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_A 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 0.000 175.532 175.510 0.036 0.000 1.280 9 N CA 0.000 53.068 53.050 0.031 0.000 0.885 9 N CB 0.000 38.503 38.487 0.026 0.000 1.341 10 I N 1.494 122.090 120.570 0.044 0.000 2.693 10 I HA 0.295 nan 4.170 nan 0.000 0.303 10 I C -2.355 173.808 176.117 0.078 0.000 1.025 10 I CA -0.529 60.802 61.300 0.052 0.000 1.086 10 I CB 1.981 40.008 38.000 0.046 0.000 1.268 10 I HN -0.544 7.693 8.210 0.045 0.000 0.440 11 V N 4.815 124.789 119.914 0.100 0.000 2.409 11 V HA 0.386 nan 4.120 nan 0.000 0.291 11 V C -0.852 175.365 176.094 0.205 0.000 1.020 11 V CA -0.931 61.463 62.300 0.157 0.000 0.848 11 V CB 0.902 32.836 31.823 0.186 0.000 0.990 11 V HN 0.488 8.727 8.190 0.083 0.000 0.430 12 T N 2.923 117.596 114.554 0.198 0.000 2.934 12 T HA 0.594 nan 4.350 nan 0.000 0.283 12 T C 0.461 175.271 174.700 0.184 0.000 1.005 12 T CA -1.357 60.857 62.100 0.191 0.000 1.041 12 T CB 2.398 71.334 68.868 0.114 0.000 1.042 12 T HN 0.050 8.391 8.240 0.169 0.000 0.505 13 L N 1.787 123.033 121.223 0.037 0.000 2.042 13 L HA -0.289 nan 4.340 nan 0.000 0.210 13 L C 1.086 177.908 176.870 -0.079 0.000 1.076 13 L CA 3.874 58.510 54.840 -0.340 0.000 0.749 13 L CB -0.130 41.623 42.059 -0.510 0.000 0.893 13 L HN 0.466 8.769 8.230 0.122 0.000 0.432 14 T N 0.000 114.553 114.554 -0.002 0.000 2.788 14 T HA -0.391 nan 4.350 nan 0.000 0.268 14 T C 2.282 177.011 174.700 0.048 0.000 1.044 14 T CA 4.602 66.711 62.100 0.015 0.000 1.139 14 T CB -0.703 68.176 68.868 0.019 0.000 0.867 14 T HN 0.130 8.383 8.240 0.021 -0.000 0.454 15 R N 1.765 122.319 120.500 0.090 0.000 2.062 15 R HA -0.271 nan 4.340 nan 0.000 0.231 15 R C 1.503 177.882 176.300 0.131 0.000 1.136 15 R CA 3.169 59.329 56.100 0.100 0.000 0.948 15 R CB -0.061 30.311 30.300 0.119 0.000 0.845 15 R HN -0.593 7.648 8.270 0.100 0.090 0.430 16 F N 0.336 120.312 119.950 0.044 0.000 2.065 16 F HA -0.446 nan 4.527 nan 0.000 0.298 16 F C 1.843 177.652 175.800 0.015 0.000 1.112 16 F CA 4.036 62.078 58.000 0.070 0.000 1.212 16 F CB 0.074 39.183 39.000 0.182 0.000 0.975 16 F HN -0.249 8.260 8.300 0.348 0.000 0.476 17 V N -1.086 118.923 119.914 0.158 0.000 2.392 17 V HA -0.531 nan 4.120 nan 0.000 0.249 17 V C 2.094 178.143 176.094 -0.075 0.000 1.059 17 V CA 4.635 66.939 62.300 0.008 0.000 1.051 17 V CB -0.812 31.012 31.823 0.002 0.000 0.658 17 V HN 0.219 8.555 8.190 0.243 0.000 0.455 18 M N -0.509 119.064 119.600 -0.045 0.000 2.123 18 M HA -0.330 nan 4.480 nan 0.000 0.263 18 M C 1.718 177.975 176.300 -0.072 0.000 1.069 18 M CA 2.711 57.983 55.300 -0.047 0.000 1.133 18 M CB -0.351 32.237 32.600 -0.021 0.000 1.356 18 M HN -0.723 7.552 8.290 -0.008 0.010 0.415 19 E N -0.680 119.467 120.200 -0.088 0.000 2.118 19 E HA -0.445 nan 4.350 nan 0.000 0.195 19 E C 2.655 179.163 176.600 -0.153 0.000 0.992 19 E CA 3.258 59.596 56.400 -0.103 0.000 0.804 19 E CB -0.442 29.201 29.700 -0.095 0.000 0.741 19 E HN 0.043 8.363 8.360 -0.067 0.000 0.458 20 Q N -2.235 117.416 119.800 -0.249 0.000 2.230 20 Q HA -0.141 nan 4.340 nan 0.000 0.202 20 Q C 3.002 178.924 176.000 -0.131 0.000 0.963 20 Q CA 2.311 57.966 55.803 -0.246 0.000 0.866 20 Q CB -0.477 28.028 28.738 -0.388 0.000 0.931 20 Q HN 0.005 8.083 8.270 -0.303 0.010 0.452 21 G N -0.793 107.945 108.800 -0.103 0.000 2.448 21 G HA2 -0.273 nan 3.960 nan 0.000 0.218 21 G HA3 -0.273 nan 3.960 nan 0.000 0.218 21 G C 0.907 175.781 174.900 -0.043 0.000 1.135 21 G CA 1.404 46.469 45.100 -0.059 0.000 0.784 21 G HN -0.010 8.087 8.290 -0.114 0.124 0.543 22 R N 1.418 121.888 120.500 -0.051 0.000 2.062 22 R HA -0.178 nan 4.340 nan 0.000 0.226 22 R C 3.072 179.352 176.300 -0.034 0.000 1.125 22 R CA 3.495 59.574 56.100 -0.036 0.000 0.966 22 R CB -0.027 30.252 30.300 -0.035 0.000 0.861 22 R HN -0.032 8.097 8.270 -0.066 0.102 0.433 23 K N 0.438 120.809 120.400 -0.048 0.000 2.063 23 K HA -0.291 nan 4.320 nan 0.000 0.208 23 K C 1.602 178.187 176.600 -0.026 0.000 1.048 23 K CA 2.731 58.995 56.287 -0.039 0.000 0.928 23 K CB -0.177 32.290 32.500 -0.055 0.000 0.713 23 K HN 0.102 8.312 8.250 -0.067 0.000 0.442 24 A N -3.447 119.357 122.820 -0.027 0.000 2.259 24 A HA -0.012 nan 4.320 nan 0.000 0.208 24 A C -0.842 176.742 177.584 0.000 0.000 1.201 24 A CA -0.383 51.648 52.037 -0.009 0.000 0.824 24 A CB 0.163 19.160 19.000 -0.006 0.000 0.838 24 A HN -0.567 7.552 8.150 -0.040 0.006 0.485 25 R N -3.599 116.898 120.500 -0.005 0.000 3.251 25 R HA -0.354 nan 4.340 nan 0.000 0.249 25 R C 0.209 176.514 176.300 0.009 0.000 0.949 25 R CA 0.020 56.120 56.100 0.001 0.000 0.645 25 R CB -2.289 28.013 30.300 0.003 0.000 1.065 25 R HN -0.307 7.744 8.270 -0.013 0.211 0.452 26 G N -1.110 107.696 108.800 0.010 0.000 2.562 26 G HA2 0.009 nan 3.960 nan 0.000 0.275 26 G HA3 0.009 nan 3.960 nan 0.000 0.275 26 G C 0.555 175.469 174.900 0.023 0.000 1.196 26 G CA -0.272 44.843 45.100 0.026 0.000 0.908 26 G HN -0.245 8.045 8.290 0.000 0.000 0.524 27 T N -4.159 110.417 114.554 0.037 0.000 3.088 27 T HA 0.018 nan 4.350 nan 0.000 0.259 27 T C 1.323 176.038 174.700 0.025 0.000 1.122 27 T CA 0.230 62.347 62.100 0.029 0.000 1.095 27 T CB -0.270 68.618 68.868 0.034 0.000 0.930 27 T HN 0.377 8.649 8.240 0.054 0.000 0.508 28 G N 1.467 110.284 108.800 0.029 0.000 2.179 28 G HA2 -0.289 nan 3.960 nan 0.000 0.220 28 G HA3 -0.289 nan 3.960 nan 0.000 0.220 28 G C 0.299 175.217 174.900 0.030 0.000 0.990 28 G CA -0.057 45.053 45.100 0.016 0.000 0.646 28 G HN -0.279 7.985 8.290 0.037 0.048 0.517 29 E N 0.829 121.072 120.200 0.071 0.000 2.072 29 E HA -0.255 nan 4.350 nan 0.000 0.190 29 E C 0.988 177.634 176.600 0.076 0.000 0.982 29 E CA 2.464 58.933 56.400 0.115 0.000 0.803 29 E CB -0.028 29.785 29.700 0.189 0.000 0.755 29 E HN -0.368 7.996 8.360 0.085 0.046 0.453 30 M N -1.460 118.160 119.600 0.034 0.000 2.175 30 M HA -0.218 nan 4.480 nan 0.000 0.264 30 M C 1.184 177.389 176.300 -0.159 0.000 1.063 30 M CA 3.855 59.021 55.300 -0.224 0.000 1.119 30 M CB -0.553 31.877 32.600 -0.283 0.000 1.377 30 M HN 0.261 8.620 8.290 0.114 0.000 0.415 31 T N 1.096 115.602 114.554 -0.079 0.000 2.788 31 T HA -0.378 nan 4.350 nan 0.000 0.268 31 T C 2.369 177.028 174.700 -0.068 0.000 1.044 31 T CA 4.558 66.615 62.100 -0.072 0.000 1.139 31 T CB -0.808 68.032 68.868 -0.045 0.000 0.867 31 T HN -0.009 8.206 8.240 -0.042 0.000 0.454 32 Q N 1.278 121.054 119.800 -0.041 0.000 2.167 32 Q HA -0.213 nan 4.340 nan 0.000 0.202 32 Q C 1.897 177.864 176.000 -0.054 0.000 0.970 32 Q CA 2.670 58.458 55.803 -0.026 0.000 0.855 32 Q CB -0.479 28.269 28.738 0.016 0.000 0.911 32 Q HN -0.365 7.809 8.270 -0.023 0.082 0.438 33 L N 0.516 121.687 121.223 -0.087 0.000 2.027 33 L HA -0.250 nan 4.340 nan 0.000 0.206 33 L C 1.523 178.276 176.870 -0.195 0.000 1.074 33 L CA 3.177 57.933 54.840 -0.139 0.000 0.745 33 L CB -0.368 41.567 42.059 -0.207 0.000 0.898 33 L HN -0.413 7.660 8.230 -0.084 0.107 0.433 34 L N -2.502 118.598 121.223 -0.204 0.000 2.131 34 L HA -0.531 nan 4.340 nan 0.000 0.210 34 L C 2.212 178.964 176.870 -0.197 0.000 1.092 34 L CA 3.408 58.112 54.840 -0.227 0.000 0.759 34 L CB -0.906 41.047 42.059 -0.178 0.000 0.903 34 L HN 0.301 8.416 8.230 -0.190 0.000 0.435 35 N N -0.420 118.199 118.700 -0.136 0.000 2.216 35 N HA -0.287 nan 4.740 nan 0.000 0.183 35 N C 2.466 177.916 175.510 -0.099 0.000 1.017 35 N CA 3.320 56.310 53.050 -0.099 0.000 0.861 35 N CB 0.026 38.476 38.487 -0.062 0.000 0.986 35 N HN -0.171 8.026 8.380 -0.120 0.111 0.428 36 S N 2.022 117.655 115.700 -0.111 0.000 2.383 36 S HA -0.330 nan 4.470 nan 0.000 0.227 36 S C 1.810 176.313 174.600 -0.161 0.000 1.026 36 S CA 3.788 61.921 58.200 -0.112 0.000 0.981 36 S CB 0.012 63.146 63.200 -0.110 0.000 0.818 36 S HN -0.377 7.791 8.310 -0.110 0.075 0.472 37 L N 1.543 122.621 121.223 -0.241 0.000 2.017 37 L HA -0.339 nan 4.340 nan 0.000 0.208 37 L C 1.425 178.156 176.870 -0.232 0.000 1.073 37 L CA 3.199 57.838 54.840 -0.336 0.000 0.745 37 L CB -0.137 41.576 42.059 -0.578 0.000 0.894 37 L HN -0.101 7.980 8.230 -0.249 0.000 0.432 38 C N -1.026 118.162 119.300 -0.187 0.000 2.413 38 C HA -0.479 nan 4.460 nan 0.000 0.276 38 C C 2.088 177.127 174.990 0.081 0.000 1.248 38 C CA 4.181 63.169 59.018 -0.051 0.000 1.742 38 C CB -1.700 26.018 27.740 -0.037 0.000 2.017 38 C HN -0.158 7.945 8.230 -0.212 0.000 0.481 39 T N 1.580 116.135 114.554 0.002 0.000 2.857 39 T HA -0.278 nan 4.350 nan 0.000 0.266 39 T C 1.763 176.461 174.700 -0.004 0.000 1.048 39 T CA 4.882 66.986 62.100 0.006 0.000 1.139 39 T CB -0.426 68.428 68.868 -0.023 0.000 0.874 39 T HN -0.316 7.821 8.240 -0.046 0.076 0.455 40 A N 1.353 124.148 122.820 -0.042 0.000 1.898 40 A HA -0.152 nan 4.320 nan 0.000 0.216 40 A C 1.694 179.287 177.584 0.014 0.000 1.181 40 A CA 3.230 55.238 52.037 -0.048 0.000 0.620 40 A CB -0.820 18.109 19.000 -0.118 0.000 0.819 40 A HN -0.145 7.869 8.150 -0.078 0.089 0.442 41 V N -0.775 119.180 119.914 0.068 0.000 2.407 41 V HA -0.499 nan 4.120 nan 0.000 0.248 41 V C 2.167 178.395 176.094 0.222 0.000 1.055 41 V CA 4.749 67.173 62.300 0.206 0.000 1.049 41 V CB -1.023 30.946 31.823 0.243 0.000 0.662 41 V HN 0.246 8.450 8.190 0.023 0.000 0.455 42 K N -1.119 119.381 120.400 0.167 0.000 2.097 42 K HA -0.319 nan 4.320 nan 0.000 0.205 42 K C 2.039 178.635 176.600 -0.007 0.000 1.050 42 K CA 3.549 59.870 56.287 0.057 0.000 0.938 42 K CB -0.337 32.159 32.500 -0.006 0.000 0.718 42 K HN -0.453 7.897 8.250 0.166 0.000 0.442 43 A N -0.105 122.709 122.820 -0.009 0.000 1.898 43 A HA -0.188 nan 4.320 nan 0.000 0.216 43 A C 2.174 179.716 177.584 -0.070 0.000 1.181 43 A CA 2.966 54.980 52.037 -0.039 0.000 0.620 43 A CB -0.737 18.243 19.000 -0.034 0.000 0.819 43 A HN -0.573 7.503 8.150 0.011 0.081 0.442 44 I N -1.908 118.617 120.570 -0.074 0.000 2.179 44 I HA -0.595 nan 4.170 nan 0.000 0.242 44 I C 1.772 177.671 176.117 -0.363 0.000 1.088 44 I CA 4.095 65.294 61.300 -0.167 0.000 1.357 44 I CB -0.292 37.650 38.000 -0.098 0.000 1.051 44 I HN 0.147 8.342 8.210 -0.024 0.000 0.409 45 S N -0.919 114.550 115.700 -0.385 0.000 2.372 45 S HA -0.436 nan 4.470 nan 0.000 0.227 45 S C 2.055 176.518 174.600 -0.230 0.000 1.044 45 S CA 4.125 62.076 58.200 -0.415 0.000 1.050 45 S CB -0.365 62.801 63.200 -0.057 0.000 0.901 45 S HN 0.166 8.370 8.310 -0.177 0.000 0.447 46 T N 2.959 117.430 114.554 -0.138 0.000 2.720 46 T HA -0.295 nan 4.350 nan 0.000 0.268 46 T C 1.442 176.089 174.700 -0.089 0.000 1.037 46 T CA 4.893 66.938 62.100 -0.092 0.000 1.144 46 T CB -0.559 68.268 68.868 -0.068 0.000 0.864 46 T HN -0.436 7.733 8.240 -0.119 0.000 0.444 47 A N 0.554 123.311 122.820 -0.106 0.000 1.968 47 A HA -0.024 nan 4.320 nan 0.000 0.217 47 A C 1.606 179.136 177.584 -0.090 0.000 1.169 47 A CA 2.732 54.720 52.037 -0.081 0.000 0.638 47 A CB -0.809 18.145 19.000 -0.076 0.000 0.812 47 A HN -0.563 7.512 8.150 -0.125 0.000 0.446 48 V N -1.933 117.886 119.914 -0.159 0.000 2.307 48 V HA -0.338 nan 4.120 nan 0.000 0.245 48 V C 2.328 178.380 176.094 -0.071 0.000 1.045 48 V CA 2.946 65.161 62.300 -0.141 0.000 1.024 48 V CB -0.423 31.229 31.823 -0.286 0.000 0.651 48 V HN -0.086 7.860 8.190 -0.228 0.107 0.449 49 R N -4.136 116.322 120.500 -0.070 0.000 2.339 49 R HA -0.081 nan 4.340 nan 0.000 0.199 49 R C -0.232 176.057 176.300 -0.018 0.000 1.018 49 R CA -0.221 55.861 56.100 -0.030 0.000 1.036 49 R CB -0.057 30.229 30.300 -0.023 0.000 0.899 49 R HN -0.408 7.799 8.270 -0.105 0.000 0.473 50 K N -5.818 114.571 120.400 -0.018 0.000 3.230 50 K HA -0.291 nan 4.320 nan 0.000 0.285 50 K C -0.756 175.851 176.600 0.011 0.000 1.196 50 K CA -0.005 56.284 56.287 0.003 0.000 0.838 50 K CB -3.046 29.464 32.500 0.017 0.000 1.262 50 K HN -0.674 7.332 8.250 -0.035 0.223 0.492 51 A N -0.444 122.375 122.820 -0.002 0.000 2.546 51 A HA -0.047 nan 4.320 nan 0.000 0.243 51 A C 0.700 178.302 177.584 0.029 0.000 1.063 51 A CA 2.044 54.086 52.037 0.008 0.000 0.757 51 A CB -0.313 18.683 19.000 -0.007 0.000 0.991 51 A HN -0.628 7.512 8.150 -0.017 0.000 0.503 52 G N 2.268 111.104 108.800 0.060 0.000 2.175 52 G HA2 -0.384 nan 3.960 nan 0.000 0.244 52 G HA3 -0.384 nan 3.960 nan 0.000 0.244 52 G C 1.155 176.144 174.900 0.149 0.000 0.982 52 G CA -0.147 45.022 45.100 0.114 0.000 0.641 52 G HN 0.058 8.381 8.290 0.055 0.000 0.527 53 I N 2.311 122.949 120.570 0.114 0.000 2.315 53 I HA -0.448 nan 4.170 nan 0.000 0.251 53 I C 0.113 176.360 176.117 0.216 0.000 1.125 53 I CA 2.231 63.627 61.300 0.159 0.000 1.392 53 I CB -0.403 37.677 38.000 0.133 0.000 1.065 53 I HN -0.150 8.046 8.210 0.079 0.061 0.424 54 A N -0.943 121.953 122.820 0.128 0.000 1.986 54 A HA -0.419 nan 4.320 nan 0.000 0.220 54 A C 2.136 179.740 177.584 0.034 0.000 1.171 54 A CA 3.070 55.147 52.037 0.066 0.000 0.640 54 A CB -1.144 17.838 19.000 -0.029 0.000 0.811 54 A HN 0.297 8.475 8.150 0.100 0.032 0.451 55 H N -1.893 117.224 119.070 0.078 0.000 2.389 55 H HA -0.197 nan 4.556 nan 0.000 0.299 55 H C 2.896 178.243 175.328 0.032 0.000 1.081 55 H CA 4.213 60.288 56.048 0.046 0.000 1.345 55 H CB -0.045 29.730 29.762 0.022 0.000 1.393 55 H HN -0.153 8.117 8.280 0.224 0.144 0.520 56 L N -0.464 120.839 121.223 0.133 0.000 2.141 56 L HA -0.333 nan 4.340 nan 0.000 0.209 56 L C 1.031 177.804 176.870 -0.161 0.000 1.094 56 L CA 2.501 57.328 54.840 -0.023 0.000 0.763 56 L CB 0.170 42.196 42.059 -0.055 0.000 0.908 56 L HN -0.406 7.830 8.230 0.183 0.103 0.437 57 Y N -2.751 117.549 120.300 -0.000 0.000 2.495 57 Y HA -0.021 nan 4.550 nan 0.000 0.293 57 Y C 0.300 176.182 175.900 -0.031 0.000 1.186 57 Y CA -0.047 58.044 58.100 -0.015 0.000 1.266 57 Y CB -0.658 37.790 38.460 -0.019 0.000 1.101 57 Y HN -0.531 7.791 8.280 0.273 0.122 0.517 58 G N -0.986 107.836 108.800 0.036 0.000 2.147 58 G HA2 -0.474 nan 3.960 nan 0.000 0.244 58 G HA3 -0.474 nan 3.960 nan 0.000 0.244 58 G C 0.834 175.716 174.900 -0.030 0.000 1.005 58 G CA 0.247 45.349 45.100 0.004 0.000 0.713 58 G HN -0.341 7.784 8.290 0.019 0.177 0.515 59 I N -0.937 119.578 120.570 -0.092 0.000 2.800 59 I HA -0.271 nan 4.170 nan 0.000 0.266 59 I C -0.696 175.339 176.117 -0.136 0.000 1.249 59 I CA 2.248 63.462 61.300 -0.142 0.000 1.458 59 I CB -0.084 37.767 38.000 -0.248 0.000 1.093 59 I HN -0.417 7.737 8.210 -0.094 0.000 0.466 60 A N -2.429 120.326 122.820 -0.107 0.000 2.568 60 A HA 0.182 nan 4.320 nan 0.000 0.287 60 A C -0.679 176.908 177.584 0.005 0.000 0.967 60 A CA -0.502 51.514 52.037 -0.034 0.000 1.004 60 A CB 0.357 19.364 19.000 0.011 0.000 1.233 60 A HN -0.153 7.875 8.150 -0.093 0.067 0.513 73 L N 1.967 123.196 121.223 0.009 0.000 2.034 73 L HA -0.353 nan 4.340 nan 0.000 0.217 73 L C 0.847 177.728 176.870 0.017 0.000 1.077 73 L CA 2.848 57.693 54.840 0.008 0.000 0.769 73 L CB -0.910 41.154 42.059 0.010 0.000 0.890 73 L HN 0.060 8.296 8.230 0.010 0.000 0.435 74 D N -3.611 116.804 120.400 0.025 0.000 2.144 74 D HA -0.273 nan 4.640 nan 0.000 0.199 74 D C 2.549 178.869 176.300 0.033 0.000 0.984 74 D CA 3.181 57.202 54.000 0.035 0.000 0.834 74 D CB -1.086 39.732 40.800 0.030 0.000 0.955 74 D HN 0.454 8.838 8.370 0.023 0.000 0.465 75 V N 1.055 120.982 119.914 0.021 0.000 2.358 75 V HA -0.230 nan 4.120 nan 0.000 0.246 75 V C 2.223 178.328 176.094 0.020 0.000 1.047 75 V CA 3.359 65.671 62.300 0.019 0.000 1.035 75 V CB -0.675 31.154 31.823 0.010 0.000 0.658 75 V HN -0.303 7.794 8.190 0.017 0.103 0.452 76 L N -0.957 120.274 121.223 0.012 0.000 2.093 76 L HA -0.305 nan 4.340 nan 0.000 0.208 76 L C 1.727 178.602 176.870 0.009 0.000 1.085 76 L CA 3.236 58.079 54.840 0.004 0.000 0.755 76 L CB -0.618 41.438 42.059 -0.006 0.000 0.904 76 L HN 0.346 8.479 8.230 0.010 0.103 0.435 77 S N -0.018 115.696 115.700 0.022 0.000 2.368 77 S HA -0.382 nan 4.470 nan 0.000 0.224 77 S C 1.991 176.631 174.600 0.065 0.000 1.029 77 S CA 4.503 62.726 58.200 0.039 0.000 0.988 77 S CB -0.667 62.572 63.200 0.065 0.000 0.838 77 S HN 0.112 8.423 8.310 0.024 0.013 0.462 78 N N 1.232 119.984 118.700 0.087 0.000 2.025 78 N HA -0.293 nan 4.740 nan 0.000 0.194 78 N C 1.763 177.329 175.510 0.094 0.000 1.044 78 N CA 3.177 56.312 53.050 0.141 0.000 0.851 78 N CB -0.118 38.434 38.487 0.108 0.000 1.036 78 N HN -0.430 7.991 8.380 0.069 0.000 0.422 79 D N 0.274 120.703 120.400 0.048 0.000 2.116 79 D HA -0.328 nan 4.640 nan 0.000 0.193 79 D C 2.609 178.904 176.300 -0.008 0.000 0.998 79 D CA 3.408 57.420 54.000 0.020 0.000 0.836 79 D CB -0.349 40.456 40.800 0.008 0.000 0.951 79 D HN -0.446 7.949 8.370 0.041 0.000 0.449 80 L N -0.624 120.589 121.223 -0.017 0.000 1.989 80 L HA -0.426 nan 4.340 nan 0.000 0.211 80 L C 2.169 178.989 176.870 -0.085 0.000 1.071 80 L CA 3.426 58.240 54.840 -0.043 0.000 0.749 80 L CB -0.082 41.954 42.059 -0.038 0.000 0.890 80 L HN -0.283 7.944 8.230 -0.005 0.000 0.431 81 V N -0.746 119.099 119.914 -0.115 0.000 2.332 81 V HA -0.499 nan 4.120 nan 0.000 0.248 81 V C 2.278 178.199 176.094 -0.287 0.000 1.055 81 V CA 4.330 66.463 62.300 -0.279 0.000 1.038 81 V CB -0.803 30.724 31.823 -0.493 0.000 0.651 81 V HN -0.328 7.824 8.190 -0.062 0.000 0.450 82 I N -0.645 119.846 120.570 -0.132 0.000 2.142 82 I HA -0.657 nan 4.170 nan 0.000 0.240 82 I C 1.659 177.733 176.117 -0.072 0.000 1.078 82 I CA 4.631 65.901 61.300 -0.050 0.000 1.343 82 I CB -0.397 37.641 38.000 0.064 0.000 1.046 82 I HN 0.201 8.378 8.210 -0.056 0.000 0.405 83 N N -0.116 118.547 118.700 -0.063 0.000 2.188 83 N HA -0.264 nan 4.740 nan 0.000 0.184 83 N C 2.556 178.015 175.510 -0.085 0.000 1.018 83 N CA 3.754 56.764 53.050 -0.067 0.000 0.858 83 N CB -0.006 38.453 38.487 -0.048 0.000 0.989 83 N HN -0.287 8.063 8.380 -0.050 0.000 0.426 84 V N 1.046 120.903 119.914 -0.096 0.000 2.358 84 V HA -0.332 nan 4.120 nan 0.000 0.246 84 V C 1.811 177.834 176.094 -0.119 0.000 1.047 84 V CA 4.207 66.448 62.300 -0.099 0.000 1.035 84 V CB -0.694 31.066 31.823 -0.105 0.000 0.658 84 V HN -0.022 8.108 8.190 -0.100 0.000 0.452 85 L N -2.022 119.109 121.223 -0.155 0.000 2.017 85 L HA -0.498 nan 4.340 nan 0.000 0.208 85 L C 2.228 179.025 176.870 -0.121 0.000 1.073 85 L CA 3.110 57.860 54.840 -0.151 0.000 0.745 85 L CB -0.495 41.451 42.059 -0.190 0.000 0.894 85 L HN -0.116 8.007 8.230 -0.179 0.000 0.432 86 K N -0.768 119.555 120.400 -0.129 0.000 2.097 86 K HA -0.350 nan 4.320 nan 0.000 0.206 86 K C 2.789 179.211 176.600 -0.296 0.000 1.049 86 K CA 3.462 59.639 56.287 -0.183 0.000 0.933 86 K CB -0.313 32.091 32.500 -0.159 0.000 0.717 86 K HN 0.381 8.561 8.250 -0.116 0.000 0.442 87 S N -0.928 114.654 115.700 -0.197 0.000 2.660 87 S HA -0.088 nan 4.470 nan 0.000 0.228 87 S C 0.255 174.851 174.600 -0.006 0.000 0.966 87 S CA 2.317 60.429 58.200 -0.145 0.000 0.940 87 S CB -0.731 62.445 63.200 -0.040 0.000 0.773 87 S HN -0.273 7.842 8.310 -0.140 0.111 0.535 88 S N 0.061 115.738 115.700 -0.038 0.000 2.492 88 S HA -0.034 nan 4.470 nan 0.000 0.218 88 S C 0.177 174.931 174.600 0.256 0.000 1.016 88 S CA 0.837 59.092 58.200 0.091 0.000 0.916 88 S CB 1.078 64.285 63.200 0.011 0.000 0.791 88 S HN -0.366 7.679 8.310 -0.117 0.195 0.513 89 F N -1.587 118.366 119.950 0.006 0.000 3.057 89 F HA -0.397 nan 4.527 nan 0.000 0.287 89 F C -0.970 174.854 175.800 0.040 0.000 0.834 89 F CA 0.669 58.680 58.000 0.018 0.000 1.147 89 F CB -2.151 36.856 39.000 0.011 0.000 1.245 89 F HN -0.418 7.756 8.300 -0.211 0.000 0.509 90 A N -4.716 118.201 122.820 0.162 0.000 2.508 90 A HA 0.295 nan 4.320 nan 0.000 0.250 90 A C -1.517 176.194 177.584 0.211 0.000 1.208 90 A CA -0.092 52.065 52.037 0.201 0.000 0.960 90 A CB 2.374 21.488 19.000 0.189 0.000 1.099 90 A HN -0.527 7.644 8.150 0.096 0.036 0.542 91 T N -5.209 109.414 114.554 0.115 0.000 2.908 91 T HA 0.698 nan 4.350 nan 0.000 0.290 91 T C 0.217 174.954 174.700 0.062 0.000 1.034 91 T CA -2.028 60.139 62.100 0.112 0.000 1.010 91 T CB 2.867 71.784 68.868 0.082 0.000 1.068 91 T HN -0.461 7.816 8.240 0.061 0.000 0.481 92 C N -1.285 118.054 119.300 0.064 0.000 3.276 92 C HA 0.576 nan 4.460 nan 0.000 0.512 92 C C -1.131 173.884 174.990 0.042 0.000 1.376 92 C CA -0.230 58.809 59.018 0.036 0.000 2.319 92 C CB 1.881 29.634 27.740 0.021 0.000 3.330 92 C HN 0.836 9.120 8.230 0.090 0.000 0.596 93 V N 1.340 121.295 119.914 0.068 0.000 2.577 93 V HA 0.694 nan 4.120 nan 0.000 0.303 93 V C -2.515 173.650 176.094 0.118 0.000 1.042 93 V CA -0.322 62.021 62.300 0.072 0.000 0.872 93 V CB 2.252 34.106 31.823 0.053 0.000 0.998 93 V HN -0.844 7.398 8.190 0.087 0.000 0.423 94 L N 6.483 127.780 121.223 0.123 0.000 2.333 94 L HA 0.783 nan 4.340 nan 0.000 0.280 94 L C -1.664 175.269 176.870 0.105 0.000 1.004 94 L CA -1.002 53.959 54.840 0.201 0.000 0.820 94 L CB 2.635 44.858 42.059 0.273 0.000 1.247 94 L HN 0.927 9.104 8.230 0.091 0.108 0.416 95 V N 5.544 125.486 119.914 0.047 0.000 2.409 95 V HA 0.457 nan 4.120 nan 0.000 0.291 95 V C -1.382 174.419 176.094 -0.488 0.000 1.020 95 V CA -0.629 61.609 62.300 -0.104 0.000 0.848 95 V CB 2.535 34.360 31.823 0.004 0.000 0.990 95 V HN 0.675 8.949 8.190 0.139 0.000 0.430 96 T N 8.049 122.271 114.554 -0.553 0.000 2.887 96 T HA 0.461 nan 4.350 nan 0.000 0.288 96 T C 0.069 174.377 174.700 -0.653 0.000 1.021 96 T CA -0.973 60.572 62.100 -0.926 0.000 1.000 96 T CB 2.326 70.801 68.868 -0.654 0.000 1.034 96 T HN 0.278 8.353 8.240 -0.276 0.000 0.467 97 E N 4.187 123.797 120.200 -0.983 0.000 2.204 97 E HA -0.312 nan 4.350 nan 0.000 0.194 97 E C 0.147 176.566 176.600 -0.301 0.000 0.989 97 E CA 2.752 58.677 56.400 -0.791 0.000 0.824 97 E CB 0.114 29.405 29.700 -0.682 0.000 0.756 97 E HN 0.094 7.810 8.360 -1.073 0.000 0.477 98 E N -4.311 115.742 120.200 -0.244 0.000 2.481 98 E HA 0.000 nan 4.350 nan 0.000 0.195 98 E C -0.642 175.902 176.600 -0.094 0.000 1.047 98 E CA 0.268 56.591 56.400 -0.128 0.000 0.867 98 E CB 0.043 29.702 29.700 -0.069 0.000 0.858 98 E HN 0.057 8.204 8.360 -0.311 0.027 0.513 99 D N 0.482 120.835 120.400 -0.080 0.000 2.502 99 D HA 0.248 nan 4.640 nan 0.000 0.249 99 D C -0.638 175.694 176.300 0.054 0.000 1.092 99 D CA -0.661 53.329 54.000 -0.018 0.000 0.839 99 D CB 2.309 43.108 40.800 -0.001 0.000 1.264 99 D HN -0.699 7.452 8.370 -0.100 0.159 0.511 100 K N 3.805 124.214 120.400 0.016 0.000 2.020 100 K HA -0.390 nan 4.320 nan 0.000 0.212 100 K C -0.104 176.613 176.600 0.194 0.000 1.050 100 K CA 2.848 59.167 56.287 0.054 0.000 0.929 100 K CB 0.416 32.922 32.500 0.010 0.000 0.714 100 K HN 0.436 8.679 8.250 -0.011 0.000 0.443 101 N N -3.189 115.575 118.700 0.106 0.000 2.456 101 N HA 0.065 nan 4.740 nan 0.000 0.296 101 N C -1.375 174.170 175.510 0.059 0.000 1.102 101 N CA -0.642 52.455 53.050 0.079 0.000 0.924 101 N CB 0.963 39.477 38.487 0.045 0.000 1.186 101 N HN -0.517 7.903 8.380 0.066 0.000 0.492 102 A N 0.949 123.787 122.820 0.031 0.000 2.445 102 A HA 0.155 nan 4.320 nan 0.000 0.242 102 A C -0.019 177.580 177.584 0.026 0.000 1.075 102 A CA 0.102 52.148 52.037 0.015 0.000 0.777 102 A CB 0.733 19.734 19.000 0.001 0.000 1.013 102 A HN -0.207 8.196 8.150 0.025 -0.237 0.493 103 I N 2.255 122.847 120.570 0.036 0.000 2.325 103 I HA 0.060 nan 4.170 nan 0.000 0.291 103 I C -1.191 174.949 176.117 0.039 0.000 1.019 103 I CA -0.384 60.941 61.300 0.041 0.000 1.302 103 I CB 0.815 38.852 38.000 0.063 0.000 1.401 103 I HN 0.711 8.843 8.210 0.040 0.102 0.485 104 I N 7.417 128.002 120.570 0.025 0.000 2.353 104 I HA 0.300 nan 4.170 nan 0.000 0.293 104 I C -0.320 175.804 176.117 0.012 0.000 0.992 104 I CA -1.905 59.407 61.300 0.019 0.000 1.268 104 I CB -0.168 37.839 38.000 0.012 0.000 1.387 104 I HN 0.075 8.297 8.210 0.021 0.000 0.478 105 V N 7.787 127.707 119.914 0.009 0.000 2.686 105 V HA 0.024 nan 4.120 nan 0.000 0.295 105 V C 0.033 176.118 176.094 -0.015 0.000 1.055 105 V CA -0.508 61.785 62.300 -0.011 0.000 1.050 105 V CB 0.397 32.208 31.823 -0.021 0.000 0.984 105 V HN 0.784 8.878 8.190 0.016 0.107 0.482 106 E N 5.282 125.464 120.200 -0.029 0.000 2.502 106 E HA -0.080 nan 4.350 nan 0.000 0.261 106 E C -0.510 176.084 176.600 -0.010 0.000 0.974 106 E CA -0.158 56.230 56.400 -0.020 0.000 0.936 106 E CB -0.541 29.140 29.700 -0.032 0.000 0.926 106 E HN 0.307 8.642 8.360 -0.042 0.000 0.459 107 P HA -0.172 nan 4.420 nan 0.000 0.221 107 P C 1.177 178.505 177.300 0.047 0.000 1.145 107 P CA 2.321 65.434 63.100 0.023 0.000 0.795 107 P CB 0.094 31.806 31.700 0.021 0.000 0.775 108 E N 0.384 120.615 120.200 0.051 0.000 2.077 108 E HA -0.188 nan 4.350 nan 0.000 0.193 108 E C 1.092 177.811 176.600 0.198 0.000 0.989 108 E CA 2.629 59.097 56.400 0.112 0.000 0.800 108 E CB -0.460 29.302 29.700 0.104 0.000 0.746 108 E HN 0.733 9.068 8.360 0.030 0.042 0.452 109 K N -4.509 115.900 120.400 0.015 0.000 2.372 109 K HA 0.119 nan 4.320 nan 0.000 0.200 109 K C -1.225 175.338 176.600 -0.063 0.000 1.022 109 K CA -1.175 54.972 56.287 -0.234 0.000 1.125 109 K CB 0.444 32.537 32.500 -0.679 0.000 0.855 109 K HN -0.536 7.691 8.250 -0.038 0.000 0.524 110 R N 0.986 121.506 120.500 0.033 0.000 2.404 110 R HA -0.241 nan 4.340 nan 0.000 0.315 110 R C -0.169 176.176 176.300 0.075 0.000 1.032 110 R CA 0.545 56.667 56.100 0.037 0.000 0.992 110 R CB -0.163 30.154 30.300 0.029 0.000 0.959 110 R HN -0.761 7.345 8.270 0.052 0.195 0.428 111 G N 4.661 113.505 108.800 0.072 0.000 2.736 111 G HA2 0.371 nan 3.960 nan 0.000 0.229 111 G HA3 0.371 nan 3.960 nan 0.000 0.229 111 G C -1.571 173.342 174.900 0.022 0.000 1.380 111 G CA -0.895 44.258 45.100 0.088 0.000 1.040 111 G HN 0.294 8.534 8.290 0.055 0.083 0.568 112 K N -2.479 117.890 120.400 -0.050 0.000 2.358 112 K HA 0.183 nan 4.320 nan 0.000 0.200 112 K C -0.343 176.036 176.600 -0.369 0.000 1.030 112 K CA 0.137 56.290 56.287 -0.224 0.000 1.097 112 K CB 1.630 33.931 32.500 -0.332 0.000 0.862 112 K HN 0.010 8.523 8.250 0.002 -0.263 0.534 113 Y N -0.953 119.376 120.300 0.048 0.000 2.361 113 Y HA 0.445 nan 4.550 nan 0.000 0.332 113 Y C -1.216 174.732 175.900 0.081 0.000 1.101 113 Y CA -0.401 57.736 58.100 0.063 0.000 1.137 113 Y CB 2.008 40.496 38.460 0.047 0.000 1.207 113 Y HN -0.225 8.021 8.280 0.119 0.105 0.463 114 V N 2.631 122.715 119.914 0.283 0.000 2.398 114 V HA 0.571 nan 4.120 nan 0.000 0.286 114 V C -1.509 174.773 176.094 0.313 0.000 1.026 114 V CA -0.556 61.895 62.300 0.251 0.000 0.868 114 V CB 0.738 32.701 31.823 0.233 0.000 0.982 114 V HN 0.813 9.207 8.190 0.340 0.000 0.443 115 V N 6.453 126.537 119.914 0.284 0.000 2.483 115 V HA 0.652 nan 4.120 nan 0.000 0.297 115 V C -1.392 174.944 176.094 0.403 0.000 1.027 115 V CA -1.545 60.942 62.300 0.310 0.000 0.855 115 V CB 2.528 34.492 31.823 0.235 0.000 0.995 115 V HN 0.641 8.984 8.190 0.255 0.000 0.424 116 C N 7.527 127.056 119.300 0.381 0.000 2.281 116 C HA 1.006 nan 4.460 nan 0.000 0.325 116 C C -1.314 173.915 174.990 0.398 0.000 1.282 116 C CA -1.702 57.513 59.018 0.328 0.000 1.640 116 C CB -0.410 27.533 27.740 0.338 0.000 2.288 116 C HN 0.792 9.216 8.230 0.323 0.000 0.507 117 F N 1.678 121.742 119.950 0.190 0.000 2.645 117 F HA 0.672 nan 4.527 nan 0.000 0.310 117 F C -3.019 172.783 175.800 0.003 0.000 1.102 117 F CA -2.496 55.602 58.000 0.162 0.000 0.952 117 F CB 2.734 41.829 39.000 0.158 0.000 1.326 117 F HN 0.935 8.953 8.300 -0.470 0.000 0.456 118 D N 0.976 121.481 120.400 0.175 0.000 2.453 118 D HA 0.578 nan 4.640 nan 0.000 0.238 118 D C -0.941 175.501 176.300 0.236 0.000 1.088 118 D CA -3.832 50.185 54.000 0.027 0.000 0.854 118 D CB 2.106 42.974 40.800 0.113 0.000 1.076 118 D HN 0.195 8.766 8.370 0.336 0.000 0.533 119 P HA -0.066 nan 4.420 nan 0.000 0.220 119 P C -1.087 176.347 177.300 0.223 0.000 1.148 119 P CA 1.678 64.963 63.100 0.308 0.000 0.803 119 P CB 0.468 32.347 31.700 0.299 0.000 0.782 120 L N -1.472 119.851 121.223 0.166 0.000 2.666 120 L HA 0.209 nan 4.340 nan 0.000 0.258 120 L C -2.669 174.271 176.870 0.117 0.000 0.991 120 L CA 0.035 54.974 54.840 0.165 0.000 0.916 120 L CB 2.550 44.687 42.059 0.131 0.000 1.199 120 L HN -0.809 7.644 8.230 0.128 -0.147 0.439 121 D N 4.602 125.068 120.400 0.110 0.000 2.256 121 D HA 0.246 nan 4.640 nan 0.000 0.250 121 D C 0.143 176.480 176.300 0.062 0.000 1.093 121 D CA -0.576 53.468 54.000 0.074 0.000 0.882 121 D CB 2.127 42.959 40.800 0.054 0.000 1.185 121 D HN 0.664 9.003 8.370 0.127 0.107 0.437 122 G N 3.520 112.353 108.800 0.056 0.000 2.131 122 G HA2 -0.376 nan 3.960 nan 0.000 0.223 122 G HA3 -0.376 nan 3.960 nan 0.000 0.223 122 G C 0.882 175.817 174.900 0.059 0.000 0.990 122 G CA 0.617 45.748 45.100 0.051 0.000 0.671 122 G HN 0.459 8.785 8.290 0.059 0.000 0.521 123 S N 1.409 117.145 115.700 0.061 0.000 2.402 123 S HA -0.407 nan 4.470 nan 0.000 0.233 123 S C 1.508 176.138 174.600 0.051 0.000 1.030 123 S CA 3.388 61.622 58.200 0.056 0.000 1.003 123 S CB -0.222 63.008 63.200 0.050 0.000 0.813 123 S HN 0.209 8.522 8.310 0.062 0.033 0.477 124 S N -0.163 115.569 115.700 0.053 0.000 2.515 124 S HA -0.119 nan 4.470 nan 0.000 0.231 124 S C 0.752 175.383 174.600 0.052 0.000 0.987 124 S CA 2.181 60.412 58.200 0.053 0.000 0.936 124 S CB -0.603 62.634 63.200 0.062 0.000 0.766 124 S HN -0.070 8.254 8.310 0.057 0.021 0.528 125 N N 0.150 118.880 118.700 0.051 0.000 2.424 125 N HA 0.089 nan 4.740 nan 0.000 0.178 125 N C 0.863 176.398 175.510 0.042 0.000 1.060 125 N CA 1.620 54.697 53.050 0.045 0.000 0.901 125 N CB 0.768 39.279 38.487 0.040 0.000 0.979 125 N HN -0.104 8.127 8.380 0.053 0.181 0.451 126 I N 0.015 120.612 120.570 0.045 0.000 2.113 126 I HA -0.492 nan 4.170 nan 0.000 0.242 126 I C 1.413 177.552 176.117 0.038 0.000 1.064 126 I CA 4.214 65.540 61.300 0.042 0.000 1.320 126 I CB -0.405 37.620 38.000 0.042 0.000 1.028 126 I HN -0.552 7.512 8.210 0.047 0.175 0.406 127 D N -0.208 120.215 120.400 0.037 0.000 2.221 127 D HA -0.190 nan 4.640 nan 0.000 0.204 127 D C 0.586 176.905 176.300 0.031 0.000 0.982 127 D CA 2.605 56.626 54.000 0.035 0.000 0.857 127 D CB -0.520 40.301 40.800 0.035 0.000 0.934 127 D HN 0.208 8.600 8.370 0.038 0.000 0.475 128 C N -2.991 116.327 119.300 0.031 0.000 2.791 128 C HA 0.090 nan 4.460 nan 0.000 0.270 128 C C 0.379 175.384 174.990 0.024 0.000 1.257 128 C CA -0.236 58.798 59.018 0.027 0.000 1.699 128 C CB 0.109 27.866 27.740 0.028 0.000 1.904 128 C HN -0.369 7.737 8.230 0.034 0.144 0.603 129 L N -4.205 117.034 121.223 0.028 0.000 4.040 129 L HA -0.514 nan 4.340 nan 0.000 0.410 129 L C -0.601 176.286 176.870 0.028 0.000 1.187 129 L CA 0.535 55.392 54.840 0.028 0.000 0.956 129 L CB -2.439 39.632 42.059 0.021 0.000 2.022 129 L HN -0.216 7.838 8.230 0.031 0.194 0.897 130 V N -1.937 117.994 119.914 0.029 0.000 2.881 130 V HA 0.007 nan 4.120 nan 0.000 0.303 130 V C 0.884 176.998 176.094 0.033 0.000 1.070 130 V CA 0.176 62.489 62.300 0.023 0.000 1.074 130 V CB 0.815 32.647 31.823 0.016 0.000 1.012 130 V HN -0.691 7.492 8.190 0.031 0.026 0.482 131 S N 3.360 119.074 115.700 0.024 0.000 2.558 131 S HA 0.066 nan 4.470 nan 0.000 0.288 131 S C -1.288 173.335 174.600 0.038 0.000 1.318 131 S CA 1.839 60.060 58.200 0.035 0.000 1.056 131 S CB 0.090 63.292 63.200 0.005 0.000 0.853 131 S HN 0.091 8.408 8.310 0.010 0.000 0.505 132 I N -4.245 116.378 120.570 0.088 0.000 3.264 132 I HA 1.036 nan 4.170 nan 0.000 0.315 132 I C -1.761 174.403 176.117 0.079 0.000 1.154 132 I CA -2.387 58.975 61.300 0.102 0.000 0.962 132 I CB 4.043 42.139 38.000 0.160 0.000 1.265 132 I HN -0.423 7.872 8.210 0.142 0.000 0.463 133 G N -2.088 106.741 108.800 0.050 0.000 2.600 133 G HA2 0.503 nan 3.960 nan 0.000 0.293 133 G HA3 0.503 nan 3.960 nan 0.000 0.293 133 G C -2.846 172.083 174.900 0.049 0.000 1.408 133 G CA -0.147 44.862 45.100 -0.152 0.000 0.782 133 G HN -0.357 7.989 8.290 0.093 0.000 0.482 134 T N 1.677 116.247 114.554 0.026 0.000 2.841 134 T HA 0.870 nan 4.350 nan 0.000 0.283 134 T C -1.213 173.608 174.700 0.201 0.000 1.000 134 T CA -0.446 61.774 62.100 0.201 0.000 0.977 134 T CB 1.710 70.754 68.868 0.293 0.000 0.979 134 T HN 0.170 8.325 8.240 -0.143 0.000 0.446 135 I N 4.250 124.956 120.570 0.226 0.000 2.545 135 I HA 0.996 nan 4.170 nan 0.000 0.292 135 I C -2.130 174.116 176.117 0.216 0.000 1.040 135 I CA -1.276 60.096 61.300 0.119 0.000 1.068 135 I CB 3.277 41.330 38.000 0.088 0.000 1.251 135 I HN 0.525 8.893 8.210 0.264 0.000 0.424 136 F N 1.988 122.023 119.950 0.141 0.000 2.641 136 F HA 0.859 nan 4.527 nan 0.000 0.308 136 F C -2.336 173.479 175.800 0.025 0.000 1.105 136 F CA -2.220 55.858 58.000 0.130 0.000 0.964 136 F CB 2.819 41.872 39.000 0.088 0.000 1.294 136 F HN 0.907 8.795 8.300 -0.687 0.000 0.442 137 G N -0.390 108.498 108.800 0.146 0.000 2.617 137 G HA2 0.766 nan 3.960 nan 0.000 0.306 137 G HA3 0.766 nan 3.960 nan 0.000 0.306 137 G C -3.033 171.810 174.900 -0.095 0.000 1.360 137 G CA -1.042 43.994 45.100 -0.108 0.000 0.983 137 G HN 0.772 9.227 8.290 0.275 0.000 0.496 138 I N 3.543 123.991 120.570 -0.203 0.000 2.433 138 I HA 0.773 nan 4.170 nan 0.000 0.292 138 I C -1.772 174.227 176.117 -0.196 0.000 1.001 138 I CA -1.061 60.180 61.300 -0.099 0.000 1.119 138 I CB 2.908 40.882 38.000 -0.044 0.000 1.289 138 I HN 1.025 8.968 8.210 -0.272 0.104 0.438 139 Y N 4.773 125.160 120.300 0.146 0.000 2.509 139 Y HA 0.546 nan 4.550 nan 0.000 0.341 139 Y C -1.674 174.347 175.900 0.202 0.000 1.038 139 Y CA -2.184 55.994 58.100 0.131 0.000 1.089 139 Y CB 3.460 41.967 38.460 0.078 0.000 1.241 139 Y HN 0.979 9.441 8.280 0.302 0.000 0.468 140 R N 1.374 122.053 120.500 0.297 0.000 2.297 140 R HA 0.320 nan 4.340 nan 0.000 0.308 140 R C -1.068 175.243 176.300 0.020 0.000 1.029 140 R CA -1.101 55.036 56.100 0.060 0.000 0.929 140 R CB 1.625 31.945 30.300 0.033 0.000 1.046 140 R HN 0.632 9.078 8.270 0.292 0.000 0.461 141 K N 7.078 127.436 120.400 -0.071 0.000 2.361 141 K HA -0.223 nan 4.320 nan 0.000 0.283 141 K C -0.521 176.052 176.600 -0.044 0.000 1.078 141 K CA 0.711 56.972 56.287 -0.042 0.000 1.041 141 K CB -0.321 32.145 32.500 -0.057 0.000 0.932 141 K HN 0.239 8.381 8.250 -0.181 0.000 0.462 142 N N 6.817 125.502 118.700 -0.026 0.000 2.422 142 N HA 0.159 nan 4.740 nan 0.000 0.266 142 N C -1.120 174.374 175.510 -0.027 0.000 1.007 142 N CA 0.161 53.198 53.050 -0.022 0.000 0.941 142 N CB 0.281 38.763 38.487 -0.008 0.000 1.115 142 N HN 0.085 8.451 8.380 -0.024 0.000 0.492 143 S N 3.354 119.039 115.700 -0.025 0.000 2.412 143 S HA -0.114 nan 4.470 nan 0.000 0.315 143 S C -1.737 172.850 174.600 -0.022 0.000 0.846 143 S CA 0.022 58.209 58.200 -0.022 0.000 1.346 143 S CB -0.558 62.627 63.200 -0.024 0.000 1.640 143 S HN 0.219 8.514 8.310 -0.025 0.000 0.425 144 T N -5.129 109.414 114.554 -0.018 0.000 3.475 144 T HA 0.270 nan 4.350 nan 0.000 0.310 144 T C -0.859 173.833 174.700 -0.013 0.000 0.963 144 T CA -0.182 61.908 62.100 -0.016 0.000 0.985 144 T CB 0.164 69.024 68.868 -0.014 0.000 1.198 144 T HN 0.005 8.235 8.240 -0.017 0.000 0.508 145 D N 1.656 122.048 120.400 -0.014 0.000 2.392 145 D HA 0.162 nan 4.640 nan 0.000 0.246 145 D C -1.151 175.143 176.300 -0.010 0.000 1.013 145 D CA -2.498 51.496 54.000 -0.011 0.000 0.993 145 D CB 0.991 41.785 40.800 -0.011 0.000 1.219 145 D HN -0.641 7.720 8.370 -0.016 0.000 0.538 146 E N -0.677 119.519 120.200 -0.007 0.000 3.025 146 E HA -0.137 nan 4.350 nan 0.000 0.248 146 E C -0.612 175.983 176.600 -0.007 0.000 0.938 146 E CA -0.491 55.906 56.400 -0.005 0.000 0.958 146 E CB -0.532 29.166 29.700 -0.003 0.000 0.898 146 E HN 0.276 8.633 8.360 -0.006 0.000 0.537 147 P HA -0.072 nan 4.420 nan 0.000 0.267 147 P C -1.182 176.115 177.300 -0.005 0.000 1.201 147 P CA 0.159 63.255 63.100 -0.006 0.000 0.775 147 P CB 0.627 32.327 31.700 0.000 0.000 0.854 148 S N 0.657 116.352 115.700 -0.008 0.000 2.683 148 S HA 0.125 nan 4.470 nan 0.000 0.269 148 S C 0.548 175.139 174.600 -0.016 0.000 1.165 148 S CA -0.815 57.380 58.200 -0.009 0.000 0.840 148 S CB 1.380 64.573 63.200 -0.011 0.000 1.169 148 S HN 0.164 8.710 8.310 -0.012 -0.243 0.490 149 E N 3.722 123.912 120.200 -0.018 0.000 2.130 149 E HA -0.359 nan 4.350 nan 0.000 0.196 149 E C 1.552 178.122 176.600 -0.049 0.000 0.998 149 E CA 3.539 59.920 56.400 -0.031 0.000 0.806 149 E CB -0.493 29.189 29.700 -0.030 0.000 0.738 149 E HN 0.436 8.789 8.360 -0.013 0.000 0.459 150 K N -1.104 119.269 120.400 -0.045 0.000 2.211 150 K HA -0.276 nan 4.320 nan 0.000 0.204 150 K C 2.363 178.916 176.600 -0.078 0.000 1.047 150 K CA 2.579 58.832 56.287 -0.057 0.000 0.935 150 K CB -0.236 32.238 32.500 -0.043 0.000 0.728 150 K HN -0.564 7.646 8.250 -0.033 0.019 0.452 151 D N -1.335 119.024 120.400 -0.068 0.000 2.264 151 D HA -0.138 nan 4.640 nan 0.000 0.208 151 D C 0.555 176.769 176.300 -0.143 0.000 0.966 151 D CA 2.525 56.477 54.000 -0.080 0.000 0.864 151 D CB -0.024 40.752 40.800 -0.040 0.000 0.933 151 D HN -0.114 8.066 8.370 -0.049 0.160 0.499 152 A N -2.783 119.951 122.820 -0.144 0.000 2.147 152 A HA 0.120 nan 4.320 nan 0.000 0.211 152 A C 0.728 178.113 177.584 -0.331 0.000 1.160 152 A CA 0.993 52.899 52.037 -0.218 0.000 0.781 152 A CB 0.851 19.810 19.000 -0.070 0.000 0.842 152 A HN -0.186 7.745 8.150 -0.099 0.160 0.475 153 L N -0.438 120.650 121.223 -0.226 0.000 2.650 153 L HA -0.143 nan 4.340 nan 0.000 0.239 153 L C -0.739 175.997 176.870 -0.223 0.000 1.412 153 L CA -0.025 54.700 54.840 -0.192 0.000 1.219 153 L CB -2.259 39.730 42.059 -0.118 0.000 1.534 153 L HN -0.588 7.387 8.230 -0.170 0.153 0.430 154 Q N 0.721 120.295 119.800 -0.378 0.000 2.306 154 Q HA 0.367 nan 4.340 nan 0.000 0.265 154 Q C -2.330 173.590 176.000 -0.133 0.000 1.022 154 Q CA -3.514 52.110 55.803 -0.299 0.000 0.853 154 Q CB 1.632 30.090 28.738 -0.467 0.000 1.327 154 Q HN -0.326 7.525 8.270 -0.575 0.074 0.449 155 P HA 0.071 nan 4.420 nan 0.000 0.274 155 P C 0.242 177.665 177.300 0.206 0.000 1.231 155 P CA -0.646 62.498 63.100 0.074 0.000 0.790 155 P CB 1.281 33.012 31.700 0.052 0.000 0.951 156 G N 0.307 109.232 108.800 0.207 0.000 2.501 156 G HA2 -0.372 nan 3.960 nan 0.000 0.220 156 G HA3 -0.372 nan 3.960 nan 0.000 0.220 156 G C 1.613 176.654 174.900 0.236 0.000 1.114 156 G CA 1.751 46.995 45.100 0.240 0.000 0.757 156 G HN 0.802 9.178 8.290 0.144 0.000 0.559 157 R N 1.157 121.772 120.500 0.192 0.000 2.189 157 R HA -0.192 nan 4.340 nan 0.000 0.223 157 R C 1.134 177.553 176.300 0.199 0.000 1.092 157 R CA 1.752 57.956 56.100 0.174 0.000 0.989 157 R CB -0.237 30.128 30.300 0.108 0.000 0.876 157 R HN -0.449 7.860 8.270 0.156 0.055 0.457 158 N N -2.930 115.904 118.700 0.224 0.000 2.383 158 N HA 0.005 nan 4.740 nan 0.000 0.192 158 N C -0.020 175.632 175.510 0.237 0.000 1.141 158 N CA -0.102 53.087 53.050 0.232 0.000 0.851 158 N CB 0.244 38.875 38.487 0.239 0.000 0.976 158 N HN -0.215 8.163 8.380 0.246 0.149 0.465 159 L N 0.038 121.322 121.223 0.102 0.000 2.455 159 L HA -0.193 nan 4.340 nan 0.000 0.272 159 L C 0.523 177.297 176.870 -0.161 0.000 1.174 159 L CA 0.807 55.498 54.840 -0.249 0.000 0.869 159 L CB 0.274 41.961 42.059 -0.620 0.000 1.130 159 L HN -0.746 7.409 8.230 0.162 0.172 0.474 160 V N 2.716 122.549 119.914 -0.136 0.000 2.446 160 V HA -0.126 nan 4.120 nan 0.000 0.244 160 V C -0.818 175.206 176.094 -0.118 0.000 1.039 160 V CA 1.939 64.223 62.300 -0.026 0.000 1.045 160 V CB 0.015 31.883 31.823 0.074 0.000 0.681 160 V HN 0.773 8.760 8.190 -0.166 0.104 0.459 161 A N -5.292 117.374 122.820 -0.257 0.000 2.606 161 A HA 0.751 nan 4.320 nan 0.000 0.293 161 A C -3.092 174.278 177.584 -0.356 0.000 1.082 161 A CA -1.003 50.895 52.037 -0.233 0.000 0.685 161 A CB 3.365 22.334 19.000 -0.052 0.000 1.284 161 A HN -0.722 7.256 8.150 -0.288 0.000 0.408 162 A N -1.357 121.282 122.820 -0.302 0.000 2.612 162 A HA 0.991 nan 4.320 nan 0.000 0.293 162 A C -2.376 174.976 177.584 -0.387 0.000 1.075 162 A CA -0.684 51.137 52.037 -0.359 0.000 0.680 162 A CB 3.149 21.872 19.000 -0.463 0.000 1.279 162 A HN 0.425 8.478 8.150 -0.162 0.000 0.411 163 G N -1.965 106.294 108.800 -0.901 0.000 2.341 163 G HA2 0.715 nan 3.960 nan 0.000 0.299 163 G HA3 0.715 nan 3.960 nan 0.000 0.299 163 G C -3.502 170.803 174.900 -0.992 0.000 1.274 163 G CA 1.066 45.669 45.100 -0.828 0.000 0.853 163 G HN 0.569 8.171 8.290 -1.147 0.000 0.493 164 Y N -5.336 114.658 120.300 -0.510 0.000 2.656 164 Y HA 0.893 nan 4.550 nan 0.000 0.334 164 Y C -3.079 172.760 175.900 -0.102 0.000 1.179 164 Y CA -2.435 55.498 58.100 -0.279 0.000 1.050 164 Y CB 2.450 40.781 38.460 -0.215 0.000 1.308 164 Y HN 0.201 8.009 8.280 -0.788 0.000 0.456 165 A N -1.313 121.561 122.820 0.090 0.000 2.331 165 A HA 0.781 nan 4.320 nan 0.000 0.320 165 A C -2.824 174.565 177.584 -0.326 0.000 1.138 165 A CA -1.893 50.080 52.037 -0.106 0.000 0.790 165 A CB 2.192 21.153 19.000 -0.065 0.000 1.206 165 A HN 0.906 9.028 8.150 0.130 0.106 0.470 166 L N 4.111 125.162 121.223 -0.286 0.000 2.305 166 L HA 0.601 nan 4.340 nan 0.000 0.284 166 L C -2.058 174.611 176.870 -0.335 0.000 1.013 166 L CA -1.685 52.956 54.840 -0.331 0.000 0.819 166 L CB 2.855 44.799 42.059 -0.193 0.000 1.227 166 L HN 0.784 8.797 8.230 -0.177 0.111 0.417 167 Y N 6.822 127.148 120.300 0.042 0.000 2.821 167 Y HA 0.334 nan 4.550 nan 0.000 0.331 167 Y C -0.530 175.379 175.900 0.015 0.000 1.251 167 Y CA -1.873 56.248 58.100 0.035 0.000 1.494 167 Y CB -1.985 36.500 38.460 0.041 0.000 1.493 167 Y HN 0.758 8.789 8.280 -0.415 0.000 0.496 168 G N 1.339 110.192 108.800 0.089 0.000 3.310 168 G HA2 0.265 nan 3.960 nan 0.000 0.176 168 G HA3 0.265 nan 3.960 nan 0.000 0.176 168 G C 0.299 175.231 174.900 0.053 0.000 1.307 168 G CA -0.967 44.165 45.100 0.052 0.000 0.935 168 G HN -0.036 8.296 8.290 0.070 0.000 0.628 169 S N 0.144 115.864 115.700 0.033 0.000 2.419 169 S HA -0.125 nan 4.470 nan 0.000 0.233 169 S C 0.246 174.867 174.600 0.034 0.000 1.016 169 S CA 2.045 60.262 58.200 0.029 0.000 0.974 169 S CB 0.363 63.575 63.200 0.019 0.000 0.786 169 S HN 0.333 8.658 8.310 0.025 0.000 0.492 170 A N 0.836 123.680 122.820 0.040 0.000 2.527 170 A HA 0.280 nan 4.320 nan 0.000 0.293 170 A C -1.983 175.644 177.584 0.072 0.000 1.117 170 A CA -0.533 51.532 52.037 0.048 0.000 0.723 170 A CB 2.465 21.487 19.000 0.038 0.000 1.313 170 A HN -0.772 7.375 8.150 0.034 0.024 0.411 171 T N 1.537 116.154 114.554 0.105 0.000 2.767 171 T HA 0.525 nan 4.350 nan 0.000 0.288 171 T C -1.667 173.138 174.700 0.176 0.000 0.963 171 T CA 0.627 62.831 62.100 0.175 0.000 1.019 171 T CB 0.226 69.255 68.868 0.269 0.000 0.923 171 T HN 0.493 8.783 8.240 0.084 0.000 0.468 172 M N 7.106 126.761 119.600 0.092 0.000 2.464 172 M HA 0.820 nan 4.480 nan 0.000 0.308 172 M C -2.754 173.536 176.300 -0.017 0.000 1.127 172 M CA -1.006 54.331 55.300 0.062 0.000 0.913 172 M CB 4.185 36.726 32.600 -0.099 0.000 1.689 172 M HN 0.578 8.873 8.290 0.009 0.000 0.445 173 L N 5.767 126.959 121.223 -0.051 0.000 2.313 173 L HA 0.773 nan 4.340 nan 0.000 0.283 173 L C -2.540 174.208 176.870 -0.203 0.000 1.013 173 L CA -0.952 53.738 54.840 -0.250 0.000 0.816 173 L CB 3.024 44.671 42.059 -0.686 0.000 1.236 173 L HN 0.704 8.974 8.230 0.066 0.000 0.419 174 V N 7.290 126.955 119.914 -0.413 0.000 2.409 174 V HA 0.694 nan 4.120 nan 0.000 0.291 174 V C -2.072 173.839 176.094 -0.305 0.000 1.020 174 V CA -1.426 60.628 62.300 -0.411 0.000 0.848 174 V CB 1.362 32.717 31.823 -0.780 0.000 0.990 174 V HN 0.950 8.804 8.190 -0.560 0.000 0.430 175 L N 8.555 129.734 121.223 -0.074 0.000 2.333 175 L HA 0.885 nan 4.340 nan 0.000 0.280 175 L C -2.751 174.160 176.870 0.068 0.000 1.004 175 L CA -1.502 53.353 54.840 0.025 0.000 0.820 175 L CB 4.257 46.382 42.059 0.111 0.000 1.247 175 L HN 0.876 9.099 8.230 -0.013 0.000 0.416 176 A N 6.304 129.179 122.820 0.091 0.000 2.331 176 A HA 0.940 nan 4.320 nan 0.000 0.320 176 A C -2.183 175.575 177.584 0.289 0.000 1.138 176 A CA -1.485 50.671 52.037 0.199 0.000 0.790 176 A CB 2.258 21.428 19.000 0.284 0.000 1.206 176 A HN 0.922 9.100 8.150 0.047 0.000 0.470 177 M N 2.094 121.862 119.600 0.281 0.000 2.744 177 M HA 0.539 nan 4.480 nan 0.000 0.283 177 M C 0.883 177.329 176.300 0.244 0.000 1.275 177 M CA -1.100 54.359 55.300 0.265 0.000 0.796 177 M CB 4.082 36.787 32.600 0.174 0.000 1.739 177 M HN 0.370 8.794 8.290 0.224 0.000 0.454 178 V N 1.746 121.782 119.914 0.203 0.000 2.370 178 V HA -0.461 nan 4.120 nan 0.000 0.252 178 V C 0.728 176.868 176.094 0.077 0.000 1.068 178 V CA 3.557 65.937 62.300 0.133 0.000 1.061 178 V CB -0.182 31.706 31.823 0.108 0.000 0.656 178 V HN 0.962 9.267 8.190 0.192 0.000 0.455 179 N N -5.741 113.011 118.700 0.086 0.000 2.457 179 N HA -0.098 nan 4.740 nan 0.000 0.180 179 N C 0.658 176.209 175.510 0.069 0.000 1.050 179 N CA 0.661 53.753 53.050 0.069 0.000 0.906 179 N CB 0.023 38.555 38.487 0.075 0.000 0.968 179 N HN 0.027 8.439 8.380 0.106 0.031 0.445 180 G N -1.351 107.496 108.800 0.079 0.000 2.357 180 G HA2 -0.152 nan 3.960 nan 0.000 0.289 180 G HA3 -0.152 nan 3.960 nan 0.000 0.289 180 G C -2.998 171.947 174.900 0.075 0.000 1.302 180 G CA -0.475 44.658 45.100 0.055 0.000 0.936 180 G HN -0.485 7.703 8.290 0.100 0.162 0.513 181 V N 0.327 120.263 119.914 0.036 0.000 2.459 181 V HA 0.566 nan 4.120 nan 0.000 0.295 181 V C -1.396 174.681 176.094 -0.029 0.000 1.029 181 V CA -1.421 60.890 62.300 0.018 0.000 0.874 181 V CB 1.642 33.464 31.823 -0.003 0.000 0.985 181 V HN 0.350 8.551 8.190 0.017 0.000 0.438 182 N N 5.722 124.384 118.700 -0.065 0.000 2.225 182 N HA 0.658 nan 4.740 nan 0.000 0.298 182 N C -2.130 173.202 175.510 -0.297 0.000 1.076 182 N CA -0.450 52.453 53.050 -0.245 0.000 0.792 182 N CB 4.932 43.184 38.487 -0.392 0.000 1.498 182 N HN 0.466 8.838 8.380 -0.014 0.000 0.474 183 C N 1.206 120.248 119.300 -0.430 0.000 2.322 183 C HA 0.900 nan 4.460 nan 0.000 0.324 183 C C -1.431 173.254 174.990 -0.509 0.000 1.284 183 C CA -0.889 57.947 59.018 -0.303 0.000 1.606 183 C CB 0.692 28.358 27.740 -0.124 0.000 2.251 183 C HN 0.907 8.857 8.230 -0.467 0.000 0.502 184 F N 3.263 123.139 119.950 -0.122 0.000 2.477 184 F HA 0.654 nan 4.527 nan 0.000 0.335 184 F C -1.740 174.139 175.800 0.132 0.000 1.130 184 F CA -1.715 56.269 58.000 -0.027 0.000 0.948 184 F CB 2.770 41.721 39.000 -0.081 0.000 1.154 184 F HN 1.174 9.532 8.300 0.097 0.000 0.439 185 M N 4.188 123.954 119.600 0.277 0.000 2.233 185 M HA 0.575 nan 4.480 nan 0.000 0.355 185 M C -1.897 174.554 176.300 0.251 0.000 1.191 185 M CA -1.462 53.974 55.300 0.226 0.000 1.101 185 M CB 2.228 34.892 32.600 0.106 0.000 1.592 185 M HN 0.774 9.182 8.290 0.196 0.000 0.461 186 L N 5.916 127.229 121.223 0.150 0.000 2.331 186 L HA 0.323 nan 4.340 nan 0.000 0.278 186 L C -1.568 175.224 176.870 -0.130 0.000 1.106 186 L CA 0.077 54.782 54.840 -0.224 0.000 0.824 186 L CB 1.123 42.949 42.059 -0.388 0.000 1.142 186 L HN 0.454 8.805 8.230 0.202 0.000 0.443 187 D N 7.566 127.873 120.400 -0.155 0.000 2.443 187 D HA 0.369 nan 4.640 nan 0.000 0.221 187 D C -0.891 175.337 176.300 -0.120 0.000 1.097 187 D CA -3.453 50.494 54.000 -0.089 0.000 0.865 187 D CB 1.578 42.345 40.800 -0.056 0.000 1.034 187 D HN 0.241 8.481 8.370 -0.216 0.000 0.511 188 P HA -0.064 nan 4.420 nan 0.000 0.234 188 P C -0.456 176.803 177.300 -0.069 0.000 1.167 188 P CA 0.639 63.683 63.100 -0.094 0.000 0.763 188 P CB 0.024 31.684 31.700 -0.066 0.000 0.835 189 A N -0.139 122.649 122.820 -0.055 0.000 1.929 189 A HA -0.142 nan 4.320 nan 0.000 0.216 189 A C 1.003 178.561 177.584 -0.043 0.000 1.176 189 A CA 1.976 53.989 52.037 -0.040 0.000 0.628 189 A CB 0.329 19.311 19.000 -0.029 0.000 0.816 189 A HN 0.242 8.572 8.150 -0.054 -0.212 0.444 190 I N -7.989 112.549 120.570 -0.053 0.000 4.154 190 I HA 0.336 nan 4.170 nan 0.000 0.334 190 I C 0.408 176.483 176.117 -0.070 0.000 1.371 190 I CA -1.039 60.232 61.300 -0.049 0.000 1.110 190 I CB 0.981 38.961 38.000 -0.034 0.000 1.085 190 I HN -0.679 7.628 8.210 -0.061 -0.133 0.398 191 G N 1.895 110.632 108.800 -0.106 0.000 2.359 191 G HA2 -0.497 nan 3.960 nan 0.000 0.298 191 G HA3 -0.497 nan 3.960 nan 0.000 0.298 191 G C -2.099 172.700 174.900 -0.168 0.000 1.030 191 G CA 0.741 45.750 45.100 -0.151 0.000 1.149 191 G HN -0.105 8.016 8.290 -0.105 0.107 0.512 192 E N -1.291 118.790 120.200 -0.197 0.000 2.308 192 E HA 0.369 nan 4.350 nan 0.000 0.275 192 E C -1.897 174.599 176.600 -0.172 0.000 0.890 192 E CA -2.092 54.229 56.400 -0.132 0.000 0.754 192 E CB 4.189 33.869 29.700 -0.033 0.000 1.207 192 E HN -0.753 7.483 8.360 -0.206 0.000 0.426 193 F N 3.148 123.106 119.950 0.012 0.000 2.420 193 F HA 0.431 nan 4.527 nan 0.000 0.352 193 F C -0.407 175.483 175.800 0.150 0.000 1.108 193 F CA -0.022 58.015 58.000 0.062 0.000 1.162 193 F CB 0.883 39.874 39.000 -0.014 0.000 1.118 193 F HN 0.387 8.784 8.300 0.162 0.000 0.510 194 I N 3.435 124.218 120.570 0.354 0.000 2.377 194 I HA 0.515 nan 4.170 nan 0.000 0.293 194 I C -1.427 174.837 176.117 0.245 0.000 0.987 194 I CA -2.811 58.646 61.300 0.262 0.000 1.185 194 I CB 1.321 39.393 38.000 0.121 0.000 1.341 194 I HN 1.016 9.310 8.210 0.322 0.109 0.455 195 L N 8.677 129.982 121.223 0.137 0.000 2.500 195 L HA 0.040 nan 4.340 nan 0.000 0.272 195 L C -0.924 175.788 176.870 -0.265 0.000 1.149 195 L CA 0.991 55.569 54.840 -0.438 0.000 0.897 195 L CB -0.232 41.577 42.059 -0.417 0.000 1.178 195 L HN 0.364 8.725 8.230 0.218 0.000 0.473 196 V N 1.507 121.245 119.914 -0.293 0.000 3.572 196 V HA 0.396 nan 4.120 nan 0.000 0.260 196 V C -0.013 175.989 176.094 -0.154 0.000 1.324 196 V CA -0.623 61.588 62.300 -0.149 0.000 1.068 196 V CB 0.727 32.510 31.823 -0.066 0.000 0.837 196 V HN 0.780 8.717 8.190 -0.422 0.000 0.450 197 D N 2.238 122.500 120.400 -0.231 0.000 2.686 197 D HA 0.293 nan 4.640 nan 0.000 0.249 197 D C -2.317 173.847 176.300 -0.227 0.000 1.260 197 D CA -0.407 53.491 54.000 -0.170 0.000 0.910 197 D CB 2.968 43.698 40.800 -0.117 0.000 1.323 197 D HN -0.378 7.780 8.370 -0.354 0.000 0.561 198 R N 3.725 124.129 120.500 -0.160 0.000 2.346 198 R HA 0.158 nan 4.340 nan 0.000 0.311 198 R C -0.920 175.338 176.300 -0.071 0.000 0.983 198 R CA -0.551 55.467 56.100 -0.137 0.000 0.880 198 R CB 1.244 31.491 30.300 -0.088 0.000 1.100 198 R HN 0.254 8.454 8.270 -0.116 0.000 0.453 199 N N 1.980 120.652 118.700 -0.047 0.000 2.705 199 N HA -0.319 nan 4.740 nan 0.000 0.255 199 N C -0.197 175.297 175.510 -0.026 0.000 1.008 199 N CA 0.563 53.606 53.050 -0.013 0.000 0.742 199 N CB -0.593 37.898 38.487 0.007 0.000 0.906 199 N HN 0.259 8.605 8.380 -0.058 0.000 0.541 200 V N -2.220 117.670 119.914 -0.040 0.000 2.694 200 V HA -0.245 nan 4.120 nan 0.000 0.306 200 V C -0.886 175.192 176.094 -0.028 0.000 1.054 200 V CA 1.638 63.915 62.300 -0.038 0.000 1.161 200 V CB 0.494 32.290 31.823 -0.045 0.000 0.916 200 V HN -0.225 7.934 8.190 -0.052 0.000 0.490 201 K N 3.751 124.134 120.400 -0.028 0.000 2.443 201 K HA 0.270 nan 4.320 nan 0.000 0.252 201 K C -1.149 175.434 176.600 -0.028 0.000 0.933 201 K CA -1.691 54.580 56.287 -0.025 0.000 0.792 201 K CB 2.506 34.992 32.500 -0.023 0.000 1.185 201 K HN -0.192 8.039 8.250 -0.031 0.000 0.425 202 I N 4.044 124.600 120.570 -0.025 0.000 2.882 202 I HA -0.075 nan 4.170 nan 0.000 0.286 202 I C -0.843 175.256 176.117 -0.031 0.000 1.139 202 I CA -0.364 60.920 61.300 -0.027 0.000 1.379 202 I CB 1.137 39.129 38.000 -0.013 0.000 1.410 202 I HN 0.627 8.716 8.210 -0.021 0.109 0.594 203 K N 3.583 123.956 120.400 -0.045 0.000 2.295 203 K HA 0.009 nan 4.320 nan 0.000 0.270 203 K C 1.036 177.619 176.600 -0.029 0.000 1.011 203 K CA 0.153 56.408 56.287 -0.053 0.000 0.953 203 K CB 0.507 32.951 32.500 -0.094 0.000 0.956 203 K HN 0.323 8.541 8.250 -0.054 0.000 0.477 204 K N 1.020 121.407 120.400 -0.022 0.000 2.097 204 K HA -0.311 nan 4.320 nan 0.000 0.206 204 K C 0.092 176.699 176.600 0.012 0.000 1.049 204 K CA 3.127 59.412 56.287 -0.003 0.000 0.933 204 K CB 0.502 33.001 32.500 -0.002 0.000 0.717 204 K HN 0.434 8.667 8.250 -0.029 0.000 0.442 205 K N -2.845 117.553 120.400 -0.003 0.000 2.565 205 K HA 0.192 nan 4.320 nan 0.000 0.249 205 K C -1.279 175.294 176.600 -0.045 0.000 0.958 205 K CA -1.325 54.974 56.287 0.021 0.000 0.806 205 K CB 2.375 34.901 32.500 0.044 0.000 1.194 205 K HN -0.703 7.530 8.250 -0.028 0.000 0.434 206 G N 1.932 110.708 108.800 -0.039 0.000 2.557 206 G HA2 0.419 nan 3.960 nan 0.000 0.302 206 G HA3 0.419 nan 3.960 nan 0.000 0.302 206 G C -1.414 173.210 174.900 -0.460 0.000 1.311 206 G CA -1.526 43.462 45.100 -0.186 0.000 1.030 206 G HN 0.469 9.146 8.290 0.057 -0.352 0.509 207 S N -2.737 112.613 115.700 -0.584 0.000 2.855 207 S HA 0.128 nan 4.470 nan 0.000 0.249 207 S C -1.006 173.224 174.600 -0.617 0.000 1.033 207 S CA -0.519 57.086 58.200 -0.991 0.000 1.038 207 S CB 0.726 63.632 63.200 -0.491 0.000 0.960 207 S HN 0.205 8.277 8.310 -0.395 0.000 0.548 208 I N 0.513 120.936 120.570 -0.245 0.000 2.722 208 I HA 0.718 nan 4.170 nan 0.000 0.295 208 I C -2.345 173.971 176.117 0.330 0.000 1.161 208 I CA -0.705 60.656 61.300 0.103 0.000 1.032 208 I CB 4.503 42.581 38.000 0.130 0.000 1.244 208 I HN -0.795 7.291 8.210 -0.208 0.000 0.421 209 Y N 3.336 123.814 120.300 0.297 0.000 2.485 209 Y HA 0.798 nan 4.550 nan 0.000 0.345 209 Y C -2.641 173.399 175.900 0.232 0.000 0.998 209 Y CA -3.167 55.109 58.100 0.293 0.000 1.059 209 Y CB 2.913 41.532 38.460 0.264 0.000 1.234 209 Y HN 0.170 8.474 8.280 0.040 0.000 0.461 210 S N 1.052 116.888 115.700 0.225 0.000 2.647 210 S HA 0.400 nan 4.470 nan 0.000 0.300 210 S C -2.300 172.414 174.600 0.190 0.000 1.129 210 S CA -1.862 56.475 58.200 0.230 0.000 1.029 210 S CB 1.719 65.188 63.200 0.447 0.000 1.007 210 S HN 0.399 8.911 8.310 0.337 0.000 0.484 211 I N 2.776 123.358 120.570 0.020 0.000 2.882 211 I HA 0.101 nan 4.170 nan 0.000 0.298 211 I C -2.680 172.979 176.117 -0.763 0.000 1.462 211 I CA -0.610 60.515 61.300 -0.291 0.000 1.000 211 I CB 4.131 42.068 38.000 -0.105 0.000 1.340 211 I HN -0.029 8.166 8.210 -0.025 0.000 0.462 212 N N 5.155 123.290 118.700 -0.943 0.000 2.508 212 N HA -0.017 nan 4.740 nan 0.000 0.253 212 N C 0.616 175.968 175.510 -0.264 0.000 1.145 212 N CA -0.787 51.765 53.050 -0.829 0.000 0.973 212 N CB -0.669 37.468 38.487 -0.583 0.000 1.305 212 N HN 0.519 8.483 8.380 -0.694 0.000 0.506 213 E N 6.062 126.159 120.200 -0.172 0.000 2.533 213 E HA -0.177 nan 4.350 nan 0.000 0.201 213 E C 1.430 177.908 176.600 -0.203 0.000 1.097 213 E CA 1.196 57.580 56.400 -0.026 0.000 0.887 213 E CB -0.389 29.339 29.700 0.047 0.000 0.855 213 E HN 0.059 8.282 8.360 -0.227 0.000 0.540 214 G N -0.302 108.276 108.800 -0.370 0.000 2.650 214 G HA2 -0.092 nan 3.960 nan 0.000 0.214 214 G HA3 -0.092 nan 3.960 nan 0.000 0.214 214 G C 0.416 175.028 174.900 -0.480 0.000 1.136 214 G CA 0.746 45.599 45.100 -0.412 0.000 0.789 214 G HN -0.223 8.002 8.290 -0.451 -0.205 0.536 215 Y N -0.952 119.122 120.300 -0.376 0.000 2.493 215 Y HA 0.124 nan 4.550 nan 0.000 0.275 215 Y C 0.447 175.652 175.900 -1.159 0.000 1.183 215 Y CA -2.534 55.213 58.100 -0.589 0.000 1.258 215 Y CB -1.497 36.695 38.460 -0.446 0.000 1.108 215 Y HN -0.592 7.335 8.280 -0.504 0.051 0.521 216 A N 1.230 123.545 122.820 -0.842 0.000 1.896 216 A HA -0.469 nan 4.320 nan 0.000 0.220 216 A C 1.839 179.160 177.584 -0.438 0.000 1.206 216 A CA 3.693 55.313 52.037 -0.695 0.000 0.647 216 A CB -0.781 18.074 19.000 -0.242 0.000 0.828 216 A HN -0.457 7.196 8.150 -0.539 0.174 0.455 217 K N -1.880 118.359 120.400 -0.268 0.000 2.286 217 K HA -0.251 nan 4.320 nan 0.000 0.203 217 K C 1.076 177.601 176.600 -0.125 0.000 1.045 217 K CA 2.581 58.783 56.287 -0.142 0.000 0.935 217 K CB -0.248 32.195 32.500 -0.094 0.000 0.737 217 K HN 0.111 8.213 8.250 -0.247 0.000 0.460 218 E N -3.869 116.206 120.200 -0.208 0.000 2.452 218 E HA -0.020 nan 4.350 nan 0.000 0.197 218 E C 0.156 176.788 176.600 0.052 0.000 1.022 218 E CA -0.337 56.010 56.400 -0.089 0.000 0.890 218 E CB 0.729 30.381 29.700 -0.079 0.000 0.918 218 E HN -0.214 7.756 8.360 -0.356 0.177 0.496 219 F N 0.317 120.269 119.950 0.004 0.000 2.506 219 F HA -0.098 nan 4.527 nan 0.000 0.351 219 F C 0.503 176.281 175.800 -0.037 0.000 1.136 219 F CA -0.912 57.077 58.000 -0.019 0.000 1.298 219 F CB 0.067 39.050 39.000 -0.029 0.000 1.145 219 F HN -0.562 7.454 8.300 -0.274 0.120 0.593 220 D N 1.040 121.536 120.400 0.160 0.000 2.357 220 D HA 0.106 nan 4.640 nan 0.000 0.242 220 D C 0.158 176.414 176.300 -0.074 0.000 1.153 220 D CA -1.464 52.554 54.000 0.030 0.000 0.918 220 D CB -0.501 40.311 40.800 0.019 0.000 1.181 220 D HN 0.211 8.682 8.370 0.169 0.000 0.435 221 P HA -0.323 nan 4.420 nan 0.000 0.216 221 P C 0.573 177.543 177.300 -0.550 0.000 1.150 221 P CA 2.626 65.590 63.100 -0.225 0.000 0.843 221 P CB -0.048 31.605 31.700 -0.079 0.000 0.787 222 A N -1.524 120.813 122.820 -0.804 0.000 1.898 222 A HA -0.220 nan 4.320 nan 0.000 0.216 222 A C 2.425 179.663 177.584 -0.577 0.000 1.181 222 A CA 2.957 54.431 52.037 -0.939 0.000 0.620 222 A CB -0.760 17.393 19.000 -1.412 0.000 0.819 222 A HN -0.541 7.281 8.150 -0.682 -0.080 0.442 223 I N -2.059 118.220 120.570 -0.484 0.000 2.179 223 I HA -0.500 nan 4.170 nan 0.000 0.242 223 I C 1.948 177.965 176.117 -0.166 0.000 1.088 223 I CA 3.112 64.221 61.300 -0.318 0.000 1.357 223 I CB -1.165 36.575 38.000 -0.433 0.000 1.051 223 I HN -0.199 7.987 8.210 -0.508 -0.281 0.409 224 T N 1.541 116.037 114.554 -0.098 0.000 2.720 224 T HA -0.380 nan 4.350 nan 0.000 0.268 224 T C 2.067 176.743 174.700 -0.040 0.000 1.037 224 T CA 5.086 67.189 62.100 0.005 0.000 1.144 224 T CB -0.674 68.211 68.868 0.029 0.000 0.864 224 T HN -0.201 7.969 8.240 -0.116 0.000 0.444 225 E N 1.578 121.723 120.200 -0.091 0.000 2.072 225 E HA -0.318 nan 4.350 nan 0.000 0.190 225 E C 1.569 178.136 176.600 -0.055 0.000 0.982 225 E CA 2.868 59.233 56.400 -0.058 0.000 0.803 225 E CB -0.033 29.638 29.700 -0.048 0.000 0.755 225 E HN -0.436 7.741 8.360 -0.169 0.081 0.453 226 Y N 0.761 120.940 120.300 -0.202 0.000 2.097 226 Y HA -0.397 nan 4.550 nan 0.000 0.282 226 Y C 1.949 177.687 175.900 -0.270 0.000 1.152 226 Y CA 3.480 61.448 58.100 -0.220 0.000 1.136 226 Y CB 0.052 38.375 38.460 -0.229 0.000 0.975 226 Y HN -0.382 7.891 8.280 -0.011 0.000 0.498 227 I N -2.147 118.275 120.570 -0.246 0.000 2.264 227 I HA -0.660 nan 4.170 nan 0.000 0.248 227 I C 1.854 177.762 176.117 -0.348 0.000 1.111 227 I CA 3.748 64.802 61.300 -0.409 0.000 1.382 227 I CB -0.423 37.482 38.000 -0.158 0.000 1.060 227 I HN 0.082 8.251 8.210 -0.069 0.000 0.418 228 Q N -0.763 118.938 119.800 -0.165 0.000 2.084 228 Q HA -0.318 nan 4.340 nan 0.000 0.202 228 Q C 2.253 178.210 176.000 -0.071 0.000 0.978 228 Q CA 3.031 58.815 55.803 -0.032 0.000 0.844 228 Q CB -0.632 28.101 28.738 -0.007 0.000 0.898 228 Q HN -0.508 7.580 8.270 -0.131 0.103 0.426 229 R N -2.416 117.957 120.500 -0.212 0.000 2.115 229 R HA -0.320 nan 4.340 nan 0.000 0.230 229 R C 1.895 177.969 176.300 -0.376 0.000 1.111 229 R CA 2.854 58.807 56.100 -0.245 0.000 0.976 229 R CB -0.119 30.012 30.300 -0.283 0.000 0.870 229 R HN -0.248 7.783 8.270 -0.243 0.093 0.445 230 K N -2.842 117.196 120.400 -0.603 0.000 2.155 230 K HA -0.094 nan 4.320 nan 0.000 0.203 230 K C 1.850 178.223 176.600 -0.378 0.000 1.052 230 K CA 2.433 58.310 56.287 -0.682 0.000 0.948 230 K CB 0.068 31.933 32.500 -1.058 0.000 0.728 230 K HN -0.314 7.415 8.250 -0.677 0.115 0.448 231 K N -1.830 118.368 120.400 -0.338 0.000 2.137 231 K HA -0.108 nan 4.320 nan 0.000 0.202 231 K C 1.019 177.253 176.600 -0.611 0.000 1.052 231 K CA 2.621 58.662 56.287 -0.410 0.000 0.961 231 K CB 0.956 33.206 32.500 -0.416 0.000 0.741 231 K HN -0.664 7.388 8.250 -0.330 0.000 0.452 232 F N -0.911 118.974 119.950 -0.108 0.000 2.564 232 F HA 0.343 nan 4.527 nan 0.000 0.361 232 F C -2.372 173.372 175.800 -0.094 0.000 1.161 232 F CA -2.998 54.957 58.000 -0.076 0.000 1.198 232 F CB 0.507 39.470 39.000 -0.062 0.000 1.424 232 F HN -0.254 8.066 8.300 0.032 0.000 0.517 233 P HA 0.129 nan 4.420 nan 0.000 0.262 233 P C -1.050 176.259 177.300 0.014 0.000 1.199 233 P CA -1.478 61.609 63.100 -0.022 0.000 0.763 233 P CB -0.070 31.612 31.700 -0.030 0.000 0.790 234 P HA -0.146 nan 4.420 nan 0.000 0.222 234 P C -0.935 176.369 177.300 0.006 0.000 1.147 234 P CA 2.055 65.158 63.100 0.005 0.000 0.790 234 P CB -0.397 31.299 31.700 -0.007 0.000 0.780 235 D N -4.208 116.194 120.400 0.003 0.000 2.342 235 D HA -0.101 nan 4.640 nan 0.000 0.221 235 D C 0.122 176.430 176.300 0.013 0.000 1.101 235 D CA -0.908 53.096 54.000 0.007 0.000 0.837 235 D CB -0.457 40.347 40.800 0.007 0.000 0.938 235 D HN -0.210 8.117 8.370 -0.004 0.041 0.508 236 N N -1.128 117.582 118.700 0.017 0.000 2.741 236 N HA -0.353 nan 4.740 nan 0.000 0.250 236 N C -0.664 174.859 175.510 0.022 0.000 1.115 236 N CA 0.988 54.051 53.050 0.022 0.000 0.724 236 N CB -0.797 37.703 38.487 0.021 0.000 1.090 236 N HN 0.082 8.282 8.380 0.018 0.190 0.558 237 S N -1.274 114.439 115.700 0.022 0.000 2.632 237 S HA 0.086 nan 4.470 nan 0.000 0.267 237 S C -0.709 173.913 174.600 0.038 0.000 1.276 237 S CA -0.255 57.964 58.200 0.033 0.000 0.998 237 S CB 1.811 65.038 63.200 0.044 0.000 0.953 237 S HN -0.734 7.735 8.310 0.016 -0.148 0.547 238 A N 1.293 124.143 122.820 0.050 0.000 2.511 238 A HA 0.114 nan 4.320 nan 0.000 0.242 238 A C -1.524 176.114 177.584 0.090 0.000 1.069 238 A CA -1.390 50.679 52.037 0.053 0.000 0.763 238 A CB -0.881 18.148 19.000 0.049 0.000 1.001 238 A HN 0.145 8.325 8.150 0.050 0.000 0.498 239 P HA 0.061 nan 4.420 nan 0.000 0.272 239 P C -1.562 175.882 177.300 0.240 0.000 1.240 239 P CA -0.452 62.689 63.100 0.068 0.000 0.791 239 P CB 0.537 32.212 31.700 -0.041 0.000 0.978 240 Y N 0.192 120.506 120.300 0.023 0.000 2.301 240 Y HA -0.004 nan 4.550 nan 0.000 0.325 240 Y C 0.594 176.588 175.900 0.156 0.000 1.203 240 Y CA -0.272 57.900 58.100 0.119 0.000 1.255 240 Y CB 1.056 39.651 38.460 0.226 0.000 1.232 240 Y HN -0.018 8.394 8.280 0.220 0.000 0.501 241 G N 0.686 109.610 108.800 0.208 0.000 2.476 241 G HA2 0.101 nan 3.960 nan 0.000 0.269 241 G HA3 0.101 nan 3.960 nan 0.000 0.269 241 G C -2.577 172.313 174.900 -0.017 0.000 1.195 241 G CA -0.813 44.340 45.100 0.089 0.000 0.843 241 G HN 0.343 8.711 8.290 0.130 0.000 0.545 242 A N 1.336 124.076 122.820 -0.133 0.000 2.325 242 A HA 0.753 nan 4.320 nan 0.000 0.333 242 A C -0.946 176.536 177.584 -0.170 0.000 1.155 242 A CA -0.905 50.904 52.037 -0.381 0.000 0.814 242 A CB 1.772 20.506 19.000 -0.444 0.000 1.206 242 A HN -0.030 8.084 8.150 -0.059 0.000 0.482 243 R N 1.743 122.164 120.500 -0.132 0.000 2.535 243 R HA 0.190 nan 4.340 nan 0.000 0.274 243 R C -2.076 174.309 176.300 0.143 0.000 1.090 243 R CA -0.543 55.560 56.100 0.004 0.000 0.930 243 R CB 4.020 34.324 30.300 0.006 0.000 1.223 243 R HN 0.104 8.245 8.270 -0.214 0.000 0.441 244 Y N 2.992 123.289 120.300 -0.005 0.000 2.441 244 Y HA 0.035 nan 4.550 nan 0.000 0.345 244 Y C -1.247 174.689 175.900 0.059 0.000 1.129 244 Y CA -0.283 57.850 58.100 0.055 0.000 1.333 244 Y CB 0.307 38.794 38.460 0.044 0.000 1.104 244 Y HN -0.195 8.168 8.280 0.139 0.000 0.551 245 V N 5.752 125.548 119.914 -0.196 0.000 2.407 245 V HA -0.207 nan 4.120 nan 0.000 0.248 245 V C 0.573 176.527 176.094 -0.233 0.000 1.055 245 V CA 2.367 64.569 62.300 -0.164 0.000 1.049 245 V CB 0.015 31.758 31.823 -0.134 0.000 0.662 245 V HN 0.645 9.033 8.190 -0.154 -0.290 0.455 246 G N -2.651 105.829 108.800 -0.534 0.000 2.179 246 G HA2 -0.312 nan 3.960 nan 0.000 0.220 246 G HA3 -0.312 nan 3.960 nan 0.000 0.220 246 G C -0.881 173.943 174.900 -0.125 0.000 0.990 246 G CA -0.241 44.676 45.100 -0.305 0.000 0.646 246 G HN -0.186 7.817 8.290 -0.893 -0.250 0.517 247 S N 0.927 116.533 115.700 -0.157 0.000 2.659 247 S HA 0.303 nan 4.470 nan 0.000 0.312 247 S C -0.200 174.300 174.600 -0.166 0.000 1.114 247 S CA -1.557 56.587 58.200 -0.093 0.000 1.063 247 S CB 1.685 64.841 63.200 -0.072 0.000 0.996 247 S HN -0.823 7.380 8.310 -0.223 -0.027 0.478 248 M N 7.225 126.741 119.600 -0.140 0.000 2.089 248 M HA -0.452 nan 4.480 nan 0.000 0.257 248 M C 0.610 176.654 176.300 -0.426 0.000 1.071 248 M CA 4.847 59.961 55.300 -0.310 0.000 1.096 248 M CB 0.010 32.505 32.600 -0.174 0.000 1.330 248 M HN 0.761 9.021 8.290 -0.050 0.000 0.403 249 V N -2.506 117.210 119.914 -0.330 0.000 2.392 249 V HA -0.456 nan 4.120 nan 0.000 0.249 249 V C 1.715 177.593 176.094 -0.360 0.000 1.059 249 V CA 3.885 65.920 62.300 -0.442 0.000 1.051 249 V CB -1.594 30.026 31.823 -0.338 0.000 0.658 249 V HN 0.078 8.130 8.190 -0.229 0.000 0.455 250 A N -0.899 121.780 122.820 -0.235 0.000 1.897 250 A HA -0.279 nan 4.320 nan 0.000 0.215 250 A C 1.931 179.422 177.584 -0.155 0.000 1.181 250 A CA 3.276 55.227 52.037 -0.142 0.000 0.620 250 A CB -0.729 18.209 19.000 -0.103 0.000 0.821 250 A HN -0.292 7.629 8.150 -0.216 0.100 0.443 251 D N -0.560 119.686 120.400 -0.256 0.000 2.097 251 D HA -0.223 nan 4.640 nan 0.000 0.197 251 D C 2.588 178.703 176.300 -0.307 0.000 0.984 251 D CA 3.751 57.597 54.000 -0.255 0.000 0.826 251 D CB -0.048 40.569 40.800 -0.305 0.000 0.973 251 D HN -0.227 7.964 8.370 -0.299 0.000 0.460 252 V N 0.118 119.731 119.914 -0.502 0.000 2.307 252 V HA -0.381 nan 4.120 nan 0.000 0.245 252 V C 1.625 177.604 176.094 -0.191 0.000 1.045 252 V CA 4.730 66.801 62.300 -0.382 0.000 1.024 252 V CB -0.625 30.916 31.823 -0.470 0.000 0.651 252 V HN 0.718 8.420 8.190 -0.626 0.112 0.449 253 H N 0.226 119.138 119.070 -0.263 0.000 2.352 253 H HA -0.355 nan 4.556 nan 0.000 0.299 253 H C 1.850 177.175 175.328 -0.005 0.000 1.097 253 H CA 4.045 60.059 56.048 -0.058 0.000 1.311 253 H CB 0.086 29.845 29.762 -0.005 0.000 1.377 253 H HN -0.203 7.935 8.280 -0.236 0.000 0.504 254 R N -1.988 118.477 120.500 -0.059 0.000 2.092 254 R HA -0.288 nan 4.340 nan 0.000 0.231 254 R C 2.268 178.565 176.300 -0.005 0.000 1.119 254 R CA 3.560 59.635 56.100 -0.042 0.000 0.970 254 R CB -0.157 30.140 30.300 -0.006 0.000 0.864 254 R HN -0.293 7.960 8.270 -0.025 0.003 0.440 255 T N 2.942 117.491 114.554 -0.007 0.000 2.708 255 T HA -0.224 nan 4.350 nan 0.000 0.266 255 T C 2.405 177.106 174.700 0.002 0.000 1.037 255 T CA 4.641 66.765 62.100 0.041 0.000 1.146 255 T CB -0.574 68.335 68.868 0.068 0.000 0.865 255 T HN -0.299 7.818 8.240 -0.041 0.098 0.435 256 L N 0.975 122.166 121.223 -0.053 0.000 2.046 256 L HA -0.263 nan 4.340 nan 0.000 0.208 256 L C 1.211 178.026 176.870 -0.092 0.000 1.077 256 L CA 3.270 58.074 54.840 -0.061 0.000 0.747 256 L CB -0.103 41.924 42.059 -0.053 0.000 0.896 256 L HN 0.083 8.268 8.230 -0.076 0.000 0.432 257 V N -2.455 117.362 119.914 -0.162 0.000 2.446 257 V HA -0.222 nan 4.120 nan 0.000 0.244 257 V C 1.633 177.741 176.094 0.022 0.000 1.039 257 V CA 3.406 65.640 62.300 -0.110 0.000 1.045 257 V CB 0.039 31.738 31.823 -0.206 0.000 0.681 257 V HN -0.530 7.516 8.190 -0.241 0.000 0.459 258 Y N -0.959 119.284 120.300 -0.095 0.000 2.481 258 Y HA 0.145 nan 4.550 nan 0.000 0.258 258 Y C -0.375 175.495 175.900 -0.051 0.000 1.103 258 Y CA 0.609 58.671 58.100 -0.063 0.000 1.287 258 Y CB 2.348 40.775 38.460 -0.055 0.000 1.108 258 Y HN 0.080 8.313 8.280 0.098 0.106 0.529 259 G N -3.230 105.546 108.800 -0.040 0.000 2.663 259 G HA2 -0.370 nan 3.960 nan 0.000 0.686 259 G HA3 -0.370 nan 3.960 nan 0.000 0.686 259 G C -1.295 173.604 174.900 -0.002 0.000 1.288 259 G CA -0.587 44.466 45.100 -0.078 0.000 0.836 259 G HN -0.465 7.733 8.290 0.027 0.108 0.584 260 G N -1.228 107.593 108.800 0.035 0.000 2.306 260 G HA2 -0.194 nan 3.960 nan 0.000 0.262 260 G HA3 -0.194 nan 3.960 nan 0.000 0.262 260 G C -2.903 172.118 174.900 0.202 0.000 1.263 260 G CA -0.347 44.831 45.100 0.129 0.000 1.088 260 G HN -0.085 8.220 8.290 0.025 0.000 0.489 261 I N -0.300 120.439 120.570 0.281 0.000 2.752 261 I HA 0.966 nan 4.170 nan 0.000 0.295 261 I C -2.995 173.321 176.117 0.331 0.000 1.219 261 I CA -2.371 59.098 61.300 0.282 0.000 1.030 261 I CB 3.821 41.998 38.000 0.295 0.000 1.259 261 I HN -0.189 8.211 8.210 0.317 0.000 0.423 262 F N 8.217 128.257 119.950 0.149 0.000 2.532 262 F HA 0.889 nan 4.527 nan 0.000 0.321 262 F C -2.742 173.145 175.800 0.145 0.000 1.089 262 F CA -2.225 55.872 58.000 0.162 0.000 0.926 262 F CB 4.266 43.342 39.000 0.126 0.000 1.168 262 F HN 0.735 9.224 8.300 0.315 0.000 0.459 263 M N 4.719 123.897 119.600 -0.703 0.000 2.371 263 M HA 0.450 nan 4.480 nan 0.000 0.287 263 M C -2.542 173.407 176.300 -0.586 0.000 1.149 263 M CA -0.382 54.612 55.300 -0.510 0.000 0.929 263 M CB 4.068 36.517 32.600 -0.252 0.000 1.683 263 M HN 0.586 8.404 8.290 -0.787 0.000 0.470 264 Y N 2.737 122.800 120.300 -0.396 0.000 2.544 264 Y HA 0.436 nan 4.550 nan 0.000 0.347 264 Y C -3.025 172.816 175.900 -0.099 0.000 1.089 264 Y CA -2.431 55.560 58.100 -0.181 0.000 1.230 264 Y CB 2.074 40.494 38.460 -0.068 0.000 1.101 264 Y HN 0.634 8.829 8.280 -0.142 0.000 0.641 265 P HA 0.147 nan 4.420 nan 0.000 0.289 265 P C -1.688 175.685 177.300 0.122 0.000 1.299 265 P CA -1.033 62.085 63.100 0.029 0.000 0.766 265 P CB 1.029 32.671 31.700 -0.097 0.000 1.226 266 A N -2.210 120.665 122.820 0.091 0.000 2.322 266 A HA 0.196 nan 4.320 nan 0.000 0.269 266 A C -1.454 176.191 177.584 0.102 0.000 1.094 266 A CA -0.053 52.038 52.037 0.092 0.000 0.807 266 A CB 1.085 20.122 19.000 0.062 0.000 1.047 266 A HN 0.235 8.426 8.150 0.070 0.000 0.487 267 N N 0.070 118.803 118.700 0.056 0.000 3.378 267 N HA 0.153 nan 4.740 nan 0.000 0.294 267 N C 0.439 175.940 175.510 -0.015 0.000 1.544 267 N CA -0.720 52.342 53.050 0.021 0.000 0.872 267 N CB 1.038 39.495 38.487 -0.050 0.000 1.670 267 N HN -0.326 8.079 8.380 0.040 0.000 0.551 268 K N -1.847 118.535 120.400 -0.030 0.000 2.113 268 K HA -0.319 nan 4.320 nan 0.000 0.208 268 K C 0.673 177.260 176.600 -0.022 0.000 1.047 268 K CA 2.830 59.108 56.287 -0.017 0.000 0.928 268 K CB 0.062 32.557 32.500 -0.007 0.000 0.716 268 K HN 0.353 8.583 8.250 -0.034 0.000 0.446 269 K N 0.006 120.370 120.400 -0.060 0.000 2.095 269 K HA -0.087 nan 4.320 nan 0.000 0.258 269 K C -0.955 175.636 176.600 -0.015 0.000 1.120 269 K CA -1.050 55.214 56.287 -0.038 0.000 1.026 269 K CB -1.999 30.456 32.500 -0.076 0.000 1.256 269 K HN -0.230 8.226 8.250 -0.119 -0.277 0.360 270 S N 4.667 120.365 115.700 -0.003 0.000 3.285 270 S HA -0.246 nan 4.470 nan 0.000 0.852 270 S C -0.769 173.837 174.600 0.011 0.000 1.066 270 S CA -0.410 57.793 58.200 0.004 0.000 1.184 270 S CB 0.502 63.702 63.200 0.000 0.000 0.953 270 S HN 0.064 8.358 8.310 -0.001 0.015 0.299 271 P HA -0.041 nan 4.420 nan 0.000 0.237 271 P C -1.148 176.163 177.300 0.019 0.000 1.178 271 P CA 1.184 64.296 63.100 0.020 0.000 0.766 271 P CB -0.025 31.686 31.700 0.017 0.000 0.876 272 K N -4.753 115.654 120.400 0.011 0.000 2.374 272 K HA 0.022 nan 4.320 nan 0.000 0.196 272 K C 0.244 176.845 176.600 0.002 0.000 1.023 272 K CA -0.367 55.922 56.287 0.004 0.000 1.103 272 K CB 0.335 32.834 32.500 -0.002 0.000 0.848 272 K HN -0.439 7.743 8.250 0.009 0.073 0.528 273 G N -0.686 108.124 108.800 0.017 0.000 2.655 273 G HA2 -0.365 nan 3.960 nan 0.000 0.680 273 G HA3 -0.365 nan 3.960 nan 0.000 0.680 273 G C -1.947 172.925 174.900 -0.046 0.000 1.302 273 G CA -0.366 44.746 45.100 0.020 0.000 0.872 273 G HN -0.527 7.613 8.290 0.023 0.164 0.540 274 K N -0.057 120.235 120.400 -0.180 0.000 2.344 274 K HA 0.089 nan 4.320 nan 0.000 0.200 274 K C 0.330 176.795 176.600 -0.225 0.000 1.132 274 K CA 0.136 56.271 56.287 -0.253 0.000 0.935 274 K CB 1.118 33.329 32.500 -0.482 0.000 1.089 274 K HN 0.159 8.262 8.250 -0.246 0.000 0.496 275 L N 0.130 121.184 121.223 -0.281 0.000 2.490 275 L HA -0.085 nan 4.340 nan 0.000 0.274 275 L C -0.584 176.225 176.870 -0.102 0.000 1.201 275 L CA 0.224 54.976 54.840 -0.146 0.000 0.869 275 L CB -0.047 41.958 42.059 -0.089 0.000 1.123 275 L HN -0.248 7.738 8.230 -0.406 0.000 0.484 276 R N 1.618 122.056 120.500 -0.104 0.000 2.340 276 R HA 0.072 nan 4.340 nan 0.000 0.300 276 R C 0.787 176.905 176.300 -0.304 0.000 1.069 276 R CA 0.475 56.436 56.100 -0.231 0.000 0.984 276 R CB 0.371 30.457 30.300 -0.356 0.000 1.003 276 R HN 0.273 8.894 8.270 -0.051 -0.382 0.459 277 L N 6.474 127.540 121.223 -0.261 0.000 1.970 277 L HA -0.283 nan 4.340 nan 0.000 0.212 277 L C 0.589 177.335 176.870 -0.206 0.000 1.071 277 L CA 3.803 58.532 54.840 -0.184 0.000 0.751 277 L CB 0.034 42.019 42.059 -0.122 0.000 0.889 277 L HN 0.916 8.898 8.230 -0.228 0.112 0.432 278 L N -3.390 117.644 121.223 -0.314 0.000 2.046 278 L HA -0.348 nan 4.340 nan 0.000 0.208 278 L C 1.447 178.267 176.870 -0.083 0.000 1.077 278 L CA 2.977 57.719 54.840 -0.164 0.000 0.747 278 L CB -0.087 41.907 42.059 -0.110 0.000 0.896 278 L HN 0.007 7.996 8.230 -0.401 0.000 0.432 279 Y N -11.262 109.060 120.300 0.036 0.000 2.531 279 Y HA 0.156 nan 4.550 nan 0.000 0.249 279 Y C -0.652 175.264 175.900 0.026 0.000 1.168 279 Y CA -1.961 56.160 58.100 0.035 0.000 1.226 279 Y CB -0.472 37.994 38.460 0.009 0.000 1.177 279 Y HN -0.380 7.171 8.280 -1.214 0.000 0.527 280 E N -0.963 119.245 120.200 0.012 0.000 2.905 280 E HA 0.093 nan 4.350 nan 0.000 0.197 280 E C 1.421 178.023 176.600 0.003 0.000 1.016 280 E CA 1.174 57.599 56.400 0.041 0.000 1.307 280 E CB 2.088 31.817 29.700 0.048 0.000 1.255 280 E HN -0.652 7.604 8.360 -0.173 0.000 0.527 281 C N 1.024 120.309 119.300 -0.025 0.000 2.489 281 C HA -0.177 nan 4.460 nan 0.000 0.279 281 C C 1.668 176.673 174.990 0.025 0.000 1.266 281 C CA 4.802 63.826 59.018 0.009 0.000 1.707 281 C CB -0.927 26.811 27.740 -0.003 0.000 2.059 281 C HN 0.379 8.563 8.230 -0.077 0.000 0.481 282 N N 0.192 118.902 118.700 0.017 0.000 2.036 282 N HA -0.236 nan 4.740 nan 0.000 0.195 282 N C -1.059 174.485 175.510 0.057 0.000 1.037 282 N CA 4.977 58.056 53.050 0.050 0.000 0.855 282 N CB -1.659 36.869 38.487 0.067 0.000 1.033 282 N HN 0.066 8.439 8.380 -0.013 0.000 0.423 283 P HA -0.234 nan 4.420 nan 0.000 0.215 283 P C 1.238 178.576 177.300 0.063 0.000 1.153 283 P CA 3.107 66.194 63.100 -0.021 0.000 0.853 283 P CB -0.228 31.422 31.700 -0.082 0.000 0.788 284 M N -3.530 116.100 119.600 0.049 0.000 2.132 284 M HA -0.221 nan 4.480 nan 0.000 0.263 284 M C 2.162 178.510 176.300 0.081 0.000 1.065 284 M CA 1.598 56.930 55.300 0.054 0.000 1.122 284 M CB -1.335 31.261 32.600 -0.007 0.000 1.365 284 M HN -0.797 7.509 8.290 0.026 0.000 0.411 285 A N -0.127 122.744 122.820 0.086 0.000 1.933 285 A HA -0.265 nan 4.320 nan 0.000 0.218 285 A C 1.763 179.399 177.584 0.086 0.000 1.175 285 A CA 3.101 55.185 52.037 0.078 0.000 0.628 285 A CB -1.058 17.985 19.000 0.073 0.000 0.814 285 A HN 0.451 8.648 8.150 0.078 0.000 0.444 286 Y N -0.624 119.677 120.300 0.001 0.000 2.163 286 Y HA -0.454 nan 4.550 nan 0.000 0.288 286 Y C 1.972 177.873 175.900 0.001 0.000 1.136 286 Y CA 4.409 62.506 58.100 -0.005 0.000 1.147 286 Y CB 0.342 38.785 38.460 -0.028 0.000 0.987 286 Y HN 0.083 8.405 8.280 0.225 0.093 0.509 287 V N 0.154 120.185 119.914 0.194 0.000 2.295 287 V HA -0.546 nan 4.120 nan 0.000 0.246 287 V C 2.268 178.380 176.094 0.031 0.000 1.049 287 V CA 4.817 67.189 62.300 0.120 0.000 1.024 287 V CB -0.858 31.066 31.823 0.169 0.000 0.648 287 V HN 0.155 8.483 8.190 0.230 0.000 0.447 288 M N -1.639 117.983 119.600 0.036 0.000 2.065 288 M HA -0.463 nan 4.480 nan 0.000 0.259 288 M C 2.457 178.738 176.300 -0.031 0.000 1.069 288 M CA 2.455 57.763 55.300 0.013 0.000 1.110 288 M CB -1.517 31.102 32.600 0.032 0.000 1.328 288 M HN 0.086 8.415 8.290 0.065 0.000 0.405 289 E N -0.427 119.732 120.200 -0.070 0.000 2.077 289 E HA -0.365 nan 4.350 nan 0.000 0.193 289 E C 3.029 179.544 176.600 -0.141 0.000 0.989 289 E CA 3.136 59.472 56.400 -0.107 0.000 0.800 289 E CB -0.238 29.380 29.700 -0.137 0.000 0.746 289 E HN 0.193 8.518 8.360 -0.058 0.000 0.452 290 K N -1.477 118.796 120.400 -0.211 0.000 2.209 290 K HA -0.219 nan 4.320 nan 0.000 0.204 290 K C 1.596 178.148 176.600 -0.081 0.000 1.048 290 K CA 1.982 58.165 56.287 -0.175 0.000 0.940 290 K CB -0.414 31.966 32.500 -0.200 0.000 0.729 290 K HN -0.075 8.015 8.250 -0.267 0.000 0.451 291 A N -5.216 117.571 122.820 -0.056 0.000 2.251 291 A HA 0.143 nan 4.320 nan 0.000 0.209 291 A C -0.166 177.400 177.584 -0.029 0.000 1.187 291 A CA -0.061 51.957 52.037 -0.031 0.000 0.823 291 A CB -0.158 18.833 19.000 -0.014 0.000 0.846 291 A HN -0.175 7.810 8.150 -0.061 0.128 0.486 292 G N -3.722 105.056 108.800 -0.037 0.000 2.132 292 G HA2 -0.307 nan 3.960 nan 0.000 0.228 292 G HA3 -0.307 nan 3.960 nan 0.000 0.228 292 G C -0.428 174.461 174.900 -0.018 0.000 1.000 292 G CA -0.200 44.883 45.100 -0.028 0.000 0.693 292 G HN -0.107 7.944 8.290 -0.053 0.208 0.515 293 G N -0.669 108.121 108.800 -0.016 0.000 3.016 293 G HA2 0.779 nan 3.960 nan 0.000 0.270 293 G HA3 0.779 nan 3.960 nan 0.000 0.270 293 G C -1.968 172.931 174.900 -0.003 0.000 1.352 293 G CA -1.226 43.873 45.100 -0.001 0.000 1.060 293 G HN -0.107 8.070 8.290 -0.025 0.097 0.538 294 L N -1.562 119.667 121.223 0.009 0.000 2.323 294 L HA 0.349 nan 4.340 nan 0.000 0.265 294 L C -1.804 175.076 176.870 0.017 0.000 1.012 294 L CA -1.032 53.811 54.840 0.005 0.000 0.820 294 L CB 3.855 45.914 42.059 0.000 0.000 1.334 294 L HN -0.039 8.203 8.230 0.021 0.000 0.427 295 A N -1.156 121.670 122.820 0.010 0.000 2.476 295 A HA 0.559 nan 4.320 nan 0.000 0.280 295 A C -2.063 175.520 177.584 -0.002 0.000 1.081 295 A CA -0.291 51.759 52.037 0.022 0.000 0.753 295 A CB 2.115 21.137 19.000 0.036 0.000 1.248 295 A HN -0.003 8.147 8.150 -0.001 0.000 0.424 296 T N 4.314 118.856 114.554 -0.020 0.000 2.883 296 T HA 0.660 nan 4.350 nan 0.000 0.296 296 T C -0.532 174.120 174.700 -0.081 0.000 1.117 296 T CA -1.831 60.234 62.100 -0.058 0.000 1.006 296 T CB 3.359 72.174 68.868 -0.088 0.000 1.191 296 T HN 0.589 8.822 8.240 -0.012 0.000 0.508 297 T N 0.548 115.035 114.554 -0.112 0.000 3.107 297 T HA 0.417 nan 4.350 nan 0.000 0.249 297 T C 1.177 175.718 174.700 -0.265 0.000 1.096 297 T CA -1.173 60.848 62.100 -0.131 0.000 1.012 297 T CB 0.550 69.356 68.868 -0.103 0.000 0.977 297 T HN 0.683 8.857 8.240 -0.109 0.000 0.527 298 G N 1.795 110.376 108.800 -0.364 0.000 2.339 298 G HA2 -0.278 nan 3.960 nan 0.000 0.209 298 G HA3 -0.278 nan 3.960 nan 0.000 0.209 298 G C -0.278 174.281 174.900 -0.568 0.000 1.015 298 G CA 0.581 45.219 45.100 -0.769 0.000 0.635 298 G HN 0.195 8.258 8.290 -0.258 0.072 0.499 299 K N 0.011 120.214 120.400 -0.328 0.000 2.306 299 K HA 0.053 nan 4.320 nan 0.000 0.200 299 K C -0.176 176.352 176.600 -0.119 0.000 1.083 299 K CA 0.963 57.137 56.287 -0.189 0.000 0.959 299 K CB 1.758 34.178 32.500 -0.134 0.000 0.994 299 K HN -0.359 7.624 8.250 -0.288 0.094 0.492 300 E N -2.252 117.884 120.200 -0.108 0.000 2.433 300 E HA 0.267 nan 4.350 nan 0.000 0.273 300 E C -2.433 174.131 176.600 -0.060 0.000 0.950 300 E CA -2.131 54.228 56.400 -0.068 0.000 0.796 300 E CB 3.478 33.149 29.700 -0.048 0.000 1.330 300 E HN -0.710 7.574 8.360 -0.127 0.000 0.455 301 A N -0.856 121.942 122.820 -0.037 0.000 2.409 301 A HA 0.130 nan 4.320 nan 0.000 0.262 301 A C 1.260 178.837 177.584 -0.012 0.000 1.113 301 A CA 0.044 52.067 52.037 -0.023 0.000 0.790 301 A CB 0.467 19.459 19.000 -0.013 0.000 1.046 301 A HN 0.367 8.498 8.150 -0.031 0.000 0.496 302 V N 5.007 124.918 119.914 -0.005 0.000 2.392 302 V HA -0.390 nan 4.120 nan 0.000 0.249 302 V C 1.794 177.904 176.094 0.027 0.000 1.059 302 V CA 3.983 66.288 62.300 0.007 0.000 1.051 302 V CB -0.425 31.408 31.823 0.018 0.000 0.658 302 V HN 0.006 8.192 8.190 -0.007 0.000 0.455 303 L N -3.440 117.807 121.223 0.040 0.000 2.362 303 L HA -0.328 nan 4.340 nan 0.000 0.219 303 L C 1.107 178.013 176.870 0.059 0.000 1.134 303 L CA 2.378 57.260 54.840 0.069 0.000 0.807 303 L CB -0.768 41.339 42.059 0.081 0.000 0.927 303 L HN -0.031 8.200 8.230 0.031 0.018 0.447 304 D N -2.729 117.691 120.400 0.032 0.000 2.350 304 D HA -0.023 nan 4.640 nan 0.000 0.213 304 D C 0.140 176.449 176.300 0.014 0.000 1.031 304 D CA 0.920 54.934 54.000 0.024 0.000 0.861 304 D CB 0.517 41.325 40.800 0.012 0.000 0.926 304 D HN -0.625 7.587 8.370 0.021 0.170 0.520 305 I N 1.334 121.910 120.570 0.010 0.000 2.618 305 I HA -0.213 nan 4.170 nan 0.000 0.284 305 I C -0.837 175.279 176.117 -0.002 0.000 1.146 305 I CA 0.767 62.066 61.300 -0.002 0.000 1.425 305 I CB 0.592 38.587 38.000 -0.009 0.000 1.383 305 I HN -0.857 7.313 8.210 0.015 0.049 0.562 306 V N 7.563 127.471 119.914 -0.010 0.000 2.368 306 V HA 0.115 nan 4.120 nan 0.000 0.266 306 V C -1.542 174.534 176.094 -0.029 0.000 1.045 306 V CA -3.328 58.961 62.300 -0.019 0.000 0.899 306 V CB -0.646 31.165 31.823 -0.019 0.000 1.006 306 V HN 0.166 8.349 8.190 -0.012 0.000 0.470 307 P HA 0.158 nan 4.420 nan 0.000 0.271 307 P C -1.398 175.871 177.300 -0.052 0.000 1.218 307 P CA -0.238 62.831 63.100 -0.052 0.000 0.780 307 P CB 0.727 32.385 31.700 -0.070 0.000 0.901 308 T N 1.217 115.744 114.554 -0.046 0.000 2.959 308 T HA 0.160 nan 4.350 nan 0.000 0.254 308 T C -1.323 173.354 174.700 -0.038 0.000 1.003 308 T CA 0.294 62.371 62.100 -0.038 0.000 0.950 308 T CB 1.120 69.972 68.868 -0.026 0.000 1.090 308 T HN 0.617 9.232 8.240 -0.044 -0.401 0.503 309 D N 0.849 121.221 120.400 -0.046 0.000 2.990 309 D HA 0.253 nan 4.640 nan 0.000 0.227 309 D C 0.346 176.595 176.300 -0.084 0.000 1.249 309 D CA -0.725 53.249 54.000 -0.044 0.000 0.891 309 D CB 2.711 43.503 40.800 -0.013 0.000 1.647 309 D HN -0.755 7.734 8.370 -0.053 -0.150 0.530 310 I N -0.900 119.592 120.570 -0.131 0.000 2.530 310 I HA -0.238 nan 4.170 nan 0.000 0.257 310 I C -0.092 175.808 176.117 -0.362 0.000 1.179 310 I CA 1.883 63.035 61.300 -0.246 0.000 1.440 310 I CB -0.017 37.803 38.000 -0.300 0.000 1.087 310 I HN 0.600 8.748 8.210 -0.103 0.000 0.440 311 H N -2.732 116.349 119.070 0.018 0.000 2.469 311 H HA 0.234 nan 4.556 nan 0.000 0.286 311 H C -0.734 174.568 175.328 -0.042 0.000 1.106 311 H CA -1.069 54.993 56.048 0.024 0.000 1.055 311 H CB -0.941 28.871 29.762 0.083 0.000 1.618 311 H HN -0.474 8.030 8.280 -0.066 -0.264 0.559 312 Q N 1.925 121.710 119.800 -0.026 0.000 2.337 312 Q HA -0.081 nan 4.340 nan 0.000 0.270 312 Q C -1.144 174.819 176.000 -0.063 0.000 1.002 312 Q CA 0.415 56.198 55.803 -0.033 0.000 0.888 312 Q CB 0.912 29.620 28.738 -0.051 0.000 1.222 312 Q HN -0.322 7.740 8.270 -0.080 0.160 0.400 313 R N 3.238 123.714 120.500 -0.040 0.000 2.553 313 R HA 0.784 nan 4.340 nan 0.000 0.263 313 R C -1.032 175.239 176.300 -0.049 0.000 1.066 313 R CA -0.844 55.224 56.100 -0.054 0.000 1.135 313 R CB 2.299 32.576 30.300 -0.038 0.000 1.148 313 R HN 0.263 8.522 8.270 -0.020 0.000 0.558 314 A N -0.337 122.454 122.820 -0.049 0.000 2.577 314 A HA 0.340 nan 4.320 nan 0.000 0.297 314 A C -3.409 174.165 177.584 -0.017 0.000 1.060 314 A CA -1.941 50.077 52.037 -0.032 0.000 0.697 314 A CB 1.506 20.485 19.000 -0.035 0.000 1.281 314 A HN 0.449 8.563 8.150 -0.060 0.000 0.402 315 P HA 0.251 nan 4.420 nan 0.000 0.275 315 P C -1.878 175.429 177.300 0.011 0.000 1.228 315 P CA -0.514 62.597 63.100 0.019 0.000 0.786 315 P CB 0.655 32.354 31.700 -0.003 0.000 0.927 316 I N 1.235 121.829 120.570 0.041 0.000 2.827 316 I HA 0.393 nan 4.170 nan 0.000 0.298 316 I C -2.363 173.771 176.117 0.029 0.000 1.235 316 I CA -1.130 60.197 61.300 0.044 0.000 1.021 316 I CB 4.187 42.247 38.000 0.100 0.000 1.259 316 I HN -0.158 8.096 8.210 0.073 0.000 0.427 317 I N 5.637 126.217 120.570 0.017 0.000 2.534 317 I HA 0.805 nan 4.170 nan 0.000 0.288 317 I C -2.154 173.999 176.117 0.059 0.000 1.077 317 I CA -0.908 60.393 61.300 0.000 0.000 1.051 317 I CB 2.864 40.826 38.000 -0.063 0.000 1.234 317 I HN 0.539 8.757 8.210 0.013 0.000 0.425 318 L N 1.561 122.864 121.223 0.134 0.000 2.469 318 L HA 0.966 nan 4.340 nan 0.000 0.256 318 L C -1.529 175.430 176.870 0.149 0.000 1.006 318 L CA -1.732 53.190 54.840 0.136 0.000 0.832 318 L CB 2.884 45.043 42.059 0.168 0.000 1.421 318 L HN 0.844 9.174 8.230 0.167 0.000 0.410 319 G N -2.327 106.535 108.800 0.103 0.000 2.302 319 G HA2 -0.114 nan 3.960 nan 0.000 0.264 319 G HA3 -0.114 nan 3.960 nan 0.000 0.264 319 G C -1.800 173.142 174.900 0.070 0.000 1.335 319 G CA 0.201 45.363 45.100 0.102 0.000 0.982 319 G HN 0.097 8.433 8.290 0.077 0.000 0.473 320 S N 2.248 117.992 115.700 0.074 0.000 2.563 320 S HA 0.093 nan 4.470 nan 0.000 0.294 320 S C -0.311 174.321 174.600 0.054 0.000 1.279 320 S CA -0.106 58.126 58.200 0.053 0.000 1.069 320 S CB -0.616 62.618 63.200 0.057 0.000 0.828 320 S HN 0.181 8.547 8.310 0.094 0.000 0.497 321 P HA -0.207 nan 4.420 nan 0.000 0.216 321 P C 1.485 178.807 177.300 0.037 0.000 1.153 321 P CA 2.592 65.708 63.100 0.026 0.000 0.858 321 P CB 0.271 31.979 31.700 0.014 0.000 0.789 322 E N -2.174 118.056 120.200 0.050 0.000 2.150 322 E HA -0.323 nan 4.350 nan 0.000 0.193 322 E C 2.523 179.180 176.600 0.096 0.000 0.985 322 E CA 3.227 59.665 56.400 0.064 0.000 0.814 322 E CB -0.536 29.205 29.700 0.067 0.000 0.752 322 E HN -0.115 8.272 8.360 0.045 0.000 0.466 323 D N 0.043 120.520 120.400 0.127 0.000 2.162 323 D HA -0.088 nan 4.640 nan 0.000 0.203 323 D C 2.333 178.676 176.300 0.071 0.000 0.967 323 D CA 3.073 57.186 54.000 0.188 0.000 0.840 323 D CB 0.051 41.021 40.800 0.284 0.000 0.972 323 D HN -0.648 7.770 8.370 0.113 0.020 0.482 324 V N -0.568 119.366 119.914 0.032 0.000 2.453 324 V HA -0.271 nan 4.120 nan 0.000 0.247 324 V C 2.197 178.269 176.094 -0.037 0.000 1.048 324 V CA 4.181 66.462 62.300 -0.032 0.000 1.049 324 V CB -0.793 31.025 31.823 -0.008 0.000 0.672 324 V HN 0.127 8.351 8.190 0.057 0.000 0.457 325 T N -1.542 113.012 114.554 0.001 0.000 2.821 325 T HA -0.373 nan 4.350 nan 0.000 0.267 325 T C 1.379 176.088 174.700 0.014 0.000 1.046 325 T CA 4.386 66.490 62.100 0.007 0.000 1.139 325 T CB -0.564 68.315 68.868 0.018 0.000 0.871 325 T HN 0.296 8.548 8.240 0.019 0.000 0.454 326 E N 2.856 123.077 120.200 0.033 0.000 2.038 326 E HA -0.377 nan 4.350 nan 0.000 0.195 326 E C 1.682 178.295 176.600 0.022 0.000 1.000 326 E CA 2.984 59.424 56.400 0.066 0.000 0.803 326 E CB -0.143 29.654 29.700 0.160 0.000 0.750 326 E HN -0.545 7.844 8.360 0.047 0.000 0.448 327 L N -0.747 120.396 121.223 -0.134 0.000 2.141 327 L HA -0.230 nan 4.340 nan 0.000 0.209 327 L C 1.742 178.610 176.870 -0.002 0.000 1.094 327 L CA 2.771 57.457 54.840 -0.256 0.000 0.763 327 L CB -0.123 41.528 42.059 -0.681 0.000 0.908 327 L HN -0.664 7.459 8.230 -0.178 0.000 0.437 328 L N -1.449 119.785 121.223 0.018 0.000 2.083 328 L HA -0.520 nan 4.340 nan 0.000 0.209 328 L C 2.213 179.144 176.870 0.102 0.000 1.083 328 L CA 3.357 58.242 54.840 0.076 0.000 0.752 328 L CB -0.600 41.463 42.059 0.007 0.000 0.899 328 L HN 0.059 8.173 8.230 -0.032 0.097 0.433 329 E N -0.294 119.944 120.200 0.063 0.000 2.077 329 E HA -0.375 nan 4.350 nan 0.000 0.193 329 E C 2.545 179.192 176.600 0.080 0.000 0.989 329 E CA 3.306 59.744 56.400 0.063 0.000 0.800 329 E CB -0.196 29.533 29.700 0.048 0.000 0.746 329 E HN -0.221 8.063 8.360 0.041 0.101 0.452 330 I N 0.021 120.628 120.570 0.062 0.000 2.286 330 I HA -0.498 nan 4.170 nan 0.000 0.248 330 I C 1.999 178.141 176.117 0.043 0.000 1.115 330 I CA 4.102 65.430 61.300 0.046 0.000 1.392 330 I CB -0.160 37.814 38.000 -0.043 0.000 1.065 330 I HN -0.579 7.658 8.210 0.046 0.000 0.418 331 Y N -1.234 119.060 120.300 -0.009 0.000 2.274 331 Y HA -0.449 nan 4.550 nan 0.000 0.290 331 Y C 1.328 177.252 175.900 0.041 0.000 1.145 331 Y CA 3.721 61.813 58.100 -0.013 0.000 1.203 331 Y CB -0.418 38.010 38.460 -0.054 0.000 0.984 331 Y HN -0.188 8.097 8.280 0.146 0.082 0.533 332 Q N -2.499 117.414 119.800 0.188 0.000 2.020 332 Q HA -0.273 nan 4.340 nan 0.000 0.198 332 Q C 2.267 178.330 176.000 0.104 0.000 0.974 332 Q CA 2.346 58.221 55.803 0.121 0.000 0.829 332 Q CB 0.207 28.992 28.738 0.078 0.000 0.894 332 Q HN -0.357 7.882 8.270 0.170 0.134 0.433 333 K N 1.254 121.716 120.400 0.102 0.000 2.089 333 K HA -0.336 nan 4.320 nan 0.000 0.210 333 K C 1.874 178.481 176.600 0.011 0.000 1.048 333 K CA 2.801 59.117 56.287 0.050 0.000 0.926 333 K CB -0.106 32.429 32.500 0.059 0.000 0.714 333 K HN 0.143 8.460 8.250 0.111 0.000 0.448 334 H N -3.432 115.633 119.070 -0.008 0.000 2.539 334 H HA 0.035 nan 4.556 nan 0.000 0.267 334 H C -0.475 174.866 175.328 0.022 0.000 0.982 334 H CA 0.185 56.226 56.048 -0.010 0.000 1.146 334 H CB 0.277 30.008 29.762 -0.051 0.000 1.382 334 H HN -0.251 8.223 8.280 0.330 0.005 0.577 335 A N 0.000 122.905 122.820 0.141 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.099 52.037 0.104 0.000 0.836 335 A CB 0.000 19.055 19.000 0.092 0.000 0.831 335 A HN 0.000 8.005 8.150 0.138 0.228 0.486