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 1nbf_1_A DATA FIRST_RESID 208 DATA SEQUENCE KKHTGYVGLK NQGATCYMNS LLQTLFFTNQ LRKAVYMMPT EGDDSSKSVP DATA SEQUENCE LALQRVFYEL QHSDKPVGTK KLTKSFGWET LDSFMQHDVQ ELCRVLLDNV DATA SEQUENCE ENKMKGTCVE GTIPKLFRGK MVSYIQCKEV DYRSDRREDY YDIQLSIKGK DATA SEQUENCE KNIFESFVDY VAVEQLDGDN KYDAGEHGLQ EAEKGVKFLT LPPVLHLQLM DATA SEQUENCE RFMYDPQTDQ NIKINDRFEF PEQLPLDEFL QKTDPKDPAN YILHAVLVHS DATA SEQUENCE GDNHGGHYVV YLNPKGDGKW CKFDDDVVSR CTKEEAIEHN YGGHDDDLSV DATA SEQUENCE RHCTNAYMLV YIRESKLSEV LQAVTDHDIP QQLVERLQEE KRIEAQK 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 208 K HA 0.000 nan 4.320 nan 0.000 0.191 208 K C 0.000 176.564 176.600 -0.060 0.000 0.988 208 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 208 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 209 K N 0.871 121.250 120.400 -0.036 0.000 2.238 209 K HA 0.385 4.706 4.320 0.001 0.000 0.239 209 K C -0.956 175.673 176.600 0.048 0.000 0.987 209 K CA -0.475 55.810 56.287 -0.004 0.000 0.857 209 K CB 1.806 34.309 32.500 0.005 0.000 1.154 209 K HN 0.145 nan 8.250 nan 0.000 0.439 210 H N 0.526 119.567 119.070 -0.048 0.000 2.866 210 H HA 0.209 4.766 4.556 0.001 0.000 0.287 210 H C -0.538 174.738 175.328 -0.086 0.000 1.106 210 H CA -0.178 55.831 56.048 -0.065 0.000 1.396 210 H CB 1.037 30.767 29.762 -0.053 0.000 1.469 210 H HN 0.573 nan 8.280 nan 0.000 0.500 211 T N 0.951 115.481 114.554 -0.039 0.000 3.168 211 T HA 0.155 4.506 4.350 0.001 0.000 0.261 211 T C 1.520 175.982 174.700 -0.398 0.000 0.931 211 T CA 0.577 62.581 62.100 -0.159 0.000 0.949 211 T CB 0.711 69.526 68.868 -0.088 0.000 1.229 211 T HN 0.751 nan 8.240 nan 0.000 0.504 212 G N 0.941 109.569 108.800 -0.286 0.000 2.241 212 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 212 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 212 G C -0.064 174.646 174.900 -0.316 0.000 0.998 212 G CA 0.087 44.953 45.100 -0.389 0.000 0.621 212 G HN 0.572 nan 8.290 nan 0.000 0.519 213 Y N 0.042 120.412 120.300 0.117 0.000 2.487 213 Y HA 0.615 5.166 4.550 0.001 0.000 0.337 213 Y C 0.699 176.681 175.900 0.136 0.000 1.076 213 Y CA -0.973 57.263 58.100 0.226 0.000 1.115 213 Y CB 2.112 40.840 38.460 0.445 0.000 1.235 213 Y HN 0.425 nan 8.280 nan 0.000 0.468 214 V N -0.555 119.554 119.914 0.324 0.000 2.850 214 V HA 0.963 5.084 4.120 0.001 0.000 0.315 214 V C 0.237 176.449 176.094 0.196 0.000 1.064 214 V CA -0.588 61.815 62.300 0.172 0.000 0.979 214 V CB 1.129 33.006 31.823 0.089 0.000 1.039 214 V HN 0.899 nan 8.190 nan 0.000 0.452 215 G N 1.344 110.222 108.800 0.130 0.000 2.531 215 G HA2 0.669 4.630 3.960 0.001 0.000 0.281 215 G HA3 0.669 4.630 3.960 0.001 0.000 0.281 215 G C -0.993 173.955 174.900 0.080 0.000 1.382 215 G CA -0.958 44.231 45.100 0.149 0.000 1.045 215 G HN 0.781 nan 8.290 nan 0.000 0.533 216 L N -0.115 121.150 121.223 0.069 0.000 2.385 216 L HA 0.377 4.718 4.340 0.001 0.000 0.273 216 L C -0.128 176.755 176.870 0.021 0.000 0.990 216 L CA -0.772 54.081 54.840 0.021 0.000 0.821 216 L CB 2.410 44.467 42.059 -0.002 0.000 1.279 216 L HN 0.407 nan 8.230 nan 0.000 0.412 217 K N 2.151 122.555 120.400 0.007 0.000 2.382 217 K HA 0.103 4.424 4.320 0.001 0.000 0.275 217 K C -0.150 176.447 176.600 -0.004 0.000 1.009 217 K CA -0.123 56.169 56.287 0.008 0.000 0.970 217 K CB 0.578 33.081 32.500 0.005 0.000 0.934 217 K HN 0.523 nan 8.250 nan 0.000 0.479 218 N N 2.200 120.904 118.700 0.006 0.000 2.472 218 N HA -0.023 4.718 4.740 0.001 0.000 0.277 218 N C 0.166 175.647 175.510 -0.048 0.000 1.081 218 N CA -0.192 52.853 53.050 -0.010 0.000 0.973 218 N CB 0.787 39.292 38.487 0.031 0.000 1.105 218 N HN 0.506 nan 8.380 nan 0.000 0.470 219 Q N 2.290 122.029 119.800 -0.101 0.000 2.398 219 Q HA 0.145 4.485 4.340 0.001 0.000 0.204 219 Q C 0.826 176.575 176.000 -0.418 0.000 0.932 219 Q CA 0.681 56.387 55.803 -0.160 0.000 0.916 219 Q CB 0.710 29.375 28.738 -0.122 0.000 1.024 219 Q HN 0.932 nan 8.270 nan 0.000 0.504 220 G N 0.014 108.554 108.800 -0.433 0.000 4.399 220 G HA2 0.079 4.040 3.960 0.001 0.000 0.159 220 G HA3 0.079 4.040 3.960 0.001 0.000 0.159 220 G C -0.221 174.533 174.900 -0.244 0.000 1.458 220 G CA 0.076 44.777 45.100 -0.664 0.000 0.942 220 G HN 0.189 nan 8.290 nan 0.000 0.306 221 A N 1.052 123.771 122.820 -0.168 0.000 2.674 221 A HA 0.593 4.914 4.320 0.001 0.000 0.286 221 A C 1.026 178.755 177.584 0.242 0.000 0.980 221 A CA 1.307 53.402 52.037 0.097 0.000 1.028 221 A CB -0.303 18.782 19.000 0.142 0.000 1.199 221 A HN 1.088 nan 8.150 nan 0.000 0.499 222 T N -3.083 111.512 114.554 0.068 0.000 3.244 222 T HA 0.041 4.391 4.350 0.001 0.000 0.254 222 T C 1.560 176.130 174.700 -0.217 0.000 1.024 222 T CA 0.592 62.617 62.100 -0.126 0.000 0.920 222 T CB -1.574 67.207 68.868 -0.144 0.000 1.042 222 T HN 0.805 nan 8.240 nan 0.000 0.572 223 C N 0.907 120.220 119.300 0.023 0.000 2.413 223 C HA -0.102 4.359 4.460 0.001 0.000 0.277 223 C C 2.403 177.383 174.990 -0.018 0.000 1.265 223 C CA 0.487 59.511 59.018 0.012 0.000 1.752 223 C CB -2.180 25.539 27.740 -0.035 0.000 1.998 223 C HN 0.756 nan 8.230 nan 0.000 0.489 224 Y N 1.233 121.598 120.300 0.107 0.000 2.224 224 Y HA -0.117 4.434 4.550 0.001 0.000 0.289 224 Y C 2.535 178.391 175.900 -0.074 0.000 1.146 224 Y CA 1.611 59.662 58.100 -0.082 0.000 1.182 224 Y CB -0.999 37.472 38.460 0.019 0.000 0.983 224 Y HN 0.320 nan 8.280 nan 0.000 0.524 225 M N 0.705 119.799 119.600 -0.843 0.000 2.236 225 M HA -0.134 4.346 4.480 0.001 0.000 0.266 225 M C 1.280 177.448 176.300 -0.220 0.000 1.070 225 M CA 1.646 56.654 55.300 -0.486 0.000 1.137 225 M CB -0.126 32.136 32.600 -0.563 0.000 1.378 225 M HN 0.266 nan 8.290 nan 0.000 0.426 226 N N 0.227 118.809 118.700 -0.196 0.000 2.142 226 N HA -0.093 4.648 4.740 0.001 0.000 0.186 226 N C 1.677 177.153 175.510 -0.058 0.000 1.023 226 N CA 1.737 54.732 53.050 -0.091 0.000 0.852 226 N CB -0.521 37.938 38.487 -0.045 0.000 0.998 226 N HN 0.320 nan 8.380 nan 0.000 0.424 227 S N 1.345 117.009 115.700 -0.059 0.000 2.368 227 S HA -0.010 4.461 4.470 0.001 0.000 0.225 227 S C 1.910 176.473 174.600 -0.061 0.000 1.030 227 S CA 0.413 58.590 58.200 -0.038 0.000 0.999 227 S CB -0.261 62.928 63.200 -0.018 0.000 0.844 227 S HN 0.269 nan 8.310 nan 0.000 0.459 228 L N 1.361 122.539 121.223 -0.075 0.000 2.046 228 L HA -0.066 4.275 4.340 0.001 0.000 0.208 228 L C 2.100 178.968 176.870 -0.003 0.000 1.077 228 L CA 1.508 56.318 54.840 -0.051 0.000 0.747 228 L CB -0.573 41.461 42.059 -0.040 0.000 0.896 228 L HN 0.355 nan 8.230 nan 0.000 0.432 229 L N -0.727 120.499 121.223 0.004 0.000 2.083 229 L HA -0.252 4.088 4.340 0.001 0.000 0.209 229 L C 2.817 179.709 176.870 0.037 0.000 1.083 229 L CA 1.071 55.956 54.840 0.076 0.000 0.752 229 L CB -0.522 41.563 42.059 0.045 0.000 0.899 229 L HN 0.362 nan 8.230 nan 0.000 0.433 230 Q N -0.543 119.218 119.800 -0.066 0.000 2.079 230 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 230 Q C 2.280 178.243 176.000 -0.062 0.000 0.974 230 Q CA 1.943 57.647 55.803 -0.166 0.000 0.840 230 Q CB -0.696 27.829 28.738 -0.356 0.000 0.898 230 Q HN 0.459 nan 8.270 nan 0.000 0.430 231 T N 1.893 116.426 114.554 -0.035 0.000 2.720 231 T HA -0.100 4.250 4.350 0.001 0.000 0.268 231 T C 1.975 176.733 174.700 0.097 0.000 1.037 231 T CA 1.026 63.146 62.100 0.032 0.000 1.144 231 T CB -0.152 68.713 68.868 -0.005 0.000 0.864 231 T HN 0.182 nan 8.240 nan 0.000 0.444 232 L N -0.544 120.729 121.223 0.083 0.000 2.270 232 L HA 0.189 4.529 4.340 0.001 0.000 0.210 232 L C 2.164 178.967 176.870 -0.111 0.000 1.104 232 L CA 0.576 55.485 54.840 0.116 0.000 0.804 232 L CB -0.476 41.717 42.059 0.223 0.000 0.937 232 L HN 0.213 nan 8.230 nan 0.000 0.450 233 F N 0.667 120.332 119.950 -0.475 0.000 2.171 233 F HA -0.187 4.340 4.527 0.001 0.000 0.300 233 F C 1.779 177.111 175.800 -0.780 0.000 1.090 233 F CA 1.496 58.868 58.000 -1.047 0.000 1.293 233 F CB -0.100 38.279 39.000 -1.035 0.000 1.013 233 F HN -0.106 nan 8.300 nan 0.000 0.486 234 F N 0.053 119.773 119.950 -0.384 0.000 2.773 234 F HA 0.084 4.611 4.527 0.001 0.000 0.304 234 F C 0.789 176.493 175.800 -0.159 0.000 1.129 234 F CA 0.030 57.817 58.000 -0.355 0.000 1.378 234 F CB -0.277 38.575 39.000 -0.247 0.000 1.095 234 F HN -0.277 nan 8.300 nan 0.000 0.565 235 T N 0.818 115.337 114.554 -0.058 0.000 3.477 235 T HA 0.050 4.401 4.350 0.001 0.000 0.347 235 T C 0.973 175.568 174.700 -0.176 0.000 1.567 235 T CA -0.260 61.811 62.100 -0.047 0.000 1.169 235 T CB -0.247 68.677 68.868 0.094 0.000 1.196 235 T HN 0.098 nan 8.240 nan 0.000 0.768 236 N N 2.225 120.800 118.700 -0.207 0.000 2.073 236 N HA -0.229 4.512 4.740 0.001 0.000 0.199 236 N C 1.817 177.212 175.510 -0.191 0.000 1.023 236 N CA 1.447 54.351 53.050 -0.244 0.000 0.880 236 N CB -0.192 38.194 38.487 -0.167 0.000 1.052 236 N HN 0.603 nan 8.380 nan 0.000 0.449 237 Q N -0.357 119.354 119.800 -0.149 0.000 2.181 237 Q HA -0.137 4.204 4.340 0.001 0.000 0.205 237 Q C 1.916 177.855 176.000 -0.101 0.000 0.980 237 Q CA 1.074 56.805 55.803 -0.119 0.000 0.862 237 Q CB -0.117 28.541 28.738 -0.133 0.000 0.905 237 Q HN 0.357 nan 8.270 nan 0.000 0.429 238 L N 0.341 121.506 121.223 -0.095 0.000 2.131 238 L HA -0.076 4.265 4.340 0.001 0.000 0.206 238 L C 2.384 179.240 176.870 -0.023 0.000 1.087 238 L CA 1.539 56.371 54.840 -0.013 0.000 0.767 238 L CB -0.459 41.659 42.059 0.099 0.000 0.917 238 L HN 0.094 nan 8.230 nan 0.000 0.441 239 R N -0.081 120.317 120.500 -0.169 0.000 2.083 239 R HA -0.188 4.152 4.340 0.001 0.000 0.237 239 R C 2.241 178.346 176.300 -0.325 0.000 1.137 239 R CA 1.860 57.759 56.100 -0.334 0.000 0.951 239 R CB -0.143 29.742 30.300 -0.692 0.000 0.851 239 R HN 0.402 nan 8.270 nan 0.000 0.434 240 K N -0.140 120.161 120.400 -0.164 0.000 2.063 240 K HA -0.127 4.193 4.320 0.001 0.000 0.208 240 K C 2.132 178.760 176.600 0.047 0.000 1.048 240 K CA 1.446 57.739 56.287 0.010 0.000 0.928 240 K CB -0.207 32.305 32.500 0.020 0.000 0.713 240 K HN 0.217 nan 8.250 nan 0.000 0.442 241 A N 1.208 124.034 122.820 0.010 0.000 1.908 241 A HA -0.130 4.191 4.320 0.001 0.000 0.218 241 A C 2.416 180.035 177.584 0.059 0.000 1.181 241 A CA 1.477 53.535 52.037 0.034 0.000 0.627 241 A CB -0.655 18.358 19.000 0.022 0.000 0.818 241 A HN 0.083 nan 8.150 nan 0.000 0.445 242 V N -1.457 118.488 119.914 0.053 0.000 2.358 242 V HA -0.274 3.847 4.120 0.001 0.000 0.246 242 V C 2.284 178.459 176.094 0.136 0.000 1.047 242 V CA 1.731 64.070 62.300 0.065 0.000 1.035 242 V CB -1.016 30.847 31.823 0.068 0.000 0.658 242 V HN 0.718 nan 8.190 nan 0.000 0.452 243 Y N -1.440 118.943 120.300 0.138 0.000 2.274 243 Y HA -0.227 4.323 4.550 0.001 0.000 0.290 243 Y C 2.560 178.495 175.900 0.059 0.000 1.145 243 Y CA 0.659 58.828 58.100 0.114 0.000 1.203 243 Y CB -0.072 38.467 38.460 0.132 0.000 0.984 243 Y HN 0.215 nan 8.280 nan 0.000 0.533 244 M N -0.520 119.202 119.600 0.203 0.000 2.492 244 M HA -0.045 4.435 4.480 0.001 0.000 0.262 244 M C 0.593 176.937 176.300 0.072 0.000 1.090 244 M CA 0.838 56.203 55.300 0.108 0.000 1.110 244 M CB -0.800 31.845 32.600 0.074 0.000 1.407 244 M HN 0.186 nan 8.290 nan 0.000 0.470 245 M N 1.625 121.269 119.600 0.074 0.000 2.250 245 M HA 0.022 4.503 4.480 0.001 0.000 0.337 245 M C -1.756 174.564 176.300 0.034 0.000 1.161 245 M CA -1.043 54.284 55.300 0.044 0.000 1.088 245 M CB -0.249 32.372 32.600 0.036 0.000 1.639 245 M HN -0.166 nan 8.290 nan 0.000 0.447 246 P HA 0.074 nan 4.420 nan 0.000 0.263 246 P C 0.119 177.421 177.300 0.003 0.000 1.601 246 P CA 0.109 63.215 63.100 0.010 0.000 1.161 246 P CB -0.309 31.395 31.700 0.007 0.000 1.730 247 T N -2.225 112.330 114.554 0.001 0.000 3.092 247 T HA 0.116 4.467 4.350 0.001 0.000 0.258 247 T C 1.341 176.031 174.700 -0.017 0.000 1.031 247 T CA -0.204 61.891 62.100 -0.009 0.000 0.925 247 T CB -0.251 68.611 68.868 -0.011 0.000 1.036 247 T HN 0.158 nan 8.240 nan 0.000 0.544 248 E N 1.901 122.091 120.200 -0.015 0.000 2.048 248 E HA -0.123 4.228 4.350 0.001 0.000 0.202 248 E C 1.770 178.359 176.600 -0.019 0.000 1.021 248 E CA 1.469 57.857 56.400 -0.019 0.000 0.825 248 E CB -0.519 29.172 29.700 -0.016 0.000 0.756 248 E HN 0.643 nan 8.360 nan 0.000 0.454 249 G N 0.775 109.566 108.800 -0.014 0.000 3.496 249 G HA2 0.013 3.973 3.960 0.001 0.000 0.273 249 G HA3 0.013 3.973 3.960 0.001 0.000 0.273 249 G C -0.606 174.286 174.900 -0.014 0.000 1.279 249 G CA -0.292 44.800 45.100 -0.014 0.000 1.041 249 G HN 0.050 nan 8.290 nan 0.000 0.539 250 D N 0.419 120.809 120.400 -0.017 0.000 2.177 250 D HA 0.190 4.830 4.640 0.001 0.000 0.247 250 D C -0.544 175.744 176.300 -0.021 0.000 1.063 250 D CA -0.431 53.558 54.000 -0.018 0.000 0.867 250 D CB 1.859 42.647 40.800 -0.021 0.000 1.168 250 D HN 0.004 nan 8.370 nan 0.000 0.445 251 D N 0.571 120.960 120.400 -0.018 0.000 2.342 251 D HA -0.068 4.573 4.640 0.001 0.000 0.260 251 D C 0.958 177.242 176.300 -0.027 0.000 1.278 251 D CA 0.221 54.210 54.000 -0.019 0.000 0.910 251 D CB 0.552 41.344 40.800 -0.013 0.000 1.079 251 D HN 0.089 nan 8.370 nan 0.000 0.496 252 S N 2.409 118.090 115.700 -0.032 0.000 2.571 252 S HA -0.146 4.325 4.470 0.001 0.000 0.245 252 S C 1.408 175.981 174.600 -0.046 0.000 0.976 252 S CA 1.325 59.499 58.200 -0.042 0.000 0.954 252 S CB -0.155 63.019 63.200 -0.044 0.000 0.756 252 S HN 0.512 nan 8.310 nan 0.000 0.535 253 S N -1.200 114.479 115.700 -0.036 0.000 2.578 253 S HA 0.372 4.842 4.470 0.001 0.000 0.228 253 S C 1.041 175.622 174.600 -0.031 0.000 1.022 253 S CA -0.581 57.598 58.200 -0.035 0.000 0.967 253 S CB 0.137 63.325 63.200 -0.019 0.000 0.914 253 S HN 0.455 nan 8.310 nan 0.000 0.515 254 K N 0.956 121.340 120.400 -0.026 0.000 2.440 254 K HA 0.299 4.620 4.320 0.001 0.000 0.207 254 K C 0.080 176.668 176.600 -0.019 0.000 1.112 254 K CA 0.049 56.328 56.287 -0.014 0.000 1.036 254 K CB 1.018 33.517 32.500 -0.003 0.000 0.935 254 K HN 0.224 nan 8.250 nan 0.000 0.564 255 S N 1.412 117.091 115.700 -0.034 0.000 2.399 255 S HA 0.138 4.609 4.470 0.001 0.000 0.301 255 S C 1.224 175.791 174.600 -0.054 0.000 1.093 255 S CA -0.548 57.630 58.200 -0.035 0.000 1.077 255 S CB 0.751 63.930 63.200 -0.036 0.000 0.980 255 S HN -0.026 nan 8.310 nan 0.000 0.494 256 V N 8.098 127.995 119.914 -0.029 0.000 2.358 256 V HA -0.039 4.082 4.120 0.001 0.000 0.246 256 V C -0.880 175.174 176.094 -0.067 0.000 1.047 256 V CA 1.475 63.758 62.300 -0.028 0.000 1.035 256 V CB -1.268 30.595 31.823 0.068 0.000 0.658 256 V HN 0.631 nan 8.190 nan 0.000 0.452 257 P HA -0.136 nan 4.420 nan 0.000 0.217 257 P C 2.035 179.292 177.300 -0.072 0.000 1.150 257 P CA 1.313 64.378 63.100 -0.059 0.000 0.832 257 P CB 0.012 31.695 31.700 -0.027 0.000 0.787 258 L N -1.077 120.109 121.223 -0.062 0.000 2.093 258 L HA -0.115 4.225 4.340 0.001 0.000 0.208 258 L C 2.137 178.953 176.870 -0.090 0.000 1.085 258 L CA 1.548 56.352 54.840 -0.060 0.000 0.755 258 L CB -0.745 41.281 42.059 -0.055 0.000 0.904 258 L HN -0.039 nan 8.230 nan 0.000 0.435 259 A N -0.148 122.597 122.820 -0.125 0.000 1.902 259 A HA -0.189 4.132 4.320 0.001 0.000 0.217 259 A C 2.166 179.620 177.584 -0.216 0.000 1.181 259 A CA 1.248 53.183 52.037 -0.172 0.000 0.623 259 A CB -0.564 18.297 19.000 -0.231 0.000 0.818 259 A HN 0.438 nan 8.150 nan 0.000 0.443 260 L N -0.947 120.112 121.223 -0.273 0.000 2.056 260 L HA -0.235 4.105 4.340 0.001 0.000 0.207 260 L C 2.938 179.495 176.870 -0.521 0.000 1.078 260 L CA 1.507 56.039 54.840 -0.514 0.000 0.749 260 L CB -0.566 41.156 42.059 -0.562 0.000 0.901 260 L HN 0.507 nan 8.230 nan 0.000 0.433 261 Q N -0.548 119.128 119.800 -0.207 0.000 2.061 261 Q HA -0.283 4.058 4.340 0.001 0.000 0.204 261 Q C 2.288 178.408 176.000 0.200 0.000 0.984 261 Q CA 1.738 57.595 55.803 0.090 0.000 0.846 261 Q CB -0.193 28.622 28.738 0.129 0.000 0.902 261 Q HN 0.365 nan 8.270 nan 0.000 0.421 262 R N 0.252 120.782 120.500 0.051 0.000 2.073 262 R HA -0.142 4.198 4.340 0.001 0.000 0.234 262 R C 2.165 178.544 176.300 0.132 0.000 1.134 262 R CA 1.391 57.535 56.100 0.073 0.000 0.952 262 R CB -0.158 30.129 30.300 -0.021 0.000 0.850 262 R HN 0.104 nan 8.270 nan 0.000 0.433 263 V N 0.913 120.841 119.914 0.024 0.000 2.343 263 V HA -0.241 3.879 4.120 0.001 0.000 0.247 263 V C 2.238 178.464 176.094 0.220 0.000 1.051 263 V CA 1.608 63.932 62.300 0.042 0.000 1.036 263 V CB -0.635 31.147 31.823 -0.069 0.000 0.654 263 V HN 0.244 nan 8.190 nan 0.000 0.451 264 F N -0.574 119.440 119.950 0.106 0.000 2.134 264 F HA -0.139 4.388 4.527 0.001 0.000 0.299 264 F C 2.374 178.418 175.800 0.407 0.000 1.097 264 F CA 1.234 59.365 58.000 0.218 0.000 1.264 264 F CB -1.406 37.728 39.000 0.224 0.000 1.001 264 F HN 0.225 nan 8.300 nan 0.000 0.479 265 Y N 1.290 121.939 120.300 0.582 0.000 2.128 265 Y HA -0.225 4.325 4.550 0.001 0.000 0.284 265 Y C 2.405 178.522 175.900 0.362 0.000 1.154 265 Y CA 1.935 60.311 58.100 0.459 0.000 1.149 265 Y CB -0.222 38.361 38.460 0.205 0.000 0.976 265 Y HN -0.039 nan 8.280 nan 0.000 0.505 266 E N 0.433 120.841 120.200 0.347 0.000 2.031 266 E HA -0.223 4.127 4.350 0.001 0.000 0.193 266 E C 2.361 178.981 176.600 0.033 0.000 0.994 266 E CA 1.543 58.049 56.400 0.177 0.000 0.800 266 E CB -0.696 29.082 29.700 0.131 0.000 0.752 266 E HN 0.547 nan 8.360 nan 0.000 0.447 267 L N 0.673 121.833 121.223 -0.104 0.000 2.129 267 L HA -0.235 4.106 4.340 0.001 0.000 0.212 267 L C 2.747 179.489 176.870 -0.214 0.000 1.087 267 L CA 1.343 55.957 54.840 -0.378 0.000 0.757 267 L CB -0.320 41.048 42.059 -1.151 0.000 0.896 267 L HN 0.199 nan 8.230 nan 0.000 0.434 268 Q N -1.245 118.545 119.800 -0.017 0.000 2.331 268 Q HA -0.132 4.209 4.340 0.001 0.000 0.203 268 Q C 1.556 177.356 176.000 -0.334 0.000 0.944 268 Q CA 1.027 56.848 55.803 0.030 0.000 0.892 268 Q CB 0.298 29.109 28.738 0.123 0.000 0.983 268 Q HN 0.596 nan 8.270 nan 0.000 0.482 269 H N -1.689 117.296 119.070 -0.142 0.000 2.800 269 H HA 0.260 4.817 4.556 0.001 0.000 0.257 269 H C 0.556 175.850 175.328 -0.057 0.000 0.967 269 H CA 0.287 56.238 56.048 -0.161 0.000 1.192 269 H CB 0.499 30.025 29.762 -0.393 0.000 1.441 269 H HN -0.003 nan 8.280 nan 0.000 0.461 270 S N 0.765 116.512 115.700 0.079 0.000 2.592 270 S HA -0.038 4.432 4.470 0.001 0.000 0.256 270 S C 0.788 175.418 174.600 0.051 0.000 1.369 270 S CA 0.449 58.690 58.200 0.067 0.000 0.984 270 S CB 0.283 63.518 63.200 0.058 0.000 0.919 270 S HN 0.641 nan 8.310 nan 0.000 0.576 271 D N 0.115 120.543 120.400 0.046 0.000 2.556 271 D HA 0.270 4.911 4.640 0.001 0.000 0.237 271 D C -0.360 175.961 176.300 0.035 0.000 1.296 271 D CA -0.198 53.826 54.000 0.039 0.000 0.807 271 D CB 0.089 40.909 40.800 0.033 0.000 1.084 271 D HN 0.354 nan 8.370 nan 0.000 0.510 272 K N 0.410 120.832 120.400 0.036 0.000 2.509 272 K HA 0.484 4.805 4.320 0.001 0.000 0.266 272 K C -2.952 173.666 176.600 0.031 0.000 0.987 272 K CA -2.017 54.289 56.287 0.031 0.000 0.868 272 K CB 2.131 34.648 32.500 0.027 0.000 1.421 272 K HN -0.253 nan 8.250 nan 0.000 0.444 273 P HA -0.088 nan 4.420 nan 0.000 0.264 273 P C -0.876 176.435 177.300 0.018 0.000 1.173 273 P CA 0.029 63.145 63.100 0.027 0.000 0.761 273 P CB 0.389 32.104 31.700 0.026 0.000 0.794 274 V N 3.128 123.046 119.914 0.007 0.000 2.532 274 V HA 0.567 4.688 4.120 0.001 0.000 0.295 274 V C 0.991 177.077 176.094 -0.013 0.000 1.041 274 V CA -0.214 62.084 62.300 -0.004 0.000 0.926 274 V CB 1.506 33.314 31.823 -0.025 0.000 0.992 274 V HN 0.725 nan 8.190 nan 0.000 0.457 275 G N 1.597 110.388 108.800 -0.015 0.000 2.504 275 G HA2 0.515 4.476 3.960 0.001 0.000 0.288 275 G HA3 0.515 4.476 3.960 0.001 0.000 0.288 275 G C 0.448 175.315 174.900 -0.055 0.000 1.182 275 G CA 0.359 45.443 45.100 -0.027 0.000 0.894 275 G HN 0.870 nan 8.290 nan 0.000 0.521 276 T N -2.674 111.835 114.554 -0.075 0.000 3.275 276 T HA 0.242 4.592 4.350 0.001 0.000 0.298 276 T C 1.291 175.900 174.700 -0.153 0.000 0.988 276 T CA -0.315 61.708 62.100 -0.128 0.000 0.936 276 T CB 0.221 69.003 68.868 -0.143 0.000 1.159 276 T HN 0.427 nan 8.240 nan 0.000 0.519 277 K N 1.631 121.973 120.400 -0.097 0.000 2.097 277 K HA 0.039 4.359 4.320 0.001 0.000 0.206 277 K C 2.014 178.541 176.600 -0.122 0.000 1.049 277 K CA 1.125 57.366 56.287 -0.077 0.000 0.933 277 K CB -0.021 32.464 32.500 -0.026 0.000 0.717 277 K HN 0.321 nan 8.250 nan 0.000 0.442 278 K N 0.853 121.173 120.400 -0.133 0.000 2.288 278 K HA -0.033 4.287 4.320 0.001 0.000 0.201 278 K C 2.041 178.483 176.600 -0.263 0.000 1.048 278 K CA 0.527 56.723 56.287 -0.152 0.000 0.956 278 K CB 0.039 32.468 32.500 -0.117 0.000 0.746 278 K HN 0.142 nan 8.250 nan 0.000 0.461 279 L N 1.036 122.044 121.223 -0.358 0.000 2.023 279 L HA -0.153 4.188 4.340 0.001 0.000 0.205 279 L C 2.286 178.526 176.870 -1.050 0.000 1.073 279 L CA 1.722 56.186 54.840 -0.625 0.000 0.745 279 L CB -0.559 41.158 42.059 -0.570 0.000 0.900 279 L HN 0.316 nan 8.230 nan 0.000 0.435 280 T N -2.995 111.095 114.554 -0.774 0.000 2.915 280 T HA -0.242 4.109 4.350 0.001 0.000 0.269 280 T C 1.772 176.241 174.700 -0.385 0.000 1.071 280 T CA 1.294 62.960 62.100 -0.724 0.000 1.132 280 T CB -0.198 68.582 68.868 -0.148 0.000 0.878 280 T HN 0.264 nan 8.240 nan 0.000 0.479 281 K N 1.672 121.920 120.400 -0.253 0.000 2.103 281 K HA -0.066 4.255 4.320 0.001 0.000 0.204 281 K C 2.574 179.106 176.600 -0.114 0.000 1.052 281 K CA 1.355 57.584 56.287 -0.097 0.000 0.945 281 K CB -0.252 32.208 32.500 -0.066 0.000 0.722 281 K HN 0.487 nan 8.250 nan 0.000 0.443 282 S N -0.250 115.316 115.700 -0.223 0.000 2.481 282 S HA -0.067 4.403 4.470 0.001 0.000 0.231 282 S C 1.512 176.100 174.600 -0.020 0.000 0.996 282 S CA 0.368 58.486 58.200 -0.135 0.000 0.942 282 S CB -0.348 62.748 63.200 -0.173 0.000 0.768 282 S HN 0.206 nan 8.310 nan 0.000 0.520 283 F N 2.256 122.028 119.950 -0.297 0.000 2.661 283 F HA 0.340 4.868 4.527 0.001 0.000 0.298 283 F C 2.164 177.856 175.800 -0.179 0.000 1.137 283 F CA -0.506 57.245 58.000 -0.416 0.000 1.454 283 F CB -1.090 37.250 39.000 -1.099 0.000 1.103 283 F HN 0.440 nan 8.300 nan 0.000 0.577 284 G N -1.297 107.577 108.800 0.123 0.000 2.136 284 G HA2 -0.268 3.693 3.960 0.001 0.000 0.242 284 G HA3 -0.268 3.693 3.960 0.001 0.000 0.242 284 G C -0.026 175.101 174.900 0.378 0.000 0.989 284 G CA -0.326 44.894 45.100 0.200 0.000 0.682 284 G HN 0.107 nan 8.290 nan 0.000 0.522 285 W N 1.379 122.763 121.300 0.139 0.000 2.283 285 W HA 0.602 5.263 4.660 0.001 0.000 0.341 285 W C 0.886 177.464 176.519 0.099 0.000 1.206 285 W CA -0.983 56.442 57.345 0.134 0.000 1.294 285 W CB 0.471 30.040 29.460 0.182 0.000 1.154 285 W HN 0.520 nan 8.180 nan 0.000 0.613 286 E N -0.633 119.749 120.200 0.304 0.000 2.254 286 E HA 0.342 4.693 4.350 0.001 0.000 0.261 286 E C 0.592 177.327 176.600 0.225 0.000 1.051 286 E CA -0.490 56.028 56.400 0.197 0.000 0.902 286 E CB 1.195 30.967 29.700 0.120 0.000 1.168 286 E HN 0.255 nan 8.360 nan 0.000 0.423 287 T N 0.942 115.609 114.554 0.187 0.000 2.699 287 T HA -0.142 4.208 4.350 0.001 0.000 0.268 287 T C 1.509 176.399 174.700 0.317 0.000 1.036 287 T CA 1.015 63.259 62.100 0.239 0.000 1.147 287 T CB -0.144 68.835 68.868 0.184 0.000 0.862 287 T HN 0.321 nan 8.240 nan 0.000 0.446 288 L N 1.676 123.011 121.223 0.186 0.000 2.261 288 L HA -0.072 4.269 4.340 0.001 0.000 0.216 288 L C 1.996 179.015 176.870 0.249 0.000 1.114 288 L CA 1.491 56.433 54.840 0.171 0.000 0.777 288 L CB -1.262 40.806 42.059 0.015 0.000 0.910 288 L HN 0.290 nan 8.230 nan 0.000 0.440 289 D N -1.010 119.486 120.400 0.159 0.000 2.264 289 D HA -0.093 4.547 4.640 0.001 0.000 0.208 289 D C 1.923 178.284 176.300 0.102 0.000 0.966 289 D CA 0.728 54.710 54.000 -0.029 0.000 0.864 289 D CB 0.283 40.891 40.800 -0.321 0.000 0.933 289 D HN 0.217 nan 8.370 nan 0.000 0.499 290 S N -0.220 115.674 115.700 0.323 0.000 2.607 290 S HA 0.015 4.486 4.470 0.001 0.000 0.224 290 S C 0.797 175.394 174.600 -0.006 0.000 0.969 290 S CA 0.002 58.349 58.200 0.245 0.000 0.927 290 S CB -0.052 63.234 63.200 0.143 0.000 0.772 290 S HN 0.184 nan 8.310 nan 0.000 0.533 291 F N 0.864 120.887 119.950 0.122 0.000 2.647 291 F HA 0.469 4.996 4.527 0.001 0.000 0.300 291 F C 0.265 176.095 175.800 0.049 0.000 1.106 291 F CA -0.275 57.780 58.000 0.092 0.000 1.313 291 F CB 0.071 39.107 39.000 0.059 0.000 1.007 291 F HN 0.126 nan 8.300 nan 0.000 0.536 292 M N 1.006 120.685 119.600 0.132 0.000 2.294 292 M HA 0.359 4.840 4.480 0.001 0.000 0.335 292 M C -0.506 175.694 176.300 -0.168 0.000 1.079 292 M CA -0.403 54.859 55.300 -0.063 0.000 0.982 292 M CB 1.248 33.730 32.600 -0.197 0.000 1.651 292 M HN 0.008 nan 8.290 nan 0.000 0.437 293 Q N 2.774 122.458 119.800 -0.193 0.000 2.373 293 Q HA 0.263 4.604 4.340 0.001 0.000 0.255 293 Q C -1.273 174.387 176.000 -0.568 0.000 0.980 293 Q CA 0.461 56.170 55.803 -0.155 0.000 0.882 293 Q CB 0.855 29.593 28.738 -0.000 0.000 1.249 293 Q HN 0.709 nan 8.270 nan 0.000 0.438 294 H N -0.773 118.055 119.070 -0.402 0.000 2.985 294 H HA 0.169 4.725 4.556 0.001 0.000 0.360 294 H C -1.233 173.975 175.328 -0.199 0.000 1.221 294 H CA -0.873 54.864 56.048 -0.519 0.000 1.121 294 H CB 1.588 30.710 29.762 -1.067 0.000 1.854 294 H HN 0.544 nan 8.280 nan 0.000 0.551 295 D N 1.215 121.676 120.400 0.103 0.000 2.308 295 D HA -0.008 4.632 4.640 0.001 0.000 0.251 295 D C 0.840 177.227 176.300 0.146 0.000 1.127 295 D CA 0.135 54.282 54.000 0.245 0.000 0.876 295 D CB 2.033 42.971 40.800 0.231 0.000 1.176 295 D HN 0.291 nan 8.370 nan 0.000 0.446 296 V N 4.279 124.231 119.914 0.064 0.000 2.548 296 V HA -0.156 3.965 4.120 0.001 0.000 0.249 296 V C 2.163 178.231 176.094 -0.043 0.000 1.055 296 V CA 1.531 63.766 62.300 -0.109 0.000 1.065 296 V CB -0.124 31.390 31.823 -0.515 0.000 0.681 296 V HN 0.637 nan 8.190 nan 0.000 0.462 297 Q N 0.029 119.824 119.800 -0.008 0.000 2.172 297 Q HA -0.235 4.105 4.340 0.001 0.000 0.200 297 Q C 2.141 178.136 176.000 -0.007 0.000 0.964 297 Q CA 2.134 57.895 55.803 -0.069 0.000 0.855 297 Q CB -0.034 28.620 28.738 -0.140 0.000 0.918 297 Q HN 0.855 nan 8.270 nan 0.000 0.444 298 E N 0.185 120.410 120.200 0.042 0.000 2.072 298 E HA -0.146 4.205 4.350 0.001 0.000 0.191 298 E C 2.192 178.780 176.600 -0.019 0.000 0.985 298 E CA 0.656 57.065 56.400 0.015 0.000 0.801 298 E CB -0.144 29.574 29.700 0.031 0.000 0.750 298 E HN 0.360 nan 8.360 nan 0.000 0.452 299 L N 0.588 121.814 121.223 0.004 0.000 2.046 299 L HA -0.184 4.157 4.340 0.001 0.000 0.208 299 L C 2.595 179.443 176.870 -0.036 0.000 1.077 299 L CA 1.425 56.270 54.840 0.008 0.000 0.747 299 L CB -0.445 41.699 42.059 0.142 0.000 0.896 299 L HN 0.468 nan 8.230 nan 0.000 0.432 300 C N 0.170 119.446 119.300 -0.039 0.000 2.432 300 C HA -0.142 4.319 4.460 0.001 0.000 0.277 300 C C 3.012 177.952 174.990 -0.083 0.000 1.249 300 C CA 0.533 59.513 59.018 -0.063 0.000 1.725 300 C CB -0.828 26.872 27.740 -0.068 0.000 2.028 300 C HN 0.460 nan 8.230 nan 0.000 0.477 301 R N 0.362 120.817 120.500 -0.075 0.000 2.070 301 R HA -0.090 4.251 4.340 0.001 0.000 0.233 301 R C 2.114 178.336 176.300 -0.131 0.000 1.137 301 R CA 1.623 57.660 56.100 -0.105 0.000 0.945 301 R CB -1.280 28.974 30.300 -0.077 0.000 0.845 301 R HN 0.498 nan 8.270 nan 0.000 0.430 302 V N 1.716 121.561 119.914 -0.115 0.000 2.358 302 V HA -0.192 3.929 4.120 0.001 0.000 0.246 302 V C 2.558 178.558 176.094 -0.157 0.000 1.047 302 V CA 1.378 63.597 62.300 -0.135 0.000 1.035 302 V CB -0.497 31.244 31.823 -0.137 0.000 0.658 302 V HN 0.245 nan 8.190 nan 0.000 0.452 303 L N -0.751 120.381 121.223 -0.152 0.000 2.027 303 L HA -0.132 4.209 4.340 0.001 0.000 0.206 303 L C 2.365 179.178 176.870 -0.096 0.000 1.074 303 L CA 1.667 56.423 54.840 -0.141 0.000 0.745 303 L CB -0.206 41.795 42.059 -0.096 0.000 0.898 303 L HN 0.305 nan 8.230 nan 0.000 0.433 304 L N -0.436 120.728 121.223 -0.098 0.000 2.131 304 L HA -0.255 4.085 4.340 0.001 0.000 0.210 304 L C 2.140 178.967 176.870 -0.071 0.000 1.092 304 L CA 1.490 56.285 54.840 -0.075 0.000 0.759 304 L CB -0.571 41.414 42.059 -0.124 0.000 0.903 304 L HN 0.374 nan 8.230 nan 0.000 0.435 305 D N 0.182 120.506 120.400 -0.127 0.000 2.117 305 D HA -0.224 4.417 4.640 0.001 0.000 0.198 305 D C 1.935 178.187 176.300 -0.079 0.000 0.982 305 D CA 1.275 55.198 54.000 -0.129 0.000 0.828 305 D CB 0.031 40.736 40.800 -0.158 0.000 0.967 305 D HN 0.110 nan 8.370 nan 0.000 0.464 306 N N -0.345 118.303 118.700 -0.086 0.000 2.058 306 N HA -0.142 4.599 4.740 0.001 0.000 0.191 306 N C 1.733 177.221 175.510 -0.038 0.000 1.037 306 N CA 1.677 54.685 53.050 -0.070 0.000 0.848 306 N CB -0.358 38.066 38.487 -0.105 0.000 1.021 306 N HN 0.129 nan 8.380 nan 0.000 0.422 307 V N 0.830 120.727 119.914 -0.028 0.000 2.515 307 V HA -0.145 3.975 4.120 0.001 0.000 0.250 307 V C 2.330 178.435 176.094 0.019 0.000 1.058 307 V CA 1.875 64.174 62.300 -0.001 0.000 1.064 307 V CB -0.681 31.150 31.823 0.013 0.000 0.675 307 V HN 0.470 nan 8.190 nan 0.000 0.461 308 E N 0.476 120.691 120.200 0.024 0.000 2.051 308 E HA -0.245 4.106 4.350 0.001 0.000 0.192 308 E C 2.092 178.708 176.600 0.027 0.000 0.991 308 E CA 1.468 57.896 56.400 0.048 0.000 0.799 308 E CB -0.075 29.666 29.700 0.068 0.000 0.748 308 E HN 0.582 nan 8.360 nan 0.000 0.449 309 N N 0.664 119.367 118.700 0.005 0.000 2.120 309 N HA -0.126 4.614 4.740 0.001 0.000 0.188 309 N C 1.617 177.130 175.510 0.004 0.000 1.024 309 N CA 0.861 53.912 53.050 0.001 0.000 0.852 309 N CB -0.125 38.355 38.487 -0.012 0.000 1.003 309 N HN 0.093 nan 8.380 nan 0.000 0.424 310 K N 0.719 121.119 120.400 0.001 0.000 2.209 310 K HA 0.027 4.348 4.320 0.001 0.000 0.204 310 K C 1.790 178.395 176.600 0.009 0.000 1.048 310 K CA 0.570 56.859 56.287 0.002 0.000 0.940 310 K CB -0.144 32.355 32.500 -0.002 0.000 0.729 310 K HN 0.334 nan 8.250 nan 0.000 0.451 311 M N 0.366 119.976 119.600 0.017 0.000 2.506 311 M HA -0.027 4.454 4.480 0.001 0.000 0.260 311 M C 0.233 176.545 176.300 0.020 0.000 1.104 311 M CA 0.516 55.829 55.300 0.022 0.000 1.112 311 M CB 0.166 32.786 32.600 0.034 0.000 1.401 311 M HN -0.140 nan 8.290 nan 0.000 0.473 312 K N 0.818 121.228 120.400 0.018 0.000 2.451 312 K HA 0.158 4.479 4.320 0.001 0.000 0.280 312 K C 0.952 177.559 176.600 0.011 0.000 1.020 312 K CA 0.706 57.002 56.287 0.015 0.000 1.008 312 K CB 0.276 32.784 32.500 0.014 0.000 0.917 312 K HN 0.412 nan 8.250 nan 0.000 0.478 313 G N 1.650 110.456 108.800 0.010 0.000 2.175 313 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 313 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 313 G C 0.279 175.184 174.900 0.008 0.000 0.982 313 G CA 0.461 45.566 45.100 0.008 0.000 0.641 313 G HN 0.724 nan 8.290 nan 0.000 0.527 314 T N -2.719 111.841 114.554 0.010 0.000 2.919 314 T HA 0.506 4.856 4.350 0.001 0.000 0.282 314 T C 1.981 176.687 174.700 0.011 0.000 1.020 314 T CA 0.592 62.698 62.100 0.011 0.000 0.994 314 T CB 1.195 70.072 68.868 0.013 0.000 1.180 314 T HN 1.229 nan 8.240 nan 0.000 0.566 315 C N 0.548 119.854 119.300 0.011 0.000 2.437 315 C HA 0.174 4.634 4.460 0.001 0.000 0.283 315 C C 1.930 176.926 174.990 0.010 0.000 1.424 315 C CA 0.296 59.320 59.018 0.010 0.000 1.782 315 C CB -2.027 25.718 27.740 0.010 0.000 1.833 315 C HN 0.774 nan 8.230 nan 0.000 0.532 316 V N -1.681 118.242 119.914 0.015 0.000 3.376 316 V HA 0.243 4.364 4.120 0.001 0.000 0.313 316 V C 0.676 176.781 176.094 0.018 0.000 1.393 316 V CA -0.129 62.181 62.300 0.016 0.000 1.125 316 V CB -1.102 30.736 31.823 0.025 0.000 1.037 316 V HN 0.608 nan 8.190 nan 0.000 0.440 317 E N 1.701 121.910 120.200 0.016 0.000 2.529 317 E HA 0.311 4.662 4.350 0.001 0.000 0.259 317 E C 1.400 178.009 176.600 0.016 0.000 0.966 317 E CA 1.172 57.583 56.400 0.018 0.000 0.937 317 E CB 0.127 29.836 29.700 0.014 0.000 0.923 317 E HN 0.782 nan 8.360 nan 0.000 0.468 318 G N 3.225 112.041 108.800 0.026 0.000 2.176 318 G HA2 -0.331 3.630 3.960 0.001 0.000 0.253 318 G HA3 -0.331 3.630 3.960 0.001 0.000 0.253 318 G C 0.999 175.905 174.900 0.009 0.000 0.979 318 G CA 0.556 45.668 45.100 0.020 0.000 0.641 318 G HN 0.629 nan 8.290 nan 0.000 0.530 319 T N 0.967 115.529 114.554 0.014 0.000 2.684 319 T HA -0.057 4.294 4.350 0.001 0.000 0.267 319 T C 2.453 177.153 174.700 0.000 0.000 1.036 319 T CA 1.525 63.622 62.100 -0.005 0.000 1.148 319 T CB -0.169 68.707 68.868 0.013 0.000 0.863 319 T HN 0.464 nan 8.240 nan 0.000 0.436 320 I N 1.254 121.883 120.570 0.098 0.000 2.142 320 I HA -0.124 4.047 4.170 0.001 0.000 0.240 320 I C -0.718 175.497 176.117 0.165 0.000 1.078 320 I CA 1.315 62.761 61.300 0.244 0.000 1.343 320 I CB -1.286 36.910 38.000 0.326 0.000 1.046 320 I HN 0.201 nan 8.210 nan 0.000 0.405 321 P HA -0.210 nan 4.420 nan 0.000 0.216 321 P C 1.482 178.656 177.300 -0.210 0.000 1.150 321 P CA 1.447 64.469 63.100 -0.130 0.000 0.837 321 P CB -0.092 31.587 31.700 -0.035 0.000 0.786 322 K N -0.087 120.226 120.400 -0.145 0.000 2.103 322 K HA -0.142 4.179 4.320 0.001 0.000 0.207 322 K C 1.854 178.297 176.600 -0.262 0.000 1.048 322 K CA 1.351 57.535 56.287 -0.172 0.000 0.930 322 K CB -0.544 31.880 32.500 -0.127 0.000 0.716 322 K HN 0.116 nan 8.250 nan 0.000 0.444 323 L N -0.776 120.218 121.223 -0.382 0.000 2.127 323 L HA 0.009 4.350 4.340 0.001 0.000 0.203 323 L C 1.675 178.082 176.870 -0.772 0.000 1.080 323 L CA 0.808 55.243 54.840 -0.676 0.000 0.768 323 L CB -0.048 41.362 42.059 -1.082 0.000 0.924 323 L HN 0.135 nan 8.230 nan 0.000 0.444 324 F N -1.639 118.158 119.950 -0.254 0.000 2.720 324 F HA 0.220 4.747 4.527 0.001 0.000 0.301 324 F C 1.335 176.803 175.800 -0.553 0.000 1.103 324 F CA -0.403 57.393 58.000 -0.340 0.000 1.291 324 F CB 0.201 39.045 39.000 -0.259 0.000 1.086 324 F HN -0.176 nan 8.300 nan 0.000 0.592 325 R N 1.660 121.795 120.500 -0.609 0.000 2.308 325 R HA 0.545 4.886 4.340 0.001 0.000 0.305 325 R C -0.213 175.711 176.300 -0.627 0.000 1.053 325 R CA 0.057 55.648 56.100 -0.848 0.000 0.957 325 R CB 0.739 30.470 30.300 -0.948 0.000 1.022 325 R HN 0.292 nan 8.270 nan 0.000 0.461 326 G N 2.324 110.548 108.800 -0.960 0.000 2.816 326 G HA2 0.434 4.395 3.960 0.001 0.000 0.288 326 G HA3 0.434 4.395 3.960 0.001 0.000 0.288 326 G C -1.535 173.025 174.900 -0.566 0.000 1.334 326 G CA -0.542 44.051 45.100 -0.845 0.000 0.978 326 G HN 0.447 nan 8.290 nan 0.000 0.493 327 K N -0.584 119.823 120.400 0.012 0.000 2.371 327 K HA 0.709 5.029 4.320 0.001 0.000 0.251 327 K C -0.490 176.340 176.600 0.384 0.000 0.934 327 K CA -0.438 55.963 56.287 0.190 0.000 0.798 327 K CB 1.784 34.335 32.500 0.085 0.000 1.204 327 K HN 0.461 nan 8.250 nan 0.000 0.427 328 M N 2.511 122.267 119.600 0.259 0.000 2.724 328 M HA 0.557 5.038 4.480 0.001 0.000 0.310 328 M C -1.010 175.273 176.300 -0.028 0.000 1.217 328 M CA -1.380 53.946 55.300 0.043 0.000 0.894 328 M CB 2.194 34.720 32.600 -0.123 0.000 1.719 328 M HN 0.269 nan 8.290 nan 0.000 0.479 329 V N -0.391 119.460 119.914 -0.105 0.000 2.531 329 V HA 0.573 4.694 4.120 0.001 0.000 0.301 329 V C -0.610 175.303 176.094 -0.302 0.000 1.034 329 V CA -0.662 61.503 62.300 -0.225 0.000 0.865 329 V CB 1.373 33.023 31.823 -0.288 0.000 0.995 329 V HN 0.868 nan 8.190 nan 0.000 0.424 330 S N 3.480 118.972 115.700 -0.347 0.000 2.433 330 S HA 0.719 5.189 4.470 0.001 0.000 0.310 330 S C -1.192 173.181 174.600 -0.380 0.000 1.097 330 S CA -0.348 57.692 58.200 -0.266 0.000 1.103 330 S CB 0.340 63.436 63.200 -0.174 0.000 0.992 330 S HN 0.562 nan 8.310 nan 0.000 0.469 331 Y N 4.559 124.796 120.300 -0.106 0.000 2.328 331 Y HA 0.563 5.114 4.550 0.001 0.000 0.337 331 Y C 0.341 176.132 175.900 -0.182 0.000 1.008 331 Y CA -0.672 57.354 58.100 -0.124 0.000 1.129 331 Y CB 0.970 39.376 38.460 -0.091 0.000 1.185 331 Y HN 0.474 nan 8.280 nan 0.000 0.476 332 I N 3.470 123.964 120.570 -0.127 0.000 2.474 332 I HA 0.404 4.575 4.170 0.001 0.000 0.294 332 I C -0.701 175.242 176.117 -0.290 0.000 1.005 332 I CA -0.793 60.321 61.300 -0.311 0.000 1.113 332 I CB 2.030 39.645 38.000 -0.641 0.000 1.289 332 I HN 0.485 nan 8.210 nan 0.000 0.436 333 Q N 4.235 123.887 119.800 -0.245 0.000 2.284 333 Q HA 0.372 4.712 4.340 0.001 0.000 0.269 333 Q C -1.667 174.281 176.000 -0.087 0.000 1.026 333 Q CA -0.605 55.105 55.803 -0.154 0.000 0.831 333 Q CB 2.961 31.648 28.738 -0.084 0.000 1.322 333 Q HN 0.679 nan 8.270 nan 0.000 0.419 334 C N 3.024 122.317 119.300 -0.011 0.000 2.514 334 C HA 0.185 4.645 4.460 0.001 0.000 0.392 334 C C 1.694 176.699 174.990 0.024 0.000 1.294 334 C CA -0.238 58.816 59.018 0.060 0.000 1.957 334 C CB 0.072 27.891 27.740 0.131 0.000 2.541 334 C HN 0.832 nan 8.230 nan 0.000 0.569 335 K N 1.347 121.760 120.400 0.023 0.000 2.103 335 K HA -0.089 4.232 4.320 0.001 0.000 0.204 335 K C 1.396 178.000 176.600 0.007 0.000 1.052 335 K CA 1.450 57.743 56.287 0.010 0.000 0.945 335 K CB 0.197 32.704 32.500 0.010 0.000 0.722 335 K HN 0.702 nan 8.250 nan 0.000 0.443 336 E N 0.050 120.256 120.200 0.009 0.000 2.431 336 E HA 0.055 4.406 4.350 0.001 0.000 0.200 336 E C -0.457 176.127 176.600 -0.026 0.000 0.995 336 E CA -0.030 56.368 56.400 -0.003 0.000 0.915 336 E CB 1.021 30.723 29.700 0.002 0.000 0.930 336 E HN -0.092 nan 8.360 nan 0.000 0.496 337 V N 1.556 121.445 119.914 -0.042 0.000 2.604 337 V HA 0.120 4.240 4.120 0.001 0.000 0.305 337 V C -0.668 175.405 176.094 -0.034 0.000 1.043 337 V CA -0.999 61.232 62.300 -0.115 0.000 0.888 337 V CB 1.842 33.470 31.823 -0.325 0.000 0.995 337 V HN -0.035 nan 8.190 nan 0.000 0.429 338 D N 3.392 123.783 120.400 -0.016 0.000 2.455 338 D HA 0.184 4.824 4.640 0.001 0.000 0.234 338 D C -0.918 175.479 176.300 0.161 0.000 1.224 338 D CA 0.443 54.476 54.000 0.055 0.000 0.999 338 D CB -0.316 40.512 40.800 0.046 0.000 1.072 338 D HN 0.569 nan 8.370 nan 0.000 0.514 339 Y N 2.607 122.913 120.300 0.009 0.000 2.399 339 Y HA 0.365 4.916 4.550 0.001 0.000 0.327 339 Y C -1.286 174.661 175.900 0.078 0.000 1.111 339 Y CA -1.245 56.894 58.100 0.065 0.000 1.047 339 Y CB 1.050 39.573 38.460 0.104 0.000 1.259 339 Y HN 0.127 nan 8.280 nan 0.000 0.434 340 R N 3.697 124.082 120.500 -0.191 0.000 2.750 340 R HA 0.701 5.041 4.340 0.001 0.000 0.281 340 R C -1.703 174.357 176.300 -0.400 0.000 0.972 340 R CA -0.667 55.257 56.100 -0.293 0.000 0.912 340 R CB 2.198 32.460 30.300 -0.064 0.000 1.187 340 R HN 0.610 nan 8.270 nan 0.000 0.464 341 S N 2.012 117.501 115.700 -0.352 0.000 2.575 341 S HA 0.381 4.852 4.470 0.001 0.000 0.278 341 S C -1.665 172.841 174.600 -0.158 0.000 1.139 341 S CA -0.862 57.206 58.200 -0.221 0.000 0.954 341 S CB 1.209 64.267 63.200 -0.236 0.000 1.054 341 S HN 0.599 nan 8.310 nan 0.000 0.483 342 D N 2.176 122.504 120.400 -0.121 0.000 2.272 342 D HA 0.603 5.244 4.640 0.001 0.000 0.247 342 D C -0.396 175.805 176.300 -0.165 0.000 0.990 342 D CA -0.574 53.295 54.000 -0.218 0.000 0.931 342 D CB 1.296 41.944 40.800 -0.253 0.000 1.195 342 D HN 0.385 nan 8.370 nan 0.000 0.477 343 R N 0.381 120.755 120.500 -0.211 0.000 2.549 343 R HA 0.253 4.594 4.340 0.001 0.000 0.291 343 R C -1.248 174.972 176.300 -0.132 0.000 1.164 343 R CA -0.427 55.597 56.100 -0.126 0.000 0.973 343 R CB 0.857 31.101 30.300 -0.094 0.000 1.210 343 R HN 0.264 nan 8.270 nan 0.000 0.422 344 R N 2.818 123.267 120.500 -0.084 0.000 2.254 344 R HA 0.402 4.743 4.340 0.001 0.000 0.318 344 R C -0.584 175.712 176.300 -0.006 0.000 1.031 344 R CA -0.474 55.595 56.100 -0.051 0.000 0.905 344 R CB 1.473 31.755 30.300 -0.030 0.000 1.050 344 R HN 0.561 nan 8.270 nan 0.000 0.456 345 E N 1.604 121.820 120.200 0.026 0.000 2.314 345 E HA 0.192 4.543 4.350 0.001 0.000 0.272 345 E C -1.188 175.495 176.600 0.139 0.000 0.884 345 E CA -0.857 55.584 56.400 0.069 0.000 0.753 345 E CB 2.162 31.899 29.700 0.061 0.000 1.213 345 E HN 0.395 nan 8.360 nan 0.000 0.432 346 D N 1.330 121.807 120.400 0.129 0.000 2.358 346 D HA 0.263 4.903 4.640 0.001 0.000 0.244 346 D C -0.591 175.866 176.300 0.261 0.000 1.163 346 D CA 0.310 54.383 54.000 0.122 0.000 0.945 346 D CB 0.716 41.571 40.800 0.091 0.000 1.152 346 D HN 0.382 nan 8.370 nan 0.000 0.451 347 Y N -2.277 118.123 120.300 0.167 0.000 2.581 347 Y HA 0.385 4.936 4.550 0.001 0.000 0.337 347 Y C -1.115 174.935 175.900 0.249 0.000 1.108 347 Y CA -0.970 57.268 58.100 0.229 0.000 1.033 347 Y CB 0.551 39.116 38.460 0.175 0.000 1.318 347 Y HN 0.210 nan 8.280 nan 0.000 0.459 348 Y N 0.730 121.129 120.300 0.164 0.000 2.453 348 Y HA 0.272 4.822 4.550 0.001 0.000 0.247 348 Y C -0.477 175.527 175.900 0.174 0.000 1.124 348 Y CA -0.091 58.059 58.100 0.083 0.000 1.243 348 Y CB 0.818 39.296 38.460 0.030 0.000 1.213 348 Y HN 0.806 nan 8.280 nan 0.000 0.523 349 D N -1.107 119.561 120.400 0.448 0.000 2.671 349 D HA 0.303 4.944 4.640 0.001 0.000 0.273 349 D C -1.147 175.280 176.300 0.211 0.000 1.264 349 D CA -0.480 53.708 54.000 0.312 0.000 0.788 349 D CB 0.887 41.819 40.800 0.220 0.000 1.324 349 D HN -0.054 nan 8.370 nan 0.000 0.424 350 I N 0.738 121.325 120.570 0.029 0.000 2.418 350 I HA 0.197 4.368 4.170 0.001 0.000 0.287 350 I C -0.392 175.646 176.117 -0.131 0.000 1.008 350 I CA -0.975 60.231 61.300 -0.156 0.000 1.104 350 I CB 1.841 39.587 38.000 -0.423 0.000 1.264 350 I HN 0.195 nan 8.210 nan 0.000 0.438 351 Q N 7.391 127.171 119.800 -0.033 0.000 2.294 351 Q HA 0.493 4.833 4.340 0.001 0.000 0.257 351 Q C -0.918 175.056 176.000 -0.043 0.000 0.955 351 Q CA -0.249 55.542 55.803 -0.019 0.000 0.936 351 Q CB 1.715 30.490 28.738 0.062 0.000 1.188 351 Q HN 0.604 nan 8.270 nan 0.000 0.420 352 L N 1.464 122.594 121.223 -0.156 0.000 2.295 352 L HA 0.315 4.656 4.340 0.001 0.000 0.285 352 L C 0.485 177.248 176.870 -0.178 0.000 1.035 352 L CA -0.745 53.974 54.840 -0.201 0.000 0.806 352 L CB 1.776 43.651 42.059 -0.307 0.000 1.214 352 L HN 0.571 nan 8.230 nan 0.000 0.426 353 S N 2.360 118.002 115.700 -0.096 0.000 2.531 353 S HA 0.246 4.717 4.470 0.001 0.000 0.279 353 S C 1.094 175.620 174.600 -0.123 0.000 1.305 353 S CA -0.520 57.630 58.200 -0.084 0.000 1.058 353 S CB 0.403 63.587 63.200 -0.027 0.000 0.899 353 S HN 0.409 nan 8.310 nan 0.000 0.493 354 I N 2.821 123.285 120.570 -0.177 0.000 3.039 354 I HA 0.203 4.374 4.170 0.001 0.000 0.270 354 I C 0.970 177.087 176.117 -0.001 0.000 1.150 354 I CA 0.378 61.555 61.300 -0.205 0.000 1.448 354 I CB -0.945 36.834 38.000 -0.369 0.000 1.197 354 I HN 0.457 nan 8.210 nan 0.000 0.450 355 K N 2.024 122.417 120.400 -0.011 0.000 2.453 355 K HA 0.211 4.531 4.320 0.001 0.000 0.280 355 K C 1.062 177.695 176.600 0.055 0.000 1.045 355 K CA 1.054 57.357 56.287 0.027 0.000 1.059 355 K CB -0.394 32.118 32.500 0.019 0.000 0.901 355 K HN 0.479 nan 8.250 nan 0.000 0.475 356 G N 3.170 112.012 108.800 0.069 0.000 2.184 356 G HA2 -0.243 3.718 3.960 0.001 0.000 0.264 356 G HA3 -0.243 3.718 3.960 0.001 0.000 0.264 356 G C -0.381 174.575 174.900 0.094 0.000 0.975 356 G CA 0.302 45.444 45.100 0.070 0.000 0.642 356 G HN 0.483 nan 8.290 nan 0.000 0.536 357 K N 0.345 120.831 120.400 0.143 0.000 2.235 357 K HA 0.473 4.793 4.320 0.001 0.000 0.266 357 K C 1.047 177.764 176.600 0.196 0.000 0.980 357 K CA -0.677 55.725 56.287 0.192 0.000 0.849 357 K CB 1.662 34.339 32.500 0.296 0.000 1.098 357 K HN 0.237 nan 8.250 nan 0.000 0.445 358 K N 1.125 121.567 120.400 0.069 0.000 2.167 358 K HA -0.034 4.286 4.320 0.001 0.000 0.203 358 K C 0.720 177.153 176.600 -0.279 0.000 1.052 358 K CA 0.903 57.166 56.287 -0.040 0.000 0.956 358 K CB 0.201 32.679 32.500 -0.037 0.000 0.735 358 K HN 0.764 nan 8.250 nan 0.000 0.451 359 N N -1.503 116.991 118.700 -0.343 0.000 3.039 359 N HA 0.118 4.859 4.740 0.001 0.000 0.257 359 N C 0.319 175.513 175.510 -0.528 0.000 1.497 359 N CA -0.658 51.960 53.050 -0.719 0.000 0.861 359 N CB 0.830 39.155 38.487 -0.270 0.000 1.479 359 N HN -0.240 nan 8.380 nan 0.000 0.547 360 I N -0.221 120.054 120.570 -0.493 0.000 2.423 360 I HA -0.198 3.973 4.170 0.001 0.000 0.254 360 I C 1.291 177.380 176.117 -0.046 0.000 1.151 360 I CA 1.442 62.704 61.300 -0.062 0.000 1.421 360 I CB -0.148 37.768 38.000 -0.140 0.000 1.079 360 I HN 0.450 nan 8.210 nan 0.000 0.431 361 F N 0.710 120.709 119.950 0.080 0.000 2.128 361 F HA -0.150 4.377 4.527 0.001 0.000 0.295 361 F C 2.456 178.355 175.800 0.165 0.000 1.100 361 F CA 1.259 59.340 58.000 0.135 0.000 1.260 361 F CB -0.665 38.398 39.000 0.105 0.000 1.009 361 F HN 0.029 nan 8.300 nan 0.000 0.476 362 E N -0.512 119.863 120.200 0.292 0.000 2.153 362 E HA -0.189 4.162 4.350 0.001 0.000 0.194 362 E C 2.305 179.020 176.600 0.193 0.000 0.988 362 E CA 1.292 57.823 56.400 0.218 0.000 0.811 362 E CB -0.385 29.409 29.700 0.157 0.000 0.746 362 E HN 0.247 nan 8.360 nan 0.000 0.466 363 S N 0.095 115.915 115.700 0.200 0.000 2.356 363 S HA -0.126 4.345 4.470 0.001 0.000 0.223 363 S C 1.680 176.282 174.600 0.003 0.000 1.032 363 S CA 0.922 59.204 58.200 0.137 0.000 1.005 363 S CB -0.191 63.144 63.200 0.224 0.000 0.867 363 S HN 0.181 nan 8.310 nan 0.000 0.449 364 F N 1.145 120.979 119.950 -0.193 0.000 2.186 364 F HA -0.016 4.512 4.527 0.001 0.000 0.299 364 F C 2.335 177.988 175.800 -0.246 0.000 1.090 364 F CA 0.810 58.518 58.000 -0.487 0.000 1.307 364 F CB -0.539 37.610 39.000 -1.417 0.000 1.019 364 F HN 0.038 nan 8.300 nan 0.000 0.489 365 V N 0.012 120.041 119.914 0.193 0.000 2.392 365 V HA -0.345 3.776 4.120 0.001 0.000 0.249 365 V C 1.968 178.205 176.094 0.238 0.000 1.059 365 V CA 2.365 64.894 62.300 0.382 0.000 1.051 365 V CB -0.576 31.455 31.823 0.347 0.000 0.658 365 V HN 0.308 nan 8.190 nan 0.000 0.455 366 D N -1.533 118.962 120.400 0.159 0.000 2.149 366 D HA -0.217 4.424 4.640 0.001 0.000 0.201 366 D C 2.005 178.346 176.300 0.069 0.000 0.972 366 D CA 1.006 55.065 54.000 0.098 0.000 0.835 366 D CB -0.184 40.658 40.800 0.070 0.000 0.966 366 D HN 0.528 nan 8.370 nan 0.000 0.476 367 Y N 0.265 120.543 120.300 -0.037 0.000 2.224 367 Y HA -0.132 4.419 4.550 0.001 0.000 0.289 367 Y C 1.986 177.882 175.900 -0.005 0.000 1.146 367 Y CA 1.672 59.730 58.100 -0.070 0.000 1.182 367 Y CB 0.023 38.385 38.460 -0.164 0.000 0.983 367 Y HN 0.057 nan 8.280 nan 0.000 0.524 368 V N -1.676 118.407 119.914 0.281 0.000 3.649 368 V HA 0.434 4.555 4.120 0.001 0.000 0.275 368 V C 0.940 177.118 176.094 0.141 0.000 1.281 368 V CA 0.037 62.486 62.300 0.248 0.000 1.143 368 V CB -1.524 30.552 31.823 0.422 0.000 0.892 368 V HN 0.316 nan 8.190 nan 0.000 0.441 369 A N 0.873 123.752 122.820 0.098 0.000 2.477 369 A HA 0.521 4.841 4.320 0.001 0.000 0.246 369 A C 0.262 177.853 177.584 0.013 0.000 1.078 369 A CA 0.025 52.098 52.037 0.061 0.000 0.770 369 A CB 0.233 19.263 19.000 0.050 0.000 1.011 369 A HN 0.396 nan 8.150 nan 0.000 0.494 370 V N 3.174 123.095 119.914 0.013 0.000 2.715 370 V HA 0.140 4.261 4.120 0.001 0.000 0.299 370 V C 0.590 176.672 176.094 -0.020 0.000 1.054 370 V CA 0.260 62.554 62.300 -0.010 0.000 1.077 370 V CB 0.690 32.507 31.823 -0.010 0.000 0.972 370 V HN 0.977 nan 8.190 nan 0.000 0.484 371 E N 2.340 122.518 120.200 -0.036 0.000 2.299 371 E HA 0.443 4.794 4.350 0.001 0.000 0.265 371 E C -1.157 175.424 176.600 -0.032 0.000 0.911 371 E CA -0.974 55.405 56.400 -0.036 0.000 0.789 371 E CB 1.744 31.413 29.700 -0.051 0.000 1.246 371 E HN 0.518 nan 8.360 nan 0.000 0.427 372 Q N 1.576 121.364 119.800 -0.021 0.000 2.278 372 Q HA 0.318 4.659 4.340 0.001 0.000 0.257 372 Q C -0.476 175.519 176.000 -0.007 0.000 0.928 372 Q CA -0.212 55.584 55.803 -0.013 0.000 0.932 372 Q CB 1.096 29.832 28.738 -0.004 0.000 1.221 372 Q HN 0.450 nan 8.270 nan 0.000 0.434 373 L N 3.584 124.807 121.223 -0.000 0.000 2.389 373 L HA 0.213 4.554 4.340 0.001 0.000 0.265 373 L C 0.135 177.028 176.870 0.038 0.000 1.167 373 L CA -0.220 54.634 54.840 0.023 0.000 1.045 373 L CB 0.124 42.210 42.059 0.045 0.000 1.351 373 L HN 0.334 nan 8.230 nan 0.000 0.419 374 D N 0.996 121.411 120.400 0.026 0.000 2.437 374 D HA 0.274 4.915 4.640 0.001 0.000 0.259 374 D C 1.145 177.460 176.300 0.026 0.000 1.118 374 D CA 0.400 54.415 54.000 0.025 0.000 1.017 374 D CB 1.647 42.456 40.800 0.016 0.000 1.120 374 D HN 0.413 nan 8.370 nan 0.000 0.541 375 G N 1.058 109.872 108.800 0.022 0.000 3.760 375 G HA2 -0.427 3.534 3.960 0.001 0.000 0.272 375 G HA3 -0.427 3.534 3.960 0.001 0.000 0.272 375 G C 1.118 176.030 174.900 0.020 0.000 0.944 375 G CA 1.609 46.721 45.100 0.020 0.000 0.841 375 G HN 0.580 nan 8.290 nan 0.000 1.355 376 D N 1.015 121.425 120.400 0.016 0.000 2.350 376 D HA -0.007 4.633 4.640 0.001 0.000 0.216 376 D C 1.214 177.525 176.300 0.017 0.000 0.968 376 D CA 0.589 54.597 54.000 0.014 0.000 0.894 376 D CB -0.156 40.650 40.800 0.010 0.000 0.909 376 D HN 0.387 nan 8.370 nan 0.000 0.520 377 N N 0.445 119.159 118.700 0.023 0.000 2.497 377 N HA 0.057 4.798 4.740 0.001 0.000 0.284 377 N C -0.599 174.943 175.510 0.053 0.000 1.459 377 N CA -0.199 52.870 53.050 0.031 0.000 0.899 377 N CB 0.913 39.413 38.487 0.022 0.000 1.316 377 N HN 0.097 nan 8.380 nan 0.000 0.500 378 K N 0.608 121.041 120.400 0.055 0.000 2.355 378 K HA 0.021 4.342 4.320 0.001 0.000 0.270 378 K C -0.074 176.601 176.600 0.126 0.000 1.003 378 K CA -0.084 56.252 56.287 0.082 0.000 0.957 378 K CB 1.036 33.571 32.500 0.058 0.000 0.939 378 K HN 0.210 nan 8.250 nan 0.000 0.482 379 Y N 1.772 122.083 120.300 0.019 0.000 2.359 379 Y HA -0.054 4.497 4.550 0.001 0.000 0.330 379 Y C 0.178 176.110 175.900 0.052 0.000 1.143 379 Y CA -0.468 57.649 58.100 0.028 0.000 1.318 379 Y CB 0.754 39.227 38.460 0.021 0.000 1.234 379 Y HN 0.543 nan 8.280 nan 0.000 0.522 380 D N 5.322 125.423 120.400 -0.499 0.000 2.393 380 D HA 0.205 4.846 4.640 0.001 0.000 0.232 380 D C 0.389 176.192 176.300 -0.829 0.000 1.192 380 D CA 0.332 54.053 54.000 -0.465 0.000 0.882 380 D CB 1.222 41.891 40.800 -0.217 0.000 1.038 380 D HN 0.759 nan 8.370 nan 0.000 0.499 381 A N 2.984 125.498 122.820 -0.510 0.000 1.930 381 A HA 0.442 4.762 4.320 0.001 0.000 0.215 381 A C 1.518 179.076 177.584 -0.043 0.000 1.176 381 A CA 1.421 53.353 52.037 -0.176 0.000 0.632 381 A CB -0.207 18.897 19.000 0.174 0.000 0.819 381 A HN 0.827 nan 8.150 nan 0.000 0.445 382 G N -1.233 107.510 108.800 -0.094 0.000 1.920 382 G HA2 -0.177 3.784 3.960 0.001 0.000 0.210 382 G HA3 -0.177 3.784 3.960 0.001 0.000 0.210 382 G C 0.595 175.414 174.900 -0.135 0.000 1.302 382 G CA 0.275 45.310 45.100 -0.107 0.000 1.333 382 G HN 0.210 nan 8.290 nan 0.000 0.452 383 E N 0.482 120.540 120.200 -0.237 0.000 2.358 383 E HA 0.051 4.402 4.350 0.001 0.000 0.195 383 E C 1.712 178.147 176.600 -0.275 0.000 1.010 383 E CA 0.516 56.751 56.400 -0.274 0.000 0.856 383 E CB -0.050 29.424 29.700 -0.375 0.000 0.795 383 E HN 0.551 nan 8.360 nan 0.000 0.504 384 H N -0.526 118.496 119.070 -0.081 0.000 2.551 384 H HA 0.150 4.707 4.556 0.001 0.000 0.266 384 H C 1.262 176.565 175.328 -0.042 0.000 0.964 384 H CA 0.784 56.803 56.048 -0.049 0.000 1.180 384 H CB 0.297 30.043 29.762 -0.026 0.000 1.408 384 H HN 0.205 nan 8.280 nan 0.000 0.563 385 G N 1.099 109.913 108.800 0.024 0.000 2.645 385 G HA2 -0.290 3.671 3.960 0.001 0.000 0.246 385 G HA3 -0.290 3.671 3.960 0.001 0.000 0.246 385 G C -0.196 174.694 174.900 -0.016 0.000 1.322 385 G CA -0.264 44.831 45.100 -0.007 0.000 0.898 385 G HN 0.272 nan 8.290 nan 0.000 0.573 386 L N 0.631 121.845 121.223 -0.015 0.000 2.500 386 L HA 0.428 4.769 4.340 0.001 0.000 0.272 386 L C 0.634 177.518 176.870 0.023 0.000 1.149 386 L CA 0.133 54.966 54.840 -0.012 0.000 0.897 386 L CB 0.893 42.951 42.059 -0.001 0.000 1.178 386 L HN 0.663 nan 8.230 nan 0.000 0.473 387 Q N 2.382 122.209 119.800 0.046 0.000 2.458 387 Q HA 0.384 4.725 4.340 0.001 0.000 0.282 387 Q C -1.052 175.017 176.000 0.115 0.000 1.106 387 Q CA -0.631 55.222 55.803 0.083 0.000 0.814 387 Q CB 2.056 30.859 28.738 0.109 0.000 1.425 387 Q HN 0.434 nan 8.270 nan 0.000 0.437 388 E N 0.425 120.678 120.200 0.088 0.000 2.227 388 E HA 0.675 5.025 4.350 0.001 0.000 0.282 388 E C -1.141 175.510 176.600 0.084 0.000 1.015 388 E CA -0.509 55.938 56.400 0.077 0.000 0.823 388 E CB 1.447 31.174 29.700 0.044 0.000 1.081 388 E HN 0.552 nan 8.360 nan 0.000 0.396 389 A N 3.265 126.128 122.820 0.071 0.000 2.583 389 A HA 0.504 4.825 4.320 0.001 0.000 0.289 389 A C -1.141 176.422 177.584 -0.034 0.000 1.151 389 A CA -0.822 51.225 52.037 0.017 0.000 0.695 389 A CB 1.449 20.447 19.000 -0.004 0.000 1.290 389 A HN 0.590 nan 8.150 nan 0.000 0.419 390 E N 0.525 120.682 120.200 -0.072 0.000 2.183 390 E HA 0.474 4.825 4.350 0.001 0.000 0.271 390 E C -1.062 175.474 176.600 -0.105 0.000 0.919 390 E CA -0.676 55.683 56.400 -0.069 0.000 0.781 390 E CB 2.258 31.928 29.700 -0.049 0.000 1.140 390 E HN 0.455 nan 8.360 nan 0.000 0.402 391 K N 1.636 121.982 120.400 -0.090 0.000 2.376 391 K HA 0.574 4.894 4.320 0.001 0.000 0.257 391 K C -1.016 175.552 176.600 -0.055 0.000 0.939 391 K CA -0.551 55.677 56.287 -0.098 0.000 0.809 391 K CB 1.547 33.975 32.500 -0.119 0.000 1.121 391 K HN 0.657 nan 8.250 nan 0.000 0.425 392 G N 1.963 110.759 108.800 -0.006 0.000 2.591 392 G HA2 0.549 4.510 3.960 0.001 0.000 0.306 392 G HA3 0.549 4.510 3.960 0.001 0.000 0.306 392 G C -1.501 173.442 174.900 0.072 0.000 1.334 392 G CA -0.479 44.638 45.100 0.028 0.000 0.981 392 G HN 0.387 nan 8.290 nan 0.000 0.491 393 V N 2.087 122.016 119.914 0.024 0.000 2.555 393 V HA 0.658 4.779 4.120 0.001 0.000 0.302 393 V C -0.364 175.760 176.094 0.050 0.000 1.038 393 V CA -0.909 61.388 62.300 -0.005 0.000 0.887 393 V CB 1.856 33.602 31.823 -0.129 0.000 0.991 393 V HN 0.642 nan 8.190 nan 0.000 0.434 394 K N 2.207 122.624 120.400 0.029 0.000 2.444 394 K HA 0.642 4.963 4.320 0.001 0.000 0.252 394 K C -1.506 175.034 176.600 -0.099 0.000 0.993 394 K CA -0.600 55.742 56.287 0.092 0.000 0.847 394 K CB 2.673 35.323 32.500 0.250 0.000 1.340 394 K HN 0.435 nan 8.250 nan 0.000 0.446 395 F N 1.372 121.444 119.950 0.204 0.000 2.422 395 F HA 0.320 4.847 4.527 0.001 0.000 0.333 395 F C 1.649 177.552 175.800 0.171 0.000 1.095 395 F CA -0.529 57.579 58.000 0.179 0.000 1.038 395 F CB 0.915 40.015 39.000 0.167 0.000 1.156 395 F HN 0.273 nan 8.300 nan 0.000 0.483 396 L N 0.583 122.002 121.223 0.327 0.000 2.286 396 L HA 0.161 4.501 4.340 0.001 0.000 0.203 396 L C 0.597 177.598 176.870 0.218 0.000 1.068 396 L CA 0.543 55.515 54.840 0.220 0.000 0.811 396 L CB 0.081 42.230 42.059 0.149 0.000 0.989 396 L HN 0.747 nan 8.230 nan 0.000 0.467 397 T N -2.000 112.716 114.554 0.271 0.000 2.900 397 T HA 0.634 4.985 4.350 0.001 0.000 0.303 397 T C -0.936 173.924 174.700 0.265 0.000 1.142 397 T CA -0.598 61.620 62.100 0.198 0.000 1.007 397 T CB 2.234 71.154 68.868 0.088 0.000 1.156 397 T HN -0.104 nan 8.240 nan 0.000 0.490 398 L N 2.835 124.164 121.223 0.176 0.000 2.362 398 L HA 0.604 4.945 4.340 0.001 0.000 0.275 398 L C -2.098 174.851 176.870 0.131 0.000 0.998 398 L CA -2.256 52.678 54.840 0.156 0.000 0.820 398 L CB 2.516 44.611 42.059 0.060 0.000 1.270 398 L HN 0.580 nan 8.230 nan 0.000 0.415 399 P HA 0.238 nan 4.420 nan 0.000 0.274 399 P C -2.469 174.888 177.300 0.094 0.000 1.256 399 P CA -1.420 61.675 63.100 -0.007 0.000 0.795 399 P CB 0.620 32.245 31.700 -0.125 0.000 1.038 400 P HA -0.072 nan 4.420 nan 0.000 0.216 400 P C 0.026 177.333 177.300 0.012 0.000 1.153 400 P CA 1.251 64.314 63.100 -0.061 0.000 0.848 400 P CB 0.092 31.691 31.700 -0.169 0.000 0.787 401 V N 0.910 120.787 119.914 -0.062 0.000 2.378 401 V HA 0.246 4.366 4.120 0.001 0.000 0.288 401 V C -0.143 176.035 176.094 0.139 0.000 1.016 401 V CA -0.633 61.684 62.300 0.029 0.000 0.840 401 V CB 1.786 33.517 31.823 -0.153 0.000 0.994 401 V HN -0.017 nan 8.190 nan 0.000 0.431 402 L N 5.537 126.911 121.223 0.252 0.000 2.265 402 L HA 0.540 4.881 4.340 0.001 0.000 0.289 402 L C -0.332 176.746 176.870 0.347 0.000 1.033 402 L CA -0.337 54.613 54.840 0.183 0.000 0.814 402 L CB 0.763 42.771 42.059 -0.085 0.000 1.203 402 L HN 0.696 nan 8.230 nan 0.000 0.423 403 H N 5.790 124.965 119.070 0.175 0.000 2.517 403 H HA 0.409 4.966 4.556 0.001 0.000 0.317 403 H C -0.725 174.631 175.328 0.047 0.000 1.080 403 H CA -0.815 55.300 56.048 0.112 0.000 1.301 403 H CB 1.556 31.365 29.762 0.078 0.000 1.425 403 H HN 0.419 nan 8.280 nan 0.000 0.471 404 L N 3.638 124.927 121.223 0.110 0.000 2.325 404 L HA 0.266 4.607 4.340 0.001 0.000 0.281 404 L C -0.206 176.597 176.870 -0.111 0.000 1.004 404 L CA -0.476 54.359 54.840 -0.008 0.000 0.823 404 L CB 1.935 44.008 42.059 0.024 0.000 1.236 404 L HN 0.528 nan 8.230 nan 0.000 0.415 405 Q N 4.492 124.205 119.800 -0.144 0.000 2.368 405 Q HA 0.428 4.769 4.340 0.001 0.000 0.256 405 Q C -1.138 174.734 176.000 -0.214 0.000 0.980 405 Q CA -0.645 55.016 55.803 -0.237 0.000 0.887 405 Q CB 1.205 29.842 28.738 -0.169 0.000 1.221 405 Q HN 0.622 nan 8.270 nan 0.000 0.458 406 L N 4.750 125.828 121.223 -0.241 0.000 2.385 406 L HA 0.174 4.515 4.340 0.001 0.000 0.281 406 L C 0.499 177.201 176.870 -0.279 0.000 1.106 406 L CA -0.396 54.277 54.840 -0.279 0.000 0.856 406 L CB 0.517 42.410 42.059 -0.277 0.000 1.186 406 L HN 0.635 nan 8.230 nan 0.000 0.453 407 M N 4.276 123.687 119.600 -0.316 0.000 3.698 407 M HA 0.000 4.481 4.480 0.001 0.000 0.183 407 M C 0.787 176.755 176.300 -0.553 0.000 1.633 407 M CA 0.767 55.844 55.300 -0.372 0.000 1.740 407 M CB -1.198 31.329 32.600 -0.122 0.000 1.191 407 M HN 0.439 nan 8.290 nan 0.000 0.535 408 R N 1.189 121.198 120.500 -0.818 0.000 3.907 408 R HA 0.227 4.568 4.340 0.001 0.000 0.241 408 R C -0.820 175.151 176.300 -0.549 0.000 1.784 408 R CA 0.213 55.955 56.100 -0.597 0.000 1.509 408 R CB -0.527 29.508 30.300 -0.443 0.000 1.275 408 R HN 0.281 nan 8.270 nan 0.000 0.642 409 F N -0.357 119.557 119.950 -0.061 0.000 2.643 409 F HA 0.585 5.112 4.527 0.001 0.000 0.314 409 F C -0.375 175.413 175.800 -0.019 0.000 1.096 409 F CA -1.831 56.137 58.000 -0.054 0.000 0.953 409 F CB 1.259 40.226 39.000 -0.055 0.000 1.345 409 F HN -0.174 nan 8.300 nan 0.000 0.468 410 M N 1.488 121.225 119.600 0.228 0.000 2.365 410 M HA 0.487 4.968 4.480 0.001 0.000 0.288 410 M C -2.377 173.994 176.300 0.119 0.000 1.152 410 M CA -0.693 54.693 55.300 0.143 0.000 0.948 410 M CB 1.911 34.558 32.600 0.079 0.000 1.729 410 M HN 0.636 nan 8.290 nan 0.000 0.487 411 Y N 1.879 122.185 120.300 0.010 0.000 2.350 411 Y HA 0.597 5.147 4.550 0.001 0.000 0.340 411 Y C -1.118 174.778 175.900 -0.007 0.000 1.006 411 Y CA -0.044 58.046 58.100 -0.017 0.000 1.166 411 Y CB 0.935 39.373 38.460 -0.037 0.000 1.168 411 Y HN 0.902 nan 8.280 nan 0.000 0.502 412 D N 8.569 128.572 120.400 -0.662 0.000 2.412 412 D HA 0.325 4.966 4.640 0.001 0.000 0.224 412 D C -1.977 173.881 176.300 -0.736 0.000 1.093 412 D CA -2.414 51.282 54.000 -0.507 0.000 0.850 412 D CB 1.778 42.422 40.800 -0.260 0.000 1.046 412 D HN 0.356 nan 8.370 nan 0.000 0.507 413 P HA -0.168 nan 4.420 nan 0.000 0.219 413 P C 0.339 177.558 177.300 -0.135 0.000 1.144 413 P CA 0.977 63.945 63.100 -0.220 0.000 0.806 413 P CB 0.186 31.879 31.700 -0.012 0.000 0.771 414 Q N -1.523 118.190 119.800 -0.144 0.000 2.412 414 Q HA 0.151 4.492 4.340 0.001 0.000 0.298 414 Q C 0.503 176.454 176.000 -0.081 0.000 0.938 414 Q CA 0.309 56.064 55.803 -0.080 0.000 0.968 414 Q CB -0.282 28.422 28.738 -0.057 0.000 1.187 414 Q HN 0.016 nan 8.270 nan 0.000 0.421 415 T N -2.257 112.235 114.554 -0.103 0.000 4.382 415 T HA -0.034 4.316 4.350 0.001 0.000 0.300 415 T C -0.340 174.328 174.700 -0.053 0.000 0.936 415 T CA 0.393 62.454 62.100 -0.065 0.000 0.660 415 T CB 0.010 68.838 68.868 -0.066 0.000 1.055 415 T HN 0.381 nan 8.240 nan 0.000 0.765 416 D N 1.085 121.428 120.400 -0.095 0.000 3.059 416 D HA -0.113 4.527 4.640 0.001 0.000 0.213 416 D C 0.206 176.570 176.300 0.106 0.000 1.144 416 D CA 1.396 55.456 54.000 0.101 0.000 0.975 416 D CB -0.511 40.372 40.800 0.138 0.000 1.125 416 D HN 0.673 nan 8.370 nan 0.000 0.412 417 Q N 0.113 119.842 119.800 -0.117 0.000 2.214 417 Q HA 0.290 4.630 4.340 0.001 0.000 0.251 417 Q C 0.472 176.409 176.000 -0.105 0.000 0.936 417 Q CA -0.666 55.090 55.803 -0.079 0.000 0.894 417 Q CB 1.471 30.155 28.738 -0.090 0.000 1.252 417 Q HN 0.255 nan 8.270 nan 0.000 0.448 418 N N 2.490 121.167 118.700 -0.037 0.000 2.422 418 N HA 0.197 4.938 4.740 0.001 0.000 0.264 418 N C -1.113 174.369 175.510 -0.046 0.000 1.063 418 N CA -0.139 52.906 53.050 -0.008 0.000 0.959 418 N CB 0.561 39.027 38.487 -0.035 0.000 1.087 418 N HN 0.477 nan 8.380 nan 0.000 0.483 419 I N 2.924 123.482 120.570 -0.019 0.000 2.312 419 I HA 0.135 4.306 4.170 0.001 0.000 0.290 419 I C 0.677 176.808 176.117 0.024 0.000 1.008 419 I CA -0.774 60.518 61.300 -0.013 0.000 1.226 419 I CB 1.311 39.300 38.000 -0.018 0.000 1.371 419 I HN 0.471 nan 8.210 nan 0.000 0.468 420 K N 7.093 127.499 120.400 0.010 0.000 2.436 420 K HA 0.264 4.585 4.320 0.001 0.000 0.275 420 K C -0.550 176.039 176.600 -0.020 0.000 0.999 420 K CA -0.115 56.167 56.287 -0.008 0.000 0.980 420 K CB 0.636 33.113 32.500 -0.038 0.000 0.919 420 K HN 0.549 nan 8.250 nan 0.000 0.484 421 I N 4.896 125.432 120.570 -0.056 0.000 2.301 421 I HA 0.042 4.213 4.170 0.001 0.000 0.292 421 I C 0.486 176.559 176.117 -0.074 0.000 1.046 421 I CA -0.379 60.893 61.300 -0.047 0.000 1.282 421 I CB 0.936 38.901 38.000 -0.059 0.000 1.409 421 I HN 0.637 nan 8.210 nan 0.000 0.484 422 N N 4.169 122.824 118.700 -0.075 0.000 2.235 422 N HA 0.071 4.812 4.740 0.001 0.000 0.209 422 N C -0.259 175.189 175.510 -0.103 0.000 1.122 422 N CA -0.085 52.861 53.050 -0.172 0.000 0.845 422 N CB 0.163 38.374 38.487 -0.460 0.000 1.004 422 N HN 0.545 nan 8.380 nan 0.000 0.499 423 D N 1.143 121.551 120.400 0.014 0.000 2.390 423 D HA -0.060 4.581 4.640 0.001 0.000 0.236 423 D C 0.887 177.254 176.300 0.112 0.000 1.189 423 D CA 0.315 54.366 54.000 0.084 0.000 0.887 423 D CB 1.083 41.934 40.800 0.085 0.000 1.198 423 D HN 0.025 nan 8.370 nan 0.000 0.444 424 R N 0.963 121.534 120.500 0.119 0.000 2.489 424 R HA 0.244 4.585 4.340 0.001 0.000 0.287 424 R C -1.159 175.247 176.300 0.175 0.000 1.053 424 R CA -0.030 56.145 56.100 0.125 0.000 1.036 424 R CB 0.140 30.475 30.300 0.058 0.000 0.966 424 R HN 0.426 nan 8.270 nan 0.000 0.432 425 F N 3.543 123.490 119.950 -0.005 0.000 2.787 425 F HA 0.267 4.794 4.527 0.001 0.000 0.340 425 F C -1.200 174.483 175.800 -0.195 0.000 1.232 425 F CA -0.619 57.356 58.000 -0.041 0.000 1.051 425 F CB 1.527 40.550 39.000 0.038 0.000 1.330 425 F HN 0.571 nan 8.300 nan 0.000 0.522 426 E N 5.849 125.491 120.200 -0.931 0.000 2.301 426 E HA 0.446 4.797 4.350 0.001 0.000 0.275 426 E C -1.293 174.838 176.600 -0.783 0.000 1.030 426 E CA -0.562 55.059 56.400 -1.298 0.000 0.852 426 E CB 1.440 30.520 29.700 -1.033 0.000 1.060 426 E HN 0.433 nan 8.360 nan 0.000 0.401 427 F N 0.996 120.673 119.950 -0.454 0.000 2.578 427 F HA 0.657 5.185 4.527 0.001 0.000 0.311 427 F C -2.854 173.052 175.800 0.177 0.000 1.094 427 F CA -2.971 55.010 58.000 -0.032 0.000 0.923 427 F CB 1.012 40.140 39.000 0.213 0.000 1.230 427 F HN 0.205 nan 8.300 nan 0.000 0.450 428 P HA 0.271 nan 4.420 nan 0.000 0.283 428 P C -0.262 177.339 177.300 0.502 0.000 1.278 428 P CA -0.317 63.006 63.100 0.371 0.000 0.834 428 P CB 2.334 34.253 31.700 0.364 0.000 1.150 429 E N -0.198 120.223 120.200 0.368 0.000 2.112 429 E HA -0.091 4.260 4.350 0.001 0.000 0.190 429 E C 0.175 177.017 176.600 0.403 0.000 0.979 429 E CA 0.817 57.438 56.400 0.368 0.000 0.814 429 E CB 0.232 30.096 29.700 0.272 0.000 0.762 429 E HN 0.421 nan 8.360 nan 0.000 0.460 430 Q N 0.596 120.605 119.800 0.349 0.000 2.331 430 Q HA 0.423 4.764 4.340 0.001 0.000 0.267 430 Q C -1.447 174.739 176.000 0.311 0.000 1.006 430 Q CA -0.691 55.296 55.803 0.307 0.000 0.818 430 Q CB 2.347 31.210 28.738 0.208 0.000 1.276 430 Q HN 0.111 nan 8.270 nan 0.000 0.450 431 L N 4.861 126.232 121.223 0.247 0.000 2.388 431 L HA 0.497 4.838 4.340 0.001 0.000 0.267 431 L C -2.794 174.115 176.870 0.066 0.000 0.995 431 L CA -1.787 53.088 54.840 0.058 0.000 0.864 431 L CB 1.503 43.324 42.059 -0.397 0.000 1.216 431 L HN 0.328 nan 8.230 nan 0.000 0.430 432 P HA 0.350 nan 4.420 nan 0.000 0.286 432 P C -0.131 177.215 177.300 0.076 0.000 1.269 432 P CA -0.046 63.130 63.100 0.127 0.000 0.787 432 P CB 1.102 32.887 31.700 0.141 0.000 0.920 433 L N 1.427 122.666 121.223 0.027 0.000 3.135 433 L HA 0.186 4.527 4.340 0.001 0.000 0.279 433 L C 1.056 177.941 176.870 0.025 0.000 1.200 433 L CA 0.021 54.854 54.840 -0.012 0.000 1.016 433 L CB 0.131 42.024 42.059 -0.277 0.000 1.391 433 L HN 0.203 nan 8.230 nan 0.000 0.588 434 D N 1.191 121.590 120.400 -0.002 0.000 2.133 434 D HA -0.245 4.396 4.640 0.001 0.000 0.195 434 D C 1.911 178.146 176.300 -0.108 0.000 0.997 434 D CA 1.352 55.339 54.000 -0.022 0.000 0.840 434 D CB 0.290 41.076 40.800 -0.024 0.000 0.947 434 D HN 0.238 nan 8.370 nan 0.000 0.452 435 E N -0.369 119.661 120.200 -0.283 0.000 2.233 435 E HA -0.182 4.169 4.350 0.001 0.000 0.199 435 E C 1.186 177.409 176.600 -0.628 0.000 1.004 435 E CA 1.088 57.157 56.400 -0.552 0.000 0.819 435 E CB -0.421 28.743 29.700 -0.893 0.000 0.738 435 E HN 0.400 nan 8.360 nan 0.000 0.478 436 F N -0.532 119.459 119.950 0.068 0.000 2.695 436 F HA 0.292 4.819 4.527 0.001 0.000 0.303 436 F C 0.454 176.414 175.800 0.268 0.000 1.091 436 F CA -0.378 57.734 58.000 0.188 0.000 1.300 436 F CB 0.243 39.370 39.000 0.211 0.000 1.071 436 F HN -0.148 nan 8.300 nan 0.000 0.578 437 L N 0.619 121.988 121.223 0.243 0.000 2.334 437 L HA 0.204 4.544 4.340 0.001 0.000 0.277 437 L C 1.699 178.678 176.870 0.181 0.000 1.075 437 L CA -0.198 54.788 54.840 0.242 0.000 0.804 437 L CB 1.457 43.609 42.059 0.155 0.000 1.174 437 L HN 0.060 nan 8.230 nan 0.000 0.438 438 Q N 2.355 122.272 119.800 0.195 0.000 2.124 438 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 438 Q C 0.195 176.253 176.000 0.096 0.000 0.977 438 Q CA 1.582 57.475 55.803 0.149 0.000 0.850 438 Q CB 0.345 29.190 28.738 0.178 0.000 0.901 438 Q HN 0.483 nan 8.270 nan 0.000 0.429 439 K N 0.388 120.845 120.400 0.094 0.000 2.553 439 K HA 0.217 4.538 4.320 0.001 0.000 0.250 439 K C -1.424 175.210 176.600 0.058 0.000 0.953 439 K CA -0.357 55.967 56.287 0.062 0.000 0.800 439 K CB 1.613 34.148 32.500 0.058 0.000 1.243 439 K HN 0.150 nan 8.250 nan 0.000 0.435 440 T N -0.258 114.319 114.554 0.037 0.000 2.934 440 T HA 0.327 4.678 4.350 0.001 0.000 0.283 440 T C -0.441 174.272 174.700 0.022 0.000 1.005 440 T CA -0.684 61.434 62.100 0.030 0.000 1.041 440 T CB 1.424 70.301 68.868 0.014 0.000 1.042 440 T HN 0.505 nan 8.240 nan 0.000 0.505 441 D N 1.339 121.750 120.400 0.018 0.000 2.481 441 D HA 0.416 5.057 4.640 0.001 0.000 0.246 441 D C -1.879 174.422 176.300 0.001 0.000 1.109 441 D CA -2.579 51.427 54.000 0.010 0.000 0.845 441 D CB 1.885 42.691 40.800 0.011 0.000 1.160 441 D HN 0.139 nan 8.370 nan 0.000 0.534 442 P HA -0.141 nan 4.420 nan 0.000 0.215 442 P C 0.570 177.863 177.300 -0.011 0.000 1.157 442 P CA 1.400 64.496 63.100 -0.006 0.000 0.874 442 P CB 0.253 31.950 31.700 -0.006 0.000 0.790 443 K N -1.493 118.900 120.400 -0.011 0.000 2.525 443 K HA -0.007 4.314 4.320 0.001 0.000 0.192 443 K C 0.102 176.688 176.600 -0.023 0.000 1.029 443 K CA 0.456 56.733 56.287 -0.016 0.000 1.029 443 K CB -0.086 32.405 32.500 -0.015 0.000 0.814 443 K HN 0.071 nan 8.250 nan 0.000 0.503 444 D N 0.348 120.735 120.400 -0.021 0.000 2.934 444 D HA 0.148 4.789 4.640 0.001 0.000 0.249 444 D C -2.916 173.370 176.300 -0.024 0.000 1.293 444 D CA -1.903 52.078 54.000 -0.031 0.000 0.812 444 D CB 0.801 41.583 40.800 -0.031 0.000 1.439 444 D HN -0.195 nan 8.370 nan 0.000 0.555 445 P HA 0.293 nan 4.420 nan 0.000 0.271 445 P C -0.327 176.966 177.300 -0.012 0.000 1.218 445 P CA -0.411 62.682 63.100 -0.010 0.000 0.780 445 P CB 0.909 32.602 31.700 -0.012 0.000 0.901 446 A N 2.700 125.543 122.820 0.039 0.000 3.048 446 A HA 0.108 4.428 4.320 0.001 0.000 0.264 446 A C -0.011 177.663 177.584 0.151 0.000 1.796 446 A CA -0.089 52.024 52.037 0.127 0.000 1.445 446 A CB -1.450 17.668 19.000 0.197 0.000 1.074 446 A HN 0.375 nan 8.150 nan 0.000 0.621 447 N N 0.981 119.671 118.700 -0.017 0.000 2.426 447 N HA 0.423 5.164 4.740 0.001 0.000 0.257 447 N C -1.261 174.178 175.510 -0.118 0.000 1.002 447 N CA 0.208 53.265 53.050 0.012 0.000 0.942 447 N CB 0.714 39.192 38.487 -0.014 0.000 1.112 447 N HN 0.434 nan 8.380 nan 0.000 0.499 448 Y N 1.105 121.414 120.300 0.016 0.000 2.487 448 Y HA 0.545 5.095 4.550 0.001 0.000 0.337 448 Y C 0.493 176.544 175.900 0.253 0.000 1.076 448 Y CA -0.692 57.467 58.100 0.098 0.000 1.115 448 Y CB 1.603 40.081 38.460 0.030 0.000 1.235 448 Y HN 0.275 nan 8.280 nan 0.000 0.468 449 I N 3.366 124.183 120.570 0.412 0.000 2.406 449 I HA 0.200 4.371 4.170 0.001 0.000 0.290 449 I C -0.965 175.349 176.117 0.330 0.000 0.999 449 I CA -1.047 60.459 61.300 0.343 0.000 1.124 449 I CB 1.619 39.711 38.000 0.153 0.000 1.289 449 I HN 0.339 nan 8.210 nan 0.000 0.441 450 L N 6.590 127.936 121.223 0.205 0.000 2.499 450 L HA 0.034 4.375 4.340 0.001 0.000 0.273 450 L C 0.869 177.793 176.870 0.091 0.000 1.195 450 L CA 1.089 55.842 54.840 -0.145 0.000 0.882 450 L CB -0.071 42.013 42.059 0.041 0.000 1.133 450 L HN 0.613 nan 8.230 nan 0.000 0.483 451 H N 4.053 123.071 119.070 -0.086 0.000 2.521 451 H HA 0.490 5.047 4.556 0.001 0.000 0.267 451 H C -0.344 174.942 175.328 -0.071 0.000 0.963 451 H CA 0.421 56.387 56.048 -0.137 0.000 1.175 451 H CB 1.044 30.767 29.762 -0.065 0.000 1.450 451 H HN 0.658 nan 8.280 nan 0.000 0.472 452 A N 1.070 123.949 122.820 0.099 0.000 2.549 452 A HA 0.533 4.854 4.320 0.001 0.000 0.297 452 A C -1.579 176.095 177.584 0.151 0.000 1.061 452 A CA -0.484 51.641 52.037 0.148 0.000 0.690 452 A CB 2.044 21.066 19.000 0.036 0.000 1.287 452 A HN 0.032 nan 8.150 nan 0.000 0.402 453 V N 3.339 123.391 119.914 0.230 0.000 2.380 453 V HA 0.326 4.447 4.120 0.001 0.000 0.286 453 V C -0.564 175.655 176.094 0.209 0.000 1.015 453 V CA -0.402 61.969 62.300 0.119 0.000 0.834 453 V CB 1.296 33.180 31.823 0.101 0.000 1.009 453 V HN 0.737 nan 8.190 nan 0.000 0.428 454 L N 5.614 126.915 121.223 0.130 0.000 2.283 454 L HA 0.478 4.819 4.340 0.001 0.000 0.287 454 L C -0.235 176.824 176.870 0.315 0.000 1.073 454 L CA -0.197 54.766 54.840 0.205 0.000 0.822 454 L CB 1.348 43.465 42.059 0.097 0.000 1.186 454 L HN 0.353 nan 8.230 nan 0.000 0.436 455 V N 3.385 123.532 119.914 0.389 0.000 2.394 455 V HA 0.292 4.412 4.120 0.001 0.000 0.282 455 V C 0.150 176.436 176.094 0.320 0.000 1.031 455 V CA -0.651 61.865 62.300 0.361 0.000 0.881 455 V CB 1.675 33.719 31.823 0.368 0.000 0.982 455 V HN 0.624 nan 8.190 nan 0.000 0.451 456 H N 3.423 122.549 119.070 0.094 0.000 2.459 456 H HA 0.513 5.070 4.556 0.001 0.000 0.332 456 H C -0.841 174.414 175.328 -0.121 0.000 1.094 456 H CA -0.166 55.742 56.048 -0.234 0.000 1.224 456 H CB 1.942 31.484 29.762 -0.367 0.000 1.449 456 H HN 0.628 nan 8.280 nan 0.000 0.484 457 S N 3.535 118.866 115.700 -0.614 0.000 2.478 457 S HA 0.658 5.128 4.470 0.001 0.000 0.312 457 S C -0.224 174.103 174.600 -0.456 0.000 1.094 457 S CA 0.436 58.439 58.200 -0.329 0.000 1.081 457 S CB 0.558 63.698 63.200 -0.100 0.000 1.007 457 S HN 1.222 nan 8.310 nan 0.000 0.475 458 G N 4.375 113.062 108.800 -0.188 0.000 2.434 458 G HA2 0.007 3.968 3.960 0.001 0.000 0.671 458 G HA3 0.007 3.968 3.960 0.001 0.000 0.671 458 G C -1.474 173.478 174.900 0.087 0.000 1.280 458 G CA -0.297 44.762 45.100 -0.068 0.000 0.975 458 G HN 0.885 nan 8.290 nan 0.000 0.510 459 D N -0.929 119.539 120.400 0.114 0.000 2.332 459 D HA 0.482 5.123 4.640 0.001 0.000 0.252 459 D C 0.931 177.312 176.300 0.135 0.000 1.050 459 D CA -0.506 53.568 54.000 0.124 0.000 0.970 459 D CB 0.695 41.570 40.800 0.126 0.000 1.141 459 D HN 0.624 nan 8.370 nan 0.000 0.485 460 N N 0.860 119.573 118.700 0.022 0.000 3.115 460 N HA -0.099 4.641 4.740 0.001 0.000 0.305 460 N C -0.532 174.938 175.510 -0.067 0.000 1.305 460 N CA 0.001 53.044 53.050 -0.013 0.000 1.154 460 N CB -0.355 38.077 38.487 -0.092 0.000 1.454 460 N HN 0.458 nan 8.380 nan 0.000 0.551 461 H N -0.607 118.490 119.070 0.045 0.000 2.885 461 H HA 0.394 4.951 4.556 0.001 0.000 0.254 461 H C 0.263 175.609 175.328 0.030 0.000 1.185 461 H CA 0.314 56.378 56.048 0.027 0.000 1.029 461 H CB 0.741 30.517 29.762 0.023 0.000 1.743 461 H HN 0.580 nan 8.280 nan 0.000 0.632 462 G N -0.406 108.486 108.800 0.154 0.000 2.760 462 G HA2 0.358 4.319 3.960 0.001 0.000 0.540 462 G HA3 0.358 4.319 3.960 0.001 0.000 0.540 462 G C -0.476 174.459 174.900 0.059 0.000 1.476 462 G CA -0.393 44.768 45.100 0.102 0.000 0.949 462 G HN 0.505 nan 8.290 nan 0.000 0.633 463 G N -0.058 108.753 108.800 0.019 0.000 2.687 463 G HA2 0.812 4.772 3.960 0.001 0.000 0.291 463 G HA3 0.812 4.772 3.960 0.001 0.000 0.291 463 G C -1.664 173.178 174.900 -0.097 0.000 1.420 463 G CA -0.515 44.471 45.100 -0.190 0.000 0.796 463 G HN 1.446 nan 8.290 nan 0.000 0.485 464 H N -1.291 117.575 119.070 -0.340 0.000 2.679 464 H HA 0.666 5.223 4.556 0.001 0.000 0.360 464 H C -1.778 173.455 175.328 -0.159 0.000 1.105 464 H CA -0.624 55.349 56.048 -0.126 0.000 1.196 464 H CB 1.563 31.295 29.762 -0.049 0.000 1.636 464 H HN 0.437 nan 8.280 nan 0.000 0.531 465 Y N 3.334 123.344 120.300 -0.485 0.000 2.387 465 Y HA 0.587 5.137 4.550 0.001 0.000 0.336 465 Y C -0.507 175.218 175.900 -0.291 0.000 1.067 465 Y CA -0.579 57.398 58.100 -0.205 0.000 1.114 465 Y CB 1.800 40.262 38.460 0.004 0.000 1.208 465 Y HN 0.373 nan 8.280 nan 0.000 0.458 466 V N 3.104 123.123 119.914 0.175 0.000 3.114 466 V HA 0.558 4.678 4.120 0.001 0.000 0.308 466 V C -1.413 174.796 176.094 0.192 0.000 1.168 466 V CA -0.932 61.448 62.300 0.132 0.000 1.015 466 V CB 2.573 34.477 31.823 0.135 0.000 1.050 466 V HN 0.433 nan 8.190 nan 0.000 0.433 467 V N 2.928 122.916 119.914 0.124 0.000 2.760 467 V HA 0.676 4.797 4.120 0.001 0.000 0.309 467 V C -1.937 174.261 176.094 0.172 0.000 1.077 467 V CA -0.323 62.085 62.300 0.180 0.000 0.910 467 V CB 1.972 33.848 31.823 0.089 0.000 1.008 467 V HN 0.739 nan 8.190 nan 0.000 0.424 468 Y N 6.236 126.693 120.300 0.261 0.000 2.341 468 Y HA 0.807 5.357 4.550 0.001 0.000 0.337 468 Y C -0.016 176.156 175.900 0.453 0.000 1.014 468 Y CA -0.628 57.698 58.100 0.376 0.000 1.111 468 Y CB 1.825 40.437 38.460 0.253 0.000 1.194 468 Y HN 0.532 nan 8.280 nan 0.000 0.462 469 L N 2.242 123.786 121.223 0.534 0.000 2.415 469 L HA 0.495 4.835 4.340 0.001 0.000 0.256 469 L C -0.953 175.665 176.870 -0.421 0.000 1.010 469 L CA -0.928 53.883 54.840 -0.049 0.000 0.826 469 L CB 2.420 44.231 42.059 -0.414 0.000 1.405 469 L HN 0.728 nan 8.230 nan 0.000 0.410 470 N N -0.953 117.076 118.700 -1.119 0.000 2.791 470 N HA 0.367 5.108 4.740 0.001 0.000 0.265 470 N C -2.608 172.454 175.510 -0.747 0.000 1.580 470 N CA -1.437 50.979 53.050 -1.057 0.000 0.809 470 N CB 1.390 38.833 38.487 -1.740 0.000 1.178 470 N HN 0.122 nan 8.380 nan 0.000 0.499 471 P HA -0.287 nan 4.420 nan 0.000 0.222 471 P C 0.555 177.780 177.300 -0.124 0.000 1.157 471 P CA 1.739 64.468 63.100 -0.620 0.000 0.905 471 P CB 0.209 31.263 31.700 -1.077 0.000 0.792 472 K N -2.468 117.851 120.400 -0.135 0.000 2.444 472 K HA 0.225 4.546 4.320 0.001 0.000 0.193 472 K C 1.095 177.665 176.600 -0.050 0.000 1.024 472 K CA 0.593 56.850 56.287 -0.050 0.000 1.077 472 K CB -0.284 32.192 32.500 -0.040 0.000 0.833 472 K HN 0.163 nan 8.250 nan 0.000 0.517 473 G N 3.229 111.988 108.800 -0.068 0.000 2.198 473 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 473 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 473 G C 0.070 174.920 174.900 -0.083 0.000 1.025 473 G CA 0.726 45.797 45.100 -0.049 0.000 0.769 473 G HN 0.544 nan 8.290 nan 0.000 0.507 474 D N -1.200 119.124 120.400 -0.128 0.000 2.402 474 D HA 0.398 5.039 4.640 0.001 0.000 0.216 474 D C 1.704 177.957 176.300 -0.078 0.000 1.128 474 D CA 0.235 54.187 54.000 -0.080 0.000 0.833 474 D CB -0.390 40.372 40.800 -0.062 0.000 0.971 474 D HN 1.438 nan 8.370 nan 0.000 0.503 475 G N 0.697 109.401 108.800 -0.160 0.000 2.184 475 G HA2 -0.279 3.682 3.960 0.001 0.000 0.264 475 G HA3 -0.279 3.682 3.960 0.001 0.000 0.264 475 G C 0.051 174.942 174.900 -0.014 0.000 0.975 475 G CA -0.016 45.065 45.100 -0.032 0.000 0.642 475 G HN 0.307 nan 8.290 nan 0.000 0.536 476 K N 0.364 120.668 120.400 -0.161 0.000 2.257 476 K HA 0.365 4.686 4.320 0.001 0.000 0.270 476 K C -0.299 176.242 176.600 -0.099 0.000 1.098 476 K CA -0.421 55.842 56.287 -0.040 0.000 0.943 476 K CB 0.390 32.861 32.500 -0.047 0.000 1.316 476 K HN 0.336 nan 8.250 nan 0.000 0.447 477 W N 1.669 122.984 121.300 0.025 0.000 2.375 477 W HA 0.340 5.001 4.660 0.001 0.000 0.336 477 W C 0.251 176.805 176.519 0.058 0.000 1.160 477 W CA -0.338 57.038 57.345 0.052 0.000 1.266 477 W CB 0.989 30.498 29.460 0.081 0.000 1.195 477 W HN 0.332 nan 8.180 nan 0.000 0.599 478 C N 1.609 121.122 119.300 0.356 0.000 2.994 478 C HA 0.489 4.950 4.460 0.001 0.000 0.305 478 C C -0.366 174.704 174.990 0.133 0.000 1.251 478 C CA -1.411 57.688 59.018 0.136 0.000 1.478 478 C CB 1.830 29.544 27.740 -0.043 0.000 1.922 478 C HN 0.621 nan 8.230 nan 0.000 0.472 479 K N 1.317 121.648 120.400 -0.116 0.000 2.206 479 K HA 0.642 4.963 4.320 0.001 0.000 0.264 479 K C -1.757 174.663 176.600 -0.299 0.000 0.967 479 K CA -0.242 55.858 56.287 -0.312 0.000 0.844 479 K CB 0.576 32.843 32.500 -0.388 0.000 1.099 479 K HN 0.552 nan 8.250 nan 0.000 0.441 480 F N 3.163 123.003 119.950 -0.184 0.000 2.311 480 F HA 0.184 4.711 4.527 0.001 0.000 0.371 480 F C -0.123 175.649 175.800 -0.046 0.000 1.083 480 F CA -0.918 57.051 58.000 -0.053 0.000 1.113 480 F CB 1.107 40.113 39.000 0.010 0.000 1.349 480 F HN 0.454 nan 8.300 nan 0.000 0.470 481 D N 4.245 124.702 120.400 0.094 0.000 2.485 481 D HA 0.194 4.834 4.640 0.001 0.000 0.229 481 D C 0.404 176.795 176.300 0.151 0.000 1.101 481 D CA 0.105 54.189 54.000 0.139 0.000 0.906 481 D CB 0.285 41.160 40.800 0.125 0.000 1.019 481 D HN 0.493 nan 8.370 nan 0.000 0.516 482 D N 1.703 122.197 120.400 0.156 0.000 3.927 482 D HA -0.282 4.359 4.640 0.001 0.000 0.142 482 D C 0.945 177.306 176.300 0.102 0.000 0.830 482 D CA 1.744 55.817 54.000 0.121 0.000 1.091 482 D CB -0.597 40.284 40.800 0.135 0.000 0.495 482 D HN 0.689 nan 8.370 nan 0.000 0.489 483 D N 0.969 121.414 120.400 0.075 0.000 2.347 483 D HA -0.030 4.611 4.640 0.001 0.000 0.215 483 D C 0.694 177.020 176.300 0.045 0.000 0.976 483 D CA 0.444 54.478 54.000 0.057 0.000 0.884 483 D CB 0.154 40.978 40.800 0.040 0.000 0.915 483 D HN 0.140 nan 8.370 nan 0.000 0.526 484 V N 1.908 121.845 119.914 0.038 0.000 2.350 484 V HA 0.219 4.340 4.120 0.001 0.000 0.276 484 V C 0.095 176.155 176.094 -0.056 0.000 1.028 484 V CA -0.812 61.488 62.300 -0.001 0.000 0.860 484 V CB 1.700 33.523 31.823 -0.000 0.000 0.990 484 V HN -0.061 nan 8.190 nan 0.000 0.453 485 V N 4.737 124.582 119.914 -0.115 0.000 2.384 485 V HA 0.695 4.816 4.120 0.001 0.000 0.287 485 V C 0.098 176.056 176.094 -0.227 0.000 1.020 485 V CA -0.268 61.844 62.300 -0.314 0.000 0.850 485 V CB 1.627 33.221 31.823 -0.383 0.000 0.987 485 V HN 0.995 nan 8.190 nan 0.000 0.436 486 S N 4.268 119.826 115.700 -0.237 0.000 2.541 486 S HA 0.682 5.152 4.470 0.001 0.000 0.280 486 S C -0.635 173.912 174.600 -0.089 0.000 1.112 486 S CA -1.142 56.985 58.200 -0.122 0.000 0.925 486 S CB 1.856 65.016 63.200 -0.067 0.000 1.067 486 S HN 0.607 nan 8.310 nan 0.000 0.479 487 R N 0.525 121.004 120.500 -0.036 0.000 2.537 487 R HA 0.493 4.834 4.340 0.001 0.000 0.280 487 R C 0.146 176.474 176.300 0.047 0.000 1.058 487 R CA -0.066 56.042 56.100 0.014 0.000 1.057 487 R CB 0.081 30.388 30.300 0.012 0.000 0.973 487 R HN 0.925 nan 8.270 nan 0.000 0.438 488 C N -0.450 118.913 119.300 0.105 0.000 3.213 488 C HA 0.692 5.153 4.460 0.001 0.000 0.319 488 C C 0.527 175.574 174.990 0.095 0.000 1.386 488 C CA -1.001 58.078 59.018 0.102 0.000 1.494 488 C CB 1.310 29.152 27.740 0.169 0.000 1.905 488 C HN 0.879 nan 8.230 nan 0.000 0.456 489 T N -0.975 113.582 114.554 0.005 0.000 2.918 489 T HA 0.369 4.720 4.350 0.001 0.000 0.283 489 T C 0.755 175.366 174.700 -0.147 0.000 1.001 489 T CA -0.457 61.620 62.100 -0.038 0.000 1.041 489 T CB 0.865 69.678 68.868 -0.091 0.000 1.028 489 T HN 0.823 nan 8.240 nan 0.000 0.511 490 K N 0.547 120.863 120.400 -0.139 0.000 2.063 490 K HA -0.168 4.153 4.320 0.001 0.000 0.208 490 K C 2.092 178.414 176.600 -0.464 0.000 1.048 490 K CA 1.938 58.019 56.287 -0.344 0.000 0.928 490 K CB -0.167 32.264 32.500 -0.115 0.000 0.713 490 K HN 0.666 nan 8.250 nan 0.000 0.442 491 E N 0.900 120.885 120.200 -0.357 0.000 2.150 491 E HA -0.155 4.195 4.350 0.001 0.000 0.193 491 E C 1.667 177.853 176.600 -0.689 0.000 0.985 491 E CA 1.128 57.275 56.400 -0.421 0.000 0.814 491 E CB -0.072 29.457 29.700 -0.285 0.000 0.752 491 E HN 0.365 nan 8.360 nan 0.000 0.466 492 E N 0.239 120.011 120.200 -0.714 0.000 2.150 492 E HA -0.080 4.271 4.350 0.001 0.000 0.193 492 E C 1.888 178.081 176.600 -0.678 0.000 0.985 492 E CA 0.962 56.920 56.400 -0.737 0.000 0.814 492 E CB -0.064 29.424 29.700 -0.353 0.000 0.752 492 E HN 0.301 nan 8.360 nan 0.000 0.466 493 A N 0.441 122.815 122.820 -0.743 0.000 1.943 493 A HA 0.040 4.361 4.320 0.001 0.000 0.213 493 A C 1.880 179.011 177.584 -0.754 0.000 1.181 493 A CA 0.545 51.964 52.037 -1.030 0.000 0.653 493 A CB 0.009 18.376 19.000 -1.054 0.000 0.833 493 A HN 0.045 nan 8.150 nan 0.000 0.451 494 I N -1.530 118.646 120.570 -0.657 0.000 4.682 494 I HA 0.050 4.221 4.170 0.001 0.000 0.229 494 I C 2.176 177.796 176.117 -0.829 0.000 0.980 494 I CA 0.320 61.302 61.300 -0.530 0.000 1.588 494 I CB -0.791 36.923 38.000 -0.477 0.000 1.448 494 I HN 0.091 nan 8.210 nan 0.000 0.457 495 E N 0.858 120.452 120.200 -1.009 0.000 2.108 495 E HA -0.290 4.061 4.350 0.001 0.000 0.203 495 E C 2.072 178.231 176.600 -0.735 0.000 1.022 495 E CA 1.856 57.421 56.400 -1.391 0.000 0.823 495 E CB -0.478 28.856 29.700 -0.610 0.000 0.744 495 E HN 0.383 nan 8.360 nan 0.000 0.456 496 H N -0.322 118.451 119.070 -0.495 0.000 2.518 496 H HA 0.016 4.573 4.556 0.001 0.000 0.292 496 H C 0.725 175.967 175.328 -0.144 0.000 1.068 496 H CA 1.042 56.946 56.048 -0.241 0.000 1.275 496 H CB 0.016 29.656 29.762 -0.203 0.000 1.375 496 H HN 0.101 nan 8.280 nan 0.000 0.563 497 N N -0.450 118.214 118.700 -0.060 0.000 2.238 497 N HA -0.004 4.737 4.740 0.001 0.000 0.222 497 N C 0.666 176.386 175.510 0.350 0.000 1.133 497 N CA 0.015 53.144 53.050 0.132 0.000 0.854 497 N CB 0.202 38.771 38.487 0.137 0.000 1.041 497 N HN 0.511 nan 8.380 nan 0.000 0.510 498 Y N 0.803 121.157 120.300 0.090 0.000 2.314 498 Y HA -0.043 4.508 4.550 0.001 0.000 0.293 498 Y C 1.891 177.872 175.900 0.136 0.000 1.129 498 Y CA 0.215 58.370 58.100 0.092 0.000 1.201 498 Y CB 0.315 38.743 38.460 -0.053 0.000 0.999 498 Y HN 0.127 nan 8.280 nan 0.000 0.541 499 G N -0.559 108.398 108.800 0.262 0.000 2.615 499 G HA2 -0.052 3.908 3.960 0.001 0.000 0.218 499 G HA3 -0.052 3.908 3.960 0.001 0.000 0.218 499 G C 0.465 175.440 174.900 0.124 0.000 1.339 499 G CA -0.502 44.696 45.100 0.164 0.000 0.884 499 G HN 0.960 nan 8.290 nan 0.000 0.559 500 G N -1.737 107.121 108.800 0.096 0.000 2.198 500 G HA2 -0.213 3.748 3.960 0.001 0.000 0.260 500 G HA3 -0.213 3.748 3.960 0.001 0.000 0.260 500 G C 0.402 175.433 174.900 0.219 0.000 1.025 500 G CA 1.318 46.523 45.100 0.175 0.000 0.769 500 G HN 1.615 nan 8.290 nan 0.000 0.507 501 H N 0.894 120.213 119.070 0.415 0.000 2.640 501 H HA 0.272 4.828 4.556 0.001 0.000 0.220 501 H C 0.583 176.004 175.328 0.154 0.000 1.852 501 H CA -0.044 56.171 56.048 0.280 0.000 1.275 501 H CB 0.279 30.148 29.762 0.177 0.000 1.675 501 H HN 0.417 nan 8.280 nan 0.000 0.523 502 D N 0.063 120.398 120.400 -0.109 0.000 2.447 502 D HA -0.004 4.636 4.640 0.001 0.000 0.265 502 D C 1.074 177.244 176.300 -0.216 0.000 1.250 502 D CA -0.047 53.592 54.000 -0.601 0.000 1.046 502 D CB 0.825 41.294 40.800 -0.552 0.000 1.095 502 D HN 0.407 nan 8.370 nan 0.000 0.555 503 D N -0.970 119.304 120.400 -0.210 0.000 2.880 503 D HA -0.196 4.445 4.640 0.001 0.000 0.198 503 D C -0.542 175.716 176.300 -0.069 0.000 1.059 503 D CA 1.158 55.100 54.000 -0.097 0.000 1.019 503 D CB -0.583 40.186 40.800 -0.052 0.000 1.112 503 D HN 0.334 nan 8.370 nan 0.000 0.424 504 D N 0.317 120.666 120.400 -0.085 0.000 2.304 504 D HA 0.124 4.765 4.640 0.001 0.000 0.250 504 D C 0.632 176.913 176.300 -0.031 0.000 1.107 504 D CA -0.319 53.664 54.000 -0.027 0.000 0.885 504 D CB 0.849 41.664 40.800 0.026 0.000 1.192 504 D HN 0.237 nan 8.370 nan 0.000 0.436 505 L N 3.116 124.334 121.223 -0.010 0.000 2.984 505 L HA 0.188 4.529 4.340 0.001 0.000 0.246 505 L C -0.127 176.753 176.870 0.016 0.000 1.268 505 L CA 0.077 54.917 54.840 0.001 0.000 1.054 505 L CB -0.198 41.858 42.059 -0.005 0.000 1.393 505 L HN 0.173 nan 8.230 nan 0.000 0.532 506 S N -1.513 114.205 115.700 0.030 0.000 2.745 506 S HA 0.288 4.758 4.470 0.001 0.000 0.306 506 S C 1.093 175.728 174.600 0.058 0.000 1.137 506 S CA 0.007 58.225 58.200 0.030 0.000 0.900 506 S CB 1.740 64.943 63.200 0.004 0.000 1.176 506 S HN 0.144 nan 8.310 nan 0.000 0.520 507 V N 1.376 121.313 119.914 0.038 0.000 2.759 507 V HA 0.090 4.211 4.120 0.001 0.000 0.256 507 V C 2.301 178.424 176.094 0.048 0.000 1.080 507 V CA 1.319 63.643 62.300 0.039 0.000 1.101 507 V CB -0.852 30.983 31.823 0.019 0.000 0.698 507 V HN 0.776 nan 8.190 nan 0.000 0.477 508 R N 0.253 120.775 120.500 0.038 0.000 2.127 508 R HA -0.221 4.119 4.340 0.001 0.000 0.238 508 R C 2.269 178.632 176.300 0.105 0.000 1.134 508 R CA 2.289 58.404 56.100 0.025 0.000 0.975 508 R CB -0.940 29.316 30.300 -0.074 0.000 0.865 508 R HN 0.821 nan 8.270 nan 0.000 0.447 509 H N -0.443 118.658 119.070 0.051 0.000 2.395 509 H HA -0.068 4.489 4.556 0.001 0.000 0.299 509 H C 1.744 177.125 175.328 0.087 0.000 1.070 509 H CA 1.807 57.914 56.048 0.097 0.000 1.356 509 H CB -0.162 29.649 29.762 0.082 0.000 1.401 509 H HN 0.359 nan 8.280 nan 0.000 0.524 510 C N 0.097 119.389 119.300 -0.014 0.000 2.559 510 C HA 0.416 4.877 4.460 0.001 0.000 0.300 510 C C 0.379 175.362 174.990 -0.012 0.000 1.288 510 C CA -0.409 58.576 59.018 -0.056 0.000 1.699 510 C CB -1.648 26.099 27.740 0.013 0.000 1.819 510 C HN 0.327 nan 8.230 nan 0.000 0.600 511 T N 3.978 118.540 114.554 0.013 0.000 2.756 511 T HA 0.606 4.957 4.350 0.001 0.000 0.290 511 T C -0.578 174.174 174.700 0.086 0.000 0.985 511 T CA 0.041 62.169 62.100 0.047 0.000 0.955 511 T CB 0.700 69.606 68.868 0.064 0.000 0.930 511 T HN 0.876 nan 8.240 nan 0.000 0.451 512 N N 0.969 119.741 118.700 0.119 0.000 3.227 512 N HA 0.556 5.297 4.740 0.001 0.000 0.241 512 N C -1.254 174.385 175.510 0.215 0.000 1.480 512 N CA -1.199 51.953 53.050 0.169 0.000 0.886 512 N CB 0.555 39.133 38.487 0.151 0.000 1.406 512 N HN 0.547 nan 8.380 nan 0.000 0.514 513 A N -0.390 122.590 122.820 0.266 0.000 2.520 513 A HA 0.243 4.564 4.320 0.001 0.000 0.245 513 A C -0.327 177.387 177.584 0.217 0.000 1.072 513 A CA -0.080 52.095 52.037 0.230 0.000 0.761 513 A CB -0.516 18.602 19.000 0.196 0.000 1.004 513 A HN 0.861 nan 8.150 nan 0.000 0.499 514 Y N 2.135 122.468 120.300 0.055 0.000 2.594 514 Y HA 0.472 5.023 4.550 0.001 0.000 0.283 514 Y C 0.693 176.569 175.900 -0.040 0.000 1.140 514 Y CA -0.209 57.891 58.100 -0.000 0.000 1.261 514 Y CB 0.401 38.931 38.460 0.117 0.000 1.358 514 Y HN 0.578 nan 8.280 nan 0.000 0.513 515 M N 2.329 121.855 119.600 -0.123 0.000 2.393 515 M HA 0.451 4.931 4.480 0.001 0.000 0.316 515 M C -2.152 174.051 176.300 -0.161 0.000 1.087 515 M CA -0.661 54.482 55.300 -0.262 0.000 0.937 515 M CB 2.032 34.426 32.600 -0.344 0.000 1.668 515 M HN 0.079 nan 8.290 nan 0.000 0.438 516 L N 4.532 125.665 121.223 -0.150 0.000 2.342 516 L HA 0.754 5.095 4.340 0.001 0.000 0.271 516 L C -1.137 175.731 176.870 -0.003 0.000 1.008 516 L CA -1.122 53.643 54.840 -0.124 0.000 0.818 516 L CB 2.163 44.153 42.059 -0.116 0.000 1.296 516 L HN 0.400 nan 8.230 nan 0.000 0.427 517 V N 2.336 122.246 119.914 -0.006 0.000 2.444 517 V HA 0.433 4.553 4.120 0.001 0.000 0.294 517 V C -1.088 175.077 176.094 0.118 0.000 1.022 517 V CA -0.529 61.867 62.300 0.160 0.000 0.850 517 V CB 1.520 33.459 31.823 0.194 0.000 0.992 517 V HN 0.429 nan 8.190 nan 0.000 0.426 518 Y N 4.317 124.760 120.300 0.237 0.000 2.509 518 Y HA 0.701 5.251 4.550 0.001 0.000 0.341 518 Y C 0.099 176.191 175.900 0.319 0.000 1.038 518 Y CA -0.797 57.467 58.100 0.272 0.000 1.089 518 Y CB 2.088 40.691 38.460 0.239 0.000 1.241 518 Y HN 0.432 nan 8.280 nan 0.000 0.468 519 I N 2.319 123.138 120.570 0.416 0.000 2.509 519 I HA 0.403 4.574 4.170 0.001 0.000 0.293 519 I C -0.297 175.814 176.117 -0.010 0.000 1.020 519 I CA -1.083 60.329 61.300 0.185 0.000 1.088 519 I CB 1.931 39.892 38.000 -0.064 0.000 1.267 519 I HN 0.455 nan 8.210 nan 0.000 0.430 520 R N 4.115 124.404 120.500 -0.352 0.000 2.522 520 R HA -0.011 4.330 4.340 0.001 0.000 0.284 520 R C 1.162 177.210 176.300 -0.421 0.000 1.032 520 R CA 0.286 55.835 56.100 -0.918 0.000 1.049 520 R CB 0.573 30.412 30.300 -0.768 0.000 0.956 520 R HN 0.690 nan 8.270 nan 0.000 0.422 521 E N 1.622 121.602 120.200 -0.368 0.000 2.086 521 E HA -0.271 4.079 4.350 0.001 0.000 0.200 521 E C 1.413 177.919 176.600 -0.156 0.000 1.012 521 E CA 2.189 58.478 56.400 -0.184 0.000 0.812 521 E CB 0.089 29.711 29.700 -0.131 0.000 0.743 521 E HN 0.801 nan 8.360 nan 0.000 0.453 522 S N -0.365 115.230 115.700 -0.175 0.000 2.474 522 S HA -0.052 4.419 4.470 0.001 0.000 0.235 522 S C 1.489 176.016 174.600 -0.121 0.000 0.997 522 S CA 0.649 58.773 58.200 -0.127 0.000 0.949 522 S CB 0.100 63.231 63.200 -0.115 0.000 0.766 522 S HN 0.091 nan 8.310 nan 0.000 0.517 523 K N 0.567 120.877 120.400 -0.150 0.000 2.360 523 K HA 0.381 4.701 4.320 0.001 0.000 0.196 523 K C 1.687 178.209 176.600 -0.131 0.000 1.049 523 K CA -0.068 56.138 56.287 -0.135 0.000 1.049 523 K CB -0.487 31.923 32.500 -0.149 0.000 0.881 523 K HN 0.349 nan 8.250 nan 0.000 0.542 524 L N 2.145 123.289 121.223 -0.132 0.000 1.997 524 L HA -0.310 4.030 4.340 0.001 0.000 0.216 524 L C 2.342 179.149 176.870 -0.105 0.000 1.074 524 L CA 2.244 57.011 54.840 -0.123 0.000 0.763 524 L CB -0.422 41.576 42.059 -0.101 0.000 0.890 524 L HN 0.244 nan 8.230 nan 0.000 0.434 525 S N -1.819 113.831 115.700 -0.083 0.000 2.447 525 S HA -0.238 4.233 4.470 0.001 0.000 0.233 525 S C 1.756 176.315 174.600 -0.069 0.000 1.006 525 S CA 1.341 59.502 58.200 -0.066 0.000 0.957 525 S CB -0.276 62.893 63.200 -0.052 0.000 0.773 525 S HN 0.666 nan 8.310 nan 0.000 0.507 526 E N 0.619 120.770 120.200 -0.082 0.000 2.057 526 E HA -0.001 4.349 4.350 0.001 0.000 0.190 526 E C 1.904 178.444 176.600 -0.099 0.000 0.969 526 E CA 0.750 57.102 56.400 -0.080 0.000 0.812 526 E CB -0.028 29.622 29.700 -0.083 0.000 0.777 526 E HN 0.370 nan 8.360 nan 0.000 0.455 527 V N 1.651 121.489 119.914 -0.127 0.000 2.392 527 V HA -0.211 3.910 4.120 0.001 0.000 0.249 527 V C 1.963 177.966 176.094 -0.152 0.000 1.059 527 V CA 1.344 63.551 62.300 -0.156 0.000 1.051 527 V CB -0.258 31.449 31.823 -0.192 0.000 0.658 527 V HN 0.342 nan 8.190 nan 0.000 0.455 528 L N 0.230 121.371 121.223 -0.136 0.000 2.912 528 L HA 0.267 4.607 4.340 0.001 0.000 0.240 528 L C 0.765 177.592 176.870 -0.072 0.000 1.262 528 L CA -0.047 54.726 54.840 -0.111 0.000 1.058 528 L CB -0.144 41.849 42.059 -0.110 0.000 1.383 528 L HN 0.361 nan 8.230 nan 0.000 0.512 529 Q N 1.673 121.430 119.800 -0.070 0.000 2.337 529 Q HA 0.310 4.651 4.340 0.001 0.000 0.270 529 Q C 0.398 176.378 176.000 -0.033 0.000 1.002 529 Q CA -0.266 55.511 55.803 -0.044 0.000 0.888 529 Q CB 1.274 29.989 28.738 -0.038 0.000 1.222 529 Q HN 0.427 nan 8.270 nan 0.000 0.400 530 A N 3.382 126.195 122.820 -0.012 0.000 2.540 530 A HA 0.228 4.549 4.320 0.001 0.000 0.239 530 A C -0.525 177.067 177.584 0.013 0.000 1.061 530 A CA -0.211 51.827 52.037 0.003 0.000 0.758 530 A CB 0.310 19.319 19.000 0.015 0.000 0.991 530 A HN 0.549 nan 8.150 nan 0.000 0.502 531 V N 3.576 123.498 119.914 0.013 0.000 2.384 531 V HA 0.550 4.670 4.120 0.001 0.000 0.287 531 V C 0.682 176.817 176.094 0.069 0.000 1.020 531 V CA 0.092 62.420 62.300 0.047 0.000 0.850 531 V CB 1.123 32.967 31.823 0.036 0.000 0.987 531 V HN 1.164 nan 8.190 nan 0.000 0.436 532 T N -0.345 114.267 114.554 0.097 0.000 2.919 532 T HA 0.396 4.747 4.350 0.001 0.000 0.282 532 T C 0.513 175.289 174.700 0.126 0.000 1.020 532 T CA -0.580 61.581 62.100 0.101 0.000 0.994 532 T CB 1.539 70.479 68.868 0.121 0.000 1.180 532 T HN 0.403 nan 8.240 nan 0.000 0.566 533 D N -0.670 119.815 120.400 0.141 0.000 2.219 533 D HA -0.029 4.612 4.640 0.001 0.000 0.205 533 D C 1.664 178.041 176.300 0.128 0.000 0.970 533 D CA 1.081 55.174 54.000 0.154 0.000 0.851 533 D CB -0.509 40.397 40.800 0.177 0.000 0.943 533 D HN 0.797 nan 8.370 nan 0.000 0.488 534 H N 0.851 119.952 119.070 0.053 0.000 2.457 534 H HA -0.097 4.460 4.556 0.001 0.000 0.297 534 H C 0.806 176.161 175.328 0.045 0.000 1.092 534 H CA 1.418 57.490 56.048 0.041 0.000 1.309 534 H CB 0.068 29.851 29.762 0.034 0.000 1.382 534 H HN 0.025 nan 8.280 nan 0.000 0.535 535 D N -0.217 120.155 120.400 -0.046 0.000 2.349 535 D HA 0.063 4.703 4.640 0.001 0.000 0.215 535 D C 0.200 176.494 176.300 -0.011 0.000 1.016 535 D CA 0.325 54.289 54.000 -0.059 0.000 0.870 535 D CB 0.538 41.384 40.800 0.077 0.000 0.917 535 D HN 0.426 nan 8.370 nan 0.000 0.524 536 I N 2.093 122.630 120.570 -0.055 0.000 2.336 536 I HA 0.214 4.385 4.170 0.001 0.000 0.292 536 I C -2.319 173.752 176.117 -0.078 0.000 0.991 536 I CA -2.175 59.042 61.300 -0.138 0.000 1.227 536 I CB 1.507 39.348 38.000 -0.265 0.000 1.366 536 I HN -0.430 nan 8.210 nan 0.000 0.466 537 P HA 0.034 nan 4.420 nan 0.000 0.267 537 P C 0.424 177.693 177.300 -0.051 0.000 1.205 537 P CA -0.056 63.019 63.100 -0.041 0.000 0.765 537 P CB 0.635 32.324 31.700 -0.018 0.000 0.828 538 Q N 2.137 121.916 119.800 -0.036 0.000 2.133 538 Q HA -0.314 4.027 4.340 0.001 0.000 0.208 538 Q C 1.911 177.878 176.000 -0.055 0.000 0.991 538 Q CA 1.784 57.565 55.803 -0.037 0.000 0.867 538 Q CB -0.043 28.684 28.738 -0.019 0.000 0.911 538 Q HN 0.544 nan 8.270 nan 0.000 0.417 539 Q N 0.061 119.833 119.800 -0.046 0.000 2.135 539 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 539 Q C 2.040 177.996 176.000 -0.073 0.000 0.981 539 Q CA 1.088 56.862 55.803 -0.049 0.000 0.856 539 Q CB -0.041 28.677 28.738 -0.033 0.000 0.902 539 Q HN 0.431 nan 8.270 nan 0.000 0.425 540 L N -0.612 120.560 121.223 -0.085 0.000 2.007 540 L HA -0.152 4.189 4.340 0.001 0.000 0.205 540 L C 2.217 178.953 176.870 -0.224 0.000 1.073 540 L CA 0.936 55.701 54.840 -0.125 0.000 0.744 540 L CB -0.319 41.680 42.059 -0.100 0.000 0.898 540 L HN 0.154 nan 8.230 nan 0.000 0.435 541 V N 0.394 120.164 119.914 -0.239 0.000 2.278 541 V HA -0.356 3.765 4.120 0.001 0.000 0.251 541 V C 2.367 178.305 176.094 -0.259 0.000 1.062 541 V CA 2.287 64.391 62.300 -0.328 0.000 1.038 541 V CB -0.746 30.986 31.823 -0.153 0.000 0.646 541 V HN 0.512 nan 8.190 nan 0.000 0.447 542 E N -0.229 119.878 120.200 -0.155 0.000 2.072 542 E HA -0.246 4.105 4.350 0.001 0.000 0.191 542 E C 2.437 178.964 176.600 -0.121 0.000 0.985 542 E CA 1.285 57.617 56.400 -0.114 0.000 0.801 542 E CB -0.245 29.411 29.700 -0.073 0.000 0.750 542 E HN 0.516 nan 8.360 nan 0.000 0.452 543 R N 1.030 121.454 120.500 -0.126 0.000 2.096 543 R HA -0.141 4.200 4.340 0.001 0.000 0.235 543 R C 2.252 178.470 176.300 -0.137 0.000 1.127 543 R CA 1.029 57.062 56.100 -0.111 0.000 0.968 543 R CB -0.143 30.098 30.300 -0.098 0.000 0.861 543 R HN 0.151 nan 8.270 nan 0.000 0.440 544 L N 0.239 121.334 121.223 -0.212 0.000 2.027 544 L HA -0.154 4.187 4.340 0.001 0.000 0.206 544 L C 2.523 179.279 176.870 -0.189 0.000 1.074 544 L CA 1.456 56.147 54.840 -0.249 0.000 0.745 544 L CB -0.409 41.357 42.059 -0.487 0.000 0.898 544 L HN 0.321 nan 8.230 nan 0.000 0.433 545 Q N -0.473 119.213 119.800 -0.189 0.000 2.291 545 Q HA -0.221 4.120 4.340 0.001 0.000 0.205 545 Q C 1.835 177.791 176.000 -0.073 0.000 0.970 545 Q CA 0.957 56.694 55.803 -0.110 0.000 0.876 545 Q CB 0.059 28.741 28.738 -0.093 0.000 0.935 545 Q HN 0.282 nan 8.270 nan 0.000 0.455 546 E N 1.034 121.187 120.200 -0.078 0.000 2.358 546 E HA -0.118 4.232 4.350 0.001 0.000 0.195 546 E C 1.096 177.667 176.600 -0.048 0.000 1.010 546 E CA 0.797 57.164 56.400 -0.055 0.000 0.856 546 E CB 0.251 29.919 29.700 -0.053 0.000 0.795 546 E HN 0.334 nan 8.360 nan 0.000 0.504 547 E N -0.069 120.095 120.200 -0.059 0.000 2.140 547 E HA -0.010 4.341 4.350 0.001 0.000 0.191 547 E C 1.659 178.238 176.600 -0.034 0.000 0.973 547 E CA 0.438 56.810 56.400 -0.048 0.000 0.829 547 E CB 0.078 29.743 29.700 -0.058 0.000 0.781 547 E HN 0.129 nan 8.360 nan 0.000 0.466 548 K N 0.606 120.985 120.400 -0.035 0.000 2.360 548 K HA -0.083 4.238 4.320 0.001 0.000 0.201 548 K C 2.066 178.658 176.600 -0.013 0.000 1.046 548 K CA 0.582 56.859 56.287 -0.017 0.000 0.945 548 K CB 0.128 32.623 32.500 -0.009 0.000 0.750 548 K HN -0.021 nan 8.250 nan 0.000 0.464 549 R N 0.624 121.112 120.500 -0.019 0.000 2.041 549 R HA 0.125 4.466 4.340 0.001 0.000 0.221 549 R C 2.142 178.434 176.300 -0.014 0.000 1.196 549 R CA 0.659 56.750 56.100 -0.015 0.000 0.969 549 R CB -0.244 30.044 30.300 -0.019 0.000 0.858 549 R HN 0.086 nan 8.270 nan 0.000 0.444 550 I N 1.609 122.169 120.570 -0.018 0.000 2.730 550 I HA -0.250 3.921 4.170 0.001 0.000 0.266 550 I C 0.859 176.969 176.117 -0.012 0.000 1.228 550 I CA 1.409 62.700 61.300 -0.015 0.000 1.445 550 I CB -0.183 37.806 38.000 -0.020 0.000 1.102 550 I HN 0.293 nan 8.210 nan 0.000 0.464 551 E N -0.017 120.177 120.200 -0.011 0.000 2.465 551 E HA 0.192 4.543 4.350 0.001 0.000 0.195 551 E C 1.401 177.999 176.600 -0.003 0.000 1.028 551 E CA 0.217 56.613 56.400 -0.007 0.000 0.899 551 E CB 0.468 30.163 29.700 -0.007 0.000 1.032 551 E HN 0.482 nan 8.360 nan 0.000 0.468 552 A N 1.422 124.240 122.820 -0.004 0.000 2.182 552 A HA -0.085 4.236 4.320 0.001 0.000 0.222 552 A C 1.909 179.492 177.584 -0.001 0.000 1.904 552 A CA 0.083 52.119 52.037 -0.001 0.000 0.808 552 A CB -0.399 18.600 19.000 -0.001 0.000 1.404 552 A HN 0.147 nan 8.150 nan 0.000 0.587 553 Q N -0.664 119.135 119.800 -0.002 0.000 2.576 553 Q HA 0.108 4.449 4.340 0.001 0.000 0.218 553 Q C 0.346 176.345 176.000 -0.002 0.000 0.983 553 Q CA 1.343 57.145 55.803 -0.002 0.000 0.920 553 Q CB -0.433 28.304 28.738 -0.003 0.000 0.973 553 Q HN 0.484 nan 8.270 nan 0.000 0.528 554 K N 0.000 120.399 120.400 -0.002 0.000 2.780 554 K HA 0.000 4.321 4.320 0.001 0.000 0.191 554 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 554 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 554 K HN 0.000 nan 8.250 nan 0.000 0.543