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 1fpe_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.038 0.000 1.280 9 N CA 0.000 53.068 53.050 0.029 0.000 0.885 9 N CB 0.000 38.505 38.487 0.030 0.000 1.341 10 I N 1.568 122.163 120.570 0.041 0.000 2.696 10 I HA 0.115 nan 4.170 nan 0.000 0.284 10 I C -1.225 174.938 176.117 0.076 0.000 1.129 10 I CA -0.347 60.984 61.300 0.052 0.000 1.410 10 I CB 1.036 39.064 38.000 0.047 0.000 1.399 10 I HN -0.051 8.181 8.210 0.036 0.000 0.579 11 V N 6.397 126.370 119.914 0.099 0.000 2.407 11 V HA 0.304 nan 4.120 nan 0.000 0.291 11 V C -0.879 175.330 176.094 0.192 0.000 1.018 11 V CA -0.793 61.599 62.300 0.152 0.000 0.842 11 V CB 0.960 32.895 31.823 0.187 0.000 0.996 11 V HN 0.481 8.722 8.190 0.085 0.000 0.426 12 T N 3.367 118.030 114.554 0.181 0.000 2.934 12 T HA 0.564 nan 4.350 nan 0.000 0.283 12 T C 0.485 175.292 174.700 0.179 0.000 1.005 12 T CA -1.231 60.977 62.100 0.180 0.000 1.041 12 T CB 2.256 71.192 68.868 0.113 0.000 1.042 12 T HN 0.000 8.333 8.240 0.155 0.000 0.505 13 L N 1.378 122.635 121.223 0.057 0.000 2.079 13 L HA -0.237 nan 4.340 nan 0.000 0.210 13 L C 1.134 177.958 176.870 -0.076 0.000 1.081 13 L CA 3.658 58.320 54.840 -0.297 0.000 0.752 13 L CB -0.155 41.532 42.059 -0.620 0.000 0.896 13 L HN 0.460 8.771 8.230 0.135 0.000 0.433 14 T N 0.499 115.054 114.554 0.002 0.000 2.746 14 T HA -0.385 nan 4.350 nan 0.000 0.267 14 T C 2.092 176.822 174.700 0.051 0.000 1.039 14 T CA 4.898 67.007 62.100 0.015 0.000 1.142 14 T CB -0.683 68.198 68.868 0.021 0.000 0.866 14 T HN 0.055 8.299 8.240 0.032 0.015 0.444 15 R N 1.983 122.537 120.500 0.090 0.000 2.062 15 R HA -0.286 nan 4.340 nan 0.000 0.231 15 R C 1.559 177.939 176.300 0.132 0.000 1.136 15 R CA 3.200 59.358 56.100 0.097 0.000 0.948 15 R CB -0.157 30.208 30.300 0.108 0.000 0.845 15 R HN -0.547 7.782 8.270 0.099 0.000 0.430 16 F N 0.193 120.169 119.950 0.043 0.000 2.091 16 F HA -0.423 nan 4.527 nan 0.000 0.299 16 F C 1.697 177.509 175.800 0.020 0.000 1.103 16 F CA 3.911 61.952 58.000 0.069 0.000 1.228 16 F CB 0.008 39.118 39.000 0.184 0.000 0.984 16 F HN -0.201 8.296 8.300 0.328 0.000 0.477 17 V N -0.513 119.538 119.914 0.227 0.000 2.287 17 V HA -0.559 nan 4.120 nan 0.000 0.248 17 V C 1.771 177.841 176.094 -0.040 0.000 1.053 17 V CA 4.790 67.132 62.300 0.070 0.000 1.027 17 V CB -0.775 31.061 31.823 0.021 0.000 0.646 17 V HN 0.229 8.574 8.190 0.258 0.000 0.447 18 M N -0.579 119.009 119.600 -0.020 0.000 2.132 18 M HA -0.411 nan 4.480 nan 0.000 0.263 18 M C 1.648 177.913 176.300 -0.058 0.000 1.065 18 M CA 2.963 58.243 55.300 -0.033 0.000 1.122 18 M CB -0.340 32.253 32.600 -0.012 0.000 1.365 18 M HN -0.457 7.841 8.290 0.014 0.000 0.411 19 E N -0.417 119.737 120.200 -0.077 0.000 2.031 19 E HA -0.481 nan 4.350 nan 0.000 0.193 19 E C 2.190 178.698 176.600 -0.153 0.000 0.994 19 E CA 3.524 59.862 56.400 -0.103 0.000 0.800 19 E CB -0.166 29.470 29.700 -0.107 0.000 0.752 19 E HN 0.200 8.527 8.360 -0.054 0.000 0.447 20 Q N -2.107 117.536 119.800 -0.263 0.000 2.112 20 Q HA -0.307 nan 4.340 nan 0.000 0.206 20 Q C 3.097 179.020 176.000 -0.128 0.000 0.987 20 Q CA 2.616 58.268 55.803 -0.252 0.000 0.858 20 Q CB -0.432 28.090 28.738 -0.361 0.000 0.905 20 Q HN 0.177 8.239 8.270 -0.346 0.000 0.420 21 G N -2.963 105.778 108.800 -0.098 0.000 2.443 21 G HA2 -0.301 nan 3.960 nan 0.000 0.219 21 G HA3 -0.301 nan 3.960 nan 0.000 0.219 21 G C 0.737 175.612 174.900 -0.040 0.000 1.131 21 G CA 1.516 46.584 45.100 -0.054 0.000 0.775 21 G HN 0.414 8.563 8.290 -0.111 0.075 0.547 22 R N 1.155 121.626 120.500 -0.049 0.000 2.057 22 R HA -0.222 nan 4.340 nan 0.000 0.229 22 R C 2.910 179.190 176.300 -0.033 0.000 1.136 22 R CA 3.267 59.346 56.100 -0.034 0.000 0.952 22 R CB -0.175 30.105 30.300 -0.033 0.000 0.848 22 R HN -0.264 7.827 8.270 -0.065 0.140 0.430 23 K N 0.027 120.399 120.400 -0.047 0.000 2.160 23 K HA -0.312 nan 4.320 nan 0.000 0.206 23 K C 1.818 178.402 176.600 -0.026 0.000 1.047 23 K CA 2.926 59.189 56.287 -0.040 0.000 0.930 23 K CB -0.323 32.144 32.500 -0.056 0.000 0.720 23 K HN 0.203 8.414 8.250 -0.066 0.000 0.450 24 A N -3.860 118.944 122.820 -0.026 0.000 2.208 24 A HA -0.021 nan 4.320 nan 0.000 0.209 24 A C -0.454 177.131 177.584 0.002 0.000 1.161 24 A CA -0.278 51.755 52.037 -0.008 0.000 0.782 24 A CB -0.123 18.874 19.000 -0.004 0.000 0.816 24 A HN -0.613 7.385 8.150 -0.037 0.129 0.477 25 R N -3.819 116.679 120.500 -0.003 0.000 3.264 25 R HA -0.337 nan 4.340 nan 0.000 0.251 25 R C -0.079 176.228 176.300 0.012 0.000 0.971 25 R CA 0.018 56.120 56.100 0.003 0.000 0.658 25 R CB -2.348 27.955 30.300 0.004 0.000 1.095 25 R HN -0.011 8.057 8.270 -0.011 0.196 0.443 26 G N -1.574 107.234 108.800 0.013 0.000 2.477 26 G HA2 0.095 nan 3.960 nan 0.000 0.304 26 G HA3 0.095 nan 3.960 nan 0.000 0.304 26 G C 0.502 175.418 174.900 0.027 0.000 1.175 26 G CA -0.451 44.667 45.100 0.030 0.000 0.907 26 G HN -0.584 7.709 8.290 0.004 0.000 0.509 27 T N -3.752 110.826 114.554 0.040 0.000 3.160 27 T HA -0.007 nan 4.350 nan 0.000 0.257 27 T C 1.341 176.059 174.700 0.030 0.000 1.147 27 T CA 0.117 62.236 62.100 0.032 0.000 1.064 27 T CB -0.541 68.349 68.868 0.037 0.000 0.949 27 T HN 0.383 8.656 8.240 0.056 0.000 0.526 28 G N 1.517 110.336 108.800 0.031 0.000 2.157 28 G HA2 -0.352 nan 3.960 nan 0.000 0.248 28 G HA3 -0.352 nan 3.960 nan 0.000 0.248 28 G C 0.336 175.257 174.900 0.035 0.000 0.979 28 G CA 0.068 45.179 45.100 0.019 0.000 0.650 28 G HN -0.063 8.157 8.290 0.034 0.090 0.529 29 E N 0.565 120.811 120.200 0.077 0.000 2.051 29 E HA -0.247 nan 4.350 nan 0.000 0.189 29 E C 0.865 177.518 176.600 0.090 0.000 0.979 29 E CA 2.313 58.787 56.400 0.125 0.000 0.803 29 E CB -0.035 29.788 29.700 0.205 0.000 0.761 29 E HN -0.288 8.074 8.360 0.087 0.050 0.451 30 M N -1.042 118.584 119.600 0.043 0.000 2.132 30 M HA -0.240 nan 4.480 nan 0.000 0.263 30 M C 1.161 177.370 176.300 -0.151 0.000 1.065 30 M CA 4.054 59.228 55.300 -0.210 0.000 1.122 30 M CB -0.557 31.887 32.600 -0.259 0.000 1.365 30 M HN 0.216 8.578 8.290 0.120 0.000 0.411 31 T N 1.146 115.655 114.554 -0.074 0.000 2.665 31 T HA -0.415 nan 4.350 nan 0.000 0.268 31 T C 2.396 177.055 174.700 -0.067 0.000 1.035 31 T CA 4.772 66.833 62.100 -0.066 0.000 1.151 31 T CB -1.023 67.823 68.868 -0.038 0.000 0.862 31 T HN 0.077 8.293 8.240 -0.040 0.000 0.438 32 Q N 0.405 120.180 119.800 -0.041 0.000 2.124 32 Q HA -0.262 nan 4.340 nan 0.000 0.202 32 Q C 2.291 178.254 176.000 -0.062 0.000 0.977 32 Q CA 2.921 58.706 55.803 -0.030 0.000 0.850 32 Q CB -0.595 28.150 28.738 0.012 0.000 0.901 32 Q HN -0.544 7.713 8.270 -0.021 0.000 0.429 33 L N 0.926 122.094 121.223 -0.090 0.000 2.012 33 L HA -0.289 nan 4.340 nan 0.000 0.210 33 L C 1.797 178.548 176.870 -0.198 0.000 1.073 33 L CA 3.130 57.885 54.840 -0.143 0.000 0.748 33 L CB -0.403 41.529 42.059 -0.211 0.000 0.891 33 L HN -0.571 7.533 8.230 -0.081 0.078 0.431 34 L N -2.699 118.401 121.223 -0.206 0.000 2.141 34 L HA -0.522 nan 4.340 nan 0.000 0.209 34 L C 2.175 178.923 176.870 -0.203 0.000 1.094 34 L CA 3.417 58.118 54.840 -0.231 0.000 0.763 34 L CB -0.906 41.042 42.059 -0.185 0.000 0.908 34 L HN 0.356 8.473 8.230 -0.189 0.000 0.437 35 N N -0.420 118.196 118.700 -0.139 0.000 2.216 35 N HA -0.303 nan 4.740 nan 0.000 0.183 35 N C 2.346 177.791 175.510 -0.107 0.000 1.017 35 N CA 3.247 56.234 53.050 -0.106 0.000 0.861 35 N CB 0.023 38.472 38.487 -0.063 0.000 0.986 35 N HN 0.116 8.319 8.380 -0.119 0.106 0.428 36 S N 1.387 117.017 115.700 -0.117 0.000 2.356 36 S HA -0.281 nan 4.470 nan 0.000 0.223 36 S C 1.871 176.371 174.600 -0.166 0.000 1.032 36 S CA 3.881 62.011 58.200 -0.117 0.000 1.005 36 S CB -0.141 62.990 63.200 -0.114 0.000 0.867 36 S HN 0.013 8.174 8.310 -0.116 0.079 0.449 37 L N 1.377 122.450 121.223 -0.251 0.000 1.989 37 L HA -0.277 nan 4.340 nan 0.000 0.211 37 L C 1.846 178.568 176.870 -0.248 0.000 1.071 37 L CA 2.693 57.324 54.840 -0.348 0.000 0.749 37 L CB -1.439 40.273 42.059 -0.579 0.000 0.890 37 L HN -0.079 7.995 8.230 -0.260 0.000 0.431 38 C N -1.125 118.041 119.300 -0.223 0.000 2.401 38 C HA -0.519 nan 4.460 nan 0.000 0.276 38 C C 1.981 176.995 174.990 0.039 0.000 1.233 38 C CA 4.225 63.178 59.018 -0.109 0.000 1.753 38 C CB -1.790 25.883 27.740 -0.112 0.000 2.029 38 C HN -0.244 7.832 8.230 -0.257 0.000 0.478 39 T N 1.628 116.173 114.554 -0.015 0.000 2.788 39 T HA -0.345 nan 4.350 nan 0.000 0.268 39 T C 1.885 176.582 174.700 -0.005 0.000 1.044 39 T CA 5.064 67.164 62.100 0.001 0.000 1.139 39 T CB -0.481 68.371 68.868 -0.026 0.000 0.867 39 T HN -0.394 7.718 8.240 -0.062 0.091 0.454 40 A N 1.167 123.960 122.820 -0.045 0.000 1.902 40 A HA -0.174 nan 4.320 nan 0.000 0.217 40 A C 1.859 179.450 177.584 0.011 0.000 1.181 40 A CA 3.221 55.228 52.037 -0.051 0.000 0.623 40 A CB -0.835 18.091 19.000 -0.123 0.000 0.818 40 A HN -0.133 7.864 8.150 -0.080 0.104 0.443 41 V N -0.713 119.239 119.914 0.063 0.000 2.358 41 V HA -0.490 nan 4.120 nan 0.000 0.246 41 V C 2.265 178.500 176.094 0.236 0.000 1.047 41 V CA 4.680 67.102 62.300 0.203 0.000 1.035 41 V CB -0.989 30.962 31.823 0.213 0.000 0.658 41 V HN 0.120 8.320 8.190 0.016 0.000 0.452 42 K N -0.970 119.544 120.400 0.191 0.000 2.057 42 K HA -0.359 nan 4.320 nan 0.000 0.206 42 K C 2.053 178.661 176.600 0.013 0.000 1.050 42 K CA 3.703 60.044 56.287 0.089 0.000 0.935 42 K CB -0.326 32.193 32.500 0.031 0.000 0.715 42 K HN -0.298 8.068 8.250 0.193 0.000 0.439 43 A N -0.309 122.513 122.820 0.003 0.000 1.902 43 A HA -0.208 nan 4.320 nan 0.000 0.217 43 A C 2.223 179.766 177.584 -0.068 0.000 1.181 43 A CA 3.035 55.052 52.037 -0.033 0.000 0.623 43 A CB -0.792 18.189 19.000 -0.031 0.000 0.818 43 A HN -0.439 7.724 8.150 0.021 0.000 0.443 44 I N -2.245 118.281 120.570 -0.073 0.000 2.252 44 I HA -0.554 nan 4.170 nan 0.000 0.245 44 I C 1.793 177.688 176.117 -0.371 0.000 1.102 44 I CA 3.906 65.102 61.300 -0.173 0.000 1.385 44 I CB -0.325 37.611 38.000 -0.106 0.000 1.064 44 I HN -0.007 8.191 8.210 -0.020 0.000 0.414 45 S N -0.494 115.002 115.700 -0.340 0.000 2.359 45 S HA -0.380 nan 4.470 nan 0.000 0.224 45 S C 1.978 176.455 174.600 -0.205 0.000 1.035 45 S CA 4.249 62.234 58.200 -0.358 0.000 1.018 45 S CB -0.306 62.898 63.200 0.008 0.000 0.876 45 S HN 0.183 8.309 8.310 -0.127 0.108 0.448 46 T N 3.846 118.326 114.554 -0.122 0.000 2.720 46 T HA -0.363 nan 4.350 nan 0.000 0.268 46 T C 1.582 176.229 174.700 -0.090 0.000 1.037 46 T CA 4.828 66.877 62.100 -0.085 0.000 1.144 46 T CB -0.567 68.263 68.868 -0.062 0.000 0.864 46 T HN -0.352 7.827 8.240 -0.101 0.000 0.444 47 A N 0.461 123.215 122.820 -0.109 0.000 1.902 47 A HA -0.168 nan 4.320 nan 0.000 0.217 47 A C 2.587 180.112 177.584 -0.098 0.000 1.181 47 A CA 2.993 54.976 52.037 -0.090 0.000 0.623 47 A CB -0.835 18.111 19.000 -0.089 0.000 0.818 47 A HN -0.365 7.710 8.150 -0.125 0.000 0.443 48 V N -0.359 119.453 119.914 -0.170 0.000 2.343 48 V HA -0.347 nan 4.120 nan 0.000 0.247 48 V C 2.177 178.223 176.094 -0.079 0.000 1.051 48 V CA 3.386 65.593 62.300 -0.155 0.000 1.036 48 V CB -0.427 31.207 31.823 -0.315 0.000 0.654 48 V HN 0.181 8.224 8.190 -0.246 0.000 0.451 49 R N -3.516 116.938 120.500 -0.077 0.000 2.357 49 R HA -0.106 nan 4.340 nan 0.000 0.202 49 R C -0.403 175.887 176.300 -0.018 0.000 1.047 49 R CA -0.030 56.051 56.100 -0.033 0.000 1.034 49 R CB 0.006 30.289 30.300 -0.028 0.000 0.875 49 R HN -0.186 8.017 8.270 -0.113 0.000 0.473 50 K N -5.277 115.112 120.400 -0.019 0.000 3.251 50 K HA -0.330 nan 4.320 nan 0.000 0.282 50 K C -0.793 175.818 176.600 0.018 0.000 1.201 50 K CA 0.205 56.496 56.287 0.007 0.000 0.827 50 K CB -3.376 29.135 32.500 0.019 0.000 1.286 50 K HN -0.406 7.607 8.250 -0.036 0.215 0.503 51 A N -1.069 121.754 122.820 0.004 0.000 2.450 51 A HA 0.103 nan 4.320 nan 0.000 0.255 51 A C 0.868 178.474 177.584 0.037 0.000 1.096 51 A CA 1.579 53.625 52.037 0.015 0.000 0.778 51 A CB -0.356 18.641 19.000 -0.005 0.000 1.031 51 A HN -0.499 7.643 8.150 -0.013 0.000 0.494 52 G N 3.181 112.029 108.800 0.081 0.000 2.176 52 G HA2 -0.384 nan 3.960 nan 0.000 0.253 52 G HA3 -0.384 nan 3.960 nan 0.000 0.253 52 G C 1.070 176.092 174.900 0.204 0.000 0.979 52 G CA -0.089 45.104 45.100 0.154 0.000 0.641 52 G HN 0.376 8.713 8.290 0.079 0.000 0.530 53 I N 1.859 122.518 120.570 0.148 0.000 2.335 53 I HA -0.442 nan 4.170 nan 0.000 0.251 53 I C -0.100 176.172 176.117 0.259 0.000 1.129 53 I CA 2.931 64.347 61.300 0.193 0.000 1.402 53 I CB -0.322 37.780 38.000 0.171 0.000 1.069 53 I HN -0.554 7.660 8.210 0.105 0.059 0.424 54 A N -1.275 121.646 122.820 0.168 0.000 2.084 54 A HA -0.418 nan 4.320 nan 0.000 0.221 54 A C 1.794 179.381 177.584 0.006 0.000 1.161 54 A CA 2.842 54.930 52.037 0.085 0.000 0.653 54 A CB -1.125 17.862 19.000 -0.021 0.000 0.802 54 A HN 0.316 8.528 8.150 0.137 0.020 0.457 55 H N -1.950 117.165 119.070 0.075 0.000 2.395 55 H HA -0.195 nan 4.556 nan 0.000 0.299 55 H C 2.846 178.174 175.328 0.000 0.000 1.070 55 H CA 4.194 60.262 56.048 0.033 0.000 1.356 55 H CB -0.063 29.707 29.762 0.013 0.000 1.401 55 H HN -0.171 8.103 8.280 0.274 0.170 0.524 56 L N -0.593 120.680 121.223 0.083 0.000 2.141 56 L HA -0.330 nan 4.340 nan 0.000 0.209 56 L C 1.280 177.961 176.870 -0.314 0.000 1.094 56 L CA 2.674 57.439 54.840 -0.125 0.000 0.763 56 L CB -0.165 41.778 42.059 -0.194 0.000 0.908 56 L HN -0.249 7.973 8.230 0.153 0.100 0.437 57 Y N -3.012 117.289 120.300 0.000 0.000 2.496 57 Y HA -0.018 nan 4.550 nan 0.000 0.313 57 Y C 0.359 176.240 175.900 -0.032 0.000 1.184 57 Y CA -0.328 57.763 58.100 -0.016 0.000 1.275 57 Y CB -1.074 37.375 38.460 -0.018 0.000 1.103 57 Y HN -0.525 7.783 8.280 0.196 0.090 0.513 58 G N 0.305 109.107 108.800 0.003 0.000 2.359 58 G HA2 -0.440 nan 3.960 nan 0.000 0.298 58 G HA3 -0.440 nan 3.960 nan 0.000 0.298 58 G C 0.177 175.059 174.900 -0.030 0.000 1.030 58 G CA 0.332 45.424 45.100 -0.014 0.000 1.149 58 G HN -0.324 7.737 8.290 -0.031 0.210 0.512 59 I N 0.823 121.336 120.570 -0.096 0.000 3.784 59 I HA -0.098 nan 4.170 nan 0.000 0.314 59 I C -1.065 174.984 176.117 -0.114 0.000 1.401 59 I CA -1.960 59.265 61.300 -0.126 0.000 1.254 59 I CB -1.065 36.801 38.000 -0.223 0.000 1.165 59 I HN -0.613 7.512 8.210 -0.141 0.000 0.420 60 A N 0.971 123.757 122.820 -0.057 0.000 2.474 60 A HA -0.232 nan 4.320 nan 0.000 0.258 60 A C -0.024 177.560 177.584 -0.001 0.000 1.360 60 A CA 1.022 53.047 52.037 -0.019 0.000 1.371 60 A CB -0.188 18.807 19.000 -0.010 0.000 0.945 60 A HN -0.484 7.513 8.150 -0.041 0.128 0.423 73 L N 2.156 123.383 121.223 0.007 0.000 2.201 73 L HA -0.057 nan 4.340 nan 0.000 0.212 73 L C 0.017 176.893 176.870 0.011 0.000 1.105 73 L CA 2.107 56.949 54.840 0.002 0.000 0.775 73 L CB -0.706 41.354 42.059 0.001 0.000 0.913 73 L HN -0.072 8.164 8.230 0.010 0.000 0.440 74 D N -4.446 115.966 120.400 0.021 0.000 2.348 74 D HA -0.086 nan 4.640 nan 0.000 0.211 74 D C 1.962 178.281 176.300 0.031 0.000 0.998 74 D CA 2.270 56.290 54.000 0.033 0.000 0.873 74 D CB -1.053 39.769 40.800 0.037 0.000 0.925 74 D HN 0.430 8.797 8.370 0.019 0.014 0.524 75 V N 1.041 120.967 119.914 0.020 0.000 2.379 75 V HA -0.152 nan 4.120 nan 0.000 0.243 75 V C 1.750 177.855 176.094 0.018 0.000 1.035 75 V CA 3.324 65.635 62.300 0.018 0.000 1.035 75 V CB -0.385 31.444 31.823 0.009 0.000 0.673 75 V HN -0.732 7.304 8.190 0.015 0.162 0.457 76 L N -0.704 120.524 121.223 0.009 0.000 2.046 76 L HA -0.400 nan 4.340 nan 0.000 0.208 76 L C 1.573 178.445 176.870 0.004 0.000 1.077 76 L CA 3.762 58.602 54.840 -0.000 0.000 0.747 76 L CB -0.355 41.697 42.059 -0.011 0.000 0.896 76 L HN -0.051 8.182 8.230 0.006 0.000 0.432 77 S N -0.744 114.965 115.700 0.014 0.000 2.370 77 S HA -0.486 nan 4.470 nan 0.000 0.226 77 S C 1.876 176.508 174.600 0.053 0.000 1.033 77 S CA 3.899 62.115 58.200 0.027 0.000 1.011 77 S CB -0.584 62.646 63.200 0.050 0.000 0.852 77 S HN -0.324 7.994 8.310 0.013 0.000 0.457 78 N N 1.004 119.752 118.700 0.080 0.000 2.043 78 N HA -0.295 nan 4.740 nan 0.000 0.193 78 N C 1.662 177.224 175.510 0.086 0.000 1.037 78 N CA 3.064 56.195 53.050 0.135 0.000 0.851 78 N CB -0.164 38.386 38.487 0.106 0.000 1.027 78 N HN -0.761 7.580 8.380 0.064 0.077 0.422 79 D N 0.270 120.695 120.400 0.041 0.000 2.149 79 D HA -0.280 nan 4.640 nan 0.000 0.198 79 D C 2.783 179.076 176.300 -0.012 0.000 0.990 79 D CA 3.347 57.356 54.000 0.015 0.000 0.839 79 D CB -0.301 40.502 40.800 0.006 0.000 0.948 79 D HN 0.041 8.433 8.370 0.036 0.000 0.460 80 L N -0.274 120.936 121.223 -0.022 0.000 2.005 80 L HA -0.359 nan 4.340 nan 0.000 0.207 80 L C 1.933 178.749 176.870 -0.091 0.000 1.072 80 L CA 3.613 58.424 54.840 -0.048 0.000 0.744 80 L CB 0.013 42.046 42.059 -0.043 0.000 0.895 80 L HN 0.157 8.183 8.230 -0.009 0.198 0.433 81 V N -0.222 119.615 119.914 -0.129 0.000 2.255 81 V HA -0.537 nan 4.120 nan 0.000 0.247 81 V C 2.157 178.077 176.094 -0.291 0.000 1.051 81 V CA 4.481 66.602 62.300 -0.299 0.000 1.018 81 V CB -0.836 30.652 31.823 -0.558 0.000 0.641 81 V HN -0.130 8.013 8.190 -0.078 0.000 0.445 82 I N -1.518 118.962 120.570 -0.151 0.000 2.163 82 I HA -0.674 nan 4.170 nan 0.000 0.243 82 I C 1.852 177.927 176.117 -0.070 0.000 1.085 82 I CA 4.391 65.658 61.300 -0.055 0.000 1.347 82 I CB -0.653 37.379 38.000 0.055 0.000 1.044 82 I HN 0.043 8.206 8.210 -0.078 0.000 0.408 83 N N 0.113 118.776 118.700 -0.062 0.000 2.058 83 N HA -0.262 nan 4.740 nan 0.000 0.191 83 N C 2.493 177.958 175.510 -0.074 0.000 1.037 83 N CA 3.527 56.542 53.050 -0.058 0.000 0.848 83 N CB -0.105 38.356 38.487 -0.043 0.000 1.021 83 N HN -0.495 7.853 8.380 -0.053 0.000 0.422 84 V N 0.544 120.406 119.914 -0.087 0.000 2.469 84 V HA -0.316 nan 4.120 nan 0.000 0.251 84 V C 2.562 178.594 176.094 -0.104 0.000 1.064 84 V CA 4.177 66.424 62.300 -0.089 0.000 1.066 84 V CB -0.776 30.988 31.823 -0.099 0.000 0.667 84 V HN 0.194 8.329 8.190 -0.092 0.000 0.461 85 L N -1.886 119.254 121.223 -0.139 0.000 2.131 85 L HA -0.333 nan 4.340 nan 0.000 0.206 85 L C 2.210 179.018 176.870 -0.105 0.000 1.087 85 L CA 2.764 57.524 54.840 -0.135 0.000 0.767 85 L CB -0.599 41.356 42.059 -0.174 0.000 0.917 85 L HN 0.035 8.156 8.230 -0.159 0.013 0.441 86 K N -0.606 119.726 120.400 -0.114 0.000 2.026 86 K HA -0.350 nan 4.320 nan 0.000 0.208 86 K C 2.711 179.160 176.600 -0.252 0.000 1.048 86 K CA 3.436 59.625 56.287 -0.164 0.000 0.929 86 K CB -0.053 32.360 32.500 -0.146 0.000 0.713 86 K HN -0.001 8.186 8.250 -0.106 0.000 0.439 87 S N -1.020 114.592 115.700 -0.148 0.000 2.537 87 S HA -0.163 nan 4.470 nan 0.000 0.240 87 S C 0.901 175.572 174.600 0.119 0.000 0.981 87 S CA 2.685 60.854 58.200 -0.053 0.000 0.948 87 S CB -0.746 62.469 63.200 0.025 0.000 0.759 87 S HN -0.280 7.966 8.310 -0.106 0.000 0.531 88 S N 0.898 116.621 115.700 0.039 0.000 2.496 88 S HA -0.144 nan 4.470 nan 0.000 0.224 88 S C 0.180 174.939 174.600 0.266 0.000 0.996 88 S CA 0.898 59.172 58.200 0.122 0.000 0.927 88 S CB 0.816 64.029 63.200 0.020 0.000 0.774 88 S HN -0.632 7.448 8.310 -0.050 0.200 0.524 89 F N -1.206 118.747 119.950 0.004 0.000 3.093 89 F HA -0.366 nan 4.527 nan 0.000 0.287 89 F C -0.989 174.834 175.800 0.039 0.000 0.882 89 F CA 1.279 59.289 58.000 0.017 0.000 1.063 89 F CB -2.075 36.931 39.000 0.010 0.000 1.097 89 F HN -0.367 7.688 8.300 -0.153 0.154 0.604 90 A N -4.921 117.981 122.820 0.137 0.000 2.508 90 A HA 0.280 nan 4.320 nan 0.000 0.250 90 A C -1.559 176.147 177.584 0.203 0.000 1.208 90 A CA -0.056 52.093 52.037 0.186 0.000 0.960 90 A CB 2.453 21.558 19.000 0.174 0.000 1.099 90 A HN -0.609 7.561 8.150 0.070 0.021 0.542 91 T N -5.330 109.284 114.554 0.100 0.000 2.908 91 T HA 0.672 nan 4.350 nan 0.000 0.290 91 T C 0.395 175.122 174.700 0.044 0.000 1.034 91 T CA -2.136 60.024 62.100 0.100 0.000 1.010 91 T CB 2.769 71.681 68.868 0.073 0.000 1.068 91 T HN -0.468 7.795 8.240 0.039 0.000 0.481 92 C N -1.438 117.892 119.300 0.050 0.000 3.637 92 C HA 0.553 nan 4.460 nan 0.000 0.439 92 C C -1.018 173.990 174.990 0.030 0.000 1.443 92 C CA -0.456 58.575 59.018 0.022 0.000 2.037 92 C CB 1.718 29.462 27.740 0.007 0.000 2.957 92 C HN 0.598 8.875 8.230 0.079 0.000 0.669 93 V N 1.076 121.025 119.914 0.058 0.000 2.668 93 V HA 0.623 nan 4.120 nan 0.000 0.304 93 V C -2.507 173.652 176.094 0.108 0.000 1.071 93 V CA -0.191 62.148 62.300 0.065 0.000 0.894 93 V CB 2.418 34.273 31.823 0.053 0.000 1.008 93 V HN -0.823 7.415 8.190 0.079 0.000 0.425 94 L N 5.773 127.063 121.223 0.111 0.000 2.329 94 L HA 0.853 nan 4.340 nan 0.000 0.279 94 L C -1.507 175.416 176.870 0.089 0.000 1.014 94 L CA -1.113 53.838 54.840 0.185 0.000 0.814 94 L CB 2.713 44.924 42.059 0.254 0.000 1.257 94 L HN 0.888 9.054 8.230 0.080 0.112 0.424 95 V N 4.785 124.713 119.914 0.024 0.000 2.443 95 V HA 0.400 nan 4.120 nan 0.000 0.293 95 V C -1.427 174.315 176.094 -0.587 0.000 1.021 95 V CA -0.511 61.703 62.300 -0.144 0.000 0.848 95 V CB 2.470 34.288 31.823 -0.009 0.000 0.998 95 V HN 0.873 9.137 8.190 0.123 0.000 0.424 96 T N 8.148 122.313 114.554 -0.649 0.000 2.888 96 T HA 0.500 nan 4.350 nan 0.000 0.284 96 T C 0.245 174.497 174.700 -0.746 0.000 1.017 96 T CA -1.023 60.469 62.100 -1.013 0.000 1.022 96 T CB 2.068 70.570 68.868 -0.609 0.000 1.013 96 T HN 0.239 8.275 8.240 -0.339 0.000 0.465 97 E N 4.297 123.892 120.200 -1.009 0.000 2.153 97 E HA -0.352 nan 4.350 nan 0.000 0.194 97 E C 0.390 176.806 176.600 -0.306 0.000 0.988 97 E CA 3.044 58.986 56.400 -0.762 0.000 0.811 97 E CB 0.126 29.527 29.700 -0.497 0.000 0.746 97 E HN 0.082 7.815 8.360 -1.045 0.000 0.466 98 E N -4.405 115.649 120.200 -0.243 0.000 2.482 98 E HA -0.067 nan 4.350 nan 0.000 0.196 98 E C -0.473 176.071 176.600 -0.092 0.000 1.047 98 E CA 0.538 56.863 56.400 -0.126 0.000 0.869 98 E CB -0.185 29.477 29.700 -0.064 0.000 0.836 98 E HN 0.195 8.358 8.360 -0.303 0.015 0.520 99 D N 0.724 121.075 120.400 -0.081 0.000 2.362 99 D HA 0.243 nan 4.640 nan 0.000 0.247 99 D C -0.506 175.857 176.300 0.105 0.000 1.050 99 D CA -0.705 53.292 54.000 -0.004 0.000 0.839 99 D CB 2.344 43.143 40.800 -0.002 0.000 1.283 99 D HN -0.608 7.523 8.370 -0.116 0.169 0.477 100 K N 3.505 123.956 120.400 0.085 0.000 2.002 100 K HA -0.324 nan 4.320 nan 0.000 0.209 100 K C -0.253 176.493 176.600 0.242 0.000 1.048 100 K CA 2.563 58.948 56.287 0.164 0.000 0.930 100 K CB 0.486 33.028 32.500 0.069 0.000 0.714 100 K HN 0.454 8.725 8.250 0.035 0.000 0.438 101 N N -3.362 115.405 118.700 0.112 0.000 2.459 101 N HA 0.154 nan 4.740 nan 0.000 0.288 101 N C -1.458 174.068 175.510 0.026 0.000 1.186 101 N CA -1.080 52.003 53.050 0.056 0.000 0.917 101 N CB 0.981 39.487 38.487 0.033 0.000 1.219 101 N HN -0.647 7.780 8.380 0.079 0.000 0.525 102 A N -0.337 122.479 122.820 -0.006 0.000 2.406 102 A HA 0.158 nan 4.320 nan 0.000 0.243 102 A C -0.413 177.177 177.584 0.010 0.000 1.082 102 A CA 0.097 52.128 52.037 -0.009 0.000 0.786 102 A CB 0.860 19.853 19.000 -0.013 0.000 1.029 102 A HN -0.148 8.179 8.150 -0.012 -0.184 0.495 103 I N 1.257 121.841 120.570 0.023 0.000 2.339 103 I HA 0.151 nan 4.170 nan 0.000 0.290 103 I C -1.181 174.953 176.117 0.028 0.000 0.994 103 I CA -0.530 60.788 61.300 0.030 0.000 1.191 103 I CB 1.872 39.902 38.000 0.050 0.000 1.343 103 I HN 0.639 8.755 8.210 0.027 0.110 0.458 104 I N 7.671 128.250 120.570 0.015 0.000 2.315 104 I HA 0.161 nan 4.170 nan 0.000 0.291 104 I C -0.299 175.818 176.117 -0.000 0.000 1.006 104 I CA -2.025 59.281 61.300 0.009 0.000 1.265 104 I CB -0.743 37.259 38.000 0.003 0.000 1.387 104 I HN 0.110 8.327 8.210 0.012 0.000 0.475 105 V N 8.494 128.404 119.914 -0.006 0.000 2.715 105 V HA -0.016 nan 4.120 nan 0.000 0.299 105 V C 0.317 176.389 176.094 -0.036 0.000 1.054 105 V CA -0.010 62.272 62.300 -0.031 0.000 1.077 105 V CB 0.278 32.073 31.823 -0.047 0.000 0.972 105 V HN 0.430 8.508 8.190 0.003 0.114 0.484 106 E N 5.196 125.366 120.200 -0.050 0.000 2.442 106 E HA -0.059 nan 4.350 nan 0.000 0.262 106 E C -0.908 175.672 176.600 -0.033 0.000 1.004 106 E CA 0.065 56.442 56.400 -0.038 0.000 0.928 106 E CB -0.481 29.192 29.700 -0.044 0.000 0.937 106 E HN 0.261 8.584 8.360 -0.063 0.000 0.446 107 P HA -0.263 nan 4.420 nan 0.000 0.218 107 P C 1.332 178.647 177.300 0.025 0.000 1.146 107 P CA 2.442 65.545 63.100 0.005 0.000 0.813 107 P CB 0.117 31.824 31.700 0.011 0.000 0.778 108 E N -2.168 118.047 120.200 0.026 0.000 2.204 108 E HA -0.194 nan 4.350 nan 0.000 0.195 108 E C 0.631 177.297 176.600 0.109 0.000 0.990 108 E CA 2.265 58.714 56.400 0.081 0.000 0.821 108 E CB -0.365 29.380 29.700 0.074 0.000 0.750 108 E HN 0.582 8.923 8.360 0.010 0.025 0.477 109 K N -4.392 115.952 120.400 -0.093 0.000 2.358 109 K HA 0.178 nan 4.320 nan 0.000 0.200 109 K C -0.885 175.605 176.600 -0.184 0.000 1.030 109 K CA -1.069 54.972 56.287 -0.411 0.000 1.097 109 K CB 0.930 33.029 32.500 -0.668 0.000 0.862 109 K HN -0.335 7.712 8.250 -0.086 0.152 0.534 110 R N -0.143 120.338 120.500 -0.032 0.000 2.570 110 R HA -0.268 nan 4.340 nan 0.000 0.277 110 R C 0.043 176.375 176.300 0.054 0.000 1.039 110 R CA 1.113 57.216 56.100 0.005 0.000 1.065 110 R CB 0.296 30.602 30.300 0.010 0.000 0.964 110 R HN -0.804 7.290 8.270 -0.004 0.173 0.428 111 G N 2.269 111.097 108.800 0.047 0.000 3.042 111 G HA2 0.436 nan 3.960 nan 0.000 0.278 111 G HA3 0.436 nan 3.960 nan 0.000 0.278 111 G C -1.669 173.228 174.900 -0.004 0.000 1.371 111 G CA -0.922 44.219 45.100 0.070 0.000 1.009 111 G HN -0.418 7.773 8.290 0.029 0.117 0.523 112 K N -2.517 117.818 120.400 -0.109 0.000 2.404 112 K HA 0.138 nan 4.320 nan 0.000 0.194 112 K C -0.839 175.492 176.600 -0.449 0.000 1.023 112 K CA 0.655 56.764 56.287 -0.298 0.000 1.094 112 K CB 0.793 33.045 32.500 -0.414 0.000 0.841 112 K HN 0.170 8.673 8.250 -0.075 -0.297 0.523 113 Y N -1.176 119.149 120.300 0.041 0.000 2.387 113 Y HA 0.471 nan 4.550 nan 0.000 0.330 113 Y C -1.306 174.637 175.900 0.072 0.000 1.133 113 Y CA -0.597 57.537 58.100 0.056 0.000 1.152 113 Y CB 2.143 40.628 38.460 0.042 0.000 1.215 113 Y HN -0.358 7.933 8.280 0.103 0.050 0.466 114 V N 1.615 121.701 119.914 0.287 0.000 2.417 114 V HA 0.586 nan 4.120 nan 0.000 0.291 114 V C -1.535 174.723 176.094 0.274 0.000 1.024 114 V CA -0.770 61.674 62.300 0.239 0.000 0.861 114 V CB 0.990 32.954 31.823 0.235 0.000 0.985 114 V HN 0.951 9.237 8.190 0.351 0.114 0.436 115 V N 6.223 126.287 119.914 0.249 0.000 2.487 115 V HA 0.673 nan 4.120 nan 0.000 0.298 115 V C -1.478 174.827 176.094 0.351 0.000 1.028 115 V CA -1.779 60.686 62.300 0.274 0.000 0.860 115 V CB 2.374 34.334 31.823 0.229 0.000 0.991 115 V HN 0.413 8.741 8.190 0.230 0.000 0.427 116 C N 7.163 126.655 119.300 0.320 0.000 2.298 116 C HA 1.008 nan 4.460 nan 0.000 0.323 116 C C -1.350 173.842 174.990 0.336 0.000 1.284 116 C CA -1.679 57.499 59.018 0.268 0.000 1.577 116 C CB -0.353 27.552 27.740 0.275 0.000 2.249 116 C HN 0.814 9.202 8.230 0.263 0.000 0.497 117 F N 1.737 121.764 119.950 0.130 0.000 2.626 117 F HA 0.650 nan 4.527 nan 0.000 0.311 117 F C -3.018 172.756 175.800 -0.044 0.000 1.088 117 F CA -2.528 55.542 58.000 0.117 0.000 0.949 117 F CB 2.735 41.811 39.000 0.127 0.000 1.322 117 F HN 1.067 9.048 8.300 -0.530 0.000 0.461 118 D N 1.173 121.679 120.400 0.177 0.000 2.441 118 D HA 0.571 nan 4.640 nan 0.000 0.231 118 D C -0.861 175.587 176.300 0.247 0.000 1.073 118 D CA -3.837 50.203 54.000 0.067 0.000 0.850 118 D CB 2.003 42.903 40.800 0.166 0.000 1.062 118 D HN 0.274 8.737 8.370 0.332 0.106 0.524 119 P HA -0.113 nan 4.420 nan 0.000 0.215 119 P C -0.890 176.541 177.300 0.220 0.000 1.153 119 P CA 1.777 65.060 63.100 0.306 0.000 0.853 119 P CB 0.453 32.327 31.700 0.288 0.000 0.788 120 L N -1.654 119.668 121.223 0.164 0.000 2.563 120 L HA 0.139 nan 4.340 nan 0.000 0.259 120 L C -2.526 174.417 176.870 0.121 0.000 1.034 120 L CA -0.415 54.523 54.840 0.163 0.000 0.899 120 L CB 2.288 44.419 42.059 0.121 0.000 1.159 120 L HN -0.778 7.627 8.230 0.129 -0.097 0.456 121 D N 4.510 124.982 120.400 0.119 0.000 2.255 121 D HA 0.211 nan 4.640 nan 0.000 0.249 121 D C 0.241 176.579 176.300 0.064 0.000 1.078 121 D CA -0.543 53.505 54.000 0.079 0.000 0.896 121 D CB 2.126 42.961 40.800 0.058 0.000 1.194 121 D HN 0.621 8.972 8.370 0.140 0.104 0.429 122 G N 3.356 112.187 108.800 0.052 0.000 2.132 122 G HA2 -0.379 nan 3.960 nan 0.000 0.234 122 G HA3 -0.379 nan 3.960 nan 0.000 0.234 122 G C 0.805 175.738 174.900 0.055 0.000 0.989 122 G CA 0.825 45.952 45.100 0.044 0.000 0.676 122 G HN 0.411 8.733 8.290 0.053 0.000 0.522 123 S N 1.308 117.044 115.700 0.059 0.000 2.402 123 S HA -0.398 nan 4.470 nan 0.000 0.233 123 S C 1.583 176.212 174.600 0.048 0.000 1.030 123 S CA 2.978 61.210 58.200 0.054 0.000 1.003 123 S CB -0.390 62.840 63.200 0.049 0.000 0.813 123 S HN -0.267 8.040 8.310 0.061 0.039 0.477 124 S N 1.812 117.542 115.700 0.050 0.000 2.368 124 S HA -0.291 nan 4.470 nan 0.000 0.225 124 S C 1.496 176.124 174.600 0.047 0.000 1.030 124 S CA 2.567 60.797 58.200 0.050 0.000 0.999 124 S CB -0.412 62.824 63.200 0.060 0.000 0.844 124 S HN 0.179 8.492 8.310 0.053 0.029 0.459 125 N N 1.521 120.249 118.700 0.046 0.000 2.573 125 N HA -0.143 nan 4.740 nan 0.000 0.187 125 N C 1.351 176.884 175.510 0.039 0.000 1.107 125 N CA 1.608 54.682 53.050 0.040 0.000 0.918 125 N CB -0.428 38.079 38.487 0.034 0.000 0.966 125 N HN -0.445 7.875 8.380 0.048 0.089 0.448 126 I N 0.572 121.167 120.570 0.041 0.000 2.127 126 I HA -0.511 nan 4.170 nan 0.000 0.241 126 I C 1.600 177.738 176.117 0.034 0.000 1.075 126 I CA 3.941 65.264 61.300 0.039 0.000 1.334 126 I CB -0.405 37.617 38.000 0.038 0.000 1.040 126 I HN -0.402 7.636 8.210 0.043 0.197 0.405 127 D N -0.343 120.077 120.400 0.034 0.000 2.309 127 D HA -0.171 nan 4.640 nan 0.000 0.212 127 D C 0.848 177.164 176.300 0.027 0.000 0.968 127 D CA 2.643 56.663 54.000 0.032 0.000 0.882 127 D CB -0.365 40.455 40.800 0.032 0.000 0.918 127 D HN 0.237 8.628 8.370 0.035 0.000 0.503 128 C N -2.957 116.359 119.300 0.028 0.000 2.855 128 C HA 0.241 nan 4.460 nan 0.000 0.279 128 C C 0.228 175.231 174.990 0.021 0.000 1.270 128 C CA -1.448 57.584 59.018 0.023 0.000 1.702 128 C CB 0.219 27.974 27.740 0.025 0.000 1.949 128 C HN -0.523 7.562 8.230 0.030 0.163 0.618 129 L N -2.171 119.067 121.223 0.024 0.000 3.843 129 L HA -0.416 nan 4.340 nan 0.000 0.411 129 L C -0.044 176.841 176.870 0.026 0.000 1.205 129 L CA 0.678 55.533 54.840 0.024 0.000 0.945 129 L CB -2.673 39.397 42.059 0.017 0.000 1.929 129 L HN -0.239 7.814 8.230 0.027 0.193 0.934 130 V N -2.091 117.839 119.914 0.027 0.000 2.834 130 V HA 0.039 nan 4.120 nan 0.000 0.301 130 V C 0.817 176.929 176.094 0.031 0.000 1.066 130 V CA -0.267 62.046 62.300 0.021 0.000 1.052 130 V CB 1.098 32.930 31.823 0.014 0.000 1.021 130 V HN -0.615 7.568 8.190 0.029 0.024 0.480 131 S N 4.263 119.976 115.700 0.021 0.000 2.552 131 S HA 0.076 nan 4.470 nan 0.000 0.289 131 S C -1.141 173.479 174.600 0.033 0.000 1.304 131 S CA 1.391 59.609 58.200 0.031 0.000 1.063 131 S CB 0.188 63.388 63.200 -0.000 0.000 0.848 131 S HN 0.111 8.426 8.310 0.008 0.000 0.499 132 I N -2.670 117.952 120.570 0.086 0.000 3.239 132 I HA 0.991 nan 4.170 nan 0.000 0.314 132 I C -1.480 174.689 176.117 0.088 0.000 1.126 132 I CA -2.562 58.803 61.300 0.109 0.000 0.973 132 I CB 3.939 42.045 38.000 0.178 0.000 1.252 132 I HN -0.377 7.913 8.210 0.132 0.000 0.463 133 G N -1.870 106.972 108.800 0.071 0.000 2.600 133 G HA2 0.509 nan 3.960 nan 0.000 0.293 133 G HA3 0.509 nan 3.960 nan 0.000 0.293 133 G C -2.875 172.075 174.900 0.085 0.000 1.408 133 G CA -0.060 44.977 45.100 -0.104 0.000 0.782 133 G HN -0.281 8.073 8.290 0.107 0.000 0.482 134 T N 1.695 116.291 114.554 0.069 0.000 2.841 134 T HA 0.823 nan 4.350 nan 0.000 0.283 134 T C -1.146 173.683 174.700 0.215 0.000 1.000 134 T CA -0.404 61.826 62.100 0.216 0.000 0.977 134 T CB 1.728 70.775 68.868 0.299 0.000 0.979 134 T HN 0.328 8.530 8.240 -0.062 0.000 0.446 135 I N 4.663 125.371 120.570 0.229 0.000 2.509 135 I HA 1.003 nan 4.170 nan 0.000 0.293 135 I C -1.962 174.294 176.117 0.232 0.000 1.020 135 I CA -1.351 60.031 61.300 0.137 0.000 1.088 135 I CB 2.705 40.765 38.000 0.099 0.000 1.267 135 I HN 0.394 8.760 8.210 0.259 0.000 0.430 136 F N 2.092 122.127 119.950 0.143 0.000 2.631 136 F HA 0.908 nan 4.527 nan 0.000 0.308 136 F C -2.262 173.558 175.800 0.034 0.000 1.097 136 F CA -2.365 55.712 58.000 0.129 0.000 0.952 136 F CB 3.026 42.069 39.000 0.072 0.000 1.307 136 F HN 0.469 8.400 8.300 -0.615 0.000 0.450 137 G N -1.148 107.737 108.800 0.142 0.000 2.682 137 G HA2 0.779 nan 3.960 nan 0.000 0.300 137 G HA3 0.779 nan 3.960 nan 0.000 0.300 137 G C -2.958 171.905 174.900 -0.061 0.000 1.391 137 G CA -0.807 44.234 45.100 -0.098 0.000 0.990 137 G HN 0.546 8.999 8.290 0.272 0.000 0.501 138 I N 2.721 123.177 120.570 -0.191 0.000 2.436 138 I HA 0.759 nan 4.170 nan 0.000 0.289 138 I C -1.923 174.093 176.117 -0.167 0.000 1.010 138 I CA -1.115 60.130 61.300 -0.093 0.000 1.098 138 I CB 2.847 40.815 38.000 -0.055 0.000 1.266 138 I HN 0.977 9.003 8.210 -0.307 0.000 0.434 139 Y N 5.598 125.978 120.300 0.134 0.000 2.587 139 Y HA 0.577 nan 4.550 nan 0.000 0.337 139 Y C -1.705 174.323 175.900 0.212 0.000 1.065 139 Y CA -2.074 56.101 58.100 0.125 0.000 1.126 139 Y CB 3.711 42.217 38.460 0.076 0.000 1.279 139 Y HN 1.107 9.428 8.280 0.244 0.105 0.489 140 R N 0.806 121.500 120.500 0.323 0.000 2.393 140 R HA 0.440 nan 4.340 nan 0.000 0.310 140 R C -1.158 175.150 176.300 0.013 0.000 0.968 140 R CA -1.613 54.537 56.100 0.083 0.000 0.867 140 R CB 1.994 32.330 30.300 0.060 0.000 1.124 140 R HN 0.523 8.992 8.270 0.332 0.000 0.450 141 K N 7.741 128.097 120.400 -0.073 0.000 2.436 141 K HA -0.192 nan 4.320 nan 0.000 0.282 141 K C -0.543 176.024 176.600 -0.056 0.000 1.044 141 K CA 0.977 57.232 56.287 -0.053 0.000 1.028 141 K CB 0.220 32.681 32.500 -0.066 0.000 0.919 141 K HN 0.538 8.688 8.250 -0.166 0.000 0.474 142 N N 5.899 124.574 118.700 -0.041 0.000 2.429 142 N HA -0.067 nan 4.740 nan 0.000 0.220 142 N C -0.062 175.428 175.510 -0.034 0.000 1.024 142 N CA 0.500 53.529 53.050 -0.034 0.000 1.105 142 N CB 0.005 38.476 38.487 -0.027 0.000 1.376 142 N HN 0.466 8.821 8.380 -0.043 0.000 0.565 143 S N 0.703 116.382 115.700 -0.034 0.000 2.589 143 S HA -0.076 nan 4.470 nan 0.000 0.306 143 S C -0.211 174.372 174.600 -0.029 0.000 1.221 143 S CA 0.673 58.855 58.200 -0.029 0.000 1.159 143 S CB -0.554 62.628 63.200 -0.030 0.000 0.990 143 S HN -0.158 8.129 8.310 -0.039 0.000 0.514 144 T N 8.407 122.946 114.554 -0.026 0.000 4.508 144 T HA 0.005 nan 4.350 nan 0.000 0.232 144 T C -0.611 174.077 174.700 -0.019 0.000 1.027 144 T CA 0.204 62.289 62.100 -0.025 0.000 0.999 144 T CB -1.181 67.672 68.868 -0.025 0.000 1.402 144 T HN 0.262 8.488 8.240 -0.024 0.000 1.003 145 D N 2.104 122.493 120.400 -0.019 0.000 2.567 145 D HA 0.076 nan 4.640 nan 0.000 0.275 145 D C -0.563 175.728 176.300 -0.014 0.000 1.195 145 D CA -1.857 52.134 54.000 -0.015 0.000 1.087 145 D CB 1.599 42.390 40.800 -0.016 0.000 1.165 145 D HN -0.584 7.707 8.370 -0.022 0.066 0.609 146 E N -0.846 119.347 120.200 -0.011 0.000 2.415 146 E HA 0.119 nan 4.350 nan 0.000 0.263 146 E C -0.969 175.625 176.600 -0.011 0.000 0.995 146 E CA -1.208 55.186 56.400 -0.010 0.000 0.915 146 E CB -0.665 29.031 29.700 -0.007 0.000 0.951 146 E HN 0.088 8.442 8.360 -0.010 0.000 0.449 147 P HA -0.065 nan 4.420 nan 0.000 0.266 147 P C -1.237 176.058 177.300 -0.008 0.000 1.195 147 P CA 0.227 63.321 63.100 -0.010 0.000 0.768 147 P CB 0.513 32.210 31.700 -0.006 0.000 0.838 148 S N 2.491 118.184 115.700 -0.010 0.000 2.636 148 S HA 0.187 nan 4.470 nan 0.000 0.268 148 S C 0.366 174.957 174.600 -0.015 0.000 1.159 148 S CA -1.198 56.995 58.200 -0.011 0.000 0.815 148 S CB 2.056 65.248 63.200 -0.014 0.000 1.130 148 S HN 0.302 8.891 8.310 -0.012 -0.287 0.471 149 E N 3.107 123.297 120.200 -0.017 0.000 2.114 149 E HA -0.407 nan 4.350 nan 0.000 0.199 149 E C 1.462 178.039 176.600 -0.038 0.000 1.008 149 E CA 3.723 60.107 56.400 -0.026 0.000 0.810 149 E CB -0.205 29.477 29.700 -0.030 0.000 0.739 149 E HN 0.449 8.800 8.360 -0.014 0.000 0.456 150 K N -1.822 118.555 120.400 -0.038 0.000 2.286 150 K HA -0.245 nan 4.320 nan 0.000 0.203 150 K C 1.661 178.221 176.600 -0.066 0.000 1.045 150 K CA 1.968 58.225 56.287 -0.050 0.000 0.935 150 K CB -0.771 31.704 32.500 -0.041 0.000 0.737 150 K HN 0.026 8.250 8.250 -0.031 0.008 0.460 151 D N -1.914 118.454 120.400 -0.054 0.000 2.264 151 D HA -0.128 nan 4.640 nan 0.000 0.208 151 D C 0.560 176.802 176.300 -0.097 0.000 0.966 151 D CA 2.479 56.441 54.000 -0.064 0.000 0.864 151 D CB 0.075 40.856 40.800 -0.031 0.000 0.933 151 D HN -0.021 8.151 8.370 -0.039 0.175 0.499 152 A N -2.499 120.276 122.820 -0.075 0.000 2.132 152 A HA 0.063 nan 4.320 nan 0.000 0.213 152 A C 0.830 178.313 177.584 -0.167 0.000 1.154 152 A CA 1.333 53.328 52.037 -0.070 0.000 0.753 152 A CB 0.876 19.885 19.000 0.016 0.000 0.826 152 A HN -0.126 7.835 8.150 -0.053 0.157 0.469 153 L N -0.590 120.543 121.223 -0.150 0.000 2.697 153 L HA -0.160 nan 4.340 nan 0.000 0.239 153 L C -0.794 175.952 176.870 -0.207 0.000 1.430 153 L CA 0.143 54.897 54.840 -0.143 0.000 1.193 153 L CB -2.290 39.713 42.059 -0.094 0.000 1.516 153 L HN -0.649 7.356 8.230 -0.118 0.155 0.439 154 Q N 0.329 119.906 119.800 -0.372 0.000 2.345 154 Q HA 0.437 nan 4.340 nan 0.000 0.268 154 Q C -2.311 173.552 176.000 -0.228 0.000 1.054 154 Q CA -3.821 51.729 55.803 -0.421 0.000 0.835 154 Q CB 2.248 30.485 28.738 -0.835 0.000 1.339 154 Q HN -0.131 7.809 8.270 -0.439 0.067 0.447 155 P HA -0.039 nan 4.420 nan 0.000 0.272 155 P C 0.261 177.696 177.300 0.224 0.000 1.223 155 P CA -0.346 62.791 63.100 0.062 0.000 0.784 155 P CB 1.018 32.744 31.700 0.044 0.000 0.923 156 G N 0.445 109.391 108.800 0.242 0.000 2.498 156 G HA2 -0.361 nan 3.960 nan 0.000 0.219 156 G HA3 -0.361 nan 3.960 nan 0.000 0.219 156 G C 1.486 176.547 174.900 0.269 0.000 1.119 156 G CA 1.638 46.904 45.100 0.277 0.000 0.766 156 G HN 0.763 9.151 8.290 0.164 0.000 0.552 157 R N 1.073 121.702 120.500 0.215 0.000 2.241 157 R HA -0.213 nan 4.340 nan 0.000 0.224 157 R C 1.089 177.524 176.300 0.226 0.000 1.101 157 R CA 1.642 57.859 56.100 0.195 0.000 0.995 157 R CB -0.279 30.092 30.300 0.119 0.000 0.870 157 R HN -0.267 8.065 8.270 0.172 0.041 0.463 158 N N -2.851 116.016 118.700 0.278 0.000 2.322 158 N HA 0.022 nan 4.740 nan 0.000 0.194 158 N C -0.148 175.564 175.510 0.336 0.000 1.126 158 N CA -0.198 53.030 53.050 0.297 0.000 0.845 158 N CB 0.399 39.038 38.487 0.253 0.000 0.976 158 N HN -0.222 8.174 8.380 0.319 0.176 0.475 159 L N -0.437 120.865 121.223 0.132 0.000 2.416 159 L HA -0.138 nan 4.340 nan 0.000 0.272 159 L C 0.374 177.129 176.870 -0.192 0.000 1.161 159 L CA 0.879 55.542 54.840 -0.296 0.000 0.845 159 L CB 0.371 41.976 42.059 -0.756 0.000 1.119 159 L HN -0.533 7.643 8.230 0.190 0.168 0.464 160 V N 2.211 122.026 119.914 -0.164 0.000 2.825 160 V HA -0.037 nan 4.120 nan 0.000 0.246 160 V C -1.060 174.958 176.094 -0.127 0.000 1.068 160 V CA 1.198 63.476 62.300 -0.038 0.000 1.088 160 V CB 0.276 32.143 31.823 0.073 0.000 0.733 160 V HN 0.588 8.664 8.190 -0.190 0.000 0.468 161 A N -5.021 117.629 122.820 -0.284 0.000 2.589 161 A HA 0.593 nan 4.320 nan 0.000 0.296 161 A C -3.176 174.218 177.584 -0.315 0.000 1.062 161 A CA -0.404 51.498 52.037 -0.225 0.000 0.686 161 A CB 3.145 22.113 19.000 -0.053 0.000 1.282 161 A HN -0.762 7.186 8.150 -0.337 0.000 0.404 162 A N -0.226 122.445 122.820 -0.249 0.000 2.610 162 A HA 0.983 nan 4.320 nan 0.000 0.291 162 A C -2.375 174.997 177.584 -0.353 0.000 1.086 162 A CA -0.783 51.056 52.037 -0.330 0.000 0.677 162 A CB 3.190 21.973 19.000 -0.361 0.000 1.278 162 A HN 0.327 8.408 8.150 -0.115 0.000 0.414 163 G N -2.646 105.652 108.800 -0.836 0.000 2.335 163 G HA2 0.611 nan 3.960 nan 0.000 0.291 163 G HA3 0.611 nan 3.960 nan 0.000 0.291 163 G C -3.465 170.933 174.900 -0.837 0.000 1.261 163 G CA 1.146 45.829 45.100 -0.694 0.000 0.871 163 G HN -0.054 7.568 8.290 -1.113 0.000 0.491 164 Y N -5.479 114.590 120.300 -0.384 0.000 2.677 164 Y HA 0.823 nan 4.550 nan 0.000 0.334 164 Y C -3.089 172.772 175.900 -0.064 0.000 1.196 164 Y CA -2.295 55.682 58.100 -0.205 0.000 1.059 164 Y CB 2.236 40.590 38.460 -0.178 0.000 1.315 164 Y HN 0.325 8.165 8.280 -0.734 0.000 0.455 165 A N -1.039 121.849 122.820 0.113 0.000 2.318 165 A HA 0.773 nan 4.320 nan 0.000 0.317 165 A C -2.861 174.528 177.584 -0.325 0.000 1.159 165 A CA -1.811 50.171 52.037 -0.092 0.000 0.799 165 A CB 1.974 20.934 19.000 -0.066 0.000 1.194 165 A HN 0.791 9.039 8.150 0.164 0.000 0.479 166 L N 4.415 125.461 121.223 -0.294 0.000 2.305 166 L HA 0.624 nan 4.340 nan 0.000 0.284 166 L C -2.131 174.501 176.870 -0.396 0.000 1.013 166 L CA -1.650 52.975 54.840 -0.358 0.000 0.819 166 L CB 2.849 44.784 42.059 -0.206 0.000 1.227 166 L HN 0.569 8.693 8.230 -0.176 0.000 0.417 167 Y N 6.653 126.976 120.300 0.039 0.000 2.802 167 Y HA 0.327 nan 4.550 nan 0.000 0.330 167 Y C -0.541 175.365 175.900 0.011 0.000 1.193 167 Y CA -1.715 56.404 58.100 0.031 0.000 1.427 167 Y CB -1.955 36.527 38.460 0.036 0.000 1.357 167 Y HN 0.744 8.744 8.280 -0.468 0.000 0.501 168 G N 1.478 110.325 108.800 0.079 0.000 3.310 168 G HA2 0.270 nan 3.960 nan 0.000 0.176 168 G HA3 0.270 nan 3.960 nan 0.000 0.176 168 G C 0.250 175.178 174.900 0.048 0.000 1.307 168 G CA -0.884 44.243 45.100 0.045 0.000 0.935 168 G HN 0.027 8.351 8.290 0.056 0.000 0.628 169 S N 0.160 115.878 115.700 0.030 0.000 2.423 169 S HA -0.091 nan 4.470 nan 0.000 0.231 169 S C 0.174 174.793 174.600 0.032 0.000 1.014 169 S CA 1.938 60.154 58.200 0.028 0.000 0.965 169 S CB 0.383 63.594 63.200 0.020 0.000 0.785 169 S HN 0.326 8.649 8.310 0.022 0.000 0.495 170 A N 0.996 123.838 122.820 0.036 0.000 2.569 170 A HA 0.273 nan 4.320 nan 0.000 0.290 170 A C -2.038 175.582 177.584 0.060 0.000 1.136 170 A CA -0.452 51.610 52.037 0.042 0.000 0.710 170 A CB 2.492 21.512 19.000 0.032 0.000 1.303 170 A HN -0.774 7.365 8.150 0.030 0.029 0.413 171 T N 1.466 116.073 114.554 0.087 0.000 2.767 171 T HA 0.585 nan 4.350 nan 0.000 0.284 171 T C -1.764 173.028 174.700 0.154 0.000 0.973 171 T CA 0.512 62.697 62.100 0.143 0.000 0.996 171 T CB 0.351 69.362 68.868 0.239 0.000 0.927 171 T HN 0.493 8.774 8.240 0.067 0.000 0.456 172 M N 6.941 126.593 119.600 0.086 0.000 2.530 172 M HA 0.877 nan 4.480 nan 0.000 0.307 172 M C -2.808 173.510 176.300 0.030 0.000 1.161 172 M CA -1.089 54.267 55.300 0.094 0.000 0.903 172 M CB 4.316 36.886 32.600 -0.050 0.000 1.711 172 M HN 0.463 8.746 8.290 -0.011 0.000 0.451 173 L N 4.612 125.841 121.223 0.009 0.000 2.349 173 L HA 0.763 nan 4.340 nan 0.000 0.278 173 L C -2.476 174.306 176.870 -0.146 0.000 0.996 173 L CA -1.020 53.711 54.840 -0.182 0.000 0.825 173 L CB 3.135 44.873 42.059 -0.536 0.000 1.243 173 L HN 0.645 8.949 8.230 0.124 0.000 0.412 174 V N 7.445 127.132 119.914 -0.380 0.000 2.370 174 V HA 0.655 nan 4.120 nan 0.000 0.283 174 V C -1.836 174.104 176.094 -0.256 0.000 1.023 174 V CA -1.180 60.892 62.300 -0.380 0.000 0.857 174 V CB 0.811 32.189 31.823 -0.743 0.000 0.985 174 V HN 1.064 8.915 8.190 -0.564 0.000 0.443 175 L N 8.851 130.054 121.223 -0.033 0.000 2.333 175 L HA 0.890 nan 4.340 nan 0.000 0.280 175 L C -2.756 174.164 176.870 0.083 0.000 1.004 175 L CA -1.539 53.338 54.840 0.061 0.000 0.820 175 L CB 4.191 46.339 42.059 0.148 0.000 1.247 175 L HN 0.791 9.035 8.230 0.022 0.000 0.416 176 A N 5.903 128.788 122.820 0.108 0.000 2.355 176 A HA 0.980 nan 4.320 nan 0.000 0.317 176 A C -2.219 175.548 177.584 0.306 0.000 1.094 176 A CA -1.397 50.755 52.037 0.191 0.000 0.764 176 A CB 2.873 22.009 19.000 0.226 0.000 1.230 176 A HN 0.984 9.183 8.150 0.082 0.000 0.448 177 M N 0.961 120.739 119.600 0.297 0.000 2.843 177 M HA 0.492 nan 4.480 nan 0.000 0.273 177 M C 0.602 177.051 176.300 0.248 0.000 1.286 177 M CA -0.854 54.623 55.300 0.296 0.000 0.807 177 M CB 4.114 36.826 32.600 0.187 0.000 1.684 177 M HN 0.337 8.759 8.290 0.220 0.000 0.458 178 V N 1.692 121.734 119.914 0.213 0.000 2.453 178 V HA -0.416 nan 4.120 nan 0.000 0.252 178 V C 0.554 176.690 176.094 0.071 0.000 1.068 178 V CA 3.415 65.794 62.300 0.133 0.000 1.070 178 V CB -0.088 31.806 31.823 0.118 0.000 0.664 178 V HN 0.914 9.225 8.190 0.201 0.000 0.461 179 N N -5.538 113.210 118.700 0.080 0.000 2.398 179 N HA -0.001 nan 4.740 nan 0.000 0.188 179 N C 0.477 176.025 175.510 0.063 0.000 1.122 179 N CA -0.219 52.867 53.050 0.060 0.000 0.866 179 N CB -0.644 37.877 38.487 0.056 0.000 0.970 179 N HN -0.044 8.373 8.380 0.101 0.024 0.462 180 G N -1.174 107.666 108.800 0.066 0.000 2.347 180 G HA2 -0.180 nan 3.960 nan 0.000 0.341 180 G HA3 -0.180 nan 3.960 nan 0.000 0.341 180 G C -2.977 171.962 174.900 0.066 0.000 1.287 180 G CA -0.514 44.614 45.100 0.047 0.000 0.984 180 G HN -0.409 7.757 8.290 0.077 0.170 0.526 181 V N 0.022 119.951 119.914 0.026 0.000 2.459 181 V HA 0.617 nan 4.120 nan 0.000 0.295 181 V C -1.333 174.736 176.094 -0.042 0.000 1.029 181 V CA -1.546 60.759 62.300 0.008 0.000 0.874 181 V CB 1.792 33.606 31.823 -0.017 0.000 0.985 181 V HN 0.369 8.564 8.190 0.008 0.000 0.438 182 N N 5.531 124.180 118.700 -0.084 0.000 2.249 182 N HA 0.645 nan 4.740 nan 0.000 0.296 182 N C -1.971 173.305 175.510 -0.389 0.000 1.051 182 N CA -0.503 52.370 53.050 -0.295 0.000 0.815 182 N CB 4.700 42.898 38.487 -0.482 0.000 1.487 182 N HN 0.799 9.164 8.380 -0.026 0.000 0.475 183 C N 1.600 120.608 119.300 -0.486 0.000 2.329 183 C HA 0.863 nan 4.460 nan 0.000 0.329 183 C C -1.222 173.422 174.990 -0.577 0.000 1.275 183 C CA -0.666 58.143 59.018 -0.348 0.000 1.726 183 C CB 0.194 27.848 27.740 -0.143 0.000 2.291 183 C HN 0.496 8.450 8.230 -0.460 0.000 0.514 184 F N 3.302 123.187 119.950 -0.109 0.000 2.493 184 F HA 0.603 nan 4.527 nan 0.000 0.329 184 F C -1.697 174.199 175.800 0.159 0.000 1.126 184 F CA -1.739 56.254 58.000 -0.012 0.000 0.937 184 F CB 2.740 41.690 39.000 -0.082 0.000 1.146 184 F HN 1.069 9.336 8.300 0.121 0.106 0.442 185 M N 3.936 123.716 119.600 0.299 0.000 2.233 185 M HA 0.588 nan 4.480 nan 0.000 0.355 185 M C -1.867 174.561 176.300 0.214 0.000 1.191 185 M CA -1.476 53.964 55.300 0.232 0.000 1.101 185 M CB 2.354 35.016 32.600 0.103 0.000 1.592 185 M HN 0.715 9.137 8.290 0.220 0.000 0.461 186 L N 6.180 127.446 121.223 0.071 0.000 2.319 186 L HA 0.317 nan 4.340 nan 0.000 0.280 186 L C -1.646 175.115 176.870 -0.181 0.000 1.099 186 L CA -0.019 54.616 54.840 -0.343 0.000 0.828 186 L CB 0.998 42.721 42.059 -0.560 0.000 1.150 186 L HN 0.526 8.845 8.230 0.148 0.000 0.442 187 D N 8.050 128.337 120.400 -0.188 0.000 2.443 187 D HA 0.369 nan 4.640 nan 0.000 0.221 187 D C -0.676 175.543 176.300 -0.135 0.000 1.097 187 D CA -3.388 50.549 54.000 -0.106 0.000 0.865 187 D CB 1.791 42.552 40.800 -0.064 0.000 1.034 187 D HN 0.164 8.388 8.370 -0.244 0.000 0.511 188 P HA -0.020 nan 4.420 nan 0.000 0.233 188 P C -0.394 176.864 177.300 -0.071 0.000 1.167 188 P CA 0.713 63.753 63.100 -0.100 0.000 0.770 188 P CB 0.049 31.706 31.700 -0.073 0.000 0.837 189 A N -0.013 122.773 122.820 -0.057 0.000 1.929 189 A HA -0.134 nan 4.320 nan 0.000 0.216 189 A C 0.859 178.418 177.584 -0.042 0.000 1.176 189 A CA 1.852 53.865 52.037 -0.040 0.000 0.628 189 A CB 0.334 19.316 19.000 -0.030 0.000 0.816 189 A HN -0.002 8.282 8.150 -0.057 -0.168 0.444 190 I N -8.033 112.506 120.570 -0.052 0.000 4.147 190 I HA 0.345 nan 4.170 nan 0.000 0.329 190 I C 0.260 176.339 176.117 -0.064 0.000 1.424 190 I CA -1.023 60.250 61.300 -0.046 0.000 1.127 190 I CB 1.097 39.078 38.000 -0.032 0.000 1.128 190 I HN -0.711 7.579 8.210 -0.063 -0.118 0.417 191 G N 1.922 110.662 108.800 -0.099 0.000 2.372 191 G HA2 -0.506 nan 3.960 nan 0.000 0.297 191 G HA3 -0.506 nan 3.960 nan 0.000 0.297 191 G C -2.094 172.719 174.900 -0.145 0.000 1.005 191 G CA 0.873 45.890 45.100 -0.138 0.000 1.173 191 G HN -0.190 7.932 8.290 -0.103 0.107 0.511 192 E N -1.368 118.725 120.200 -0.178 0.000 2.308 192 E HA 0.368 nan 4.350 nan 0.000 0.275 192 E C -1.968 174.546 176.600 -0.143 0.000 0.890 192 E CA -2.056 54.285 56.400 -0.098 0.000 0.754 192 E CB 4.268 33.955 29.700 -0.021 0.000 1.207 192 E HN -0.689 7.547 8.360 -0.207 0.000 0.426 193 F N 2.771 122.726 119.950 0.008 0.000 2.411 193 F HA 0.455 nan 4.527 nan 0.000 0.350 193 F C -0.452 175.426 175.800 0.130 0.000 1.114 193 F CA -0.249 57.783 58.000 0.053 0.000 1.135 193 F CB 1.124 40.112 39.000 -0.019 0.000 1.120 193 F HN 0.370 8.814 8.300 0.239 0.000 0.495 194 I N 3.257 124.021 120.570 0.324 0.000 2.412 194 I HA 0.533 nan 4.170 nan 0.000 0.296 194 I C -1.303 174.948 176.117 0.223 0.000 0.987 194 I CA -2.731 58.712 61.300 0.238 0.000 1.180 194 I CB 1.233 39.301 38.000 0.113 0.000 1.340 194 I HN 0.877 9.256 8.210 0.282 0.000 0.455 195 L N 8.899 130.201 121.223 0.132 0.000 2.500 195 L HA -0.021 nan 4.340 nan 0.000 0.272 195 L C -0.966 175.795 176.870 -0.182 0.000 1.149 195 L CA 1.109 55.786 54.840 -0.272 0.000 0.897 195 L CB -0.062 41.836 42.059 -0.270 0.000 1.178 195 L HN 0.253 8.598 8.230 0.192 0.000 0.473 196 V N 0.511 120.293 119.914 -0.220 0.000 3.635 196 V HA 0.412 nan 4.120 nan 0.000 0.266 196 V C -0.030 175.985 176.094 -0.131 0.000 1.316 196 V CA -0.541 61.690 62.300 -0.114 0.000 1.060 196 V CB 0.614 32.408 31.823 -0.048 0.000 0.820 196 V HN 0.314 8.307 8.190 -0.329 0.000 0.447 197 D N 1.425 121.694 120.400 -0.217 0.000 2.890 197 D HA 0.242 nan 4.640 nan 0.000 0.233 197 D C -2.137 174.026 176.300 -0.228 0.000 1.306 197 D CA -0.009 53.889 54.000 -0.171 0.000 0.929 197 D CB 3.398 44.123 40.800 -0.126 0.000 1.512 197 D HN -0.488 7.677 8.370 -0.342 0.000 0.568 198 R N 3.034 123.445 120.500 -0.148 0.000 2.474 198 R HA 0.170 nan 4.340 nan 0.000 0.295 198 R C -0.914 175.346 176.300 -0.067 0.000 0.980 198 R CA -0.505 55.525 56.100 -0.117 0.000 0.934 198 R CB 1.585 31.851 30.300 -0.057 0.000 1.101 198 R HN 0.310 8.517 8.270 -0.106 0.000 0.469 199 N N 0.742 119.417 118.700 -0.041 0.000 2.669 199 N HA -0.307 nan 4.740 nan 0.000 0.266 199 N C -0.254 175.237 175.510 -0.031 0.000 1.024 199 N CA 1.035 54.075 53.050 -0.016 0.000 0.766 199 N CB -0.452 38.037 38.487 0.003 0.000 0.898 199 N HN 0.241 8.597 8.380 -0.039 0.000 0.548 200 V N -1.402 118.484 119.914 -0.046 0.000 2.763 200 V HA -0.158 nan 4.120 nan 0.000 0.306 200 V C -0.992 175.081 176.094 -0.036 0.000 1.059 200 V CA 1.084 63.356 62.300 -0.046 0.000 1.138 200 V CB 0.547 32.337 31.823 -0.055 0.000 0.940 200 V HN -0.067 7.992 8.190 -0.058 0.097 0.489 201 K N 3.767 124.146 120.400 -0.036 0.000 2.482 201 K HA 0.248 nan 4.320 nan 0.000 0.251 201 K C -1.279 175.299 176.600 -0.037 0.000 0.936 201 K CA -1.289 54.978 56.287 -0.033 0.000 0.791 201 K CB 3.351 35.834 32.500 -0.029 0.000 1.213 201 K HN -0.094 8.133 8.250 -0.040 0.000 0.428 202 I N 3.134 123.684 120.570 -0.032 0.000 2.519 202 I HA -0.007 nan 4.170 nan 0.000 0.287 202 I C -0.445 175.649 176.117 -0.037 0.000 1.047 202 I CA -0.285 60.995 61.300 -0.034 0.000 1.381 202 I CB 1.354 39.343 38.000 -0.019 0.000 1.417 202 I HN 0.289 8.482 8.210 -0.028 0.000 0.540 203 K N 8.600 128.968 120.400 -0.053 0.000 2.469 203 K HA -0.106 nan 4.320 nan 0.000 0.274 203 K C 0.335 176.916 176.600 -0.031 0.000 0.983 203 K CA 0.891 57.143 56.287 -0.058 0.000 0.974 203 K CB 0.473 32.915 32.500 -0.097 0.000 0.913 203 K HN 0.340 8.551 8.250 -0.065 0.000 0.493 204 K N 1.263 121.649 120.400 -0.023 0.000 2.057 204 K HA -0.295 nan 4.320 nan 0.000 0.207 204 K C 0.280 176.888 176.600 0.013 0.000 1.049 204 K CA 2.852 59.137 56.287 -0.003 0.000 0.931 204 K CB 0.371 32.870 32.500 -0.002 0.000 0.714 204 K HN 0.349 8.581 8.250 -0.031 0.000 0.440 205 K N -3.445 116.957 120.400 0.004 0.000 2.427 205 K HA 0.179 nan 4.320 nan 0.000 0.252 205 K C -1.348 175.237 176.600 -0.025 0.000 0.931 205 K CA -1.613 54.692 56.287 0.031 0.000 0.793 205 K CB 2.593 35.124 32.500 0.052 0.000 1.211 205 K HN -0.696 7.542 8.250 -0.019 0.000 0.426 206 G N 1.258 110.049 108.800 -0.016 0.000 2.795 206 G HA2 0.422 nan 3.960 nan 0.000 0.267 206 G HA3 0.422 nan 3.960 nan 0.000 0.267 206 G C -1.552 173.098 174.900 -0.416 0.000 1.362 206 G CA -1.628 43.389 45.100 -0.138 0.000 1.048 206 G HN 0.504 9.346 8.290 0.075 -0.507 0.547 207 S N -3.575 111.824 115.700 -0.501 0.000 3.073 207 S HA 0.119 nan 4.470 nan 0.000 0.252 207 S C -1.352 172.961 174.600 -0.479 0.000 0.953 207 S CA -0.460 57.177 58.200 -0.938 0.000 1.105 207 S CB 0.728 63.643 63.200 -0.475 0.000 1.070 207 S HN 0.153 8.314 8.310 -0.248 0.000 0.574 208 I N 1.025 121.518 120.570 -0.129 0.000 2.619 208 I HA 0.757 nan 4.170 nan 0.000 0.292 208 I C -2.193 174.125 176.117 0.336 0.000 1.100 208 I CA -0.946 60.435 61.300 0.135 0.000 1.043 208 I CB 3.956 42.035 38.000 0.131 0.000 1.239 208 I HN -0.798 7.345 8.210 -0.111 0.000 0.420 209 Y N 3.619 124.094 120.300 0.291 0.000 2.485 209 Y HA 0.751 nan 4.550 nan 0.000 0.345 209 Y C -2.525 173.505 175.900 0.217 0.000 0.998 209 Y CA -3.069 55.200 58.100 0.281 0.000 1.059 209 Y CB 2.727 41.337 38.460 0.251 0.000 1.234 209 Y HN 0.321 8.642 8.280 0.069 0.000 0.461 210 S N 1.610 117.437 115.700 0.211 0.000 2.756 210 S HA 0.400 nan 4.470 nan 0.000 0.303 210 S C -2.259 172.441 174.600 0.166 0.000 1.135 210 S CA -1.732 56.595 58.200 0.211 0.000 1.066 210 S CB 1.547 64.999 63.200 0.421 0.000 1.008 210 S HN 0.318 8.825 8.310 0.328 0.000 0.482 211 I N 3.056 123.610 120.570 -0.027 0.000 2.882 211 I HA 0.138 nan 4.170 nan 0.000 0.298 211 I C -2.653 172.967 176.117 -0.828 0.000 1.462 211 I CA -0.813 60.264 61.300 -0.371 0.000 1.000 211 I CB 4.141 42.053 38.000 -0.147 0.000 1.340 211 I HN -0.039 8.141 8.210 -0.051 0.000 0.462 212 N N 5.189 123.255 118.700 -1.056 0.000 2.448 212 N HA -0.034 nan 4.740 nan 0.000 0.250 212 N C 0.749 176.153 175.510 -0.176 0.000 1.136 212 N CA -0.622 51.970 53.050 -0.764 0.000 0.953 212 N CB -0.613 37.622 38.487 -0.421 0.000 1.251 212 N HN 0.532 8.396 8.380 -0.859 0.000 0.502 213 E N 6.413 126.547 120.200 -0.110 0.000 2.515 213 E HA -0.201 nan 4.350 nan 0.000 0.201 213 E C 1.607 178.112 176.600 -0.157 0.000 1.071 213 E CA 1.417 57.833 56.400 0.027 0.000 0.880 213 E CB -0.326 29.417 29.700 0.072 0.000 0.828 213 E HN 0.036 8.295 8.360 -0.168 0.000 0.540 214 G N -0.380 108.245 108.800 -0.292 0.000 2.559 214 G HA2 -0.144 nan 3.960 nan 0.000 0.216 214 G HA3 -0.144 nan 3.960 nan 0.000 0.216 214 G C 0.414 175.005 174.900 -0.514 0.000 1.126 214 G CA 1.144 46.009 45.100 -0.392 0.000 0.778 214 G HN -0.080 8.233 8.290 -0.308 -0.208 0.543 215 Y N -1.061 119.043 120.300 -0.326 0.000 2.493 215 Y HA 0.131 nan 4.550 nan 0.000 0.275 215 Y C 0.495 175.709 175.900 -1.143 0.000 1.183 215 Y CA -2.220 55.570 58.100 -0.518 0.000 1.258 215 Y CB -1.291 36.973 38.460 -0.326 0.000 1.108 215 Y HN -0.686 7.327 8.280 -0.352 0.056 0.521 216 A N 1.216 123.479 122.820 -0.929 0.000 1.940 216 A HA -0.461 nan 4.320 nan 0.000 0.221 216 A C 1.791 179.054 177.584 -0.536 0.000 1.190 216 A CA 3.735 55.244 52.037 -0.879 0.000 0.647 216 A CB -0.834 17.986 19.000 -0.301 0.000 0.821 216 A HN -0.095 7.527 8.150 -0.578 0.182 0.457 217 K N -2.001 118.203 120.400 -0.327 0.000 2.281 217 K HA -0.239 nan 4.320 nan 0.000 0.203 217 K C 1.232 177.751 176.600 -0.134 0.000 1.046 217 K CA 2.320 58.506 56.287 -0.168 0.000 0.938 217 K CB -0.064 32.371 32.500 -0.108 0.000 0.737 217 K HN 0.166 8.223 8.250 -0.305 0.009 0.458 218 E N -3.728 116.354 120.200 -0.197 0.000 2.498 218 E HA 0.026 nan 4.350 nan 0.000 0.203 218 E C -0.312 176.332 176.600 0.073 0.000 1.013 218 E CA -0.784 55.581 56.400 -0.058 0.000 0.927 218 E CB 1.021 30.709 29.700 -0.019 0.000 1.012 218 E HN -0.264 7.720 8.360 -0.350 0.166 0.482 219 F N 0.744 120.694 119.950 0.001 0.000 2.459 219 F HA -0.049 nan 4.527 nan 0.000 0.346 219 F C 0.962 176.742 175.800 -0.034 0.000 1.128 219 F CA -1.266 56.720 58.000 -0.024 0.000 1.268 219 F CB 0.437 39.416 39.000 -0.035 0.000 1.161 219 F HN -0.574 7.486 8.300 -0.218 0.109 0.583 220 D N 2.041 122.537 120.400 0.160 0.000 2.371 220 D HA 0.205 nan 4.640 nan 0.000 0.242 220 D C -0.880 175.395 176.300 -0.042 0.000 1.218 220 D CA -1.374 52.652 54.000 0.044 0.000 0.945 220 D CB -0.801 40.019 40.800 0.034 0.000 1.137 220 D HN 0.014 8.474 8.370 0.149 0.000 0.464 221 P HA -0.245 nan 4.420 nan 0.000 0.215 221 P C 0.512 177.550 177.300 -0.437 0.000 1.153 221 P CA 2.798 65.810 63.100 -0.146 0.000 0.853 221 P CB -0.006 31.716 31.700 0.036 0.000 0.788 222 A N -1.897 120.466 122.820 -0.761 0.000 1.877 222 A HA -0.258 nan 4.320 nan 0.000 0.216 222 A C 2.288 179.522 177.584 -0.583 0.000 1.186 222 A CA 3.064 54.528 52.037 -0.956 0.000 0.620 222 A CB -0.889 17.214 19.000 -1.495 0.000 0.822 222 A HN -0.491 7.336 8.150 -0.664 -0.075 0.443 223 I N -2.489 117.774 120.570 -0.512 0.000 2.163 223 I HA -0.529 nan 4.170 nan 0.000 0.243 223 I C 2.020 178.027 176.117 -0.183 0.000 1.085 223 I CA 3.201 64.296 61.300 -0.342 0.000 1.347 223 I CB -1.355 36.373 38.000 -0.454 0.000 1.044 223 I HN 0.086 8.302 8.210 -0.554 -0.338 0.408 224 T N 1.643 116.138 114.554 -0.099 0.000 2.759 224 T HA -0.367 nan 4.350 nan 0.000 0.269 224 T C 1.987 176.663 174.700 -0.040 0.000 1.042 224 T CA 5.156 67.262 62.100 0.010 0.000 1.140 224 T CB -0.685 68.215 68.868 0.054 0.000 0.864 224 T HN -0.261 7.909 8.240 -0.116 0.000 0.455 225 E N 1.763 121.913 120.200 -0.082 0.000 2.072 225 E HA -0.322 nan 4.350 nan 0.000 0.190 225 E C 1.635 178.191 176.600 -0.073 0.000 0.982 225 E CA 2.947 59.314 56.400 -0.055 0.000 0.803 225 E CB 0.016 29.699 29.700 -0.029 0.000 0.755 225 E HN -0.312 7.865 8.360 -0.149 0.094 0.453 226 Y N 0.692 120.866 120.300 -0.211 0.000 2.097 226 Y HA -0.414 nan 4.550 nan 0.000 0.282 226 Y C 2.066 177.798 175.900 -0.280 0.000 1.152 226 Y CA 3.505 61.466 58.100 -0.231 0.000 1.136 226 Y CB 0.031 38.341 38.460 -0.250 0.000 0.975 226 Y HN -0.125 8.138 8.280 -0.028 0.000 0.498 227 I N -2.154 118.214 120.570 -0.336 0.000 2.163 227 I HA -0.681 nan 4.170 nan 0.000 0.243 227 I C 2.180 178.060 176.117 -0.394 0.000 1.085 227 I CA 3.859 64.866 61.300 -0.489 0.000 1.347 227 I CB -0.355 37.511 38.000 -0.223 0.000 1.044 227 I HN -0.019 8.114 8.210 -0.127 0.000 0.408 228 Q N -1.901 117.790 119.800 -0.181 0.000 2.170 228 Q HA -0.316 nan 4.340 nan 0.000 0.203 228 Q C 2.303 178.269 176.000 -0.056 0.000 0.976 228 Q CA 2.747 58.535 55.803 -0.026 0.000 0.858 228 Q CB -0.765 27.980 28.738 0.011 0.000 0.907 228 Q HN -0.516 7.670 8.270 -0.140 0.000 0.433 229 R N -2.122 118.246 120.500 -0.219 0.000 2.148 229 R HA -0.281 nan 4.340 nan 0.000 0.227 229 R C 0.665 176.743 176.300 -0.369 0.000 1.103 229 R CA 2.717 58.669 56.100 -0.247 0.000 0.983 229 R CB -0.077 30.046 30.300 -0.294 0.000 0.874 229 R HN -0.321 7.680 8.270 -0.265 0.110 0.451 230 K N -3.309 116.741 120.400 -0.583 0.000 2.228 230 K HA -0.047 nan 4.320 nan 0.000 0.202 230 K C 1.710 178.092 176.600 -0.364 0.000 1.051 230 K CA 1.513 57.405 56.287 -0.658 0.000 0.960 230 K CB 0.027 31.942 32.500 -0.976 0.000 0.743 230 K HN -0.517 7.195 8.250 -0.645 0.151 0.458 231 K N -1.462 118.745 120.400 -0.322 0.000 2.166 231 K HA -0.065 nan 4.320 nan 0.000 0.201 231 K C 0.990 177.198 176.600 -0.653 0.000 1.052 231 K CA 2.483 58.518 56.287 -0.419 0.000 0.969 231 K CB 1.022 33.270 32.500 -0.421 0.000 0.761 231 K HN -0.689 7.276 8.250 -0.302 0.104 0.459 232 F N -0.432 119.453 119.950 -0.108 0.000 2.550 232 F HA 0.346 nan 4.527 nan 0.000 0.348 232 F C -2.214 173.530 175.800 -0.093 0.000 1.219 232 F CA -3.189 54.766 58.000 -0.076 0.000 1.203 232 F CB 0.185 39.147 39.000 -0.063 0.000 1.436 232 F HN -0.205 8.123 8.300 0.048 0.000 0.541 233 P HA 0.207 nan 4.420 nan 0.000 0.271 233 P C -1.922 175.390 177.300 0.020 0.000 1.226 233 P CA -1.650 61.438 63.100 -0.020 0.000 0.765 233 P CB -0.260 31.419 31.700 -0.034 0.000 0.835 234 P HA -0.227 nan 4.420 nan 0.000 0.214 234 P C -0.928 176.381 177.300 0.015 0.000 1.169 234 P CA 1.507 64.614 63.100 0.011 0.000 0.908 234 P CB 0.229 31.928 31.700 -0.001 0.000 0.791 235 D N -2.050 118.356 120.400 0.011 0.000 2.348 235 D HA -0.141 nan 4.640 nan 0.000 0.259 235 D C -1.042 175.270 176.300 0.019 0.000 1.296 235 D CA -0.777 53.232 54.000 0.015 0.000 0.931 235 D CB -0.659 40.150 40.800 0.015 0.000 1.067 235 D HN 0.100 8.473 8.370 0.005 0.000 0.503 236 N N 3.572 122.286 118.700 0.023 0.000 2.453 236 N HA -0.308 nan 4.740 nan 0.000 0.302 236 N C -0.896 174.628 175.510 0.024 0.000 1.241 236 N CA 0.683 53.748 53.050 0.026 0.000 1.129 236 N CB -0.101 38.403 38.487 0.028 0.000 1.482 236 N HN 0.107 8.500 8.380 0.021 0.000 0.494 237 S N 0.935 116.651 115.700 0.026 0.000 2.767 237 S HA 0.225 nan 4.470 nan 0.000 0.300 237 S C -1.420 173.202 174.600 0.037 0.000 1.123 237 S CA -1.137 57.083 58.200 0.034 0.000 0.992 237 S CB 2.611 65.839 63.200 0.047 0.000 1.138 237 S HN 0.015 8.323 8.310 0.023 0.015 0.550 238 A N 0.917 123.768 122.820 0.051 0.000 2.488 238 A HA 0.171 nan 4.320 nan 0.000 0.249 238 A C -1.636 176.005 177.584 0.095 0.000 1.083 238 A CA -1.431 50.639 52.037 0.055 0.000 0.768 238 A CB -0.925 18.107 19.000 0.053 0.000 1.017 238 A HN 0.146 8.329 8.150 0.055 0.000 0.496 239 P HA 0.060 nan 4.420 nan 0.000 0.272 239 P C -1.509 175.942 177.300 0.251 0.000 1.230 239 P CA -0.517 62.624 63.100 0.068 0.000 0.788 239 P CB 0.573 32.246 31.700 -0.045 0.000 0.949 240 Y N -0.240 120.081 120.300 0.036 0.000 2.336 240 Y HA -0.086 nan 4.550 nan 0.000 0.331 240 Y C 1.056 177.038 175.900 0.136 0.000 1.211 240 Y CA -0.028 58.143 58.100 0.119 0.000 1.346 240 Y CB 0.630 39.219 38.460 0.214 0.000 1.271 240 Y HN -0.063 8.364 8.280 0.245 0.000 0.538 241 G N 0.892 109.806 108.800 0.192 0.000 2.539 241 G HA2 0.068 nan 3.960 nan 0.000 0.258 241 G HA3 0.068 nan 3.960 nan 0.000 0.258 241 G C -2.442 172.458 174.900 0.000 0.000 1.202 241 G CA -0.457 44.691 45.100 0.080 0.000 0.851 241 G HN 0.475 8.836 8.290 0.119 0.000 0.556 242 A N 1.087 123.834 122.820 -0.122 0.000 2.355 242 A HA 0.876 nan 4.320 nan 0.000 0.324 242 A C -1.401 176.076 177.584 -0.179 0.000 1.117 242 A CA -0.762 51.054 52.037 -0.369 0.000 0.785 242 A CB 2.178 20.865 19.000 -0.521 0.000 1.254 242 A HN 0.052 8.163 8.150 -0.065 0.000 0.453 243 R N 1.614 122.031 120.500 -0.139 0.000 2.566 243 R HA 0.231 nan 4.340 nan 0.000 0.271 243 R C -2.437 173.947 176.300 0.140 0.000 1.071 243 R CA -0.723 55.375 56.100 -0.004 0.000 0.915 243 R CB 3.846 34.142 30.300 -0.006 0.000 1.228 243 R HN 0.109 8.246 8.270 -0.221 0.000 0.449 244 Y N 1.462 121.762 120.300 -0.001 0.000 2.412 244 Y HA 0.066 nan 4.550 nan 0.000 0.339 244 Y C -1.131 174.811 175.900 0.070 0.000 1.151 244 Y CA -0.136 58.004 58.100 0.065 0.000 1.355 244 Y CB 0.320 38.814 38.460 0.057 0.000 1.120 244 Y HN -0.249 8.112 8.280 0.134 0.000 0.529 245 V N 5.451 125.257 119.914 -0.180 0.000 2.490 245 V HA -0.184 nan 4.120 nan 0.000 0.250 245 V C 0.602 176.564 176.094 -0.220 0.000 1.061 245 V CA 2.100 64.309 62.300 -0.151 0.000 1.064 245 V CB -0.044 31.708 31.823 -0.118 0.000 0.670 245 V HN 0.500 8.982 8.190 -0.145 -0.380 0.461 246 G N -1.802 106.683 108.800 -0.525 0.000 2.132 246 G HA2 -0.381 nan 3.960 nan 0.000 0.234 246 G HA3 -0.381 nan 3.960 nan 0.000 0.234 246 G C -1.222 173.594 174.900 -0.141 0.000 0.989 246 G CA -0.155 44.739 45.100 -0.343 0.000 0.676 246 G HN -0.284 7.689 8.290 -0.873 -0.207 0.522 247 S N 0.102 115.699 115.700 -0.171 0.000 2.789 247 S HA 0.281 nan 4.470 nan 0.000 0.286 247 S C -0.008 174.489 174.600 -0.171 0.000 1.153 247 S CA -2.118 56.020 58.200 -0.103 0.000 1.084 247 S CB 0.747 63.900 63.200 -0.079 0.000 1.036 247 S HN -0.851 7.436 8.310 -0.249 -0.127 0.484 248 M N 7.778 127.287 119.600 -0.152 0.000 2.089 248 M HA -0.449 nan 4.480 nan 0.000 0.257 248 M C 0.540 176.583 176.300 -0.428 0.000 1.071 248 M CA 4.693 59.801 55.300 -0.319 0.000 1.096 248 M CB 0.017 32.498 32.600 -0.198 0.000 1.330 248 M HN 0.704 8.953 8.290 -0.069 0.000 0.403 249 V N -2.569 117.146 119.914 -0.333 0.000 2.332 249 V HA -0.462 nan 4.120 nan 0.000 0.248 249 V C 1.733 177.610 176.094 -0.361 0.000 1.055 249 V CA 3.952 65.982 62.300 -0.449 0.000 1.038 249 V CB -1.715 29.898 31.823 -0.351 0.000 0.651 249 V HN -0.088 7.964 8.190 -0.231 0.000 0.450 250 A N -0.871 121.812 122.820 -0.229 0.000 1.873 250 A HA -0.327 nan 4.320 nan 0.000 0.215 250 A C 2.053 179.556 177.584 -0.136 0.000 1.186 250 A CA 3.327 55.285 52.037 -0.132 0.000 0.616 250 A CB -0.845 18.094 19.000 -0.101 0.000 0.823 250 A HN -0.430 7.580 8.150 -0.212 0.012 0.442 251 D N -0.914 119.346 120.400 -0.233 0.000 2.117 251 D HA -0.204 nan 4.640 nan 0.000 0.198 251 D C 2.588 178.721 176.300 -0.277 0.000 0.982 251 D CA 3.875 57.745 54.000 -0.217 0.000 0.828 251 D CB 0.032 40.700 40.800 -0.221 0.000 0.967 251 D HN -0.187 8.017 8.370 -0.277 0.000 0.464 252 V N -0.040 119.581 119.914 -0.488 0.000 2.515 252 V HA -0.338 nan 4.120 nan 0.000 0.250 252 V C 1.684 177.660 176.094 -0.196 0.000 1.058 252 V CA 4.419 66.487 62.300 -0.386 0.000 1.064 252 V CB -0.674 30.855 31.823 -0.489 0.000 0.675 252 V HN 0.693 8.412 8.190 -0.600 0.110 0.461 253 H N 0.311 119.227 119.070 -0.257 0.000 2.428 253 H HA -0.209 nan 4.556 nan 0.000 0.296 253 H C 1.846 177.174 175.328 0.001 0.000 1.062 253 H CA 3.789 59.797 56.048 -0.067 0.000 1.350 253 H CB 0.296 30.039 29.762 -0.031 0.000 1.403 253 H HN 0.054 8.115 8.280 -0.196 0.101 0.533 254 R N -1.372 119.094 120.500 -0.056 0.000 2.115 254 R HA -0.223 nan 4.340 nan 0.000 0.226 254 R C 2.109 178.414 176.300 0.009 0.000 1.100 254 R CA 3.396 59.480 56.100 -0.027 0.000 0.980 254 R CB -0.091 30.209 30.300 0.001 0.000 0.875 254 R HN -0.264 7.990 8.270 -0.025 0.000 0.445 255 T N 3.019 117.575 114.554 0.002 0.000 2.701 255 T HA -0.223 nan 4.350 nan 0.000 0.263 255 T C 2.390 177.093 174.700 0.006 0.000 1.040 255 T CA 4.536 66.666 62.100 0.049 0.000 1.147 255 T CB -0.565 68.346 68.868 0.072 0.000 0.865 255 T HN -0.433 7.691 8.240 -0.029 0.099 0.426 256 L N 0.802 121.995 121.223 -0.050 0.000 2.042 256 L HA -0.274 nan 4.340 nan 0.000 0.210 256 L C 1.129 177.945 176.870 -0.091 0.000 1.076 256 L CA 3.240 58.043 54.840 -0.062 0.000 0.749 256 L CB -0.107 41.917 42.059 -0.059 0.000 0.893 256 L HN -0.181 8.008 8.230 -0.069 0.000 0.432 257 V N -2.954 116.869 119.914 -0.151 0.000 2.446 257 V HA -0.201 nan 4.120 nan 0.000 0.244 257 V C 1.050 177.143 176.094 -0.001 0.000 1.039 257 V CA 3.118 65.352 62.300 -0.109 0.000 1.045 257 V CB 0.146 31.850 31.823 -0.198 0.000 0.681 257 V HN -0.631 7.414 8.190 -0.213 0.017 0.459 258 Y N -2.322 117.924 120.300 -0.089 0.000 2.498 258 Y HA 0.043 nan 4.550 nan 0.000 0.259 258 Y C -1.130 174.741 175.900 -0.047 0.000 1.086 258 Y CA 0.402 58.467 58.100 -0.058 0.000 1.287 258 Y CB 3.664 42.095 38.460 -0.048 0.000 1.146 258 Y HN -0.136 8.096 8.280 0.095 0.105 0.523 259 G N -3.481 105.312 108.800 -0.011 0.000 2.612 259 G HA2 -0.359 nan 3.960 nan 0.000 0.686 259 G HA3 -0.359 nan 3.960 nan 0.000 0.686 259 G C -1.305 173.631 174.900 0.061 0.000 1.274 259 G CA -0.569 44.509 45.100 -0.036 0.000 0.849 259 G HN -0.516 7.684 8.290 0.038 0.113 0.595 260 G N -1.173 107.670 108.800 0.072 0.000 2.342 260 G HA2 -0.207 nan 3.960 nan 0.000 0.220 260 G HA3 -0.207 nan 3.960 nan 0.000 0.220 260 G C -2.895 172.132 174.900 0.212 0.000 1.243 260 G CA -0.345 44.850 45.100 0.158 0.000 1.083 260 G HN 0.017 8.336 8.290 0.050 0.000 0.500 261 I N -0.332 120.409 120.570 0.285 0.000 2.656 261 I HA 0.926 nan 4.170 nan 0.000 0.292 261 I C -2.987 173.321 176.117 0.318 0.000 1.144 261 I CA -2.299 59.166 61.300 0.274 0.000 1.038 261 I CB 3.692 41.858 38.000 0.276 0.000 1.244 261 I HN -0.249 8.152 8.210 0.317 0.000 0.420 262 F N 8.784 128.822 119.950 0.147 0.000 2.495 262 F HA 0.869 nan 4.527 nan 0.000 0.327 262 F C -2.631 173.257 175.800 0.147 0.000 1.103 262 F CA -2.368 55.729 58.000 0.162 0.000 0.949 262 F CB 4.009 43.086 39.000 0.127 0.000 1.142 262 F HN 0.638 9.129 8.300 0.318 0.000 0.457 263 M N 6.073 125.246 119.600 -0.712 0.000 2.386 263 M HA 0.461 nan 4.480 nan 0.000 0.293 263 M C -2.351 173.582 176.300 -0.611 0.000 1.120 263 M CA -0.493 54.497 55.300 -0.518 0.000 0.909 263 M CB 3.910 36.346 32.600 -0.274 0.000 1.661 263 M HN 0.702 8.509 8.290 -0.805 0.000 0.452 264 Y N 3.264 123.336 120.300 -0.380 0.000 2.516 264 Y HA 0.404 nan 4.550 nan 0.000 0.329 264 Y C -3.012 172.824 175.900 -0.107 0.000 1.095 264 Y CA -2.479 55.512 58.100 -0.181 0.000 1.213 264 Y CB 1.993 40.427 38.460 -0.044 0.000 1.109 264 Y HN 0.613 8.812 8.280 -0.135 0.000 0.630 265 P HA 0.079 nan 4.420 nan 0.000 0.275 265 P C -1.943 175.390 177.300 0.055 0.000 1.266 265 P CA -0.780 62.306 63.100 -0.024 0.000 0.793 265 P CB 0.968 32.580 31.700 -0.148 0.000 1.074 266 A N -1.681 121.170 122.820 0.052 0.000 2.388 266 A HA 0.059 nan 4.320 nan 0.000 0.257 266 A C -1.310 176.309 177.584 0.058 0.000 1.095 266 A CA 0.036 52.108 52.037 0.058 0.000 0.791 266 A CB 0.848 19.873 19.000 0.043 0.000 1.029 266 A HN 0.169 8.343 8.150 0.040 0.000 0.489 267 N N 1.696 120.414 118.700 0.030 0.000 3.600 267 N HA 0.418 nan 4.740 nan 0.000 0.351 267 N C -0.136 175.377 175.510 0.005 0.000 1.614 267 N CA -0.594 52.469 53.050 0.021 0.000 0.664 267 N CB 1.377 39.815 38.487 -0.081 0.000 2.485 267 N HN 0.237 8.527 8.380 0.020 0.102 0.629 268 K N -1.198 119.196 120.400 -0.009 0.000 2.121 268 K HA -0.060 nan 4.320 nan 0.000 0.203 268 K C 1.128 177.729 176.600 0.003 0.000 1.041 268 K CA 1.419 57.710 56.287 0.006 0.000 0.969 268 K CB 0.630 33.140 32.500 0.016 0.000 0.799 268 K HN -0.154 8.300 8.250 -0.023 -0.218 0.456 269 K N -1.603 118.793 120.400 -0.007 0.000 2.360 269 K HA -0.119 nan 4.320 nan 0.000 0.201 269 K C -0.090 176.513 176.600 0.006 0.000 1.046 269 K CA 1.547 57.841 56.287 0.011 0.000 0.945 269 K CB 0.258 32.781 32.500 0.037 0.000 0.750 269 K HN -0.406 8.015 8.250 -0.024 -0.185 0.464 270 S N -1.828 113.866 115.700 -0.010 0.000 2.356 270 S HA 0.432 nan 4.470 nan 0.000 0.171 270 S C -2.038 172.571 174.600 0.015 0.000 1.399 270 S CA -2.611 55.595 58.200 0.010 0.000 1.225 270 S CB 0.563 63.784 63.200 0.034 0.000 1.271 270 S HN -0.121 8.395 8.310 -0.029 -0.223 0.427 271 P HA 0.010 nan 4.420 nan 0.000 0.225 271 P C -0.205 177.106 177.300 0.018 0.000 1.148 271 P CA 1.449 64.559 63.100 0.018 0.000 0.779 271 P CB 0.228 31.937 31.700 0.016 0.000 0.780 272 K N -2.964 117.445 120.400 0.015 0.000 2.506 272 K HA 0.147 nan 4.320 nan 0.000 0.204 272 K C -0.869 175.739 176.600 0.012 0.000 1.045 272 K CA -0.631 55.662 56.287 0.009 0.000 1.074 272 K CB 0.581 33.081 32.500 -0.000 0.000 0.842 272 K HN -0.536 7.666 8.250 0.014 0.057 0.514 273 G N -1.209 107.613 108.800 0.036 0.000 2.707 273 G HA2 -0.342 nan 3.960 nan 0.000 0.686 273 G HA3 -0.342 nan 3.960 nan 0.000 0.686 273 G C -1.742 173.147 174.900 -0.019 0.000 1.315 273 G CA -0.380 44.756 45.100 0.060 0.000 0.832 273 G HN -0.613 7.527 8.290 0.042 0.175 0.573 274 K N -0.173 120.136 120.400 -0.152 0.000 2.214 274 K HA -0.022 nan 4.320 nan 0.000 0.201 274 K C 0.410 176.867 176.600 -0.239 0.000 1.049 274 K CA 0.866 57.012 56.287 -0.234 0.000 0.978 274 K CB 0.769 32.997 32.500 -0.453 0.000 0.842 274 K HN 0.159 8.271 8.250 -0.230 0.000 0.474 275 L N 0.247 121.275 121.223 -0.325 0.000 2.513 275 L HA -0.069 nan 4.340 nan 0.000 0.272 275 L C -0.477 176.311 176.870 -0.138 0.000 1.187 275 L CA 0.276 54.999 54.840 -0.194 0.000 0.895 275 L CB -0.317 41.657 42.059 -0.141 0.000 1.147 275 L HN -0.249 7.701 8.230 -0.467 0.000 0.483 276 R N 2.946 123.348 120.500 -0.163 0.000 2.490 276 R HA 0.067 nan 4.340 nan 0.000 0.280 276 R C 0.427 176.550 176.300 -0.294 0.000 1.077 276 R CA -0.325 55.610 56.100 -0.275 0.000 1.065 276 R CB -0.035 29.946 30.300 -0.531 0.000 1.003 276 R HN 0.233 8.753 8.270 -0.132 -0.330 0.470 277 L N 5.392 126.469 121.223 -0.243 0.000 2.005 277 L HA -0.182 nan 4.340 nan 0.000 0.207 277 L C 0.839 177.612 176.870 -0.161 0.000 1.072 277 L CA 3.683 58.430 54.840 -0.154 0.000 0.744 277 L CB 0.151 42.156 42.059 -0.091 0.000 0.895 277 L HN 0.348 8.446 8.230 -0.221 0.000 0.433 278 L N -3.448 117.631 121.223 -0.240 0.000 2.046 278 L HA -0.339 nan 4.340 nan 0.000 0.208 278 L C 0.599 177.460 176.870 -0.014 0.000 1.077 278 L CA 2.959 57.747 54.840 -0.088 0.000 0.747 278 L CB 0.068 42.129 42.059 0.003 0.000 0.896 278 L HN -0.041 8.002 8.230 -0.312 0.000 0.432 279 Y N -11.277 109.043 120.300 0.032 0.000 2.612 279 Y HA 0.139 nan 4.550 nan 0.000 0.250 279 Y C -1.144 174.766 175.900 0.017 0.000 1.175 279 Y CA -1.987 56.128 58.100 0.025 0.000 1.205 279 Y CB -0.173 38.291 38.460 0.006 0.000 1.201 279 Y HN -0.519 7.177 8.280 -0.974 0.000 0.532 280 E N -1.186 119.007 120.200 -0.011 0.000 3.701 280 E HA 0.090 nan 4.350 nan 0.000 0.206 280 E C 1.298 177.887 176.600 -0.018 0.000 1.229 280 E CA 1.037 57.441 56.400 0.006 0.000 1.573 280 E CB 2.125 31.819 29.700 -0.009 0.000 1.449 280 E HN -0.638 7.638 8.360 -0.141 0.000 0.618 281 C N 0.918 120.194 119.300 -0.040 0.000 2.453 281 C HA -0.209 nan 4.460 nan 0.000 0.277 281 C C 1.784 176.784 174.990 0.018 0.000 1.262 281 C CA 4.730 63.747 59.018 -0.001 0.000 1.718 281 C CB -1.043 26.692 27.740 -0.008 0.000 2.031 281 C HN 0.430 8.606 8.230 -0.090 0.000 0.480 282 N N 0.348 119.055 118.700 0.011 0.000 2.043 282 N HA -0.179 nan 4.740 nan 0.000 0.193 282 N C -1.067 174.474 175.510 0.052 0.000 1.037 282 N CA 4.831 57.908 53.050 0.044 0.000 0.851 282 N CB -1.633 36.889 38.487 0.059 0.000 1.027 282 N HN 0.131 8.400 8.380 -0.016 0.102 0.422 283 P HA -0.245 nan 4.420 nan 0.000 0.216 283 P C 1.274 178.607 177.300 0.055 0.000 1.150 283 P CA 3.136 66.223 63.100 -0.023 0.000 0.843 283 P CB -0.227 31.427 31.700 -0.076 0.000 0.787 284 M N -4.190 115.437 119.600 0.045 0.000 2.288 284 M HA -0.121 nan 4.480 nan 0.000 0.266 284 M C 2.090 178.434 176.300 0.072 0.000 1.072 284 M CA 1.431 56.762 55.300 0.052 0.000 1.132 284 M CB -1.207 31.385 32.600 -0.014 0.000 1.386 284 M HN -0.739 7.552 8.290 0.023 0.013 0.432 285 A N 0.425 123.291 122.820 0.078 0.000 1.929 285 A HA -0.227 nan 4.320 nan 0.000 0.216 285 A C 1.725 179.352 177.584 0.072 0.000 1.176 285 A CA 3.050 55.129 52.037 0.070 0.000 0.628 285 A CB -1.037 18.003 19.000 0.068 0.000 0.816 285 A HN 0.167 8.272 8.150 0.072 0.088 0.444 286 Y N -0.420 119.880 120.300 -0.000 0.000 2.145 286 Y HA -0.523 nan 4.550 nan 0.000 0.286 286 Y C 1.896 177.795 175.900 -0.001 0.000 1.145 286 Y CA 4.641 62.737 58.100 -0.006 0.000 1.148 286 Y CB 0.263 38.704 38.460 -0.031 0.000 0.981 286 Y HN 0.164 8.572 8.280 0.213 0.000 0.507 287 V N -0.261 119.740 119.914 0.145 0.000 2.255 287 V HA -0.571 nan 4.120 nan 0.000 0.247 287 V C 2.292 178.389 176.094 0.005 0.000 1.051 287 V CA 4.674 67.023 62.300 0.082 0.000 1.018 287 V CB -0.797 31.113 31.823 0.146 0.000 0.641 287 V HN -0.236 8.082 8.190 0.213 0.000 0.445 288 M N -2.250 117.363 119.600 0.022 0.000 2.080 288 M HA -0.469 nan 4.480 nan 0.000 0.260 288 M C 2.361 178.638 176.300 -0.038 0.000 1.068 288 M CA 2.612 57.915 55.300 0.004 0.000 1.109 288 M CB -1.326 31.289 32.600 0.025 0.000 1.342 288 M HN -0.069 8.252 8.290 0.051 0.000 0.405 289 E N -0.567 119.588 120.200 -0.075 0.000 2.077 289 E HA -0.347 nan 4.350 nan 0.000 0.193 289 E C 3.042 179.556 176.600 -0.144 0.000 0.989 289 E CA 3.176 59.511 56.400 -0.108 0.000 0.800 289 E CB -0.282 29.339 29.700 -0.132 0.000 0.746 289 E HN 0.271 8.481 8.360 -0.069 0.108 0.452 290 K N -2.454 117.817 120.400 -0.215 0.000 2.362 290 K HA -0.154 nan 4.320 nan 0.000 0.200 290 K C 0.550 177.096 176.600 -0.089 0.000 1.046 290 K CA 1.362 57.542 56.287 -0.179 0.000 0.952 290 K CB -0.501 31.870 32.500 -0.214 0.000 0.753 290 K HN -0.011 8.073 8.250 -0.275 0.000 0.466 291 A N -5.414 117.365 122.820 -0.067 0.000 2.275 291 A HA 0.164 nan 4.320 nan 0.000 0.212 291 A C -0.114 177.449 177.584 -0.035 0.000 1.201 291 A CA -0.197 51.816 52.037 -0.040 0.000 0.843 291 A CB 0.204 19.188 19.000 -0.026 0.000 0.873 291 A HN -0.833 7.111 8.150 -0.074 0.162 0.492 292 G N -3.606 105.169 108.800 -0.041 0.000 2.130 292 G HA2 -0.299 nan 3.960 nan 0.000 0.216 292 G HA3 -0.299 nan 3.960 nan 0.000 0.216 292 G C -0.314 174.575 174.900 -0.019 0.000 0.999 292 G CA -0.251 44.831 45.100 -0.030 0.000 0.686 292 G HN -0.323 7.749 8.290 -0.056 0.185 0.515 293 G N -0.573 108.216 108.800 -0.018 0.000 2.705 293 G HA2 0.751 nan 3.960 nan 0.000 0.299 293 G HA3 0.751 nan 3.960 nan 0.000 0.299 293 G C -1.871 173.026 174.900 -0.003 0.000 1.315 293 G CA -1.264 43.835 45.100 -0.002 0.000 1.045 293 G HN -0.147 8.127 8.290 -0.027 0.000 0.517 294 L N -1.305 119.923 121.223 0.009 0.000 2.333 294 L HA 0.321 nan 4.340 nan 0.000 0.269 294 L C -1.662 175.217 176.870 0.016 0.000 1.010 294 L CA -0.922 53.921 54.840 0.004 0.000 0.818 294 L CB 3.590 45.650 42.059 0.001 0.000 1.306 294 L HN -0.035 8.207 8.230 0.019 0.000 0.430 295 A N 0.021 122.847 122.820 0.011 0.000 2.599 295 A HA 0.538 nan 4.320 nan 0.000 0.281 295 A C -2.047 175.539 177.584 0.003 0.000 1.137 295 A CA -0.502 51.549 52.037 0.023 0.000 0.767 295 A CB 1.777 20.798 19.000 0.035 0.000 1.266 295 A HN 0.063 8.214 8.150 0.001 0.000 0.420 296 T N 4.141 118.686 114.554 -0.014 0.000 2.926 296 T HA 0.649 nan 4.350 nan 0.000 0.289 296 T C -0.672 173.987 174.700 -0.067 0.000 1.054 296 T CA -1.839 60.231 62.100 -0.049 0.000 1.015 296 T CB 3.158 71.978 68.868 -0.080 0.000 1.167 296 T HN 0.607 8.843 8.240 -0.006 0.000 0.526 297 T N 3.699 118.190 114.554 -0.104 0.000 3.044 297 T HA 0.352 nan 4.350 nan 0.000 0.250 297 T C 0.163 174.710 174.700 -0.255 0.000 1.081 297 T CA 0.225 62.251 62.100 -0.124 0.000 1.040 297 T CB 0.602 69.410 68.868 -0.101 0.000 0.962 297 T HN 0.591 8.661 8.240 -0.107 0.106 0.506 298 G N -0.020 108.564 108.800 -0.360 0.000 2.424 298 G HA2 -0.213 nan 3.960 nan 0.000 0.207 298 G HA3 -0.213 nan 3.960 nan 0.000 0.207 298 G C 0.386 174.925 174.900 -0.602 0.000 1.061 298 G CA 0.697 45.318 45.100 -0.798 0.000 0.657 298 G HN -0.089 7.987 8.290 -0.251 0.064 0.508 299 K N 0.563 120.744 120.400 -0.364 0.000 2.308 299 K HA 0.112 nan 4.320 nan 0.000 0.197 299 K C -0.354 176.168 176.600 -0.130 0.000 1.049 299 K CA 0.273 56.434 56.287 -0.209 0.000 0.991 299 K CB 0.465 32.877 32.500 -0.146 0.000 0.836 299 K HN 0.167 8.145 8.250 -0.327 0.076 0.500 300 E N -3.871 116.256 120.200 -0.121 0.000 2.423 300 E HA 0.075 nan 4.350 nan 0.000 0.280 300 E C -2.237 174.327 176.600 -0.060 0.000 1.030 300 E CA -1.564 54.792 56.400 -0.074 0.000 0.812 300 E CB 2.658 32.327 29.700 -0.052 0.000 1.313 300 E HN -0.831 7.442 8.360 -0.147 0.000 0.456 301 A N -0.319 122.480 122.820 -0.036 0.000 2.520 301 A HA 0.031 nan 4.320 nan 0.000 0.245 301 A C 1.193 178.772 177.584 -0.009 0.000 1.072 301 A CA 0.575 52.600 52.037 -0.020 0.000 0.761 301 A CB 0.258 19.253 19.000 -0.009 0.000 1.004 301 A HN 0.473 8.604 8.150 -0.032 0.000 0.499 302 V N 4.692 124.606 119.914 -0.001 0.000 2.407 302 V HA -0.390 nan 4.120 nan 0.000 0.248 302 V C 1.903 178.016 176.094 0.031 0.000 1.055 302 V CA 3.903 66.210 62.300 0.011 0.000 1.049 302 V CB -0.541 31.294 31.823 0.021 0.000 0.662 302 V HN 0.047 8.236 8.190 -0.002 0.000 0.455 303 L N -3.309 117.942 121.223 0.046 0.000 2.275 303 L HA -0.318 nan 4.340 nan 0.000 0.215 303 L C 1.431 178.342 176.870 0.068 0.000 1.119 303 L CA 2.577 57.463 54.840 0.076 0.000 0.790 303 L CB -0.811 41.304 42.059 0.095 0.000 0.919 303 L HN -0.118 8.110 8.230 0.036 0.023 0.443 304 D N -2.438 117.985 120.400 0.039 0.000 2.323 304 D HA -0.086 nan 4.640 nan 0.000 0.209 304 D C 0.311 176.622 176.300 0.018 0.000 0.973 304 D CA 1.414 55.431 54.000 0.029 0.000 0.874 304 D CB 0.252 41.061 40.800 0.015 0.000 0.930 304 D HN -0.697 7.648 8.370 0.027 0.041 0.521 305 I N 1.231 121.809 120.570 0.014 0.000 2.683 305 I HA -0.249 nan 4.170 nan 0.000 0.286 305 I C -0.884 175.235 176.117 0.004 0.000 1.175 305 I CA 0.809 62.111 61.300 0.003 0.000 1.429 305 I CB 0.504 38.502 38.000 -0.003 0.000 1.371 305 I HN -0.920 7.264 8.210 0.018 0.036 0.569 306 V N 7.250 127.160 119.914 -0.008 0.000 2.334 306 V HA 0.168 nan 4.120 nan 0.000 0.267 306 V C -0.932 175.147 176.094 -0.026 0.000 1.040 306 V CA -3.454 58.834 62.300 -0.019 0.000 0.866 306 V CB -0.668 31.142 31.823 -0.022 0.000 1.019 306 V HN 0.234 8.418 8.190 -0.010 0.000 0.468 307 P HA 0.281 nan 4.420 nan 0.000 0.270 307 P C -1.000 176.276 177.300 -0.040 0.000 1.223 307 P CA 0.274 63.352 63.100 -0.037 0.000 0.785 307 P CB 0.704 32.379 31.700 -0.042 0.000 0.923 308 T N -1.050 113.483 114.554 -0.035 0.000 3.009 308 T HA 0.180 nan 4.350 nan 0.000 0.267 308 T C -1.010 173.672 174.700 -0.031 0.000 0.942 308 T CA 0.292 62.373 62.100 -0.031 0.000 0.883 308 T CB 1.473 70.328 68.868 -0.021 0.000 1.192 308 T HN 0.473 9.023 8.240 -0.033 -0.330 0.524 309 D N 0.416 120.795 120.400 -0.035 0.000 2.934 309 D HA 0.266 nan 4.640 nan 0.000 0.230 309 D C 0.755 177.015 176.300 -0.067 0.000 1.204 309 D CA -1.654 52.325 54.000 -0.036 0.000 0.873 309 D CB 2.682 43.478 40.800 -0.006 0.000 1.645 309 D HN -0.778 7.727 8.370 -0.038 -0.157 0.502 310 I N -1.569 118.926 120.570 -0.124 0.000 2.493 310 I HA -0.125 nan 4.170 nan 0.000 0.254 310 I C 0.057 176.023 176.117 -0.252 0.000 1.160 310 I CA 2.019 63.195 61.300 -0.208 0.000 1.445 310 I CB 0.113 37.941 38.000 -0.288 0.000 1.086 310 I HN 0.487 8.626 8.210 -0.118 0.000 0.433 311 H N -2.098 116.995 119.070 0.039 0.000 2.488 311 H HA 0.286 nan 4.556 nan 0.000 0.294 311 H C -0.671 174.635 175.328 -0.037 0.000 1.088 311 H CA -1.738 54.331 56.048 0.035 0.000 1.086 311 H CB -1.143 28.667 29.762 0.080 0.000 1.569 311 H HN -0.668 7.826 8.280 -0.083 -0.264 0.548 312 Q N 1.316 121.119 119.800 0.005 0.000 2.395 312 Q HA -0.099 nan 4.340 nan 0.000 0.271 312 Q C -0.719 175.248 176.000 -0.055 0.000 1.026 312 Q CA 0.450 56.241 55.803 -0.020 0.000 0.900 312 Q CB 1.160 29.875 28.738 -0.038 0.000 1.266 312 Q HN -0.626 7.535 8.270 -0.037 0.087 0.430 313 R N 2.070 122.546 120.500 -0.040 0.000 2.758 313 R HA 0.802 nan 4.340 nan 0.000 0.265 313 R C -1.210 175.061 176.300 -0.047 0.000 1.016 313 R CA -1.166 54.900 56.100 -0.056 0.000 1.040 313 R CB 2.531 32.808 30.300 -0.039 0.000 1.152 313 R HN 0.192 8.449 8.270 -0.022 0.000 0.503 314 A N 0.249 123.040 122.820 -0.048 0.000 2.594 314 A HA 0.353 nan 4.320 nan 0.000 0.296 314 A C -3.440 174.138 177.584 -0.011 0.000 1.061 314 A CA -1.993 50.027 52.037 -0.030 0.000 0.689 314 A CB 1.573 20.553 19.000 -0.033 0.000 1.280 314 A HN 0.640 8.752 8.150 -0.062 0.000 0.406 315 P HA 0.192 nan 4.420 nan 0.000 0.275 315 P C -1.876 175.437 177.300 0.022 0.000 1.228 315 P CA -0.303 62.812 63.100 0.025 0.000 0.786 315 P CB 0.565 32.258 31.700 -0.011 0.000 0.927 316 I N 2.198 122.803 120.570 0.059 0.000 2.692 316 I HA 0.390 nan 4.170 nan 0.000 0.293 316 I C -2.400 173.752 176.117 0.058 0.000 1.200 316 I CA -0.961 60.379 61.300 0.066 0.000 1.036 316 I CB 4.111 42.183 38.000 0.120 0.000 1.258 316 I HN -0.291 7.974 8.210 0.092 0.000 0.421 317 I N 6.569 127.163 120.570 0.040 0.000 2.548 317 I HA 0.762 nan 4.170 nan 0.000 0.287 317 I C -2.249 173.907 176.117 0.066 0.000 1.103 317 I CA -0.845 60.468 61.300 0.022 0.000 1.049 317 I CB 2.535 40.510 38.000 -0.042 0.000 1.232 317 I HN 0.682 8.910 8.210 0.030 0.000 0.429 318 L N 1.721 123.025 121.223 0.135 0.000 2.469 318 L HA 0.975 nan 4.340 nan 0.000 0.256 318 L C -1.623 175.331 176.870 0.140 0.000 1.006 318 L CA -1.744 53.172 54.840 0.126 0.000 0.832 318 L CB 2.961 45.107 42.059 0.145 0.000 1.421 318 L HN 0.651 8.988 8.230 0.178 0.000 0.410 319 G N -2.368 106.490 108.800 0.097 0.000 2.332 319 G HA2 -0.081 nan 3.960 nan 0.000 0.265 319 G HA3 -0.081 nan 3.960 nan 0.000 0.265 319 G C -1.868 173.072 174.900 0.068 0.000 1.329 319 G CA 0.353 45.513 45.100 0.099 0.000 0.949 319 G HN 0.167 8.499 8.290 0.070 0.000 0.476 320 S N 2.242 117.986 115.700 0.072 0.000 2.563 320 S HA 0.061 nan 4.470 nan 0.000 0.294 320 S C -0.301 174.329 174.600 0.051 0.000 1.279 320 S CA 0.116 58.347 58.200 0.052 0.000 1.069 320 S CB -0.665 62.570 63.200 0.059 0.000 0.828 320 S HN 0.078 8.444 8.310 0.093 0.000 0.497 321 P HA -0.230 nan 4.420 nan 0.000 0.216 321 P C 1.523 178.844 177.300 0.034 0.000 1.153 321 P CA 2.660 65.774 63.100 0.024 0.000 0.858 321 P CB 0.276 31.984 31.700 0.013 0.000 0.789 322 E N -1.790 118.439 120.200 0.047 0.000 2.072 322 E HA -0.358 nan 4.350 nan 0.000 0.191 322 E C 2.362 179.016 176.600 0.090 0.000 0.985 322 E CA 3.718 60.155 56.400 0.063 0.000 0.801 322 E CB -0.565 29.176 29.700 0.068 0.000 0.750 322 E HN -0.117 8.270 8.360 0.045 0.000 0.452 323 D N -0.129 120.347 120.400 0.127 0.000 2.117 323 D HA -0.208 nan 4.640 nan 0.000 0.197 323 D C 2.495 178.827 176.300 0.053 0.000 0.987 323 D CA 3.384 57.493 54.000 0.182 0.000 0.829 323 D CB -0.316 40.654 40.800 0.283 0.000 0.961 323 D HN -0.623 7.818 8.370 0.120 0.000 0.460 324 V N -0.193 119.733 119.914 0.021 0.000 2.427 324 V HA -0.353 nan 4.120 nan 0.000 0.248 324 V C 2.272 178.338 176.094 -0.047 0.000 1.051 324 V CA 4.475 66.749 62.300 -0.044 0.000 1.048 324 V CB -0.854 30.963 31.823 -0.011 0.000 0.666 324 V HN 0.140 8.361 8.190 0.052 0.000 0.456 325 T N 2.128 116.679 114.554 -0.005 0.000 2.652 325 T HA -0.410 nan 4.350 nan 0.000 0.267 325 T C 1.285 175.989 174.700 0.006 0.000 1.039 325 T CA 5.127 67.230 62.100 0.004 0.000 1.153 325 T CB -0.580 68.299 68.868 0.019 0.000 0.863 325 T HN -0.031 8.217 8.240 0.014 0.000 0.428 326 E N 1.756 121.970 120.200 0.024 0.000 2.097 326 E HA -0.387 nan 4.350 nan 0.000 0.196 326 E C 1.959 178.562 176.600 0.006 0.000 1.000 326 E CA 3.145 59.576 56.400 0.052 0.000 0.804 326 E CB -0.126 29.651 29.700 0.130 0.000 0.740 326 E HN -0.351 8.033 8.360 0.040 0.000 0.454 327 L N -0.581 120.550 121.223 -0.153 0.000 2.093 327 L HA -0.238 nan 4.340 nan 0.000 0.208 327 L C 1.647 178.493 176.870 -0.039 0.000 1.085 327 L CA 2.983 57.642 54.840 -0.300 0.000 0.755 327 L CB -0.120 41.538 42.059 -0.668 0.000 0.904 327 L HN -0.585 7.451 8.230 -0.178 0.087 0.435 328 L N -1.931 119.300 121.223 0.013 0.000 2.141 328 L HA -0.490 nan 4.340 nan 0.000 0.209 328 L C 2.184 179.112 176.870 0.095 0.000 1.094 328 L CA 3.274 58.166 54.840 0.087 0.000 0.763 328 L CB -0.691 41.378 42.059 0.016 0.000 0.908 328 L HN 0.022 8.142 8.230 -0.036 0.088 0.437 329 E N 0.092 120.326 120.200 0.056 0.000 2.051 329 E HA -0.364 nan 4.350 nan 0.000 0.192 329 E C 2.559 179.206 176.600 0.077 0.000 0.991 329 E CA 3.382 59.818 56.400 0.059 0.000 0.799 329 E CB -0.176 29.552 29.700 0.046 0.000 0.748 329 E HN 0.008 8.279 8.360 0.035 0.110 0.449 330 I N -0.194 120.408 120.570 0.052 0.000 2.264 330 I HA -0.552 nan 4.170 nan 0.000 0.248 330 I C 1.909 178.035 176.117 0.014 0.000 1.111 330 I CA 3.947 65.265 61.300 0.030 0.000 1.382 330 I CB -0.314 37.650 38.000 -0.060 0.000 1.060 330 I HN -0.621 7.540 8.210 0.035 0.070 0.418 331 Y N -1.383 118.893 120.300 -0.040 0.000 2.145 331 Y HA -0.542 nan 4.550 nan 0.000 0.286 331 Y C 3.063 178.984 175.900 0.035 0.000 1.145 331 Y CA 4.190 62.262 58.100 -0.046 0.000 1.148 331 Y CB -0.435 37.982 38.460 -0.071 0.000 0.981 331 Y HN -0.383 7.883 8.280 0.109 0.079 0.507 332 Q N -1.428 118.491 119.800 0.198 0.000 2.135 332 Q HA -0.419 nan 4.340 nan 0.000 0.204 332 Q C 2.255 178.329 176.000 0.122 0.000 0.981 332 Q CA 3.149 59.029 55.803 0.128 0.000 0.856 332 Q CB -0.224 28.564 28.738 0.083 0.000 0.902 332 Q HN -0.126 8.260 8.270 0.193 0.000 0.425 333 K N 0.018 120.506 120.400 0.146 0.000 2.103 333 K HA -0.262 nan 4.320 nan 0.000 0.207 333 K C 1.198 177.856 176.600 0.097 0.000 1.048 333 K CA 2.586 58.943 56.287 0.118 0.000 0.930 333 K CB 0.028 32.614 32.500 0.143 0.000 0.716 333 K HN -0.022 8.217 8.250 0.153 0.102 0.444 334 H N -2.253 116.820 119.070 0.006 0.000 2.567 334 H HA 0.054 nan 4.556 nan 0.000 0.294 334 H C -1.226 174.120 175.328 0.031 0.000 1.050 334 H CA -0.786 55.265 56.048 0.004 0.000 1.168 334 H CB -0.766 28.982 29.762 -0.023 0.000 1.422 334 H HN -0.560 7.847 8.280 0.413 0.121 0.562 335 A N 0.000 122.899 122.820 0.132 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.094 52.037 0.096 0.000 0.836 335 A CB 0.000 19.059 19.000 0.099 0.000 0.831 335 A HN 0.000 8.047 8.150 0.111 0.169 0.486