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 2j7x_1_A DATA FIRST_RESID 217 DATA SEQUENCE TLSPEQLVLT LLEAEPPNVL VSXXXMPFTE ASMMMSLTKL ADKELVHMIG DATA SEQUENCE WAKKIPGFVE LSLLDQVRLL ESCWMEVLMV GLMWRSIDHP GKLIFAPDLV DATA SEQUENCE LDRDEGKCVE GILEIFDMLL ATTSRFRELK LQHKEYLCVK AMILLNSSMY DATA SEQUENCE PLXXXXXXAE SSRKLTHLLN AVTDALVWVI AKSGISSQQQ SVRLANLLML DATA SEQUENCE LSHVRHISNK GMEHLLSMKC KNVVPVYDLL LEMLNAH 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 217 T HA 0.000 nan 4.350 nan 0.000 0.228 217 T C 0.000 174.663 174.700 -0.062 0.000 1.109 217 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 217 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 218 L N 2.367 123.548 121.223 -0.070 0.000 2.439 218 L HA 0.627 4.968 4.340 0.000 0.000 0.259 218 L C 1.323 178.123 176.870 -0.116 0.000 1.129 218 L CA -0.819 53.970 54.840 -0.085 0.000 0.803 218 L CB 0.951 42.958 42.059 -0.087 0.000 1.161 218 L HN 0.787 nan 8.230 nan 0.000 0.462 219 S N 0.472 116.088 115.700 -0.140 0.000 2.576 219 S HA 0.140 4.610 4.470 0.000 0.000 0.272 219 S C -1.929 172.484 174.600 -0.312 0.000 1.352 219 S CA -0.893 57.179 58.200 -0.213 0.000 1.021 219 S CB 0.679 63.752 63.200 -0.211 0.000 0.887 219 S HN 0.418 nan 8.310 nan 0.000 0.542 220 P HA -0.150 nan 4.420 nan 0.000 0.215 220 P C 1.626 178.483 177.300 -0.737 0.000 1.153 220 P CA 1.372 64.079 63.100 -0.655 0.000 0.853 220 P CB -0.070 30.999 31.700 -1.051 0.000 0.788 221 E N 0.404 120.063 120.200 -0.901 0.000 2.106 221 E HA -0.220 4.130 4.350 0.000 0.000 0.192 221 E C 1.897 178.369 176.600 -0.213 0.000 0.984 221 E CA 1.209 57.314 56.400 -0.492 0.000 0.806 221 E CB -1.072 28.482 29.700 -0.244 0.000 0.750 221 E HN 0.363 nan 8.360 nan 0.000 0.458 222 Q N 0.296 119.977 119.800 -0.198 0.000 2.084 222 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 222 Q C 2.311 178.250 176.000 -0.101 0.000 0.978 222 Q CA 1.304 57.038 55.803 -0.115 0.000 0.844 222 Q CB -0.185 28.491 28.738 -0.103 0.000 0.898 222 Q HN 0.191 nan 8.270 nan 0.000 0.426 223 L N 0.102 121.245 121.223 -0.133 0.000 2.017 223 L HA -0.147 4.193 4.340 0.000 0.000 0.208 223 L C 2.072 178.905 176.870 -0.062 0.000 1.073 223 L CA 1.536 56.318 54.840 -0.096 0.000 0.745 223 L CB -0.596 41.398 42.059 -0.108 0.000 0.894 223 L HN 0.006 nan 8.230 nan 0.000 0.432 224 V N -0.353 119.524 119.914 -0.061 0.000 2.343 224 V HA -0.300 3.821 4.120 0.000 0.000 0.247 224 V C 2.618 178.722 176.094 0.018 0.000 1.051 224 V CA 1.913 64.216 62.300 0.005 0.000 1.036 224 V CB -0.578 31.289 31.823 0.073 0.000 0.654 224 V HN 0.436 nan 8.190 nan 0.000 0.451 225 L N -0.333 120.893 121.223 0.004 0.000 2.141 225 L HA -0.153 4.187 4.340 0.000 0.000 0.209 225 L C 2.610 179.486 176.870 0.010 0.000 1.094 225 L CA 1.761 56.610 54.840 0.015 0.000 0.763 225 L CB -0.869 41.194 42.059 0.006 0.000 0.908 225 L HN 0.375 nan 8.230 nan 0.000 0.437 226 T N 0.271 114.819 114.554 -0.010 0.000 2.788 226 T HA -0.154 4.196 4.350 0.000 0.000 0.268 226 T C 1.953 176.652 174.700 -0.002 0.000 1.044 226 T CA 1.142 63.234 62.100 -0.014 0.000 1.139 226 T CB -0.184 68.662 68.868 -0.036 0.000 0.867 226 T HN 0.211 nan 8.240 nan 0.000 0.454 227 L N 0.282 121.509 121.223 0.005 0.000 2.056 227 L HA -0.024 4.316 4.340 0.000 0.000 0.207 227 L C 2.457 179.382 176.870 0.092 0.000 1.078 227 L CA 0.636 55.499 54.840 0.039 0.000 0.749 227 L CB -0.624 41.452 42.059 0.027 0.000 0.901 227 L HN 0.217 nan 8.230 nan 0.000 0.433 228 L N 0.484 121.752 121.223 0.075 0.000 1.989 228 L HA -0.237 4.103 4.340 0.000 0.000 0.211 228 L C 2.389 179.315 176.870 0.093 0.000 1.071 228 L CA 1.927 56.823 54.840 0.093 0.000 0.749 228 L CB -0.573 41.531 42.059 0.075 0.000 0.890 228 L HN 0.145 nan 8.230 nan 0.000 0.431 229 E N -0.461 119.779 120.200 0.067 0.000 2.338 229 E HA -0.043 4.307 4.350 0.000 0.000 0.197 229 E C 1.963 178.609 176.600 0.077 0.000 1.007 229 E CA 0.944 57.379 56.400 0.059 0.000 0.849 229 E CB -0.244 29.477 29.700 0.035 0.000 0.774 229 E HN 0.588 nan 8.360 nan 0.000 0.506 230 A N 0.364 123.244 122.820 0.100 0.000 2.168 230 A HA -0.043 4.277 4.320 0.000 0.000 0.215 230 A C 0.739 178.508 177.584 0.308 0.000 1.152 230 A CA 0.192 52.318 52.037 0.148 0.000 0.716 230 A CB -0.200 18.833 19.000 0.056 0.000 0.794 230 A HN 0.047 nan 8.150 nan 0.000 0.465 231 E N 1.408 121.748 120.200 0.233 0.000 2.452 231 E HA 0.130 4.480 4.350 0.000 0.000 0.261 231 E C -2.180 174.486 176.600 0.111 0.000 0.987 231 E CA -1.198 55.309 56.400 0.178 0.000 0.926 231 E CB 0.299 30.071 29.700 0.119 0.000 0.934 231 E HN 0.334 nan 8.360 nan 0.000 0.452 232 P HA 0.240 nan 4.420 nan 0.000 0.274 232 P C -2.480 174.761 177.300 -0.098 0.000 1.246 232 P CA -1.310 61.783 63.100 -0.010 0.000 0.795 232 P CB -0.468 31.223 31.700 -0.015 0.000 1.006 233 P HA 0.140 nan 4.420 nan 0.000 0.270 233 P C -0.189 176.997 177.300 -0.190 0.000 1.223 233 P CA 0.079 63.026 63.100 -0.255 0.000 0.785 233 P CB 0.209 31.641 31.700 -0.446 0.000 0.923 234 N N 0.069 118.718 118.700 -0.084 0.000 2.503 234 N HA 0.310 5.050 4.740 0.000 0.000 0.267 234 N C -0.472 175.042 175.510 0.006 0.000 1.214 234 N CA -0.290 52.747 53.050 -0.022 0.000 0.959 234 N CB 0.650 39.138 38.487 0.001 0.000 1.142 234 N HN 0.225 nan 8.380 nan 0.000 0.455 235 V N -0.909 119.039 119.914 0.058 0.000 2.769 235 V HA 0.660 4.781 4.120 0.000 0.000 0.312 235 V C -0.512 175.628 176.094 0.078 0.000 1.061 235 V CA -0.929 61.427 62.300 0.094 0.000 0.931 235 V CB 1.629 33.544 31.823 0.153 0.000 1.010 235 V HN 0.388 nan 8.190 nan 0.000 0.433 236 L N 3.507 124.773 121.223 0.073 0.000 2.334 236 L HA 0.727 5.067 4.340 0.000 0.000 0.276 236 L C 1.174 178.085 176.870 0.068 0.000 1.014 236 L CA -0.150 54.729 54.840 0.065 0.000 0.815 236 L CB 1.693 43.782 42.059 0.049 0.000 1.268 236 L HN 0.735 nan 8.230 nan 0.000 0.428 237 V N 1.687 121.643 119.914 0.071 0.000 2.374 237 V HA 0.157 4.277 4.120 0.000 0.000 0.241 237 V C 0.807 176.934 176.094 0.055 0.000 1.034 237 V CA 1.683 64.024 62.300 0.068 0.000 1.037 237 V CB 0.062 31.932 31.823 0.078 0.000 0.682 237 V HN 0.957 nan 8.190 nan 0.000 0.463 243 P HA 0.781 nan 4.420 nan 0.000 0.274 243 P C -0.900 176.314 177.300 -0.143 0.000 1.237 243 P CA -0.313 62.675 63.100 -0.187 0.000 0.793 243 P CB 0.181 31.843 31.700 -0.064 0.000 0.977 244 F N 0.782 120.737 119.950 0.007 0.000 2.529 244 F HA 0.176 4.703 4.527 0.000 0.000 0.365 244 F C 1.731 177.532 175.800 0.002 0.000 1.102 244 F CA 0.286 58.289 58.000 0.005 0.000 1.271 244 F CB 0.257 39.263 39.000 0.009 0.000 1.120 244 F HN 0.329 nan 8.300 nan 0.000 0.579 245 T N -1.141 113.547 114.554 0.223 0.000 2.937 245 T HA 0.280 4.630 4.350 0.000 0.000 0.283 245 T C 1.044 175.805 174.700 0.101 0.000 1.012 245 T CA -0.695 61.479 62.100 0.123 0.000 0.997 245 T CB 1.391 70.305 68.868 0.076 0.000 1.136 245 T HN 0.695 nan 8.240 nan 0.000 0.551 246 E N 0.300 120.527 120.200 0.046 0.000 2.070 246 E HA -0.200 4.150 4.350 0.000 0.000 0.197 246 E C 2.259 178.873 176.600 0.023 0.000 1.004 246 E CA 1.474 57.882 56.400 0.014 0.000 0.805 246 E CB -0.598 29.102 29.700 0.001 0.000 0.744 246 E HN 0.746 nan 8.360 nan 0.000 0.451 247 A N 0.780 123.621 122.820 0.035 0.000 1.865 247 A HA -0.231 4.089 4.320 0.000 0.000 0.217 247 A C 2.391 180.013 177.584 0.063 0.000 1.191 247 A CA 2.507 54.567 52.037 0.037 0.000 0.623 247 A CB -0.921 18.099 19.000 0.034 0.000 0.826 247 A HN 0.479 nan 8.150 nan 0.000 0.444 248 S N -1.023 114.741 115.700 0.106 0.000 2.406 248 S HA -0.111 4.359 4.470 0.000 0.000 0.228 248 S C 2.073 176.812 174.600 0.232 0.000 1.020 248 S CA 1.458 59.751 58.200 0.156 0.000 0.965 248 S CB -0.507 62.787 63.200 0.156 0.000 0.798 248 S HN 0.535 nan 8.310 nan 0.000 0.488 249 M N 0.584 120.305 119.600 0.202 0.000 2.086 249 M HA -0.011 4.469 4.480 0.000 0.000 0.261 249 M C 2.047 178.311 176.300 -0.060 0.000 1.067 249 M CA 1.576 56.846 55.300 -0.051 0.000 1.116 249 M CB -0.232 32.168 32.600 -0.332 0.000 1.348 249 M HN 0.236 nan 8.290 nan 0.000 0.407 250 M N -0.338 119.250 119.600 -0.019 0.000 2.159 250 M HA -0.206 4.274 4.480 0.000 0.000 0.263 250 M C 2.281 178.590 176.300 0.015 0.000 1.063 250 M CA 1.663 56.959 55.300 -0.006 0.000 1.110 250 M CB -1.194 31.410 32.600 0.007 0.000 1.374 250 M HN 0.530 nan 8.290 nan 0.000 0.411 251 M N -0.223 119.400 119.600 0.039 0.000 2.067 251 M HA -0.201 4.279 4.480 0.000 0.000 0.260 251 M C 2.161 178.497 176.300 0.060 0.000 1.069 251 M CA 1.778 57.112 55.300 0.056 0.000 1.117 251 M CB -0.001 32.642 32.600 0.072 0.000 1.334 251 M HN 0.149 nan 8.290 nan 0.000 0.407 252 S N 0.953 116.697 115.700 0.074 0.000 2.368 252 S HA -0.125 4.345 4.470 0.000 0.000 0.225 252 S C 1.771 176.378 174.600 0.011 0.000 1.030 252 S CA 1.369 59.611 58.200 0.070 0.000 0.999 252 S CB -0.506 62.780 63.200 0.145 0.000 0.844 252 S HN 0.492 nan 8.310 nan 0.000 0.459 253 L N 1.240 122.432 121.223 -0.052 0.000 2.109 253 L HA -0.090 4.250 4.340 0.000 0.000 0.207 253 L C 2.947 179.827 176.870 0.017 0.000 1.086 253 L CA 1.537 56.320 54.840 -0.094 0.000 0.760 253 L CB -1.178 40.772 42.059 -0.182 0.000 0.910 253 L HN 0.483 nan 8.230 nan 0.000 0.437 254 T N -2.858 111.718 114.554 0.036 0.000 2.857 254 T HA -0.114 4.236 4.350 0.000 0.000 0.266 254 T C 2.213 176.954 174.700 0.067 0.000 1.048 254 T CA 1.321 63.459 62.100 0.063 0.000 1.139 254 T CB -0.389 68.507 68.868 0.046 0.000 0.874 254 T HN 0.279 nan 8.240 nan 0.000 0.455 255 K N 1.356 121.795 120.400 0.065 0.000 2.032 255 K HA 0.072 4.392 4.320 0.000 0.000 0.209 255 K C 2.303 178.943 176.600 0.068 0.000 1.048 255 K CA 1.716 58.044 56.287 0.069 0.000 0.927 255 K CB -1.509 31.032 32.500 0.068 0.000 0.712 255 K HN 0.393 nan 8.250 nan 0.000 0.441 256 L N 0.415 121.682 121.223 0.073 0.000 2.012 256 L HA 0.008 4.348 4.340 0.000 0.000 0.210 256 L C 2.791 179.724 176.870 0.106 0.000 1.073 256 L CA 2.458 57.354 54.840 0.092 0.000 0.748 256 L CB -0.865 41.255 42.059 0.103 0.000 0.891 256 L HN 0.434 nan 8.230 nan 0.000 0.431 257 A N -0.869 122.021 122.820 0.117 0.000 1.908 257 A HA -0.303 4.018 4.320 0.000 0.000 0.218 257 A C 2.096 179.732 177.584 0.086 0.000 1.181 257 A CA 1.989 54.113 52.037 0.144 0.000 0.627 257 A CB -1.099 18.018 19.000 0.194 0.000 0.818 257 A HN 0.619 nan 8.150 nan 0.000 0.445 258 D N -0.729 119.700 120.400 0.048 0.000 2.117 258 D HA -0.149 4.491 4.640 0.000 0.000 0.197 258 D C 1.961 178.252 176.300 -0.016 0.000 0.987 258 D CA 1.664 55.663 54.000 -0.002 0.000 0.829 258 D CB -0.082 40.726 40.800 0.012 0.000 0.961 258 D HN 0.457 nan 8.370 nan 0.000 0.460 259 K N 0.023 120.428 120.400 0.009 0.000 2.026 259 K HA -0.144 4.176 4.320 0.000 0.000 0.208 259 K C 2.237 178.830 176.600 -0.011 0.000 1.048 259 K CA 1.300 57.578 56.287 -0.014 0.000 0.929 259 K CB -0.099 32.428 32.500 0.045 0.000 0.713 259 K HN 0.315 nan 8.250 nan 0.000 0.439 260 E N 0.876 121.120 120.200 0.073 0.000 2.110 260 E HA -0.167 4.183 4.350 0.000 0.000 0.193 260 E C 2.094 178.739 176.600 0.076 0.000 0.988 260 E CA 0.793 57.263 56.400 0.116 0.000 0.804 260 E CB -0.086 29.688 29.700 0.123 0.000 0.745 260 E HN 0.238 nan 8.360 nan 0.000 0.458 261 L N 0.595 121.838 121.223 0.033 0.000 2.079 261 L HA -0.208 4.132 4.340 0.000 0.000 0.210 261 L C 2.465 179.321 176.870 -0.024 0.000 1.081 261 L CA 0.761 55.602 54.840 0.001 0.000 0.752 261 L CB -0.352 41.649 42.059 -0.097 0.000 0.896 261 L HN 0.070 nan 8.230 nan 0.000 0.433 262 V N -0.828 119.029 119.914 -0.095 0.000 2.287 262 V HA -0.328 3.792 4.120 0.000 0.000 0.248 262 V C 2.451 178.482 176.094 -0.104 0.000 1.053 262 V CA 1.770 63.980 62.300 -0.151 0.000 1.027 262 V CB -0.766 30.893 31.823 -0.273 0.000 0.646 262 V HN 0.478 nan 8.190 nan 0.000 0.447 263 H N -1.398 117.703 119.070 0.052 0.000 2.462 263 H HA 0.013 4.569 4.556 0.000 0.000 0.292 263 H C 2.128 177.524 175.328 0.113 0.000 1.049 263 H CA 1.467 57.557 56.048 0.070 0.000 1.334 263 H CB -0.198 29.596 29.762 0.053 0.000 1.404 263 H HN 0.372 nan 8.280 nan 0.000 0.544 264 M N 0.308 120.030 119.600 0.203 0.000 2.159 264 M HA -0.139 4.341 4.480 0.000 0.000 0.263 264 M C 1.508 177.979 176.300 0.285 0.000 1.063 264 M CA 1.208 56.653 55.300 0.242 0.000 1.110 264 M CB 0.124 32.827 32.600 0.173 0.000 1.374 264 M HN 0.058 nan 8.290 nan 0.000 0.411 265 I N 0.046 120.710 120.570 0.157 0.000 2.252 265 I HA -0.136 4.034 4.170 0.000 0.000 0.245 265 I C 2.621 178.787 176.117 0.082 0.000 1.102 265 I CA 1.576 62.935 61.300 0.098 0.000 1.385 265 I CB -2.372 35.668 38.000 0.066 0.000 1.064 265 I HN 0.356 nan 8.210 nan 0.000 0.414 266 G N -0.238 108.639 108.800 0.127 0.000 2.408 266 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 266 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 266 G C 1.579 176.548 174.900 0.115 0.000 1.150 266 G CA 0.534 45.704 45.100 0.117 0.000 0.776 266 G HN 0.499 nan 8.290 nan 0.000 0.542 267 W N 1.873 123.158 121.300 -0.024 0.000 2.354 267 W HA 0.068 4.728 4.660 0.000 0.000 0.315 267 W C 2.619 179.047 176.519 -0.152 0.000 1.206 267 W CA 2.226 59.534 57.345 -0.062 0.000 1.290 267 W CB -0.392 29.041 29.460 -0.045 0.000 1.152 267 W HN 0.226 nan 8.180 nan 0.000 0.489 268 A N 0.853 123.392 122.820 -0.468 0.000 1.940 268 A HA -0.257 4.063 4.320 0.000 0.000 0.219 268 A C 1.941 179.008 177.584 -0.862 0.000 1.176 268 A CA 2.198 53.575 52.037 -1.100 0.000 0.631 268 A CB -0.833 17.519 19.000 -1.080 0.000 0.814 268 A HN 0.445 nan 8.150 nan 0.000 0.446 269 K N -0.417 119.769 120.400 -0.357 0.000 2.362 269 K HA -0.076 4.244 4.320 0.000 0.000 0.200 269 K C 1.467 178.016 176.600 -0.085 0.000 1.046 269 K CA 1.276 57.523 56.287 -0.068 0.000 0.952 269 K CB -0.065 32.452 32.500 0.029 0.000 0.753 269 K HN 0.441 nan 8.250 nan 0.000 0.466 270 K N 0.317 120.605 120.400 -0.187 0.000 2.404 270 K HA 0.095 4.415 4.320 0.000 0.000 0.194 270 K C 0.023 176.500 176.600 -0.205 0.000 1.023 270 K CA 0.045 56.245 56.287 -0.145 0.000 1.094 270 K CB 0.429 32.871 32.500 -0.098 0.000 0.841 270 K HN -0.013 nan 8.250 nan 0.000 0.523 271 I N 4.076 124.447 120.570 -0.331 0.000 2.396 271 I HA 0.097 4.267 4.170 0.000 0.000 0.289 271 I C -2.170 173.882 176.117 -0.108 0.000 1.056 271 I CA -3.313 57.809 61.300 -0.296 0.000 1.365 271 I CB 0.151 37.867 38.000 -0.475 0.000 1.407 271 I HN -0.117 nan 8.210 nan 0.000 0.509 272 P HA 0.198 nan 4.420 nan 0.000 0.271 272 P C 0.809 178.105 177.300 -0.006 0.000 1.216 272 P CA 0.373 63.452 63.100 -0.035 0.000 0.771 272 P CB 1.129 32.802 31.700 -0.044 0.000 0.864 273 G N 2.669 111.471 108.800 0.004 0.000 2.299 273 G HA2 -0.393 3.567 3.960 0.000 0.000 0.237 273 G HA3 -0.393 3.567 3.960 0.000 0.000 0.237 273 G C 0.771 175.684 174.900 0.021 0.000 1.027 273 G CA 0.280 45.383 45.100 0.004 0.000 0.619 273 G HN 0.477 nan 8.290 nan 0.000 0.513 274 F N 2.297 122.194 119.950 -0.088 0.000 2.095 274 F HA -0.065 4.462 4.527 0.000 0.000 0.298 274 F C 2.731 178.493 175.800 -0.062 0.000 1.104 274 F CA 3.240 61.186 58.000 -0.090 0.000 1.232 274 F CB -0.213 38.702 39.000 -0.142 0.000 0.987 274 F HN 0.530 nan 8.300 nan 0.000 0.475 275 V N -2.449 117.492 119.914 0.046 0.000 3.217 275 V HA -0.075 4.045 4.120 0.000 0.000 0.264 275 V C 1.556 177.600 176.094 -0.083 0.000 1.135 275 V CA 1.598 63.882 62.300 -0.027 0.000 1.142 275 V CB -0.859 30.996 31.823 0.053 0.000 0.754 275 V HN 0.393 nan 8.190 nan 0.000 0.484 276 E N 0.594 120.744 120.200 -0.083 0.000 2.427 276 E HA 0.206 4.556 4.350 0.000 0.000 0.196 276 E C 0.654 177.187 176.600 -0.112 0.000 1.028 276 E CA -0.067 56.285 56.400 -0.080 0.000 0.864 276 E CB 0.008 29.674 29.700 -0.057 0.000 0.813 276 E HN 0.617 nan 8.360 nan 0.000 0.514 277 L N 1.602 122.713 121.223 -0.187 0.000 2.464 277 L HA 0.050 4.390 4.340 0.000 0.000 0.264 277 L C 0.841 177.605 176.870 -0.178 0.000 1.199 277 L CA -0.549 54.169 54.840 -0.204 0.000 0.818 277 L CB 0.446 42.299 42.059 -0.343 0.000 1.102 277 L HN 0.067 nan 8.230 nan 0.000 0.473 278 S N 1.201 116.824 115.700 -0.128 0.000 2.563 278 S HA -0.024 4.446 4.470 0.000 0.000 0.284 278 S C 0.841 175.371 174.600 -0.117 0.000 1.331 278 S CA -0.582 57.560 58.200 -0.097 0.000 1.047 278 S CB 0.736 63.898 63.200 -0.064 0.000 0.859 278 S HN 0.564 nan 8.310 nan 0.000 0.514 279 L N 2.411 123.586 121.223 -0.081 0.000 2.083 279 L HA 0.006 4.346 4.340 0.000 0.000 0.209 279 L C 2.099 178.941 176.870 -0.048 0.000 1.083 279 L CA 1.583 56.383 54.840 -0.066 0.000 0.752 279 L CB -1.023 41.016 42.059 -0.033 0.000 0.899 279 L HN 0.841 nan 8.230 nan 0.000 0.433 280 L N -0.454 120.748 121.223 -0.035 0.000 2.017 280 L HA -0.213 4.127 4.340 0.000 0.000 0.208 280 L C 2.080 178.942 176.870 -0.013 0.000 1.073 280 L CA 1.896 56.729 54.840 -0.013 0.000 0.745 280 L CB -0.982 41.073 42.059 -0.006 0.000 0.894 280 L HN 0.308 nan 8.230 nan 0.000 0.432 281 D N -0.869 119.503 120.400 -0.046 0.000 2.123 281 D HA -0.210 4.430 4.640 0.000 0.000 0.196 281 D C 2.200 178.450 176.300 -0.083 0.000 0.992 281 D CA 1.305 55.271 54.000 -0.056 0.000 0.833 281 D CB -0.094 40.649 40.800 -0.095 0.000 0.954 281 D HN 0.520 nan 8.370 nan 0.000 0.455 282 Q N 0.142 119.831 119.800 -0.185 0.000 2.050 282 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 282 Q C 2.430 178.495 176.000 0.107 0.000 0.980 282 Q CA 0.953 56.633 55.803 -0.206 0.000 0.840 282 Q CB -0.095 28.465 28.738 -0.296 0.000 0.898 282 Q HN 0.145 nan 8.270 nan 0.000 0.424 283 V N 1.095 121.048 119.914 0.065 0.000 2.287 283 V HA -0.274 3.846 4.120 0.000 0.000 0.248 283 V C 2.269 178.433 176.094 0.116 0.000 1.053 283 V CA 1.745 64.102 62.300 0.094 0.000 1.027 283 V CB -0.490 31.367 31.823 0.056 0.000 0.646 283 V HN 0.311 nan 8.190 nan 0.000 0.447 284 R N -0.450 120.110 120.500 0.100 0.000 2.090 284 R HA 0.030 4.370 4.340 0.000 0.000 0.228 284 R C 2.216 178.607 176.300 0.152 0.000 1.110 284 R CA 1.040 57.214 56.100 0.124 0.000 0.973 284 R CB -0.774 29.596 30.300 0.116 0.000 0.869 284 R HN 0.449 nan 8.270 nan 0.000 0.440 285 L N 0.463 121.785 121.223 0.165 0.000 2.017 285 L HA -0.184 4.156 4.340 0.000 0.000 0.208 285 L C 2.449 179.452 176.870 0.222 0.000 1.073 285 L CA 1.308 56.270 54.840 0.203 0.000 0.745 285 L CB -0.501 41.724 42.059 0.276 0.000 0.894 285 L HN 0.107 nan 8.230 nan 0.000 0.432 286 L N -0.691 120.686 121.223 0.257 0.000 2.056 286 L HA -0.183 4.157 4.340 0.000 0.000 0.207 286 L C 2.542 179.599 176.870 0.311 0.000 1.078 286 L CA 1.171 56.169 54.840 0.262 0.000 0.749 286 L CB -0.475 41.721 42.059 0.229 0.000 0.901 286 L HN 0.240 nan 8.230 nan 0.000 0.433 287 E N -0.657 119.691 120.200 0.247 0.000 2.118 287 E HA -0.258 4.092 4.350 0.000 0.000 0.195 287 E C 2.326 179.098 176.600 0.286 0.000 0.992 287 E CA 1.584 58.160 56.400 0.294 0.000 0.804 287 E CB -0.133 29.668 29.700 0.168 0.000 0.741 287 E HN 0.334 nan 8.360 nan 0.000 0.458 288 S N 0.170 115.939 115.700 0.116 0.000 2.371 288 S HA -0.114 4.356 4.470 0.000 0.000 0.224 288 S C 2.169 176.708 174.600 -0.102 0.000 1.029 288 S CA 1.283 59.431 58.200 -0.088 0.000 0.978 288 S CB -0.097 63.025 63.200 -0.130 0.000 0.833 288 S HN 0.570 nan 8.310 nan 0.000 0.466 289 C N 1.753 121.067 119.300 0.024 0.000 3.038 289 C HA 0.450 4.911 4.460 0.000 0.000 0.279 289 C C 2.478 177.456 174.990 -0.020 0.000 1.276 289 C CA -0.301 58.705 59.018 -0.020 0.000 1.697 289 C CB -1.731 26.049 27.740 0.066 0.000 2.032 289 C HN 0.851 nan 8.230 nan 0.000 0.636 290 W N 1.590 122.903 121.300 0.021 0.000 2.342 290 W HA -0.186 4.475 4.660 0.000 0.000 0.297 290 W C 1.951 178.479 176.519 0.014 0.000 1.213 290 W CA 1.366 58.729 57.345 0.030 0.000 1.251 290 W CB -1.211 28.271 29.460 0.037 0.000 1.136 290 W HN 0.372 nan 8.180 nan 0.000 0.526 291 M N 1.925 121.032 119.600 -0.822 0.000 2.200 291 M HA -0.063 4.417 4.480 0.000 0.000 0.265 291 M C 2.035 178.163 176.300 -0.286 0.000 1.066 291 M CA 2.002 56.887 55.300 -0.692 0.000 1.127 291 M CB -0.547 31.437 32.600 -1.027 0.000 1.379 291 M HN 0.002 nan 8.290 nan 0.000 0.420 292 E N -0.928 119.124 120.200 -0.246 0.000 2.077 292 E HA -0.170 4.181 4.350 0.000 0.000 0.193 292 E C 1.920 178.479 176.600 -0.069 0.000 0.989 292 E CA 1.656 57.980 56.400 -0.126 0.000 0.800 292 E CB -0.332 29.305 29.700 -0.106 0.000 0.746 292 E HN 0.367 nan 8.360 nan 0.000 0.452 293 V N 1.544 121.428 119.914 -0.049 0.000 2.343 293 V HA -0.259 3.862 4.120 0.000 0.000 0.247 293 V C 2.321 178.378 176.094 -0.062 0.000 1.051 293 V CA 1.451 63.711 62.300 -0.068 0.000 1.036 293 V CB -0.488 31.304 31.823 -0.052 0.000 0.654 293 V HN 0.284 nan 8.190 nan 0.000 0.451 294 L N -1.164 120.062 121.223 0.005 0.000 2.042 294 L HA -0.256 4.084 4.340 0.000 0.000 0.210 294 L C 2.540 179.415 176.870 0.008 0.000 1.076 294 L CA 1.907 56.771 54.840 0.040 0.000 0.749 294 L CB -0.419 41.716 42.059 0.127 0.000 0.893 294 L HN 0.342 nan 8.230 nan 0.000 0.432 295 M N -1.560 118.032 119.600 -0.015 0.000 2.156 295 M HA -0.164 4.316 4.480 0.000 0.000 0.264 295 M C 2.331 178.630 176.300 -0.003 0.000 1.067 295 M CA 1.149 56.437 55.300 -0.021 0.000 1.131 295 M CB -0.218 32.366 32.600 -0.026 0.000 1.368 295 M HN 0.086 nan 8.290 nan 0.000 0.416 296 V N 0.316 120.236 119.914 0.011 0.000 2.427 296 V HA -0.123 3.997 4.120 0.000 0.000 0.248 296 V C 2.254 178.416 176.094 0.114 0.000 1.051 296 V CA 2.282 64.611 62.300 0.048 0.000 1.048 296 V CB -0.882 30.943 31.823 0.003 0.000 0.666 296 V HN 0.573 nan 8.190 nan 0.000 0.456 297 G N -0.004 108.844 108.800 0.079 0.000 2.491 297 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 297 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 297 G C 1.541 176.458 174.900 0.029 0.000 1.180 297 G CA 1.318 46.480 45.100 0.103 0.000 0.774 297 G HN 0.497 nan 8.290 nan 0.000 0.562 298 L N 0.467 121.661 121.223 -0.049 0.000 2.013 298 L HA -0.045 4.295 4.340 0.000 0.000 0.212 298 L C 2.908 179.686 176.870 -0.154 0.000 1.073 298 L CA 1.979 56.713 54.840 -0.177 0.000 0.753 298 L CB -0.428 41.450 42.059 -0.302 0.000 0.890 298 L HN 0.297 nan 8.230 nan 0.000 0.432 299 M N -2.139 117.422 119.600 -0.064 0.000 2.108 299 M HA -0.282 4.198 4.480 0.000 0.000 0.261 299 M C 2.235 178.523 176.300 -0.020 0.000 1.066 299 M CA 2.310 57.605 55.300 -0.008 0.000 1.107 299 M CB -0.793 31.880 32.600 0.120 0.000 1.356 299 M HN 0.555 nan 8.290 nan 0.000 0.406 300 W N 1.664 122.796 121.300 -0.279 0.000 2.355 300 W HA -0.201 4.459 4.660 0.000 0.000 0.309 300 W C 2.114 178.413 176.519 -0.367 0.000 1.206 300 W CA 1.420 58.486 57.345 -0.466 0.000 1.284 300 W CB -0.247 28.654 29.460 -0.931 0.000 1.145 300 W HN 0.163 nan 8.180 nan 0.000 0.502 301 R N -0.038 120.312 120.500 -0.250 0.000 2.159 301 R HA -0.116 4.224 4.340 0.000 0.000 0.237 301 R C 2.030 178.188 176.300 -0.237 0.000 1.131 301 R CA 1.673 57.604 56.100 -0.280 0.000 0.982 301 R CB -0.476 29.737 30.300 -0.145 0.000 0.868 301 R HN 0.029 nan 8.270 nan 0.000 0.453 302 S N 0.373 115.946 115.700 -0.212 0.000 2.556 302 S HA 0.117 4.587 4.470 0.000 0.000 0.216 302 S C 1.546 176.027 174.600 -0.199 0.000 0.970 302 S CA -0.229 57.892 58.200 -0.132 0.000 0.912 302 S CB 0.219 63.327 63.200 -0.153 0.000 0.790 302 S HN 0.259 nan 8.310 nan 0.000 0.504 303 I N 1.788 122.168 120.570 -0.318 0.000 2.361 303 I HA -0.170 4.000 4.170 0.000 0.000 0.251 303 I C 0.339 176.256 176.117 -0.333 0.000 1.133 303 I CA 1.360 62.492 61.300 -0.281 0.000 1.413 303 I CB 0.158 37.961 38.000 -0.329 0.000 1.073 303 I HN 0.096 nan 8.210 nan 0.000 0.424 304 D N 0.106 120.171 120.400 -0.557 0.000 2.491 304 D HA 0.155 4.795 4.640 0.000 0.000 0.228 304 D C -0.441 175.432 176.300 -0.712 0.000 1.183 304 D CA 0.223 53.873 54.000 -0.584 0.000 0.827 304 D CB 0.052 40.485 40.800 -0.611 0.000 0.989 304 D HN 0.425 nan 8.370 nan 0.000 0.494 305 H N 0.318 119.315 119.070 -0.122 0.000 2.607 305 H HA 0.257 4.813 4.556 0.000 0.000 0.248 305 H C -2.536 172.747 175.328 -0.075 0.000 1.355 305 H CA -1.775 54.217 56.048 -0.093 0.000 1.524 305 H CB 0.720 30.422 29.762 -0.100 0.000 1.563 305 H HN -0.138 nan 8.280 nan 0.000 0.509 306 P HA 0.002 nan 4.420 nan 0.000 0.260 306 P C 1.224 178.535 177.300 0.018 0.000 1.172 306 P CA 1.416 64.520 63.100 0.006 0.000 0.760 306 P CB 0.503 32.203 31.700 -0.001 0.000 0.773 307 G N 1.842 110.647 108.800 0.008 0.000 2.179 307 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 307 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 307 G C -0.018 174.885 174.900 0.004 0.000 0.977 307 G CA 0.023 45.130 45.100 0.012 0.000 0.641 307 G HN 0.561 nan 8.290 nan 0.000 0.533 308 K N -0.495 119.900 120.400 -0.009 0.000 2.371 308 K HA 0.726 5.046 4.320 0.000 0.000 0.251 308 K C -0.391 176.152 176.600 -0.095 0.000 0.934 308 K CA -0.837 55.430 56.287 -0.033 0.000 0.798 308 K CB 2.034 34.518 32.500 -0.027 0.000 1.204 308 K HN 0.080 nan 8.250 nan 0.000 0.427 309 L N 3.961 125.089 121.223 -0.159 0.000 2.276 309 L HA 0.376 4.716 4.340 0.000 0.000 0.286 309 L C -0.712 176.012 176.870 -0.242 0.000 1.024 309 L CA -0.952 53.688 54.840 -0.333 0.000 0.826 309 L CB 0.892 42.581 42.059 -0.617 0.000 1.211 309 L HN 0.447 nan 8.230 nan 0.000 0.422 310 I N 3.900 124.331 120.570 -0.231 0.000 2.241 310 I HA 0.081 4.251 4.170 0.000 0.000 0.294 310 I C 0.745 176.779 176.117 -0.139 0.000 1.145 310 I CA 0.239 61.469 61.300 -0.117 0.000 1.261 310 I CB -0.235 37.719 38.000 -0.077 0.000 1.475 310 I HN 0.444 nan 8.210 nan 0.000 0.533 311 F N 3.251 123.162 119.950 -0.065 0.000 2.146 311 F HA 0.144 4.671 4.527 0.000 0.000 0.298 311 F C 1.422 177.217 175.800 -0.008 0.000 1.096 311 F CA 1.099 59.074 58.000 -0.041 0.000 1.275 311 F CB 0.092 39.071 39.000 -0.035 0.000 1.008 311 F HN 0.473 nan 8.300 nan 0.000 0.480 312 A N -1.829 121.099 122.820 0.179 0.000 2.586 312 A HA 0.556 4.876 4.320 0.000 0.000 0.290 312 A C -2.752 174.875 177.584 0.070 0.000 1.086 312 A CA -1.394 50.707 52.037 0.106 0.000 0.665 312 A CB 0.115 19.187 19.000 0.121 0.000 1.279 312 A HN -0.243 nan 8.150 nan 0.000 0.423 313 P HA 0.294 nan 4.420 nan 0.000 0.264 313 P C -0.377 176.948 177.300 0.043 0.000 1.193 313 P CA 1.235 64.352 63.100 0.029 0.000 0.763 313 P CB 0.352 32.064 31.700 0.020 0.000 0.810 314 D N 0.355 120.777 120.400 0.036 0.000 3.077 314 D HA -0.167 4.473 4.640 0.000 0.000 0.212 314 D C -0.535 175.815 176.300 0.083 0.000 1.125 314 D CA 1.025 55.053 54.000 0.046 0.000 0.970 314 D CB -1.153 39.668 40.800 0.035 0.000 1.110 314 D HN 0.225 nan 8.370 nan 0.000 0.419 315 L N 0.640 121.927 121.223 0.107 0.000 2.480 315 L HA 0.394 4.734 4.340 0.000 0.000 0.253 315 L C -1.190 175.787 176.870 0.180 0.000 1.324 315 L CA -0.543 54.392 54.840 0.159 0.000 0.916 315 L CB 1.520 43.673 42.059 0.157 0.000 1.160 315 L HN -0.145 nan 8.230 nan 0.000 0.503 316 V N 4.093 124.089 119.914 0.136 0.000 2.357 316 V HA 0.477 4.597 4.120 0.000 0.000 0.284 316 V C -0.018 176.147 176.094 0.118 0.000 1.018 316 V CA -0.434 61.922 62.300 0.094 0.000 0.841 316 V CB 1.682 33.511 31.823 0.011 0.000 0.991 316 V HN 0.369 nan 8.190 nan 0.000 0.437 317 L N 4.181 125.480 121.223 0.128 0.000 2.313 317 L HA 0.562 4.902 4.340 0.000 0.000 0.283 317 L C -0.205 176.707 176.870 0.071 0.000 1.013 317 L CA -0.757 54.155 54.840 0.119 0.000 0.816 317 L CB 1.787 43.930 42.059 0.139 0.000 1.236 317 L HN 0.504 nan 8.230 nan 0.000 0.419 318 D N 2.100 122.555 120.400 0.092 0.000 2.362 318 D HA 0.028 4.668 4.640 0.000 0.000 0.242 318 D C 1.021 177.396 176.300 0.125 0.000 1.132 318 D CA -0.223 53.824 54.000 0.079 0.000 0.907 318 D CB 1.253 42.099 40.800 0.077 0.000 1.195 318 D HN 0.390 nan 8.370 nan 0.000 0.429 319 R N 1.547 122.112 120.500 0.108 0.000 2.103 319 R HA -0.193 4.147 4.340 0.000 0.000 0.242 319 R C 0.438 176.853 176.300 0.192 0.000 1.142 319 R CA 1.533 57.734 56.100 0.167 0.000 0.960 319 R CB -0.195 30.168 30.300 0.105 0.000 0.858 319 R HN 0.402 nan 8.270 nan 0.000 0.439 320 D N 0.625 121.097 120.400 0.120 0.000 2.310 320 D HA -0.102 4.538 4.640 0.000 0.000 0.212 320 D C 1.390 177.740 176.300 0.084 0.000 0.965 320 D CA 0.775 54.827 54.000 0.086 0.000 0.879 320 D CB -0.088 40.750 40.800 0.062 0.000 0.921 320 D HN 0.497 nan 8.370 nan 0.000 0.510 321 E N -0.046 120.231 120.200 0.128 0.000 2.418 321 E HA -0.012 4.338 4.350 0.000 0.000 0.197 321 E C 2.017 178.629 176.600 0.019 0.000 1.026 321 E CA 0.338 56.797 56.400 0.099 0.000 0.862 321 E CB -0.025 29.749 29.700 0.124 0.000 0.799 321 E HN 0.228 nan 8.360 nan 0.000 0.518 322 G N 1.678 110.479 108.800 0.001 0.000 2.498 322 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 322 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 322 G C 1.343 176.077 174.900 -0.277 0.000 1.119 322 G CA 0.296 45.130 45.100 -0.443 0.000 0.766 322 G HN 0.155 nan 8.290 nan 0.000 0.552 323 K N -0.252 120.078 120.400 -0.116 0.000 2.280 323 K HA -0.050 4.270 4.320 0.000 0.000 0.202 323 K C 2.288 178.846 176.600 -0.070 0.000 1.047 323 K CA 0.815 57.057 56.287 -0.076 0.000 0.942 323 K CB -0.257 32.228 32.500 -0.025 0.000 0.739 323 K HN 0.348 nan 8.250 nan 0.000 0.457 324 C N 0.736 119.990 119.300 -0.078 0.000 2.432 324 C HA 0.015 4.475 4.460 0.000 0.000 0.282 324 C C 1.080 176.029 174.990 -0.069 0.000 1.388 324 C CA -0.124 58.864 59.018 -0.050 0.000 1.777 324 C CB -0.384 27.335 27.740 -0.035 0.000 1.882 324 C HN 0.034 nan 8.230 nan 0.000 0.520 325 V N 1.117 120.956 119.914 -0.125 0.000 2.448 325 V HA 0.255 4.376 4.120 0.000 0.000 0.295 325 V C -0.108 175.955 176.094 -0.053 0.000 1.025 325 V CA -0.683 61.566 62.300 -0.085 0.000 0.859 325 V CB 1.555 33.313 31.823 -0.108 0.000 0.988 325 V HN 0.337 nan 8.190 nan 0.000 0.431 326 E N 3.142 123.342 120.200 0.001 0.000 2.480 326 E HA 0.301 4.651 4.350 0.000 0.000 0.258 326 E C 1.331 178.003 176.600 0.120 0.000 0.984 326 E CA 1.146 57.558 56.400 0.021 0.000 0.930 326 E CB 0.331 30.034 29.700 0.004 0.000 0.936 326 E HN 1.090 nan 8.360 nan 0.000 0.466 327 G N 4.424 113.255 108.800 0.051 0.000 2.267 327 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 327 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 327 G C 0.797 175.613 174.900 -0.140 0.000 0.998 327 G CA 0.342 45.484 45.100 0.069 0.000 0.620 327 G HN 0.652 nan 8.290 nan 0.000 0.529 328 I N 0.163 120.556 120.570 -0.294 0.000 2.876 328 I HA 0.131 4.301 4.170 0.000 0.000 0.264 328 I C 2.448 178.228 176.117 -0.562 0.000 1.204 328 I CA 1.094 62.028 61.300 -0.611 0.000 1.485 328 I CB 0.006 37.572 38.000 -0.725 0.000 1.103 328 I HN 0.303 nan 8.210 nan 0.000 0.446 329 L N 1.075 122.062 121.223 -0.393 0.000 2.083 329 L HA -0.239 4.102 4.340 0.000 0.000 0.209 329 L C 2.285 179.110 176.870 -0.076 0.000 1.083 329 L CA 2.008 56.699 54.840 -0.248 0.000 0.752 329 L CB -0.632 41.344 42.059 -0.139 0.000 0.899 329 L HN 0.275 nan 8.230 nan 0.000 0.433 330 E N -0.353 119.804 120.200 -0.072 0.000 2.085 330 E HA -0.251 4.099 4.350 0.000 0.000 0.194 330 E C 2.191 178.802 176.600 0.018 0.000 0.994 330 E CA 1.938 58.329 56.400 -0.015 0.000 0.801 330 E CB -0.221 29.467 29.700 -0.019 0.000 0.743 330 E HN 0.642 nan 8.360 nan 0.000 0.453 331 I N 0.074 120.639 120.570 -0.010 0.000 2.202 331 I HA -0.218 3.952 4.170 0.000 0.000 0.242 331 I C 2.009 178.258 176.117 0.219 0.000 1.091 331 I CA 0.575 61.909 61.300 0.056 0.000 1.368 331 I CB -0.352 37.637 38.000 -0.019 0.000 1.058 331 I HN 0.140 nan 8.210 nan 0.000 0.410 332 F N 1.604 121.541 119.950 -0.021 0.000 2.091 332 F HA -0.277 4.250 4.527 0.000 0.000 0.299 332 F C 2.380 178.186 175.800 0.009 0.000 1.103 332 F CA 1.380 59.388 58.000 0.013 0.000 1.228 332 F CB -1.066 37.947 39.000 0.021 0.000 0.984 332 F HN 0.165 nan 8.300 nan 0.000 0.477 333 D N -0.475 120.049 120.400 0.206 0.000 2.144 333 D HA -0.160 4.481 4.640 0.000 0.000 0.200 333 D C 2.393 178.750 176.300 0.095 0.000 0.978 333 D CA 1.095 55.166 54.000 0.117 0.000 0.833 333 D CB -0.333 40.516 40.800 0.082 0.000 0.961 333 D HN 0.275 nan 8.370 nan 0.000 0.470 334 M N -0.149 119.513 119.600 0.104 0.000 2.132 334 M HA -0.068 4.412 4.480 0.000 0.000 0.263 334 M C 2.280 178.646 176.300 0.110 0.000 1.065 334 M CA 0.913 56.285 55.300 0.120 0.000 1.122 334 M CB -0.135 32.523 32.600 0.097 0.000 1.365 334 M HN -0.041 nan 8.290 nan 0.000 0.411 335 L N -0.055 121.215 121.223 0.079 0.000 2.046 335 L HA -0.203 4.137 4.340 0.000 0.000 0.208 335 L C 2.352 179.234 176.870 0.021 0.000 1.077 335 L CA 1.148 56.010 54.840 0.037 0.000 0.747 335 L CB -0.600 41.445 42.059 -0.024 0.000 0.896 335 L HN 0.314 nan 8.230 nan 0.000 0.432 336 L N -0.599 120.632 121.223 0.014 0.000 2.056 336 L HA -0.180 4.160 4.340 0.000 0.000 0.207 336 L C 2.849 179.731 176.870 0.019 0.000 1.078 336 L CA 1.144 55.987 54.840 0.004 0.000 0.749 336 L CB -0.681 41.384 42.059 0.010 0.000 0.901 336 L HN 0.231 nan 8.230 nan 0.000 0.433 337 A N -0.414 122.426 122.820 0.033 0.000 1.898 337 A HA -0.183 4.137 4.320 0.000 0.000 0.216 337 A C 2.364 179.945 177.584 -0.005 0.000 1.181 337 A CA 2.245 54.289 52.037 0.012 0.000 0.620 337 A CB -0.902 18.106 19.000 0.014 0.000 0.819 337 A HN 0.393 nan 8.150 nan 0.000 0.442 338 T N -0.054 114.524 114.554 0.040 0.000 2.746 338 T HA -0.122 4.228 4.350 0.000 0.000 0.267 338 T C 1.986 176.712 174.700 0.043 0.000 1.039 338 T CA 1.908 64.017 62.100 0.014 0.000 1.142 338 T CB -0.650 68.309 68.868 0.153 0.000 0.866 338 T HN 0.549 nan 8.240 nan 0.000 0.444 339 T N 2.142 116.770 114.554 0.124 0.000 2.720 339 T HA -0.108 4.242 4.350 0.000 0.000 0.268 339 T C 2.409 177.168 174.700 0.099 0.000 1.037 339 T CA 1.452 63.653 62.100 0.168 0.000 1.144 339 T CB -0.468 68.436 68.868 0.059 0.000 0.864 339 T HN 0.334 nan 8.240 nan 0.000 0.444 340 S N 0.978 116.693 115.700 0.026 0.000 2.382 340 S HA -0.069 4.401 4.470 0.000 0.000 0.228 340 S C 2.201 176.789 174.600 -0.019 0.000 1.027 340 S CA 0.752 58.952 58.200 -0.001 0.000 0.991 340 S CB -0.171 63.020 63.200 -0.015 0.000 0.823 340 S HN 0.341 nan 8.310 nan 0.000 0.469 341 R N 0.323 120.777 120.500 -0.077 0.000 2.075 341 R HA 0.058 4.398 4.340 0.000 0.000 0.232 341 R C 1.867 178.105 176.300 -0.103 0.000 1.126 341 R CA 0.934 56.948 56.100 -0.144 0.000 0.963 341 R CB -0.886 29.252 30.300 -0.270 0.000 0.858 341 R HN 0.411 nan 8.270 nan 0.000 0.435 342 F N 1.030 120.994 119.950 0.023 0.000 2.134 342 F HA -0.128 4.399 4.527 0.000 0.000 0.299 342 F C 2.666 178.483 175.800 0.028 0.000 1.097 342 F CA 1.192 59.220 58.000 0.046 0.000 1.264 342 F CB -0.580 38.471 39.000 0.084 0.000 1.001 342 F HN 0.010 nan 8.300 nan 0.000 0.479 343 R N 0.781 121.380 120.500 0.164 0.000 2.070 343 R HA -0.194 4.146 4.340 0.000 0.000 0.233 343 R C 2.056 178.381 176.300 0.042 0.000 1.137 343 R CA 2.084 58.219 56.100 0.059 0.000 0.945 343 R CB -0.385 29.915 30.300 -0.000 0.000 0.845 343 R HN 0.307 nan 8.270 nan 0.000 0.430 344 E N 0.423 120.638 120.200 0.025 0.000 2.118 344 E HA -0.198 4.152 4.350 0.000 0.000 0.195 344 E C 1.999 178.614 176.600 0.024 0.000 0.992 344 E CA 1.342 57.748 56.400 0.009 0.000 0.804 344 E CB -0.110 29.583 29.700 -0.012 0.000 0.741 344 E HN 0.382 nan 8.360 nan 0.000 0.458 345 L N 0.412 121.665 121.223 0.050 0.000 2.376 345 L HA -0.053 4.287 4.340 0.000 0.000 0.219 345 L C 0.252 177.174 176.870 0.088 0.000 1.133 345 L CA 0.433 55.316 54.840 0.071 0.000 0.816 345 L CB -0.271 41.854 42.059 0.109 0.000 0.933 345 L HN 0.058 nan 8.230 nan 0.000 0.449 346 K N 0.776 121.230 120.400 0.090 0.000 3.393 346 K HA -0.198 4.122 4.320 0.000 0.000 0.272 346 K C -0.176 176.502 176.600 0.130 0.000 1.004 346 K CA 0.035 56.373 56.287 0.085 0.000 0.764 346 K CB -1.493 31.039 32.500 0.053 0.000 1.373 346 K HN 0.060 nan 8.250 nan 0.000 0.458 347 L N 1.726 123.066 121.223 0.195 0.000 2.540 347 L HA -0.074 4.266 4.340 0.000 0.000 0.276 347 L C 0.644 177.650 176.870 0.226 0.000 1.212 347 L CA 1.041 56.013 54.840 0.219 0.000 0.893 347 L CB 0.466 42.680 42.059 0.258 0.000 1.138 347 L HN 0.147 nan 8.230 nan 0.000 0.491 348 Q N 3.867 123.753 119.800 0.143 0.000 2.212 348 Q HA 0.145 4.485 4.340 0.000 0.000 0.238 348 Q C 1.116 177.171 176.000 0.092 0.000 0.955 348 Q CA -0.445 55.458 55.803 0.167 0.000 0.906 348 Q CB 0.744 29.557 28.738 0.126 0.000 1.215 348 Q HN 0.683 nan 8.270 nan 0.000 0.478 349 H N 1.029 120.201 119.070 0.171 0.000 2.319 349 H HA -0.109 4.447 4.556 0.000 0.000 0.299 349 H C 1.478 176.787 175.328 -0.032 0.000 1.092 349 H CA 1.623 57.713 56.048 0.071 0.000 1.302 349 H CB 0.483 30.363 29.762 0.197 0.000 1.373 349 H HN 0.448 nan 8.280 nan 0.000 0.497 350 K N 0.718 121.216 120.400 0.164 0.000 2.097 350 K HA -0.143 4.177 4.320 0.000 0.000 0.206 350 K C 2.150 178.771 176.600 0.034 0.000 1.049 350 K CA 1.236 57.588 56.287 0.107 0.000 0.933 350 K CB -0.006 32.580 32.500 0.144 0.000 0.717 350 K HN 0.458 nan 8.250 nan 0.000 0.442 351 E N -0.072 120.132 120.200 0.007 0.000 2.072 351 E HA -0.208 4.142 4.350 0.000 0.000 0.191 351 E C 1.889 178.410 176.600 -0.133 0.000 0.985 351 E CA 1.035 57.419 56.400 -0.027 0.000 0.801 351 E CB -0.199 29.506 29.700 0.008 0.000 0.750 351 E HN 0.312 nan 8.360 nan 0.000 0.452 352 Y N 1.798 121.845 120.300 -0.422 0.000 2.128 352 Y HA -0.247 4.304 4.550 0.000 0.000 0.284 352 Y C 1.910 177.549 175.900 -0.434 0.000 1.154 352 Y CA 1.475 59.178 58.100 -0.662 0.000 1.149 352 Y CB -0.344 37.236 38.460 -1.467 0.000 0.976 352 Y HN -0.061 nan 8.280 nan 0.000 0.505 353 L N -1.026 119.928 121.223 -0.448 0.000 2.012 353 L HA -0.327 4.013 4.340 0.000 0.000 0.210 353 L C 2.679 179.402 176.870 -0.245 0.000 1.073 353 L CA 1.576 56.200 54.840 -0.360 0.000 0.748 353 L CB -1.002 41.003 42.059 -0.090 0.000 0.891 353 L HN 0.377 nan 8.230 nan 0.000 0.431 354 C N -0.877 118.333 119.300 -0.149 0.000 2.432 354 C HA -0.135 4.325 4.460 0.000 0.000 0.277 354 C C 2.874 177.804 174.990 -0.099 0.000 1.249 354 C CA 0.858 59.830 59.018 -0.076 0.000 1.725 354 C CB -0.733 26.998 27.740 -0.015 0.000 2.028 354 C HN 0.577 nan 8.230 nan 0.000 0.477 355 V N 0.554 120.378 119.914 -0.150 0.000 2.407 355 V HA -0.211 3.909 4.120 0.000 0.000 0.248 355 V C 2.309 178.315 176.094 -0.146 0.000 1.055 355 V CA 2.410 64.638 62.300 -0.119 0.000 1.049 355 V CB -0.871 30.896 31.823 -0.093 0.000 0.662 355 V HN 0.600 nan 8.190 nan 0.000 0.455 356 K N 0.844 121.064 120.400 -0.300 0.000 2.057 356 K HA -0.046 4.274 4.320 0.000 0.000 0.207 356 K C 2.262 178.914 176.600 0.087 0.000 1.049 356 K CA 1.551 57.703 56.287 -0.224 0.000 0.931 356 K CB -0.511 31.654 32.500 -0.557 0.000 0.714 356 K HN 0.585 nan 8.250 nan 0.000 0.440 357 A N 0.905 123.776 122.820 0.084 0.000 1.930 357 A HA -0.151 4.169 4.320 0.000 0.000 0.217 357 A C 2.076 179.682 177.584 0.037 0.000 1.175 357 A CA 1.552 53.636 52.037 0.079 0.000 0.627 357 A CB -0.426 18.570 19.000 -0.008 0.000 0.815 357 A HN 0.324 nan 8.150 nan 0.000 0.443 358 M N -0.742 118.868 119.600 0.018 0.000 2.159 358 M HA -0.076 4.404 4.480 0.000 0.000 0.263 358 M C 2.032 178.358 176.300 0.043 0.000 1.063 358 M CA 1.378 56.693 55.300 0.025 0.000 1.110 358 M CB -0.496 32.115 32.600 0.017 0.000 1.374 358 M HN 0.393 nan 8.290 nan 0.000 0.411 359 I N 0.079 120.676 120.570 0.046 0.000 2.163 359 I HA -0.318 3.852 4.170 0.000 0.000 0.243 359 I C 2.422 178.592 176.117 0.088 0.000 1.085 359 I CA 1.093 62.425 61.300 0.054 0.000 1.347 359 I CB -0.422 37.600 38.000 0.037 0.000 1.044 359 I HN 0.261 nan 8.210 nan 0.000 0.408 360 L N 0.735 122.039 121.223 0.135 0.000 2.012 360 L HA -0.184 4.156 4.340 0.000 0.000 0.210 360 L C 2.000 178.942 176.870 0.120 0.000 1.073 360 L CA 1.946 56.869 54.840 0.138 0.000 0.748 360 L CB -0.415 41.679 42.059 0.058 0.000 0.891 360 L HN 0.161 nan 8.230 nan 0.000 0.431 361 L N -0.018 121.259 121.223 0.089 0.000 2.645 361 L HA 0.080 4.420 4.340 0.000 0.000 0.235 361 L C 0.626 177.544 176.870 0.080 0.000 1.150 361 L CA 0.365 55.261 54.840 0.094 0.000 0.911 361 L CB -0.608 41.488 42.059 0.063 0.000 1.077 361 L HN 0.542 nan 8.230 nan 0.000 0.438 362 N N -0.757 117.992 118.700 0.082 0.000 2.862 362 N HA -0.209 4.531 4.740 0.000 0.000 0.246 362 N C 1.215 176.762 175.510 0.062 0.000 1.111 362 N CA 0.772 53.870 53.050 0.081 0.000 0.688 362 N CB -1.379 37.166 38.487 0.098 0.000 1.018 362 N HN 0.212 nan 8.380 nan 0.000 0.556 363 S N -1.338 114.393 115.700 0.050 0.000 2.407 363 S HA -0.188 4.282 4.470 0.000 0.000 0.235 363 S C 1.817 176.441 174.600 0.041 0.000 1.036 363 S CA 2.138 60.363 58.200 0.041 0.000 1.013 363 S CB -0.263 62.959 63.200 0.038 0.000 0.820 363 S HN 0.590 nan 8.310 nan 0.000 0.476 364 S N 0.111 115.838 115.700 0.046 0.000 2.453 364 S HA 0.046 4.516 4.470 0.000 0.000 0.231 364 S C 0.805 175.443 174.600 0.065 0.000 1.005 364 S CA 1.161 59.388 58.200 0.045 0.000 0.949 364 S CB -0.487 62.732 63.200 0.032 0.000 0.774 364 S HN 0.549 nan 8.310 nan 0.000 0.510 365 M N -0.383 119.262 119.600 0.075 0.000 2.620 365 M HA -0.183 4.297 4.480 0.000 0.000 0.208 365 M C -0.374 175.974 176.300 0.079 0.000 0.468 365 M CA 0.330 55.668 55.300 0.062 0.000 0.603 365 M CB -2.956 29.662 32.600 0.030 0.000 2.246 365 M HN 0.585 nan 8.290 nan 0.000 0.753 366 Y N 3.317 123.619 120.300 0.003 0.000 2.620 366 Y HA 0.315 4.865 4.550 0.000 0.000 0.330 366 Y C -1.573 174.333 175.900 0.010 0.000 1.186 366 Y CA -0.996 57.106 58.100 0.004 0.000 1.467 366 Y CB 0.649 39.112 38.460 0.005 0.000 1.262 366 Y HN 0.125 nan 8.280 nan 0.000 0.550 367 P HA 0.105 nan 4.420 nan 0.000 0.269 367 P C -0.573 176.557 177.300 -0.284 0.000 1.252 367 P CA 0.308 63.204 63.100 -0.341 0.000 0.780 367 P CB 0.282 31.773 31.700 -0.348 0.000 0.829 376 E N 0.272 120.470 120.200 -0.004 0.000 2.085 376 E HA -0.176 4.174 4.350 0.000 0.000 0.194 376 E C 2.225 178.824 176.600 -0.002 0.000 0.994 376 E CA 2.377 58.777 56.400 0.000 0.000 0.801 376 E CB -0.277 29.418 29.700 -0.008 0.000 0.743 376 E HN 0.758 nan 8.360 nan 0.000 0.453 377 S N -0.749 114.941 115.700 -0.016 0.000 2.368 377 S HA -0.129 4.341 4.470 0.000 0.000 0.224 377 S C 2.270 176.859 174.600 -0.018 0.000 1.029 377 S CA 1.621 59.803 58.200 -0.029 0.000 0.988 377 S CB -0.536 62.636 63.200 -0.047 0.000 0.838 377 S HN 0.496 nan 8.310 nan 0.000 0.462 378 S N 0.593 116.286 115.700 -0.012 0.000 2.370 378 S HA -0.114 4.356 4.470 0.000 0.000 0.226 378 S C 2.120 176.719 174.600 -0.001 0.000 1.033 378 S CA 1.320 59.515 58.200 -0.009 0.000 1.011 378 S CB -0.460 62.733 63.200 -0.012 0.000 0.852 378 S HN 0.572 nan 8.310 nan 0.000 0.457 379 R N 1.515 122.024 120.500 0.015 0.000 2.081 379 R HA 0.049 4.389 4.340 0.000 0.000 0.235 379 R C 2.157 178.536 176.300 0.131 0.000 1.131 379 R CA 1.967 58.091 56.100 0.040 0.000 0.960 379 R CB -0.844 29.500 30.300 0.072 0.000 0.856 379 R HN 0.600 nan 8.270 nan 0.000 0.436 380 K N -0.202 120.271 120.400 0.122 0.000 2.032 380 K HA -0.142 4.178 4.320 0.000 0.000 0.209 380 K C 2.239 178.896 176.600 0.095 0.000 1.048 380 K CA 1.916 58.282 56.287 0.131 0.000 0.927 380 K CB -0.462 32.056 32.500 0.030 0.000 0.712 380 K HN 0.274 nan 8.250 nan 0.000 0.441 381 L N 1.319 122.562 121.223 0.034 0.000 2.012 381 L HA -0.177 4.163 4.340 0.000 0.000 0.210 381 L C 1.977 178.859 176.870 0.020 0.000 1.073 381 L CA 2.096 56.947 54.840 0.019 0.000 0.748 381 L CB -1.028 41.032 42.059 0.002 0.000 0.891 381 L HN 0.210 nan 8.230 nan 0.000 0.431 382 T N -1.350 113.196 114.554 -0.014 0.000 2.665 382 T HA -0.262 4.088 4.350 0.000 0.000 0.268 382 T C 1.709 176.359 174.700 -0.083 0.000 1.035 382 T CA 1.993 64.051 62.100 -0.070 0.000 1.151 382 T CB -0.547 68.240 68.868 -0.135 0.000 0.862 382 T HN 0.560 nan 8.240 nan 0.000 0.438 383 H N 0.520 119.584 119.070 -0.009 0.000 2.319 383 H HA 0.016 4.572 4.556 0.000 0.000 0.299 383 H C 2.205 177.526 175.328 -0.012 0.000 1.092 383 H CA 1.357 57.398 56.048 -0.012 0.000 1.302 383 H CB -0.279 29.473 29.762 -0.017 0.000 1.373 383 H HN 0.218 nan 8.280 nan 0.000 0.497 384 L N -0.481 120.810 121.223 0.115 0.000 2.056 384 L HA -0.151 4.189 4.340 0.000 0.000 0.207 384 L C 2.335 179.227 176.870 0.037 0.000 1.078 384 L CA 0.631 55.507 54.840 0.060 0.000 0.749 384 L CB -0.338 41.750 42.059 0.049 0.000 0.901 384 L HN 0.258 nan 8.230 nan 0.000 0.433 385 L N 0.342 121.583 121.223 0.031 0.000 2.056 385 L HA -0.145 4.195 4.340 0.000 0.000 0.207 385 L C 2.207 179.087 176.870 0.016 0.000 1.078 385 L CA 1.699 56.552 54.840 0.022 0.000 0.749 385 L CB -0.788 41.283 42.059 0.020 0.000 0.901 385 L HN 0.198 nan 8.230 nan 0.000 0.433 386 N N 0.383 119.088 118.700 0.009 0.000 2.149 386 N HA -0.150 4.590 4.740 0.000 0.000 0.188 386 N C 1.852 177.374 175.510 0.020 0.000 1.019 386 N CA 1.609 54.664 53.050 0.008 0.000 0.857 386 N CB -0.556 37.926 38.487 -0.009 0.000 0.997 386 N HN 0.544 nan 8.380 nan 0.000 0.426 387 A N 0.518 123.353 122.820 0.025 0.000 1.877 387 A HA -0.072 4.248 4.320 0.000 0.000 0.216 387 A C 2.441 180.025 177.584 0.001 0.000 1.186 387 A CA 1.409 53.452 52.037 0.011 0.000 0.620 387 A CB -0.742 18.262 19.000 0.007 0.000 0.822 387 A HN 0.111 nan 8.150 nan 0.000 0.443 388 V N -0.169 119.748 119.914 0.004 0.000 2.427 388 V HA -0.197 3.924 4.120 0.000 0.000 0.248 388 V C 2.674 178.781 176.094 0.022 0.000 1.051 388 V CA 2.321 64.623 62.300 0.004 0.000 1.048 388 V CB -1.378 30.444 31.823 -0.001 0.000 0.666 388 V HN 0.595 nan 8.190 nan 0.000 0.456 389 T N -0.272 114.298 114.554 0.026 0.000 2.746 389 T HA -0.201 4.149 4.350 0.000 0.000 0.267 389 T C 1.669 176.401 174.700 0.053 0.000 1.039 389 T CA 1.720 63.843 62.100 0.037 0.000 1.142 389 T CB -0.385 68.501 68.868 0.030 0.000 0.866 389 T HN 0.437 nan 8.240 nan 0.000 0.444 390 D N 1.245 121.673 120.400 0.047 0.000 2.117 390 D HA -0.011 4.629 4.640 0.000 0.000 0.197 390 D C 2.340 178.702 176.300 0.103 0.000 0.987 390 D CA 1.220 55.258 54.000 0.063 0.000 0.829 390 D CB -0.458 40.361 40.800 0.032 0.000 0.961 390 D HN 0.407 nan 8.370 nan 0.000 0.460 391 A N 0.524 123.385 122.820 0.069 0.000 1.933 391 A HA -0.129 4.191 4.320 0.000 0.000 0.218 391 A C 2.144 179.866 177.584 0.230 0.000 1.175 391 A CA 0.943 53.047 52.037 0.112 0.000 0.628 391 A CB -0.655 18.355 19.000 0.017 0.000 0.814 391 A HN 0.256 nan 8.150 nan 0.000 0.444 392 L N -0.099 121.208 121.223 0.141 0.000 2.046 392 L HA -0.091 4.250 4.340 0.000 0.000 0.208 392 L C 2.350 179.298 176.870 0.131 0.000 1.077 392 L CA 1.776 56.690 54.840 0.124 0.000 0.747 392 L CB -0.482 41.620 42.059 0.072 0.000 0.896 392 L HN 0.143 nan 8.230 nan 0.000 0.432 393 V N -1.170 118.823 119.914 0.132 0.000 2.343 393 V HA -0.312 3.808 4.120 0.000 0.000 0.247 393 V C 2.162 178.348 176.094 0.152 0.000 1.051 393 V CA 2.128 64.498 62.300 0.117 0.000 1.036 393 V CB -0.997 30.886 31.823 0.101 0.000 0.654 393 V HN 0.793 nan 8.190 nan 0.000 0.451 394 W N 0.450 121.757 121.300 0.012 0.000 2.358 394 W HA -0.190 4.470 4.660 0.000 0.000 0.303 394 W C 2.245 178.773 176.519 0.015 0.000 1.208 394 W CA 2.037 59.389 57.345 0.012 0.000 1.274 394 W CB -0.353 29.113 29.460 0.010 0.000 1.138 394 W HN 0.039 nan 8.180 nan 0.000 0.515 395 V N 1.434 121.424 119.914 0.126 0.000 2.287 395 V HA -0.345 3.775 4.120 0.000 0.000 0.248 395 V C 2.236 178.239 176.094 -0.152 0.000 1.053 395 V CA 2.229 64.465 62.300 -0.107 0.000 1.027 395 V CB -0.893 30.992 31.823 0.103 0.000 0.646 395 V HN 0.242 nan 8.190 nan 0.000 0.447 396 I N 0.423 120.964 120.570 -0.048 0.000 2.226 396 I HA -0.230 3.940 4.170 0.000 0.000 0.245 396 I C 2.646 178.710 176.117 -0.088 0.000 1.100 396 I CA 1.416 62.690 61.300 -0.043 0.000 1.374 396 I CB -0.602 37.400 38.000 0.004 0.000 1.057 396 I HN 0.291 nan 8.210 nan 0.000 0.413 397 A N 0.533 123.285 122.820 -0.113 0.000 2.024 397 A HA -0.200 4.120 4.320 0.000 0.000 0.220 397 A C 2.188 179.653 177.584 -0.199 0.000 1.164 397 A CA 1.476 53.433 52.037 -0.132 0.000 0.643 397 A CB -0.322 18.609 19.000 -0.115 0.000 0.806 397 A HN 0.224 nan 8.150 nan 0.000 0.451 398 K N 0.544 120.753 120.400 -0.318 0.000 2.365 398 K HA -0.058 4.262 4.320 0.000 0.000 0.199 398 K C 2.172 178.664 176.600 -0.179 0.000 1.045 398 K CA 1.240 57.336 56.287 -0.319 0.000 0.962 398 K CB -0.487 31.721 32.500 -0.485 0.000 0.759 398 K HN 0.698 nan 8.250 nan 0.000 0.469 399 S N -0.190 115.430 115.700 -0.134 0.000 2.447 399 S HA -0.061 4.409 4.470 0.000 0.000 0.233 399 S C 1.630 176.194 174.600 -0.059 0.000 1.006 399 S CA 1.252 59.406 58.200 -0.076 0.000 0.957 399 S CB -0.333 62.837 63.200 -0.049 0.000 0.773 399 S HN 0.418 nan 8.310 nan 0.000 0.507 400 G N 1.553 110.313 108.800 -0.066 0.000 2.179 400 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 400 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 400 G C 0.223 175.104 174.900 -0.032 0.000 0.977 400 G CA 0.277 45.348 45.100 -0.048 0.000 0.641 400 G HN 1.101 nan 8.290 nan 0.000 0.533 401 I N 0.165 120.718 120.570 -0.028 0.000 3.138 401 I HA 0.632 4.802 4.170 0.000 0.000 0.288 401 I C 1.102 177.210 176.117 -0.015 0.000 1.148 401 I CA -0.127 61.163 61.300 -0.018 0.000 1.315 401 I CB 0.710 38.703 38.000 -0.012 0.000 1.426 401 I HN 0.485 nan 8.210 nan 0.000 0.615 402 S N 2.163 117.857 115.700 -0.010 0.000 2.573 402 S HA -0.021 4.449 4.470 0.000 0.000 0.277 402 S C 1.202 175.799 174.600 -0.005 0.000 1.346 402 S CA 0.142 58.337 58.200 -0.007 0.000 1.034 402 S CB 1.299 64.497 63.200 -0.005 0.000 0.879 402 S HN 0.840 nan 8.310 nan 0.000 0.528 403 S N 0.829 116.527 115.700 -0.003 0.000 2.383 403 S HA -0.189 4.281 4.470 0.000 0.000 0.229 403 S C 1.949 176.550 174.600 0.002 0.000 1.030 403 S CA 1.533 59.733 58.200 -0.000 0.000 1.002 403 S CB -0.704 62.498 63.200 0.002 0.000 0.829 403 S HN 0.787 nan 8.310 nan 0.000 0.467 404 Q N 0.683 120.484 119.800 0.002 0.000 2.061 404 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 404 Q C 2.153 178.154 176.000 0.002 0.000 0.984 404 Q CA 1.913 57.718 55.803 0.002 0.000 0.846 404 Q CB -0.447 28.292 28.738 0.001 0.000 0.902 404 Q HN 0.729 nan 8.270 nan 0.000 0.421 405 Q N -0.448 119.353 119.800 0.001 0.000 2.172 405 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 405 Q C 2.172 178.175 176.000 0.004 0.000 0.964 405 Q CA 0.984 56.788 55.803 0.001 0.000 0.855 405 Q CB 0.048 28.786 28.738 -0.001 0.000 0.918 405 Q HN 0.468 nan 8.270 nan 0.000 0.444 406 Q N -0.208 119.594 119.800 0.003 0.000 2.119 406 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 406 Q C 2.194 178.202 176.000 0.013 0.000 0.972 406 Q CA 1.332 57.138 55.803 0.005 0.000 0.847 406 Q CB 0.067 28.805 28.738 0.001 0.000 0.903 406 Q HN 0.220 nan 8.270 nan 0.000 0.433 407 S N 0.162 115.869 115.700 0.012 0.000 2.355 407 S HA -0.106 4.364 4.470 0.000 0.000 0.222 407 S C 2.120 176.729 174.600 0.014 0.000 1.031 407 S CA 1.041 59.249 58.200 0.014 0.000 0.993 407 S CB -0.143 63.064 63.200 0.012 0.000 0.859 407 S HN 0.141 nan 8.310 nan 0.000 0.453 408 V N 1.906 121.826 119.914 0.010 0.000 2.343 408 V HA -0.150 3.970 4.120 0.000 0.000 0.247 408 V C 2.485 178.586 176.094 0.012 0.000 1.051 408 V CA 1.735 64.039 62.300 0.008 0.000 1.036 408 V CB -0.615 31.210 31.823 0.003 0.000 0.654 408 V HN 0.373 nan 8.190 nan 0.000 0.451 409 R N -0.277 120.233 120.500 0.016 0.000 2.083 409 R HA -0.196 4.144 4.340 0.000 0.000 0.237 409 R C 2.311 178.634 176.300 0.037 0.000 1.137 409 R CA 1.926 58.042 56.100 0.026 0.000 0.951 409 R CB -0.388 29.929 30.300 0.028 0.000 0.851 409 R HN 0.440 nan 8.270 nan 0.000 0.434 410 L N 0.740 121.984 121.223 0.035 0.000 2.017 410 L HA -0.090 4.250 4.340 0.000 0.000 0.208 410 L C 2.271 179.165 176.870 0.039 0.000 1.073 410 L CA 2.215 57.080 54.840 0.042 0.000 0.745 410 L CB -0.769 41.312 42.059 0.037 0.000 0.894 410 L HN 0.251 nan 8.230 nan 0.000 0.432 411 A N -0.299 122.538 122.820 0.028 0.000 1.883 411 A HA -0.242 4.078 4.320 0.000 0.000 0.217 411 A C 2.092 179.688 177.584 0.021 0.000 1.186 411 A CA 1.972 54.023 52.037 0.023 0.000 0.624 411 A CB -0.869 18.140 19.000 0.015 0.000 0.822 411 A HN 0.621 nan 8.150 nan 0.000 0.444 412 N N 0.239 118.948 118.700 0.014 0.000 2.120 412 N HA -0.110 4.630 4.740 0.000 0.000 0.188 412 N C 1.669 177.184 175.510 0.009 0.000 1.024 412 N CA 1.488 54.536 53.050 -0.004 0.000 0.852 412 N CB -0.584 37.894 38.487 -0.014 0.000 1.003 412 N HN 0.524 nan 8.380 nan 0.000 0.424 413 L N 0.576 121.833 121.223 0.057 0.000 2.046 413 L HA -0.105 4.235 4.340 0.000 0.000 0.208 413 L C 2.254 179.193 176.870 0.114 0.000 1.077 413 L CA 0.838 55.754 54.840 0.127 0.000 0.747 413 L CB -0.468 41.683 42.059 0.153 0.000 0.896 413 L HN 0.125 nan 8.230 nan 0.000 0.432 414 L N -1.041 120.229 121.223 0.077 0.000 2.083 414 L HA -0.219 4.121 4.340 0.000 0.000 0.209 414 L C 2.625 179.534 176.870 0.065 0.000 1.083 414 L CA 1.312 56.193 54.840 0.069 0.000 0.752 414 L CB -0.340 41.750 42.059 0.052 0.000 0.899 414 L HN 0.313 nan 8.230 nan 0.000 0.433 415 M N -0.714 118.915 119.600 0.047 0.000 2.229 415 M HA -0.194 4.286 4.480 0.000 0.000 0.264 415 M C 2.228 178.561 176.300 0.056 0.000 1.063 415 M CA 1.582 56.908 55.300 0.044 0.000 1.114 415 M CB -0.269 32.339 32.600 0.013 0.000 1.387 415 M HN 0.203 nan 8.290 nan 0.000 0.420 416 L N -0.067 121.171 121.223 0.024 0.000 2.083 416 L HA -0.209 4.131 4.340 0.000 0.000 0.209 416 L C 2.325 179.286 176.870 0.151 0.000 1.083 416 L CA 1.049 55.897 54.840 0.015 0.000 0.752 416 L CB -0.618 41.304 42.059 -0.229 0.000 0.899 416 L HN 0.339 nan 8.230 nan 0.000 0.433 417 L N -1.191 120.129 121.223 0.162 0.000 2.042 417 L HA -0.240 4.100 4.340 0.000 0.000 0.210 417 L C 2.815 179.736 176.870 0.084 0.000 1.076 417 L CA 1.415 56.337 54.840 0.136 0.000 0.749 417 L CB -0.646 41.474 42.059 0.101 0.000 0.893 417 L HN 0.266 nan 8.230 nan 0.000 0.432 418 S N -0.978 114.774 115.700 0.088 0.000 2.368 418 S HA -0.263 4.207 4.470 0.000 0.000 0.225 418 S C 2.036 176.716 174.600 0.134 0.000 1.030 418 S CA 1.399 59.639 58.200 0.066 0.000 0.999 418 S CB -0.249 63.015 63.200 0.106 0.000 0.844 418 S HN 0.533 nan 8.310 nan 0.000 0.459 419 H N 0.644 119.780 119.070 0.110 0.000 2.387 419 H HA 0.043 4.599 4.556 0.000 0.000 0.299 419 H C 1.870 177.255 175.328 0.096 0.000 1.090 419 H CA 1.796 57.930 56.048 0.143 0.000 1.332 419 H CB -0.442 29.355 29.762 0.058 0.000 1.386 419 H HN 0.248 nan 8.280 nan 0.000 0.516 420 V N 0.510 120.453 119.914 0.047 0.000 2.407 420 V HA -0.236 3.884 4.120 0.000 0.000 0.248 420 V C 2.580 178.612 176.094 -0.102 0.000 1.055 420 V CA 1.991 64.277 62.300 -0.023 0.000 1.049 420 V CB -0.527 31.337 31.823 0.069 0.000 0.662 420 V HN 0.323 nan 8.190 nan 0.000 0.455 421 R N -0.215 120.209 120.500 -0.125 0.000 2.091 421 R HA -0.177 4.163 4.340 0.000 0.000 0.238 421 R C 2.301 178.456 176.300 -0.241 0.000 1.136 421 R CA 1.828 57.800 56.100 -0.213 0.000 0.959 421 R CB -0.620 29.517 30.300 -0.272 0.000 0.856 421 R HN 0.605 nan 8.270 nan 0.000 0.437 422 H N 0.045 119.043 119.070 -0.121 0.000 2.357 422 H HA -0.043 4.513 4.556 0.000 0.000 0.301 422 H C 2.164 177.385 175.328 -0.178 0.000 1.082 422 H CA 1.895 57.863 56.048 -0.133 0.000 1.342 422 H CB -0.212 29.478 29.762 -0.121 0.000 1.389 422 H HN 0.262 nan 8.280 nan 0.000 0.511 423 I N 0.216 120.694 120.570 -0.153 0.000 2.264 423 I HA -0.264 3.906 4.170 0.000 0.000 0.248 423 I C 2.795 178.853 176.117 -0.098 0.000 1.111 423 I CA 1.246 62.462 61.300 -0.140 0.000 1.382 423 I CB -0.331 37.574 38.000 -0.159 0.000 1.060 423 I HN 0.138 nan 8.210 nan 0.000 0.418 424 S N 1.409 117.032 115.700 -0.128 0.000 2.370 424 S HA -0.209 4.261 4.470 0.000 0.000 0.226 424 S C 1.934 176.442 174.600 -0.153 0.000 1.033 424 S CA 1.861 59.959 58.200 -0.170 0.000 1.011 424 S CB -0.339 62.724 63.200 -0.228 0.000 0.852 424 S HN 0.412 nan 8.310 nan 0.000 0.457 425 N N 1.369 120.002 118.700 -0.113 0.000 2.104 425 N HA -0.072 4.668 4.740 0.000 0.000 0.190 425 N C 1.677 177.170 175.510 -0.027 0.000 1.024 425 N CA 1.298 54.309 53.050 -0.066 0.000 0.853 425 N CB -0.528 37.948 38.487 -0.018 0.000 1.008 425 N HN 0.365 nan 8.380 nan 0.000 0.424 426 K N 0.409 120.800 120.400 -0.015 0.000 2.032 426 K HA -0.010 4.310 4.320 0.000 0.000 0.209 426 K C 2.046 178.661 176.600 0.026 0.000 1.048 426 K CA 1.314 57.606 56.287 0.008 0.000 0.927 426 K CB -0.961 31.537 32.500 -0.002 0.000 0.712 426 K HN 0.269 nan 8.250 nan 0.000 0.441 427 G N 0.309 109.106 108.800 -0.006 0.000 2.440 427 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 427 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 427 G C 1.578 176.508 174.900 0.049 0.000 1.154 427 G CA 1.236 46.347 45.100 0.018 0.000 0.767 427 G HN 0.202 nan 8.290 nan 0.000 0.552 428 M N 0.320 119.910 119.600 -0.017 0.000 2.086 428 M HA 0.051 4.531 4.480 0.000 0.000 0.261 428 M C 2.372 178.702 176.300 0.051 0.000 1.067 428 M CA 1.513 56.815 55.300 0.003 0.000 1.116 428 M CB -0.340 32.230 32.600 -0.050 0.000 1.348 428 M HN 0.326 nan 8.290 nan 0.000 0.407 429 E N -1.041 119.184 120.200 0.043 0.000 2.065 429 E HA -0.316 4.034 4.350 0.000 0.000 0.201 429 E C 2.133 178.770 176.600 0.061 0.000 1.016 429 E CA 1.742 58.171 56.400 0.048 0.000 0.818 429 E CB -0.484 29.245 29.700 0.048 0.000 0.749 429 E HN 0.628 nan 8.360 nan 0.000 0.453 430 H N 0.413 119.484 119.070 0.000 0.000 2.353 430 H HA -0.142 4.414 4.556 0.000 0.000 0.300 430 H C 2.338 177.668 175.328 0.004 0.000 1.090 430 H CA 1.391 57.438 56.048 -0.003 0.000 1.327 430 H CB -0.021 29.737 29.762 -0.006 0.000 1.383 430 H HN 0.131 nan 8.280 nan 0.000 0.508 431 L N 0.781 122.069 121.223 0.107 0.000 2.017 431 L HA -0.151 4.189 4.340 0.000 0.000 0.208 431 L C 2.882 179.750 176.870 -0.004 0.000 1.073 431 L CA 1.144 56.023 54.840 0.066 0.000 0.745 431 L CB -1.129 41.016 42.059 0.144 0.000 0.894 431 L HN 0.101 nan 8.230 nan 0.000 0.432 432 L N -1.314 119.917 121.223 0.015 0.000 2.079 432 L HA -0.164 4.176 4.340 0.000 0.000 0.210 432 L C 2.988 179.831 176.870 -0.046 0.000 1.081 432 L CA 1.637 56.475 54.840 -0.003 0.000 0.752 432 L CB -1.767 40.302 42.059 0.018 0.000 0.896 432 L HN 0.685 nan 8.230 nan 0.000 0.433 433 S N -1.541 114.109 115.700 -0.084 0.000 2.355 433 S HA -0.207 4.263 4.470 0.000 0.000 0.222 433 S C 2.135 176.647 174.600 -0.147 0.000 1.031 433 S CA 1.522 59.651 58.200 -0.118 0.000 0.993 433 S CB -0.200 62.907 63.200 -0.154 0.000 0.859 433 S HN 0.424 nan 8.310 nan 0.000 0.453 434 M N 1.612 121.082 119.600 -0.216 0.000 2.108 434 M HA -0.098 4.382 4.480 0.000 0.000 0.261 434 M C 2.217 178.455 176.300 -0.103 0.000 1.066 434 M CA 1.611 56.805 55.300 -0.176 0.000 1.107 434 M CB -1.331 31.157 32.600 -0.186 0.000 1.356 434 M HN 0.415 nan 8.290 nan 0.000 0.406 435 K N -0.277 120.073 120.400 -0.084 0.000 2.026 435 K HA -0.169 4.151 4.320 0.000 0.000 0.208 435 K C 2.177 178.738 176.600 -0.065 0.000 1.048 435 K CA 1.776 58.019 56.287 -0.074 0.000 0.929 435 K CB -0.068 32.396 32.500 -0.060 0.000 0.713 435 K HN 0.328 nan 8.250 nan 0.000 0.439 436 C N 1.275 120.540 119.300 -0.057 0.000 2.413 436 C HA -0.056 4.404 4.460 0.000 0.000 0.276 436 C C 2.141 177.104 174.990 -0.045 0.000 1.236 436 C CA 0.928 59.919 59.018 -0.045 0.000 1.735 436 C CB -0.546 27.170 27.740 -0.040 0.000 2.031 436 C HN 0.483 nan 8.230 nan 0.000 0.474 437 K N 0.611 120.978 120.400 -0.056 0.000 2.555 437 K HA 0.012 4.332 4.320 0.000 0.000 0.193 437 K C 0.298 176.872 176.600 -0.044 0.000 1.032 437 K CA 0.383 56.640 56.287 -0.049 0.000 1.004 437 K CB -0.462 32.002 32.500 -0.060 0.000 0.804 437 K HN 0.621 nan 8.250 nan 0.000 0.496 438 N N -0.688 117.983 118.700 -0.048 0.000 2.714 438 N HA -0.197 4.543 4.740 0.000 0.000 0.250 438 N C 0.524 176.010 175.510 -0.040 0.000 1.117 438 N CA 0.223 53.247 53.050 -0.044 0.000 0.719 438 N CB -1.357 37.112 38.487 -0.030 0.000 1.081 438 N HN -0.030 nan 8.380 nan 0.000 0.557 439 V N -0.883 119.002 119.914 -0.049 0.000 2.453 439 V HA 0.021 4.141 4.120 0.000 0.000 0.247 439 V C 1.002 177.075 176.094 -0.034 0.000 1.048 439 V CA 1.520 63.795 62.300 -0.040 0.000 1.049 439 V CB 0.457 32.247 31.823 -0.054 0.000 0.672 439 V HN 0.332 nan 8.190 nan 0.000 0.457 440 V N 0.367 120.250 119.914 -0.051 0.000 2.808 440 V HA 0.527 4.647 4.120 0.000 0.000 0.308 440 V C -2.716 173.312 176.094 -0.110 0.000 1.099 440 V CA -2.047 60.221 62.300 -0.054 0.000 0.920 440 V CB 2.572 34.372 31.823 -0.037 0.000 1.014 440 V HN 0.208 nan 8.190 nan 0.000 0.425 441 P HA 0.389 nan 4.420 nan 0.000 0.275 441 P C -1.346 175.675 177.300 -0.465 0.000 1.228 441 P CA -0.126 62.746 63.100 -0.380 0.000 0.786 441 P CB 0.990 32.395 31.700 -0.491 0.000 0.927 442 V N 3.560 123.157 119.914 -0.529 0.000 2.407 442 V HA 0.369 4.489 4.120 0.000 0.000 0.291 442 V C -0.775 175.081 176.094 -0.398 0.000 1.018 442 V CA -0.430 61.658 62.300 -0.353 0.000 0.842 442 V CB 0.493 32.226 31.823 -0.149 0.000 0.996 442 V HN 0.409 nan 8.190 nan 0.000 0.426 443 Y N 1.676 121.968 120.300 -0.014 0.000 2.549 443 Y HA 0.608 5.158 4.550 0.000 0.000 0.339 443 Y C 0.739 176.616 175.900 -0.039 0.000 1.053 443 Y CA -0.723 57.364 58.100 -0.022 0.000 1.105 443 Y CB 1.179 39.629 38.460 -0.016 0.000 1.258 443 Y HN 0.745 nan 8.280 nan 0.000 0.478 444 D N -0.575 119.913 120.400 0.146 0.000 3.639 444 D HA -0.305 4.335 4.640 0.000 0.000 0.162 444 D C 1.145 177.436 176.300 -0.016 0.000 1.054 444 D CA 1.240 55.270 54.000 0.050 0.000 1.085 444 D CB -0.644 40.181 40.800 0.041 0.000 0.547 444 D HN 0.552 nan 8.370 nan 0.000 0.595 445 L N 0.556 121.750 121.223 -0.049 0.000 2.083 445 L HA -0.018 4.322 4.340 0.000 0.000 0.209 445 L C 2.487 179.242 176.870 -0.192 0.000 1.083 445 L CA 1.814 56.588 54.840 -0.110 0.000 0.752 445 L CB -0.737 41.254 42.059 -0.113 0.000 0.899 445 L HN 0.510 nan 8.230 nan 0.000 0.433 446 L N -1.130 119.993 121.223 -0.168 0.000 2.046 446 L HA -0.167 4.173 4.340 0.000 0.000 0.208 446 L C 2.324 179.081 176.870 -0.189 0.000 1.077 446 L CA 1.728 56.424 54.840 -0.239 0.000 0.747 446 L CB -0.807 41.188 42.059 -0.107 0.000 0.896 446 L HN 0.359 nan 8.230 nan 0.000 0.432 447 L N -0.054 121.112 121.223 -0.094 0.000 1.989 447 L HA -0.249 4.091 4.340 0.000 0.000 0.211 447 L C 2.507 179.333 176.870 -0.073 0.000 1.071 447 L CA 2.277 57.080 54.840 -0.061 0.000 0.749 447 L CB -0.922 41.122 42.059 -0.025 0.000 0.890 447 L HN 0.549 nan 8.230 nan 0.000 0.431 448 E N -1.155 118.991 120.200 -0.090 0.000 2.070 448 E HA -0.275 4.075 4.350 0.000 0.000 0.197 448 E C 2.083 178.607 176.600 -0.127 0.000 1.004 448 E CA 1.857 58.205 56.400 -0.087 0.000 0.805 448 E CB -0.051 29.598 29.700 -0.084 0.000 0.744 448 E HN 0.414 nan 8.360 nan 0.000 0.451 449 M N 0.121 119.553 119.600 -0.281 0.000 2.175 449 M HA -0.094 4.386 4.480 0.000 0.000 0.264 449 M C 2.349 178.587 176.300 -0.102 0.000 1.063 449 M CA 0.825 55.856 55.300 -0.447 0.000 1.119 449 M CB -0.945 30.866 32.600 -1.316 0.000 1.377 449 M HN 0.236 nan 8.290 nan 0.000 0.415 450 L N 1.243 122.443 121.223 -0.040 0.000 2.109 450 L HA -0.081 4.259 4.340 0.000 0.000 0.207 450 L C 1.812 178.753 176.870 0.117 0.000 1.086 450 L CA 1.664 56.613 54.840 0.181 0.000 0.760 450 L CB -0.932 41.203 42.059 0.128 0.000 0.910 450 L HN 0.229 nan 8.230 nan 0.000 0.437 451 N N 0.107 118.835 118.700 0.047 0.000 2.348 451 N HA -0.110 4.631 4.740 0.000 0.000 0.185 451 N C 1.680 177.226 175.510 0.060 0.000 1.019 451 N CA 1.186 54.261 53.050 0.041 0.000 0.880 451 N CB -0.232 38.265 38.487 0.016 0.000 0.965 451 N HN 0.526 nan 8.380 nan 0.000 0.437 452 A N -0.521 122.348 122.820 0.083 0.000 2.072 452 A HA -0.067 4.253 4.320 0.000 0.000 0.216 452 A C 1.278 178.926 177.584 0.106 0.000 1.156 452 A CA 0.324 52.417 52.037 0.094 0.000 0.701 452 A CB -0.601 18.465 19.000 0.109 0.000 0.816 452 A HN 0.359 nan 8.150 nan 0.000 0.458 453 H N 0.000 119.144 119.070 0.123 0.000 2.539 453 H HA 0.000 4.556 4.556 0.000 0.000 0.296 453 H CA 0.000 56.102 56.048 0.090 0.000 1.023 453 H CB 0.000 29.819 29.762 0.094 0.000 1.292 453 H HN 0.000 nan 8.280 nan 0.000 0.496