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 1hju_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGVDWS SVVVEERAGV SYKNTNGNAQ PLENILAANG VNTVRQRVWV DATA SEQUENCE NPADGNYNLD YNIAIAKRAK AAGLGVYIDF HYSDTWADPA HQTMPAGWPS DATA SEQUENCE DIDNLSWKLY NYTLDAANKL QNAGIQPTIV SIGNEIRAGL LWPTGRTENW DATA SEQUENCE ANIARLLHSA AWGIKDSSLS PKPKIMIHLD NGWDWGTQNW WYTNVLKQGT DATA SEQUENCE LELSDFDMMG VSFYPFYSSS ATLSALKSSL DNMAKTWNKE IAVVETNWPI DATA SEQUENCE ScPNPRYSFP SDVKNIPFSP EGQTTFITNV ANIVSSVSRG VGLFYWEPAW DATA SEQUENCE IHNANLGSSc ADNTMFSQSG QALSSLSVFQ RI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 L N 1.930 123.128 121.223 -0.042 0.000 2.490 2 L HA 0.176 4.518 4.340 0.003 0.000 0.274 2 L C 1.592 178.401 176.870 -0.103 0.000 1.201 2 L CA 0.379 55.193 54.840 -0.043 0.000 0.869 2 L CB 0.951 43.004 42.059 -0.011 0.000 1.123 2 L HN 0.489 nan 8.230 nan 0.000 0.484 3 T N 1.275 115.725 114.554 -0.173 0.000 2.851 3 T HA -0.034 4.318 4.350 0.003 0.000 0.262 3 T C -0.182 174.195 174.700 -0.539 0.000 1.043 3 T CA 1.220 63.074 62.100 -0.410 0.000 1.140 3 T CB -0.084 68.407 68.868 -0.628 0.000 0.872 3 T HN 0.259 nan 8.240 nan 0.000 0.446 4 Y N 1.339 121.623 120.300 -0.027 0.000 2.334 4 Y HA 0.534 5.086 4.550 0.003 0.000 0.336 4 Y C 0.242 175.993 175.900 -0.248 0.000 0.960 4 Y CA -1.183 56.855 58.100 -0.102 0.000 1.164 4 Y CB 0.844 39.311 38.460 0.012 0.000 1.155 4 Y HN -0.199 nan 8.280 nan 0.000 0.478 5 R N 2.763 123.184 120.500 -0.132 0.000 2.312 5 R HA 0.659 5.001 4.340 0.003 0.000 0.310 5 R C -0.051 176.036 176.300 -0.355 0.000 1.064 5 R CA -0.505 55.529 56.100 -0.109 0.000 0.983 5 R CB 1.194 31.528 30.300 0.057 0.000 1.139 5 R HN 0.893 nan 8.270 nan 0.000 0.536 6 G N 0.697 109.107 108.800 -0.651 0.000 2.921 6 G HA2 0.670 4.632 3.960 0.003 0.000 0.291 6 G HA3 0.670 4.632 3.960 0.003 0.000 0.291 6 G C -1.069 173.659 174.900 -0.286 0.000 1.370 6 G CA -0.530 44.202 45.100 -0.614 0.000 0.847 6 G HN 0.316 nan 8.290 nan 0.000 0.532 7 V N -2.776 117.140 119.914 0.003 0.000 3.147 7 V HA 0.716 4.838 4.120 0.003 0.000 0.306 7 V C -1.676 174.581 176.094 0.273 0.000 1.209 7 V CA -1.058 61.367 62.300 0.207 0.000 1.023 7 V CB 2.204 34.064 31.823 0.062 0.000 1.059 7 V HN 0.674 nan 8.190 nan 0.000 0.435 8 D N 3.674 124.249 120.400 0.291 0.000 2.347 8 D HA 0.249 4.891 4.640 0.003 0.000 0.235 8 D C -0.088 176.303 176.300 0.152 0.000 1.149 8 D CA -0.367 53.747 54.000 0.190 0.000 0.850 8 D CB 1.370 42.295 40.800 0.209 0.000 1.061 8 D HN 0.911 nan 8.370 nan 0.000 0.487 9 W N 4.194 125.415 121.300 -0.131 0.000 2.926 9 W HA 0.248 4.909 4.660 0.003 0.000 0.419 9 W C 0.446 176.835 176.519 -0.218 0.000 0.993 9 W CA -0.695 56.536 57.345 -0.190 0.000 2.025 9 W CB -1.425 27.932 29.460 -0.172 0.000 1.152 9 W HN 0.131 nan 8.180 nan 0.000 0.659 10 S N 1.901 117.459 115.700 -0.238 0.000 2.381 10 S HA -0.332 4.140 4.470 0.003 0.000 0.230 10 S C 2.016 176.410 174.600 -0.345 0.000 1.052 10 S CA 3.059 61.039 58.200 -0.368 0.000 1.068 10 S CB -0.704 62.203 63.200 -0.488 0.000 0.918 10 S HN 0.506 nan 8.310 nan 0.000 0.448 11 S N 1.193 116.574 115.700 -0.532 0.000 2.603 11 S HA 0.040 4.512 4.470 0.003 0.000 0.229 11 S C 1.630 175.992 174.600 -0.397 0.000 0.972 11 S CA 0.670 58.509 58.200 -0.602 0.000 0.935 11 S CB -0.524 61.822 63.200 -1.422 0.000 0.769 11 S HN 0.292 nan 8.310 nan 0.000 0.536 12 V N 1.602 121.248 119.914 -0.446 0.000 2.250 12 V HA -0.212 3.909 4.120 0.003 0.000 0.253 12 V C 2.283 178.224 176.094 -0.255 0.000 1.065 12 V CA 2.579 64.639 62.300 -0.399 0.000 1.039 12 V CB -0.753 30.588 31.823 -0.803 0.000 0.647 12 V HN 0.523 nan 8.190 nan 0.000 0.446 13 V N -0.508 119.212 119.914 -0.323 0.000 2.515 13 V HA -0.162 3.960 4.120 0.003 0.000 0.250 13 V C 2.464 178.505 176.094 -0.089 0.000 1.058 13 V CA 1.796 63.952 62.300 -0.241 0.000 1.064 13 V CB -0.057 31.487 31.823 -0.466 0.000 0.675 13 V HN 0.484 nan 8.190 nan 0.000 0.461 14 V N -0.269 119.615 119.914 -0.050 0.000 2.343 14 V HA -0.215 3.907 4.120 0.003 0.000 0.247 14 V C 2.595 178.679 176.094 -0.017 0.000 1.051 14 V CA 1.879 64.138 62.300 -0.067 0.000 1.036 14 V CB -0.538 31.194 31.823 -0.151 0.000 0.654 14 V HN 0.546 nan 8.190 nan 0.000 0.451 15 E N -0.040 120.157 120.200 -0.005 0.000 2.072 15 E HA -0.187 4.165 4.350 0.003 0.000 0.191 15 E C 2.227 178.851 176.600 0.040 0.000 0.985 15 E CA 1.088 57.545 56.400 0.095 0.000 0.801 15 E CB -0.164 29.625 29.700 0.149 0.000 0.750 15 E HN 0.711 nan 8.360 nan 0.000 0.452 16 E N 0.559 120.766 120.200 0.011 0.000 2.077 16 E HA -0.142 4.210 4.350 0.003 0.000 0.193 16 E C 2.171 178.755 176.600 -0.026 0.000 0.989 16 E CA 0.755 57.145 56.400 -0.017 0.000 0.800 16 E CB -0.128 29.566 29.700 -0.011 0.000 0.746 16 E HN 0.135 nan 8.360 nan 0.000 0.452 17 R N 0.434 120.916 120.500 -0.030 0.000 2.148 17 R HA -0.007 4.334 4.340 0.003 0.000 0.227 17 R C 2.021 178.306 176.300 -0.024 0.000 1.103 17 R CA 0.892 56.973 56.100 -0.032 0.000 0.983 17 R CB -0.111 30.165 30.300 -0.041 0.000 0.874 17 R HN 0.060 nan 8.270 nan 0.000 0.451 18 A N 0.213 123.028 122.820 -0.009 0.000 2.235 18 A HA 0.210 4.532 4.320 0.003 0.000 0.208 18 A C 1.358 178.948 177.584 0.010 0.000 1.172 18 A CA 0.793 52.818 52.037 -0.020 0.000 0.786 18 A CB -0.117 18.863 19.000 -0.033 0.000 0.804 18 A HN 0.452 nan 8.150 nan 0.000 0.479 19 G N -1.848 106.956 108.800 0.007 0.000 2.159 19 G HA2 -0.181 3.781 3.960 0.003 0.000 0.227 19 G HA3 -0.181 3.781 3.960 0.003 0.000 0.227 19 G C 0.128 175.017 174.900 -0.019 0.000 0.986 19 G CA -0.010 45.091 45.100 0.002 0.000 0.651 19 G HN 0.714 nan 8.290 nan 0.000 0.523 20 V N 1.169 121.049 119.914 -0.056 0.000 2.555 20 V HA 0.577 4.699 4.120 0.003 0.000 0.286 20 V C 0.837 176.730 176.094 -0.336 0.000 1.044 20 V CA 0.759 62.913 62.300 -0.243 0.000 1.026 20 V CB 1.661 33.225 31.823 -0.431 0.000 0.981 20 V HN 0.552 nan 8.190 nan 0.000 0.480 21 S N 5.057 120.573 115.700 -0.307 0.000 2.594 21 S HA 0.533 5.005 4.470 0.003 0.000 0.322 21 S C -0.806 173.678 174.600 -0.192 0.000 1.085 21 S CA -0.598 57.491 58.200 -0.186 0.000 1.116 21 S CB 0.002 63.162 63.200 -0.067 0.000 0.979 21 S HN 0.466 nan 8.310 nan 0.000 0.465 22 Y N 3.655 123.984 120.300 0.048 0.000 2.411 22 Y HA 0.401 4.953 4.550 0.003 0.000 0.333 22 Y C 0.895 176.875 175.900 0.133 0.000 1.186 22 Y CA 0.044 58.204 58.100 0.101 0.000 1.381 22 Y CB 0.725 39.227 38.460 0.069 0.000 1.273 22 Y HN 0.477 nan 8.280 nan 0.000 0.546 23 K N 2.039 122.655 120.400 0.359 0.000 2.426 23 K HA 0.340 4.662 4.320 0.003 0.000 0.251 23 K C -0.856 175.874 176.600 0.217 0.000 0.941 23 K CA -1.317 55.105 56.287 0.225 0.000 0.808 23 K CB 1.624 34.211 32.500 0.146 0.000 1.265 23 K HN 0.650 nan 8.250 nan 0.000 0.432 24 N N -0.884 117.896 118.700 0.134 0.000 2.327 24 N HA -0.027 4.715 4.740 0.003 0.000 0.257 24 N C 0.889 176.417 175.510 0.031 0.000 1.281 24 N CA -0.164 52.933 53.050 0.078 0.000 0.942 24 N CB -0.055 38.467 38.487 0.058 0.000 1.199 24 N HN 0.637 nan 8.380 nan 0.000 0.532 25 T N -3.370 111.178 114.554 -0.009 0.000 2.897 25 T HA -0.167 4.185 4.350 0.003 0.000 0.271 25 T C 1.032 175.731 174.700 -0.001 0.000 1.084 25 T CA 1.374 63.460 62.100 -0.024 0.000 1.123 25 T CB -0.833 68.013 68.868 -0.037 0.000 0.865 25 T HN 0.593 nan 8.240 nan 0.000 0.496 26 N N 0.818 119.525 118.700 0.011 0.000 2.457 26 N HA 0.207 4.949 4.740 0.003 0.000 0.180 26 N C 1.357 176.880 175.510 0.022 0.000 1.050 26 N CA 0.331 53.390 53.050 0.015 0.000 0.906 26 N CB -0.077 38.420 38.487 0.017 0.000 0.968 26 N HN 0.664 nan 8.380 nan 0.000 0.445 27 G N 0.470 109.289 108.800 0.031 0.000 2.159 27 G HA2 -0.202 3.760 3.960 0.003 0.000 0.227 27 G HA3 -0.202 3.760 3.960 0.003 0.000 0.227 27 G C -0.472 174.456 174.900 0.046 0.000 0.986 27 G CA -0.501 44.623 45.100 0.039 0.000 0.651 27 G HN 0.243 nan 8.290 nan 0.000 0.523 28 N N 0.943 119.672 118.700 0.049 0.000 2.456 28 N HA 0.594 5.336 4.740 0.003 0.000 0.288 28 N C 0.538 176.090 175.510 0.069 0.000 1.059 28 N CA 0.394 53.474 53.050 0.050 0.000 0.946 28 N CB 1.636 40.147 38.487 0.040 0.000 1.150 28 N HN 0.638 nan 8.380 nan 0.000 0.479 29 A N 1.691 124.550 122.820 0.065 0.000 2.540 29 A HA 0.128 4.450 4.320 0.003 0.000 0.239 29 A C 0.329 177.964 177.584 0.086 0.000 1.061 29 A CA 0.464 52.549 52.037 0.080 0.000 0.758 29 A CB 0.055 19.090 19.000 0.059 0.000 0.991 29 A HN 0.752 nan 8.150 nan 0.000 0.502 30 Q N 2.269 122.140 119.800 0.117 0.000 2.479 30 Q HA 0.426 4.768 4.340 0.003 0.000 0.276 30 Q C -3.027 173.055 176.000 0.138 0.000 0.989 30 Q CA -1.684 54.183 55.803 0.107 0.000 0.864 30 Q CB 2.016 30.811 28.738 0.095 0.000 1.444 30 Q HN 0.453 nan 8.270 nan 0.000 0.388 31 P HA -0.044 nan 4.420 nan 0.000 0.265 31 P C 0.377 177.751 177.300 0.125 0.000 1.193 31 P CA -0.104 63.070 63.100 0.123 0.000 0.765 31 P CB 0.539 32.293 31.700 0.090 0.000 0.823 32 L N 4.866 126.165 121.223 0.127 0.000 2.013 32 L HA -0.246 4.096 4.340 0.003 0.000 0.212 32 L C 2.116 179.010 176.870 0.041 0.000 1.073 32 L CA 1.973 56.820 54.840 0.012 0.000 0.753 32 L CB -1.116 40.814 42.059 -0.215 0.000 0.890 32 L HN 0.476 nan 8.230 nan 0.000 0.432 33 E N -1.041 119.216 120.200 0.095 0.000 2.118 33 E HA -0.262 4.090 4.350 0.003 0.000 0.195 33 E C 1.588 178.129 176.600 -0.098 0.000 0.992 33 E CA 1.659 57.979 56.400 -0.133 0.000 0.804 33 E CB -0.894 28.735 29.700 -0.119 0.000 0.741 33 E HN 0.625 nan 8.360 nan 0.000 0.458 34 N N 1.023 119.715 118.700 -0.013 0.000 2.216 34 N HA 0.006 4.748 4.740 0.003 0.000 0.183 34 N C 2.217 177.729 175.510 0.004 0.000 1.017 34 N CA 0.876 53.922 53.050 -0.007 0.000 0.861 34 N CB -0.157 38.343 38.487 0.021 0.000 0.986 34 N HN 0.277 nan 8.380 nan 0.000 0.428 35 I N 1.240 121.834 120.570 0.039 0.000 2.179 35 I HA -0.224 3.948 4.170 0.003 0.000 0.242 35 I C 2.144 178.281 176.117 0.035 0.000 1.088 35 I CA 0.834 62.175 61.300 0.069 0.000 1.357 35 I CB -0.235 37.864 38.000 0.165 0.000 1.051 35 I HN 0.026 nan 8.210 nan 0.000 0.409 36 L N 0.556 121.778 121.223 -0.003 0.000 2.012 36 L HA -0.237 4.105 4.340 0.003 0.000 0.210 36 L C 2.897 179.707 176.870 -0.100 0.000 1.073 36 L CA 1.547 56.343 54.840 -0.073 0.000 0.748 36 L CB -0.841 41.102 42.059 -0.193 0.000 0.891 36 L HN 0.253 nan 8.230 nan 0.000 0.431 37 A N 0.081 122.837 122.820 -0.107 0.000 1.883 37 A HA -0.209 4.113 4.320 0.003 0.000 0.217 37 A C 2.508 180.066 177.584 -0.044 0.000 1.186 37 A CA 1.861 53.845 52.037 -0.090 0.000 0.624 37 A CB -0.829 18.120 19.000 -0.085 0.000 0.822 37 A HN 0.422 nan 8.150 nan 0.000 0.444 38 A N -0.229 122.577 122.820 -0.023 0.000 2.076 38 A HA -0.162 4.160 4.320 0.003 0.000 0.220 38 A C 1.535 179.122 177.584 0.005 0.000 1.160 38 A CA 1.786 53.820 52.037 -0.006 0.000 0.653 38 A CB -0.619 18.384 19.000 0.005 0.000 0.801 38 A HN 0.617 nan 8.150 nan 0.000 0.455 39 N N -1.435 117.273 118.700 0.013 0.000 2.276 39 N HA 0.357 5.099 4.740 0.003 0.000 0.212 39 N C 0.913 176.478 175.510 0.091 0.000 1.127 39 N CA 0.922 54.002 53.050 0.050 0.000 0.834 39 N CB 0.664 39.196 38.487 0.075 0.000 1.014 39 N HN 0.535 nan 8.380 nan 0.000 0.491 40 G N -1.018 107.807 108.800 0.042 0.000 2.213 40 G HA2 -0.268 3.694 3.960 0.003 0.000 0.236 40 G HA3 -0.268 3.694 3.960 0.003 0.000 0.236 40 G C 0.050 174.957 174.900 0.012 0.000 0.991 40 G CA -0.088 45.047 45.100 0.058 0.000 0.629 40 G HN 0.163 nan 8.290 nan 0.000 0.517 41 V N 2.373 122.228 119.914 -0.098 0.000 2.585 41 V HA 0.338 4.460 4.120 0.003 0.000 0.296 41 V C 1.221 177.207 176.094 -0.180 0.000 1.035 41 V CA 1.025 63.161 62.300 -0.273 0.000 1.084 41 V CB 1.281 32.845 31.823 -0.431 0.000 0.953 41 V HN 0.696 nan 8.190 nan 0.000 0.483 42 N N 1.502 120.108 118.700 -0.157 0.000 2.159 42 N HA 0.097 4.839 4.740 0.003 0.000 0.217 42 N C -0.056 175.421 175.510 -0.055 0.000 1.223 42 N CA -0.190 52.804 53.050 -0.094 0.000 0.896 42 N CB 0.986 39.439 38.487 -0.057 0.000 1.064 42 N HN 0.568 nan 8.380 nan 0.000 0.518 43 T N 0.240 114.749 114.554 -0.075 0.000 2.956 43 T HA 0.545 4.897 4.350 0.003 0.000 0.312 43 T C -1.062 173.663 174.700 0.042 0.000 1.151 43 T CA -0.772 61.364 62.100 0.061 0.000 1.024 43 T CB 2.310 71.360 68.868 0.303 0.000 1.140 43 T HN 0.119 nan 8.240 nan 0.000 0.473 44 V N 0.591 120.515 119.914 0.017 0.000 2.604 44 V HA 0.783 4.905 4.120 0.003 0.000 0.305 44 V C -0.216 175.935 176.094 0.096 0.000 1.043 44 V CA -1.212 61.043 62.300 -0.075 0.000 0.888 44 V CB 1.745 33.172 31.823 -0.660 0.000 0.995 44 V HN 0.908 nan 8.190 nan 0.000 0.429 45 R N 3.000 123.547 120.500 0.079 0.000 2.428 45 R HA 0.659 5.001 4.340 0.003 0.000 0.294 45 R C -0.758 175.504 176.300 -0.063 0.000 1.000 45 R CA -0.397 55.553 56.100 -0.251 0.000 0.960 45 R CB 1.386 31.315 30.300 -0.618 0.000 1.076 45 R HN 0.942 nan 8.270 nan 0.000 0.475 46 Q N 3.546 123.254 119.800 -0.153 0.000 2.305 46 Q HA 0.287 4.629 4.340 0.003 0.000 0.271 46 Q C -1.140 174.734 176.000 -0.209 0.000 1.046 46 Q CA -0.987 54.756 55.803 -0.099 0.000 0.798 46 Q CB 2.791 31.529 28.738 0.000 0.000 1.286 46 Q HN 0.619 nan 8.270 nan 0.000 0.435 47 R N 0.126 120.445 120.500 -0.301 0.000 2.357 47 R HA 0.582 4.923 4.340 0.003 0.000 0.296 47 R C -0.767 175.246 176.300 -0.478 0.000 1.052 47 R CA -0.563 55.292 56.100 -0.407 0.000 0.988 47 R CB 0.677 30.569 30.300 -0.681 0.000 1.025 47 R HN 0.189 nan 8.270 nan 0.000 0.469 48 V N 3.498 123.252 119.914 -0.268 0.000 2.409 48 V HA 0.336 4.458 4.120 0.003 0.000 0.291 48 V C -0.772 175.452 176.094 0.217 0.000 1.020 48 V CA -0.736 61.518 62.300 -0.076 0.000 0.848 48 V CB 1.123 32.948 31.823 0.003 0.000 0.990 48 V HN 0.666 nan 8.190 nan 0.000 0.430 49 W N 3.184 124.449 121.300 -0.059 0.000 2.578 49 W HA 0.611 5.274 4.660 0.004 0.000 0.346 49 W C 0.958 177.504 176.519 0.044 0.000 1.075 49 W CA -1.159 56.144 57.345 -0.071 0.000 1.233 49 W CB 1.314 30.669 29.460 -0.176 0.000 1.358 49 W HN 0.301 nan 8.180 nan 0.000 0.574 50 V N 2.236 122.258 119.914 0.180 0.000 2.216 50 V HA -0.218 3.904 4.120 0.003 0.000 0.243 50 V C 0.337 176.523 176.094 0.153 0.000 1.044 50 V CA 1.772 64.146 62.300 0.122 0.000 0.995 50 V CB -0.621 31.041 31.823 -0.268 0.000 0.633 50 V HN 0.544 nan 8.190 nan 0.000 0.446 51 N N 0.024 118.754 118.700 0.051 0.000 2.711 51 N HA 0.260 5.002 4.740 0.003 0.000 0.263 51 N C -2.920 172.609 175.510 0.032 0.000 1.667 51 N CA -0.774 52.312 53.050 0.059 0.000 0.785 51 N CB 1.300 39.815 38.487 0.048 0.000 1.231 51 N HN 0.377 nan 8.380 nan 0.000 0.503 52 P HA 0.052 nan 4.420 nan 0.000 0.271 52 P C 0.588 177.903 177.300 0.024 0.000 1.216 52 P CA -0.056 63.090 63.100 0.077 0.000 0.771 52 P CB 1.583 33.412 31.700 0.215 0.000 0.864 53 A N 4.423 127.247 122.820 0.007 0.000 1.873 53 A HA -0.241 4.081 4.320 0.003 0.000 0.218 53 A C 1.511 179.087 177.584 -0.013 0.000 1.193 53 A CA 2.362 54.397 52.037 -0.002 0.000 0.629 53 A CB -1.422 17.575 19.000 -0.004 0.000 0.826 53 A HN 0.643 nan 8.150 nan 0.000 0.447 54 D N -2.401 117.983 120.400 -0.026 0.000 2.363 54 D HA 0.301 4.943 4.640 0.003 0.000 0.226 54 D C 1.201 177.444 176.300 -0.095 0.000 1.020 54 D CA 1.080 55.047 54.000 -0.055 0.000 0.892 54 D CB -0.534 40.227 40.800 -0.065 0.000 0.900 54 D HN 0.847 nan 8.370 nan 0.000 0.531 55 G N -0.082 108.666 108.800 -0.087 0.000 2.245 55 G HA2 -0.342 3.620 3.960 0.003 0.000 0.264 55 G HA3 -0.342 3.620 3.960 0.003 0.000 0.264 55 G C 0.146 174.884 174.900 -0.270 0.000 0.985 55 G CA 0.078 45.113 45.100 -0.109 0.000 0.625 55 G HN 0.426 nan 8.290 nan 0.000 0.536 56 N N 0.721 119.130 118.700 -0.485 0.000 2.454 56 N HA 0.326 5.068 4.740 0.003 0.000 0.260 56 N C 0.747 175.431 175.510 -1.378 0.000 1.218 56 N CA 0.838 53.191 53.050 -1.163 0.000 0.904 56 N CB -0.023 37.645 38.487 -1.365 0.000 1.065 56 N HN 0.475 nan 8.380 nan 0.000 0.462 57 Y N -2.839 116.603 120.300 -1.430 0.000 4.841 57 Y HA -0.335 4.217 4.550 0.003 0.000 0.242 57 Y C 0.911 176.521 175.900 -0.483 0.000 1.002 57 Y CA 0.400 57.844 58.100 -1.093 0.000 2.011 57 Y CB -2.707 34.795 38.460 -1.596 0.000 1.554 57 Y HN 0.693 nan 8.280 nan 0.000 0.618 58 N N -0.617 117.985 118.700 -0.163 0.000 2.322 58 N HA 0.312 5.054 4.740 0.003 0.000 0.270 58 N C 1.114 176.678 175.510 0.090 0.000 1.286 58 N CA -0.249 52.822 53.050 0.036 0.000 0.948 58 N CB 0.675 39.192 38.487 0.051 0.000 1.164 58 N HN 0.074 nan 8.380 nan 0.000 0.551 59 L N 0.351 121.653 121.223 0.133 0.000 2.042 59 L HA -0.176 4.166 4.340 0.003 0.000 0.210 59 L C 1.611 178.529 176.870 0.080 0.000 1.076 59 L CA 1.860 56.770 54.840 0.117 0.000 0.749 59 L CB -0.931 41.206 42.059 0.131 0.000 0.893 59 L HN 0.611 nan 8.230 nan 0.000 0.432 60 D N -1.754 118.689 120.400 0.072 0.000 2.117 60 D HA -0.264 4.378 4.640 0.003 0.000 0.197 60 D C 2.013 178.331 176.300 0.030 0.000 0.987 60 D CA 1.514 55.538 54.000 0.040 0.000 0.829 60 D CB -0.311 40.507 40.800 0.030 0.000 0.961 60 D HN 0.473 nan 8.370 nan 0.000 0.460 61 Y N 1.954 122.199 120.300 -0.091 0.000 2.165 61 Y HA -0.180 4.372 4.550 0.003 0.000 0.286 61 Y C 1.911 177.728 175.900 -0.139 0.000 1.155 61 Y CA 1.507 59.520 58.100 -0.145 0.000 1.164 61 Y CB -0.216 38.117 38.460 -0.212 0.000 0.978 61 Y HN -0.080 nan 8.280 nan 0.000 0.513 62 N N 0.276 119.052 118.700 0.126 0.000 2.216 62 N HA -0.139 4.603 4.740 0.003 0.000 0.183 62 N C 1.930 177.427 175.510 -0.021 0.000 1.017 62 N CA 1.635 54.711 53.050 0.043 0.000 0.861 62 N CB -0.146 38.366 38.487 0.042 0.000 0.986 62 N HN 0.434 nan 8.380 nan 0.000 0.428 63 I N 1.305 121.866 120.570 -0.015 0.000 2.252 63 I HA -0.212 3.960 4.170 0.003 0.000 0.245 63 I C 2.434 178.524 176.117 -0.045 0.000 1.102 63 I CA 0.680 61.970 61.300 -0.016 0.000 1.385 63 I CB -0.242 37.755 38.000 -0.004 0.000 1.064 63 I HN 0.042 nan 8.210 nan 0.000 0.414 64 A N 1.599 124.359 122.820 -0.099 0.000 1.883 64 A HA -0.210 4.112 4.320 0.003 0.000 0.217 64 A C 2.284 179.783 177.584 -0.142 0.000 1.186 64 A CA 2.052 54.008 52.037 -0.136 0.000 0.624 64 A CB -0.912 17.962 19.000 -0.210 0.000 0.822 64 A HN 0.603 nan 8.150 nan 0.000 0.444 65 I N -3.260 117.178 120.570 -0.219 0.000 2.617 65 I HA 0.103 4.275 4.170 0.003 0.000 0.256 65 I C 2.327 178.537 176.117 0.155 0.000 1.167 65 I CA 1.128 62.338 61.300 -0.149 0.000 1.469 65 I CB -0.440 37.265 38.000 -0.492 0.000 1.098 65 I HN 0.168 nan 8.210 nan 0.000 0.436 66 A N 2.106 124.980 122.820 0.091 0.000 1.930 66 A HA -0.146 4.176 4.320 0.003 0.000 0.217 66 A C 2.397 180.032 177.584 0.085 0.000 1.175 66 A CA 1.595 53.705 52.037 0.121 0.000 0.627 66 A CB -0.492 18.545 19.000 0.061 0.000 0.815 66 A HN 0.451 nan 8.150 nan 0.000 0.443 67 K N -0.594 119.834 120.400 0.047 0.000 2.057 67 K HA -0.119 4.203 4.320 0.003 0.000 0.207 67 K C 2.296 178.924 176.600 0.047 0.000 1.049 67 K CA 1.461 57.767 56.287 0.031 0.000 0.931 67 K CB -0.179 32.325 32.500 0.007 0.000 0.714 67 K HN 0.393 nan 8.250 nan 0.000 0.440 68 R N 0.356 120.904 120.500 0.081 0.000 2.075 68 R HA -0.082 4.260 4.340 0.003 0.000 0.232 68 R C 2.388 178.750 176.300 0.104 0.000 1.126 68 R CA 1.224 57.391 56.100 0.113 0.000 0.963 68 R CB -0.309 30.100 30.300 0.181 0.000 0.858 68 R HN 0.182 nan 8.270 nan 0.000 0.435 69 A N 1.498 124.394 122.820 0.128 0.000 1.877 69 A HA -0.221 4.101 4.320 0.003 0.000 0.216 69 A C 2.055 179.608 177.584 -0.052 0.000 1.186 69 A CA 1.540 53.539 52.037 -0.064 0.000 0.620 69 A CB -0.421 18.529 19.000 -0.083 0.000 0.822 69 A HN 0.236 nan 8.150 nan 0.000 0.443 70 K N -0.244 120.155 120.400 -0.002 0.000 2.032 70 K HA -0.148 4.174 4.320 0.003 0.000 0.209 70 K C 2.058 178.652 176.600 -0.010 0.000 1.048 70 K CA 1.415 57.699 56.287 -0.005 0.000 0.927 70 K CB -0.355 32.151 32.500 0.011 0.000 0.712 70 K HN 0.365 nan 8.250 nan 0.000 0.441 71 A N 0.507 123.327 122.820 -0.001 0.000 2.070 71 A HA -0.026 4.296 4.320 0.003 0.000 0.220 71 A C 1.998 179.574 177.584 -0.013 0.000 1.159 71 A CA 1.625 53.660 52.037 -0.002 0.000 0.656 71 A CB -0.421 18.584 19.000 0.009 0.000 0.800 71 A HN 0.465 nan 8.150 nan 0.000 0.453 72 A N -1.796 121.005 122.820 -0.031 0.000 2.307 72 A HA 0.445 4.767 4.320 0.003 0.000 0.218 72 A C 1.621 179.169 177.584 -0.060 0.000 1.228 72 A CA 0.989 52.996 52.037 -0.050 0.000 0.857 72 A CB -0.864 18.087 19.000 -0.082 0.000 0.897 72 A HN 1.803 nan 8.150 nan 0.000 0.495 73 G N -0.856 107.915 108.800 -0.048 0.000 2.143 73 G HA2 -0.211 3.751 3.960 0.003 0.000 0.248 73 G HA3 -0.211 3.751 3.960 0.003 0.000 0.248 73 G C -0.039 174.826 174.900 -0.059 0.000 0.991 73 G CA 0.403 45.477 45.100 -0.044 0.000 0.689 73 G HN 0.469 nan 8.290 nan 0.000 0.522 74 L N 0.624 121.796 121.223 -0.086 0.000 2.309 74 L HA 0.683 5.025 4.340 0.003 0.000 0.282 74 L C 1.304 178.140 176.870 -0.055 0.000 1.036 74 L CA -0.518 54.258 54.840 -0.108 0.000 0.806 74 L CB 1.478 43.401 42.059 -0.226 0.000 1.220 74 L HN 0.182 nan 8.230 nan 0.000 0.429 75 G N 1.916 110.713 108.800 -0.005 0.000 2.572 75 G HA2 0.484 4.446 3.960 0.003 0.000 0.261 75 G HA3 0.484 4.446 3.960 0.003 0.000 0.261 75 G C -0.641 174.294 174.900 0.058 0.000 1.197 75 G CA -0.321 44.810 45.100 0.052 0.000 0.870 75 G HN 0.321 nan 8.290 nan 0.000 0.548 76 V N 1.208 121.169 119.914 0.077 0.000 2.540 76 V HA 0.309 4.431 4.120 0.003 0.000 0.302 76 V C -1.141 175.030 176.094 0.128 0.000 1.035 76 V CA -0.895 61.459 62.300 0.090 0.000 0.873 76 V CB 1.584 33.445 31.823 0.065 0.000 0.992 76 V HN 0.666 nan 8.190 nan 0.000 0.428 77 Y N 5.981 126.256 120.300 -0.042 0.000 2.402 77 Y HA 0.555 5.107 4.550 0.003 0.000 0.332 77 Y C -0.618 175.188 175.900 -0.156 0.000 0.960 77 Y CA -2.149 55.867 58.100 -0.140 0.000 1.228 77 Y CB 0.902 39.202 38.460 -0.266 0.000 1.120 77 Y HN 0.426 nan 8.280 nan 0.000 0.491 78 I N 6.051 126.716 120.570 0.159 0.000 2.352 78 I HA 0.089 4.261 4.170 0.003 0.000 0.290 78 I C -0.115 175.940 176.117 -0.104 0.000 1.036 78 I CA -0.107 61.120 61.300 -0.121 0.000 1.336 78 I CB 0.939 38.731 38.000 -0.346 0.000 1.407 78 I HN 0.579 nan 8.210 nan 0.000 0.497 79 D N 7.483 127.771 120.400 -0.187 0.000 2.473 79 D HA 0.230 4.872 4.640 0.003 0.000 0.226 79 D C -0.713 175.596 176.300 0.016 0.000 1.089 79 D CA -0.406 53.578 54.000 -0.026 0.000 0.883 79 D CB 0.154 40.928 40.800 -0.045 0.000 1.029 79 D HN 0.013 nan 8.370 nan 0.000 0.517 80 F N 2.517 122.477 119.950 0.017 0.000 2.502 80 F HA 0.163 4.692 4.527 0.003 0.000 0.371 80 F C 1.889 177.588 175.800 -0.168 0.000 1.083 80 F CA 0.011 57.907 58.000 -0.174 0.000 1.174 80 F CB 0.752 39.364 39.000 -0.648 0.000 1.096 80 F HN 0.516 nan 8.300 nan 0.000 0.545 81 H N 3.029 122.131 119.070 0.053 0.000 2.544 81 H HA -0.040 4.518 4.556 0.004 0.000 0.269 81 H C -0.029 175.303 175.328 0.006 0.000 0.970 81 H CA 0.153 56.222 56.048 0.035 0.000 1.219 81 H CB 0.167 30.000 29.762 0.118 0.000 1.421 81 H HN 0.544 nan 8.280 nan 0.000 0.555 82 Y N 0.992 121.390 120.300 0.163 0.000 3.078 82 Y HA -0.239 4.312 4.550 0.003 0.000 0.202 82 Y C 0.287 175.977 175.900 -0.350 0.000 1.322 82 Y CA 0.645 58.659 58.100 -0.143 0.000 1.118 82 Y CB -2.010 36.432 38.460 -0.030 0.000 1.343 82 Y HN 0.102 nan 8.280 nan 0.000 0.499 83 S N -1.331 114.227 115.700 -0.238 0.000 2.615 83 S HA 0.487 4.959 4.470 0.003 0.000 0.268 83 S C 0.190 174.533 174.600 -0.429 0.000 1.146 83 S CA -0.517 57.449 58.200 -0.391 0.000 0.818 83 S CB 1.214 64.206 63.200 -0.348 0.000 1.111 83 S HN 0.108 nan 8.310 nan 0.000 0.465 84 D N 1.125 121.252 120.400 -0.455 0.000 2.349 84 D HA 0.203 4.845 4.640 0.003 0.000 0.215 84 D C 0.649 176.531 176.300 -0.696 0.000 1.016 84 D CA 0.737 54.514 54.000 -0.372 0.000 0.870 84 D CB 0.713 41.359 40.800 -0.257 0.000 0.917 84 D HN 0.439 nan 8.370 nan 0.000 0.524 85 T N -1.690 112.207 114.554 -1.096 0.000 2.681 85 T HA 0.286 4.638 4.350 0.003 0.000 0.296 85 T C -1.412 172.350 174.700 -1.563 0.000 1.157 85 T CA -0.804 60.233 62.100 -1.771 0.000 1.025 85 T CB 0.239 68.630 68.868 -0.795 0.000 1.441 85 T HN -0.082 nan 8.240 nan 0.000 0.504 86 W N 1.831 122.561 121.300 -0.950 0.000 2.493 86 W HA 0.397 5.059 4.660 0.003 0.000 0.337 86 W C 0.550 176.966 176.519 -0.171 0.000 1.234 86 W CA -0.124 57.104 57.345 -0.194 0.000 1.286 86 W CB -0.127 29.311 29.460 -0.037 0.000 1.188 86 W HN 0.692 nan 8.180 nan 0.000 0.564 87 A N 4.024 126.985 122.820 0.234 0.000 2.287 87 A HA 0.673 4.995 4.320 0.003 0.000 0.317 87 A C -0.674 176.834 177.584 -0.126 0.000 1.220 87 A CA -0.616 51.370 52.037 -0.084 0.000 0.835 87 A CB 0.585 19.463 19.000 -0.204 0.000 1.180 87 A HN 0.623 nan 8.150 nan 0.000 0.500 88 D N 1.581 121.900 120.400 -0.134 0.000 2.752 88 D HA 0.528 5.170 4.640 0.003 0.000 0.313 88 D C -2.688 173.524 176.300 -0.147 0.000 1.225 88 D CA -1.380 52.540 54.000 -0.133 0.000 0.976 88 D CB 0.390 41.148 40.800 -0.069 0.000 1.443 88 D HN 0.051 nan 8.370 nan 0.000 0.515 89 P HA -0.008 nan 4.420 nan 0.000 0.221 89 P C 0.685 178.039 177.300 0.090 0.000 1.145 89 P CA 1.966 65.061 63.100 -0.008 0.000 0.795 89 P CB 0.105 31.790 31.700 -0.024 0.000 0.775 90 A N -2.373 120.439 122.820 -0.013 0.000 2.348 90 A HA 0.149 4.471 4.320 0.003 0.000 0.224 90 A C -0.189 177.037 177.584 -0.596 0.000 1.227 90 A CA 0.252 52.232 52.037 -0.096 0.000 0.885 90 A CB -0.539 18.350 19.000 -0.186 0.000 0.933 90 A HN 0.206 nan 8.150 nan 0.000 0.506 91 H N -0.542 118.277 119.070 -0.418 0.000 3.181 91 H HA 0.462 5.020 4.556 0.004 0.000 0.331 91 H C -0.982 173.851 175.328 -0.825 0.000 0.988 91 H CA -0.421 55.283 56.048 -0.574 0.000 1.449 91 H CB 1.038 30.647 29.762 -0.255 0.000 1.749 91 H HN 0.061 nan 8.280 nan 0.000 0.501 92 Q N 2.604 121.685 119.800 -1.198 0.000 2.805 92 Q HA 0.186 4.528 4.340 0.003 0.000 0.360 92 Q C -0.509 175.140 176.000 -0.585 0.000 0.832 92 Q CA -0.300 54.924 55.803 -0.966 0.000 1.020 92 Q CB 1.137 28.994 28.738 -1.469 0.000 1.444 92 Q HN 0.652 nan 8.270 nan 0.000 0.391 93 T N 1.493 115.834 114.554 -0.356 0.000 2.853 93 T HA 0.115 4.467 4.350 0.003 0.000 0.298 93 T C 0.647 175.214 174.700 -0.222 0.000 0.978 93 T CA -0.123 61.855 62.100 -0.204 0.000 1.152 93 T CB 0.212 68.982 68.868 -0.164 0.000 0.914 93 T HN 0.315 nan 8.240 nan 0.000 0.539 94 M N 5.823 125.337 119.600 -0.143 0.000 2.248 94 M HA 0.145 4.627 4.480 0.003 0.000 0.343 94 M C -2.328 173.783 176.300 -0.316 0.000 1.243 94 M CA -1.491 53.704 55.300 -0.175 0.000 1.025 94 M CB 0.013 32.590 32.600 -0.038 0.000 1.759 94 M HN 0.249 nan 8.290 nan 0.000 0.452 95 P HA 0.179 nan 4.420 nan 0.000 0.268 95 P C -1.339 175.701 177.300 -0.434 0.000 1.205 95 P CA -0.129 62.512 63.100 -0.765 0.000 0.771 95 P CB 0.508 31.175 31.700 -1.722 0.000 0.858 96 A N 3.111 125.788 122.820 -0.239 0.000 2.540 96 A HA 0.416 4.738 4.320 0.003 0.000 0.239 96 A C 1.567 179.176 177.584 0.043 0.000 1.061 96 A CA 0.900 52.893 52.037 -0.074 0.000 0.758 96 A CB -1.289 17.681 19.000 -0.050 0.000 0.991 96 A HN 0.861 nan 8.150 nan 0.000 0.502 97 G N 0.830 109.696 108.800 0.109 0.000 2.241 97 G HA2 -0.220 3.742 3.960 0.003 0.000 0.244 97 G HA3 -0.220 3.742 3.960 0.003 0.000 0.244 97 G C -0.054 175.029 174.900 0.304 0.000 0.998 97 G CA 0.200 45.412 45.100 0.187 0.000 0.621 97 G HN 0.762 nan 8.290 nan 0.000 0.519 98 W N 3.351 124.636 121.300 -0.025 0.000 2.218 98 W HA 0.574 5.236 4.660 0.003 0.000 0.326 98 W C -1.201 175.312 176.519 -0.010 0.000 1.276 98 W CA -2.099 55.231 57.345 -0.025 0.000 1.210 98 W CB 0.049 29.481 29.460 -0.047 0.000 1.143 98 W HN 0.076 nan 8.180 nan 0.000 0.563 99 P HA 0.123 nan 4.420 nan 0.000 0.274 99 P C 0.120 177.491 177.300 0.118 0.000 1.231 99 P CA -0.059 63.103 63.100 0.103 0.000 0.790 99 P CB 1.485 33.216 31.700 0.052 0.000 0.951 100 S N -0.684 115.068 115.700 0.087 0.000 2.470 100 S HA -0.021 4.451 4.470 0.003 0.000 0.222 100 S C 0.671 175.307 174.600 0.060 0.000 1.024 100 S CA 0.084 58.330 58.200 0.078 0.000 0.931 100 S CB -0.329 62.907 63.200 0.059 0.000 0.791 100 S HN 0.683 nan 8.310 nan 0.000 0.513 101 D N 1.812 122.242 120.400 0.050 0.000 2.390 101 D HA 0.023 4.665 4.640 0.003 0.000 0.249 101 D C 1.167 177.492 176.300 0.042 0.000 1.144 101 D CA -0.326 53.696 54.000 0.037 0.000 0.880 101 D CB 1.079 41.897 40.800 0.031 0.000 1.182 101 D HN 0.002 nan 8.370 nan 0.000 0.451 102 I N 2.152 122.739 120.570 0.029 0.000 2.145 102 I HA -0.335 3.837 4.170 0.003 0.000 0.244 102 I C 1.386 177.521 176.117 0.030 0.000 1.075 102 I CA 1.761 63.078 61.300 0.028 0.000 1.332 102 I CB -0.310 37.695 38.000 0.009 0.000 1.033 102 I HN 0.362 nan 8.210 nan 0.000 0.410 103 D N 0.529 120.939 120.400 0.017 0.000 2.092 103 D HA -0.190 4.452 4.640 0.003 0.000 0.193 103 D C 1.973 178.315 176.300 0.069 0.000 0.994 103 D CA 1.543 55.548 54.000 0.008 0.000 0.828 103 D CB -0.563 40.229 40.800 -0.013 0.000 0.963 103 D HN 0.452 nan 8.370 nan 0.000 0.450 104 N N 0.268 119.028 118.700 0.100 0.000 2.270 104 N HA -0.090 4.652 4.740 0.003 0.000 0.181 104 N C 1.943 177.518 175.510 0.109 0.000 1.016 104 N CA 0.184 53.329 53.050 0.158 0.000 0.870 104 N CB -0.146 38.407 38.487 0.110 0.000 0.979 104 N HN 0.137 nan 8.380 nan 0.000 0.431 105 L N 1.034 122.301 121.223 0.073 0.000 2.056 105 L HA -0.036 4.306 4.340 0.003 0.000 0.207 105 L C 2.404 179.302 176.870 0.047 0.000 1.078 105 L CA 1.488 56.360 54.840 0.054 0.000 0.749 105 L CB -1.000 41.115 42.059 0.094 0.000 0.901 105 L HN -0.019 nan 8.230 nan 0.000 0.433 106 S N -1.519 114.230 115.700 0.082 0.000 2.370 106 S HA -0.247 4.225 4.470 0.003 0.000 0.226 106 S C 1.785 176.491 174.600 0.175 0.000 1.033 106 S CA 1.375 59.633 58.200 0.097 0.000 1.011 106 S CB -0.621 62.620 63.200 0.068 0.000 0.852 106 S HN 0.688 nan 8.310 nan 0.000 0.457 107 W N 2.193 123.464 121.300 -0.048 0.000 2.418 107 W HA 0.156 4.818 4.660 0.003 0.000 0.292 107 W C 2.247 178.732 176.519 -0.056 0.000 1.213 107 W CA 0.850 58.169 57.345 -0.042 0.000 1.283 107 W CB -0.695 28.725 29.460 -0.067 0.000 1.119 107 W HN 0.175 nan 8.180 nan 0.000 0.542 108 K N 0.560 120.937 120.400 -0.038 0.000 2.057 108 K HA -0.159 4.163 4.320 0.003 0.000 0.206 108 K C 2.079 178.397 176.600 -0.470 0.000 1.050 108 K CA 1.239 57.278 56.287 -0.412 0.000 0.935 108 K CB -1.182 30.909 32.500 -0.682 0.000 0.715 108 K HN 0.225 nan 8.250 nan 0.000 0.439 109 L N 0.559 121.596 121.223 -0.310 0.000 2.046 109 L HA -0.182 4.160 4.340 0.003 0.000 0.208 109 L C 2.277 179.144 176.870 -0.005 0.000 1.077 109 L CA 1.763 56.485 54.840 -0.196 0.000 0.747 109 L CB -0.907 41.088 42.059 -0.106 0.000 0.896 109 L HN 0.265 nan 8.230 nan 0.000 0.432 110 Y N 0.318 120.609 120.300 -0.014 0.000 2.114 110 Y HA -0.266 4.286 4.550 0.003 0.000 0.284 110 Y C 2.401 178.321 175.900 0.034 0.000 1.143 110 Y CA 2.110 60.249 58.100 0.064 0.000 1.135 110 Y CB -0.334 38.225 38.460 0.166 0.000 0.980 110 Y HN 0.322 nan 8.280 nan 0.000 0.499 111 N N -0.299 118.461 118.700 0.099 0.000 2.069 111 N HA -0.263 4.479 4.740 0.003 0.000 0.191 111 N C 1.739 177.184 175.510 -0.109 0.000 1.031 111 N CA 1.867 54.884 53.050 -0.055 0.000 0.852 111 N CB -1.206 37.205 38.487 -0.128 0.000 1.018 111 N HN 0.606 nan 8.380 nan 0.000 0.423 112 Y N 1.791 121.973 120.300 -0.197 0.000 2.128 112 Y HA -0.203 4.349 4.550 0.003 0.000 0.284 112 Y C 2.261 178.112 175.900 -0.081 0.000 1.154 112 Y CA 1.931 59.978 58.100 -0.089 0.000 1.149 112 Y CB -0.725 37.739 38.460 0.007 0.000 0.976 112 Y HN -0.012 nan 8.280 nan 0.000 0.505 113 T N 1.439 115.886 114.554 -0.177 0.000 2.708 113 T HA -0.193 4.159 4.350 0.003 0.000 0.266 113 T C 1.787 176.315 174.700 -0.287 0.000 1.037 113 T CA 1.507 63.412 62.100 -0.326 0.000 1.146 113 T CB -0.727 68.062 68.868 -0.130 0.000 0.865 113 T HN 0.348 nan 8.240 nan 0.000 0.435 114 L N 1.796 122.827 121.223 -0.321 0.000 2.012 114 L HA -0.101 4.241 4.340 0.003 0.000 0.210 114 L C 2.090 178.853 176.870 -0.178 0.000 1.073 114 L CA 2.151 56.819 54.840 -0.286 0.000 0.748 114 L CB -0.918 40.877 42.059 -0.440 0.000 0.891 114 L HN 0.206 nan 8.230 nan 0.000 0.431 115 D N -0.695 119.594 120.400 -0.186 0.000 2.104 115 D HA -0.219 4.423 4.640 0.003 0.000 0.194 115 D C 2.098 178.324 176.300 -0.123 0.000 0.994 115 D CA 1.662 55.584 54.000 -0.130 0.000 0.830 115 D CB -0.127 40.604 40.800 -0.115 0.000 0.959 115 D HN 0.475 nan 8.370 nan 0.000 0.452 116 A N 0.409 123.099 122.820 -0.217 0.000 1.902 116 A HA 0.014 4.335 4.320 0.003 0.000 0.217 116 A C 2.394 179.992 177.584 0.023 0.000 1.181 116 A CA 2.294 54.264 52.037 -0.110 0.000 0.623 116 A CB -1.167 17.727 19.000 -0.176 0.000 0.818 116 A HN 0.361 nan 8.150 nan 0.000 0.443 117 A N 0.303 123.135 122.820 0.020 0.000 1.877 117 A HA -0.205 4.117 4.320 0.003 0.000 0.216 117 A C 1.926 179.522 177.584 0.021 0.000 1.186 117 A CA 1.801 53.870 52.037 0.054 0.000 0.620 117 A CB -0.639 18.381 19.000 0.034 0.000 0.822 117 A HN 0.548 nan 8.150 nan 0.000 0.443 118 N N -0.026 118.670 118.700 -0.007 0.000 2.166 118 N HA -0.112 4.630 4.740 0.003 0.000 0.186 118 N C 1.593 177.106 175.510 0.005 0.000 1.019 118 N CA 1.411 54.460 53.050 -0.002 0.000 0.856 118 N CB -0.302 38.178 38.487 -0.011 0.000 0.993 118 N HN 0.571 nan 8.380 nan 0.000 0.426 119 K N 0.565 120.967 120.400 0.003 0.000 2.097 119 K HA 0.041 4.363 4.320 0.003 0.000 0.205 119 K C 2.089 178.700 176.600 0.017 0.000 1.050 119 K CA 0.539 56.832 56.287 0.010 0.000 0.938 119 K CB -0.070 32.437 32.500 0.011 0.000 0.718 119 K HN 0.103 nan 8.250 nan 0.000 0.442 120 L N 0.789 122.027 121.223 0.025 0.000 2.017 120 L HA -0.235 4.107 4.340 0.003 0.000 0.208 120 L C 2.747 179.630 176.870 0.021 0.000 1.073 120 L CA 1.168 56.024 54.840 0.026 0.000 0.745 120 L CB -0.392 41.688 42.059 0.036 0.000 0.894 120 L HN 0.178 nan 8.230 nan 0.000 0.432 121 Q N 0.910 120.723 119.800 0.022 0.000 2.061 121 Q HA -0.242 4.100 4.340 0.003 0.000 0.204 121 Q C 1.723 177.732 176.000 0.015 0.000 0.984 121 Q CA 2.159 57.974 55.803 0.019 0.000 0.846 121 Q CB -0.424 28.325 28.738 0.018 0.000 0.902 121 Q HN 0.504 nan 8.270 nan 0.000 0.421 122 N N -0.824 117.884 118.700 0.014 0.000 2.364 122 N HA -0.084 4.658 4.740 0.003 0.000 0.183 122 N C 0.912 176.428 175.510 0.010 0.000 1.022 122 N CA 0.601 53.658 53.050 0.011 0.000 0.883 122 N CB -0.100 38.393 38.487 0.010 0.000 0.965 122 N HN 0.363 nan 8.380 nan 0.000 0.438 123 A N 0.270 123.097 122.820 0.011 0.000 2.275 123 A HA 0.383 4.705 4.320 0.003 0.000 0.212 123 A C 1.472 179.062 177.584 0.010 0.000 1.201 123 A CA 0.468 52.511 52.037 0.009 0.000 0.843 123 A CB -0.168 18.837 19.000 0.009 0.000 0.873 123 A HN 0.276 nan 8.150 nan 0.000 0.492 124 G N -0.588 108.219 108.800 0.012 0.000 2.147 124 G HA2 -0.181 3.781 3.960 0.003 0.000 0.244 124 G HA3 -0.181 3.781 3.960 0.003 0.000 0.244 124 G C -0.116 174.793 174.900 0.015 0.000 1.005 124 G CA 0.280 45.388 45.100 0.012 0.000 0.713 124 G HN 0.354 nan 8.290 nan 0.000 0.515 125 I N 0.640 121.220 120.570 0.017 0.000 2.328 125 I HA 0.395 4.567 4.170 0.003 0.000 0.287 125 I C -0.076 176.055 176.117 0.023 0.000 1.012 125 I CA -0.677 60.635 61.300 0.020 0.000 1.195 125 I CB 1.335 39.347 38.000 0.020 0.000 1.350 125 I HN 0.057 nan 8.210 nan 0.000 0.464 126 Q N 7.830 127.645 119.800 0.024 0.000 2.506 126 Q HA 0.366 4.708 4.340 0.003 0.000 0.242 126 Q C -2.253 173.765 176.000 0.030 0.000 1.060 126 Q CA -1.508 54.311 55.803 0.027 0.000 0.826 126 Q CB 1.148 29.901 28.738 0.026 0.000 1.169 126 Q HN 0.390 nan 8.270 nan 0.000 0.521 127 P HA -0.048 nan 4.420 nan 0.000 0.268 127 P C 0.364 177.681 177.300 0.027 0.000 1.205 127 P CA 0.047 63.164 63.100 0.029 0.000 0.771 127 P CB 1.256 32.964 31.700 0.013 0.000 0.858 128 T N -0.092 114.486 114.554 0.038 0.000 3.043 128 T HA 0.155 4.507 4.350 0.003 0.000 0.263 128 T C 0.939 175.607 174.700 -0.052 0.000 1.094 128 T CA 0.567 62.694 62.100 0.046 0.000 1.127 128 T CB -0.171 68.789 68.868 0.152 0.000 0.905 128 T HN 0.364 nan 8.240 nan 0.000 0.490 129 I N 0.702 121.195 120.570 -0.129 0.000 2.656 129 I HA 0.541 4.713 4.170 0.003 0.000 0.292 129 I C -1.510 174.494 176.117 -0.189 0.000 1.144 129 I CA -1.406 59.717 61.300 -0.294 0.000 1.038 129 I CB 3.019 40.571 38.000 -0.747 0.000 1.244 129 I HN -0.181 nan 8.210 nan 0.000 0.420 130 V N 3.705 123.537 119.914 -0.135 0.000 2.569 130 V HA 0.348 4.470 4.120 0.003 0.000 0.301 130 V C -0.180 175.944 176.094 0.050 0.000 1.044 130 V CA -0.592 61.710 62.300 0.004 0.000 0.874 130 V CB 2.092 33.977 31.823 0.104 0.000 1.002 130 V HN 0.849 nan 8.190 nan 0.000 0.424 131 S N 5.344 121.121 115.700 0.128 0.000 2.480 131 S HA 0.661 5.133 4.470 0.003 0.000 0.286 131 S C -0.102 174.647 174.600 0.248 0.000 1.180 131 S CA -0.669 57.630 58.200 0.166 0.000 1.075 131 S CB 1.076 64.412 63.200 0.228 0.000 0.996 131 S HN 0.763 nan 8.310 nan 0.000 0.487 132 I N 0.941 121.668 120.570 0.262 0.000 2.224 132 I HA 0.709 4.881 4.170 0.003 0.000 0.293 132 I C 0.617 176.950 176.117 0.360 0.000 1.155 132 I CA -0.249 61.289 61.300 0.397 0.000 1.297 132 I CB -1.060 37.189 38.000 0.416 0.000 1.487 132 I HN 1.073 nan 8.210 nan 0.000 0.564 133 G N 4.099 113.001 108.800 0.170 0.000 2.539 133 G HA2 -0.156 3.806 3.960 0.003 0.000 0.686 133 G HA3 -0.156 3.806 3.960 0.003 0.000 0.686 133 G C -1.700 173.213 174.900 0.022 0.000 1.258 133 G CA -0.944 44.237 45.100 0.134 0.000 0.846 133 G HN 0.827 nan 8.290 nan 0.000 0.647 134 N N 0.395 119.012 118.700 -0.137 0.000 2.399 134 N HA 0.514 5.256 4.740 0.003 0.000 0.280 134 N C 0.300 175.573 175.510 -0.396 0.000 1.008 134 N CA -0.124 52.774 53.050 -0.253 0.000 0.894 134 N CB 0.898 38.991 38.487 -0.656 0.000 1.273 134 N HN 0.792 nan 8.380 nan 0.000 0.486 135 E N 2.446 122.215 120.200 -0.718 0.000 2.197 135 E HA -0.205 4.147 4.350 0.003 0.000 0.184 135 E C 0.095 176.470 176.600 -0.375 0.000 1.439 135 E CA 0.430 56.424 56.400 -0.676 0.000 0.688 135 E CB -1.242 28.149 29.700 -0.514 0.000 1.090 135 E HN 0.654 nan 8.360 nan 0.000 0.341 136 I N -2.063 118.305 120.570 -0.336 0.000 3.784 136 I HA 0.090 4.262 4.170 0.003 0.000 0.314 136 I C 1.823 177.860 176.117 -0.134 0.000 1.401 136 I CA -0.164 61.048 61.300 -0.148 0.000 1.254 136 I CB -0.168 37.826 38.000 -0.010 0.000 1.165 136 I HN 0.106 nan 8.210 nan 0.000 0.420 137 R N 2.356 122.714 120.500 -0.237 0.000 2.159 137 R HA -0.072 4.270 4.340 0.003 0.000 0.237 137 R C 1.465 177.949 176.300 0.307 0.000 1.131 137 R CA 1.542 57.545 56.100 -0.162 0.000 0.982 137 R CB 0.135 30.366 30.300 -0.117 0.000 0.868 137 R HN 0.615 nan 8.270 nan 0.000 0.453 138 A N 0.077 123.075 122.820 0.297 0.000 2.610 138 A HA 0.439 4.761 4.320 0.003 0.000 0.286 138 A C 0.375 178.227 177.584 0.448 0.000 1.306 138 A CA 0.316 52.576 52.037 0.372 0.000 0.942 138 A CB 0.181 19.420 19.000 0.398 0.000 1.112 138 A HN 0.567 nan 8.150 nan 0.000 0.527 139 G N -0.522 108.547 108.800 0.447 0.000 2.587 139 G HA2 0.099 4.061 3.960 0.003 0.000 0.212 139 G HA3 0.099 4.061 3.960 0.003 0.000 0.212 139 G C -0.473 174.655 174.900 0.380 0.000 1.327 139 G CA -0.205 45.141 45.100 0.410 0.000 0.898 139 G HN 1.716 nan 8.290 nan 0.000 0.551 140 L N -3.662 117.758 121.223 0.329 0.000 2.600 140 L HA 0.851 5.193 4.340 0.003 0.000 0.257 140 L C 0.603 177.588 176.870 0.192 0.000 1.048 140 L CA -1.220 53.708 54.840 0.147 0.000 0.869 140 L CB 1.567 43.717 42.059 0.152 0.000 1.482 140 L HN 1.486 nan 8.230 nan 0.000 0.408 141 L N -0.269 120.981 121.223 0.044 0.000 3.895 141 L HA -0.213 4.129 4.340 0.003 0.000 0.511 141 L C -0.828 176.182 176.870 0.233 0.000 1.222 141 L CA 0.474 55.364 54.840 0.083 0.000 0.739 141 L CB -1.377 40.750 42.059 0.114 0.000 1.425 141 L HN 0.499 nan 8.230 nan 0.000 0.817 142 W N 1.127 122.414 121.300 -0.021 0.000 2.158 142 W HA 0.224 4.887 4.660 0.006 0.000 0.339 142 W C -0.943 175.561 176.519 -0.025 0.000 1.294 142 W CA -1.615 55.712 57.345 -0.031 0.000 1.231 142 W CB -0.560 28.874 29.460 -0.043 0.000 1.143 142 W HN 0.061 nan 8.180 nan 0.000 0.571 143 P HA -0.015 nan 4.420 nan 0.000 0.251 143 P C 1.373 178.677 177.300 0.006 0.000 1.223 143 P CA 0.892 64.014 63.100 0.035 0.000 0.796 143 P CB 0.315 31.992 31.700 -0.038 0.000 1.068 144 T N -0.495 114.097 114.554 0.063 0.000 2.665 144 T HA -0.130 4.222 4.350 0.003 0.000 0.268 144 T C 1.724 176.441 174.700 0.027 0.000 1.035 144 T CA 1.977 64.101 62.100 0.039 0.000 1.151 144 T CB -0.976 67.933 68.868 0.068 0.000 0.862 144 T HN 0.225 nan 8.240 nan 0.000 0.438 145 G N 1.036 109.894 108.800 0.097 0.000 3.702 145 G HA2 0.331 4.293 3.960 0.003 0.000 0.288 145 G HA3 0.331 4.293 3.960 0.003 0.000 0.288 145 G C 0.206 175.157 174.900 0.085 0.000 1.193 145 G CA -0.586 44.566 45.100 0.087 0.000 0.952 145 G HN 0.173 nan 8.290 nan 0.000 0.544 146 R N 1.547 122.007 120.500 -0.067 0.000 2.438 146 R HA 0.347 4.689 4.340 0.003 0.000 0.287 146 R C 0.776 176.857 176.300 -0.365 0.000 1.077 146 R CA -0.301 55.604 56.100 -0.325 0.000 1.034 146 R CB 0.024 29.951 30.300 -0.622 0.000 0.993 146 R HN 0.108 nan 8.270 nan 0.000 0.459 147 T N 0.906 115.234 114.554 -0.377 0.000 2.918 147 T HA 0.139 4.491 4.350 0.003 0.000 0.302 147 T C 0.191 174.608 174.700 -0.472 0.000 1.045 147 T CA -0.550 61.188 62.100 -0.603 0.000 1.114 147 T CB 0.654 69.261 68.868 -0.435 0.000 0.965 147 T HN 0.645 nan 8.240 nan 0.000 0.540 148 E N 0.848 120.739 120.200 -0.515 0.000 2.304 148 E HA 0.092 4.444 4.350 0.003 0.000 0.212 148 E C 0.238 176.231 176.600 -1.011 0.000 1.185 148 E CA -0.321 55.490 56.400 -0.981 0.000 1.326 148 E CB -0.109 29.281 29.700 -0.516 0.000 1.283 148 E HN 0.446 nan 8.360 nan 0.000 0.440 149 N N 0.678 118.968 118.700 -0.683 0.000 3.178 149 N HA -0.022 4.720 4.740 0.003 0.000 0.300 149 N C -0.024 175.262 175.510 -0.372 0.000 1.242 149 N CA -0.002 52.799 53.050 -0.415 0.000 1.192 149 N CB -0.053 38.286 38.487 -0.247 0.000 1.463 149 N HN 0.394 nan 8.380 nan 0.000 0.539 150 W N 1.570 122.746 121.300 -0.206 0.000 2.321 150 W HA -0.240 4.421 4.660 0.001 0.000 0.306 150 W C 2.270 178.665 176.519 -0.207 0.000 1.217 150 W CA 0.891 58.067 57.345 -0.281 0.000 1.257 150 W CB -0.273 28.995 29.460 -0.320 0.000 1.145 150 W HN 0.446 nan 8.180 nan 0.000 0.509 151 A N 0.814 123.670 122.820 0.060 0.000 1.908 151 A HA -0.259 4.063 4.320 0.003 0.000 0.218 151 A C 1.815 179.393 177.584 -0.010 0.000 1.181 151 A CA 2.216 54.258 52.037 0.010 0.000 0.627 151 A CB -0.905 18.091 19.000 -0.006 0.000 0.818 151 A HN 0.313 nan 8.150 nan 0.000 0.445 152 N N -0.065 118.618 118.700 -0.029 0.000 2.171 152 N HA -0.032 4.710 4.740 0.003 0.000 0.184 152 N C 1.590 177.103 175.510 0.005 0.000 1.021 152 N CA 1.346 54.386 53.050 -0.016 0.000 0.854 152 N CB -0.443 38.026 38.487 -0.030 0.000 0.994 152 N HN 0.557 nan 8.380 nan 0.000 0.426 153 I N 0.821 121.382 120.570 -0.016 0.000 2.163 153 I HA -0.270 3.902 4.170 0.003 0.000 0.243 153 I C 2.218 178.352 176.117 0.028 0.000 1.085 153 I CA 1.197 62.504 61.300 0.012 0.000 1.347 153 I CB -0.332 37.644 38.000 -0.040 0.000 1.044 153 I HN 0.083 nan 8.210 nan 0.000 0.408 154 A N 0.459 123.278 122.820 -0.002 0.000 1.902 154 A HA -0.243 4.079 4.320 0.003 0.000 0.217 154 A C 2.466 180.098 177.584 0.080 0.000 1.181 154 A CA 1.665 53.710 52.037 0.013 0.000 0.623 154 A CB -0.627 18.359 19.000 -0.023 0.000 0.818 154 A HN 0.334 nan 8.150 nan 0.000 0.443 155 R N -0.508 120.027 120.500 0.058 0.000 2.092 155 R HA -0.003 4.339 4.340 0.003 0.000 0.231 155 R C 2.007 178.395 176.300 0.146 0.000 1.119 155 R CA 1.220 57.373 56.100 0.087 0.000 0.970 155 R CB -0.342 29.976 30.300 0.031 0.000 0.864 155 R HN 0.550 nan 8.270 nan 0.000 0.440 156 L N 0.611 121.899 121.223 0.109 0.000 2.046 156 L HA -0.194 4.148 4.340 0.003 0.000 0.208 156 L C 2.400 179.354 176.870 0.139 0.000 1.077 156 L CA 1.170 56.074 54.840 0.107 0.000 0.747 156 L CB -0.360 41.747 42.059 0.081 0.000 0.896 156 L HN 0.248 nan 8.230 nan 0.000 0.432 157 L N -1.134 120.186 121.223 0.161 0.000 2.141 157 L HA -0.237 4.105 4.340 0.003 0.000 0.209 157 L C 2.619 179.634 176.870 0.241 0.000 1.094 157 L CA 1.017 55.969 54.840 0.187 0.000 0.763 157 L CB -0.666 41.493 42.059 0.168 0.000 0.908 157 L HN 0.339 nan 8.230 nan 0.000 0.437 158 H N -0.257 118.925 119.070 0.188 0.000 2.357 158 H HA -0.122 4.436 4.556 0.003 0.000 0.301 158 H C 2.410 177.960 175.328 0.371 0.000 1.082 158 H CA 1.871 58.091 56.048 0.288 0.000 1.342 158 H CB 0.147 30.039 29.762 0.217 0.000 1.389 158 H HN 0.104 nan 8.280 nan 0.000 0.511 159 S N -0.018 115.853 115.700 0.285 0.000 2.368 159 S HA -0.137 4.335 4.470 0.003 0.000 0.225 159 S C 2.381 177.163 174.600 0.304 0.000 1.030 159 S CA 0.852 59.226 58.200 0.290 0.000 0.999 159 S CB -0.539 62.808 63.200 0.245 0.000 0.844 159 S HN 0.667 nan 8.310 nan 0.000 0.459 160 A N 1.717 124.652 122.820 0.192 0.000 1.877 160 A HA 0.116 4.438 4.320 0.003 0.000 0.216 160 A C 2.385 180.061 177.584 0.154 0.000 1.186 160 A CA 1.717 53.844 52.037 0.151 0.000 0.620 160 A CB -1.214 17.883 19.000 0.162 0.000 0.822 160 A HN 0.508 nan 8.150 nan 0.000 0.443 161 A N -1.406 121.496 122.820 0.137 0.000 1.883 161 A HA -0.200 4.122 4.320 0.003 0.000 0.217 161 A C 1.945 179.458 177.584 -0.118 0.000 1.186 161 A CA 1.519 53.565 52.037 0.016 0.000 0.624 161 A CB -0.988 18.006 19.000 -0.011 0.000 0.822 161 A HN 0.744 nan 8.150 nan 0.000 0.444 162 W N -0.161 121.150 121.300 0.018 0.000 2.595 162 W HA 0.139 4.800 4.660 0.003 0.000 0.257 162 W C 2.352 178.944 176.519 0.122 0.000 1.267 162 W CA 0.703 58.090 57.345 0.069 0.000 1.300 162 W CB -0.274 29.196 29.460 0.017 0.000 1.120 162 W HN 0.397 nan 8.180 nan 0.000 0.618 163 G N 0.219 109.102 108.800 0.138 0.000 2.422 163 G HA2 -0.198 3.764 3.960 0.003 0.000 0.218 163 G HA3 -0.198 3.764 3.960 0.003 0.000 0.218 163 G C 1.394 176.216 174.900 -0.131 0.000 1.140 163 G CA 0.909 45.841 45.100 -0.280 0.000 0.775 163 G HN 0.238 nan 8.290 nan 0.000 0.545 164 I N 0.003 120.552 120.570 -0.035 0.000 2.333 164 I HA -0.039 4.133 4.170 0.003 0.000 0.246 164 I C 2.679 178.772 176.117 -0.039 0.000 1.106 164 I CA 0.845 62.137 61.300 -0.014 0.000 1.411 164 I CB -0.087 37.928 38.000 0.025 0.000 1.082 164 I HN 0.066 nan 8.210 nan 0.000 0.420 165 K N 0.569 120.905 120.400 -0.106 0.000 2.147 165 K HA -0.157 4.165 4.320 0.003 0.000 0.205 165 K C 1.049 177.672 176.600 0.038 0.000 1.049 165 K CA 1.209 57.409 56.287 -0.145 0.000 0.936 165 K CB -0.091 32.080 32.500 -0.547 0.000 0.722 165 K HN 0.244 nan 8.250 nan 0.000 0.446 166 D N 0.634 121.118 120.400 0.141 0.000 2.340 166 D HA -0.027 4.615 4.640 0.003 0.000 0.220 166 D C 0.717 177.071 176.300 0.089 0.000 1.039 166 D CA 0.272 54.386 54.000 0.190 0.000 0.866 166 D CB 0.134 41.127 40.800 0.322 0.000 0.913 166 D HN 0.151 nan 8.370 nan 0.000 0.523 167 S N -0.280 115.440 115.700 0.033 0.000 2.641 167 S HA 0.174 4.646 4.470 0.003 0.000 0.261 167 S C 1.327 175.943 174.600 0.026 0.000 1.257 167 S CA -0.284 57.923 58.200 0.012 0.000 0.983 167 S CB 1.350 64.546 63.200 -0.007 0.000 0.990 167 S HN 0.048 nan 8.310 nan 0.000 0.572 168 S N -0.402 115.311 115.700 0.021 0.000 2.575 168 S HA 0.237 4.709 4.470 0.003 0.000 0.215 168 S C 0.487 175.101 174.600 0.022 0.000 0.966 168 S CA -0.545 57.669 58.200 0.024 0.000 0.911 168 S CB -0.860 62.353 63.200 0.022 0.000 0.780 168 S HN 0.594 nan 8.310 nan 0.000 0.514 169 L N 2.722 123.957 121.223 0.021 0.000 2.584 169 L HA 0.198 4.540 4.340 0.003 0.000 0.272 169 L C 0.378 177.260 176.870 0.020 0.000 1.195 169 L CA 0.159 55.012 54.840 0.022 0.000 0.920 169 L CB 0.537 42.611 42.059 0.026 0.000 1.173 169 L HN 0.267 nan 8.230 nan 0.000 0.489 170 S N 5.317 121.029 115.700 0.020 0.000 2.720 170 S HA 0.504 4.976 4.470 0.003 0.000 0.278 170 S C -2.383 172.229 174.600 0.019 0.000 1.172 170 S CA -1.177 57.034 58.200 0.019 0.000 1.019 170 S CB 1.420 64.632 63.200 0.019 0.000 1.049 170 S HN 0.394 nan 8.310 nan 0.000 0.483 171 P HA 0.273 nan 4.420 nan 0.000 0.272 171 P C -0.724 176.588 177.300 0.019 0.000 1.230 171 P CA -0.501 62.610 63.100 0.019 0.000 0.788 171 P CB 0.501 32.214 31.700 0.021 0.000 0.949 172 K N 1.687 122.095 120.400 0.014 0.000 2.258 172 K HA 0.300 4.622 4.320 0.003 0.000 0.264 172 K C -1.698 174.909 176.600 0.011 0.000 1.007 172 K CA -1.342 54.950 56.287 0.009 0.000 0.941 172 K CB -0.312 32.184 32.500 -0.006 0.000 0.966 172 K HN 0.486 nan 8.250 nan 0.000 0.480 173 P HA 0.268 nan 4.420 nan 0.000 0.281 173 P C -0.899 176.399 177.300 -0.004 0.000 1.264 173 P CA -0.618 62.486 63.100 0.007 0.000 0.824 173 P CB 1.002 32.709 31.700 0.010 0.000 1.092 174 K N 0.966 121.355 120.400 -0.018 0.000 2.249 174 K HA 0.371 4.693 4.320 0.003 0.000 0.280 174 K C 0.094 176.679 176.600 -0.025 0.000 1.033 174 K CA -0.403 55.872 56.287 -0.019 0.000 0.946 174 K CB 0.318 32.802 32.500 -0.026 0.000 1.005 174 K HN 0.408 nan 8.250 nan 0.000 0.469 175 I N 4.258 124.843 120.570 0.024 0.000 2.325 175 I HA 0.220 4.392 4.170 0.003 0.000 0.291 175 I C 0.061 176.257 176.117 0.131 0.000 1.019 175 I CA -0.279 61.067 61.300 0.078 0.000 1.302 175 I CB 0.981 39.047 38.000 0.109 0.000 1.401 175 I HN 0.504 nan 8.210 nan 0.000 0.485 176 M N 7.533 127.181 119.600 0.080 0.000 2.528 176 M HA 0.589 5.071 4.480 0.003 0.000 0.321 176 M C -1.550 174.810 176.300 0.100 0.000 1.153 176 M CA -0.533 54.818 55.300 0.086 0.000 0.951 176 M CB 2.088 34.638 32.600 -0.083 0.000 1.705 176 M HN 0.451 nan 8.290 nan 0.000 0.451 177 I N 3.431 124.057 120.570 0.094 0.000 2.378 177 I HA 0.313 4.485 4.170 0.003 0.000 0.291 177 I C -0.773 175.385 176.117 0.068 0.000 0.992 177 I CA -0.575 60.728 61.300 0.004 0.000 1.154 177 I CB 1.486 39.388 38.000 -0.163 0.000 1.315 177 I HN 0.705 nan 8.210 nan 0.000 0.448 178 H N 7.150 126.153 119.070 -0.111 0.000 2.511 178 H HA 0.523 5.081 4.556 0.004 0.000 0.328 178 H C -1.615 173.567 175.328 -0.242 0.000 1.044 178 H CA -0.902 55.082 56.048 -0.106 0.000 1.212 178 H CB 1.399 31.143 29.762 -0.031 0.000 1.428 178 H HN 0.336 nan 8.280 nan 0.000 0.483 179 L N 4.798 125.946 121.223 -0.126 0.000 2.333 179 L HA 0.191 4.533 4.340 0.003 0.000 0.269 179 L C 0.187 176.946 176.870 -0.186 0.000 1.010 179 L CA -0.591 54.029 54.840 -0.368 0.000 0.818 179 L CB 1.696 43.494 42.059 -0.436 0.000 1.306 179 L HN 0.828 nan 8.230 nan 0.000 0.430 180 D N 0.403 120.663 120.400 -0.234 0.000 2.478 180 D HA 0.082 4.724 4.640 0.003 0.000 0.269 180 D C -0.451 175.803 176.300 -0.077 0.000 1.232 180 D CA -0.364 53.581 54.000 -0.092 0.000 1.059 180 D CB 0.228 40.960 40.800 -0.115 0.000 1.104 180 D HN 0.433 nan 8.370 nan 0.000 0.566 181 N N -0.828 117.853 118.700 -0.032 0.000 2.669 181 N HA -0.116 4.626 4.740 0.003 0.000 0.266 181 N C 1.168 176.460 175.510 -0.363 0.000 1.024 181 N CA 0.835 53.717 53.050 -0.280 0.000 0.766 181 N CB -1.449 36.695 38.487 -0.572 0.000 0.898 181 N HN 0.726 nan 8.380 nan 0.000 0.548 182 G N 0.367 109.191 108.800 0.040 0.000 2.462 182 G HA2 -0.240 3.722 3.960 0.003 0.000 0.220 182 G HA3 -0.240 3.722 3.960 0.003 0.000 0.220 182 G C 1.382 176.372 174.900 0.150 0.000 1.121 182 G CA 0.850 46.028 45.100 0.130 0.000 0.758 182 G HN 0.762 nan 8.290 nan 0.000 0.559 183 W N 0.584 122.078 121.300 0.323 0.000 2.595 183 W HA 0.153 4.814 4.660 0.002 0.000 0.257 183 W C -0.302 176.376 176.519 0.265 0.000 1.267 183 W CA 0.266 57.784 57.345 0.289 0.000 1.300 183 W CB -0.268 29.415 29.460 0.371 0.000 1.120 183 W HN 0.125 nan 8.180 nan 0.000 0.618 184 D N 1.559 121.656 120.400 -0.506 0.000 2.517 184 D HA -0.053 4.589 4.640 0.003 0.000 0.220 184 D C 1.340 177.649 176.300 0.015 0.000 1.158 184 D CA -0.481 53.268 54.000 -0.419 0.000 0.992 184 D CB -0.693 39.501 40.800 -1.010 0.000 1.058 184 D HN 0.241 nan 8.370 nan 0.000 0.516 185 W N 3.833 125.172 121.300 0.064 0.000 2.335 185 W HA -0.204 4.459 4.660 0.004 0.000 0.311 185 W C 1.356 177.966 176.519 0.153 0.000 1.213 185 W CA 1.407 58.828 57.345 0.128 0.000 1.274 185 W CB -0.234 29.310 29.460 0.140 0.000 1.148 185 W HN 0.416 nan 8.180 nan 0.000 0.498 186 G N 0.596 109.323 108.800 -0.121 0.000 2.476 186 G HA2 -0.342 3.620 3.960 0.003 0.000 0.218 186 G HA3 -0.342 3.620 3.960 0.003 0.000 0.218 186 G C 1.399 176.204 174.900 -0.159 0.000 1.164 186 G CA 1.950 46.911 45.100 -0.232 0.000 0.768 186 G HN 0.328 nan 8.290 nan 0.000 0.560 187 T N 0.613 115.123 114.554 -0.074 0.000 2.812 187 T HA -0.064 4.288 4.350 0.003 0.000 0.264 187 T C 2.525 177.336 174.700 0.184 0.000 1.042 187 T CA 1.296 63.446 62.100 0.084 0.000 1.140 187 T CB -0.149 68.712 68.868 -0.011 0.000 0.870 187 T HN 0.164 nan 8.240 nan 0.000 0.445 188 Q N 1.308 121.144 119.800 0.060 0.000 2.061 188 Q HA -0.117 4.225 4.340 0.003 0.000 0.204 188 Q C 2.323 178.440 176.000 0.195 0.000 0.984 188 Q CA 1.440 57.349 55.803 0.175 0.000 0.846 188 Q CB -0.726 28.205 28.738 0.321 0.000 0.902 188 Q HN 0.438 nan 8.270 nan 0.000 0.421 189 N N 0.175 118.742 118.700 -0.221 0.000 2.120 189 N HA -0.175 4.567 4.740 0.003 0.000 0.188 189 N C 1.350 176.905 175.510 0.075 0.000 1.024 189 N CA 1.463 54.389 53.050 -0.207 0.000 0.852 189 N CB -0.425 37.441 38.487 -1.036 0.000 1.003 189 N HN 0.350 nan 8.380 nan 0.000 0.424 190 W N -0.109 121.108 121.300 -0.138 0.000 2.335 190 W HA -0.122 4.540 4.660 0.003 0.000 0.311 190 W C 2.025 178.448 176.519 -0.161 0.000 1.213 190 W CA 1.481 58.762 57.345 -0.107 0.000 1.274 190 W CB -0.947 28.487 29.460 -0.042 0.000 1.148 190 W HN 0.266 nan 8.180 nan 0.000 0.498 191 W N -0.241 120.886 121.300 -0.289 0.000 2.353 191 W HA -0.249 4.413 4.660 0.003 0.000 0.319 191 W C 2.376 178.477 176.519 -0.696 0.000 1.207 191 W CA 2.679 59.639 57.345 -0.641 0.000 1.291 191 W CB -1.218 28.032 29.460 -0.350 0.000 1.159 191 W HN -0.075 nan 8.180 nan 0.000 0.478 192 Y N 0.351 120.651 120.300 -0.000 0.000 2.224 192 Y HA -0.257 4.295 4.550 0.003 0.000 0.289 192 Y C 2.709 178.395 175.900 -0.357 0.000 1.146 192 Y CA 2.195 60.136 58.100 -0.266 0.000 1.182 192 Y CB -1.262 36.739 38.460 -0.765 0.000 0.983 192 Y HN -0.132 nan 8.280 nan 0.000 0.524 193 T N -0.007 114.515 114.554 -0.053 0.000 2.674 193 T HA -0.184 4.168 4.350 0.003 0.000 0.265 193 T C 1.768 176.240 174.700 -0.381 0.000 1.039 193 T CA 1.589 63.664 62.100 -0.042 0.000 1.150 193 T CB -0.331 68.544 68.868 0.012 0.000 0.864 193 T HN 0.369 nan 8.240 nan 0.000 0.427 194 N N 0.769 118.958 118.700 -0.851 0.000 2.188 194 N HA -0.042 4.700 4.740 0.003 0.000 0.184 194 N C 1.980 176.863 175.510 -1.045 0.000 1.018 194 N CA 0.731 53.016 53.050 -1.275 0.000 0.858 194 N CB -0.361 36.532 38.487 -2.657 0.000 0.989 194 N HN 0.199 nan 8.380 nan 0.000 0.426 195 V N 1.832 121.140 119.914 -1.010 0.000 2.307 195 V HA -0.131 3.991 4.120 0.003 0.000 0.245 195 V C 2.377 178.282 176.094 -0.315 0.000 1.045 195 V CA 1.119 63.036 62.300 -0.639 0.000 1.024 195 V CB -0.392 30.886 31.823 -0.909 0.000 0.651 195 V HN 0.218 nan 8.190 nan 0.000 0.449 196 L N 0.607 121.694 121.223 -0.227 0.000 2.201 196 L HA -0.134 4.208 4.340 0.003 0.000 0.212 196 L C 2.479 179.323 176.870 -0.043 0.000 1.105 196 L CA 1.441 56.253 54.840 -0.047 0.000 0.775 196 L CB -0.587 41.509 42.059 0.062 0.000 0.913 196 L HN 0.470 nan 8.230 nan 0.000 0.440 197 K N -0.785 119.547 120.400 -0.113 0.000 2.486 197 K HA -0.099 4.223 4.320 0.003 0.000 0.194 197 K C 1.532 178.086 176.600 -0.076 0.000 1.033 197 K CA 0.448 56.686 56.287 -0.082 0.000 1.004 197 K CB 0.041 32.471 32.500 -0.117 0.000 0.798 197 K HN 0.245 nan 8.250 nan 0.000 0.495 198 Q N 0.630 120.378 119.800 -0.087 0.000 2.230 198 Q HA -0.030 4.312 4.340 0.003 0.000 0.202 198 Q C 1.516 177.489 176.000 -0.045 0.000 0.963 198 Q CA 1.590 57.358 55.803 -0.059 0.000 0.866 198 Q CB -0.067 28.639 28.738 -0.053 0.000 0.931 198 Q HN 0.730 nan 8.270 nan 0.000 0.452 199 G N 0.054 108.834 108.800 -0.033 0.000 2.175 199 G HA2 -0.322 3.640 3.960 0.003 0.000 0.244 199 G HA3 -0.322 3.640 3.960 0.003 0.000 0.244 199 G C 0.989 175.856 174.900 -0.056 0.000 0.982 199 G CA 1.144 46.227 45.100 -0.029 0.000 0.641 199 G HN 0.492 nan 8.290 nan 0.000 0.527 200 T N -1.644 112.865 114.554 -0.076 0.000 3.031 200 T HA 0.496 4.848 4.350 0.003 0.000 0.236 200 T C 1.215 175.850 174.700 -0.109 0.000 1.005 200 T CA 0.806 62.795 62.100 -0.185 0.000 1.230 200 T CB 0.030 68.787 68.868 -0.185 0.000 0.913 200 T HN 0.984 nan 8.240 nan 0.000 0.419 201 L N 2.832 124.088 121.223 0.055 0.000 2.410 201 L HA 0.350 4.692 4.340 0.003 0.000 0.273 201 L C -0.380 176.628 176.870 0.231 0.000 1.144 201 L CA 0.041 55.029 54.840 0.246 0.000 0.863 201 L CB 0.066 42.246 42.059 0.202 0.000 1.140 201 L HN 0.345 nan 8.230 nan 0.000 0.463 202 E N 4.316 124.708 120.200 0.320 0.000 2.263 202 E HA 0.220 4.572 4.350 0.003 0.000 0.264 202 E C 0.718 177.498 176.600 0.299 0.000 0.923 202 E CA -0.831 55.724 56.400 0.259 0.000 0.802 202 E CB 1.664 31.497 29.700 0.221 0.000 1.228 202 E HN 0.640 nan 8.360 nan 0.000 0.417 203 L N 1.017 122.357 121.223 0.196 0.000 2.129 203 L HA -0.226 4.116 4.340 0.003 0.000 0.212 203 L C 2.317 179.110 176.870 -0.129 0.000 1.087 203 L CA 1.685 56.538 54.840 0.022 0.000 0.757 203 L CB -0.342 41.733 42.059 0.027 0.000 0.896 203 L HN 0.574 nan 8.230 nan 0.000 0.434 204 S N -2.053 113.661 115.700 0.024 0.000 2.515 204 S HA -0.122 4.350 4.470 0.003 0.000 0.231 204 S C 1.350 175.979 174.600 0.047 0.000 0.987 204 S CA 0.685 58.892 58.200 0.013 0.000 0.936 204 S CB -0.255 62.990 63.200 0.075 0.000 0.766 204 S HN 0.383 nan 8.310 nan 0.000 0.528 205 D N 1.033 121.535 120.400 0.172 0.000 2.277 205 D HA 0.176 4.818 4.640 0.003 0.000 0.208 205 D C 0.369 176.803 176.300 0.222 0.000 0.962 205 D CA 0.595 54.715 54.000 0.201 0.000 0.865 205 D CB 0.026 41.052 40.800 0.377 0.000 0.939 205 D HN 0.671 nan 8.370 nan 0.000 0.510 206 F N -1.342 118.628 119.950 0.033 0.000 2.640 206 F HA 0.488 5.017 4.527 0.003 0.000 0.324 206 F C 0.276 176.088 175.800 0.020 0.000 1.077 206 F CA -1.118 56.897 58.000 0.026 0.000 0.965 206 F CB 1.037 40.081 39.000 0.074 0.000 1.351 206 F HN -0.406 nan 8.300 nan 0.000 0.487 207 D N 0.400 120.834 120.400 0.056 0.000 2.469 207 D HA 0.203 4.845 4.640 0.003 0.000 0.240 207 D C 0.094 176.400 176.300 0.010 0.000 1.087 207 D CA 0.877 54.845 54.000 -0.053 0.000 0.876 207 D CB 1.014 41.808 40.800 -0.009 0.000 1.160 207 D HN 0.423 nan 8.370 nan 0.000 0.497 208 M N 0.439 120.131 119.600 0.155 0.000 2.591 208 M HA 0.470 4.952 4.480 0.003 0.000 0.306 208 M C -0.965 175.488 176.300 0.255 0.000 1.190 208 M CA -0.440 54.944 55.300 0.140 0.000 0.889 208 M CB 3.350 35.971 32.600 0.034 0.000 1.728 208 M HN -0.344 nan 8.290 nan 0.000 0.458 209 M N 1.288 120.998 119.600 0.184 0.000 2.134 209 M HA 0.533 5.015 4.480 0.003 0.000 0.310 209 M C -0.184 176.204 176.300 0.145 0.000 0.966 209 M CA -0.553 54.869 55.300 0.204 0.000 0.922 209 M CB 1.911 34.596 32.600 0.142 0.000 1.537 209 M HN 0.858 nan 8.290 nan 0.000 0.424 210 G N 2.136 111.015 108.800 0.131 0.000 2.420 210 G HA2 0.764 4.726 3.960 0.003 0.000 0.331 210 G HA3 0.764 4.726 3.960 0.003 0.000 0.331 210 G C -0.968 174.033 174.900 0.168 0.000 1.168 210 G CA -0.598 44.544 45.100 0.069 0.000 0.936 210 G HN 0.655 nan 8.290 nan 0.000 0.479 211 V N -1.273 118.731 119.914 0.150 0.000 3.007 211 V HA 0.855 4.977 4.120 0.003 0.000 0.311 211 V C -0.106 176.128 176.094 0.233 0.000 1.120 211 V CA -0.963 61.477 62.300 0.233 0.000 0.980 211 V CB 1.647 33.585 31.823 0.191 0.000 1.033 211 V HN 0.666 nan 8.190 nan 0.000 0.429 212 S N 2.602 118.487 115.700 0.309 0.000 2.578 212 S HA 0.805 5.277 4.470 0.003 0.000 0.283 212 S C -0.959 173.802 174.600 0.268 0.000 1.195 212 S CA -0.215 58.134 58.200 0.248 0.000 1.050 212 S CB 1.072 64.456 63.200 0.306 0.000 1.012 212 S HN 0.973 nan 8.310 nan 0.000 0.511 213 F N 3.276 123.175 119.950 -0.084 0.000 2.941 213 F HA 0.502 5.031 4.527 0.003 0.000 0.359 213 F C -2.005 173.706 175.800 -0.148 0.000 1.231 213 F CA -0.720 57.307 58.000 0.045 0.000 1.089 213 F CB 0.526 39.592 39.000 0.110 0.000 1.407 213 F HN 0.506 nan 8.300 nan 0.000 0.538 214 Y N 6.344 126.424 120.300 -0.366 0.000 2.485 214 Y HA 0.475 5.027 4.550 0.003 0.000 0.345 214 Y C -1.838 173.504 175.900 -0.930 0.000 0.998 214 Y CA -1.851 55.863 58.100 -0.645 0.000 1.059 214 Y CB 1.771 39.965 38.460 -0.444 0.000 1.234 214 Y HN 0.347 nan 8.280 nan 0.000 0.461 215 P HA 0.010 nan 4.420 nan 0.000 0.252 215 P C 0.056 176.660 177.300 -1.161 0.000 1.218 215 P CA 0.621 63.185 63.100 -0.894 0.000 0.807 215 P CB 0.242 31.570 31.700 -0.620 0.000 1.072 216 F N -3.549 115.859 119.950 -0.904 0.000 2.750 216 F HA 0.455 4.983 4.527 0.003 0.000 0.297 216 F C 0.364 175.744 175.800 -0.700 0.000 1.138 216 F CA -1.621 55.816 58.000 -0.938 0.000 1.346 216 F CB -1.143 37.378 39.000 -0.799 0.000 0.965 216 F HN -0.287 nan 8.300 nan 0.000 0.514 217 Y N 0.229 120.420 120.300 -0.181 0.000 2.588 217 Y HA 0.476 5.028 4.550 0.003 0.000 0.247 217 Y C 0.512 175.949 175.900 -0.772 0.000 1.157 217 Y CA -0.912 56.928 58.100 -0.434 0.000 1.215 217 Y CB 0.500 38.833 38.460 -0.211 0.000 1.245 217 Y HN 0.187 nan 8.280 nan 0.000 0.534 218 S N -0.831 114.641 115.700 -0.381 0.000 2.744 218 S HA 0.113 4.585 4.470 0.003 0.000 0.310 218 S C 0.487 174.901 174.600 -0.310 0.000 0.896 218 S CA -0.016 57.993 58.200 -0.318 0.000 0.807 218 S CB -0.179 62.856 63.200 -0.276 0.000 1.007 218 S HN 0.174 nan 8.310 nan 0.000 0.483 219 S N 2.703 118.299 115.700 -0.173 0.000 2.555 219 S HA 0.019 4.491 4.470 0.003 0.000 0.230 219 S C 1.429 175.880 174.600 -0.248 0.000 0.978 219 S CA 1.132 59.249 58.200 -0.138 0.000 0.934 219 S CB -0.249 62.945 63.200 -0.009 0.000 0.766 219 S HN 0.619 nan 8.310 nan 0.000 0.533 220 S N 1.628 117.056 115.700 -0.454 0.000 2.522 220 S HA 0.321 4.793 4.470 0.003 0.000 0.227 220 S C 1.291 175.329 174.600 -0.936 0.000 0.986 220 S CA 0.485 58.307 58.200 -0.630 0.000 0.929 220 S CB -0.251 62.470 63.200 -0.797 0.000 0.769 220 S HN 0.748 nan 8.310 nan 0.000 0.529 221 A N 3.004 125.221 122.820 -1.004 0.000 2.958 221 A HA 0.317 4.639 4.320 0.003 0.000 0.247 221 A C 0.989 178.546 177.584 -0.044 0.000 1.679 221 A CA -0.428 51.137 52.037 -0.786 0.000 1.345 221 A CB -1.053 17.485 19.000 -0.770 0.000 1.013 221 A HN 0.420 nan 8.150 nan 0.000 0.641 222 T N -2.483 112.098 114.554 0.044 0.000 2.828 222 T HA 0.393 4.745 4.350 0.003 0.000 0.290 222 T C 1.243 176.132 174.700 0.314 0.000 1.019 222 T CA -0.567 61.644 62.100 0.185 0.000 1.031 222 T CB 0.572 69.505 68.868 0.108 0.000 1.001 222 T HN 0.224 nan 8.240 nan 0.000 0.531 223 L N 1.256 122.627 121.223 0.247 0.000 2.141 223 L HA -0.074 4.268 4.340 0.003 0.000 0.209 223 L C 3.152 180.048 176.870 0.044 0.000 1.094 223 L CA 1.408 56.315 54.840 0.111 0.000 0.763 223 L CB -0.772 41.323 42.059 0.059 0.000 0.908 223 L HN 0.950 nan 8.230 nan 0.000 0.437 224 S N 0.223 115.967 115.700 0.073 0.000 2.383 224 S HA -0.137 4.335 4.470 0.003 0.000 0.227 224 S C 2.179 176.829 174.600 0.084 0.000 1.026 224 S CA 0.799 59.032 58.200 0.055 0.000 0.981 224 S CB -0.418 62.816 63.200 0.056 0.000 0.818 224 S HN 0.340 nan 8.310 nan 0.000 0.472 225 A N 1.697 124.606 122.820 0.148 0.000 1.930 225 A HA 0.139 4.461 4.320 0.003 0.000 0.217 225 A C 2.208 179.937 177.584 0.241 0.000 1.175 225 A CA 1.391 53.566 52.037 0.231 0.000 0.627 225 A CB -0.815 18.384 19.000 0.331 0.000 0.815 225 A HN 0.499 nan 8.150 nan 0.000 0.443 226 L N -0.019 121.312 121.223 0.180 0.000 2.017 226 L HA -0.128 4.214 4.340 0.003 0.000 0.208 226 L C 2.299 179.161 176.870 -0.013 0.000 1.073 226 L CA 2.766 57.627 54.840 0.035 0.000 0.745 226 L CB -0.591 41.228 42.059 -0.399 0.000 0.894 226 L HN 0.356 nan 8.230 nan 0.000 0.432 227 K N -0.567 119.810 120.400 -0.038 0.000 2.009 227 K HA -0.191 4.131 4.320 0.003 0.000 0.210 227 K C 2.378 178.958 176.600 -0.034 0.000 1.049 227 K CA 2.141 58.401 56.287 -0.046 0.000 0.929 227 K CB -1.049 31.426 32.500 -0.043 0.000 0.714 227 K HN 0.386 nan 8.250 nan 0.000 0.440 228 S N -0.600 115.094 115.700 -0.011 0.000 2.368 228 S HA -0.141 4.331 4.470 0.003 0.000 0.225 228 S C 2.139 176.678 174.600 -0.102 0.000 1.030 228 S CA 1.856 60.024 58.200 -0.053 0.000 0.999 228 S CB -0.802 62.392 63.200 -0.010 0.000 0.844 228 S HN 0.517 nan 8.310 nan 0.000 0.459 229 S N 0.641 116.361 115.700 0.033 0.000 2.356 229 S HA 0.027 4.499 4.470 0.003 0.000 0.223 229 S C 1.879 176.520 174.600 0.068 0.000 1.032 229 S CA 1.374 59.648 58.200 0.124 0.000 1.005 229 S CB -0.592 62.793 63.200 0.308 0.000 0.867 229 S HN 0.589 nan 8.310 nan 0.000 0.449 230 L N 1.018 122.273 121.223 0.055 0.000 2.083 230 L HA -0.102 4.240 4.340 0.003 0.000 0.209 230 L C 2.374 179.230 176.870 -0.023 0.000 1.083 230 L CA 1.374 56.243 54.840 0.049 0.000 0.752 230 L CB -0.786 41.286 42.059 0.022 0.000 0.899 230 L HN 0.275 nan 8.230 nan 0.000 0.433 231 D N 0.134 120.481 120.400 -0.088 0.000 2.123 231 D HA -0.165 4.477 4.640 0.003 0.000 0.196 231 D C 2.006 178.173 176.300 -0.221 0.000 0.992 231 D CA 1.028 54.950 54.000 -0.130 0.000 0.833 231 D CB -0.229 40.489 40.800 -0.137 0.000 0.954 231 D HN 0.239 nan 8.370 nan 0.000 0.455 232 N N 0.022 118.477 118.700 -0.410 0.000 2.120 232 N HA -0.088 4.654 4.740 0.003 0.000 0.188 232 N C 1.946 177.176 175.510 -0.468 0.000 1.024 232 N CA 0.712 53.305 53.050 -0.762 0.000 0.852 232 N CB -0.269 37.081 38.487 -1.895 0.000 1.003 232 N HN 0.292 nan 8.380 nan 0.000 0.424 233 M N 0.415 119.968 119.600 -0.078 0.000 2.117 233 M HA -0.076 4.406 4.480 0.003 0.000 0.262 233 M C 2.213 178.628 176.300 0.190 0.000 1.065 233 M CA 1.435 56.952 55.300 0.362 0.000 1.114 233 M CB -0.212 32.656 32.600 0.447 0.000 1.361 233 M HN 0.137 nan 8.290 nan 0.000 0.408 234 A N 1.566 124.418 122.820 0.052 0.000 1.877 234 A HA -0.216 4.106 4.320 0.003 0.000 0.216 234 A C 2.086 179.647 177.584 -0.037 0.000 1.186 234 A CA 2.161 54.212 52.037 0.023 0.000 0.620 234 A CB -0.657 18.339 19.000 -0.006 0.000 0.822 234 A HN 0.595 nan 8.150 nan 0.000 0.443 235 K N -1.051 119.284 120.400 -0.110 0.000 2.148 235 K HA -0.037 4.285 4.320 0.003 0.000 0.204 235 K C 1.598 178.078 176.600 -0.200 0.000 1.050 235 K CA 1.904 58.108 56.287 -0.139 0.000 0.942 235 K CB -0.677 31.728 32.500 -0.160 0.000 0.724 235 K HN 0.274 nan 8.250 nan 0.000 0.446 236 T N -0.307 114.057 114.554 -0.316 0.000 2.809 236 T HA -0.030 4.322 4.350 0.003 0.000 0.260 236 T C 0.839 175.127 174.700 -0.687 0.000 1.039 236 T CA 0.962 62.681 62.100 -0.635 0.000 1.141 236 T CB -0.093 68.078 68.868 -1.161 0.000 0.869 236 T HN 0.392 nan 8.240 nan 0.000 0.437 237 W N 0.737 122.049 121.300 0.020 0.000 2.871 237 W HA 0.389 5.050 4.660 0.002 0.000 0.340 237 W C 0.747 177.233 176.519 -0.055 0.000 1.058 237 W CA -0.705 56.628 57.345 -0.021 0.000 1.633 237 W CB -0.776 28.656 29.460 -0.047 0.000 1.067 237 W HN 0.307 nan 8.180 nan 0.000 0.554 238 N N 1.899 120.660 118.700 0.102 0.000 2.716 238 N HA -0.201 4.541 4.740 0.003 0.000 0.250 238 N C -0.280 175.252 175.510 0.035 0.000 1.033 238 N CA 0.911 53.988 53.050 0.044 0.000 0.727 238 N CB -0.620 37.873 38.487 0.011 0.000 0.950 238 N HN -0.184 nan 8.380 nan 0.000 0.541 239 K N 0.631 121.065 120.400 0.056 0.000 2.185 239 K HA 0.319 4.641 4.320 0.003 0.000 0.240 239 K C 0.129 176.753 176.600 0.040 0.000 0.983 239 K CA -0.600 55.692 56.287 0.008 0.000 0.873 239 K CB 0.696 33.181 32.500 -0.024 0.000 1.118 239 K HN 0.284 nan 8.250 nan 0.000 0.441 240 E N 1.231 121.453 120.200 0.037 0.000 2.392 240 E HA 0.139 4.491 4.350 0.003 0.000 0.264 240 E C -0.162 176.488 176.600 0.084 0.000 1.024 240 E CA 0.168 56.607 56.400 0.066 0.000 0.903 240 E CB 0.610 30.360 29.700 0.083 0.000 0.963 240 E HN 0.291 nan 8.360 nan 0.000 0.432 241 I N 1.323 121.949 120.570 0.093 0.000 2.646 241 I HA 0.603 4.775 4.170 0.003 0.000 0.299 241 I C -0.474 175.713 176.117 0.117 0.000 1.036 241 I CA -0.663 60.698 61.300 0.102 0.000 1.074 241 I CB 1.978 40.034 38.000 0.093 0.000 1.258 241 I HN 0.501 nan 8.210 nan 0.000 0.430 242 A N 4.296 127.188 122.820 0.120 0.000 2.566 242 A HA 0.665 4.987 4.320 0.003 0.000 0.297 242 A C -1.431 176.244 177.584 0.153 0.000 1.059 242 A CA -0.472 51.661 52.037 0.159 0.000 0.691 242 A CB 1.673 20.797 19.000 0.206 0.000 1.282 242 A HN 0.339 nan 8.150 nan 0.000 0.401 243 V N 3.248 123.273 119.914 0.184 0.000 2.353 243 V HA 0.249 4.371 4.120 0.003 0.000 0.264 243 V C 1.252 177.507 176.094 0.269 0.000 1.049 243 V CA 0.491 62.899 62.300 0.180 0.000 0.896 243 V CB 1.009 32.924 31.823 0.153 0.000 1.025 243 V HN 1.223 nan 8.190 nan 0.000 0.475 244 V N 1.491 121.496 119.914 0.151 0.000 3.649 244 V HA 0.422 4.543 4.120 0.003 0.000 0.275 244 V C 0.508 176.683 176.094 0.135 0.000 1.281 244 V CA 0.516 62.892 62.300 0.125 0.000 1.143 244 V CB -0.446 31.281 31.823 -0.159 0.000 0.892 244 V HN 0.833 nan 8.190 nan 0.000 0.441 245 E N -0.345 119.928 120.200 0.122 0.000 2.311 245 E HA 0.621 4.973 4.350 0.003 0.000 0.281 245 E C -1.116 175.362 176.600 -0.204 0.000 0.905 245 E CA -0.170 56.271 56.400 0.069 0.000 0.778 245 E CB 2.400 32.121 29.700 0.034 0.000 1.240 245 E HN 0.286 nan 8.360 nan 0.000 0.410 246 T N 2.029 116.458 114.554 -0.209 0.000 2.830 246 T HA 0.454 4.806 4.350 0.003 0.000 0.322 246 T C -1.879 172.648 174.700 -0.289 0.000 1.501 246 T CA -0.541 61.353 62.100 -0.344 0.000 1.036 246 T CB 1.437 70.386 68.868 0.135 0.000 1.379 246 T HN 0.530 nan 8.240 nan 0.000 0.493 247 N N 0.688 119.355 118.700 -0.054 0.000 2.396 247 N HA 0.541 5.283 4.740 0.003 0.000 0.275 247 N C -2.153 173.558 175.510 0.335 0.000 1.218 247 N CA -0.898 52.198 53.050 0.076 0.000 0.812 247 N CB 2.136 40.940 38.487 0.529 0.000 1.592 247 N HN 0.507 nan 8.380 nan 0.000 0.480 248 W N 3.541 125.081 121.300 0.400 0.000 3.211 248 W HA 0.367 5.029 4.660 0.003 0.000 0.335 248 W C -3.172 173.561 176.519 0.357 0.000 1.113 248 W CA -1.333 56.129 57.345 0.194 0.000 1.235 248 W CB 1.963 31.508 29.460 0.142 0.000 1.365 248 W HN 0.344 nan 8.180 nan 0.000 0.476 249 P HA 0.117 nan 4.420 nan 0.000 0.278 249 P C 0.645 177.930 177.300 -0.026 0.000 1.238 249 P CA 0.081 63.053 63.100 -0.214 0.000 0.794 249 P CB 1.466 32.874 31.700 -0.486 0.000 0.955 250 I N -1.109 119.507 120.570 0.076 0.000 3.883 250 I HA 0.294 4.466 4.170 0.003 0.000 0.326 250 I C 0.383 176.548 176.117 0.080 0.000 1.283 250 I CA 0.069 61.465 61.300 0.160 0.000 1.161 250 I CB 0.274 38.365 38.000 0.150 0.000 1.012 250 I HN 0.162 nan 8.210 nan 0.000 0.421 251 S N 0.354 116.002 115.700 -0.087 0.000 2.605 251 S HA 0.439 4.911 4.470 0.003 0.000 0.279 251 S C -1.260 173.091 174.600 -0.415 0.000 1.166 251 S CA -0.502 57.599 58.200 -0.166 0.000 0.975 251 S CB 1.534 64.687 63.200 -0.079 0.000 1.111 251 S HN 0.293 nan 8.310 nan 0.000 0.465 252 c N 8.103 126.338 118.600 -0.609 0.000 3.493 252 c HA 0.510 5.082 4.570 0.003 0.000 0.228 252 c C -1.575 172.281 174.090 -0.389 0.000 1.227 252 c CA -1.138 54.782 56.329 -0.681 0.000 1.291 252 c CB -0.442 41.297 42.510 -1.286 0.000 1.820 252 c HN 0.812 nan 8.230 nan 0.000 0.547 253 P HA -0.063 nan 4.420 nan 0.000 0.214 253 P C 0.026 177.270 177.300 -0.093 0.000 1.163 253 P CA 1.534 64.567 63.100 -0.111 0.000 0.883 253 P CB 0.100 31.746 31.700 -0.090 0.000 0.788 254 N N -1.707 116.927 118.700 -0.109 0.000 2.762 254 N HA 0.201 4.943 4.740 0.003 0.000 0.252 254 N C -2.929 172.528 175.510 -0.088 0.000 1.269 254 N CA -1.623 51.379 53.050 -0.081 0.000 0.799 254 N CB 0.284 38.729 38.487 -0.070 0.000 1.173 254 N HN 0.047 nan 8.380 nan 0.000 0.516 255 P HA 0.148 nan 4.420 nan 0.000 0.272 255 P C 0.623 177.902 177.300 -0.034 0.000 1.223 255 P CA -0.293 62.804 63.100 -0.006 0.000 0.784 255 P CB 1.962 33.772 31.700 0.183 0.000 0.923 256 R N 0.989 121.441 120.500 -0.080 0.000 2.127 256 R HA 0.010 4.352 4.340 0.003 0.000 0.217 256 R C 0.032 176.071 176.300 -0.434 0.000 1.074 256 R CA 0.937 56.864 56.100 -0.288 0.000 0.991 256 R CB 0.030 30.104 30.300 -0.377 0.000 0.895 256 R HN 0.477 nan 8.270 nan 0.000 0.450 257 Y N -0.332 119.998 120.300 0.049 0.000 2.524 257 Y HA 0.346 4.898 4.550 0.003 0.000 0.344 257 Y C 0.069 176.039 175.900 0.117 0.000 1.012 257 Y CA -1.204 56.931 58.100 0.057 0.000 1.068 257 Y CB 1.982 40.459 38.460 0.028 0.000 1.249 257 Y HN -0.125 nan 8.280 nan 0.000 0.468 258 S N 1.843 117.701 115.700 0.264 0.000 2.562 258 S HA 0.241 4.713 4.470 0.003 0.000 0.281 258 S C -0.552 174.228 174.600 0.300 0.000 1.333 258 S CA -0.568 57.790 58.200 0.264 0.000 1.052 258 S CB 0.078 63.380 63.200 0.170 0.000 0.884 258 S HN 0.309 nan 8.310 nan 0.000 0.506 259 F N 2.439 122.447 119.950 0.097 0.000 2.406 259 F HA 0.342 4.871 4.527 0.004 0.000 0.327 259 F C -1.883 173.960 175.800 0.071 0.000 1.153 259 F CA -1.936 56.119 58.000 0.092 0.000 1.218 259 F CB -0.389 38.703 39.000 0.153 0.000 1.215 259 F HN 0.316 nan 8.300 nan 0.000 0.570 260 P HA 0.020 nan 4.420 nan 0.000 0.268 260 P C 0.451 177.854 177.300 0.171 0.000 1.205 260 P CA 0.267 63.426 63.100 0.099 0.000 0.771 260 P CB 0.620 32.360 31.700 0.067 0.000 0.858 261 S N 1.927 117.697 115.700 0.116 0.000 2.387 261 S HA -0.240 4.232 4.470 0.003 0.000 0.230 261 S C 1.151 175.821 174.600 0.117 0.000 1.035 261 S CA 1.834 60.100 58.200 0.109 0.000 1.014 261 S CB -1.133 62.112 63.200 0.076 0.000 0.836 261 S HN 0.579 nan 8.310 nan 0.000 0.466 262 D N 1.469 121.942 120.400 0.123 0.000 2.324 262 D HA 0.059 4.701 4.640 0.003 0.000 0.235 262 D C 1.207 177.594 176.300 0.146 0.000 1.095 262 D CA 0.534 54.602 54.000 0.114 0.000 0.871 262 D CB -0.020 40.838 40.800 0.097 0.000 0.906 262 D HN 0.617 nan 8.370 nan 0.000 0.522 263 V N -4.651 115.390 119.914 0.211 0.000 3.382 263 V HA 0.277 4.399 4.120 0.003 0.000 0.296 263 V C 1.560 177.825 176.094 0.284 0.000 1.529 263 V CA -0.530 61.927 62.300 0.262 0.000 1.048 263 V CB -0.217 31.878 31.823 0.454 0.000 0.878 263 V HN -0.130 nan 8.190 nan 0.000 0.442 264 K N 2.936 123.461 120.400 0.208 0.000 2.147 264 K HA -0.100 4.222 4.320 0.003 0.000 0.205 264 K C 1.888 178.505 176.600 0.028 0.000 1.049 264 K CA 1.848 58.212 56.287 0.127 0.000 0.936 264 K CB -0.237 32.319 32.500 0.094 0.000 0.722 264 K HN 0.798 nan 8.250 nan 0.000 0.446 265 N N 1.167 119.885 118.700 0.029 0.000 2.494 265 N HA -0.082 4.660 4.740 0.003 0.000 0.182 265 N C 0.482 175.971 175.510 -0.035 0.000 1.076 265 N CA 0.385 53.427 53.050 -0.014 0.000 0.908 265 N CB -0.087 38.397 38.487 -0.005 0.000 0.967 265 N HN 0.133 nan 8.380 nan 0.000 0.449 266 I N 3.485 124.047 120.570 -0.014 0.000 2.452 266 I HA 0.142 4.314 4.170 0.003 0.000 0.287 266 I C -1.870 174.260 176.117 0.021 0.000 1.079 266 I CA -1.711 59.562 61.300 -0.044 0.000 1.387 266 I CB 0.792 38.630 38.000 -0.269 0.000 1.404 266 I HN -0.069 nan 8.210 nan 0.000 0.522 267 P HA 0.099 nan 4.420 nan 0.000 0.274 267 P C -0.898 176.511 177.300 0.181 0.000 1.231 267 P CA -0.252 62.815 63.100 -0.056 0.000 0.790 267 P CB 0.566 32.266 31.700 0.000 0.000 0.951 268 F N 1.490 121.563 119.950 0.204 0.000 2.462 268 F HA 0.328 4.857 4.527 0.003 0.000 0.354 268 F C 1.217 177.104 175.800 0.144 0.000 1.192 268 F CA 0.274 58.362 58.000 0.148 0.000 1.173 268 F CB -0.663 38.301 39.000 -0.059 0.000 1.402 268 F HN 0.332 nan 8.300 nan 0.000 0.595 269 S N 2.144 118.078 115.700 0.389 0.000 2.643 269 S HA 0.460 4.932 4.470 0.003 0.000 0.266 269 S C -2.725 172.023 174.600 0.246 0.000 1.130 269 S CA -1.247 57.099 58.200 0.243 0.000 0.817 269 S CB 1.986 65.283 63.200 0.162 0.000 1.107 269 S HN 0.016 nan 8.310 nan 0.000 0.471 270 P HA -0.032 nan 4.420 nan 0.000 0.215 270 P C 0.974 178.337 177.300 0.105 0.000 1.153 270 P CA 1.503 64.678 63.100 0.125 0.000 0.853 270 P CB -0.025 31.715 31.700 0.066 0.000 0.788 271 E N -0.606 119.643 120.200 0.083 0.000 2.085 271 E HA -0.117 4.235 4.350 0.003 0.000 0.194 271 E C 2.278 178.907 176.600 0.048 0.000 0.994 271 E CA 1.650 58.078 56.400 0.046 0.000 0.801 271 E CB -1.528 28.192 29.700 0.033 0.000 0.743 271 E HN 0.224 nan 8.360 nan 0.000 0.453 272 G N 0.451 109.318 108.800 0.113 0.000 2.422 272 G HA2 -0.306 3.656 3.960 0.003 0.000 0.218 272 G HA3 -0.306 3.656 3.960 0.003 0.000 0.218 272 G C 1.397 176.273 174.900 -0.040 0.000 1.146 272 G CA 0.628 45.775 45.100 0.079 0.000 0.769 272 G HN 0.231 nan 8.290 nan 0.000 0.547 273 Q N -0.205 119.735 119.800 0.232 0.000 2.084 273 Q HA -0.084 4.257 4.340 0.003 0.000 0.202 273 Q C 2.840 178.906 176.000 0.110 0.000 0.978 273 Q CA 1.636 57.619 55.803 0.299 0.000 0.844 273 Q CB -0.360 28.584 28.738 0.345 0.000 0.898 273 Q HN 0.401 nan 8.270 nan 0.000 0.426 274 T N 0.596 115.167 114.554 0.028 0.000 2.684 274 T HA -0.158 4.193 4.350 0.003 0.000 0.267 274 T C 1.968 176.627 174.700 -0.069 0.000 1.036 274 T CA 1.824 63.896 62.100 -0.046 0.000 1.148 274 T CB -0.429 68.410 68.868 -0.048 0.000 0.863 274 T HN 0.339 nan 8.240 nan 0.000 0.436 275 T N 1.663 116.171 114.554 -0.077 0.000 2.708 275 T HA -0.049 4.303 4.350 0.003 0.000 0.266 275 T C 1.562 176.183 174.700 -0.132 0.000 1.037 275 T CA 1.137 63.171 62.100 -0.109 0.000 1.146 275 T CB -0.537 68.258 68.868 -0.122 0.000 0.865 275 T HN 0.350 nan 8.240 nan 0.000 0.435 276 F N 1.563 121.303 119.950 -0.350 0.000 2.102 276 F HA -0.027 4.501 4.527 0.003 0.000 0.298 276 F C 2.010 177.759 175.800 -0.084 0.000 1.105 276 F CA 1.023 58.821 58.000 -0.337 0.000 1.239 276 F CB -0.451 38.166 39.000 -0.639 0.000 0.991 276 F HN 0.078 nan 8.300 nan 0.000 0.474 277 I N -0.446 120.142 120.570 0.030 0.000 2.226 277 I HA -0.326 3.846 4.170 0.003 0.000 0.245 277 I C 2.214 178.237 176.117 -0.157 0.000 1.100 277 I CA 1.792 63.080 61.300 -0.019 0.000 1.374 277 I CB -0.908 37.108 38.000 0.027 0.000 1.057 277 I HN 0.151 nan 8.210 nan 0.000 0.413 278 T N 0.624 115.083 114.554 -0.158 0.000 2.746 278 T HA -0.128 4.224 4.350 0.003 0.000 0.267 278 T C 1.699 176.302 174.700 -0.162 0.000 1.039 278 T CA 1.401 63.410 62.100 -0.152 0.000 1.142 278 T CB -0.297 68.495 68.868 -0.127 0.000 0.866 278 T HN 0.280 nan 8.240 nan 0.000 0.444 279 N N 0.860 119.438 118.700 -0.203 0.000 2.142 279 N HA -0.035 4.707 4.740 0.003 0.000 0.186 279 N C 1.933 177.293 175.510 -0.249 0.000 1.023 279 N CA 0.631 53.556 53.050 -0.208 0.000 0.852 279 N CB -0.745 37.614 38.487 -0.214 0.000 0.998 279 N HN 0.196 nan 8.380 nan 0.000 0.424 280 V N 1.353 121.049 119.914 -0.364 0.000 2.427 280 V HA -0.156 3.966 4.120 0.003 0.000 0.248 280 V C 2.347 178.329 176.094 -0.187 0.000 1.051 280 V CA 1.669 63.770 62.300 -0.332 0.000 1.048 280 V CB -0.971 30.627 31.823 -0.375 0.000 0.666 280 V HN 0.286 nan 8.190 nan 0.000 0.456 281 A N 0.500 123.237 122.820 -0.139 0.000 1.883 281 A HA -0.234 4.088 4.320 0.003 0.000 0.217 281 A C 2.040 179.577 177.584 -0.078 0.000 1.186 281 A CA 2.071 54.062 52.037 -0.077 0.000 0.624 281 A CB -0.638 18.320 19.000 -0.070 0.000 0.822 281 A HN 0.583 nan 8.150 nan 0.000 0.444 282 N N -0.232 118.409 118.700 -0.098 0.000 2.396 282 N HA 0.001 4.743 4.740 0.003 0.000 0.180 282 N C 1.559 177.018 175.510 -0.084 0.000 1.028 282 N CA 0.894 53.895 53.050 -0.082 0.000 0.893 282 N CB -0.273 38.164 38.487 -0.082 0.000 0.967 282 N HN 0.576 nan 8.380 nan 0.000 0.440 283 I N 0.125 120.629 120.570 -0.110 0.000 2.286 283 I HA -0.175 3.997 4.170 0.003 0.000 0.245 283 I C 1.981 178.045 176.117 -0.088 0.000 1.104 283 I CA 0.604 61.837 61.300 -0.112 0.000 1.397 283 I CB -0.048 37.852 38.000 -0.167 0.000 1.072 283 I HN -0.118 nan 8.210 nan 0.000 0.417 284 V N 0.159 120.024 119.914 -0.082 0.000 2.295 284 V HA -0.281 3.841 4.120 0.003 0.000 0.246 284 V C 2.451 178.530 176.094 -0.025 0.000 1.049 284 V CA 2.146 64.421 62.300 -0.041 0.000 1.024 284 V CB -0.565 31.252 31.823 -0.010 0.000 0.648 284 V HN 0.367 nan 8.190 nan 0.000 0.447 285 S N 0.533 116.215 115.700 -0.031 0.000 2.442 285 S HA -0.139 4.333 4.470 0.003 0.000 0.236 285 S C 2.025 176.607 174.600 -0.031 0.000 1.007 285 S CA 1.422 59.605 58.200 -0.027 0.000 0.965 285 S CB -0.290 62.889 63.200 -0.034 0.000 0.773 285 S HN 0.819 nan 8.310 nan 0.000 0.504 286 S N 0.387 116.063 115.700 -0.040 0.000 2.603 286 S HA 0.149 4.621 4.470 0.003 0.000 0.220 286 S C 0.443 175.021 174.600 -0.037 0.000 0.967 286 S CA -0.329 57.847 58.200 -0.040 0.000 0.920 286 S CB -0.157 63.015 63.200 -0.047 0.000 0.773 286 S HN 0.122 nan 8.310 nan 0.000 0.529 287 V N 2.210 122.105 119.914 -0.031 0.000 2.539 287 V HA 0.432 4.554 4.120 0.003 0.000 0.292 287 V C 0.599 176.683 176.094 -0.016 0.000 1.045 287 V CA -0.791 61.493 62.300 -0.027 0.000 0.945 287 V CB 1.482 33.294 31.823 -0.019 0.000 0.993 287 V HN 0.425 nan 8.190 nan 0.000 0.464 288 S N 4.967 120.655 115.700 -0.020 0.000 2.555 288 S HA 0.103 4.575 4.470 0.003 0.000 0.293 288 S C 1.041 175.643 174.600 0.002 0.000 1.248 288 S CA 0.197 58.389 58.200 -0.014 0.000 1.096 288 S CB -0.679 62.508 63.200 -0.022 0.000 0.881 288 S HN 0.801 nan 8.310 nan 0.000 0.498 289 R N 1.616 122.119 120.500 0.005 0.000 3.776 289 R HA -0.143 4.199 4.340 0.003 0.000 0.312 289 R C 0.558 176.881 176.300 0.038 0.000 1.181 289 R CA 0.666 56.778 56.100 0.020 0.000 0.836 289 R CB -2.400 27.914 30.300 0.024 0.000 1.324 289 R HN 0.720 nan 8.270 nan 0.000 0.501 290 G N 0.664 109.482 108.800 0.029 0.000 2.372 290 G HA2 0.394 4.356 3.960 0.003 0.000 0.286 290 G HA3 0.394 4.356 3.960 0.003 0.000 0.286 290 G C 0.949 175.881 174.900 0.055 0.000 1.153 290 G CA 0.054 45.180 45.100 0.043 0.000 0.985 290 G HN 0.228 nan 8.290 nan 0.000 0.429 291 V N 0.495 120.472 119.914 0.105 0.000 3.502 291 V HA 0.678 4.800 4.120 0.003 0.000 0.288 291 V C 0.769 176.991 176.094 0.214 0.000 1.461 291 V CA 0.456 62.831 62.300 0.124 0.000 1.029 291 V CB 0.125 32.038 31.823 0.150 0.000 0.843 291 V HN 0.856 nan 8.190 nan 0.000 0.438 292 G N 0.313 109.263 108.800 0.249 0.000 2.704 292 G HA2 0.664 4.626 3.960 0.003 0.000 0.293 292 G HA3 0.664 4.626 3.960 0.003 0.000 0.293 292 G C -2.375 172.665 174.900 0.234 0.000 1.421 292 G CA -0.678 44.600 45.100 0.296 0.000 0.870 292 G HN 0.409 nan 8.290 nan 0.000 0.492 293 L N -0.064 121.240 121.223 0.136 0.000 2.493 293 L HA 0.871 5.213 4.340 0.003 0.000 0.265 293 L C -2.045 174.878 176.870 0.089 0.000 0.954 293 L CA -1.203 53.753 54.840 0.193 0.000 0.844 293 L CB 1.595 43.744 42.059 0.149 0.000 1.302 293 L HN 0.402 nan 8.230 nan 0.000 0.405 294 F N 4.577 124.697 119.950 0.284 0.000 2.536 294 F HA 0.413 4.942 4.527 0.003 0.000 0.322 294 F C -0.757 175.268 175.800 0.374 0.000 1.144 294 F CA -0.504 57.682 58.000 0.310 0.000 0.924 294 F CB 1.646 40.789 39.000 0.239 0.000 1.181 294 F HN 0.411 nan 8.300 nan 0.000 0.438 295 Y N 2.420 123.025 120.300 0.509 0.000 2.319 295 Y HA 0.234 4.786 4.550 0.004 0.000 0.328 295 Y C -0.717 175.501 175.900 0.530 0.000 1.133 295 Y CA -0.873 57.542 58.100 0.525 0.000 1.265 295 Y CB 0.749 39.562 38.460 0.589 0.000 1.218 295 Y HN 0.671 nan 8.280 nan 0.000 0.508 296 W N 7.491 128.842 121.300 0.086 0.000 2.332 296 W HA 0.288 4.950 4.660 0.004 0.000 0.306 296 W C -0.323 176.441 176.519 0.408 0.000 1.149 296 W CA -0.688 56.819 57.345 0.270 0.000 1.271 296 W CB 0.218 29.858 29.460 0.301 0.000 1.243 296 W HN 0.662 nan 8.180 nan 0.000 0.459 297 E N 5.285 125.390 120.200 -0.158 0.000 2.210 297 E HA -0.235 4.117 4.350 0.003 0.000 0.201 297 E C -1.592 175.151 176.600 0.239 0.000 1.339 297 E CA 0.813 57.122 56.400 -0.153 0.000 0.699 297 E CB -0.887 28.472 29.700 -0.568 0.000 1.126 297 E HN 0.497 nan 8.360 nan 0.000 0.355 298 P HA -0.109 nan 4.420 nan 0.000 0.222 298 P C 0.826 178.338 177.300 0.352 0.000 1.147 298 P CA 1.559 64.939 63.100 0.467 0.000 0.790 298 P CB 0.309 32.264 31.700 0.424 0.000 0.780 299 A N -2.225 120.641 122.820 0.077 0.000 2.430 299 A HA 0.112 4.434 4.320 0.003 0.000 0.243 299 A C 0.653 178.308 177.584 0.118 0.000 1.254 299 A CA -0.516 51.396 52.037 -0.209 0.000 0.914 299 A CB -0.975 17.493 19.000 -0.887 0.000 0.998 299 A HN 0.110 nan 8.150 nan 0.000 0.515 300 W N 2.643 123.939 121.300 -0.006 0.000 1.438 300 W HA 0.215 4.877 4.660 0.003 0.000 0.455 300 W C 1.155 177.694 176.519 0.033 0.000 0.656 300 W CA -1.223 56.131 57.345 0.015 0.000 2.049 300 W CB -0.627 28.810 29.460 -0.039 0.000 1.683 300 W HN 0.536 nan 8.180 nan 0.000 0.228 301 I N -1.212 119.505 120.570 0.245 0.000 2.567 301 I HA -0.216 3.956 4.170 0.003 0.000 0.257 301 I C 1.124 177.207 176.117 -0.056 0.000 1.184 301 I CA 1.476 62.806 61.300 0.050 0.000 1.451 301 I CB -0.524 37.449 38.000 -0.046 0.000 1.089 301 I HN 0.102 nan 8.210 nan 0.000 0.441 302 H N 0.679 119.837 119.070 0.148 0.000 2.539 302 H HA 0.148 4.706 4.556 0.003 0.000 0.267 302 H C 0.338 175.585 175.328 -0.135 0.000 0.982 302 H CA 0.194 56.271 56.048 0.049 0.000 1.146 302 H CB 0.112 29.954 29.762 0.134 0.000 1.382 302 H HN 0.372 nan 8.280 nan 0.000 0.577 303 N N -0.087 118.457 118.700 -0.259 0.000 2.628 303 N HA 0.165 4.907 4.740 0.003 0.000 0.299 303 N C 0.838 176.134 175.510 -0.358 0.000 1.834 303 N CA 0.329 53.043 53.050 -0.560 0.000 0.871 303 N CB 0.000 37.566 38.487 -1.536 0.000 1.377 303 N HN 0.164 nan 8.380 nan 0.000 0.493 304 A N 0.993 123.721 122.820 -0.153 0.000 1.927 304 A HA -0.267 4.054 4.320 0.003 0.000 0.220 304 A C 1.923 179.466 177.584 -0.068 0.000 1.185 304 A CA 2.003 54.005 52.037 -0.058 0.000 0.639 304 A CB -0.632 18.350 19.000 -0.030 0.000 0.820 304 A HN 0.719 nan 8.150 nan 0.000 0.451 305 N N 0.156 118.777 118.700 -0.133 0.000 2.550 305 N HA -0.032 4.710 4.740 0.003 0.000 0.186 305 N C 0.436 175.853 175.510 -0.155 0.000 1.110 305 N CA 0.976 53.924 53.050 -0.170 0.000 0.912 305 N CB -0.653 37.711 38.487 -0.206 0.000 0.968 305 N HN 0.562 nan 8.380 nan 0.000 0.448 306 L N -0.050 121.101 121.223 -0.120 0.000 3.739 306 L HA -0.255 4.087 4.340 0.003 0.000 0.442 306 L C 1.119 178.003 176.870 0.023 0.000 1.241 306 L CA 0.451 55.303 54.840 0.020 0.000 0.819 306 L CB -2.072 40.170 42.059 0.305 0.000 1.679 306 L HN 0.511 nan 8.230 nan 0.000 0.889 307 G N -0.879 107.836 108.800 -0.142 0.000 2.168 307 G HA2 -0.355 3.607 3.960 0.003 0.000 0.263 307 G HA3 -0.355 3.607 3.960 0.003 0.000 0.263 307 G C 0.415 175.227 174.900 -0.146 0.000 0.977 307 G CA 0.854 45.858 45.100 -0.160 0.000 0.659 307 G HN 1.026 nan 8.290 nan 0.000 0.533 308 S N -1.003 114.539 115.700 -0.263 0.000 2.758 308 S HA 0.741 5.212 4.470 0.003 0.000 0.292 308 S C 1.561 175.919 174.600 -0.404 0.000 1.131 308 S CA 0.729 58.656 58.200 -0.455 0.000 0.997 308 S CB 1.659 64.068 63.200 -1.319 0.000 1.111 308 S HN 1.342 nan 8.310 nan 0.000 0.552 309 S N -1.031 114.420 115.700 -0.415 0.000 2.527 309 S HA 0.097 4.569 4.470 0.003 0.000 0.222 309 S C 0.698 175.105 174.600 -0.322 0.000 0.985 309 S CA -0.305 57.732 58.200 -0.272 0.000 0.921 309 S CB -1.047 62.056 63.200 -0.161 0.000 0.772 309 S HN 0.644 nan 8.310 nan 0.000 0.529 310 c N 1.997 120.299 118.600 -0.496 0.000 2.539 310 c HA 0.750 5.322 4.570 0.003 0.000 0.392 310 c C 2.141 176.027 174.090 -0.341 0.000 1.269 310 c CA -0.094 55.972 56.329 -0.439 0.000 2.250 310 c CB 0.514 42.700 42.510 -0.541 0.000 2.584 310 c HN 0.639 nan 8.230 nan 0.000 0.589 311 A N 1.404 124.061 122.820 -0.271 0.000 1.898 311 A HA -0.016 4.306 4.320 0.003 0.000 0.216 311 A C 0.678 178.174 177.584 -0.146 0.000 1.181 311 A CA 1.792 53.716 52.037 -0.188 0.000 0.620 311 A CB -0.085 18.825 19.000 -0.150 0.000 0.819 311 A HN 0.867 nan 8.150 nan 0.000 0.442 312 D N -1.719 118.598 120.400 -0.138 0.000 2.763 312 D HA 0.276 4.918 4.640 0.003 0.000 0.235 312 D C -0.989 175.315 176.300 0.007 0.000 1.334 312 D CA -0.491 53.480 54.000 -0.048 0.000 0.950 312 D CB 0.722 41.516 40.800 -0.011 0.000 1.433 312 D HN 0.033 nan 8.370 nan 0.000 0.580 313 N N 1.518 120.275 118.700 0.096 0.000 2.177 313 N HA 0.044 4.786 4.740 0.003 0.000 0.218 313 N C 0.340 176.095 175.510 0.408 0.000 1.182 313 N CA 0.029 53.235 53.050 0.260 0.000 0.882 313 N CB 1.047 39.721 38.487 0.312 0.000 1.052 313 N HN 0.549 nan 8.380 nan 0.000 0.519 314 T N -1.661 113.074 114.554 0.302 0.000 2.788 314 T HA 0.337 4.689 4.350 0.003 0.000 0.287 314 T C 1.047 175.932 174.700 0.310 0.000 1.007 314 T CA -0.250 62.061 62.100 0.351 0.000 1.005 314 T CB 1.117 70.161 68.868 0.293 0.000 1.012 314 T HN -0.069 nan 8.240 nan 0.000 0.530 315 M N 0.478 120.285 119.600 0.345 0.000 2.589 315 M HA 0.388 4.870 4.480 0.003 0.000 0.344 315 M C -1.264 175.112 176.300 0.126 0.000 1.168 315 M CA -0.166 55.246 55.300 0.185 0.000 0.956 315 M CB 0.180 32.816 32.600 0.060 0.000 1.370 315 M HN 0.454 nan 8.290 nan 0.000 0.518 316 F N -0.391 119.632 119.950 0.121 0.000 2.588 316 F HA 0.451 4.980 4.527 0.003 0.000 0.314 316 F C 0.728 176.589 175.800 0.102 0.000 1.069 316 F CA -1.267 56.810 58.000 0.129 0.000 0.931 316 F CB 1.549 40.667 39.000 0.197 0.000 1.260 316 F HN -0.046 nan 8.300 nan 0.000 0.465 317 S N 1.013 116.855 115.700 0.237 0.000 2.608 317 S HA 0.111 4.583 4.470 0.003 0.000 0.261 317 S C 0.705 175.384 174.600 0.131 0.000 1.314 317 S CA -0.584 57.702 58.200 0.143 0.000 0.992 317 S CB 0.862 64.118 63.200 0.094 0.000 0.935 317 S HN 0.639 nan 8.310 nan 0.000 0.564 318 Q N 0.617 120.457 119.800 0.068 0.000 2.439 318 Q HA -0.048 4.294 4.340 0.003 0.000 0.211 318 Q C 1.935 177.929 176.000 -0.009 0.000 0.978 318 Q CA 1.393 57.206 55.803 0.017 0.000 0.897 318 Q CB -0.463 28.281 28.738 0.009 0.000 0.956 318 Q HN 0.926 nan 8.270 nan 0.000 0.483 319 S N -2.321 113.393 115.700 0.024 0.000 2.556 319 S HA 0.336 4.808 4.470 0.003 0.000 0.216 319 S C 1.226 175.830 174.600 0.006 0.000 0.970 319 S CA 0.348 58.551 58.200 0.006 0.000 0.912 319 S CB 0.781 63.994 63.200 0.022 0.000 0.790 319 S HN 0.356 nan 8.310 nan 0.000 0.504 320 G N 0.886 109.728 108.800 0.070 0.000 2.134 320 G HA2 -0.241 3.721 3.960 0.003 0.000 0.209 320 G HA3 -0.241 3.721 3.960 0.003 0.000 0.209 320 G C -0.270 174.880 174.900 0.416 0.000 0.993 320 G CA 0.014 45.198 45.100 0.140 0.000 0.669 320 G HN 0.693 nan 8.290 nan 0.000 0.519 321 Q N 0.475 120.467 119.800 0.319 0.000 2.257 321 Q HA 0.707 5.049 4.340 0.003 0.000 0.255 321 Q C 0.659 176.707 176.000 0.081 0.000 0.920 321 Q CA -0.062 55.885 55.803 0.240 0.000 0.927 321 Q CB 1.069 29.870 28.738 0.106 0.000 1.229 321 Q HN 0.984 nan 8.270 nan 0.000 0.433 322 A N 4.059 126.754 122.820 -0.209 0.000 2.546 322 A HA 0.171 4.493 4.320 0.003 0.000 0.243 322 A C -0.536 176.798 177.584 -0.417 0.000 1.063 322 A CA -0.223 51.261 52.037 -0.922 0.000 0.757 322 A CB 0.055 18.625 19.000 -0.717 0.000 0.991 322 A HN 0.672 nan 8.150 nan 0.000 0.503 323 L N 2.330 123.317 121.223 -0.394 0.000 2.468 323 L HA 0.215 4.557 4.340 0.003 0.000 0.254 323 L C 2.058 178.846 176.870 -0.138 0.000 1.171 323 L CA 1.320 56.061 54.840 -0.164 0.000 0.809 323 L CB 0.789 42.798 42.059 -0.082 0.000 1.155 323 L HN 0.927 nan 8.230 nan 0.000 0.473 324 S N -1.198 114.460 115.700 -0.070 0.000 2.442 324 S HA -0.169 4.303 4.470 0.003 0.000 0.236 324 S C 1.688 176.256 174.600 -0.053 0.000 1.007 324 S CA 1.013 59.181 58.200 -0.052 0.000 0.965 324 S CB -0.662 62.522 63.200 -0.027 0.000 0.773 324 S HN 0.737 nan 8.310 nan 0.000 0.504 325 S N 1.678 117.347 115.700 -0.051 0.000 2.474 325 S HA 0.140 4.612 4.470 0.003 0.000 0.235 325 S C 1.709 176.260 174.600 -0.081 0.000 0.997 325 S CA 0.451 58.618 58.200 -0.054 0.000 0.949 325 S CB -0.740 62.449 63.200 -0.019 0.000 0.766 325 S HN 0.495 nan 8.310 nan 0.000 0.517 326 L N 2.388 123.569 121.223 -0.071 0.000 2.131 326 L HA -0.086 4.256 4.340 0.003 0.000 0.210 326 L C 2.622 179.544 176.870 0.087 0.000 1.092 326 L CA 1.684 56.535 54.840 0.019 0.000 0.759 326 L CB -0.734 41.279 42.059 -0.078 0.000 0.903 326 L HN 0.637 nan 8.230 nan 0.000 0.435 327 S N -1.689 114.012 115.700 0.003 0.000 2.603 327 S HA -0.115 4.357 4.470 0.003 0.000 0.229 327 S C 1.805 176.387 174.600 -0.031 0.000 0.972 327 S CA 0.753 58.960 58.200 0.012 0.000 0.935 327 S CB -0.386 62.806 63.200 -0.014 0.000 0.769 327 S HN 0.294 nan 8.310 nan 0.000 0.536 328 V N 0.868 120.702 119.914 -0.134 0.000 2.568 328 V HA -0.094 4.028 4.120 0.003 0.000 0.253 328 V C 1.623 177.547 176.094 -0.282 0.000 1.072 328 V CA 1.630 63.780 62.300 -0.250 0.000 1.084 328 V CB -0.953 30.638 31.823 -0.388 0.000 0.676 328 V HN 0.589 nan 8.190 nan 0.000 0.469 329 F N 0.128 120.061 119.950 -0.029 0.000 2.641 329 F HA -0.030 4.499 4.527 0.003 0.000 0.298 329 F C 2.348 178.124 175.800 -0.041 0.000 1.146 329 F CA 1.124 59.103 58.000 -0.035 0.000 1.464 329 F CB -0.392 38.586 39.000 -0.038 0.000 1.101 329 F HN 0.278 nan 8.300 nan 0.000 0.585 330 Q N -0.404 119.441 119.800 0.076 0.000 2.424 330 Q HA 0.084 4.426 4.340 0.003 0.000 0.204 330 Q C 1.166 177.166 176.000 -0.001 0.000 0.933 330 Q CA 0.403 56.227 55.803 0.035 0.000 0.929 330 Q CB 0.189 28.939 28.738 0.019 0.000 1.037 330 Q HN 0.396 nan 8.270 nan 0.000 0.511 331 R N 0.370 120.855 120.500 -0.026 0.000 2.596 331 R HA 0.296 4.638 4.340 0.003 0.000 0.369 331 R C 0.290 176.560 176.300 -0.050 0.000 1.042 331 R CA -0.033 56.042 56.100 -0.042 0.000 1.120 331 R CB 0.564 30.831 30.300 -0.055 0.000 1.353 331 R HN 0.170 nan 8.270 nan 0.000 0.564 332 I N 0.000 120.546 120.570 -0.040 0.000 2.984 332 I HA 0.000 4.172 4.170 0.003 0.000 0.288 332 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 332 I CB 0.000 37.965 38.000 -0.057 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494