.000 0.284 380 C C 0.718 175.879 174.990 0.285 0.000 1.326 380 C CA 0.194 59.359 59.018 0.245 0.000 1.725 380 C CB -0.974 26.895 27.740 0.215 0.000 2.156 380 C HN 0.522 nan 8.230 nan 0.000 0.638 381 Q N -0.102 119.813 119.800 0.192 0.000 2.413 381 Q HA 0.578 4.918 4.340 0.001 0.000 0.276 381 Q C -0.757 174.960 176.000 -0.471 0.000 1.099 381 Q CA -0.404 55.336 55.803 -0.104 0.000 0.814 381 Q CB 1.796 30.472 28.738 -0.103 0.000 1.379 381 Q HN 0.368 nan 8.270 nan 0.000 0.436 382 M N 0.724 119.727 119.600 -0.996 0.000 2.242 382 M HA 0.243 4.723 4.480 0.001 0.000 0.344 382 M C 0.216 176.256 176.300 -0.434 0.000 1.140 382 M CA 0.044 54.786 55.300 -0.930 0.000 1.160 382 M CB 1.053 33.008 32.600 -1.074 0.000 1.491 382 M HN 0.496 nan 8.290 nan 0.000 0.459 383 S N 0.179 115.695 115.700 -0.307 0.000 2.655 383 S HA 0.108 4.579 4.470 0.001 0.000 0.265 383 S C 0.365 174.867 174.600 -0.163 0.000 1.240 383 S CA -0.642 57.451 58.200 -0.178 0.000 0.986 383 S CB 0.634 63.767 63.200 -0.112 0.000 0.985 383 S HN 0.684 nan 8.310 nan 0.000 0.562 384 D N 0.912 121.245 120.400 -0.111 0.000 2.305 384 D HA 0.197 4.838 4.640 0.001 0.000 0.206 384 D C 0.265 176.520 176.300 -0.076 0.000 0.974 384 D CA 0.328 54.273 54.000 -0.092 0.000 0.871 384 D CB -0.163 40.595 40.800 -0.069 0.000 0.947 384 D HN 0.420 nan 8.370 nan 0.000 0.516 385 A N 1.179 123.957 122.820 -0.070 0.000 2.343 385 A HA 0.483 4.803 4.320 0.001 0.000 0.305 385 A C -0.322 177.230 177.584 -0.054 0.000 1.308 385 A CA -0.370 51.635 52.037 -0.053 0.000 0.949 385 A CB 0.175 19.150 19.000 -0.042 0.000 1.148 385 A HN -0.018 nan 8.150 nan 0.000 0.545 386 V N 3.063 122.951 119.914 -0.044 0.000 2.444 386 V HA 0.565 4.686 4.120 0.001 0.000 0.294 386 V C 0.323 176.405 176.094 -0.019 0.000 1.022 386 V CA -0.342 61.939 62.300 -0.031 0.000 0.850 386 V CB 1.696 33.502 31.823 -0.028 0.000 0.992 386 V HN 0.940 nan 8.190 nan 0.000 0.426 387 T N 1.726 116.273 114.554 -0.012 0.000 2.771 387 T HA 0.747 5.097 4.350 0.001 0.000 0.281 387 T C -0.594 174.107 174.700 0.002 0.000 0.982 387 T CA -0.650 61.444 62.100 -0.010 0.000 0.978 387 T CB 1.503 70.363 68.868 -0.013 0.000 0.930 387 T HN 0.332 nan 8.240 nan 0.000 0.447 388 V N 3.095 123.009 119.914 -0.000 0.000 2.398 388 V HA 0.601 4.721 4.120 0.001 0.000 0.286 388 V C -0.136 175.956 176.094 -0.003 0.000 1.026 388 V CA -0.702 61.602 62.300 0.008 0.000 0.868 388 V CB 1.112 32.940 31.823 0.008 0.000 0.982 388 V HN 1.030 nan 8.190 nan 0.000 0.443 389 E N 4.348 124.553 120.200 0.008 0.000 2.186 389 E HA 0.454 4.804 4.350 0.001 0.000 0.255 389 E C -1.102 175.509 176.600 0.018 0.000 0.881 389 E CA -0.447 55.956 56.400 0.005 0.000 0.752 389 E CB 1.691 31.395 29.700 0.008 0.000 1.176 389 E HN 0.421 nan 8.360 nan 0.000 0.421 390 V N 5.082 124.998 119.914 0.004 0.000 2.470 390 V HA 0.241 4.361 4.120 0.001 0.000 0.276 390 V C 0.892 177.013 176.094 0.045 0.000 1.040 390 V CA 0.180 62.493 62.300 0.022 0.000 1.008 390 V CB 0.605 32.416 31.823 -0.021 0.000 0.990 390 V HN 0.888 nan 8.190 nan 0.000 0.477 391 T N 1.958 116.557 114.554 0.075 0.000 2.824 391 T HA 0.216 4.567 4.350 0.001 0.000 0.277 391 T C 0.779 175.514 174.700 0.058 0.000 0.975 391 T CA -0.403 61.735 62.100 0.064 0.000 0.966 391 T CB 0.918 69.827 68.868 0.068 0.000 1.054 391 T HN 0.579 nan 8.240 nan 0.000 0.533 392 Q N -0.896 118.937 119.800 0.056 0.000 2.436 392 Q HA 0.038 4.378 4.340 0.001 0.000 0.209 392 Q C -0.423 175.586 176.000 0.014 0.000 0.965 392 Q CA 0.386 56.228 55.803 0.065 0.000 0.910 392 Q CB -0.119 28.702 28.738 0.139 0.000 0.980 392 Q HN 0.643 nan 8.270 nan 0.000 0.491 393 Y N 1.572 121.677 120.300 -0.324 0.000 2.539 393 Y HA 0.164 4.715 4.550 0.001 0.000 0.352 393 Y C -0.489 175.302 175.900 -0.183 0.000 1.004 393 Y CA -0.622 57.118 58.100 -0.601 0.000 1.278 393 Y CB -0.118 37.627 38.460 -1.193 0.000 1.136 393 Y HN -0.069 nan 8.280 nan 0.000 0.528 394 N N 8.089 126.591 118.700 -0.329 0.000 2.651 394 N HA 0.215 4.955 4.740 0.001 0.000 0.277 394 N C -2.992 172.326 175.510 -0.320 0.000 1.787 394 N CA -1.308 51.545 53.050 -0.328 0.000 0.818 394 N CB 0.744 39.113 38.487 -0.196 0.000 1.316 394 N HN 0.357 nan 8.380 nan 0.000 0.503 395 P HA 0.349 nan 4.420 nan 0.000 0.276 395 P C -2.877 174.322 177.300 -0.167 0.000 1.252 395 P CA -1.122 61.854 63.100 -0.207 0.000 0.802 395 P CB 0.491 32.074 31.700 -0.195 0.000 1.035 396 P HA 0.142 nan 4.420 nan 0.000 0.271 396 P C -0.390 176.869 177.300 -0.067 0.000 1.218 396 P CA -0.009 63.058 63.100 -0.056 0.000 0.780 396 P CB 0.113 31.798 31.700 -0.025 0.000 0.901 397 F N 2.628 122.481 119.950 -0.161 0.000 2.495 397 F HA 0.074 4.602 4.527 0.001 0.000 0.365 397 F C 1.189 176.886 175.800 -0.172 0.000 1.090 397 F CA 0.770 58.626 58.000 -0.240 0.000 1.235 397 F CB 0.588 39.414 39.000 -0.290 0.000 1.119 397 F HN 0.354 nan 8.300 nan 0.000 0.562 398 Q N 2.659 121.842 119.800 -1.029 0.000 2.642 398 Q HA 0.179 4.519 4.340 0.001 0.000 0.202 398 Q C -0.311 175.050 176.000 -1.065 0.000 0.845 398 Q CA 0.255 55.627 55.803 -0.717 0.000 0.873 398 Q CB 0.897 29.377 28.738 -0.430 0.000 1.190 398 Q HN 0.634 nan 8.270 nan 0.000 0.642 399 S N -0.839 114.162 115.700 -1.165 0.000 2.556 399 S HA 0.168 4.638 4.470 0.001 0.000 0.271 399 S C 0.036 174.226 174.600 -0.683 0.000 1.135 399 S CA -0.608 57.088 58.200 -0.840 0.000 0.858 399 S CB 2.055 65.052 63.200 -0.338 0.000 1.114 399 S HN 0.332 nan 8.310 nan 0.000 0.468 400 E N 1.050 121.140 120.200 -0.184 0.000 2.153 400 E HA -0.176 4.174 4.350 0.001 0.000 0.194 400 E C 0.457 177.027 176.600 -0.050 0.000 0.988 400 E CA 1.489 57.871 56.400 -0.030 0.000 0.811 400 E CB -0.112 29.716 29.700 0.212 0.000 0.746 400 E HN 0.725 nan 8.360 nan 0.000 0.466 401 D N 0.247 120.618 120.400 -0.049 0.000 2.263 401 D HA -0.131 4.510 4.640 0.001 0.000 0.208 401 D C 1.642 177.905 176.300 -0.061 0.000 0.971 401 D CA 0.691 54.670 54.000 -0.035 0.000 0.867 401 D CB 0.039 40.821 40.800 -0.030 0.000 0.929 401 D HN 0.271 nan 8.370 nan 0.000 0.492 402 L N 0.328 121.473 121.223 -0.131 0.000 2.592 402 L HA 0.152 4.493 4.340 0.001 0.000 0.227 402 L C 0.783 177.603 176.870 -0.084 0.000 1.127 402 L CA -0.062 54.705 54.840 -0.121 0.000 0.884 402 L CB 0.360 42.310 42.059 -0.182 0.000 1.065 402 L HN -0.126 nan 8.230 nan 0.000 0.457 403 I N 2.082 122.602 120.570 -0.084 0.000 2.455 403 I HA 0.006 4.176 4.170 0.001 0.000 0.303 403 I C -0.545 175.629 176.117 0.095 0.000 1.180 403 I CA 0.429 61.733 61.300 0.006 0.000 1.469 403 I CB -0.335 37.644 38.000 -0.035 0.000 1.480 403 I HN 0.094 nan 8.210 nan 0.000 0.669 404 L N 5.986 127.275 121.223 0.111 0.000 2.346 404 L HA 0.680 5.020 4.340 0.001 0.000 0.276 404 L C -0.602 176.320 176.870 0.087 0.000 1.006 404 L CA -0.557 54.335 54.840 0.088 0.000 0.817 404 L CB 2.308 44.394 42.059 0.046 0.000 1.272 404 L HN 0.539 nan 8.230 nan 0.000 0.421 405 C N 2.334 121.650 119.300 0.026 0.000 3.274 405 C HA 0.314 4.775 4.460 0.001 0.000 0.415 405 C C -1.248 173.650 174.990 -0.154 0.000 1.009 405 C CA -0.491 58.472 59.018 -0.091 0.000 1.163 405 C CB 1.588 29.280 27.740 -0.080 0.000 1.549 405 C HN 0.948 nan 8.230 nan 0.000 0.599 406 Q N 2.163 121.706 119.800 -0.428 0.000 2.416 406 Q HA 0.788 5.128 4.340 0.001 0.000 0.279 406 Q C -1.491 174.311 176.000 -0.331 0.000 1.101 406 Q CA -0.877 54.647 55.803 -0.466 0.000 0.830 406 Q CB 2.554 30.814 28.738 -0.797 0.000 1.402 406 Q HN 0.634 nan 8.270 nan 0.000 0.445 407 L N 0.157 121.350 121.223 -0.050 0.000 2.346 407 L HA 0.590 4.931 4.340 0.001 0.000 0.276 407 L C -1.020 176.003 176.870 0.254 0.000 1.006 407 L CA 0.118 55.029 54.840 0.119 0.000 0.817 407 L CB 2.202 44.315 42.059 0.089 0.000 1.272 407 L HN 0.554 nan 8.230 nan 0.000 0.421 408 T N 3.734 118.480 114.554 0.320 0.000 2.861 408 T HA 0.677 5.027 4.350 0.001 0.000 0.287 408 T C -1.336 173.510 174.700 0.244 0.000 1.003 408 T CA -0.337 61.914 62.100 0.251 0.000 0.977 408 T CB 1.195 70.173 68.868 0.184 0.000 0.996 408 T HN 0.328 nan 8.240 nan 0.000 0.448 409 V N 7.916 127.929 119.914 0.165 0.000 2.320 409 V HA 0.278 4.399 4.120 0.001 0.000 0.268 409 V C -1.675 174.496 176.094 0.129 0.000 1.021 409 V CA -1.260 61.144 62.300 0.172 0.000 0.813 409 V CB 0.961 32.850 31.823 0.110 0.000 1.054 409 V HN 0.717 nan 8.190 nan 0.000 0.444 410 P HA -0.039 nan 4.420 nan 0.000 0.217 410 P C 0.540 177.893 177.300 0.088 0.000 1.151 410 P CA 0.927 64.044 63.100 0.028 0.000 0.828 410 P CB 0.294 31.933 31.700 -0.102 0.000 0.788 411 N N -0.700 118.080 118.700 0.134 0.000 2.511 411 N HA 0.078 4.819 4.740 0.001 0.000 0.249 411 N C 0.218 175.836 175.510 0.180 0.000 0.971 411 N CA -0.549 52.591 53.050 0.150 0.000 0.938 411 N CB 0.400 38.968 38.487 0.136 0.000 1.131 411 N HN -0.205 nan 8.380 nan 0.000 0.505 412 F N 3.266 123.238 119.950 0.037 0.000 2.225 412 F HA -0.245 4.282 4.527 0.000 0.000 0.302 412 F C 2.097 177.916 175.800 0.032 0.000 1.068 412 F CA 2.020 60.037 58.000 0.028 0.000 1.327 412 F CB 0.336 39.345 39.000 0.015 0.000 1.043 412 F HN 0.579 nan 8.300 nan 0.000 0.506 413 S N -1.364 114.438 115.700 0.169 0.000 2.559 413 S HA 0.138 4.608 4.470 0.001 0.000 0.226 413 S C 0.365 174.993 174.600 0.046 0.000 1.030 413 S CA -0.269 57.984 58.200 0.088 0.000 0.956 413 S CB -0.673 62.620 63.200 0.154 0.000 0.900 413 S HN 0.413 nan 8.310 nan 0.000 0.510 414 N N 1.817 120.554 118.700 0.061 0.000 2.493 414 N HA 0.213 4.953 4.740 0.001 0.000 0.275 414 N C -0.798 174.727 175.510 0.026 0.000 1.186 414 N CA -0.539 52.541 53.050 0.050 0.000 0.978 414 N CB 0.197 38.729 38.487 0.076 0.000 1.184 414 N HN 0.273 nan 8.380 nan 0.000 0.487 415 Q N 0.013 119.820 119.800 0.012 0.000 3.091 415 Q HA 0.300 4.640 4.340 0.001 0.000 0.301 415 Q C -0.793 175.201 176.000 -0.011 0.000 1.337 415 Q CA -0.184 55.611 55.803 -0.013 0.000 1.083 415 Q CB 0.185 28.910 28.738 -0.022 0.000 1.477 415 Q HN 0.546 nan 8.270 nan 0.000 0.537 416 T N 0.637 115.196 114.554 0.008 0.000 2.824 416 T HA 0.727 5.078 4.350 0.001 0.000 0.282 416 T C -0.781 173.906 174.700 -0.021 0.000 0.993 416 T CA -0.635 61.447 62.100 -0.032 0.000 0.967 416 T CB 1.551 70.424 68.868 0.009 0.000 0.960 416 T HN 0.376 nan 8.240 nan 0.000 0.441 417 A N 2.610 125.336 122.820 -0.157 0.000 2.413 417 A HA 0.835 5.155 4.320 0.001 0.000 0.307 417 A C -1.848 175.530 177.584 -0.344 0.000 1.087 417 A CA -0.777 51.225 52.037 -0.058 0.000 0.750 417 A CB 1.080 20.083 19.000 0.004 0.000 1.296 417 A HN 0.782 nan 8.150 nan 0.000 0.423 418 Y N 1.303 121.642 120.300 0.066 0.000 2.328 418 Y HA 0.496 5.046 4.550 0.001 0.000 0.333 418 Y C -0.070 175.923 175.900 0.156 0.000 0.958 418 Y CA -0.600 57.550 58.100 0.083 0.000 1.167 418 Y CB 1.369 39.853 38.460 0.040 0.000 1.151 418 Y HN 0.473 nan 8.280 nan 0.000 0.470 419 L N 5.386 126.733 121.223 0.207 0.000 2.312 419 L HA 0.486 4.827 4.340 0.001 0.000 0.281 419 L C -0.780 176.229 176.870 0.233 0.000 1.070 419 L CA -1.080 53.851 54.840 0.152 0.000 0.805 419 L CB 0.843 42.917 42.059 0.025 0.000 1.174 419 L HN 0.676 nan 8.230 nan 0.000 0.434 420 Y N 1.212 121.523 120.300 0.019 0.000 2.534 420 Y HA 0.616 5.166 4.550 0.001 0.000 0.345 420 Y C -0.780 175.097 175.900 -0.038 0.000 1.031 420 Y CA -1.282 56.809 58.100 -0.016 0.000 1.022 420 Y CB 1.223 39.668 38.460 -0.025 0.000 1.292 420 Y HN 0.650 nan 8.280 nan 0.000 0.459 421 N N 0.111 118.834 118.700 0.039 0.000 3.369 421 N HA 0.301 5.041 4.740 0.001 0.000 0.362 421 N C -0.190 175.385 175.510 0.108 0.000 1.523 421 N CA -0.675 52.376 53.050 0.001 0.000 0.684 421 N CB 0.394 38.865 38.487 -0.027 0.000 1.796 421 N HN 0.740 nan 8.380 nan 0.000 0.641 422 E N -0.904 119.345 120.200 0.081 0.000 2.502 422 E HA 0.046 4.396 4.350 0.001 0.000 0.194 422 E C 0.190 176.836 176.600 0.078 0.000 1.062 422 E CA 0.843 57.296 56.400 0.089 0.000 0.867 422 E CB -0.096 29.649 29.700 0.076 0.000 0.888 422 E HN 0.627 nan 8.360 nan 0.000 0.510 423 S N -0.705 115.039 115.700 0.073 0.000 2.604 423 S HA 0.545 5.016 4.470 0.001 0.000 0.235 423 S C 0.442 175.098 174.600 0.093 0.000 1.043 423 S CA -0.116 58.133 58.200 0.082 0.000 0.997 423 S CB 1.082 64.320 63.200 0.063 0.000 0.956 423 S HN 0.200 nan 8.310 nan 0.000 0.535 424 A N 0.343 123.195 122.820 0.054 0.000 2.599 424 A HA 0.760 5.081 4.320 0.001 0.000 0.290 424 A C -1.756 175.800 177.584 -0.048 0.000 1.101 424 A CA -0.653 51.374 52.037 -0.016 0.000 0.674 424 A CB 1.275 20.117 19.000 -0.263 0.000 1.277 424 A HN 0.462 nan 8.150 nan 0.000 0.419 425 V N 0.659 120.504 119.914 -0.115 0.000 2.638 425 V HA 0.503 4.624 4.120 0.001 0.000 0.306 425 V C -1.740 174.203 176.094 -0.252 0.000 1.052 425 V CA -0.319 61.964 62.300 -0.028 0.000 0.885 425 V CB 1.598 33.485 31.823 0.106 0.000 0.999 425 V HN 0.738 nan 8.190 nan 0.000 0.424 426 Y N 3.219 123.495 120.300 -0.039 0.000 2.334 426 Y HA 0.490 5.041 4.550 0.001 0.000 0.336 426 Y C 0.238 176.062 175.900 -0.127 0.000 0.960 426 Y CA -0.838 57.212 58.100 -0.083 0.000 1.164 426 Y CB 1.789 40.180 38.460 -0.116 0.000 1.155 426 Y HN 0.390 nan 8.280 nan 0.000 0.478 427 V N 4.074 123.927 119.914 -0.102 0.000 2.439 427 V HA 0.138 4.258 4.120 0.001 0.000 0.271 427 V C 0.246 176.228 176.094 -0.187 0.000 1.040 427 V CA -0.330 61.765 62.300 -0.341 0.000 1.002 427 V CB -0.680 30.892 31.823 -0.417 0.000 1.000 427 V HN 0.882 nan 8.190 nan 0.000 0.477 428 C N 3.502 122.657 119.300 -0.243 0.000 2.973 428 C HA 0.893 5.353 4.460 0.001 0.000 0.329 428 C C 0.435 175.357 174.990 -0.113 0.000 1.327 428 C CA -0.600 58.360 59.018 -0.096 0.000 1.632 428 C CB 2.201 29.914 27.740 -0.044 0.000 2.098 428 C HN 0.933 nan 8.230 nan 0.000 0.469 429 S N -0.100 115.571 115.700 -0.049 0.000 2.568 429 S HA 0.877 5.348 4.470 0.001 0.000 0.293 429 S C -0.572 174.015 174.600 -0.022 0.000 1.089 429 S CA -0.302 57.875 58.200 -0.037 0.000 0.945 429 S CB 1.569 64.760 63.200 -0.015 0.000 1.077 429 S HN 1.000 nan 8.310 nan 0.000 0.485 430 T N -1.296 113.245 114.554 -0.021 0.000 2.804 430 T HA 0.878 5.229 4.350 0.001 0.000 0.272 430 T C 1.034 175.724 174.700 -0.017 0.000 0.986 430 T CA -0.065 62.026 62.100 -0.015 0.000 0.999 430 T CB 0.478 69.332 68.868 -0.023 0.000 1.307 430 T HN 2.255 nan 8.240 nan 0.000 0.586 431 G N 0.496 109.285 108.800 -0.018 0.000 2.564 431 G HA2 -0.299 3.662 3.960 0.001 0.000 0.273 431 G HA3 -0.299 3.662 3.960 0.001 0.000 0.273 431 G C 0.865 175.755 174.900 -0.017 0.000 1.242 431 G CA 0.624 45.711 45.100 -0.022 0.000 0.951 431 G HN 1.276 nan 8.290 nan 0.000 0.564 432 T N 0.983 115.527 114.554 -0.016 0.000 2.915 432 T HA 0.286 4.636 4.350 0.001 0.000 0.269 432 T C 2.514 177.208 174.700 -0.009 0.000 1.071 432 T CA 2.351 64.444 62.100 -0.012 0.000 1.132 432 T CB -0.518 68.344 68.868 -0.011 0.000 0.878 432 T HN 2.582 nan 8.240 nan 0.000 0.479 433 G N 0.881 109.676 108.800 -0.009 0.000 2.176 433 G HA2 -0.327 3.634 3.960 0.001 0.000 0.253 433 G HA3 -0.327 3.634 3.960 0.001 0.000 0.253 433 G C 1.091 175.992 174.900 0.001 0.000 0.979 433 G CA 1.113 46.211 45.100 -0.004 0.000 0.641 433 G HN 0.807 nan 8.290 nan 0.000 0.530 434 K N -0.994 119.405 120.400 -0.000 0.000 2.032 434 K HA 0.218 4.539 4.320 0.001 0.000 0.218 434 K C 2.974 179.579 176.600 0.008 0.000 1.054 434 K CA 3.097 59.386 56.287 0.003 0.000 0.941 434 K CB -1.500 31.001 32.500 0.002 0.000 0.720 434 K HN 1.791 nan 8.250 nan 0.000 0.449 435 F N 1.492 121.448 119.950 0.010 0.000 2.732 435 F HA 0.446 4.973 4.527 0.001 0.000 0.303 435 F C 1.310 177.125 175.800 0.025 0.000 1.110 435 F CA 0.186 58.197 58.000 0.018 0.000 1.355 435 F CB -0.786 38.227 39.000 0.022 0.000 1.081 435 F HN 0.219 nan 8.300 nan 0.000 0.565 436 S N 1.122 116.834 115.700 0.019 0.000 2.564 436 S HA 0.527 4.997 4.470 0.001 0.000 0.278 436 S C 0.274 174.897 174.600 0.038 0.000 1.333 436 S CA -0.403 57.809 58.200 0.022 0.000 1.048 436 S CB 1.101 64.304 63.200 0.006 0.000 0.900 436 S HN 0.459 nan 8.310 nan 0.000 0.505 437 L N 2.836 124.095 121.223 0.059 0.000 2.474 437 L HA 0.255 4.596 4.340 0.001 0.000 0.259 437 L C -1.983 174.950 176.870 0.105 0.000 1.232 437 L CA -1.854 53.049 54.840 0.105 0.000 0.821 437 L CB -0.379 41.804 42.059 0.207 0.000 1.108 437 L HN 0.368 nan 8.230 nan 0.000 0.495 438 P HA 0.036 nan 4.420 nan 0.000 0.268 438 P C -1.212 176.191 177.300 0.172 0.000 1.205 438 P CA -0.127 63.037 63.100 0.107 0.000 0.771 438 P CB 0.329 32.059 31.700 0.050 0.000 0.858 439 Q N 2.015 121.879 119.800 0.105 0.000 2.293 439 Q HA 0.193 4.534 4.340 0.001 0.000 0.263 439 Q C -0.031 176.043 176.000 0.123 0.000 1.002 439 Q CA 0.494 56.352 55.803 0.092 0.000 0.910 439 Q CB 0.767 29.546 28.738 0.068 0.000 1.185 439 Q HN 0.464 nan 8.270 nan 0.000 0.401 440 E N 2.103 122.371 120.200 0.112 0.000 2.390 440 E HA 0.271 4.622 4.350 0.001 0.000 0.277 440 E C -1.642 174.966 176.600 0.013 0.000 0.939 440 E CA -0.734 55.727 56.400 0.102 0.000 0.769 440 E CB 1.800 31.619 29.700 0.198 0.000 1.251 440 E HN 0.281 nan 8.360 nan 0.000 0.450 441 K N 4.220 124.599 120.400 -0.034 0.000 2.240 441 K HA 0.407 4.727 4.320 0.001 0.000 0.271 441 K C -1.061 175.392 176.600 -0.245 0.000 1.018 441 K CA -0.449 55.668 56.287 -0.283 0.000 0.874 441 K CB 0.615 32.964 32.500 -0.251 0.000 1.098 441 K HN 0.436 nan 8.250 nan 0.000 0.458 442 I N 4.716 125.116 120.570 -0.284 0.000 2.355 442 I HA 0.190 4.360 4.170 0.001 0.000 0.288 442 I C -0.457 175.527 176.117 -0.221 0.000 0.999 442 I CA -1.167 60.011 61.300 -0.204 0.000 1.163 442 I CB 1.883 39.823 38.000 -0.099 0.000 1.316 442 I HN 0.256 nan 8.210 nan 0.000 0.454 443 V N 7.057 126.799 119.914 -0.287 0.000 2.432 443 V HA 0.227 4.348 4.120 0.001 0.000 0.275 443 V C -0.193 175.693 176.094 -0.347 0.000 1.043 443 V CA 0.150 62.322 62.300 -0.214 0.000 0.925 443 V CB 1.035 32.762 31.823 -0.160 0.000 0.985 443 V HN 0.550 nan 8.190 nan 0.000 0.466 444 F N 3.895 123.796 119.950 -0.082 0.000 2.810 444 F HA 0.241 4.768 4.527 0.001 0.000 0.353 444 F C 1.269 177.043 175.800 -0.043 0.000 1.227 444 F CA -0.550 57.413 58.000 -0.061 0.000 1.210 444 F CB 0.287 39.249 39.000 -0.063 0.000 1.039 444 F HN 0.618 nan 8.300 nan 0.000 0.509 445 N N 0.629 119.371 118.700 0.071 0.000 2.325 445 N HA 0.168 4.909 4.740 0.001 0.000 0.182 445 N C 0.488 176.013 175.510 0.026 0.000 1.088 445 N CA 0.269 53.350 53.050 0.051 0.000 0.879 445 N CB 0.071 38.576 38.487 0.030 0.000 0.983 445 N HN 0.038 nan 8.380 nan 0.000 0.471 446 A N 0.727 123.549 122.820 0.003 0.000 2.362 446 A HA 0.364 4.685 4.320 0.001 0.000 0.276 446 A C 0.033 177.617 177.584 -0.000 0.000 1.153 446 A CA -0.283 51.750 52.037 -0.007 0.000 0.813 446 A CB -0.171 18.811 19.000 -0.030 0.000 1.081 446 A HN 0.389 nan 8.150 nan 0.000 0.507 447 Q N 1.279 121.081 119.800 0.002 0.000 2.464 447 Q HA -0.218 4.123 4.340 0.001 0.000 0.304 447 Q C 0.958 176.963 176.000 0.009 0.000 1.401 447 Q CA 1.018 56.822 55.803 0.003 0.000 0.806 447 Q CB -2.173 26.563 28.738 -0.004 0.000 1.134 447 Q HN 2.464 nan 8.270 nan 0.000 0.411 448 G N -0.672 108.137 108.800 0.015 0.000 2.234 448 G HA2 -0.353 3.608 3.960 0.001 0.000 0.260 448 G HA3 -0.353 3.608 3.960 0.001 0.000 0.260 448 G C 0.065 174.981 174.900 0.027 0.000 0.987 448 G CA 0.278 45.390 45.100 0.021 0.000 0.625 448 G HN 0.558 nan 8.290 nan 0.000 0.532 449 D N 0.578 120.995 120.400 0.029 0.000 2.378 449 D HA 0.549 5.189 4.640 0.001 0.000 0.238 449 D C 0.353 176.691 176.300 0.064 0.000 1.180 449 D CA 1.320 55.347 54.000 0.045 0.000 0.895 449 D CB 1.086 41.923 40.800 0.061 0.000 1.192 449 D HN 0.526 nan 8.370 nan 0.000 0.438 450 S N 0.565 116.305 115.700 0.067 0.000 2.565 450 S HA 0.310 4.780 4.470 0.001 0.000 0.274 450 S C -1.716 172.887 174.600 0.006 0.000 1.144 450 S CA -0.878 57.359 58.200 0.061 0.000 0.849 450 S CB 0.795 64.027 63.200 0.054 0.000 1.103 450 S HN 0.147 nan 8.310 nan 0.000 0.455 451 V N 5.408 125.312 119.914 -0.016 0.000 2.372 451 V HA 0.301 4.421 4.120 0.001 0.000 0.261 451 V C 0.912 177.015 176.094 0.015 0.000 1.055 451 V CA -0.002 62.225 62.300 -0.122 0.000 0.930 451 V CB 0.539 32.279 31.823 -0.137 0.000 1.031 451 V HN 0.827 nan 8.190 nan 0.000 0.479 452 L N 4.245 125.504 121.223 0.060 0.000 2.446 452 L HA 0.462 4.803 4.340 0.001 0.000 0.219 452 L C 1.102 178.080 176.870 0.179 0.000 1.116 452 L CA 0.730 55.677 54.840 0.179 0.000 0.844 452 L CB -0.015 42.240 42.059 0.328 0.000 0.970 452 L HN 0.791 nan 8.230 nan 0.000 0.457 453 G N -0.845 108.014 108.800 0.097 0.000 2.356 453 G HA2 0.653 4.614 3.960 0.001 0.000 0.294 453 G HA3 0.653 4.614 3.960 0.001 0.000 0.294 453 G C -2.192 172.570 174.900 -0.230 0.000 1.423 453 G CA 0.098 45.209 45.100 0.018 0.000 0.806 453 G HN 0.051 nan 8.290 nan 0.000 0.527 454 A N -1.539 121.080 122.820 -0.336 0.000 2.612 454 A HA 1.110 5.431 4.320 0.001 0.000 0.293 454 A C 0.109 177.530 177.584 -0.272 0.000 1.075 454 A CA 0.439 52.188 52.037 -0.480 0.000 0.680 454 A CB 1.444 19.805 19.000 -1.065 0.000 1.279 454 A HN 2.571 nan 8.150 nan 0.000 0.411 455 G N -1.085 107.563 108.800 -0.253 0.000 2.529 455 G HA2 0.830 4.790 3.960 0.001 0.000 0.238 455 G HA3 0.830 4.790 3.960 0.001 0.000 0.238 455 G C -0.895 173.880 174.900 -0.208 0.000 1.207 455 G CA 0.429 45.432 45.100 -0.162 0.000 0.928 455 G HN 2.288 nan 8.290 nan 0.000 0.495 456 A N -1.629 121.090 122.820 -0.169 0.000 2.520 456 A HA 0.665 4.986 4.320 0.001 0.000 0.298 456 A C -1.198 176.282 177.584 -0.173 0.000 1.051 456 A CA -0.011 51.913 52.037 -0.190 0.000 0.690 456 A CB 1.400 20.332 19.000 -0.113 0.000 1.281 456 A HN 2.003 nan 8.150 nan 0.000 0.402 457 C N 1.840 121.000 119.300 -0.233 0.000 2.381 457 C HA 0.673 5.134 4.460 0.001 0.000 0.328 457 C C 1.182 176.147 174.990 -0.042 0.000 1.190 457 C CA 0.889 59.828 59.018 -0.132 0.000 1.369 457 C CB -0.274 27.355 27.740 -0.185 0.000 2.029 457 C HN 2.656 nan 8.230 nan 0.000 0.448 458 G N 4.197 113.001 108.800 0.006 0.000 2.305 458 G HA2 0.136 4.097 3.960 0.001 0.000 0.287 458 G HA3 0.136 4.097 3.960 0.001 0.000 0.287 458 G C 1.203 176.114 174.900 0.018 0.000 1.036 458 G CA 1.144 46.262 45.100 0.030 0.000 0.887 458 G HN 2.752 nan 8.290 nan 0.000 0.505 459 G N -3.178 105.619 108.800 -0.007 0.000 2.143 459 G HA2 -0.007 3.953 3.960 0.001 0.000 0.248 459 G HA3 -0.007 3.953 3.960 0.001 0.000 0.248 459 G C 0.321 175.203 174.900 -0.030 0.000 0.991 459 G CA 0.562 45.663 45.100 0.001 0.000 0.689 459 G HN 1.678 nan 8.290 nan 0.000 0.522 460 V N 1.370 121.229 119.914 -0.092 0.000 2.427 460 V HA 0.485 4.605 4.120 0.001 0.000 0.286 460 V C -1.829 174.092 176.094 -0.288 0.000 1.034 460 V CA -1.917 60.292 62.300 -0.151 0.000 0.893 460 V CB 1.859 33.587 31.823 -0.158 0.000 0.982 460 V HN 0.093 nan 8.190 nan 0.000 0.452 461 P HA 0.223 nan 4.420 nan 0.000 0.271 461 P C -0.854 176.179 177.300 -0.445 0.000 1.233 461 P CA 0.094 62.868 63.100 -0.543 0.000 0.764 461 P CB 0.251 31.360 31.700 -0.986 0.000 0.825 462 I N 5.275 125.590 120.570 -0.425 0.000 2.433 462 I HA 0.396 4.567 4.170 0.001 0.000 0.292 462 I C 0.089 176.015 176.117 -0.319 0.000 1.001 462 I CA -0.823 60.246 61.300 -0.386 0.000 1.119 462 I CB 1.440 39.193 38.000 -0.411 0.000 1.289 462 I HN 0.187 nan 8.210 nan 0.000 0.438 463 I N 5.878 126.291 120.570 -0.263 0.000 2.530 463 I HA 0.341 4.511 4.170 0.001 0.000 0.297 463 I C -0.625 175.406 176.117 -0.144 0.000 1.011 463 I CA -0.850 60.257 61.300 -0.322 0.000 1.107 463 I CB 1.786 39.465 38.000 -0.534 0.000 1.285 463 I HN 0.320 nan 8.210 nan 0.000 0.436 464 F N 5.666 125.466 119.950 -0.250 0.000 2.332 464 F HA 0.423 4.950 4.527 0.001 0.000 0.368 464 F C 0.440 176.161 175.800 -0.131 0.000 1.110 464 F CA -0.413 57.519 58.000 -0.114 0.000 1.087 464 F CB 1.006 39.986 39.000 -0.032 0.000 1.235 464 F HN 0.470 nan 8.300 nan 0.000 0.470 465 S N 5.915 121.294 115.700 -0.535 0.000 2.525 465 S HA 0.380 4.851 4.470 0.001 0.000 0.290 465 S C 1.261 175.622 174.600 -0.398 0.000 1.152 465 S CA -0.781 57.209 58.200 -0.349 0.000 1.072 465 S CB 1.689 64.820 63.200 -0.113 0.000 1.027 465 S HN 0.917 nan 8.310 nan 0.000 0.500 466 R N 1.957 122.347 120.500 -0.183 0.000 2.105 466 R HA -0.106 4.234 4.340 0.001 0.000 0.239 466 R C 0.877 177.107 176.300 -0.116 0.000 1.135 466 R CA 1.897 57.926 56.100 -0.118 0.000 0.967 466 R CB -0.286 30.005 30.300 -0.014 0.000 0.861 466 R HN 0.713 nan 8.270 nan 0.000 0.442 467 N N -1.177 117.476 118.700 -0.078 0.000 2.405 467 N HA 0.023 4.763 4.740 0.001 0.000 0.175 467 N C 0.453 175.920 175.510 -0.072 0.000 1.051 467 N CA 0.833 53.852 53.050 -0.052 0.000 0.899 467 N CB 0.810 39.290 38.487 -0.013 0.000 1.000 467 N HN 0.046 nan 8.380 nan 0.000 0.451 468 S N -0.914 114.724 115.700 -0.103 0.000 2.701 468 S HA 0.475 4.945 4.470 0.001 0.000 0.242 468 S C 0.933 175.453 174.600 -0.133 0.000 1.025 468 S CA -0.033 58.121 58.200 -0.076 0.000 1.016 468 S CB 1.339 64.542 63.200 0.005 0.000 0.977 468 S HN 0.515 nan 8.310 nan 0.000 0.546 469 G N 2.349 110.943 108.800 -0.345 0.000 2.512 469 G HA2 -0.250 3.711 3.960 0.001 0.000 0.254 469 G HA3 -0.250 3.711 3.960 0.001 0.000 0.254 469 G C -0.499 174.214 174.900 -0.311 0.000 1.199 469 G CA -0.501 44.337 45.100 -0.436 0.000 0.941 469 G HN 0.386 nan 8.290 nan 0.000 0.569 470 L N 0.152 121.473 121.223 0.163 0.000 2.380 470 L HA 0.584 4.924 4.340 0.001 0.000 0.273 470 L C 0.397 177.371 176.870 0.173 0.000 1.138 470 L CA -0.543 54.460 54.840 0.272 0.000 0.832 470 L CB 1.138 43.447 42.059 0.418 0.000 1.124 470 L HN 0.494 nan 8.230 nan 0.000 0.454 471 V N 1.653 121.631 119.914 0.106 0.000 2.888 471 V HA 0.423 4.544 4.120 0.001 0.000 0.309 471 V C -0.310 175.805 176.094 0.036 0.000 1.114 471 V CA -0.568 61.800 62.300 0.113 0.000 0.940 471 V CB 2.600 34.499 31.823 0.127 0.000 1.021 471 V HN 0.901 nan 8.190 nan 0.000 0.426 472 S N 4.421 120.169 115.700 0.080 0.000 2.638 472 S HA 0.817 5.288 4.470 0.001 0.000 0.298 472 S C -0.734 173.892 174.600 0.043 0.000 1.111 472 S CA -0.761 57.426 58.200 -0.021 0.000 1.027 472 S CB 1.859 65.077 63.200 0.030 0.000 1.064 472 S HN 0.518 nan 8.310 nan 0.000 0.525 473 I N 2.265 122.831 120.570 -0.008 0.000 2.382 473 I HA 0.363 4.533 4.170 0.001 0.000 0.285 473 I C -0.304 175.891 176.117 0.130 0.000 1.007 473 I CA -0.387 60.951 61.300 0.064 0.000 1.142 473 I CB 1.645 39.637 38.000 -0.013 0.000 1.289 473 I HN 0.880 nan 8.210 nan 0.000 0.453 474 T N 1.053 115.743 114.554 0.226 0.000 2.861 474 T HA 0.373 4.723 4.350 0.001 0.000 0.287 474 T C -0.120 174.770 174.700 0.317 0.000 1.003 474 T CA -0.747 61.496 62.100 0.238 0.000 0.977 474 T CB 1.871 70.826 68.868 0.145 0.000 0.996 474 T HN 0.379 nan 8.240 nan 0.000 0.448 475 S N 0.881 116.741 115.700 0.266 0.000 2.558 475 S HA 0.089 4.559 4.470 0.001 0.000 0.288 475 S C 1.471 176.044 174.600 -0.045 0.000 1.318 475 S CA -0.453 57.734 58.200 -0.023 0.000 1.056 475 S CB 0.229 63.421 63.200 -0.014 0.000 0.853 475 S HN 0.741 nan 8.310 nan 0.000 0.505 476 R N 2.073 122.489 120.500 -0.141 0.000 2.189 476 R HA 0.049 4.389 4.340 0.001 0.000 0.218 476 R C 1.226 177.493 176.300 -0.055 0.000 1.074 476 R CA 1.192 57.245 56.100 -0.077 0.000 0.991 476 R CB -0.369 29.877 30.300 -0.089 0.000 0.883 476 R HN 0.830 nan 8.270 nan 0.000 0.457 477 E N 0.000 120.159 120.200 -0.069 0.000 2.725 477 E HA 0.000 4.350 4.350 0.001 0.000 0.291 477 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 477 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 477 E HN 0.000 nan 8.360 nan 0.000 0.440