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 3my0_1_S DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXQRTVA DATA SEQUENCE RQVALVECVG KGRYGEVWRG LWHGESVAVK IFSSRDEQSW FRETEIYNTV DATA SEQUENCE LLRHDNILGF IASDMTSXXX XXQLWLITHY HEHGSLYDFL QRQTLEPHLA DATA SEQUENCE LRLAVSAACG LAHLHVEIFG TQGKPAIAHR DFKSRNVLVK SNLQCCIADL DATA SEQUENCE GLAVMHSQGS DYLDIGNNPR VGTKRYMAPE VLDEQIRTDC FESYKWTDIW DATA SEQUENCE AFGLVLWEIA RRTIVNGIVE DYRPPFYDVV PNDPSFEDMK KVVCVDQQTP DATA SEQUENCE TIPNRLAADP VLSGLAQMMR ECWYPNPSAR LTALRIKKTL QKI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.290 176.300 -0.016 0.000 1.140 0 M CA 0.000 55.309 55.300 0.015 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 196 R N 1.223 121.702 120.500 -0.036 0.000 2.091 196 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 196 R C 2.693 178.964 176.300 -0.047 0.000 1.136 196 R CA 3.382 59.462 56.100 -0.033 0.000 0.959 196 R CB -1.779 28.513 30.300 -0.014 0.000 0.856 196 R HN 1.187 nan 8.270 nan 0.000 0.437 197 T N -2.107 112.427 114.554 -0.033 0.000 2.706 197 T HA -0.085 4.265 4.350 -0.000 0.000 0.255 197 T C 2.064 176.726 174.700 -0.064 0.000 1.048 197 T CA 1.327 63.416 62.100 -0.018 0.000 1.153 197 T CB -0.826 68.061 68.868 0.031 0.000 0.865 197 T HN 0.135 nan 8.240 nan 0.000 0.414 198 V N 2.692 122.532 119.914 -0.123 0.000 2.352 198 V HA -0.332 3.788 4.120 -0.000 0.000 0.263 198 V C 3.122 178.981 176.094 -0.391 0.000 1.103 198 V CA 2.201 64.261 62.300 -0.400 0.000 1.099 198 V CB -1.496 29.992 31.823 -0.559 0.000 0.685 198 V HN 0.790 nan 8.190 nan 0.000 0.455 199 A N -0.550 122.150 122.820 -0.201 0.000 1.930 199 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 199 A C 2.464 180.015 177.584 -0.056 0.000 1.176 199 A CA 1.954 53.937 52.037 -0.092 0.000 0.632 199 A CB -0.573 18.372 19.000 -0.092 0.000 0.819 199 A HN 0.566 nan 8.150 nan 0.000 0.445 200 R N -1.432 119.019 120.500 -0.082 0.000 2.115 200 R HA 0.021 4.361 4.340 -0.000 0.000 0.230 200 R C 2.353 178.661 176.300 0.013 0.000 1.111 200 R CA 2.234 58.301 56.100 -0.055 0.000 0.976 200 R CB -1.780 28.493 30.300 -0.046 0.000 0.870 200 R HN 0.825 nan 8.270 nan 0.000 0.445 201 Q N -0.179 119.646 119.800 0.041 0.000 2.331 201 Q HA 0.416 4.756 4.340 -0.000 0.000 0.203 201 Q C 1.357 177.448 176.000 0.151 0.000 0.944 201 Q CA 0.712 56.592 55.803 0.129 0.000 0.892 201 Q CB -0.370 28.530 28.738 0.270 0.000 0.983 201 Q HN 0.475 nan 8.270 nan 0.000 0.482 202 V N 2.004 121.976 119.914 0.097 0.000 2.540 202 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 202 V C 0.491 176.660 176.094 0.125 0.000 1.024 202 V CA 0.061 62.436 62.300 0.124 0.000 1.105 202 V CB 0.579 32.449 31.823 0.077 0.000 0.938 202 V HN 0.624 nan 8.190 nan 0.000 0.482 203 A N 7.072 129.954 122.820 0.103 0.000 2.292 203 A HA 0.719 5.039 4.320 -0.000 0.000 0.319 203 A C -0.498 177.109 177.584 0.038 0.000 1.206 203 A CA -0.624 51.451 52.037 0.064 0.000 0.835 203 A CB 0.478 19.510 19.000 0.055 0.000 1.164 203 A HN 0.801 nan 8.150 nan 0.000 0.505 204 L N 3.651 124.875 121.223 0.001 0.000 2.290 204 L HA 0.300 4.640 4.340 -0.000 0.000 0.284 204 L C 0.598 177.556 176.870 0.147 0.000 1.078 204 L CA -0.456 54.390 54.840 0.010 0.000 0.815 204 L CB 1.359 43.247 42.059 -0.284 0.000 1.162 204 L HN 0.623 nan 8.230 nan 0.000 0.435 205 V N 1.255 121.304 119.914 0.224 0.000 2.854 205 V HA 0.195 4.315 4.120 -0.000 0.000 0.236 205 V C 0.723 176.940 176.094 0.205 0.000 1.157 205 V CA 1.070 63.470 62.300 0.167 0.000 1.187 205 V CB 0.500 32.353 31.823 0.050 0.000 0.949 205 V HN 0.825 nan 8.190 nan 0.000 0.488 206 E N -1.049 119.223 120.200 0.121 0.000 2.275 206 E HA 0.501 4.851 4.350 -0.000 0.000 0.270 206 E C -1.018 175.240 176.600 -0.571 0.000 0.882 206 E CA -0.231 56.066 56.400 -0.171 0.000 0.758 206 E CB 1.151 30.777 29.700 -0.124 0.000 1.195 206 E HN 0.302 nan 8.360 nan 0.000 0.419 207 C N 3.519 122.117 119.300 -1.169 0.000 2.349 207 C HA 0.539 4.999 4.460 -0.000 0.000 0.348 207 C C 1.477 176.109 174.990 -0.596 0.000 1.223 207 C CA 0.441 58.591 59.018 -1.446 0.000 1.746 207 C CB -1.257 25.543 27.740 -1.567 0.000 2.360 207 C HN 1.084 nan 8.230 nan 0.000 0.533 208 V N 4.180 123.875 119.914 -0.366 0.000 3.578 208 V HA 0.581 4.701 4.120 -0.000 0.000 0.290 208 V C 0.727 176.782 176.094 -0.065 0.000 1.376 208 V CA 0.690 62.913 62.300 -0.127 0.000 1.083 208 V CB -0.470 31.371 31.823 0.030 0.000 0.911 208 V HN 1.062 nan 8.190 nan 0.000 0.433 209 G N -0.745 107.999 108.800 -0.093 0.000 2.702 209 G HA2 0.726 4.686 3.960 -0.000 0.000 0.296 209 G HA3 0.726 4.686 3.960 -0.000 0.000 0.296 209 G C -1.273 173.630 174.900 0.006 0.000 1.463 209 G CA 0.037 45.148 45.100 0.019 0.000 0.890 209 G HN 0.674 nan 8.290 nan 0.000 0.534 210 K N -0.710 119.680 120.400 -0.017 0.000 2.542 210 K HA 1.014 5.334 4.320 -0.000 0.000 0.259 210 K C -0.014 176.402 176.600 -0.306 0.000 0.932 210 K CA 0.080 56.272 56.287 -0.159 0.000 0.820 210 K CB 1.766 34.203 32.500 -0.106 0.000 1.345 210 K HN 2.530 nan 8.250 nan 0.000 0.432 211 G N -1.160 107.279 108.800 -0.602 0.000 2.427 211 G HA2 0.554 4.513 3.960 -0.000 0.000 0.306 211 G HA3 0.554 4.513 3.960 -0.000 0.000 0.306 211 G C 0.658 175.231 174.900 -0.544 0.000 1.280 211 G CA 0.957 45.706 45.100 -0.585 0.000 0.837 211 G HN 1.353 nan 8.290 nan 0.000 0.482 212 R N -1.243 119.079 120.500 -0.296 0.000 2.189 212 R HA 0.080 4.419 4.340 -0.000 0.000 0.223 212 R C 2.211 178.474 176.300 -0.062 0.000 1.092 212 R CA 2.514 58.545 56.100 -0.113 0.000 0.989 212 R CB -1.640 28.664 30.300 0.007 0.000 0.876 212 R HN 1.152 nan 8.270 nan 0.000 0.457 213 Y N -2.107 118.209 120.300 0.027 0.000 2.509 213 Y HA 0.357 4.907 4.550 -0.000 0.000 0.293 213 Y C 1.234 177.118 175.900 -0.027 0.000 1.133 213 Y CA -0.167 57.943 58.100 0.016 0.000 1.283 213 Y CB -0.197 38.244 38.460 -0.032 0.000 1.001 213 Y HN 0.510 nan 8.280 nan 0.000 0.555 214 G N -0.177 108.441 108.800 -0.302 0.000 2.204 214 G HA2 0.034 3.994 3.960 -0.000 0.000 0.153 214 G HA3 0.034 3.994 3.960 -0.000 0.000 0.153 214 G C -1.311 173.459 174.900 -0.217 0.000 1.295 214 G CA -0.364 44.660 45.100 -0.126 0.000 1.257 214 G HN 0.318 nan 8.290 nan 0.000 0.495 215 E N -1.333 118.895 120.200 0.046 0.000 2.390 215 E HA 0.589 4.939 4.350 -0.000 0.000 0.277 215 E C -1.419 175.333 176.600 0.253 0.000 0.939 215 E CA -0.831 55.656 56.400 0.145 0.000 0.769 215 E CB 3.170 33.017 29.700 0.245 0.000 1.251 215 E HN 0.442 nan 8.360 nan 0.000 0.450 216 V N 1.683 121.732 119.914 0.224 0.000 2.540 216 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 216 V C -1.259 174.901 176.094 0.110 0.000 1.035 216 V CA -0.697 61.710 62.300 0.179 0.000 0.873 216 V CB 1.004 32.899 31.823 0.121 0.000 0.992 216 V HN 0.595 nan 8.190 nan 0.000 0.428 217 W N 2.859 124.118 121.300 -0.068 0.000 2.761 217 W HA 0.646 5.306 4.660 -0.000 0.000 0.340 217 W C 0.182 176.632 176.519 -0.115 0.000 1.072 217 W CA -0.758 56.530 57.345 -0.095 0.000 1.215 217 W CB 1.488 30.843 29.460 -0.175 0.000 1.420 217 W HN 0.378 nan 8.180 nan 0.000 0.519 218 R N 1.639 122.141 120.500 0.004 0.000 2.298 218 R HA 0.611 4.951 4.340 -0.000 0.000 0.310 218 R C 0.123 176.354 176.300 -0.114 0.000 1.068 218 R CA -0.041 55.884 56.100 -0.293 0.000 0.957 218 R CB 0.247 30.235 30.300 -0.520 0.000 1.003 218 R HN 0.722 nan 8.270 nan 0.000 0.454 219 G N 3.681 112.395 108.800 -0.144 0.000 2.533 219 G HA2 0.517 4.477 3.960 -0.000 0.000 0.304 219 G HA3 0.517 4.477 3.960 -0.000 0.000 0.304 219 G C -1.272 173.620 174.900 -0.012 0.000 1.263 219 G CA -0.811 44.267 45.100 -0.035 0.000 0.964 219 G HN 0.474 nan 8.290 nan 0.000 0.479 220 L N 0.541 121.792 121.223 0.046 0.000 2.296 220 L HA 0.554 4.894 4.340 -0.000 0.000 0.286 220 L C -1.158 175.843 176.870 0.217 0.000 1.023 220 L CA -0.757 54.134 54.840 0.085 0.000 0.812 220 L CB 1.936 44.022 42.059 0.045 0.000 1.223 220 L HN 0.609 nan 8.230 nan 0.000 0.421 221 W N 4.090 125.401 121.300 0.018 0.000 2.687 221 W HA 0.363 5.023 4.660 -0.000 0.000 0.328 221 W C -0.180 176.413 176.519 0.122 0.000 1.012 221 W CA -0.963 56.423 57.345 0.068 0.000 1.262 221 W CB 0.292 29.797 29.460 0.075 0.000 1.331 221 W HN 0.585 nan 8.180 nan 0.000 0.433 222 H N 4.451 123.434 119.070 -0.145 0.000 2.506 222 H HA -0.076 4.479 4.556 -0.000 0.000 0.323 222 H C 1.540 176.739 175.328 -0.216 0.000 1.076 222 H CA 2.518 58.410 56.048 -0.261 0.000 1.108 222 H CB -0.705 28.759 29.762 -0.497 0.000 1.569 222 H HN 1.192 nan 8.280 nan 0.000 0.399 223 G N -0.562 108.197 108.800 -0.068 0.000 2.417 223 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.233 223 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.233 223 G C 0.458 175.335 174.900 -0.038 0.000 1.103 223 G CA 0.454 45.523 45.100 -0.053 0.000 0.647 223 G HN 0.607 nan 8.290 nan 0.000 0.512 224 E N 0.791 120.960 120.200 -0.051 0.000 2.345 224 E HA 0.578 4.928 4.350 -0.000 0.000 0.259 224 E C -0.220 176.404 176.600 0.040 0.000 1.117 224 E CA -0.095 56.293 56.400 -0.021 0.000 0.913 224 E CB 1.029 30.694 29.700 -0.058 0.000 1.057 224 E HN 0.188 nan 8.360 nan 0.000 0.432 225 S N 0.814 116.538 115.700 0.041 0.000 2.508 225 S HA 0.387 4.857 4.470 -0.000 0.000 0.284 225 S C -0.486 174.171 174.600 0.094 0.000 1.192 225 S CA -0.805 57.406 58.200 0.019 0.000 1.070 225 S CB 0.941 64.134 63.200 -0.011 0.000 1.004 225 S HN 0.376 nan 8.310 nan 0.000 0.493 226 V N 0.126 120.077 119.914 0.062 0.000 3.040 226 V HA 1.004 5.124 4.120 -0.000 0.000 0.312 226 V C -0.300 175.829 176.094 0.059 0.000 1.115 226 V CA -1.386 60.991 62.300 0.127 0.000 0.998 226 V CB 1.422 33.341 31.823 0.160 0.000 1.042 226 V HN 0.881 nan 8.190 nan 0.000 0.433 227 A N 2.190 125.098 122.820 0.147 0.000 2.290 227 A HA 0.807 5.127 4.320 -0.000 0.000 0.310 227 A C -0.458 177.156 177.584 0.051 0.000 1.202 227 A CA -0.583 51.550 52.037 0.159 0.000 0.837 227 A CB 1.139 20.276 19.000 0.230 0.000 1.139 227 A HN 1.433 nan 8.150 nan 0.000 0.509 228 V N 3.602 123.520 119.914 0.007 0.000 2.325 228 V HA 0.267 4.387 4.120 -0.000 0.000 0.280 228 V C 0.187 176.228 176.094 -0.089 0.000 1.016 228 V CA -0.589 61.638 62.300 -0.122 0.000 0.818 228 V CB 1.114 32.700 31.823 -0.394 0.000 1.019 228 V HN 0.902 nan 8.190 nan 0.000 0.434 229 K N 5.671 126.065 120.400 -0.010 0.000 2.273 229 K HA 0.488 4.808 4.320 -0.000 0.000 0.287 229 K C -0.611 175.988 176.600 -0.003 0.000 1.089 229 K CA -0.378 55.901 56.287 -0.013 0.000 0.909 229 K CB 0.436 32.904 32.500 -0.052 0.000 1.123 229 K HN 0.627 nan 8.250 nan 0.000 0.473 230 I N 5.777 126.311 120.570 -0.060 0.000 2.312 230 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 230 I C -0.162 176.039 176.117 0.139 0.000 1.031 230 I CA -0.585 60.734 61.300 0.032 0.000 1.293 230 I CB 0.434 38.382 38.000 -0.087 0.000 1.403 230 I HN 0.434 nan 8.210 nan 0.000 0.484 231 F N 3.981 124.027 119.950 0.160 0.000 2.375 231 F HA 0.242 4.769 4.527 -0.000 0.000 0.333 231 F C 1.203 177.068 175.800 0.107 0.000 1.104 231 F CA -0.254 57.851 58.000 0.175 0.000 1.149 231 F CB 1.251 40.367 39.000 0.194 0.000 1.190 231 F HN 0.480 nan 8.300 nan 0.000 0.533 232 S N 0.137 115.995 115.700 0.263 0.000 2.632 232 S HA 0.124 4.594 4.470 -0.000 0.000 0.267 232 S C 1.094 175.789 174.600 0.158 0.000 1.276 232 S CA -0.241 58.051 58.200 0.154 0.000 0.998 232 S CB 1.303 64.559 63.200 0.093 0.000 0.953 232 S HN 0.737 nan 8.310 nan 0.000 0.547 233 S N 1.216 116.971 115.700 0.092 0.000 2.400 233 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 233 S C 2.093 176.739 174.600 0.077 0.000 1.025 233 S CA 0.947 59.186 58.200 0.064 0.000 0.993 233 S CB -1.151 62.070 63.200 0.035 0.000 0.808 233 S HN 1.071 nan 8.310 nan 0.000 0.478 234 R N 0.785 121.337 120.500 0.087 0.000 2.316 234 R HA 0.144 4.484 4.340 -0.000 0.000 0.202 234 R C 1.378 177.755 176.300 0.128 0.000 1.029 234 R CA 1.412 57.565 56.100 0.088 0.000 1.018 234 R CB -1.097 29.247 30.300 0.074 0.000 0.888 234 R HN 0.585 nan 8.270 nan 0.000 0.471 235 D N -1.141 119.371 120.400 0.187 0.000 2.599 235 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 235 D C 0.767 177.247 176.300 0.301 0.000 1.313 235 D CA -0.197 53.966 54.000 0.271 0.000 0.815 235 D CB 0.146 41.169 40.800 0.371 0.000 1.077 235 D HN 0.563 nan 8.370 nan 0.000 0.492 236 E N -0.310 120.003 120.200 0.189 0.000 2.171 236 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 236 E C 2.068 178.787 176.600 0.199 0.000 0.997 236 E CA 1.589 58.070 56.400 0.134 0.000 0.810 236 E CB 0.099 29.830 29.700 0.052 0.000 0.738 236 E HN 0.482 nan 8.360 nan 0.000 0.467 237 Q N 0.449 120.353 119.800 0.173 0.000 2.297 237 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 237 Q C 2.074 178.199 176.000 0.209 0.000 0.962 237 Q CA 1.457 57.373 55.803 0.188 0.000 0.879 237 Q CB -0.478 28.333 28.738 0.121 0.000 0.947 237 Q HN 0.143 nan 8.270 nan 0.000 0.462 238 S N -0.717 115.107 115.700 0.206 0.000 2.383 238 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 238 S C 1.566 176.212 174.600 0.077 0.000 1.026 238 S CA 0.900 59.224 58.200 0.207 0.000 0.981 238 S CB -0.453 62.976 63.200 0.382 0.000 0.818 238 S HN 0.880 nan 8.310 nan 0.000 0.472 239 W N 1.461 122.496 121.300 -0.443 0.000 2.358 239 W HA -0.141 4.519 4.660 -0.000 0.000 0.303 239 W C 1.756 178.150 176.519 -0.209 0.000 1.208 239 W CA 0.996 57.865 57.345 -0.793 0.000 1.274 239 W CB -0.484 28.286 29.460 -1.150 0.000 1.138 239 W HN 0.257 nan 8.180 nan 0.000 0.515 240 F N 1.758 121.652 119.950 -0.092 0.000 2.102 240 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 240 F C 2.627 178.239 175.800 -0.313 0.000 1.105 240 F CA 2.447 60.290 58.000 -0.262 0.000 1.239 240 F CB -0.906 38.112 39.000 0.029 0.000 0.991 240 F HN -0.182 nan 8.300 nan 0.000 0.474 241 R N 0.817 121.231 120.500 -0.144 0.000 2.081 241 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 241 R C 2.228 178.333 176.300 -0.325 0.000 1.131 241 R CA 2.081 58.042 56.100 -0.232 0.000 0.960 241 R CB -0.828 29.428 30.300 -0.073 0.000 0.856 241 R HN 0.482 nan 8.270 nan 0.000 0.436 242 E N -1.379 118.660 120.200 -0.268 0.000 2.106 242 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 242 E C 1.382 177.795 176.600 -0.312 0.000 0.984 242 E CA 1.621 57.882 56.400 -0.232 0.000 0.806 242 E CB 0.045 29.747 29.700 0.004 0.000 0.750 242 E HN 0.355 nan 8.360 nan 0.000 0.458 243 T N 0.230 114.471 114.554 -0.521 0.000 2.777 243 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 243 T C 1.983 176.357 174.700 -0.543 0.000 1.040 243 T CA 1.715 63.459 62.100 -0.595 0.000 1.141 243 T CB -0.433 67.832 68.868 -1.005 0.000 0.868 243 T HN 0.461 nan 8.240 nan 0.000 0.444 244 E N 1.366 121.190 120.200 -0.628 0.000 2.038 244 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 244 E C 2.053 178.417 176.600 -0.393 0.000 1.000 244 E CA 1.498 57.581 56.400 -0.528 0.000 0.803 244 E CB -1.009 28.336 29.700 -0.593 0.000 0.750 244 E HN 0.632 nan 8.360 nan 0.000 0.448 245 I N -0.872 119.459 120.570 -0.398 0.000 2.208 245 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 245 I C 2.666 178.551 176.117 -0.385 0.000 1.097 245 I CA 1.534 62.610 61.300 -0.375 0.000 1.363 245 I CB -0.263 37.481 38.000 -0.426 0.000 1.051 245 I HN 0.300 nan 8.210 nan 0.000 0.413 246 Y N 0.950 120.960 120.300 -0.483 0.000 2.293 246 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 246 Y C 2.232 177.766 175.900 -0.610 0.000 1.137 246 Y CA 1.463 59.155 58.100 -0.680 0.000 1.202 246 Y CB -0.741 36.907 38.460 -1.355 0.000 0.990 246 Y HN 0.244 nan 8.280 nan 0.000 0.537 247 N N -1.876 116.608 118.700 -0.359 0.000 2.457 247 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 247 N C 1.358 176.790 175.510 -0.130 0.000 1.050 247 N CA 1.316 54.248 53.050 -0.198 0.000 0.906 247 N CB 0.097 38.482 38.487 -0.169 0.000 0.968 247 N HN 0.125 nan 8.380 nan 0.000 0.445 248 T N -0.690 113.768 114.554 -0.160 0.000 2.999 248 T HA 0.209 4.559 4.350 -0.000 0.000 0.247 248 T C 0.228 174.867 174.700 -0.101 0.000 1.012 248 T CA 0.128 62.152 62.100 -0.127 0.000 1.048 248 T CB 0.754 69.526 68.868 -0.160 0.000 1.020 248 T HN -0.188 nan 8.240 nan 0.000 0.478 249 V N 2.854 122.700 119.914 -0.113 0.000 2.459 249 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 249 V C -0.561 175.512 176.094 -0.034 0.000 1.029 249 V CA -0.987 61.260 62.300 -0.088 0.000 0.874 249 V CB 1.676 33.421 31.823 -0.130 0.000 0.985 249 V HN 0.184 nan 8.190 nan 0.000 0.438 250 L N 5.277 126.498 121.223 -0.003 0.000 2.536 250 L HA 0.183 4.523 4.340 -0.000 0.000 0.282 250 L C 0.542 177.467 176.870 0.091 0.000 1.174 250 L CA 0.756 55.624 54.840 0.047 0.000 0.989 250 L CB 0.237 42.325 42.059 0.048 0.000 1.311 250 L HN 0.629 nan 8.230 nan 0.000 0.455 251 L N 1.868 123.171 121.223 0.133 0.000 2.920 251 L HA 0.300 4.640 4.340 -0.000 0.000 0.257 251 L C 1.118 178.163 176.870 0.292 0.000 1.150 251 L CA 0.114 55.083 54.840 0.215 0.000 0.959 251 L CB -0.207 41.926 42.059 0.122 0.000 1.321 251 L HN 0.429 nan 8.230 nan 0.000 0.555 252 R N 1.201 121.833 120.500 0.221 0.000 2.500 252 R HA -0.027 4.313 4.340 -0.000 0.000 0.281 252 R C -0.927 175.476 176.300 0.173 0.000 0.953 252 R CA 0.862 57.077 56.100 0.192 0.000 1.108 252 R CB -0.259 30.128 30.300 0.145 0.000 0.901 252 R HN 0.306 nan 8.270 nan 0.000 0.410 253 H N 2.501 121.572 119.070 0.002 0.000 3.121 253 H HA 0.027 4.583 4.556 -0.000 0.000 0.337 253 H C -0.236 175.076 175.328 -0.028 0.000 1.198 253 H CA -0.561 55.411 56.048 -0.128 0.000 1.274 253 H CB 1.357 30.859 29.762 -0.433 0.000 1.954 253 H HN 0.568 nan 8.280 nan 0.000 0.531 254 D N 2.212 122.528 120.400 -0.139 0.000 2.158 254 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 254 D C 0.470 176.869 176.300 0.166 0.000 0.995 254 D CA 1.496 55.499 54.000 0.004 0.000 0.846 254 D CB 0.124 40.858 40.800 -0.110 0.000 0.941 254 D HN 0.515 nan 8.370 nan 0.000 0.456 255 N N -0.590 118.359 118.700 0.415 0.000 2.320 255 N HA 0.262 5.002 4.740 -0.000 0.000 0.237 255 N C -0.369 175.242 175.510 0.169 0.000 1.129 255 N CA -0.033 53.161 53.050 0.239 0.000 0.854 255 N CB 0.966 39.577 38.487 0.206 0.000 1.083 255 N HN 0.105 nan 8.380 nan 0.000 0.504 256 I N 0.801 121.495 120.570 0.206 0.000 2.582 256 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 256 I C -0.805 175.460 176.117 0.246 0.000 1.066 256 I CA -1.226 60.197 61.300 0.206 0.000 1.053 256 I CB 2.240 40.363 38.000 0.204 0.000 1.241 256 I HN -0.061 nan 8.210 nan 0.000 0.421 257 L N 5.498 126.880 121.223 0.265 0.000 2.540 257 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 257 L C 0.697 177.685 176.870 0.198 0.000 1.212 257 L CA 0.547 55.550 54.840 0.271 0.000 0.893 257 L CB 0.398 42.615 42.059 0.263 0.000 1.138 257 L HN 0.680 nan 8.230 nan 0.000 0.491 258 G N 4.893 113.722 108.800 0.049 0.000 2.378 258 G HA2 0.192 4.152 3.960 -0.000 0.000 0.255 258 G HA3 0.192 4.152 3.960 -0.000 0.000 0.255 258 G C -0.783 173.866 174.900 -0.419 0.000 1.270 258 G CA -0.463 44.462 45.100 -0.291 0.000 0.876 258 G HN 0.661 nan 8.290 nan 0.000 0.521 259 F N 2.783 122.417 119.950 -0.526 0.000 2.394 259 F HA 0.553 5.080 4.527 -0.000 0.000 0.340 259 F C 0.829 176.411 175.800 -0.362 0.000 1.105 259 F CA -0.847 56.773 58.000 -0.632 0.000 1.124 259 F CB 1.080 39.528 39.000 -0.919 0.000 1.145 259 F HN 0.309 nan 8.300 nan 0.000 0.505 260 I N 3.396 123.391 120.570 -0.957 0.000 3.366 260 I HA 0.417 4.587 4.170 -0.000 0.000 0.267 260 I C 0.349 175.854 176.117 -1.020 0.000 1.149 260 I CA 0.085 60.955 61.300 -0.716 0.000 1.436 260 I CB 0.350 38.122 38.000 -0.380 0.000 1.379 260 I HN 0.645 nan 8.210 nan 0.000 0.460 261 A N -0.215 121.890 122.820 -1.192 0.000 2.599 261 A HA 0.720 5.040 4.320 -0.000 0.000 0.290 261 A C -1.173 176.220 177.584 -0.319 0.000 1.101 261 A CA -0.335 51.270 52.037 -0.719 0.000 0.674 261 A CB 1.789 20.567 19.000 -0.371 0.000 1.277 261 A HN -0.047 nan 8.150 nan 0.000 0.419 262 S N -0.929 114.820 115.700 0.082 0.000 2.571 262 S HA 0.728 5.198 4.470 -0.000 0.000 0.284 262 S C -0.917 173.872 174.600 0.315 0.000 1.128 262 S CA 0.692 59.083 58.200 0.317 0.000 0.970 262 S CB 1.260 64.646 63.200 0.310 0.000 1.039 262 S HN 1.855 nan 8.310 nan 0.000 0.485 263 D N 2.938 123.590 120.400 0.419 0.000 2.756 263 D HA 0.634 5.274 4.640 -0.000 0.000 0.226 263 D C -0.805 175.588 176.300 0.154 0.000 1.186 263 D CA -0.564 53.567 54.000 0.220 0.000 0.845 263 D CB 1.734 42.541 40.800 0.011 0.000 1.610 263 D HN 0.646 nan 8.370 nan 0.000 0.465 264 M N 1.672 121.280 119.600 0.014 0.000 2.209 264 M HA 0.567 5.047 4.480 -0.000 0.000 0.355 264 M C -0.294 175.845 176.300 -0.268 0.000 1.171 264 M CA -0.151 55.041 55.300 -0.179 0.000 1.069 264 M CB 1.611 34.136 32.600 -0.124 0.000 1.622 264 M HN 0.625 nan 8.290 nan 0.000 0.459 265 T N 2.028 116.338 114.554 -0.408 0.000 2.812 265 T HA 0.829 5.179 4.350 -0.000 0.000 0.294 265 T C -1.329 173.164 174.700 -0.346 0.000 1.159 265 T CA -0.354 61.465 62.100 -0.468 0.000 1.008 265 T CB 1.722 70.080 68.868 -0.850 0.000 1.289 265 T HN 0.801 nan 8.240 nan 0.000 0.514 273 L N 0.075 121.221 121.223 -0.128 0.000 2.287 273 L HA 0.802 5.142 4.340 -0.000 0.000 0.287 273 L C -1.237 175.769 176.870 0.226 0.000 1.022 273 L CA -0.357 54.218 54.840 -0.443 0.000 0.814 273 L CB -0.038 41.306 42.059 -1.193 0.000 1.217 273 L HN 0.508 nan 8.230 nan 0.000 0.420 274 W N 3.358 124.683 121.300 0.042 0.000 2.606 274 W HA 0.825 5.485 4.660 -0.000 0.000 0.332 274 W C -0.443 176.400 176.519 0.539 0.000 1.052 274 W CA -1.396 56.119 57.345 0.284 0.000 1.223 274 W CB 1.937 31.474 29.460 0.129 0.000 1.383 274 W HN 0.540 nan 8.180 nan 0.000 0.524 275 L N 5.279 126.921 121.223 0.698 0.000 2.376 275 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 275 L C -1.244 175.777 176.870 0.252 0.000 0.987 275 L CA -0.762 54.394 54.840 0.527 0.000 0.828 275 L CB 1.163 43.632 42.059 0.683 0.000 1.249 275 L HN 0.383 nan 8.230 nan 0.000 0.409 276 I N 4.592 125.211 120.570 0.081 0.000 2.354 276 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 276 I C 0.465 176.479 176.117 -0.172 0.000 0.989 276 I CA -0.045 61.223 61.300 -0.054 0.000 1.188 276 I CB 2.092 40.021 38.000 -0.118 0.000 1.342 276 I HN 0.671 nan 8.210 nan 0.000 0.457 277 T N 0.355 114.859 114.554 -0.083 0.000 2.804 277 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 277 T C -0.243 174.460 174.700 0.006 0.000 1.099 277 T CA -0.911 61.119 62.100 -0.117 0.000 1.011 277 T CB 0.759 69.598 68.868 -0.048 0.000 1.291 277 T HN 0.492 nan 8.240 nan 0.000 0.523 278 H N -0.590 118.462 119.070 -0.031 0.000 2.929 278 H HA 0.249 4.805 4.556 -0.000 0.000 0.358 278 H C -1.080 174.155 175.328 -0.156 0.000 1.111 278 H CA -0.088 55.908 56.048 -0.086 0.000 1.409 278 H CB 0.288 29.968 29.762 -0.136 0.000 1.373 278 H HN 0.543 nan 8.280 nan 0.000 0.610 279 Y N 1.377 121.559 120.300 -0.197 0.000 2.352 279 Y HA 0.236 4.786 4.550 -0.000 0.000 0.339 279 Y C -0.911 174.745 175.900 -0.407 0.000 0.992 279 Y CA -0.922 57.043 58.100 -0.225 0.000 1.100 279 Y CB 0.811 39.226 38.460 -0.076 0.000 1.192 279 Y HN 0.621 nan 8.280 nan 0.000 0.458 280 H N 4.503 123.208 119.070 -0.608 0.000 2.646 280 H HA 0.253 4.809 4.556 -0.000 0.000 0.328 280 H C 0.537 175.408 175.328 -0.761 0.000 0.998 280 H CA -0.580 55.164 56.048 -0.507 0.000 1.225 280 H CB 1.626 31.241 29.762 -0.244 0.000 1.457 280 H HN 0.797 nan 8.280 nan 0.000 0.505 281 E N 1.603 121.525 120.200 -0.465 0.000 2.085 281 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 281 E C 0.808 177.338 176.600 -0.117 0.000 0.994 281 E CA 1.166 57.392 56.400 -0.290 0.000 0.801 281 E CB 0.047 29.666 29.700 -0.136 0.000 0.743 281 E HN 0.736 nan 8.360 nan 0.000 0.453 282 H N -0.226 118.808 119.070 -0.060 0.000 2.518 282 H HA -0.017 4.539 4.556 -0.000 0.000 0.289 282 H C 1.261 176.595 175.328 0.009 0.000 1.051 282 H CA 0.022 56.080 56.048 0.017 0.000 1.280 282 H CB 0.089 29.843 29.762 -0.013 0.000 1.380 282 H HN 0.275 nan 8.280 nan 0.000 0.566 283 G N 0.179 109.002 108.800 0.040 0.000 2.593 283 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 283 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 283 G C 0.128 175.045 174.900 0.030 0.000 1.312 283 G CA -0.127 44.984 45.100 0.018 0.000 0.896 283 G HN 0.545 nan 8.290 nan 0.000 0.574 284 S N -0.684 115.041 115.700 0.042 0.000 2.624 284 S HA 0.495 4.965 4.470 -0.000 0.000 0.263 284 S C 1.506 176.140 174.600 0.056 0.000 1.287 284 S CA 0.301 58.520 58.200 0.030 0.000 0.990 284 S CB 1.507 64.728 63.200 0.037 0.000 0.950 284 S HN 1.762 nan 8.310 nan 0.000 0.561 285 L N 0.621 121.858 121.223 0.024 0.000 2.083 285 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 285 L C 2.113 179.029 176.870 0.077 0.000 1.083 285 L CA 1.765 56.633 54.840 0.046 0.000 0.752 285 L CB -1.446 40.614 42.059 0.002 0.000 0.899 285 L HN 0.869 nan 8.230 nan 0.000 0.433 286 Y N 0.589 120.853 120.300 -0.061 0.000 2.053 286 Y HA -0.338 4.212 4.550 -0.000 0.000 0.277 286 Y C 2.381 178.143 175.900 -0.229 0.000 1.159 286 Y CA 2.356 60.360 58.100 -0.160 0.000 1.125 286 Y CB -0.370 38.035 38.460 -0.093 0.000 0.969 286 Y HN 0.330 nan 8.280 nan 0.000 0.492 287 D N -0.488 119.953 120.400 0.068 0.000 2.104 287 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 287 D C 2.070 178.329 176.300 -0.069 0.000 0.994 287 D CA 1.717 55.716 54.000 -0.003 0.000 0.830 287 D CB -0.775 40.081 40.800 0.094 0.000 0.959 287 D HN 0.406 nan 8.370 nan 0.000 0.452 288 F N 1.597 121.453 119.950 -0.157 0.000 2.102 288 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 288 F C 2.272 177.941 175.800 -0.218 0.000 1.105 288 F CA 1.012 58.904 58.000 -0.181 0.000 1.239 288 F CB -0.313 38.588 39.000 -0.164 0.000 0.991 288 F HN -0.135 nan 8.300 nan 0.000 0.474 289 L N -0.191 120.941 121.223 -0.152 0.000 2.265 289 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 289 L C 2.309 178.944 176.870 -0.392 0.000 1.117 289 L CA 1.135 55.824 54.840 -0.251 0.000 0.782 289 L CB -0.744 41.244 42.059 -0.118 0.000 0.914 289 L HN 0.282 nan 8.230 nan 0.000 0.441 290 Q N 0.431 119.912 119.800 -0.532 0.000 2.046 290 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 290 Q C 2.572 178.398 176.000 -0.291 0.000 0.975 290 Q CA 2.742 58.258 55.803 -0.478 0.000 0.836 290 Q CB -0.022 28.433 28.738 -0.472 0.000 0.896 290 Q HN 0.414 nan 8.270 nan 0.000 0.428 291 R N -0.078 120.243 120.500 -0.298 0.000 2.128 291 R HA 0.159 4.499 4.340 -0.000 0.000 0.211 291 R C 1.058 177.173 176.300 -0.309 0.000 1.067 291 R CA 1.179 57.127 56.100 -0.255 0.000 1.010 291 R CB -0.628 29.539 30.300 -0.222 0.000 0.922 291 R HN 0.380 nan 8.270 nan 0.000 0.457 292 Q N 1.139 120.651 119.800 -0.479 0.000 2.245 292 Q HA 0.414 4.754 4.340 -0.000 0.000 0.256 292 Q C -0.360 175.401 176.000 -0.399 0.000 0.942 292 Q CA -0.001 55.477 55.803 -0.542 0.000 0.896 292 Q CB 1.910 30.006 28.738 -1.070 0.000 1.272 292 Q HN 0.434 nan 8.270 nan 0.000 0.442 293 T N 1.162 115.553 114.554 -0.271 0.000 2.929 293 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 293 T C -0.278 174.334 174.700 -0.147 0.000 1.014 293 T CA -0.872 61.120 62.100 -0.181 0.000 1.051 293 T CB 0.543 69.332 68.868 -0.131 0.000 1.028 293 T HN 0.532 nan 8.240 nan 0.000 0.485 294 L N 1.619 122.784 121.223 -0.096 0.000 2.325 294 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 294 L C 0.569 177.422 176.870 -0.028 0.000 1.004 294 L CA -0.996 53.818 54.840 -0.044 0.000 0.823 294 L CB 1.544 43.593 42.059 -0.017 0.000 1.236 294 L HN 0.729 nan 8.230 nan 0.000 0.415 295 E N 3.577 123.775 120.200 -0.004 0.000 2.415 295 E HA 0.035 4.385 4.350 -0.000 0.000 0.262 295 E C -1.544 175.073 176.600 0.029 0.000 1.038 295 E CA -1.468 54.940 56.400 0.015 0.000 0.921 295 E CB 1.243 30.966 29.700 0.039 0.000 0.950 295 E HN 0.356 nan 8.360 nan 0.000 0.438 296 P HA -0.223 nan 4.420 nan 0.000 0.216 296 P C 0.982 178.325 177.300 0.071 0.000 1.154 296 P CA 1.417 64.536 63.100 0.033 0.000 0.865 296 P CB 0.089 31.806 31.700 0.029 0.000 0.789 297 H N -0.727 118.340 119.070 -0.006 0.000 2.352 297 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 297 H C 1.736 177.068 175.328 0.006 0.000 1.097 297 H CA 1.434 57.483 56.048 0.000 0.000 1.311 297 H CB -0.940 28.822 29.762 0.001 0.000 1.377 297 H HN -0.061 nan 8.280 nan 0.000 0.504 298 L N 0.162 121.377 121.223 -0.014 0.000 2.109 298 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 298 L C 2.440 179.282 176.870 -0.048 0.000 1.086 298 L CA 1.847 56.652 54.840 -0.059 0.000 0.760 298 L CB -1.338 40.740 42.059 0.031 0.000 0.910 298 L HN 0.324 nan 8.230 nan 0.000 0.437 299 A N -0.344 122.464 122.820 -0.019 0.000 1.892 299 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 299 A C 2.533 180.097 177.584 -0.034 0.000 1.188 299 A CA 3.157 55.182 52.037 -0.019 0.000 0.631 299 A CB -1.581 17.406 19.000 -0.022 0.000 0.822 299 A HN 0.593 nan 8.150 nan 0.000 0.447 300 L N -0.444 120.750 121.223 -0.048 0.000 2.156 300 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 300 L C 2.645 179.472 176.870 -0.072 0.000 1.095 300 L CA 2.577 57.390 54.840 -0.044 0.000 0.770 300 L CB -1.545 40.498 42.059 -0.027 0.000 0.914 300 L HN 0.646 nan 8.230 nan 0.000 0.439 301 R N -0.571 119.843 120.500 -0.144 0.000 2.066 301 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 301 R C 2.300 178.554 176.300 -0.077 0.000 1.131 301 R CA 1.551 57.564 56.100 -0.145 0.000 0.955 301 R CB -0.388 29.782 30.300 -0.217 0.000 0.851 301 R HN 0.655 nan 8.270 nan 0.000 0.432 302 L N 0.225 121.407 121.223 -0.068 0.000 2.046 302 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 302 L C 2.767 179.637 176.870 0.001 0.000 1.077 302 L CA 1.328 56.139 54.840 -0.049 0.000 0.747 302 L CB -0.655 41.374 42.059 -0.048 0.000 0.896 302 L HN 0.312 nan 8.230 nan 0.000 0.432 303 A N -0.426 122.400 122.820 0.010 0.000 1.902 303 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 303 A C 2.428 180.092 177.584 0.134 0.000 1.181 303 A CA 1.917 53.994 52.037 0.066 0.000 0.623 303 A CB -0.912 18.116 19.000 0.046 0.000 0.818 303 A HN 0.200 nan 8.150 nan 0.000 0.443 304 V N 0.795 120.749 119.914 0.068 0.000 2.358 304 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 304 V C 2.866 179.001 176.094 0.070 0.000 1.047 304 V CA 2.897 65.234 62.300 0.062 0.000 1.035 304 V CB -0.482 31.355 31.823 0.022 0.000 0.658 304 V HN 0.795 nan 8.190 nan 0.000 0.452 305 S N 0.725 116.457 115.700 0.053 0.000 2.383 305 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 305 S C 2.154 176.814 174.600 0.100 0.000 1.026 305 S CA 1.329 59.564 58.200 0.058 0.000 0.981 305 S CB -0.755 62.455 63.200 0.017 0.000 0.818 305 S HN 0.802 nan 8.310 nan 0.000 0.472 306 A N 2.456 125.362 122.820 0.144 0.000 1.883 306 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 306 A C 2.578 180.337 177.584 0.293 0.000 1.186 306 A CA 1.958 54.151 52.037 0.259 0.000 0.624 306 A CB -1.580 17.609 19.000 0.315 0.000 0.822 306 A HN 0.894 nan 8.150 nan 0.000 0.444 307 A N -1.024 121.954 122.820 0.264 0.000 1.940 307 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 307 A C 2.308 179.850 177.584 -0.071 0.000 1.176 307 A CA 1.750 53.770 52.037 -0.028 0.000 0.631 307 A CB -1.298 17.670 19.000 -0.053 0.000 0.814 307 A HN 0.619 nan 8.150 nan 0.000 0.446 308 C N -1.114 118.195 119.300 0.015 0.000 2.432 308 C HA 0.012 4.471 4.460 -0.000 0.000 0.277 308 C C 3.024 177.986 174.990 -0.048 0.000 1.249 308 C CA 0.551 59.583 59.018 0.023 0.000 1.725 308 C CB -1.661 26.146 27.740 0.112 0.000 2.028 308 C HN 0.706 nan 8.230 nan 0.000 0.477 309 G N 0.383 109.168 108.800 -0.026 0.000 2.514 309 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 309 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 309 G C 1.497 176.359 174.900 -0.063 0.000 1.198 309 G CA 1.206 46.269 45.100 -0.061 0.000 0.780 309 G HN 0.432 nan 8.290 nan 0.000 0.565 310 L N 1.373 122.536 121.223 -0.100 0.000 2.046 310 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 310 L C 3.168 179.810 176.870 -0.381 0.000 1.077 310 L CA 2.080 56.741 54.840 -0.297 0.000 0.747 310 L CB -0.722 41.010 42.059 -0.545 0.000 0.896 310 L HN 0.278 nan 8.230 nan 0.000 0.432 311 A N -1.629 121.027 122.820 -0.274 0.000 1.908 311 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 311 A C 2.407 179.950 177.584 -0.067 0.000 1.181 311 A CA 1.858 53.791 52.037 -0.173 0.000 0.627 311 A CB -1.061 17.874 19.000 -0.108 0.000 0.818 311 A HN 0.709 nan 8.150 nan 0.000 0.445 312 H N -0.205 118.763 119.070 -0.171 0.000 2.357 312 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 312 H C 1.958 177.233 175.328 -0.089 0.000 1.082 312 H CA 1.648 57.597 56.048 -0.166 0.000 1.342 312 H CB -0.121 29.388 29.762 -0.421 0.000 1.389 312 H HN 0.423 nan 8.280 nan 0.000 0.511 313 L N -0.190 120.980 121.223 -0.088 0.000 2.012 313 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 313 L C 2.649 179.563 176.870 0.073 0.000 1.073 313 L CA 1.502 56.327 54.840 -0.025 0.000 0.748 313 L CB -0.625 41.501 42.059 0.111 0.000 0.891 313 L HN 0.457 nan 8.230 nan 0.000 0.431 314 H N -1.802 117.227 119.070 -0.068 0.000 2.395 314 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 314 H C 0.724 176.034 175.328 -0.030 0.000 1.070 314 H CA 0.091 56.129 56.048 -0.016 0.000 1.356 314 H CB 0.459 30.186 29.762 -0.059 0.000 1.401 314 H HN 0.035 nan 8.280 nan 0.000 0.524 315 V N 2.480 122.407 119.914 0.021 0.000 2.488 315 V HA -0.000 4.120 4.120 -0.000 0.000 0.277 315 V C -0.010 175.979 176.094 -0.175 0.000 1.046 315 V CA -0.272 61.987 62.300 -0.067 0.000 0.986 315 V CB 1.121 32.904 31.823 -0.067 0.000 0.989 315 V HN 0.309 nan 8.190 nan 0.000 0.475 316 E N 6.229 126.279 120.200 -0.250 0.000 2.324 316 E HA 0.297 4.647 4.350 -0.000 0.000 0.271 316 E C -0.563 175.728 176.600 -0.515 0.000 1.028 316 E CA -0.259 55.895 56.400 -0.411 0.000 0.890 316 E CB 0.648 30.010 29.700 -0.563 0.000 1.004 316 E HN 0.693 nan 8.360 nan 0.000 0.431 317 I N 3.837 124.174 120.570 -0.387 0.000 2.676 317 I HA 0.346 4.516 4.170 -0.000 0.000 0.309 317 I C -0.385 175.575 176.117 -0.262 0.000 0.990 317 I CA -0.824 60.302 61.300 -0.289 0.000 1.168 317 I CB 0.818 38.755 38.000 -0.105 0.000 1.343 317 I HN 0.453 nan 8.210 nan 0.000 0.482 318 F N 1.444 121.378 119.950 -0.027 0.000 2.575 318 F HA 0.797 5.324 4.527 -0.000 0.000 0.330 318 F C 0.686 176.473 175.800 -0.022 0.000 1.056 318 F CA -0.920 57.060 58.000 -0.033 0.000 0.964 318 F CB 1.585 40.567 39.000 -0.030 0.000 1.258 318 F HN 0.659 nan 8.300 nan 0.000 0.484 319 G N 0.369 109.295 108.800 0.211 0.000 2.781 319 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.683 319 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.683 319 G C 0.631 175.570 174.900 0.065 0.000 1.390 319 G CA -0.227 44.925 45.100 0.088 0.000 0.850 319 G HN 1.224 nan 8.290 nan 0.000 0.557 320 T N -2.530 112.046 114.554 0.036 0.000 2.897 320 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 320 T C 1.541 176.259 174.700 0.030 0.000 1.084 320 T CA 2.202 64.318 62.100 0.026 0.000 1.123 320 T CB -0.043 68.835 68.868 0.015 0.000 0.865 320 T HN 0.591 nan 8.240 nan 0.000 0.496 321 Q N 1.459 121.283 119.800 0.039 0.000 2.228 321 Q HA 0.396 4.736 4.340 -0.000 0.000 0.211 321 Q C 0.958 176.985 176.000 0.046 0.000 0.890 321 Q CA -0.011 55.818 55.803 0.042 0.000 0.953 321 Q CB 0.108 28.873 28.738 0.045 0.000 1.053 321 Q HN 0.718 nan 8.270 nan 0.000 0.471 322 G N 0.010 108.834 108.800 0.040 0.000 2.532 322 G HA2 0.656 4.616 3.960 -0.000 0.000 0.291 322 G HA3 0.656 4.616 3.960 -0.000 0.000 0.291 322 G C -0.815 174.077 174.900 -0.013 0.000 1.349 322 G CA -0.013 45.102 45.100 0.025 0.000 1.038 322 G HN 0.243 nan 8.290 nan 0.000 0.518 323 K N 0.006 120.365 120.400 -0.069 0.000 2.562 323 K HA 0.763 5.083 4.320 -0.000 0.000 0.267 323 K C -3.127 173.374 176.600 -0.164 0.000 0.938 323 K CA -1.344 54.878 56.287 -0.109 0.000 0.840 323 K CB 1.579 34.001 32.500 -0.130 0.000 1.390 323 K HN 0.573 nan 8.250 nan 0.000 0.428 324 P HA 0.481 nan 4.420 nan 0.000 0.276 324 P C -0.202 176.958 177.300 -0.233 0.000 1.261 324 P CA -0.185 62.785 63.100 -0.216 0.000 0.800 324 P CB 0.956 32.529 31.700 -0.211 0.000 1.066 325 A N 1.292 123.939 122.820 -0.287 0.000 2.440 325 A HA 0.443 4.763 4.320 -0.000 0.000 0.251 325 A C 0.179 177.714 177.584 -0.082 0.000 1.089 325 A CA -0.078 51.850 52.037 -0.182 0.000 0.779 325 A CB -0.833 18.040 19.000 -0.212 0.000 1.022 325 A HN 0.427 nan 8.150 nan 0.000 0.492 326 I N 1.476 122.120 120.570 0.124 0.000 2.498 326 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 326 I C 0.291 176.559 176.117 0.251 0.000 1.032 326 I CA -0.325 61.072 61.300 0.162 0.000 1.073 326 I CB 2.175 40.184 38.000 0.016 0.000 1.251 326 I HN 0.677 nan 8.210 nan 0.000 0.426 327 A N 4.164 127.106 122.820 0.204 0.000 2.330 327 A HA 0.410 4.729 4.320 -0.000 0.000 0.327 327 A C 0.430 178.083 177.584 0.115 0.000 1.155 327 A CA -0.429 51.639 52.037 0.051 0.000 0.803 327 A CB 0.666 19.531 19.000 -0.224 0.000 1.208 327 A HN 0.900 nan 8.150 nan 0.000 0.477 328 H N 2.239 121.393 119.070 0.139 0.000 2.284 328 H HA -0.034 4.522 4.556 -0.000 0.000 0.304 328 H C 1.937 177.333 175.328 0.114 0.000 1.069 328 H CA 3.035 59.169 56.048 0.145 0.000 1.327 328 H CB 0.300 30.213 29.762 0.252 0.000 1.387 328 H HN 1.302 nan 8.280 nan 0.000 0.498 329 R N 0.208 120.914 120.500 0.343 0.000 3.840 329 R HA -0.184 4.156 4.340 -0.000 0.000 0.464 329 R C 0.473 176.968 176.300 0.326 0.000 0.986 329 R CA 1.787 58.044 56.100 0.263 0.000 1.305 329 R CB -2.951 27.407 30.300 0.097 0.000 1.950 329 R HN 0.528 nan 8.270 nan 0.000 0.526 330 D N -1.768 118.956 120.400 0.540 0.000 3.100 330 D HA 0.361 5.001 4.640 -0.000 0.000 0.350 330 D C -0.870 175.561 176.300 0.218 0.000 1.310 330 D CA -0.487 53.739 54.000 0.377 0.000 0.741 330 D CB -0.376 40.592 40.800 0.280 0.000 1.248 330 D HN 0.440 nan 8.370 nan 0.000 0.527 331 F N 2.613 122.547 119.950 -0.027 0.000 2.472 331 F HA 0.351 4.878 4.527 -0.000 0.000 0.364 331 F C 0.340 175.971 175.800 -0.282 0.000 1.090 331 F CA 0.195 58.016 58.000 -0.298 0.000 1.188 331 F CB 0.209 39.129 39.000 -0.132 0.000 1.105 331 F HN 0.003 nan 8.300 nan 0.000 0.536 332 K N 1.695 121.585 120.400 -0.850 0.000 2.615 332 K HA 0.327 4.647 4.320 -0.000 0.000 0.291 332 K C -0.069 176.147 176.600 -0.641 0.000 1.017 332 K CA -0.276 55.479 56.287 -0.886 0.000 0.882 332 K CB 1.120 32.959 32.500 -1.103 0.000 1.522 332 K HN 0.355 nan 8.250 nan 0.000 0.412 333 S N 0.076 115.596 115.700 -0.299 0.000 2.447 333 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 333 S C 1.600 176.156 174.600 -0.073 0.000 1.006 333 S CA 0.502 58.644 58.200 -0.096 0.000 0.957 333 S CB -0.373 62.936 63.200 0.181 0.000 0.773 333 S HN 0.604 nan 8.310 nan 0.000 0.507 334 R N 1.292 121.723 120.500 -0.115 0.000 2.189 334 R HA 0.176 4.516 4.340 -0.000 0.000 0.218 334 R C 0.589 176.793 176.300 -0.161 0.000 1.074 334 R CA 0.746 56.769 56.100 -0.129 0.000 0.991 334 R CB -0.152 30.030 30.300 -0.195 0.000 0.883 334 R HN 0.355 nan 8.270 nan 0.000 0.457 335 N N -0.095 118.462 118.700 -0.237 0.000 2.251 335 N HA 0.081 4.821 4.740 -0.000 0.000 0.217 335 N C -1.082 174.302 175.510 -0.211 0.000 1.124 335 N CA 0.207 53.138 53.050 -0.198 0.000 0.843 335 N CB 1.238 39.615 38.487 -0.184 0.000 1.024 335 N HN -0.124 nan 8.380 nan 0.000 0.501 336 V N 1.519 121.304 119.914 -0.215 0.000 2.487 336 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 336 V C -0.024 176.017 176.094 -0.089 0.000 1.028 336 V CA -0.764 61.442 62.300 -0.157 0.000 0.860 336 V CB 2.285 33.979 31.823 -0.215 0.000 0.991 336 V HN -0.034 nan 8.190 nan 0.000 0.427 337 L N 4.391 125.576 121.223 -0.065 0.000 2.344 337 L HA 0.668 5.008 4.340 -0.000 0.000 0.272 337 L C -0.460 176.310 176.870 -0.167 0.000 1.035 337 L CA -0.765 54.029 54.840 -0.076 0.000 0.807 337 L CB 2.074 44.130 42.059 -0.004 0.000 1.237 337 L HN 0.363 nan 8.230 nan 0.000 0.442 338 V N 2.209 122.006 119.914 -0.194 0.000 2.370 338 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 338 V C 0.098 176.035 176.094 -0.261 0.000 1.023 338 V CA -0.899 61.224 62.300 -0.296 0.000 0.857 338 V CB 1.300 32.803 31.823 -0.533 0.000 0.985 338 V HN 0.650 nan 8.190 nan 0.000 0.443 339 K N 2.262 122.471 120.400 -0.318 0.000 2.117 339 K HA 0.344 4.664 4.320 -0.000 0.000 0.240 339 K C 1.352 177.880 176.600 -0.121 0.000 1.031 339 K CA -0.314 55.793 56.287 -0.299 0.000 0.909 339 K CB 0.483 32.794 32.500 -0.314 0.000 1.097 339 K HN 0.576 nan 8.250 nan 0.000 0.492 340 S N 1.212 116.854 115.700 -0.097 0.000 2.374 340 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 340 S C 1.142 175.734 174.600 -0.012 0.000 1.037 340 S CA 1.952 60.104 58.200 -0.080 0.000 1.024 340 S CB -0.491 62.675 63.200 -0.057 0.000 0.861 340 S HN 0.685 nan 8.310 nan 0.000 0.456 341 N N 1.595 120.277 118.700 -0.031 0.000 2.413 341 N HA 0.260 5.000 4.740 -0.000 0.000 0.207 341 N C 0.719 176.203 175.510 -0.044 0.000 1.206 341 N CA 0.669 53.705 53.050 -0.023 0.000 0.832 341 N CB -0.966 37.505 38.487 -0.026 0.000 1.037 341 N HN 0.375 nan 8.380 nan 0.000 0.467 342 L N -3.385 117.799 121.223 -0.064 0.000 3.737 342 L HA -0.129 4.211 4.340 -0.000 0.000 0.418 342 L C 0.615 177.390 176.870 -0.158 0.000 1.216 342 L CA 1.843 56.594 54.840 -0.148 0.000 0.915 342 L CB -3.166 38.837 42.059 -0.092 0.000 1.834 342 L HN 0.983 nan 8.230 nan 0.000 0.943 343 Q N -1.613 118.104 119.800 -0.139 0.000 2.248 343 Q HA 0.728 5.068 4.340 -0.000 0.000 0.263 343 Q C 0.327 176.239 176.000 -0.146 0.000 1.007 343 Q CA 0.050 55.783 55.803 -0.116 0.000 0.877 343 Q CB 1.683 30.378 28.738 -0.072 0.000 1.315 343 Q HN 1.666 nan 8.270 nan 0.000 0.454 344 C N 0.849 120.090 119.300 -0.099 0.000 2.443 344 C HA 0.858 5.318 4.460 -0.000 0.000 0.369 344 C C 0.757 175.716 174.990 -0.051 0.000 1.241 344 C CA -0.430 58.533 59.018 -0.091 0.000 2.413 344 C CB -0.050 27.672 27.740 -0.030 0.000 2.451 344 C HN 1.139 nan 8.230 nan 0.000 0.595 345 C N 1.077 120.346 119.300 -0.052 0.000 2.782 345 C HA 0.710 5.170 4.460 -0.000 0.000 0.328 345 C C -0.712 174.319 174.990 0.068 0.000 1.145 345 C CA -0.928 58.109 59.018 0.033 0.000 1.358 345 C CB -0.706 27.059 27.740 0.043 0.000 1.841 345 C HN 0.819 nan 8.230 nan 0.000 0.477 346 I N 2.960 123.607 120.570 0.129 0.000 2.519 346 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 346 I C 0.841 177.073 176.117 0.193 0.000 1.047 346 I CA 0.353 61.745 61.300 0.155 0.000 1.381 346 I CB 1.103 39.250 38.000 0.246 0.000 1.417 346 I HN 1.041 nan 8.210 nan 0.000 0.540 347 A N 3.779 126.709 122.820 0.183 0.000 2.437 347 A HA 0.618 4.938 4.320 -0.000 0.000 0.288 347 A C -0.531 177.216 177.584 0.272 0.000 1.201 347 A CA -0.392 51.774 52.037 0.215 0.000 0.795 347 A CB 1.201 20.285 19.000 0.142 0.000 1.359 347 A HN 0.773 nan 8.150 nan 0.000 0.435 348 D N -1.594 118.925 120.400 0.198 0.000 3.515 348 D HA -0.103 4.536 4.640 -0.000 0.000 0.247 348 D C -0.571 175.698 176.300 -0.051 0.000 1.084 348 D CA 0.342 54.419 54.000 0.129 0.000 1.030 348 D CB -1.076 39.795 40.800 0.117 0.000 0.946 348 D HN 0.308 nan 8.370 nan 0.000 0.420 349 L N 1.759 122.920 121.223 -0.102 0.000 2.629 349 L HA 0.356 4.696 4.340 -0.000 0.000 0.230 349 L C 2.541 179.290 176.870 -0.202 0.000 1.151 349 L CA 0.957 55.626 54.840 -0.285 0.000 0.924 349 L CB 0.062 41.900 42.059 -0.368 0.000 1.137 349 L HN 0.499 nan 8.230 nan 0.000 0.457 350 G N -0.563 108.198 108.800 -0.065 0.000 2.462 350 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 350 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 350 G C 1.326 176.217 174.900 -0.014 0.000 1.121 350 G CA 0.506 45.616 45.100 0.017 0.000 0.758 350 G HN 0.387 nan 8.290 nan 0.000 0.559 351 L N 0.499 121.687 121.223 -0.060 0.000 2.857 351 L HA 0.430 4.770 4.340 -0.000 0.000 0.249 351 L C 1.398 178.204 176.870 -0.108 0.000 1.172 351 L CA -0.605 54.207 54.840 -0.047 0.000 0.980 351 L CB 0.293 42.357 42.059 0.009 0.000 1.299 351 L HN 0.217 nan 8.230 nan 0.000 0.535 352 A N 0.849 123.573 122.820 -0.159 0.000 2.425 352 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 352 A C -0.059 177.447 177.584 -0.131 0.000 1.077 352 A CA -0.026 51.919 52.037 -0.155 0.000 0.781 352 A CB 0.438 19.328 19.000 -0.183 0.000 1.020 352 A HN 0.114 nan 8.150 nan 0.000 0.494 353 V N 0.057 119.911 119.914 -0.100 0.000 2.823 353 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 353 V C -0.411 175.730 176.094 0.079 0.000 1.072 353 V CA -0.955 61.299 62.300 -0.075 0.000 0.937 353 V CB 1.645 33.328 31.823 -0.233 0.000 1.013 353 V HN 0.860 nan 8.190 nan 0.000 0.430 354 M N 4.182 123.781 119.600 -0.001 0.000 2.530 354 M HA 0.620 5.100 4.480 -0.000 0.000 0.307 354 M C -1.023 175.147 176.300 -0.216 0.000 1.161 354 M CA -0.410 54.825 55.300 -0.108 0.000 0.903 354 M CB 2.299 34.821 32.600 -0.131 0.000 1.711 354 M HN 1.044 nan 8.290 nan 0.000 0.451 355 H N 0.436 119.104 119.070 -0.669 0.000 2.894 355 H HA 0.543 5.099 4.556 -0.000 0.000 0.367 355 H C -1.817 173.216 175.328 -0.492 0.000 1.144 355 H CA -0.382 55.266 56.048 -0.667 0.000 1.180 355 H CB 2.068 31.139 29.762 -1.152 0.000 1.758 355 H HN 0.717 nan 8.280 nan 0.000 0.541 356 S N 3.030 118.235 115.700 -0.826 0.000 2.482 356 S HA 0.093 4.563 4.470 -0.000 0.000 0.303 356 S C -0.440 173.721 174.600 -0.732 0.000 1.091 356 S CA -0.688 57.161 58.200 -0.584 0.000 1.057 356 S CB 2.018 65.050 63.200 -0.281 0.000 1.031 356 S HN 0.644 nan 8.310 nan 0.000 0.485 357 Q N 1.373 120.962 119.800 -0.351 0.000 2.247 357 Q HA 0.407 4.747 4.340 -0.000 0.000 0.288 357 Q C 0.812 176.758 176.000 -0.091 0.000 1.079 357 Q CA 1.240 56.965 55.803 -0.129 0.000 0.932 357 Q CB -0.151 28.693 28.738 0.176 0.000 1.133 357 Q HN 0.968 nan 8.270 nan 0.000 0.377 358 G N 1.589 110.344 108.800 -0.076 0.000 1.876 358 G HA2 0.350 4.310 3.960 -0.000 0.000 0.059 358 G HA3 0.350 4.310 3.960 -0.000 0.000 0.059 358 G C -0.668 174.230 174.900 -0.004 0.000 0.755 358 G CA -0.021 45.046 45.100 -0.054 0.000 1.092 358 G HN 1.086 nan 8.290 nan 0.000 0.322 359 S N -1.222 114.479 115.700 0.002 0.000 2.611 359 S HA 0.730 5.200 4.470 -0.000 0.000 0.268 359 S C -0.420 174.229 174.600 0.081 0.000 1.156 359 S CA 1.130 59.371 58.200 0.068 0.000 0.817 359 S CB -0.006 63.215 63.200 0.036 0.000 1.122 359 S HN 2.058 nan 8.310 nan 0.000 0.466 360 D N -0.300 120.157 120.400 0.095 0.000 2.488 360 D HA 0.533 5.173 4.640 -0.000 0.000 0.238 360 D C 0.591 176.916 176.300 0.041 0.000 1.138 360 D CA 0.761 54.806 54.000 0.076 0.000 0.873 360 D CB -0.668 40.164 40.800 0.053 0.000 1.183 360 D HN 1.805 nan 8.370 nan 0.000 0.458 361 Y N -1.534 118.784 120.300 0.031 0.000 2.550 361 Y HA 0.482 5.032 4.550 -0.000 0.000 0.343 361 Y C 1.001 176.944 175.900 0.071 0.000 1.245 361 Y CA -0.385 57.738 58.100 0.039 0.000 1.462 361 Y CB -0.006 38.465 38.460 0.018 0.000 1.340 361 Y HN 1.525 nan 8.280 nan 0.000 0.604 362 L N 2.932 124.196 121.223 0.068 0.000 2.276 362 L HA 0.531 4.871 4.340 -0.000 0.000 0.286 362 L C -0.036 176.857 176.870 0.038 0.000 1.024 362 L CA -0.894 53.993 54.840 0.079 0.000 0.826 362 L CB 0.869 42.975 42.059 0.078 0.000 1.211 362 L HN 0.934 nan 8.230 nan 0.000 0.422 363 D N 3.015 123.418 120.400 0.006 0.000 2.346 363 D HA 0.391 5.031 4.640 -0.000 0.000 0.267 363 D C 0.756 177.037 176.300 -0.032 0.000 1.320 363 D CA 0.993 54.979 54.000 -0.022 0.000 0.951 363 D CB 1.233 42.001 40.800 -0.054 0.000 1.079 363 D HN 0.687 nan 8.370 nan 0.000 0.509 364 I N 1.588 122.142 120.570 -0.026 0.000 4.139 364 I HA 0.440 4.610 4.170 -0.000 0.000 0.320 364 I C 1.381 177.471 176.117 -0.045 0.000 1.290 364 I CA 0.820 62.086 61.300 -0.056 0.000 1.253 364 I CB -0.731 37.253 38.000 -0.025 0.000 1.122 364 I HN 0.705 nan 8.210 nan 0.000 0.421 365 G N 0.781 109.574 108.800 -0.012 0.000 2.698 365 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.225 365 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.225 365 G C -0.435 174.485 174.900 0.032 0.000 1.345 365 G CA 0.131 45.241 45.100 0.015 0.000 0.871 365 G HN 0.913 nan 8.290 nan 0.000 0.540 366 N N 0.832 119.565 118.700 0.054 0.000 2.628 366 N HA 0.194 4.934 4.740 -0.000 0.000 0.299 366 N C -0.705 174.835 175.510 0.050 0.000 1.834 366 N CA -0.459 52.618 53.050 0.045 0.000 0.871 366 N CB 0.568 39.079 38.487 0.039 0.000 1.377 366 N HN 0.520 nan 8.380 nan 0.000 0.493 367 N N 1.735 120.466 118.700 0.052 0.000 2.437 367 N HA 0.291 5.031 4.740 -0.000 0.000 0.259 367 N C -1.249 174.294 175.510 0.055 0.000 0.983 367 N CA -1.518 51.570 53.050 0.064 0.000 0.937 367 N CB 1.742 40.273 38.487 0.073 0.000 1.122 367 N HN 0.056 nan 8.380 nan 0.000 0.499 368 P HA -0.135 nan 4.420 nan 0.000 0.219 368 P C 0.375 177.709 177.300 0.056 0.000 1.146 368 P CA 0.535 63.662 63.100 0.046 0.000 0.808 368 P CB 0.474 32.198 31.700 0.041 0.000 0.779 369 R N 1.290 121.837 120.500 0.077 0.000 2.758 369 R HA 0.187 4.527 4.340 -0.000 0.000 0.263 369 R C -0.039 176.315 176.300 0.090 0.000 1.010 369 R CA 0.061 56.217 56.100 0.093 0.000 1.114 369 R CB 0.377 30.749 30.300 0.120 0.000 0.985 369 R HN 0.008 nan 8.270 nan 0.000 0.439 370 V N 0.550 120.526 119.914 0.103 0.000 3.181 370 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 370 V C 0.489 176.675 176.094 0.152 0.000 1.173 370 V CA -0.579 61.795 62.300 0.123 0.000 1.052 370 V CB 1.144 33.040 31.823 0.122 0.000 1.123 370 V HN 0.918 nan 8.190 nan 0.000 0.454 371 G N 0.224 109.132 108.800 0.180 0.000 2.630 371 G HA2 0.385 4.345 3.960 -0.000 0.000 0.236 371 G HA3 0.385 4.345 3.960 -0.000 0.000 0.236 371 G C 0.147 175.172 174.900 0.209 0.000 1.248 371 G CA 0.121 45.342 45.100 0.202 0.000 0.844 371 G HN 1.028 nan 8.290 nan 0.000 0.588 372 T N 1.666 116.349 114.554 0.215 0.000 2.831 372 T HA 0.036 4.386 4.350 -0.000 0.000 0.291 372 T C 1.665 176.531 174.700 0.276 0.000 0.981 372 T CA 0.164 62.408 62.100 0.241 0.000 1.174 372 T CB 0.865 69.887 68.868 0.257 0.000 0.929 372 T HN 0.568 nan 8.240 nan 0.000 0.532 373 K N 2.874 123.403 120.400 0.216 0.000 2.074 373 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 373 K C 2.397 179.053 176.600 0.093 0.000 1.048 373 K CA 1.160 57.540 56.287 0.156 0.000 0.926 373 K CB -0.048 32.535 32.500 0.138 0.000 0.713 373 K HN 0.417 nan 8.250 nan 0.000 0.444 374 R N 0.117 120.695 120.500 0.130 0.000 2.159 374 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 374 R C 0.926 177.215 176.300 -0.019 0.000 1.131 374 R CA 1.497 57.606 56.100 0.015 0.000 0.982 374 R CB 0.021 30.332 30.300 0.019 0.000 0.868 374 R HN 0.301 nan 8.270 nan 0.000 0.453 375 Y N -0.980 119.438 120.300 0.197 0.000 2.507 375 Y HA 0.254 4.804 4.550 -0.000 0.000 0.254 375 Y C 0.289 176.382 175.900 0.322 0.000 1.171 375 Y CA -0.476 57.813 58.100 0.316 0.000 1.238 375 Y CB 0.470 39.106 38.460 0.294 0.000 1.148 375 Y HN -0.079 nan 8.280 nan 0.000 0.525 376 M N 1.059 120.800 119.600 0.235 0.000 2.219 376 M HA 0.277 4.757 4.480 -0.000 0.000 0.353 376 M C 0.644 176.802 176.300 -0.237 0.000 1.304 376 M CA -0.242 55.087 55.300 0.048 0.000 1.115 376 M CB 0.602 33.172 32.600 -0.051 0.000 1.664 376 M HN 0.255 nan 8.290 nan 0.000 0.459 377 A N 5.731 128.276 122.820 -0.459 0.000 2.386 377 A HA 0.280 4.600 4.320 -0.000 0.000 0.246 377 A C -1.780 175.324 177.584 -0.800 0.000 1.089 377 A CA -1.193 50.149 52.037 -1.159 0.000 0.790 377 A CB -0.492 18.082 19.000 -0.711 0.000 1.042 377 A HN 0.630 nan 8.150 nan 0.000 0.497 378 P HA -0.208 nan 4.420 nan 0.000 0.215 378 P C 1.269 178.380 177.300 -0.316 0.000 1.157 378 P CA 1.743 64.543 63.100 -0.499 0.000 0.874 378 P CB -0.016 31.439 31.700 -0.408 0.000 0.790 379 E N -0.159 119.880 120.200 -0.268 0.000 2.265 379 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 379 E C 1.754 178.293 176.600 -0.101 0.000 0.996 379 E CA 1.141 57.454 56.400 -0.146 0.000 0.832 379 E CB -1.252 28.386 29.700 -0.102 0.000 0.756 379 E HN 0.120 nan 8.360 nan 0.000 0.491 380 V N 1.455 121.295 119.914 -0.123 0.000 2.407 380 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 380 V C 2.550 178.643 176.094 -0.002 0.000 1.041 380 V CA 1.013 63.302 62.300 -0.019 0.000 1.040 380 V CB -0.392 31.438 31.823 0.010 0.000 0.671 380 V HN 0.184 nan 8.190 nan 0.000 0.455 381 L N -0.293 120.794 121.223 -0.226 0.000 2.217 381 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 381 L C 2.055 178.827 176.870 -0.163 0.000 1.107 381 L CA 1.268 55.835 54.840 -0.456 0.000 0.783 381 L CB -0.474 41.228 42.059 -0.595 0.000 0.919 381 L HN 0.333 nan 8.230 nan 0.000 0.442 382 D N 0.536 120.873 120.400 -0.106 0.000 2.269 382 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 382 D C 1.351 177.670 176.300 0.032 0.000 0.963 382 D CA 1.183 55.160 54.000 -0.039 0.000 0.864 382 D CB 0.110 40.872 40.800 -0.063 0.000 0.936 382 D HN 0.327 nan 8.370 nan 0.000 0.505 383 E N -2.021 118.219 120.200 0.067 0.000 2.791 383 E HA -0.286 4.064 4.350 -0.000 0.000 0.271 383 E C 0.961 177.577 176.600 0.026 0.000 1.044 383 E CA 1.476 57.922 56.400 0.076 0.000 0.814 383 E CB -2.966 26.790 29.700 0.092 0.000 1.400 383 E HN 0.573 nan 8.360 nan 0.000 0.423 384 Q N -0.800 119.000 119.800 -0.001 0.000 2.319 384 Q HA 0.672 5.012 4.340 -0.000 0.000 0.202 384 Q C 1.386 177.372 176.000 -0.023 0.000 0.896 384 Q CA 0.559 56.353 55.803 -0.015 0.000 0.942 384 Q CB -0.009 28.713 28.738 -0.028 0.000 1.083 384 Q HN 1.534 nan 8.270 nan 0.000 0.510 385 I N 1.119 121.673 120.570 -0.027 0.000 2.692 385 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 385 I C -0.254 175.827 176.117 -0.060 0.000 1.159 385 I CA -0.586 60.682 61.300 -0.053 0.000 1.423 385 I CB 1.012 38.965 38.000 -0.078 0.000 1.380 385 I HN 0.261 nan 8.210 nan 0.000 0.580 386 R N 5.310 125.762 120.500 -0.080 0.000 2.248 386 R HA 0.130 4.470 4.340 -0.000 0.000 0.337 386 R C 1.013 177.229 176.300 -0.140 0.000 1.106 386 R CA 0.180 56.237 56.100 -0.073 0.000 0.959 386 R CB 0.212 30.486 30.300 -0.042 0.000 1.075 386 R HN 0.751 nan 8.270 nan 0.000 0.480 387 T N -2.413 112.098 114.554 -0.071 0.000 3.160 387 T HA -0.075 4.275 4.350 -0.000 0.000 0.257 387 T C 0.631 175.390 174.700 0.099 0.000 1.147 387 T CA 0.496 62.595 62.100 -0.001 0.000 1.064 387 T CB -0.139 68.798 68.868 0.115 0.000 0.949 387 T HN 0.511 nan 8.240 nan 0.000 0.526 388 D N -0.252 120.168 120.400 0.034 0.000 2.463 388 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 388 D C -0.180 176.130 176.300 0.017 0.000 1.174 388 D CA -0.778 53.255 54.000 0.055 0.000 0.829 388 D CB -0.741 40.080 40.800 0.035 0.000 0.993 388 D HN 0.366 nan 8.370 nan 0.000 0.497 389 C N 0.361 119.643 119.300 -0.030 0.000 2.364 389 C HA 0.479 4.939 4.460 -0.000 0.000 0.324 389 C C 1.072 176.010 174.990 -0.087 0.000 1.234 389 C CA -1.002 57.971 59.018 -0.075 0.000 1.417 389 C CB -0.761 26.923 27.740 -0.093 0.000 2.101 389 C HN 0.364 nan 8.230 nan 0.000 0.466 390 F N 3.881 123.701 119.950 -0.218 0.000 2.146 390 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 390 F C 2.035 177.676 175.800 -0.266 0.000 1.096 390 F CA 2.717 60.627 58.000 -0.150 0.000 1.275 390 F CB -0.351 38.469 39.000 -0.300 0.000 1.008 390 F HN 0.780 nan 8.300 nan 0.000 0.480 391 E N 0.102 119.996 120.200 -0.510 0.000 2.097 391 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 391 E C 2.188 178.055 176.600 -1.222 0.000 1.000 391 E CA 1.728 57.526 56.400 -1.004 0.000 0.804 391 E CB -1.412 27.668 29.700 -1.033 0.000 0.740 391 E HN 0.534 nan 8.360 nan 0.000 0.454 392 S N -0.008 115.292 115.700 -0.667 0.000 2.368 392 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 392 S C 2.015 176.422 174.600 -0.320 0.000 1.044 392 S CA 1.660 59.691 58.200 -0.282 0.000 1.062 392 S CB -0.578 62.423 63.200 -0.333 0.000 0.931 392 S HN 0.713 nan 8.310 nan 0.000 0.440 393 Y N 1.645 121.747 120.300 -0.331 0.000 2.274 393 Y HA -0.028 4.522 4.550 -0.000 0.000 0.290 393 Y C 2.334 178.032 175.900 -0.336 0.000 1.145 393 Y CA 0.663 58.598 58.100 -0.276 0.000 1.203 393 Y CB -0.357 37.917 38.460 -0.310 0.000 0.984 393 Y HN 0.172 nan 8.280 nan 0.000 0.533 394 K N -1.067 119.011 120.400 -0.537 0.000 2.097 394 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 394 K C 1.779 178.318 176.600 -0.103 0.000 1.049 394 K CA 1.347 57.279 56.287 -0.591 0.000 0.933 394 K CB -0.348 31.567 32.500 -0.975 0.000 0.717 394 K HN 0.347 nan 8.250 nan 0.000 0.442 395 W N 1.005 122.273 121.300 -0.053 0.000 2.425 395 W HA -0.091 4.569 4.660 0.000 0.000 0.277 395 W C 2.332 178.935 176.519 0.139 0.000 1.231 395 W CA 1.565 58.939 57.345 0.048 0.000 1.248 395 W CB -1.074 28.395 29.460 0.014 0.000 1.117 395 W HN 0.249 nan 8.180 nan 0.000 0.568 396 T N -2.999 111.741 114.554 0.311 0.000 2.942 396 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 396 T C 1.341 176.268 174.700 0.379 0.000 1.062 396 T CA 1.320 63.606 62.100 0.311 0.000 1.139 396 T CB -0.305 68.698 68.868 0.225 0.000 0.883 396 T HN -0.198 nan 8.240 nan 0.000 0.468 397 D N 1.524 122.112 120.400 0.313 0.000 2.123 397 D HA -0.045 4.594 4.640 -0.000 0.000 0.196 397 D C 2.087 178.543 176.300 0.260 0.000 0.992 397 D CA 0.756 54.931 54.000 0.291 0.000 0.833 397 D CB -0.218 40.767 40.800 0.307 0.000 0.954 397 D HN 0.315 nan 8.370 nan 0.000 0.455 398 I N 0.357 121.104 120.570 0.295 0.000 2.142 398 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 398 I C 2.436 178.792 176.117 0.400 0.000 1.078 398 I CA 0.771 62.227 61.300 0.259 0.000 1.343 398 I CB -1.298 36.860 38.000 0.264 0.000 1.046 398 I HN 0.318 nan 8.210 nan 0.000 0.405 399 W N 2.602 124.089 121.300 0.313 0.000 2.290 399 W HA -0.360 4.300 4.660 -0.000 0.000 0.328 399 W C 2.590 179.402 176.519 0.489 0.000 1.272 399 W CA 2.979 60.571 57.345 0.411 0.000 1.262 399 W CB -0.489 29.159 29.460 0.314 0.000 1.151 399 W HN 0.190 nan 8.180 nan 0.000 0.473 400 A N -0.009 123.223 122.820 0.687 0.000 1.940 400 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 400 A C 1.949 179.885 177.584 0.587 0.000 1.176 400 A CA 1.805 54.242 52.037 0.667 0.000 0.631 400 A CB -1.576 17.831 19.000 0.678 0.000 0.814 400 A HN 0.474 nan 8.150 nan 0.000 0.446 401 F N 0.952 121.074 119.950 0.286 0.000 2.134 401 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 401 F C 2.353 178.273 175.800 0.200 0.000 1.097 401 F CA 1.524 59.614 58.000 0.150 0.000 1.264 401 F CB -0.636 38.243 39.000 -0.201 0.000 1.001 401 F HN 0.229 nan 8.300 nan 0.000 0.479 402 G N 0.875 109.872 108.800 0.328 0.000 2.469 402 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 402 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 402 G C 1.740 176.883 174.900 0.405 0.000 1.150 402 G CA 1.301 46.484 45.100 0.138 0.000 0.763 402 G HN 0.440 nan 8.290 nan 0.000 0.561 403 L N 0.102 121.615 121.223 0.483 0.000 2.093 403 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 403 L C 2.953 180.047 176.870 0.373 0.000 1.085 403 L CA 0.357 55.401 54.840 0.340 0.000 0.755 403 L CB -0.402 41.725 42.059 0.114 0.000 0.904 403 L HN 0.103 nan 8.230 nan 0.000 0.435 404 V N -0.005 120.091 119.914 0.302 0.000 2.515 404 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 404 V C 2.392 178.514 176.094 0.047 0.000 1.058 404 V CA 1.281 63.690 62.300 0.181 0.000 1.064 404 V CB -0.236 31.641 31.823 0.090 0.000 0.675 404 V HN 0.342 nan 8.190 nan 0.000 0.461 405 L N -1.506 119.680 121.223 -0.062 0.000 2.017 405 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 405 L C 2.325 179.233 176.870 0.064 0.000 1.073 405 L CA 2.289 57.089 54.840 -0.066 0.000 0.745 405 L CB -0.558 41.443 42.059 -0.096 0.000 0.894 405 L HN 0.521 nan 8.230 nan 0.000 0.432 406 W N 1.552 122.858 121.300 0.010 0.000 2.304 406 W HA -0.272 4.388 4.660 -0.000 0.000 0.315 406 W C 2.449 178.963 176.519 -0.009 0.000 1.233 406 W CA 2.115 59.483 57.345 0.039 0.000 1.261 406 W CB -0.104 29.440 29.460 0.140 0.000 1.150 406 W HN 0.128 nan 8.180 nan 0.000 0.494 407 E N -0.193 120.142 120.200 0.226 0.000 2.118 407 E HA -0.254 4.095 4.350 -0.000 0.000 0.195 407 E C 2.109 178.669 176.600 -0.067 0.000 0.992 407 E CA 1.835 58.266 56.400 0.052 0.000 0.804 407 E CB -0.507 29.370 29.700 0.295 0.000 0.741 407 E HN 0.406 nan 8.360 nan 0.000 0.458 408 I N 1.046 121.598 120.570 -0.029 0.000 2.202 408 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 408 I C 2.593 178.637 176.117 -0.122 0.000 1.091 408 I CA 0.861 62.132 61.300 -0.048 0.000 1.368 408 I CB -0.334 37.646 38.000 -0.033 0.000 1.058 408 I HN 0.072 nan 8.210 nan 0.000 0.410 409 A N 0.968 123.685 122.820 -0.173 0.000 1.858 409 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 409 A C 2.427 179.830 177.584 -0.302 0.000 1.190 409 A CA 1.960 53.871 52.037 -0.210 0.000 0.617 409 A CB -0.759 18.119 19.000 -0.204 0.000 0.827 409 A HN 0.362 nan 8.150 nan 0.000 0.443 410 R N -1.058 119.132 120.500 -0.518 0.000 2.139 410 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 410 R C 1.799 177.896 176.300 -0.338 0.000 1.145 410 R CA 1.867 57.627 56.100 -0.567 0.000 0.976 410 R CB -0.130 29.605 30.300 -0.942 0.000 0.866 410 R HN 0.295 nan 8.270 nan 0.000 0.449 411 R N 0.134 120.483 120.500 -0.252 0.000 2.388 411 R HA 0.106 4.446 4.340 -0.000 0.000 0.247 411 R C -0.800 175.422 176.300 -0.130 0.000 0.931 411 R CA 0.329 56.331 56.100 -0.164 0.000 1.082 411 R CB 0.462 30.699 30.300 -0.105 0.000 1.135 411 R HN 0.081 nan 8.270 nan 0.000 0.525 412 T N 0.413 114.888 114.554 -0.132 0.000 2.749 412 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 412 T C 0.356 175.006 174.700 -0.084 0.000 0.970 412 T CA -0.583 61.461 62.100 -0.092 0.000 0.980 412 T CB 1.435 70.255 68.868 -0.079 0.000 0.924 412 T HN 0.022 nan 8.240 nan 0.000 0.456 413 I N 4.523 125.053 120.570 -0.066 0.000 2.576 413 I HA -0.005 4.165 4.170 -0.000 0.000 0.288 413 I C 1.368 177.458 176.117 -0.045 0.000 1.126 413 I CA -0.073 61.193 61.300 -0.057 0.000 1.362 413 I CB -0.017 37.954 38.000 -0.048 0.000 1.419 413 I HN 0.563 nan 8.210 nan 0.000 0.533 414 V N 3.646 123.532 119.914 -0.047 0.000 3.505 414 V HA 0.184 4.304 4.120 -0.000 0.000 0.200 414 V C 1.141 177.217 176.094 -0.030 0.000 1.192 414 V CA 0.006 62.283 62.300 -0.037 0.000 1.397 414 V CB -0.367 31.432 31.823 -0.041 0.000 1.403 414 V HN 0.631 nan 8.190 nan 0.000 0.489 415 N N 1.283 119.965 118.700 -0.029 0.000 2.441 415 N HA 0.284 5.024 4.740 -0.000 0.000 0.225 415 N C 1.241 176.736 175.510 -0.025 0.000 1.208 415 N CA 0.990 54.026 53.050 -0.024 0.000 0.847 415 N CB 0.291 38.766 38.487 -0.021 0.000 1.121 415 N HN 1.066 nan 8.380 nan 0.000 0.479 416 G N -0.934 107.848 108.800 -0.030 0.000 2.217 416 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 416 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 416 G C 0.344 175.222 174.900 -0.037 0.000 0.990 416 G CA 0.234 45.316 45.100 -0.031 0.000 0.627 416 G HN 0.500 nan 8.290 nan 0.000 0.522 417 I N 0.025 120.571 120.570 -0.040 0.000 2.315 417 I HA 0.847 5.017 4.170 -0.000 0.000 0.291 417 I C 0.386 176.465 176.117 -0.063 0.000 1.006 417 I CA -0.610 60.662 61.300 -0.046 0.000 1.265 417 I CB 1.621 39.597 38.000 -0.040 0.000 1.387 417 I HN 1.176 nan 8.210 nan 0.000 0.475 418 V N 6.267 126.138 119.914 -0.072 0.000 2.516 418 V HA 0.427 4.547 4.120 -0.000 0.000 0.271 418 V C 0.099 176.130 176.094 -0.105 0.000 0.992 418 V CA -0.458 61.786 62.300 -0.093 0.000 0.857 418 V CB 0.935 32.706 31.823 -0.087 0.000 1.047 418 V HN 0.969 nan 8.190 nan 0.000 0.455 419 E N 3.126 123.248 120.200 -0.129 0.000 2.418 419 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 419 E C 0.563 177.074 176.600 -0.148 0.000 1.070 419 E CA 0.999 57.316 56.400 -0.139 0.000 0.931 419 E CB 0.722 30.312 29.700 -0.182 0.000 0.954 419 E HN 0.924 nan 8.360 nan 0.000 0.439 420 D N 1.143 121.465 120.400 -0.129 0.000 2.368 420 D HA 0.035 4.675 4.640 -0.000 0.000 0.240 420 D C -0.078 176.131 176.300 -0.151 0.000 1.169 420 D CA -0.112 53.822 54.000 -0.109 0.000 0.906 420 D CB 0.139 40.892 40.800 -0.078 0.000 1.187 420 D HN 0.413 nan 8.370 nan 0.000 0.435 421 Y N 0.445 120.618 120.300 -0.212 0.000 2.620 421 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 421 Y C 0.774 176.534 175.900 -0.234 0.000 1.186 421 Y CA 0.920 58.877 58.100 -0.239 0.000 1.467 421 Y CB 0.075 38.385 38.460 -0.249 0.000 1.262 421 Y HN 0.841 nan 8.280 nan 0.000 0.550 422 R N 6.491 126.323 120.500 -1.114 0.000 2.725 422 R HA 0.635 4.975 4.340 -0.000 0.000 0.277 422 R C -3.249 172.527 176.300 -0.873 0.000 0.987 422 R CA -1.780 53.789 56.100 -0.886 0.000 0.901 422 R CB 0.549 30.193 30.300 -1.093 0.000 1.207 422 R HN 0.591 nan 8.270 nan 0.000 0.463 423 P HA 0.375 nan 4.420 nan 0.000 0.276 423 P C -2.720 174.649 177.300 0.115 0.000 1.252 423 P CA -1.790 61.349 63.100 0.063 0.000 0.802 423 P CB 0.335 32.191 31.700 0.260 0.000 1.035 424 P HA 0.069 nan 4.420 nan 0.000 0.268 424 P C -0.276 176.854 177.300 -0.284 0.000 1.205 424 P CA 0.440 63.217 63.100 -0.539 0.000 0.771 424 P CB -0.338 31.002 31.700 -0.600 0.000 0.858 425 F N -0.181 119.513 119.950 -0.427 0.000 3.034 425 F HA -0.274 4.253 4.527 -0.000 0.000 0.286 425 F C 1.342 177.034 175.800 -0.179 0.000 0.804 425 F CA 0.723 58.534 58.000 -0.316 0.000 1.161 425 F CB -3.059 35.773 39.000 -0.280 0.000 1.317 425 F HN 0.428 nan 8.300 nan 0.000 0.453 426 Y N 0.886 121.155 120.300 -0.052 0.000 2.365 426 Y HA -0.173 4.377 4.550 -0.000 0.000 0.287 426 Y C 1.907 177.817 175.900 0.017 0.000 1.162 426 Y CA 1.530 59.636 58.100 0.010 0.000 1.260 426 Y CB -0.799 37.674 38.460 0.022 0.000 0.976 426 Y HN 0.443 nan 8.280 nan 0.000 0.548 427 D N 0.757 120.744 120.400 -0.689 0.000 2.339 427 D HA -0.029 4.611 4.640 -0.000 0.000 0.217 427 D C 1.253 177.417 176.300 -0.227 0.000 1.050 427 D CA 1.044 54.725 54.000 -0.530 0.000 0.856 427 D CB -0.145 40.222 40.800 -0.723 0.000 0.922 427 D HN 0.512 nan 8.370 nan 0.000 0.518 428 V N -2.283 117.550 119.914 -0.136 0.000 3.411 428 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 428 V C 0.303 176.363 176.094 -0.056 0.000 1.543 428 V CA 0.191 62.445 62.300 -0.077 0.000 1.028 428 V CB 0.322 32.112 31.823 -0.053 0.000 0.840 428 V HN 0.096 nan 8.190 nan 0.000 0.435 429 V N -2.222 117.672 119.914 -0.033 0.000 3.007 429 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 429 V C -2.638 173.462 176.094 0.011 0.000 1.120 429 V CA -1.792 60.492 62.300 -0.026 0.000 0.980 429 V CB 1.547 33.337 31.823 -0.054 0.000 1.033 429 V HN 0.158 nan 8.190 nan 0.000 0.429 430 P HA 0.298 nan 4.420 nan 0.000 0.274 430 P C 0.926 178.260 177.300 0.056 0.000 1.260 430 P CA 0.586 63.707 63.100 0.035 0.000 0.793 430 P CB 0.475 32.191 31.700 0.027 0.000 1.048 431 N N -0.209 118.533 118.700 0.070 0.000 2.364 431 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 431 N C 0.380 175.940 175.510 0.083 0.000 1.022 431 N CA 1.281 54.385 53.050 0.090 0.000 0.883 431 N CB -0.617 37.926 38.487 0.093 0.000 0.965 431 N HN 0.431 nan 8.380 nan 0.000 0.438 432 D N -0.067 120.371 120.400 0.065 0.000 2.634 432 D HA 0.250 4.890 4.640 -0.000 0.000 0.318 432 D C -2.609 173.722 176.300 0.053 0.000 1.226 432 D CA -1.625 52.413 54.000 0.064 0.000 0.899 432 D CB 1.093 41.928 40.800 0.058 0.000 1.025 432 D HN 0.365 nan 8.370 nan 0.000 0.501 433 P HA -0.019 nan 4.420 nan 0.000 0.261 433 P C -0.074 177.248 177.300 0.036 0.000 1.173 433 P CA 0.012 63.121 63.100 0.016 0.000 0.760 433 P CB 0.628 32.318 31.700 -0.016 0.000 0.783 434 S N 2.172 117.890 115.700 0.030 0.000 2.562 434 S HA 0.199 4.669 4.470 -0.000 0.000 0.275 434 S C 0.912 175.564 174.600 0.086 0.000 1.281 434 S CA -0.721 57.522 58.200 0.071 0.000 1.045 434 S CB 0.490 63.726 63.200 0.060 0.000 0.962 434 S HN 0.390 nan 8.310 nan 0.000 0.503 435 F N 2.105 122.046 119.950 -0.016 0.000 2.323 435 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 435 F C 2.440 178.215 175.800 -0.041 0.000 1.060 435 F CA 2.055 60.040 58.000 -0.026 0.000 1.398 435 F CB 0.046 39.040 39.000 -0.010 0.000 1.075 435 F HN 0.897 nan 8.300 nan 0.000 0.540 436 E N -0.653 119.627 120.200 0.134 0.000 2.140 436 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 436 E C 1.407 177.980 176.600 -0.045 0.000 0.973 436 E CA 1.092 57.516 56.400 0.041 0.000 0.829 436 E CB -0.664 29.070 29.700 0.058 0.000 0.781 436 E HN 0.324 nan 8.360 nan 0.000 0.466 437 D N 0.988 121.360 120.400 -0.046 0.000 2.104 437 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 437 D C 2.040 178.242 176.300 -0.164 0.000 0.994 437 D CA 1.354 55.303 54.000 -0.084 0.000 0.830 437 D CB -0.075 40.688 40.800 -0.061 0.000 0.959 437 D HN 0.214 nan 8.370 nan 0.000 0.452 438 M N 0.499 119.970 119.600 -0.214 0.000 2.156 438 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 438 M C 2.100 178.189 176.300 -0.351 0.000 1.067 438 M CA 0.879 55.975 55.300 -0.338 0.000 1.131 438 M CB -0.903 31.480 32.600 -0.361 0.000 1.368 438 M HN -0.025 nan 8.290 nan 0.000 0.416 439 K N 0.796 120.993 120.400 -0.338 0.000 2.044 439 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 439 K C 2.142 178.623 176.600 -0.198 0.000 1.049 439 K CA 1.863 57.976 56.287 -0.290 0.000 0.927 439 K CB -0.080 32.289 32.500 -0.219 0.000 0.713 439 K HN 0.230 nan 8.250 nan 0.000 0.443 440 K N 0.212 120.518 120.400 -0.158 0.000 2.026 440 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 440 K C 1.918 178.437 176.600 -0.135 0.000 1.048 440 K CA 1.479 57.695 56.287 -0.118 0.000 0.929 440 K CB 0.003 32.449 32.500 -0.090 0.000 0.713 440 K HN 0.013 nan 8.250 nan 0.000 0.439 441 V N 0.652 120.456 119.914 -0.184 0.000 2.307 441 V HA -0.185 3.934 4.120 -0.000 0.000 0.245 441 V C 2.267 178.244 176.094 -0.194 0.000 1.045 441 V CA 1.480 63.662 62.300 -0.197 0.000 1.024 441 V CB 0.104 31.750 31.823 -0.296 0.000 0.651 441 V HN 0.196 nan 8.190 nan 0.000 0.449 442 V N -1.603 118.149 119.914 -0.269 0.000 2.649 442 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 442 V C 2.196 178.204 176.094 -0.143 0.000 1.054 442 V CA 1.740 63.916 62.300 -0.206 0.000 1.073 442 V CB -0.005 31.633 31.823 -0.309 0.000 0.699 442 V HN 0.614 nan 8.190 nan 0.000 0.463 443 C N -1.582 117.619 119.300 -0.164 0.000 2.587 443 C HA 0.136 4.596 4.460 -0.000 0.000 0.287 443 C C 2.630 177.571 174.990 -0.082 0.000 1.374 443 C CA 0.123 59.066 59.018 -0.126 0.000 1.770 443 C CB -0.092 27.560 27.740 -0.146 0.000 2.137 443 C HN 0.331 nan 8.230 nan 0.000 0.550 444 V N 1.825 121.689 119.914 -0.083 0.000 2.270 444 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 444 V C 1.791 177.858 176.094 -0.044 0.000 1.043 444 V CA 2.287 64.553 62.300 -0.057 0.000 1.014 444 V CB -0.595 31.195 31.823 -0.055 0.000 0.645 444 V HN 0.481 nan 8.190 nan 0.000 0.447 445 D N -1.044 119.326 120.400 -0.051 0.000 2.355 445 D HA 0.019 4.658 4.640 -0.000 0.000 0.218 445 D C 1.276 177.567 176.300 -0.015 0.000 1.004 445 D CA 0.228 54.208 54.000 -0.033 0.000 0.880 445 D CB -0.142 40.634 40.800 -0.041 0.000 0.911 445 D HN 0.356 nan 8.370 nan 0.000 0.528 446 Q N 0.413 120.205 119.800 -0.014 0.000 2.457 446 Q HA -0.220 4.120 4.340 -0.000 0.000 0.283 446 Q C -0.756 175.277 176.000 0.055 0.000 1.234 446 Q CA 0.523 56.340 55.803 0.022 0.000 0.877 446 Q CB -1.458 27.296 28.738 0.028 0.000 1.250 446 Q HN 0.422 nan 8.270 nan 0.000 0.481 447 Q N -0.003 119.827 119.800 0.049 0.000 2.299 447 Q HA 0.530 4.870 4.340 -0.000 0.000 0.246 447 Q C 0.208 176.294 176.000 0.143 0.000 0.935 447 Q CA 0.550 56.399 55.803 0.077 0.000 0.887 447 Q CB 1.347 30.130 28.738 0.074 0.000 1.223 447 Q HN 0.433 nan 8.270 nan 0.000 0.439 448 T N -1.541 113.014 114.554 0.001 0.000 2.906 448 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 448 T C -2.698 171.657 174.700 -0.575 0.000 1.061 448 T CA -2.315 59.599 62.100 -0.311 0.000 1.000 448 T CB 1.313 70.036 68.868 -0.242 0.000 1.103 448 T HN 0.227 nan 8.240 nan 0.000 0.486 449 P HA 0.188 nan 4.420 nan 0.000 0.265 449 P C -0.108 176.945 177.300 -0.412 0.000 1.193 449 P CA -0.075 62.338 63.100 -1.146 0.000 0.765 449 P CB -0.057 30.462 31.700 -1.969 0.000 0.823 450 T N 4.294 118.759 114.554 -0.148 0.000 2.793 450 T HA 0.113 4.463 4.350 -0.000 0.000 0.289 450 T C 0.803 175.725 174.700 0.370 0.000 0.956 450 T CA 0.153 62.326 62.100 0.121 0.000 1.177 450 T CB -0.444 68.506 68.868 0.136 0.000 0.897 450 T HN 0.212 nan 8.240 nan 0.000 0.533 451 I N 6.105 126.854 120.570 0.298 0.000 2.496 451 I HA 0.168 4.337 4.170 -0.000 0.000 0.285 451 I C -1.681 174.543 176.117 0.178 0.000 1.080 451 I CA -2.293 59.188 61.300 0.302 0.000 1.404 451 I CB 0.672 38.788 38.000 0.195 0.000 1.403 451 I HN 0.359 nan 8.210 nan 0.000 0.539 452 P HA 0.025 nan 4.420 nan 0.000 0.262 452 P C 0.699 178.020 177.300 0.035 0.000 1.182 452 P CA 0.308 63.434 63.100 0.043 0.000 0.761 452 P CB 0.354 32.032 31.700 -0.036 0.000 0.795 453 N N 3.907 122.627 118.700 0.033 0.000 2.289 453 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 453 N C 1.442 176.956 175.510 0.007 0.000 1.016 453 N CA 1.279 54.342 53.050 0.023 0.000 0.872 453 N CB -0.661 37.840 38.487 0.022 0.000 0.973 453 N HN 0.595 nan 8.380 nan 0.000 0.433 454 R N -0.714 119.784 120.500 -0.004 0.000 2.334 454 R HA 0.294 4.634 4.340 -0.000 0.000 0.220 454 R C 0.548 176.835 176.300 -0.021 0.000 0.917 454 R CA 0.174 56.266 56.100 -0.013 0.000 1.073 454 R CB -0.152 30.136 30.300 -0.020 0.000 1.056 454 R HN 0.367 nan 8.270 nan 0.000 0.506 455 L N 0.282 121.492 121.223 -0.021 0.000 2.425 455 L HA 0.321 4.661 4.340 -0.000 0.000 0.215 455 L C 2.113 178.972 176.870 -0.019 0.000 1.065 455 L CA 0.983 55.806 54.840 -0.028 0.000 0.842 455 L CB 0.214 42.249 42.059 -0.040 0.000 1.033 455 L HN 0.260 nan 8.230 nan 0.000 0.474 456 A N -0.539 122.274 122.820 -0.011 0.000 2.264 456 A HA 0.186 4.506 4.320 -0.000 0.000 0.207 456 A C 2.088 179.668 177.584 -0.006 0.000 1.196 456 A CA 1.273 53.306 52.037 -0.007 0.000 0.778 456 A CB -0.569 18.431 19.000 -0.000 0.000 0.779 456 A HN 0.353 nan 8.150 nan 0.000 0.483 457 A N -0.648 122.167 122.820 -0.008 0.000 1.944 457 A HA 0.137 4.457 4.320 -0.000 0.000 0.207 457 A C 1.079 178.658 177.584 -0.009 0.000 1.265 457 A CA 0.576 52.609 52.037 -0.008 0.000 0.712 457 A CB -0.118 18.877 19.000 -0.008 0.000 0.915 457 A HN 0.488 nan 8.150 nan 0.000 0.470 458 D N 0.268 120.661 120.400 -0.012 0.000 2.350 458 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 458 D C -1.542 174.752 176.300 -0.009 0.000 1.119 458 D CA -1.541 52.453 54.000 -0.012 0.000 0.886 458 D CB 1.625 42.416 40.800 -0.015 0.000 1.195 458 D HN 0.031 nan 8.370 nan 0.000 0.437 459 P HA -0.203 nan 4.420 nan 0.000 0.199 459 P C 1.784 179.082 177.300 -0.003 0.000 1.085 459 P CA 0.436 63.534 63.100 -0.004 0.000 0.924 459 P CB -0.124 31.575 31.700 -0.002 0.000 0.736 460 V N 0.480 120.395 119.914 0.002 0.000 2.258 460 V HA -0.261 3.859 4.120 -0.000 0.000 0.259 460 V C 2.412 178.505 176.094 -0.001 0.000 1.076 460 V CA 2.300 64.604 62.300 0.007 0.000 1.084 460 V CB -1.478 30.356 31.823 0.019 0.000 0.706 460 V HN 0.128 nan 8.190 nan 0.000 0.461 461 L N -0.427 120.791 121.223 -0.008 0.000 2.713 461 L HA 0.067 4.407 4.340 -0.000 0.000 0.245 461 L C 1.963 178.819 176.870 -0.024 0.000 1.169 461 L CA 0.646 55.474 54.840 -0.020 0.000 0.962 461 L CB -0.362 41.679 42.059 -0.029 0.000 1.161 461 L HN 0.247 nan 8.230 nan 0.000 0.427 462 S N -0.073 115.617 115.700 -0.018 0.000 2.497 462 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 462 S C 2.013 176.600 174.600 -0.022 0.000 1.037 462 S CA 0.699 58.888 58.200 -0.018 0.000 0.920 462 S CB 0.238 63.431 63.200 -0.011 0.000 0.800 462 S HN 0.538 nan 8.310 nan 0.000 0.505 463 G N 2.180 110.967 108.800 -0.020 0.000 2.418 463 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 463 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 463 G C 1.337 176.211 174.900 -0.044 0.000 1.158 463 G CA 0.616 45.700 45.100 -0.026 0.000 0.771 463 G HN 0.455 nan 8.290 nan 0.000 0.545 464 L N 0.691 121.889 121.223 -0.041 0.000 2.013 464 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 464 L C 3.442 180.255 176.870 -0.094 0.000 1.073 464 L CA 1.429 56.235 54.840 -0.056 0.000 0.753 464 L CB -0.761 41.270 42.059 -0.046 0.000 0.890 464 L HN 0.352 nan 8.230 nan 0.000 0.432 465 A N -0.335 122.440 122.820 -0.076 0.000 1.883 465 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 465 A C 2.207 179.714 177.584 -0.129 0.000 1.186 465 A CA 2.070 54.056 52.037 -0.085 0.000 0.624 465 A CB -0.580 18.397 19.000 -0.038 0.000 0.822 465 A HN 0.406 nan 8.150 nan 0.000 0.444 466 Q N -0.688 119.054 119.800 -0.097 0.000 2.119 466 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 466 Q C 1.994 177.891 176.000 -0.171 0.000 0.972 466 Q CA 1.971 57.714 55.803 -0.100 0.000 0.847 466 Q CB -0.389 28.319 28.738 -0.051 0.000 0.903 466 Q HN 0.677 nan 8.270 nan 0.000 0.433 467 M N -1.106 118.392 119.600 -0.169 0.000 2.175 467 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 467 M C 2.063 178.144 176.300 -0.365 0.000 1.063 467 M CA 1.303 56.481 55.300 -0.203 0.000 1.119 467 M CB -0.106 32.425 32.600 -0.114 0.000 1.377 467 M HN 0.325 nan 8.290 nan 0.000 0.415 468 M N -0.719 118.609 119.600 -0.454 0.000 2.065 468 M HA -0.273 4.207 4.480 -0.000 0.000 0.259 468 M C 2.130 177.695 176.300 -1.225 0.000 1.069 468 M CA 1.913 56.661 55.300 -0.919 0.000 1.110 468 M CB -0.409 31.695 32.600 -0.827 0.000 1.328 468 M HN 0.132 nan 8.290 nan 0.000 0.405 469 R N 0.090 120.175 120.500 -0.692 0.000 2.117 469 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 469 R C 1.655 177.511 176.300 -0.740 0.000 1.143 469 R CA 1.463 57.283 56.100 -0.466 0.000 0.968 469 R CB -0.235 29.956 30.300 -0.181 0.000 0.863 469 R HN 0.500 nan 8.270 nan 0.000 0.444 470 E N -1.043 118.705 120.200 -0.755 0.000 2.489 470 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 470 E C 1.182 177.408 176.600 -0.623 0.000 1.057 470 E CA 0.172 56.004 56.400 -0.948 0.000 0.866 470 E CB 0.295 29.720 29.700 -0.458 0.000 0.916 470 E HN 0.363 nan 8.360 nan 0.000 0.500 471 C N 0.074 119.042 119.300 -0.554 0.000 2.533 471 C HA 0.026 4.486 4.460 -0.000 0.000 0.272 471 C C 1.144 176.144 174.990 0.018 0.000 1.371 471 C CA -0.319 58.536 59.018 -0.272 0.000 1.758 471 C CB -0.594 26.944 27.740 -0.336 0.000 1.972 471 C HN 0.576 nan 8.230 nan 0.000 0.522 472 W N -0.697 120.475 121.300 -0.213 0.000 3.102 472 W HA 0.377 5.037 4.660 -0.000 0.000 0.401 472 W C -0.047 176.628 176.519 0.260 0.000 1.070 472 W CA -1.373 55.928 57.345 -0.075 0.000 1.921 472 W CB -1.393 27.863 29.460 -0.341 0.000 1.118 472 W HN 0.226 nan 8.180 nan 0.000 0.647 473 Y N 2.696 123.192 120.300 0.328 0.000 2.632 473 Y HA 0.056 4.606 4.550 -0.000 0.000 0.329 473 Y C -0.828 175.201 175.900 0.216 0.000 1.174 473 Y CA -2.396 55.827 58.100 0.206 0.000 1.469 473 Y CB -0.384 38.124 38.460 0.079 0.000 1.242 473 Y HN -0.143 nan 8.280 nan 0.000 0.540 474 P HA -0.188 nan 4.420 nan 0.000 0.216 474 P C 0.228 177.561 177.300 0.055 0.000 1.150 474 P CA 1.351 64.547 63.100 0.160 0.000 0.837 474 P CB 0.203 31.962 31.700 0.099 0.000 0.786 475 N N -0.208 118.509 118.700 0.028 0.000 2.402 475 N HA 0.043 4.783 4.740 -0.000 0.000 0.252 475 N C -1.705 173.724 175.510 -0.135 0.000 1.118 475 N CA -1.458 51.551 53.050 -0.068 0.000 0.945 475 N CB 0.909 39.336 38.487 -0.099 0.000 1.147 475 N HN -0.097 nan 8.380 nan 0.000 0.495 476 P HA -0.156 nan 4.420 nan 0.000 0.216 476 P C 1.092 177.764 177.300 -1.046 0.000 1.150 476 P CA 1.293 64.155 63.100 -0.397 0.000 0.843 476 P CB 0.150 31.689 31.700 -0.267 0.000 0.787 477 S N -1.196 113.831 115.700 -1.121 0.000 2.522 477 S HA 0.108 4.578 4.470 -0.000 0.000 0.227 477 S C 1.887 176.204 174.600 -0.472 0.000 0.986 477 S CA 0.671 58.146 58.200 -1.209 0.000 0.929 477 S CB -0.891 61.861 63.200 -0.747 0.000 0.769 477 S HN 0.120 nan 8.310 nan 0.000 0.529 478 A N 1.367 124.027 122.820 -0.268 0.000 2.169 478 A HA 0.225 4.545 4.320 -0.000 0.000 0.212 478 A C 1.211 178.888 177.584 0.156 0.000 1.153 478 A CA -0.180 51.846 52.037 -0.018 0.000 0.756 478 A CB -0.145 18.853 19.000 -0.002 0.000 0.813 478 A HN 0.448 nan 8.150 nan 0.000 0.471 479 R N -0.522 119.991 120.500 0.022 0.000 2.615 479 R HA 0.464 4.804 4.340 -0.000 0.000 0.270 479 R C -0.384 175.966 176.300 0.083 0.000 1.081 479 R CA -0.522 55.616 56.100 0.064 0.000 1.154 479 R CB 0.451 30.796 30.300 0.076 0.000 1.063 479 R HN 0.305 nan 8.270 nan 0.000 0.519 480 L N 1.175 122.422 121.223 0.040 0.000 2.467 480 L HA 0.072 4.412 4.340 -0.000 0.000 0.270 480 L C 1.082 178.008 176.870 0.093 0.000 1.205 480 L CA 0.035 54.899 54.840 0.041 0.000 0.828 480 L CB 0.498 42.535 42.059 -0.037 0.000 1.101 480 L HN 0.778 nan 8.230 nan 0.000 0.479 481 T N -1.182 113.423 114.554 0.085 0.000 2.847 481 T HA 0.387 4.737 4.350 -0.000 0.000 0.279 481 T C 1.020 175.690 174.700 -0.049 0.000 0.984 481 T CA -0.235 61.916 62.100 0.084 0.000 0.988 481 T CB 1.571 70.494 68.868 0.092 0.000 1.040 481 T HN 0.634 nan 8.240 nan 0.000 0.528 482 A N 0.600 123.359 122.820 -0.100 0.000 1.933 482 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 482 A C 2.168 179.620 177.584 -0.220 0.000 1.175 482 A CA 1.032 52.882 52.037 -0.312 0.000 0.628 482 A CB -1.008 17.695 19.000 -0.496 0.000 0.814 482 A HN 0.699 nan 8.150 nan 0.000 0.444 483 L N -0.259 120.899 121.223 -0.107 0.000 2.012 483 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 483 L C 2.498 179.332 176.870 -0.060 0.000 1.073 483 L CA 2.377 57.178 54.840 -0.065 0.000 0.748 483 L CB -0.804 41.244 42.059 -0.019 0.000 0.891 483 L HN 0.487 nan 8.230 nan 0.000 0.431 484 R N -0.368 120.103 120.500 -0.048 0.000 2.096 484 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 484 R C 2.183 178.446 176.300 -0.062 0.000 1.127 484 R CA 1.563 57.642 56.100 -0.036 0.000 0.968 484 R CB -0.531 29.761 30.300 -0.014 0.000 0.861 484 R HN 0.427 nan 8.270 nan 0.000 0.440 485 I N 0.571 121.071 120.570 -0.116 0.000 2.142 485 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 485 I C 2.474 178.528 176.117 -0.105 0.000 1.078 485 I CA 1.594 62.810 61.300 -0.140 0.000 1.343 485 I CB -0.440 37.382 38.000 -0.297 0.000 1.046 485 I HN 0.256 nan 8.210 nan 0.000 0.405 486 K N 1.511 121.832 120.400 -0.132 0.000 2.032 486 K HA -0.291 4.029 4.320 -0.000 0.000 0.218 486 K C 2.150 178.731 176.600 -0.031 0.000 1.054 486 K CA 2.056 58.300 56.287 -0.071 0.000 0.941 486 K CB -0.078 32.381 32.500 -0.069 0.000 0.720 486 K HN 0.208 nan 8.250 nan 0.000 0.449 487 K N -0.444 119.938 120.400 -0.030 0.000 2.032 487 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 487 K C 2.216 178.812 176.600 -0.008 0.000 1.048 487 K CA 2.059 58.339 56.287 -0.011 0.000 0.927 487 K CB -0.261 32.235 32.500 -0.008 0.000 0.712 487 K HN 0.245 nan 8.250 nan 0.000 0.441 488 T N 2.109 116.655 114.554 -0.014 0.000 2.684 488 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 488 T C 1.840 176.540 174.700 -0.001 0.000 1.036 488 T CA 1.145 63.240 62.100 -0.009 0.000 1.148 488 T CB -0.229 68.629 68.868 -0.016 0.000 0.863 488 T HN 0.121 nan 8.240 nan 0.000 0.436 489 L N 0.603 121.827 121.223 0.001 0.000 2.083 489 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 489 L C 2.724 179.602 176.870 0.013 0.000 1.083 489 L CA 1.364 56.212 54.840 0.013 0.000 0.752 489 L CB -0.475 41.599 42.059 0.026 0.000 0.899 489 L HN 0.334 nan 8.230 nan 0.000 0.433 490 Q N -0.782 119.024 119.800 0.010 0.000 2.451 490 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 490 Q C 1.876 177.885 176.000 0.015 0.000 0.947 490 Q CA 0.270 56.081 55.803 0.014 0.000 0.937 490 Q CB 0.324 29.069 28.738 0.012 0.000 1.025 490 Q HN 0.410 nan 8.270 nan 0.000 0.511 491 K N 0.721 121.128 120.400 0.012 0.000 1.963 491 K HA -0.087 4.233 4.320 -0.000 0.000 0.216 491 K C 1.015 177.626 176.600 0.018 0.000 1.045 491 K CA 0.827 57.122 56.287 0.013 0.000 0.954 491 K CB -0.153 32.353 32.500 0.009 0.000 0.732 491 K HN 0.066 nan 8.250 nan 0.000 0.442 492 I N 0.000 120.581 120.570 0.018 0.000 2.984 492 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 492 I CA 0.000 61.314 61.300 0.024 0.000 1.566 492 I CB 0.000 38.011 38.000 0.019 0.000 1.214 492 I HN 0.000 nan 8.210 nan 0.000 0.494