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 2hjh_1_A DATA FIRST_RESID 210 DATA SEQUENCE DPLAKKQTVR LIKDLQXXXX XVLCTRLRLS NFFTIDHFIQ KLHTARKILV DATA SEQUENCE LTGAGVSTSL GIPDFRSSEG FYSKIKHLGL DDPQDVFNYN IFXHDPSVFY DATA SEQUENCE NIANXVLPPE KIYSPLHSFI KXLQXKGKLL RNYTQNIDNL ESYAGISTDK DATA SEQUENCE LVQCHGSFAT ATCVTCHWNL PGERIFNKIR NLELPLCPYC YKKRREYFPX DATA SEQUENCE XXXXXXXXXX XXXXXXERPP YILNSYGVLK PDITFFGEAL PNKFHKSIRE DATA SEQUENCE DILECDLLIC IGTSLKVAPV SEIVNXVPSH VPQVLINRDP VKHAEFDLSL DATA SEQUENCE LGYCDDIAAX VAQKCGWTIP HKKWNDLKNK NFKCQEKDKG VYVVTSD 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 210 D HA 0.000 nan 4.640 nan 0.000 0.175 210 D C 0.000 176.298 176.300 -0.003 0.000 2.045 210 D CA 0.000 54.001 54.000 0.001 0.000 0.868 210 D CB 0.000 40.801 40.800 0.001 0.000 0.688 211 P HA 0.475 nan 4.420 nan 0.000 0.264 211 P C -0.088 177.208 177.300 -0.006 0.000 1.183 211 P CA -0.414 62.683 63.100 -0.006 0.000 0.763 211 P CB 0.527 32.221 31.700 -0.008 0.000 0.807 212 L N 2.100 123.320 121.223 -0.005 0.000 2.559 212 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 212 L C -0.082 176.785 176.870 -0.005 0.000 1.232 212 L CA 0.610 55.448 54.840 -0.004 0.000 0.885 212 L CB -0.423 41.634 42.059 -0.004 0.000 1.131 212 L HN 0.624 nan 8.230 nan 0.000 0.498 213 A N 5.251 128.068 122.820 -0.006 0.000 2.556 213 A HA 0.786 5.106 4.320 -0.000 0.000 0.294 213 A C -1.149 176.432 177.584 -0.006 0.000 1.091 213 A CA -0.634 51.399 52.037 -0.007 0.000 0.704 213 A CB 1.318 20.313 19.000 -0.009 0.000 1.300 213 A HN 0.804 nan 8.150 nan 0.000 0.406 214 K N 0.591 120.987 120.400 -0.006 0.000 2.313 214 K HA 0.665 4.985 4.320 -0.000 0.000 0.235 214 K C -0.836 175.760 176.600 -0.007 0.000 1.035 214 K CA -0.929 55.354 56.287 -0.006 0.000 0.868 214 K CB 1.426 33.923 32.500 -0.005 0.000 1.232 214 K HN 0.436 nan 8.250 nan 0.000 0.459 215 K N 1.331 121.726 120.400 -0.007 0.000 2.276 215 K HA 0.045 4.365 4.320 -0.000 0.000 0.283 215 K C -0.759 175.837 176.600 -0.007 0.000 1.044 215 K CA -0.219 56.063 56.287 -0.008 0.000 0.944 215 K CB 1.181 33.676 32.500 -0.007 0.000 1.012 215 K HN 0.508 nan 8.250 nan 0.000 0.472 216 Q N 2.080 121.876 119.800 -0.007 0.000 2.321 216 Q HA 0.174 4.514 4.340 -0.000 0.000 0.270 216 Q C -1.131 174.866 176.000 -0.005 0.000 1.032 216 Q CA -0.593 55.207 55.803 -0.006 0.000 0.784 216 Q CB 1.594 30.329 28.738 -0.005 0.000 1.264 216 Q HN 0.500 nan 8.270 nan 0.000 0.448 217 T N 2.494 117.045 114.554 -0.006 0.000 2.902 217 T HA 0.087 4.437 4.350 -0.000 0.000 0.301 217 T C 0.020 174.720 174.700 0.001 0.000 1.012 217 T CA -0.206 61.890 62.100 -0.007 0.000 1.151 217 T CB 0.436 69.296 68.868 -0.013 0.000 0.946 217 T HN 0.384 nan 8.240 nan 0.000 0.542 218 V N 4.744 124.663 119.914 0.009 0.000 2.555 218 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 218 V C 0.863 176.972 176.094 0.025 0.000 1.044 218 V CA -0.495 61.822 62.300 0.028 0.000 1.026 218 V CB 0.678 32.535 31.823 0.056 0.000 0.981 218 V HN 0.704 nan 8.190 nan 0.000 0.480 219 R N 4.026 124.540 120.500 0.023 0.000 2.347 219 R HA 0.304 4.644 4.340 -0.000 0.000 0.304 219 R C 0.350 176.660 176.300 0.018 0.000 1.072 219 R CA -0.316 55.790 56.100 0.010 0.000 0.980 219 R CB 0.383 30.686 30.300 0.006 0.000 0.986 219 R HN 0.762 nan 8.270 nan 0.000 0.448 220 L N 5.461 126.686 121.223 0.003 0.000 2.685 220 L HA 0.222 4.562 4.340 -0.000 0.000 0.233 220 L C -0.152 176.688 176.870 -0.050 0.000 1.173 220 L CA -0.272 54.572 54.840 0.008 0.000 0.961 220 L CB 0.183 42.251 42.059 0.014 0.000 1.217 220 L HN 0.556 nan 8.230 nan 0.000 0.478 221 I N 1.017 121.554 120.570 -0.056 0.000 2.315 221 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 221 I C 0.687 176.750 176.117 -0.090 0.000 1.006 221 I CA -0.435 60.815 61.300 -0.083 0.000 1.265 221 I CB 1.177 39.146 38.000 -0.052 0.000 1.387 221 I HN 0.088 nan 8.210 nan 0.000 0.475 222 K N 4.674 124.976 120.400 -0.163 0.000 2.440 222 K HA -0.076 4.244 4.320 -0.000 0.000 0.275 222 K C -0.764 175.816 176.600 -0.035 0.000 1.082 222 K CA 0.747 56.903 56.287 -0.218 0.000 1.135 222 K CB 0.159 32.360 32.500 -0.499 0.000 0.864 222 K HN 0.529 nan 8.250 nan 0.000 0.479 223 D N 4.167 124.599 120.400 0.054 0.000 2.936 223 D HA 0.154 4.794 4.640 -0.000 0.000 0.238 223 D C -1.652 174.765 176.300 0.194 0.000 1.248 223 D CA -0.694 53.402 54.000 0.160 0.000 0.903 223 D CB 1.063 41.906 40.800 0.071 0.000 1.544 223 D HN 0.303 nan 8.370 nan 0.000 0.543 224 L N 3.352 124.708 121.223 0.223 0.000 2.369 224 L HA 0.347 4.687 4.340 -0.000 0.000 0.279 224 L C -0.096 176.790 176.870 0.027 0.000 1.108 224 L CA 0.653 55.563 54.840 0.117 0.000 0.852 224 L CB 0.418 42.407 42.059 -0.118 0.000 1.169 224 L HN 0.413 nan 8.230 nan 0.000 0.452 232 L N 2.596 123.827 121.223 0.013 0.000 2.536 232 L HA 0.211 4.551 4.340 -0.000 0.000 0.294 232 L C 0.981 177.859 176.870 0.014 0.000 1.257 232 L CA 1.399 56.250 54.840 0.018 0.000 0.850 232 L CB -0.024 42.041 42.059 0.010 0.000 1.105 232 L HN 0.692 nan 8.230 nan 0.000 0.517 233 C N 2.367 121.675 119.300 0.014 0.000 2.601 233 C HA 0.382 4.842 4.460 -0.000 0.000 0.409 233 C C 1.723 176.698 174.990 -0.025 0.000 1.293 233 C CA 0.198 59.210 59.018 -0.009 0.000 2.101 233 C CB -0.142 27.581 27.740 -0.028 0.000 2.639 233 C HN 0.982 nan 8.230 nan 0.000 0.592 234 T N 2.335 116.867 114.554 -0.036 0.000 2.990 234 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 234 T C 0.824 175.496 174.700 -0.046 0.000 1.041 234 T CA -0.141 61.939 62.100 -0.034 0.000 1.010 234 T CB -0.157 68.694 68.868 -0.029 0.000 1.003 234 T HN 0.817 nan 8.240 nan 0.000 0.499 235 R N 1.393 121.852 120.500 -0.069 0.000 2.570 235 R HA 0.318 4.658 4.340 -0.000 0.000 0.277 235 R C -0.686 175.574 176.300 -0.067 0.000 1.039 235 R CA -0.188 55.861 56.100 -0.084 0.000 1.065 235 R CB 0.159 30.378 30.300 -0.136 0.000 0.964 235 R HN 0.351 nan 8.270 nan 0.000 0.428 236 L N 5.448 126.639 121.223 -0.053 0.000 2.275 236 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 236 L C 0.558 177.408 176.870 -0.033 0.000 1.046 236 L CA -0.639 54.179 54.840 -0.036 0.000 0.805 236 L CB 1.464 43.509 42.059 -0.022 0.000 1.193 236 L HN 0.637 nan 8.230 nan 0.000 0.426 237 R N 2.742 123.231 120.500 -0.017 0.000 2.643 237 R HA 0.268 4.608 4.340 -0.000 0.000 0.270 237 R C -0.558 175.762 176.300 0.034 0.000 1.061 237 R CA -0.451 55.654 56.100 0.009 0.000 1.107 237 R CB 0.471 30.793 30.300 0.036 0.000 0.999 237 R HN 0.474 nan 8.270 nan 0.000 0.460 238 L N 2.418 123.678 121.223 0.061 0.000 2.462 238 L HA -0.037 4.303 4.340 -0.000 0.000 0.272 238 L C 1.722 178.688 176.870 0.160 0.000 1.166 238 L CA 0.038 54.935 54.840 0.094 0.000 0.880 238 L CB 1.129 43.235 42.059 0.078 0.000 1.142 238 L HN 0.853 nan 8.230 nan 0.000 0.473 239 S N 1.340 117.108 115.700 0.114 0.000 2.423 239 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 239 S C 0.947 175.685 174.600 0.230 0.000 1.014 239 S CA 0.800 59.065 58.200 0.108 0.000 0.965 239 S CB -0.346 62.886 63.200 0.054 0.000 0.785 239 S HN 0.843 nan 8.310 nan 0.000 0.495 240 N N 0.397 119.229 118.700 0.220 0.000 3.025 240 N HA 0.380 5.120 4.740 -0.000 0.000 0.315 240 N C -0.910 174.646 175.510 0.076 0.000 1.511 240 N CA -0.907 52.241 53.050 0.163 0.000 1.097 240 N CB -0.634 37.886 38.487 0.056 0.000 1.395 240 N HN 0.468 nan 8.380 nan 0.000 0.511 241 F N 1.376 121.413 119.950 0.145 0.000 3.255 241 F HA 0.246 4.773 4.527 -0.000 0.000 0.319 241 F C -1.558 174.516 175.800 0.456 0.000 0.980 241 F CA -0.911 57.159 58.000 0.115 0.000 1.387 241 F CB 0.068 39.094 39.000 0.043 0.000 1.655 241 F HN 0.082 nan 8.300 nan 0.000 0.819 242 F N 2.009 122.196 119.950 0.395 0.000 3.227 242 F HA 0.218 4.745 4.527 -0.000 0.000 0.400 242 F C -0.099 175.823 175.800 0.204 0.000 1.114 242 F CA 0.327 58.502 58.000 0.291 0.000 0.849 242 F CB -0.847 38.301 39.000 0.248 0.000 1.654 242 F HN 0.232 nan 8.300 nan 0.000 0.501 243 T N -0.882 113.348 114.554 -0.540 0.000 2.923 243 T HA 0.549 4.899 4.350 -0.000 0.000 0.281 243 T C 1.083 175.494 174.700 -0.481 0.000 0.995 243 T CA -0.360 61.459 62.100 -0.470 0.000 0.985 243 T CB 1.784 70.136 68.868 -0.860 0.000 1.114 243 T HN 0.194 nan 8.240 nan 0.000 0.548 244 I N 0.280 120.498 120.570 -0.587 0.000 2.353 244 I HA -0.074 4.095 4.170 -0.000 0.000 0.248 244 I C 1.960 177.885 176.117 -0.321 0.000 1.119 244 I CA 0.994 62.027 61.300 -0.445 0.000 1.417 244 I CB -0.339 37.331 38.000 -0.550 0.000 1.078 244 I HN 0.648 nan 8.210 nan 0.000 0.421 245 D N 0.213 120.381 120.400 -0.386 0.000 2.144 245 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 245 D C 2.071 178.203 176.300 -0.280 0.000 0.984 245 D CA 1.281 55.094 54.000 -0.311 0.000 0.834 245 D CB -0.365 40.255 40.800 -0.299 0.000 0.955 245 D HN 0.375 nan 8.370 nan 0.000 0.465 246 H N -0.564 118.254 119.070 -0.419 0.000 2.387 246 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 246 H C 1.945 177.007 175.328 -0.442 0.000 1.090 246 H CA 0.575 56.294 56.048 -0.549 0.000 1.332 246 H CB -0.616 28.524 29.762 -1.036 0.000 1.386 246 H HN 0.178 nan 8.280 nan 0.000 0.516 247 F N 1.448 121.118 119.950 -0.466 0.000 2.163 247 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 247 F C 2.084 177.821 175.800 -0.104 0.000 1.094 247 F CA 0.490 58.407 58.000 -0.139 0.000 1.290 247 F CB -0.464 38.479 39.000 -0.094 0.000 1.017 247 F HN -0.067 nan 8.300 nan 0.000 0.483 248 I N 0.638 121.041 120.570 -0.278 0.000 2.163 248 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 248 I C 2.302 178.206 176.117 -0.354 0.000 1.085 248 I CA 1.393 62.417 61.300 -0.460 0.000 1.347 248 I CB -1.699 36.084 38.000 -0.361 0.000 1.044 248 I HN 0.289 nan 8.210 nan 0.000 0.408 249 Q N 0.392 120.131 119.800 -0.101 0.000 2.084 249 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 249 Q C 2.246 178.294 176.000 0.080 0.000 0.978 249 Q CA 1.786 57.619 55.803 0.051 0.000 0.844 249 Q CB -0.199 28.585 28.738 0.077 0.000 0.898 249 Q HN 0.262 nan 8.270 nan 0.000 0.426 250 K N 1.018 121.492 120.400 0.123 0.000 2.097 250 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 250 K C 1.745 178.425 176.600 0.133 0.000 1.050 250 K CA 0.994 57.409 56.287 0.213 0.000 0.938 250 K CB -0.238 32.529 32.500 0.444 0.000 0.718 250 K HN 0.127 nan 8.250 nan 0.000 0.442 251 L N -0.290 120.921 121.223 -0.021 0.000 2.042 251 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 251 L C 2.153 179.066 176.870 0.071 0.000 1.076 251 L CA 1.772 56.578 54.840 -0.057 0.000 0.749 251 L CB -0.489 41.335 42.059 -0.392 0.000 0.893 251 L HN 0.408 nan 8.230 nan 0.000 0.432 252 H N -1.181 117.921 119.070 0.053 0.000 2.352 252 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 252 H C 2.284 177.697 175.328 0.141 0.000 1.097 252 H CA 1.879 58.009 56.048 0.137 0.000 1.311 252 H CB 0.067 29.848 29.762 0.032 0.000 1.377 252 H HN 0.451 nan 8.280 nan 0.000 0.504 253 T N -2.059 112.628 114.554 0.221 0.000 3.037 253 T HA 0.345 4.695 4.350 -0.000 0.000 0.252 253 T C 1.059 175.838 174.700 0.131 0.000 1.073 253 T CA 0.113 62.307 62.100 0.156 0.000 1.091 253 T CB 0.043 68.987 68.868 0.127 0.000 0.935 253 T HN 0.331 nan 8.240 nan 0.000 0.488 254 A N 1.568 124.473 122.820 0.142 0.000 2.462 254 A HA 0.582 4.902 4.320 -0.000 0.000 0.243 254 A C 1.168 178.807 177.584 0.092 0.000 1.076 254 A CA -0.574 51.534 52.037 0.118 0.000 0.773 254 A CB 0.342 19.425 19.000 0.138 0.000 1.010 254 A HN 0.264 nan 8.150 nan 0.000 0.493 255 R N 0.405 120.946 120.500 0.067 0.000 2.469 255 R HA 0.164 4.504 4.340 -0.000 0.000 0.250 255 R C -0.550 175.769 176.300 0.031 0.000 0.909 255 R CA 0.360 56.484 56.100 0.040 0.000 1.050 255 R CB 0.532 30.851 30.300 0.032 0.000 1.256 255 R HN 0.601 nan 8.270 nan 0.000 0.550 256 K N 1.206 121.633 120.400 0.045 0.000 3.146 256 K HA 0.392 4.712 4.320 -0.000 0.000 0.168 256 K C -0.367 176.266 176.600 0.056 0.000 1.075 256 K CA -0.127 56.184 56.287 0.040 0.000 0.843 256 K CB 1.026 33.547 32.500 0.035 0.000 1.002 256 K HN 0.015 nan 8.250 nan 0.000 0.597 257 I N 1.583 122.194 120.570 0.068 0.000 2.416 257 I HA 0.174 4.344 4.170 -0.000 0.000 0.288 257 I C 0.457 176.635 176.117 0.101 0.000 1.051 257 I CA -0.622 60.736 61.300 0.097 0.000 1.375 257 I CB 0.727 38.801 38.000 0.124 0.000 1.407 257 I HN 0.104 nan 8.210 nan 0.000 0.516 258 L N 7.995 129.283 121.223 0.109 0.000 2.260 258 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 258 L C -0.612 176.350 176.870 0.153 0.000 1.057 258 L CA -0.453 54.472 54.840 0.142 0.000 0.811 258 L CB 0.887 43.010 42.059 0.105 0.000 1.184 258 L HN 0.340 nan 8.230 nan 0.000 0.429 259 V N 6.598 126.617 119.914 0.176 0.000 2.398 259 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 259 V C -0.103 176.099 176.094 0.180 0.000 1.026 259 V CA -0.544 61.855 62.300 0.165 0.000 0.868 259 V CB 1.660 33.581 31.823 0.163 0.000 0.982 259 V HN 0.582 nan 8.190 nan 0.000 0.443 260 L N 6.133 127.441 121.223 0.143 0.000 2.298 260 L HA 0.744 5.084 4.340 -0.000 0.000 0.284 260 L C 0.194 177.114 176.870 0.084 0.000 1.013 260 L CA 0.039 54.961 54.840 0.136 0.000 0.824 260 L CB 1.641 43.763 42.059 0.105 0.000 1.221 260 L HN 0.901 nan 8.230 nan 0.000 0.418 261 T N 1.098 115.697 114.554 0.074 0.000 2.942 261 T HA 0.909 5.259 4.350 -0.000 0.000 0.289 261 T C 0.001 174.720 174.700 0.031 0.000 1.044 261 T CA -0.368 61.756 62.100 0.040 0.000 1.023 261 T CB 2.119 71.007 68.868 0.033 0.000 1.123 261 T HN 0.663 nan 8.240 nan 0.000 0.512 262 G N -0.767 108.052 108.800 0.031 0.000 3.135 262 G HA2 0.612 4.572 3.960 -0.000 0.000 0.278 262 G HA3 0.612 4.572 3.960 -0.000 0.000 0.278 262 G C 0.733 175.682 174.900 0.082 0.000 1.302 262 G CA -0.359 44.771 45.100 0.050 0.000 0.880 262 G HN 0.967 nan 8.290 nan 0.000 0.574 263 A N -0.757 122.145 122.820 0.136 0.000 2.168 263 A HA 0.251 4.571 4.320 -0.000 0.000 0.215 263 A C 2.335 179.990 177.584 0.119 0.000 1.152 263 A CA 2.026 54.167 52.037 0.173 0.000 0.716 263 A CB -0.716 18.467 19.000 0.304 0.000 0.794 263 A HN 1.247 nan 8.150 nan 0.000 0.465 264 G N -0.053 108.802 108.800 0.091 0.000 2.471 264 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.219 264 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.219 264 G C 1.410 176.337 174.900 0.046 0.000 1.125 264 G CA 1.259 46.400 45.100 0.069 0.000 0.775 264 G HN 0.995 nan 8.290 nan 0.000 0.548 265 V N -2.142 117.781 119.914 0.014 0.000 3.305 265 V HA 0.146 4.266 4.120 -0.000 0.000 0.269 265 V C 1.731 177.829 176.094 0.006 0.000 1.157 265 V CA 1.913 64.176 62.300 -0.062 0.000 1.157 265 V CB 0.159 31.850 31.823 -0.220 0.000 0.772 265 V HN 0.133 nan 8.190 nan 0.000 0.498 266 S N 0.267 116.031 115.700 0.106 0.000 2.666 266 S HA 0.074 4.544 4.470 -0.000 0.000 0.239 266 S C 1.744 176.409 174.600 0.108 0.000 1.031 266 S CA 0.570 58.873 58.200 0.171 0.000 1.015 266 S CB 0.482 63.810 63.200 0.214 0.000 0.981 266 S HN 0.892 nan 8.310 nan 0.000 0.547 267 T N 1.007 115.614 114.554 0.088 0.000 2.833 267 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 267 T C 2.022 176.757 174.700 0.057 0.000 1.054 267 T CA 1.592 63.736 62.100 0.074 0.000 1.135 267 T CB -0.660 68.263 68.868 0.092 0.000 0.869 267 T HN 0.419 nan 8.240 nan 0.000 0.466 268 S N 1.675 117.407 115.700 0.053 0.000 2.465 268 S HA 0.039 4.509 4.470 -0.000 0.000 0.241 268 S C 1.769 176.383 174.600 0.023 0.000 1.000 268 S CA 0.663 58.873 58.200 0.017 0.000 0.964 268 S CB -0.908 62.293 63.200 0.001 0.000 0.763 268 S HN 0.618 nan 8.310 nan 0.000 0.512 269 L N 0.618 121.871 121.223 0.051 0.000 2.592 269 L HA 0.365 4.705 4.340 -0.000 0.000 0.227 269 L C 1.778 178.663 176.870 0.025 0.000 1.127 269 L CA 0.288 55.155 54.840 0.045 0.000 0.884 269 L CB -0.459 41.648 42.059 0.080 0.000 1.065 269 L HN 0.569 nan 8.230 nan 0.000 0.457 270 G N 0.940 109.754 108.800 0.022 0.000 2.141 270 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 270 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 270 G C 0.156 175.065 174.900 0.014 0.000 0.982 270 G CA -0.321 44.787 45.100 0.013 0.000 0.662 270 G HN 0.279 nan 8.290 nan 0.000 0.527 271 I N 1.859 122.443 120.570 0.024 0.000 2.315 271 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 271 I C -1.920 174.199 176.117 0.003 0.000 1.006 271 I CA -2.337 58.970 61.300 0.011 0.000 1.265 271 I CB 1.422 39.437 38.000 0.024 0.000 1.387 271 I HN -0.145 nan 8.210 nan 0.000 0.475 272 P HA 0.020 nan 4.420 nan 0.000 0.268 272 P C -0.839 176.416 177.300 -0.074 0.000 1.205 272 P CA -0.202 62.882 63.100 -0.026 0.000 0.771 272 P CB 0.363 32.051 31.700 -0.019 0.000 0.858 273 D N 1.617 122.006 120.400 -0.017 0.000 2.376 273 D HA 0.041 4.681 4.640 -0.000 0.000 0.268 273 D C 0.724 176.947 176.300 -0.129 0.000 1.252 273 D CA 0.130 54.133 54.000 0.006 0.000 1.041 273 D CB -0.242 40.635 40.800 0.127 0.000 1.109 273 D HN 0.184 nan 8.370 nan 0.000 0.552 274 F N -1.069 118.867 119.950 -0.024 0.000 2.147 274 F HA 0.151 4.678 4.527 -0.000 0.000 0.291 274 F C 2.282 178.061 175.800 -0.034 0.000 1.093 274 F CA 1.020 58.927 58.000 -0.155 0.000 1.263 274 F CB -0.188 38.680 39.000 -0.220 0.000 1.036 274 F HN 0.321 nan 8.300 nan 0.000 0.481 275 R N -0.484 120.196 120.500 0.300 0.000 2.472 275 R HA 0.342 4.682 4.340 -0.000 0.000 0.279 275 R C 0.329 176.743 176.300 0.190 0.000 0.953 275 R CA -0.038 56.240 56.100 0.297 0.000 1.088 275 R CB -0.314 30.188 30.300 0.338 0.000 1.197 275 R HN 0.003 nan 8.270 nan 0.000 0.536 276 S N 1.555 117.342 115.700 0.146 0.000 2.606 276 S HA -0.024 4.445 4.470 -0.000 0.000 0.257 276 S C 1.281 175.938 174.600 0.096 0.000 1.327 276 S CA 0.085 58.348 58.200 0.105 0.000 0.984 276 S CB 1.366 64.619 63.200 0.089 0.000 0.941 276 S HN 0.475 nan 8.310 nan 0.000 0.576 277 S N 0.366 116.112 115.700 0.076 0.000 2.481 277 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 277 S C 0.655 175.288 174.600 0.054 0.000 0.996 277 S CA 0.540 58.779 58.200 0.064 0.000 0.942 277 S CB -0.185 63.046 63.200 0.052 0.000 0.768 277 S HN 0.691 nan 8.310 nan 0.000 0.520 278 E N 1.400 121.632 120.200 0.052 0.000 2.624 278 E HA 0.311 4.661 4.350 -0.000 0.000 0.210 278 E C 0.903 177.525 176.600 0.035 0.000 0.997 278 E CA 0.052 56.475 56.400 0.039 0.000 0.999 278 E CB 0.227 29.947 29.700 0.033 0.000 1.040 278 E HN 0.516 nan 8.360 nan 0.000 0.469 279 G N 0.644 109.473 108.800 0.049 0.000 2.683 279 G HA2 0.038 3.998 3.960 -0.000 0.000 0.260 279 G HA3 0.038 3.998 3.960 -0.000 0.000 0.260 279 G C 0.505 175.415 174.900 0.018 0.000 1.238 279 G CA -0.538 44.583 45.100 0.034 0.000 0.934 279 G HN 0.134 nan 8.290 nan 0.000 0.534 280 F N -0.482 119.337 119.950 -0.217 0.000 2.095 280 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 280 F C 2.416 178.205 175.800 -0.018 0.000 1.104 280 F CA 1.755 59.625 58.000 -0.216 0.000 1.232 280 F CB -0.388 38.315 39.000 -0.494 0.000 0.987 280 F HN 0.511 nan 8.300 nan 0.000 0.475 281 Y N -0.051 120.288 120.300 0.065 0.000 2.333 281 Y HA -0.264 4.286 4.550 -0.000 0.000 0.290 281 Y C 2.912 178.750 175.900 -0.102 0.000 1.144 281 Y CA 0.663 58.745 58.100 -0.030 0.000 1.228 281 Y CB -0.599 37.956 38.460 0.158 0.000 0.985 281 Y HN 0.274 nan 8.280 nan 0.000 0.542 282 S N 0.505 116.251 115.700 0.077 0.000 2.387 282 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 282 S C 1.574 176.167 174.600 -0.012 0.000 1.026 282 S CA 0.857 59.080 58.200 0.038 0.000 0.972 282 S CB -0.240 62.989 63.200 0.048 0.000 0.814 282 S HN 0.397 nan 8.310 nan 0.000 0.477 283 K N 1.159 121.511 120.400 -0.081 0.000 2.432 283 K HA 0.229 4.549 4.320 -0.000 0.000 0.196 283 K C 1.435 178.014 176.600 -0.036 0.000 1.038 283 K CA 0.994 57.239 56.287 -0.069 0.000 0.986 283 K CB -0.269 32.174 32.500 -0.095 0.000 0.782 283 K HN 0.760 nan 8.250 nan 0.000 0.485 284 I N -4.246 116.219 120.570 -0.175 0.000 3.927 284 I HA 0.217 4.387 4.170 -0.000 0.000 0.332 284 I C 1.614 177.607 176.117 -0.207 0.000 1.485 284 I CA -0.223 60.947 61.300 -0.217 0.000 1.131 284 I CB 0.147 37.913 38.000 -0.390 0.000 1.092 284 I HN -0.227 nan 8.210 nan 0.000 0.410 285 K N 1.879 122.252 120.400 -0.044 0.000 2.103 285 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 285 K C 2.054 178.626 176.600 -0.046 0.000 1.048 285 K CA 2.137 58.404 56.287 -0.033 0.000 0.930 285 K CB -1.735 30.777 32.500 0.021 0.000 0.716 285 K HN 0.861 nan 8.250 nan 0.000 0.444 286 H N 0.196 119.240 119.070 -0.044 0.000 2.489 286 H HA 0.016 4.572 4.556 -0.000 0.000 0.295 286 H C 1.840 177.150 175.328 -0.030 0.000 1.082 286 H CA 1.234 57.262 56.048 -0.032 0.000 1.295 286 H CB -0.515 29.228 29.762 -0.031 0.000 1.380 286 H HN 0.403 nan 8.280 nan 0.000 0.548 287 L N 0.558 121.441 121.223 -0.566 0.000 2.275 287 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 287 L C 1.762 178.536 176.870 -0.160 0.000 1.119 287 L CA 0.874 55.501 54.840 -0.355 0.000 0.790 287 L CB -0.554 41.293 42.059 -0.354 0.000 0.919 287 L HN 0.575 nan 8.230 nan 0.000 0.443 288 G N 1.065 109.790 108.800 -0.125 0.000 2.221 288 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 288 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 288 G C 0.079 174.935 174.900 -0.073 0.000 1.041 288 G CA -0.085 44.971 45.100 -0.073 0.000 0.807 288 G HN 0.236 nan 8.290 nan 0.000 0.502 289 L N 0.535 121.702 121.223 -0.093 0.000 2.397 289 L HA 0.258 4.597 4.340 -0.000 0.000 0.271 289 L C 1.969 178.789 176.870 -0.083 0.000 1.148 289 L CA -0.244 54.545 54.840 -0.085 0.000 0.825 289 L CB 0.652 42.651 42.059 -0.099 0.000 1.117 289 L HN 0.396 nan 8.230 nan 0.000 0.456 290 D N 0.704 121.061 120.400 -0.072 0.000 2.123 290 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 290 D C 0.384 176.625 176.300 -0.098 0.000 0.992 290 D CA 1.200 55.156 54.000 -0.072 0.000 0.833 290 D CB -0.015 40.749 40.800 -0.060 0.000 0.954 290 D HN 0.412 nan 8.370 nan 0.000 0.455 291 D N -0.422 119.905 120.400 -0.122 0.000 2.542 291 D HA 0.212 4.852 4.640 -0.000 0.000 0.252 291 D C -2.129 174.037 176.300 -0.222 0.000 1.222 291 D CA -2.212 51.679 54.000 -0.180 0.000 0.895 291 D CB 2.179 42.874 40.800 -0.176 0.000 1.207 291 D HN -0.190 nan 8.370 nan 0.000 0.558 292 P HA -0.068 nan 4.420 nan 0.000 0.230 292 P C 0.998 178.115 177.300 -0.305 0.000 1.158 292 P CA 0.712 63.631 63.100 -0.302 0.000 0.769 292 P CB 0.472 31.979 31.700 -0.322 0.000 0.807 293 Q N -0.326 119.206 119.800 -0.447 0.000 2.364 293 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 293 Q C 1.431 177.422 176.000 -0.015 0.000 0.977 293 Q CA 1.008 56.706 55.803 -0.176 0.000 0.885 293 Q CB -0.519 27.890 28.738 -0.548 0.000 0.941 293 Q HN 0.218 nan 8.270 nan 0.000 0.464 294 D N -0.621 119.739 120.400 -0.067 0.000 2.263 294 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 294 D C 1.755 178.102 176.300 0.078 0.000 0.971 294 D CA 0.985 54.996 54.000 0.019 0.000 0.867 294 D CB -0.008 40.783 40.800 -0.016 0.000 0.929 294 D HN 0.286 nan 8.370 nan 0.000 0.492 295 V N -1.958 117.949 119.914 -0.011 0.000 2.720 295 V HA -0.122 3.998 4.120 -0.000 0.000 0.256 295 V C 1.405 177.493 176.094 -0.010 0.000 1.082 295 V CA 1.221 63.490 62.300 -0.051 0.000 1.101 295 V CB -1.084 30.628 31.823 -0.185 0.000 0.693 295 V HN 0.053 nan 8.190 nan 0.000 0.479 296 F N 0.847 120.997 119.950 0.332 0.000 2.684 296 F HA 0.421 4.948 4.527 -0.000 0.000 0.298 296 F C 0.966 176.954 175.800 0.314 0.000 1.120 296 F CA -0.518 57.528 58.000 0.076 0.000 1.332 296 F CB 0.055 39.114 39.000 0.098 0.000 0.986 296 F HN 0.154 nan 8.300 nan 0.000 0.524 297 N N 0.359 119.378 118.700 0.532 0.000 2.479 297 N HA -0.051 4.689 4.740 -0.000 0.000 0.285 297 N C 0.609 176.485 175.510 0.611 0.000 1.075 297 N CA -0.078 53.286 53.050 0.524 0.000 0.967 297 N CB 0.960 39.629 38.487 0.304 0.000 1.137 297 N HN 0.209 nan 8.380 nan 0.000 0.472 298 Y N 4.700 125.236 120.300 0.393 0.000 2.220 298 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 298 Y C 1.678 177.697 175.900 0.199 0.000 1.129 298 Y CA 1.526 59.763 58.100 0.227 0.000 1.161 298 Y CB -0.050 38.479 38.460 0.116 0.000 0.997 298 Y HN 0.593 nan 8.280 nan 0.000 0.522 299 N N 0.646 119.453 118.700 0.179 0.000 2.166 299 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 299 N C 1.997 177.561 175.510 0.090 0.000 1.019 299 N CA 1.923 55.022 53.050 0.083 0.000 0.856 299 N CB -0.423 38.145 38.487 0.135 0.000 0.993 299 N HN 0.440 nan 8.380 nan 0.000 0.426 300 I N 0.278 120.935 120.570 0.145 0.000 2.179 300 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 300 I C 1.390 177.596 176.117 0.149 0.000 1.088 300 I CA 0.411 61.802 61.300 0.151 0.000 1.357 300 I CB -0.295 37.805 38.000 0.167 0.000 1.051 300 I HN -0.016 nan 8.210 nan 0.000 0.409 304 D N 1.069 121.474 120.400 0.008 0.000 2.634 304 D HA 0.158 4.798 4.640 -0.000 0.000 0.236 304 D C -2.236 174.004 176.300 -0.101 0.000 1.323 304 D CA -1.087 52.900 54.000 -0.023 0.000 0.884 304 D CB 1.223 42.071 40.800 0.079 0.000 1.496 304 D HN 0.056 nan 8.370 nan 0.000 0.525 305 P HA -0.078 nan 4.420 nan 0.000 0.230 305 P C 1.241 178.615 177.300 0.123 0.000 1.158 305 P CA 0.566 63.414 63.100 -0.420 0.000 0.769 305 P CB 0.106 31.321 31.700 -0.809 0.000 0.807 306 S N -1.277 114.490 115.700 0.112 0.000 2.447 306 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 306 S C 1.884 176.591 174.600 0.178 0.000 1.006 306 S CA 0.752 59.058 58.200 0.176 0.000 0.957 306 S CB -1.557 61.701 63.200 0.097 0.000 0.773 306 S HN -0.025 nan 8.310 nan 0.000 0.507 307 V N 1.114 121.124 119.914 0.160 0.000 2.283 307 V HA -0.059 4.061 4.120 -0.000 0.000 0.243 307 V C 2.077 178.287 176.094 0.194 0.000 1.039 307 V CA 1.950 64.338 62.300 0.147 0.000 1.016 307 V CB -1.003 30.898 31.823 0.132 0.000 0.650 307 V HN 0.566 nan 8.190 nan 0.000 0.449 308 F N 0.421 120.466 119.950 0.158 0.000 2.095 308 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 308 F C 2.223 178.090 175.800 0.113 0.000 1.104 308 F CA 1.689 59.785 58.000 0.160 0.000 1.232 308 F CB -0.572 38.659 39.000 0.385 0.000 0.987 308 F HN 0.184 nan 8.300 nan 0.000 0.475 309 Y N -0.001 120.384 120.300 0.142 0.000 2.483 309 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 309 Y C 2.248 178.126 175.900 -0.036 0.000 1.143 309 Y CA 1.171 59.276 58.100 0.008 0.000 1.289 309 Y CB -0.734 37.831 38.460 0.175 0.000 0.983 309 Y HN 0.240 nan 8.280 nan 0.000 0.556 310 N N 1.062 119.825 118.700 0.104 0.000 2.270 310 N HA -0.138 4.602 4.740 -0.000 0.000 0.181 310 N C 1.268 176.793 175.510 0.025 0.000 1.016 310 N CA 1.628 54.719 53.050 0.069 0.000 0.870 310 N CB -0.170 38.356 38.487 0.066 0.000 0.979 310 N HN 0.400 nan 8.380 nan 0.000 0.431 311 I N -3.159 117.381 120.570 -0.050 0.000 4.070 311 I HA 0.531 4.700 4.170 -0.000 0.000 0.328 311 I C 1.732 177.802 176.117 -0.078 0.000 1.298 311 I CA -0.050 61.247 61.300 -0.005 0.000 1.173 311 I CB -0.564 37.488 38.000 0.086 0.000 1.051 311 I HN -0.005 nan 8.210 nan 0.000 0.409 312 A N 2.000 124.624 122.820 -0.326 0.000 1.978 312 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 312 A C 1.400 178.930 177.584 -0.091 0.000 1.170 312 A CA 1.525 53.343 52.037 -0.366 0.000 0.636 312 A CB -1.662 17.003 19.000 -0.558 0.000 0.810 312 A HN 0.797 nan 8.150 nan 0.000 0.448 316 L N 4.282 125.322 121.223 -0.303 0.000 2.490 316 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 316 L C -1.273 175.410 176.870 -0.311 0.000 1.201 316 L CA -0.866 53.609 54.840 -0.607 0.000 0.869 316 L CB 0.578 42.189 42.059 -0.748 0.000 1.123 316 L HN 0.258 nan 8.230 nan 0.000 0.484 317 P HA 0.266 nan 4.420 nan 0.000 0.275 317 P C -2.518 174.750 177.300 -0.054 0.000 1.228 317 P CA -1.116 61.952 63.100 -0.052 0.000 0.786 317 P CB 0.211 31.951 31.700 0.066 0.000 0.927 318 P HA 0.215 nan 4.420 nan 0.000 0.277 318 P C -0.336 176.952 177.300 -0.020 0.000 1.276 318 P CA -0.145 62.935 63.100 -0.033 0.000 0.788 318 P CB 0.738 32.416 31.700 -0.037 0.000 1.114 319 E N -2.708 117.434 120.200 -0.096 0.000 2.339 319 E HA 0.519 4.869 4.350 -0.000 0.000 0.262 319 E C -0.418 175.855 176.600 -0.544 0.000 0.934 319 E CA -1.185 55.042 56.400 -0.289 0.000 0.802 319 E CB 0.491 30.085 29.700 -0.175 0.000 1.275 319 E HN 0.370 nan 8.360 nan 0.000 0.427 320 K N -0.038 119.570 120.400 -1.320 0.000 3.016 320 K HA -0.170 4.150 4.320 -0.000 0.000 0.262 320 K C -0.120 176.270 176.600 -0.350 0.000 1.043 320 K CA 1.964 57.717 56.287 -0.890 0.000 0.761 320 K CB -2.691 29.547 32.500 -0.437 0.000 1.230 320 K HN 0.567 nan 8.250 nan 0.000 0.485 321 I N -4.489 115.945 120.570 -0.228 0.000 2.934 321 I HA 1.001 5.171 4.170 -0.000 0.000 0.306 321 I C -0.206 175.951 176.117 0.066 0.000 1.110 321 I CA -1.763 59.466 61.300 -0.119 0.000 1.019 321 I CB 2.239 40.181 38.000 -0.095 0.000 1.227 321 I HN 0.620 nan 8.210 nan 0.000 0.434 322 Y N 0.992 121.339 120.300 0.078 0.000 2.641 322 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 322 Y C -0.767 175.364 175.900 0.384 0.000 1.174 322 Y CA -0.984 57.187 58.100 0.119 0.000 1.057 322 Y CB 0.397 38.870 38.460 0.021 0.000 1.322 322 Y HN 0.796 nan 8.280 nan 0.000 0.457 323 S N -0.280 115.797 115.700 0.629 0.000 2.713 323 S HA 0.555 5.025 4.470 -0.000 0.000 0.283 323 S C -2.376 172.333 174.600 0.183 0.000 1.161 323 S CA -1.561 56.827 58.200 0.313 0.000 0.999 323 S CB 1.991 65.337 63.200 0.243 0.000 1.039 323 S HN 0.525 nan 8.310 nan 0.000 0.548 324 P HA -0.097 nan 4.420 nan 0.000 0.217 324 P C 1.584 178.962 177.300 0.129 0.000 1.148 324 P CA 0.525 63.522 63.100 -0.172 0.000 0.828 324 P CB 0.027 31.621 31.700 -0.176 0.000 0.783 325 L N -0.844 120.421 121.223 0.070 0.000 2.072 325 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 325 L C 2.195 179.142 176.870 0.130 0.000 1.079 325 L CA 2.097 56.962 54.840 0.043 0.000 0.752 325 L CB -1.385 40.613 42.059 -0.101 0.000 0.906 325 L HN 0.148 nan 8.230 nan 0.000 0.436 326 H N -0.586 118.610 119.070 0.210 0.000 2.352 326 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 326 H C 2.318 177.776 175.328 0.216 0.000 1.097 326 H CA 1.699 57.876 56.048 0.214 0.000 1.311 326 H CB -0.178 29.734 29.762 0.251 0.000 1.377 326 H HN 0.346 nan 8.280 nan 0.000 0.504 327 S N 0.542 116.505 115.700 0.438 0.000 2.423 327 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 327 S C 1.893 176.631 174.600 0.231 0.000 1.014 327 S CA 0.560 58.953 58.200 0.322 0.000 0.965 327 S CB -0.398 63.087 63.200 0.474 0.000 0.785 327 S HN 0.331 nan 8.310 nan 0.000 0.495 328 F N 2.172 122.186 119.950 0.107 0.000 2.171 328 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 328 F C 1.740 177.567 175.800 0.045 0.000 1.090 328 F CA 1.173 59.212 58.000 0.065 0.000 1.293 328 F CB -0.214 38.834 39.000 0.079 0.000 1.013 328 F HN 0.119 nan 8.300 nan 0.000 0.486 329 I N -0.046 120.695 120.570 0.284 0.000 2.179 329 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 329 I C 1.536 177.654 176.117 0.001 0.000 1.088 329 I CA 0.753 62.139 61.300 0.143 0.000 1.357 329 I CB -0.613 37.488 38.000 0.169 0.000 1.051 329 I HN 0.006 nan 8.210 nan 0.000 0.409 336 G N 2.380 111.093 108.800 -0.145 0.000 2.160 336 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.251 336 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.251 336 G C 0.377 175.232 174.900 -0.074 0.000 1.008 336 G CA 0.991 46.034 45.100 -0.095 0.000 0.724 336 G HN 0.301 nan 8.290 nan 0.000 0.514 337 K N -1.273 119.073 120.400 -0.089 0.000 2.374 337 K HA 0.348 4.668 4.320 -0.000 0.000 0.202 337 K C 0.556 177.142 176.600 -0.022 0.000 1.040 337 K CA -0.388 55.871 56.287 -0.048 0.000 1.085 337 K CB 0.868 33.333 32.500 -0.058 0.000 0.873 337 K HN 0.282 nan 8.250 nan 0.000 0.539 338 L N 2.392 123.592 121.223 -0.038 0.000 2.268 338 L HA 0.156 4.496 4.340 -0.000 0.000 0.289 338 L C 0.719 177.585 176.870 -0.006 0.000 1.064 338 L CA -0.209 54.623 54.840 -0.013 0.000 0.824 338 L CB 0.871 42.913 42.059 -0.029 0.000 1.202 338 L HN 0.000 nan 8.230 nan 0.000 0.433 339 L N 4.180 125.415 121.223 0.020 0.000 2.072 339 L HA 0.217 4.557 4.340 -0.000 0.000 0.205 339 L C 0.516 177.390 176.870 0.007 0.000 1.079 339 L CA 1.178 56.029 54.840 0.018 0.000 0.752 339 L CB -0.133 41.951 42.059 0.042 0.000 0.906 339 L HN 0.791 nan 8.230 nan 0.000 0.436 340 R N -0.899 119.618 120.500 0.029 0.000 2.728 340 R HA 0.261 4.601 4.340 -0.000 0.000 0.259 340 R C -1.415 174.898 176.300 0.021 0.000 1.057 340 R CA -0.255 55.826 56.100 -0.032 0.000 0.908 340 R CB 0.398 30.651 30.300 -0.078 0.000 1.259 340 R HN 0.223 nan 8.270 nan 0.000 0.472 341 N N 3.235 121.898 118.700 -0.062 0.000 2.546 341 N HA 0.223 4.963 4.740 -0.000 0.000 0.238 341 N C -1.172 174.290 175.510 -0.080 0.000 0.984 341 N CA -0.287 52.769 53.050 0.010 0.000 0.935 341 N CB 0.515 39.014 38.487 0.019 0.000 1.122 341 N HN 0.408 nan 8.380 nan 0.000 0.510 342 Y N 2.193 122.513 120.300 0.033 0.000 2.531 342 Y HA 0.107 4.657 4.550 -0.000 0.000 0.347 342 Y C 1.082 176.990 175.900 0.013 0.000 1.024 342 Y CA 0.043 58.167 58.100 0.039 0.000 1.306 342 Y CB 1.087 39.590 38.460 0.071 0.000 1.149 342 Y HN 0.272 nan 8.280 nan 0.000 0.527 343 T N 2.942 117.538 114.554 0.071 0.000 2.855 343 T HA 0.242 4.592 4.350 -0.000 0.000 0.281 343 T C 0.560 175.217 174.700 -0.071 0.000 1.007 343 T CA -0.570 61.546 62.100 0.028 0.000 1.009 343 T CB 1.111 70.003 68.868 0.041 0.000 0.983 343 T HN 0.771 nan 8.240 nan 0.000 0.455 344 Q N 2.042 121.775 119.800 -0.112 0.000 2.392 344 Q HA 0.201 4.541 4.340 -0.000 0.000 0.203 344 Q C -0.008 175.937 176.000 -0.092 0.000 0.917 344 Q CA -0.128 55.513 55.803 -0.269 0.000 0.939 344 Q CB 0.325 28.919 28.738 -0.239 0.000 1.063 344 Q HN 0.483 nan 8.270 nan 0.000 0.516 345 N N 1.080 119.780 118.700 -0.001 0.000 2.530 345 N HA 0.085 4.825 4.740 -0.000 0.000 0.273 345 N C 0.598 176.140 175.510 0.053 0.000 1.173 345 N CA 0.080 53.172 53.050 0.071 0.000 0.967 345 N CB 0.868 39.426 38.487 0.120 0.000 1.109 345 N HN 0.231 nan 8.380 nan 0.000 0.453 346 I N -1.884 118.728 120.570 0.070 0.000 3.928 346 I HA 0.189 4.358 4.170 -0.000 0.000 0.335 346 I C 0.501 176.701 176.117 0.140 0.000 1.325 346 I CA -0.141 61.204 61.300 0.074 0.000 1.107 346 I CB -0.036 37.986 38.000 0.037 0.000 1.014 346 I HN 0.208 nan 8.210 nan 0.000 0.400 347 D N 0.544 121.023 120.400 0.130 0.000 2.363 347 D HA -0.197 4.443 4.640 -0.000 0.000 0.220 347 D C 1.061 177.452 176.300 0.152 0.000 0.994 347 D CA 0.365 54.449 54.000 0.140 0.000 0.890 347 D CB -0.640 40.234 40.800 0.123 0.000 0.906 347 D HN 0.575 nan 8.370 nan 0.000 0.530 348 N N -0.439 118.332 118.700 0.119 0.000 2.714 348 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 348 N C 0.354 175.896 175.510 0.054 0.000 1.117 348 N CA 0.323 53.416 53.050 0.072 0.000 0.719 348 N CB -0.961 37.577 38.487 0.086 0.000 1.081 348 N HN 0.324 nan 8.380 nan 0.000 0.557 349 L N -0.140 121.124 121.223 0.067 0.000 2.478 349 L HA -0.033 4.307 4.340 -0.000 0.000 0.223 349 L C 1.874 178.658 176.870 -0.142 0.000 1.140 349 L CA 0.565 55.427 54.840 0.037 0.000 0.842 349 L CB -0.138 41.846 42.059 -0.126 0.000 0.953 349 L HN 0.145 nan 8.230 nan 0.000 0.452 350 E N 0.303 120.436 120.200 -0.111 0.000 2.153 350 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 350 E C 2.358 178.873 176.600 -0.141 0.000 0.988 350 E CA 1.464 57.824 56.400 -0.068 0.000 0.811 350 E CB -0.147 29.566 29.700 0.021 0.000 0.746 350 E HN 0.505 nan 8.360 nan 0.000 0.466 351 S N -0.046 115.530 115.700 -0.207 0.000 2.348 351 S HA -0.247 4.223 4.470 -0.000 0.000 0.221 351 S C 2.026 176.433 174.600 -0.323 0.000 1.033 351 S CA 1.155 59.174 58.200 -0.301 0.000 1.010 351 S CB -0.958 61.975 63.200 -0.445 0.000 0.891 351 S HN 0.367 nan 8.310 nan 0.000 0.442 352 Y N 2.293 122.527 120.300 -0.110 0.000 2.207 352 Y HA 0.034 4.584 4.550 -0.000 0.000 0.287 352 Y C 2.918 178.553 175.900 -0.442 0.000 1.156 352 Y CA 0.620 58.651 58.100 -0.115 0.000 1.182 352 Y CB -0.598 37.902 38.460 0.067 0.000 0.979 352 Y HN 0.428 nan 8.280 nan 0.000 0.521 353 A N -0.191 122.315 122.820 -0.524 0.000 2.209 353 A HA 0.270 4.590 4.320 -0.000 0.000 0.212 353 A C 2.055 179.353 177.584 -0.476 0.000 1.158 353 A CA 1.093 52.541 52.037 -0.982 0.000 0.742 353 A CB -1.045 17.648 19.000 -0.511 0.000 0.790 353 A HN 0.662 nan 8.150 nan 0.000 0.472 354 G N -1.285 107.346 108.800 -0.281 0.000 2.159 354 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.227 354 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.227 354 G C 0.098 174.918 174.900 -0.133 0.000 0.986 354 G CA 0.041 45.035 45.100 -0.177 0.000 0.651 354 G HN 0.443 nan 8.290 nan 0.000 0.523 355 I N 2.604 123.099 120.570 -0.125 0.000 2.556 355 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 355 I C 1.453 177.512 176.117 -0.095 0.000 1.114 355 I CA 0.316 61.564 61.300 -0.086 0.000 1.418 355 I CB 1.142 39.114 38.000 -0.046 0.000 1.394 355 I HN 0.391 nan 8.210 nan 0.000 0.552 356 S N 2.836 118.484 115.700 -0.087 0.000 2.593 356 S HA 0.086 4.556 4.470 -0.000 0.000 0.269 356 S C 1.324 175.869 174.600 -0.090 0.000 1.334 356 S CA -0.113 58.035 58.200 -0.088 0.000 1.015 356 S CB 1.326 64.478 63.200 -0.079 0.000 0.912 356 S HN 0.800 nan 8.310 nan 0.000 0.541 357 T N -0.934 113.567 114.554 -0.089 0.000 2.821 357 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 357 T C 1.025 175.671 174.700 -0.090 0.000 1.046 357 T CA 1.393 63.440 62.100 -0.089 0.000 1.139 357 T CB -0.733 68.086 68.868 -0.081 0.000 0.871 357 T HN 0.604 nan 8.240 nan 0.000 0.454 358 D N 1.247 121.596 120.400 -0.084 0.000 2.144 358 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 358 D C 2.108 178.348 176.300 -0.101 0.000 0.984 358 D CA 0.888 54.837 54.000 -0.085 0.000 0.834 358 D CB -0.086 40.671 40.800 -0.072 0.000 0.955 358 D HN 0.303 nan 8.370 nan 0.000 0.465 359 K N -0.112 120.229 120.400 -0.098 0.000 2.418 359 K HA 0.061 4.381 4.320 -0.000 0.000 0.195 359 K C 0.521 177.038 176.600 -0.139 0.000 1.035 359 K CA -0.175 56.050 56.287 -0.105 0.000 1.003 359 K CB 0.134 32.586 32.500 -0.080 0.000 0.793 359 K HN 0.149 nan 8.250 nan 0.000 0.494 360 L N 0.846 121.985 121.223 -0.140 0.000 2.295 360 L HA 0.282 4.622 4.340 -0.000 0.000 0.285 360 L C -0.944 175.805 176.870 -0.202 0.000 1.035 360 L CA -0.628 54.123 54.840 -0.149 0.000 0.806 360 L CB 1.763 43.762 42.059 -0.099 0.000 1.214 360 L HN -0.290 nan 8.230 nan 0.000 0.426 361 V N 5.279 125.023 119.914 -0.283 0.000 2.350 361 V HA 0.357 4.477 4.120 -0.000 0.000 0.285 361 V C -0.157 175.872 176.094 -0.108 0.000 1.014 361 V CA -0.532 61.620 62.300 -0.247 0.000 0.831 361 V CB 1.244 32.789 31.823 -0.463 0.000 1.000 361 V HN 0.737 nan 8.190 nan 0.000 0.433 362 Q N 2.679 122.443 119.800 -0.060 0.000 2.553 362 Q HA 0.147 4.487 4.340 -0.000 0.000 0.221 362 Q C 0.871 176.854 176.000 -0.027 0.000 1.219 362 Q CA -0.364 55.415 55.803 -0.040 0.000 0.955 362 Q CB 0.597 29.314 28.738 -0.034 0.000 1.399 362 Q HN 0.938 nan 8.270 nan 0.000 0.551 363 C N 0.562 119.829 119.300 -0.054 0.000 2.422 363 C HA -0.132 4.328 4.460 -0.000 0.000 0.279 363 C C 1.266 176.213 174.990 -0.073 0.000 1.305 363 C CA 0.709 59.670 59.018 -0.095 0.000 1.757 363 C CB -0.741 26.832 27.740 -0.277 0.000 1.962 363 C HN 0.807 nan 8.230 nan 0.000 0.499 364 H N -0.737 118.243 119.070 -0.149 0.000 2.475 364 H HA 0.376 4.931 4.556 -0.000 0.000 0.276 364 H C 1.381 176.599 175.328 -0.184 0.000 1.126 364 H CA -0.031 55.890 56.048 -0.212 0.000 1.023 364 H CB 0.023 29.619 29.762 -0.277 0.000 1.669 364 H HN 0.521 nan 8.280 nan 0.000 0.573 365 G N 1.546 110.331 108.800 -0.024 0.000 2.601 365 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 365 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 365 G C -0.080 174.782 174.900 -0.063 0.000 1.289 365 G CA 0.001 45.067 45.100 -0.057 0.000 0.920 365 G HN 0.752 nan 8.290 nan 0.000 0.571 366 S N -2.851 112.798 115.700 -0.085 0.000 2.661 366 S HA 0.637 5.107 4.470 -0.000 0.000 0.268 366 S C 0.011 174.557 174.600 -0.091 0.000 1.162 366 S CA 0.165 58.338 58.200 -0.044 0.000 0.817 366 S CB 0.794 64.023 63.200 0.048 0.000 1.141 366 S HN 1.159 nan 8.310 nan 0.000 0.477 367 F N 1.321 121.348 119.950 0.128 0.000 2.769 367 F HA 0.369 4.895 4.527 -0.000 0.000 0.304 367 F C 2.391 178.301 175.800 0.182 0.000 1.158 367 F CA 0.362 58.495 58.000 0.221 0.000 1.398 367 F CB -0.326 38.891 39.000 0.363 0.000 1.094 367 F HN 0.808 nan 8.300 nan 0.000 0.553 368 A N -0.406 122.538 122.820 0.207 0.000 1.940 368 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 368 A C 1.313 178.930 177.584 0.054 0.000 1.176 368 A CA 1.896 54.000 52.037 0.112 0.000 0.631 368 A CB -0.779 18.245 19.000 0.040 0.000 0.814 368 A HN 0.306 nan 8.150 nan 0.000 0.446 369 T N -4.880 109.700 114.554 0.042 0.000 2.883 369 T HA 0.739 5.089 4.350 -0.000 0.000 0.301 369 T C -0.711 173.997 174.700 0.014 0.000 1.158 369 T CA -0.208 61.884 62.100 -0.013 0.000 1.007 369 T CB 1.757 70.593 68.868 -0.054 0.000 1.186 369 T HN 1.126 nan 8.240 nan 0.000 0.499 370 A N 0.859 123.669 122.820 -0.017 0.000 2.498 370 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 370 A C -0.469 177.091 177.584 -0.039 0.000 1.075 370 A CA -0.893 51.158 52.037 0.023 0.000 0.714 370 A CB 1.818 20.890 19.000 0.120 0.000 1.299 370 A HN 0.915 nan 8.150 nan 0.000 0.407 371 T N 0.652 115.213 114.554 0.012 0.000 2.886 371 T HA 0.364 4.714 4.350 -0.000 0.000 0.292 371 T C -0.456 174.308 174.700 0.108 0.000 1.012 371 T CA -0.273 61.845 62.100 0.030 0.000 0.982 371 T CB 1.102 69.989 68.868 0.031 0.000 1.018 371 T HN 1.029 nan 8.240 nan 0.000 0.451 372 C N 4.459 123.858 119.300 0.164 0.000 2.648 372 C HA 0.236 4.696 4.460 -0.000 0.000 0.415 372 C C 2.294 177.315 174.990 0.053 0.000 1.366 372 C CA -0.116 58.996 59.018 0.156 0.000 1.756 372 C CB -1.342 26.526 27.740 0.212 0.000 2.549 372 C HN 0.852 nan 8.230 nan 0.000 0.597 373 V N 4.340 124.285 119.914 0.053 0.000 3.141 373 V HA 0.006 4.126 4.120 -0.000 0.000 0.265 373 V C 1.614 177.637 176.094 -0.119 0.000 1.126 373 V CA 2.274 64.592 62.300 0.029 0.000 1.141 373 V CB -1.105 30.781 31.823 0.104 0.000 0.743 373 V HN 0.953 nan 8.190 nan 0.000 0.492 374 T N 0.544 114.958 114.554 -0.235 0.000 2.980 374 T HA -0.031 4.319 4.350 -0.000 0.000 0.239 374 T C 1.778 176.178 174.700 -0.499 0.000 1.011 374 T CA 1.537 63.435 62.100 -0.338 0.000 1.171 374 T CB -0.145 68.436 68.868 -0.479 0.000 0.873 374 T HN 0.827 nan 8.240 nan 0.000 0.431 375 C N 0.702 119.771 119.300 -0.386 0.000 2.926 375 C HA 0.370 4.830 4.460 -0.000 0.000 0.272 375 C C 1.055 175.917 174.990 -0.213 0.000 1.249 375 C CA -0.336 58.523 59.018 -0.264 0.000 1.691 375 C CB -1.113 26.596 27.740 -0.052 0.000 1.983 375 C HN 0.709 nan 8.230 nan 0.000 0.615 376 H N -3.530 115.611 119.070 0.118 0.000 3.415 376 H HA -0.196 4.360 4.556 -0.000 0.000 0.213 376 H C 0.132 175.556 175.328 0.161 0.000 1.091 376 H CA 1.461 57.574 56.048 0.109 0.000 1.182 376 H CB -2.417 27.383 29.762 0.063 0.000 1.160 376 H HN 0.775 nan 8.280 nan 0.000 0.319 377 W N 3.719 125.052 121.300 0.057 0.000 2.343 377 W HA 0.140 4.800 4.660 -0.000 0.000 0.337 377 W C 0.490 177.061 176.519 0.088 0.000 1.320 377 W CA 0.645 58.030 57.345 0.066 0.000 1.290 377 W CB 0.268 29.800 29.460 0.120 0.000 1.206 377 W HN 0.212 nan 8.180 nan 0.000 0.565 378 N N 6.257 124.668 118.700 -0.482 0.000 2.321 378 N HA 0.572 5.312 4.740 -0.000 0.000 0.299 378 N C -1.465 173.559 175.510 -0.811 0.000 1.048 378 N CA -0.489 52.285 53.050 -0.459 0.000 0.836 378 N CB 1.039 39.397 38.487 -0.215 0.000 1.269 378 N HN 0.580 nan 8.380 nan 0.000 0.486 379 L N 0.249 121.090 121.223 -0.637 0.000 2.409 379 L HA 0.768 5.108 4.340 -0.000 0.000 0.255 379 L C -2.913 173.796 176.870 -0.268 0.000 1.027 379 L CA -2.199 52.297 54.840 -0.573 0.000 0.834 379 L CB 1.648 43.254 42.059 -0.756 0.000 1.426 379 L HN 0.282 nan 8.230 nan 0.000 0.411 380 P HA 0.112 nan 4.420 nan 0.000 0.265 380 P C 0.658 177.882 177.300 -0.126 0.000 1.193 380 P CA 0.209 63.232 63.100 -0.128 0.000 0.765 380 P CB 1.039 32.672 31.700 -0.112 0.000 0.823 381 G N 3.091 111.842 108.800 -0.081 0.000 2.443 381 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 381 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 381 G C 1.120 175.834 174.900 -0.311 0.000 1.131 381 G CA 0.291 45.392 45.100 0.001 0.000 0.775 381 G HN 0.671 nan 8.290 nan 0.000 0.547 382 E N 0.431 120.234 120.200 -0.663 0.000 2.265 382 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 382 E C 2.235 178.488 176.600 -0.580 0.000 0.996 382 E CA 0.472 56.149 56.400 -1.205 0.000 0.832 382 E CB -0.368 28.914 29.700 -0.698 0.000 0.756 382 E HN 0.400 nan 8.360 nan 0.000 0.491 383 R N 1.362 121.703 120.500 -0.265 0.000 2.193 383 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 383 R C 2.288 178.587 176.300 -0.002 0.000 1.110 383 R CA 1.399 57.444 56.100 -0.092 0.000 0.988 383 R CB -0.295 29.983 30.300 -0.035 0.000 0.871 383 R HN 0.533 nan 8.270 nan 0.000 0.458 384 I N -3.537 117.063 120.570 0.049 0.000 3.956 384 I HA 0.106 4.276 4.170 -0.000 0.000 0.333 384 I C 0.688 177.006 176.117 0.336 0.000 1.302 384 I CA -0.151 61.269 61.300 0.199 0.000 1.122 384 I CB -0.020 38.151 38.000 0.285 0.000 1.013 384 I HN -0.187 nan 8.210 nan 0.000 0.405 385 F N 2.402 122.402 119.950 0.084 0.000 2.186 385 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 385 F C 2.211 178.032 175.800 0.035 0.000 1.090 385 F CA 0.892 58.918 58.000 0.043 0.000 1.307 385 F CB -1.254 37.746 39.000 0.000 0.000 1.019 385 F HN 0.241 nan 8.300 nan 0.000 0.489 386 N N 0.511 119.345 118.700 0.223 0.000 2.188 386 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 386 N C 1.818 177.387 175.510 0.098 0.000 1.018 386 N CA 0.878 54.003 53.050 0.126 0.000 0.858 386 N CB -0.279 38.260 38.487 0.087 0.000 0.989 386 N HN 0.154 nan 8.380 nan 0.000 0.426 387 K N 0.888 121.349 120.400 0.102 0.000 2.057 387 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 387 K C 1.992 178.642 176.600 0.082 0.000 1.049 387 K CA 0.563 56.888 56.287 0.064 0.000 0.931 387 K CB -0.205 32.315 32.500 0.033 0.000 0.714 387 K HN 0.130 nan 8.250 nan 0.000 0.440 388 I N 0.413 121.077 120.570 0.156 0.000 2.208 388 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 388 I C 2.187 178.363 176.117 0.098 0.000 1.097 388 I CA 1.342 62.757 61.300 0.190 0.000 1.363 388 I CB -0.156 37.980 38.000 0.228 0.000 1.051 388 I HN 0.144 nan 8.210 nan 0.000 0.413 389 R N 0.428 120.969 120.500 0.068 0.000 2.115 389 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 389 R C 1.403 177.726 176.300 0.039 0.000 1.111 389 R CA 0.853 56.974 56.100 0.034 0.000 0.976 389 R CB -0.198 30.119 30.300 0.029 0.000 0.870 389 R HN 0.398 nan 8.270 nan 0.000 0.445 390 N N 0.991 119.719 118.700 0.047 0.000 2.314 390 N HA 0.066 4.806 4.740 -0.000 0.000 0.200 390 N C -0.011 175.525 175.510 0.044 0.000 1.135 390 N CA 0.244 53.318 53.050 0.039 0.000 0.835 390 N CB 0.478 38.986 38.487 0.035 0.000 0.989 390 N HN 0.144 nan 8.380 nan 0.000 0.478 391 L N 0.184 121.443 121.223 0.060 0.000 3.843 391 L HA -0.260 4.080 4.340 -0.000 0.000 0.411 391 L C -0.435 176.469 176.870 0.057 0.000 1.205 391 L CA 0.963 55.849 54.840 0.076 0.000 0.945 391 L CB -1.963 40.136 42.059 0.066 0.000 1.929 391 L HN 0.186 nan 8.230 nan 0.000 0.934 392 E N 0.261 120.473 120.200 0.020 0.000 2.222 392 E HA 0.600 4.950 4.350 -0.000 0.000 0.272 392 E C 0.004 176.510 176.600 -0.155 0.000 0.982 392 E CA -1.058 55.325 56.400 -0.029 0.000 0.842 392 E CB 1.890 31.581 29.700 -0.015 0.000 1.144 392 E HN 0.142 nan 8.360 nan 0.000 0.397 393 L N 3.812 124.936 121.223 -0.165 0.000 2.418 393 L HA 0.195 4.535 4.340 -0.000 0.000 0.274 393 L C -2.050 174.678 176.870 -0.236 0.000 1.135 393 L CA -1.807 52.847 54.840 -0.309 0.000 0.870 393 L CB 0.114 42.085 42.059 -0.146 0.000 1.154 393 L HN 0.200 nan 8.230 nan 0.000 0.462 394 P HA 0.271 nan 4.420 nan 0.000 0.282 394 P C -0.785 176.533 177.300 0.030 0.000 1.274 394 P CA -0.156 62.902 63.100 -0.070 0.000 0.770 394 P CB 0.748 32.452 31.700 0.006 0.000 0.867 395 L N 2.849 124.109 121.223 0.061 0.000 2.334 395 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 395 L C 0.704 177.655 176.870 0.135 0.000 1.036 395 L CA -1.070 53.837 54.840 0.113 0.000 0.807 395 L CB 1.776 43.940 42.059 0.174 0.000 1.231 395 L HN 0.419 nan 8.230 nan 0.000 0.438 396 C N 4.945 124.345 119.300 0.167 0.000 2.629 396 C HA 0.192 4.652 4.460 -0.000 0.000 0.410 396 C C -0.646 174.361 174.990 0.028 0.000 1.339 396 C CA -1.201 57.918 59.018 0.169 0.000 1.810 396 C CB 0.137 27.996 27.740 0.200 0.000 2.549 396 C HN 0.624 nan 8.230 nan 0.000 0.589 397 P HA -0.071 nan 4.420 nan 0.000 0.223 397 P C 0.662 177.688 177.300 -0.456 0.000 1.151 397 P CA 1.598 64.444 63.100 -0.423 0.000 0.787 397 P CB -0.029 31.270 31.700 -0.668 0.000 0.788 398 Y N -0.901 119.255 120.300 -0.241 0.000 2.314 398 Y HA -0.028 4.522 4.550 -0.000 0.000 0.294 398 Y C 2.573 178.459 175.900 -0.024 0.000 1.119 398 Y CA 0.682 58.681 58.100 -0.169 0.000 1.179 398 Y CB -1.002 37.301 38.460 -0.262 0.000 1.025 398 Y HN -0.045 nan 8.280 nan 0.000 0.541 399 C N -0.725 118.667 119.300 0.152 0.000 2.562 399 C HA -0.045 4.415 4.460 -0.000 0.000 0.266 399 C C 2.398 177.529 174.990 0.235 0.000 1.382 399 C CA -0.243 58.876 59.018 0.169 0.000 1.742 399 C CB -1.686 26.089 27.740 0.057 0.000 1.812 399 C HN 0.575 nan 8.230 nan 0.000 0.559 400 Y N 2.526 122.854 120.300 0.046 0.000 2.224 400 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 400 Y C 2.522 178.453 175.900 0.052 0.000 1.146 400 Y CA 1.840 59.967 58.100 0.044 0.000 1.182 400 Y CB -0.310 38.136 38.460 -0.023 0.000 0.983 400 Y HN 0.219 nan 8.280 nan 0.000 0.524 401 K N 0.684 121.131 120.400 0.077 0.000 2.009 401 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 401 K C 2.379 178.918 176.600 -0.102 0.000 1.049 401 K CA 2.276 58.542 56.287 -0.035 0.000 0.929 401 K CB -0.306 32.208 32.500 0.022 0.000 0.714 401 K HN 0.308 nan 8.250 nan 0.000 0.440 402 K N 1.511 121.897 120.400 -0.023 0.000 2.097 402 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 402 K C 2.061 178.576 176.600 -0.142 0.000 1.050 402 K CA 1.738 57.938 56.287 -0.145 0.000 0.938 402 K CB -0.632 31.871 32.500 0.004 0.000 0.718 402 K HN 0.340 nan 8.250 nan 0.000 0.442 403 R N 0.277 120.872 120.500 0.159 0.000 2.096 403 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 403 R C 2.672 179.040 176.300 0.114 0.000 1.139 403 R CA 2.678 58.950 56.100 0.287 0.000 0.952 403 R CB -0.731 29.720 30.300 0.253 0.000 0.854 403 R HN 0.473 nan 8.270 nan 0.000 0.436 404 R N 1.030 121.420 120.500 -0.182 0.000 2.115 404 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 404 R C 2.171 178.384 176.300 -0.145 0.000 1.111 404 R CA 1.821 57.788 56.100 -0.222 0.000 0.976 404 R CB -1.163 28.874 30.300 -0.439 0.000 0.870 404 R HN 0.675 nan 8.270 nan 0.000 0.445 405 E N -0.701 119.370 120.200 -0.214 0.000 2.051 405 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 405 E C 1.879 178.340 176.600 -0.231 0.000 0.991 405 E CA 1.642 57.883 56.400 -0.266 0.000 0.799 405 E CB -0.204 29.249 29.700 -0.411 0.000 0.748 405 E HN 0.833 nan 8.360 nan 0.000 0.449 406 Y N -1.252 118.919 120.300 -0.214 0.000 2.314 406 Y HA -0.055 4.495 4.550 -0.000 0.000 0.293 406 Y C 0.656 176.177 175.900 -0.632 0.000 1.129 406 Y CA -0.040 57.788 58.100 -0.454 0.000 1.201 406 Y CB 0.347 38.455 38.460 -0.587 0.000 0.999 406 Y HN -0.058 nan 8.280 nan 0.000 0.541 407 F N 1.129 121.097 119.950 0.031 0.000 2.471 407 F HA 0.341 4.868 4.527 -0.000 0.000 0.318 407 F C -2.077 173.701 175.800 -0.038 0.000 1.308 407 F CA -2.737 55.262 58.000 -0.002 0.000 1.162 407 F CB -0.206 38.803 39.000 0.014 0.000 1.383 407 F HN -0.132 nan 8.300 nan 0.000 0.552 427 R N 2.473 122.875 120.500 -0.163 0.000 2.486 427 R HA 0.265 4.605 4.340 -0.000 0.000 0.303 427 R C -2.233 173.840 176.300 -0.378 0.000 0.958 427 R CA -0.610 55.323 56.100 -0.278 0.000 1.077 427 R CB 0.070 30.107 30.300 -0.438 0.000 0.921 427 R HN 0.212 nan 8.270 nan 0.000 0.406 428 P HA 0.065 nan 4.420 nan 0.000 0.269 428 P C -2.194 174.683 177.300 -0.705 0.000 1.209 428 P CA -1.292 61.389 63.100 -0.698 0.000 0.776 428 P CB 0.528 31.513 31.700 -1.191 0.000 0.876 429 P HA -0.113 nan 4.420 nan 0.000 0.230 429 P C 0.621 177.807 177.300 -0.190 0.000 1.158 429 P CA 1.211 64.155 63.100 -0.259 0.000 0.769 429 P CB -0.301 31.339 31.700 -0.100 0.000 0.807 430 Y N -2.178 118.057 120.300 -0.110 0.000 2.466 430 Y HA 0.327 4.877 4.550 -0.000 0.000 0.272 430 Y C 0.751 176.578 175.900 -0.123 0.000 1.169 430 Y CA -1.316 56.731 58.100 -0.087 0.000 1.285 430 Y CB -0.715 37.711 38.460 -0.056 0.000 1.078 430 Y HN -0.265 nan 8.280 nan 0.000 0.523 431 I N 3.353 123.739 120.570 -0.307 0.000 2.371 431 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 431 I C 0.146 176.199 176.117 -0.107 0.000 1.028 431 I CA -1.075 60.069 61.300 -0.260 0.000 1.345 431 I CB 0.870 38.432 38.000 -0.730 0.000 1.407 431 I HN 0.217 nan 8.210 nan 0.000 0.501 432 L N 6.083 127.313 121.223 0.012 0.000 2.439 432 L HA 0.319 4.659 4.340 -0.000 0.000 0.259 432 L C 1.540 178.472 176.870 0.104 0.000 1.129 432 L CA -0.621 54.193 54.840 -0.044 0.000 0.803 432 L CB 0.453 42.452 42.059 -0.101 0.000 1.161 432 L HN 0.489 nan 8.230 nan 0.000 0.462 433 N N 0.210 118.905 118.700 -0.008 0.000 2.443 433 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 433 N C 1.580 176.966 175.510 -0.207 0.000 1.037 433 N CA 1.236 54.258 53.050 -0.047 0.000 0.896 433 N CB -0.070 38.386 38.487 -0.051 0.000 0.959 433 N HN 0.653 nan 8.380 nan 0.000 0.442 434 S N -0.835 114.781 115.700 -0.140 0.000 2.607 434 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 434 S C 0.589 175.171 174.600 -0.031 0.000 0.969 434 S CA -0.488 57.628 58.200 -0.139 0.000 0.927 434 S CB -0.732 62.380 63.200 -0.146 0.000 0.772 434 S HN 0.310 nan 8.310 nan 0.000 0.533 435 Y N 3.305 123.571 120.300 -0.057 0.000 2.802 435 Y HA 0.318 4.867 4.550 -0.000 0.000 0.333 435 Y C 1.374 177.302 175.900 0.048 0.000 1.244 435 Y CA 0.885 59.022 58.100 0.061 0.000 1.558 435 Y CB -0.450 38.148 38.460 0.231 0.000 1.233 435 Y HN 0.413 nan 8.280 nan 0.000 0.547 436 G N 3.950 112.510 108.800 -0.401 0.000 2.179 436 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 436 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 436 G C -0.552 174.365 174.900 0.028 0.000 1.010 436 G CA 0.233 45.246 45.100 -0.145 0.000 0.736 436 G HN 0.702 nan 8.290 nan 0.000 0.513 437 V N 1.303 121.237 119.914 0.034 0.000 2.439 437 V HA 0.526 4.646 4.120 -0.000 0.000 0.282 437 V C 1.074 177.301 176.094 0.221 0.000 1.039 437 V CA -0.805 61.566 62.300 0.119 0.000 0.913 437 V CB 1.588 33.462 31.823 0.084 0.000 0.983 437 V HN 0.339 nan 8.190 nan 0.000 0.460 438 L N 4.688 126.067 121.223 0.259 0.000 2.380 438 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 438 L C 0.279 177.421 176.870 0.453 0.000 1.138 438 L CA 0.125 55.145 54.840 0.300 0.000 0.832 438 L CB 0.278 42.498 42.059 0.269 0.000 1.124 438 L HN 0.579 nan 8.230 nan 0.000 0.454 439 K N 4.984 125.546 120.400 0.270 0.000 2.292 439 K HA 0.477 4.797 4.320 -0.000 0.000 0.257 439 K C -2.564 174.051 176.600 0.024 0.000 0.940 439 K CA -1.908 54.402 56.287 0.039 0.000 0.811 439 K CB 2.065 34.320 32.500 -0.410 0.000 1.120 439 K HN 0.185 nan 8.250 nan 0.000 0.428 440 P HA 0.036 nan 4.420 nan 0.000 0.271 440 P C -0.748 176.472 177.300 -0.134 0.000 1.218 440 P CA -0.073 63.047 63.100 0.033 0.000 0.780 440 P CB 0.550 32.230 31.700 -0.032 0.000 0.901 441 D N 1.940 122.271 120.400 -0.116 0.000 2.856 441 D HA 0.089 4.729 4.640 -0.000 0.000 0.242 441 D C 0.732 176.937 176.300 -0.158 0.000 1.226 441 D CA 0.232 54.159 54.000 -0.121 0.000 0.855 441 D CB -0.610 40.145 40.800 -0.075 0.000 1.065 441 D HN 0.402 nan 8.370 nan 0.000 0.462 442 I N -2.404 118.030 120.570 -0.227 0.000 2.532 442 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 442 I C 0.099 176.151 176.117 -0.108 0.000 1.014 442 I CA -0.535 60.629 61.300 -0.228 0.000 1.340 442 I CB 1.103 38.866 38.000 -0.394 0.000 1.422 442 I HN -0.328 nan 8.210 nan 0.000 0.528 443 T N 5.782 120.234 114.554 -0.169 0.000 2.749 443 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 443 T C -0.295 174.264 174.700 -0.235 0.000 0.936 443 T CA 0.017 62.004 62.100 -0.188 0.000 1.060 443 T CB 0.028 68.727 68.868 -0.282 0.000 0.904 443 T HN 0.259 nan 8.240 nan 0.000 0.500 444 F N 1.591 121.335 119.950 -0.343 0.000 2.370 444 F HA 0.479 5.006 4.527 -0.000 0.000 0.324 444 F C 0.593 176.243 175.800 -0.251 0.000 1.116 444 F CA -1.855 56.017 58.000 -0.214 0.000 1.123 444 F CB 0.321 39.329 39.000 0.012 0.000 1.238 444 F HN 0.480 nan 8.300 nan 0.000 0.536 445 F N 1.089 121.104 119.950 0.109 0.000 2.578 445 F HA 0.339 4.866 4.527 -0.000 0.000 0.381 445 F C 1.261 177.129 175.800 0.112 0.000 1.069 445 F CA 1.128 59.158 58.000 0.049 0.000 1.231 445 F CB -0.101 38.941 39.000 0.070 0.000 1.086 445 F HN 0.686 nan 8.300 nan 0.000 0.564 446 G N 1.968 110.866 108.800 0.164 0.000 2.176 446 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 446 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 446 G C -0.040 174.801 174.900 -0.099 0.000 0.979 446 G CA 0.035 45.197 45.100 0.104 0.000 0.641 446 G HN 0.633 nan 8.290 nan 0.000 0.530 447 E N 0.453 120.499 120.200 -0.257 0.000 2.214 447 E HA 0.701 5.051 4.350 -0.000 0.000 0.274 447 E C 0.778 177.187 176.600 -0.317 0.000 0.977 447 E CA -0.294 55.778 56.400 -0.548 0.000 0.827 447 E CB 1.143 30.488 29.700 -0.592 0.000 1.130 447 E HN 0.741 nan 8.360 nan 0.000 0.394 448 A N 3.326 125.975 122.820 -0.285 0.000 2.498 448 A HA 0.163 4.483 4.320 -0.000 0.000 0.239 448 A C -0.310 177.184 177.584 -0.150 0.000 1.068 448 A CA -0.263 51.671 52.037 -0.171 0.000 0.766 448 A CB 0.090 19.014 19.000 -0.127 0.000 1.003 448 A HN 0.542 nan 8.150 nan 0.000 0.497 449 L N 2.895 124.056 121.223 -0.104 0.000 2.473 449 L HA 0.256 4.596 4.340 -0.000 0.000 0.268 449 L C -1.680 175.194 176.870 0.006 0.000 1.215 449 L CA -0.608 54.188 54.840 -0.074 0.000 0.823 449 L CB -0.443 41.540 42.059 -0.126 0.000 1.099 449 L HN 0.495 nan 8.230 nan 0.000 0.483 450 P HA 0.072 nan 4.420 nan 0.000 0.268 450 P C 0.036 177.405 177.300 0.115 0.000 1.208 450 P CA -0.116 63.008 63.100 0.040 0.000 0.777 450 P CB 0.417 32.132 31.700 0.025 0.000 0.875 451 N N 1.444 120.196 118.700 0.086 0.000 2.381 451 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 451 N C 1.439 176.920 175.510 -0.049 0.000 1.025 451 N CA 0.899 54.007 53.050 0.097 0.000 0.888 451 N CB -0.176 38.356 38.487 0.075 0.000 0.965 451 N HN 0.498 nan 8.380 nan 0.000 0.438 452 K N 0.018 120.406 120.400 -0.019 0.000 2.147 452 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 452 K C 1.859 178.451 176.600 -0.014 0.000 1.049 452 K CA 0.653 56.906 56.287 -0.058 0.000 0.936 452 K CB -0.151 32.321 32.500 -0.047 0.000 0.722 452 K HN 0.056 nan 8.250 nan 0.000 0.446 453 F N 1.667 121.608 119.950 -0.016 0.000 2.046 453 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 453 F C 2.273 178.127 175.800 0.090 0.000 1.123 453 F CA 2.494 60.545 58.000 0.086 0.000 1.199 453 F CB -0.567 38.504 39.000 0.119 0.000 0.972 453 F HN 0.295 nan 8.300 nan 0.000 0.474 454 H N -1.175 117.932 119.070 0.061 0.000 2.462 454 H HA 0.080 4.636 4.556 -0.000 0.000 0.292 454 H C 1.997 177.264 175.328 -0.103 0.000 1.049 454 H CA 1.377 57.370 56.048 -0.092 0.000 1.334 454 H CB -0.619 29.176 29.762 0.056 0.000 1.404 454 H HN 0.239 nan 8.280 nan 0.000 0.544 455 K N 0.621 120.596 120.400 -0.708 0.000 2.026 455 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 455 K C 2.326 178.801 176.600 -0.207 0.000 1.048 455 K CA 1.606 57.629 56.287 -0.441 0.000 0.929 455 K CB -0.016 32.237 32.500 -0.410 0.000 0.713 455 K HN 0.270 nan 8.250 nan 0.000 0.439 456 S N 1.094 116.690 115.700 -0.172 0.000 2.371 456 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 456 S C 1.923 176.501 174.600 -0.037 0.000 1.029 456 S CA 0.837 58.988 58.200 -0.081 0.000 0.978 456 S CB -0.144 63.015 63.200 -0.068 0.000 0.833 456 S HN 0.173 nan 8.310 nan 0.000 0.466 457 I N 1.901 122.387 120.570 -0.140 0.000 2.439 457 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 457 I C 2.294 178.321 176.117 -0.150 0.000 1.139 457 I CA 0.936 62.104 61.300 -0.219 0.000 1.438 457 I CB -0.300 37.334 38.000 -0.610 0.000 1.085 457 I HN 0.086 nan 8.210 nan 0.000 0.427 458 R N 0.285 120.715 120.500 -0.117 0.000 2.091 458 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 458 R C 1.987 178.259 176.300 -0.047 0.000 1.136 458 R CA 1.688 57.750 56.100 -0.063 0.000 0.959 458 R CB -0.078 30.208 30.300 -0.024 0.000 0.856 458 R HN 0.334 nan 8.270 nan 0.000 0.437 459 E N 0.302 120.476 120.200 -0.043 0.000 2.122 459 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 459 E C 1.585 178.174 176.600 -0.020 0.000 0.977 459 E CA 0.826 57.209 56.400 -0.028 0.000 0.820 459 E CB -0.161 29.521 29.700 -0.029 0.000 0.770 459 E HN 0.399 nan 8.360 nan 0.000 0.462 460 D N 1.243 121.637 120.400 -0.011 0.000 2.178 460 D HA -0.115 4.524 4.640 -0.000 0.000 0.202 460 D C 2.147 178.437 176.300 -0.017 0.000 0.974 460 D CA 0.708 54.716 54.000 0.012 0.000 0.841 460 D CB -0.305 40.549 40.800 0.091 0.000 0.953 460 D HN 0.370 nan 8.370 nan 0.000 0.478 461 I N -1.888 118.651 120.570 -0.052 0.000 2.756 461 I HA -0.100 4.070 4.170 -0.000 0.000 0.262 461 I C 1.776 177.868 176.117 -0.042 0.000 1.225 461 I CA 0.767 62.027 61.300 -0.067 0.000 1.472 461 I CB -0.382 37.563 38.000 -0.091 0.000 1.094 461 I HN -0.104 nan 8.210 nan 0.000 0.454 462 L N 0.498 121.707 121.223 -0.024 0.000 2.395 462 L HA 0.074 4.414 4.340 -0.000 0.000 0.218 462 L C 2.114 178.990 176.870 0.010 0.000 1.130 462 L CA 0.970 55.808 54.840 -0.005 0.000 0.826 462 L CB -0.373 41.684 42.059 -0.003 0.000 0.941 462 L HN 0.314 nan 8.230 nan 0.000 0.451 463 E N -1.387 118.817 120.200 0.007 0.000 2.421 463 E HA 0.037 4.387 4.350 -0.000 0.000 0.209 463 E C 0.525 177.139 176.600 0.023 0.000 0.871 463 E CA -0.252 56.159 56.400 0.018 0.000 1.064 463 E CB 0.732 30.440 29.700 0.013 0.000 1.075 463 E HN 0.289 nan 8.360 nan 0.000 0.513 464 C N 3.511 122.816 119.300 0.009 0.000 2.334 464 C HA -0.084 4.375 4.460 -0.000 0.000 0.395 464 C C 1.003 176.000 174.990 0.011 0.000 1.507 464 C CA 0.769 59.791 59.018 0.008 0.000 1.494 464 C CB -0.339 27.387 27.740 -0.023 0.000 2.509 464 C HN 0.470 nan 8.230 nan 0.000 0.599 465 D N 2.958 123.378 120.400 0.033 0.000 2.469 465 D HA 0.313 4.953 4.640 -0.000 0.000 0.213 465 D C -0.323 176.000 176.300 0.039 0.000 1.135 465 D CA -0.035 53.993 54.000 0.047 0.000 0.834 465 D CB -0.034 40.809 40.800 0.072 0.000 1.009 465 D HN 0.412 nan 8.370 nan 0.000 0.507 466 L N 0.141 121.386 121.223 0.036 0.000 2.666 466 L HA 0.441 4.781 4.340 -0.000 0.000 0.259 466 L C -2.411 174.492 176.870 0.056 0.000 0.919 466 L CA -0.745 54.124 54.840 0.049 0.000 0.927 466 L CB 1.890 44.031 42.059 0.137 0.000 1.423 466 L HN 0.088 nan 8.230 nan 0.000 0.426 467 L N 5.817 127.058 121.223 0.029 0.000 2.341 467 L HA 0.742 5.081 4.340 -0.000 0.000 0.278 467 L C -1.357 175.565 176.870 0.087 0.000 1.005 467 L CA -0.527 54.346 54.840 0.055 0.000 0.818 467 L CB 1.384 43.454 42.059 0.018 0.000 1.259 467 L HN 0.705 nan 8.230 nan 0.000 0.418 468 I N 4.578 125.215 120.570 0.113 0.000 2.439 468 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 468 I C -0.886 175.270 176.117 0.066 0.000 1.021 468 I CA -0.466 60.886 61.300 0.087 0.000 1.091 468 I CB 1.733 39.835 38.000 0.169 0.000 1.242 468 I HN 0.517 nan 8.210 nan 0.000 0.439 469 C N 7.253 126.550 119.300 -0.004 0.000 2.322 469 C HA 0.694 5.154 4.460 -0.000 0.000 0.324 469 C C 0.030 174.951 174.990 -0.116 0.000 1.284 469 C CA -0.520 58.489 59.018 -0.015 0.000 1.606 469 C CB 0.262 28.030 27.740 0.048 0.000 2.251 469 C HN 0.562 nan 8.230 nan 0.000 0.502 470 I N 2.357 122.890 120.570 -0.061 0.000 2.534 470 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 470 I C 0.772 176.858 176.117 -0.051 0.000 1.077 470 I CA -0.030 61.223 61.300 -0.078 0.000 1.051 470 I CB 1.620 39.584 38.000 -0.060 0.000 1.234 470 I HN 0.887 nan 8.210 nan 0.000 0.425 471 G N 3.205 111.971 108.800 -0.057 0.000 2.246 471 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 471 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 471 G C -0.011 174.898 174.900 0.015 0.000 1.055 471 G CA 0.653 45.743 45.100 -0.017 0.000 0.851 471 G HN 0.773 nan 8.290 nan 0.000 0.500 472 T N -1.741 112.817 114.554 0.007 0.000 2.909 472 T HA 0.649 4.999 4.350 -0.000 0.000 0.299 472 T C 1.444 176.176 174.700 0.054 0.000 1.073 472 T CA 0.780 62.904 62.100 0.041 0.000 0.999 472 T CB 1.340 70.233 68.868 0.042 0.000 1.098 472 T HN 0.989 nan 8.240 nan 0.000 0.477 473 S N 3.165 118.920 115.700 0.093 0.000 2.527 473 S HA 0.091 4.561 4.470 -0.000 0.000 0.222 473 S C 1.224 175.943 174.600 0.198 0.000 0.985 473 S CA 0.343 58.622 58.200 0.132 0.000 0.921 473 S CB -0.622 62.662 63.200 0.141 0.000 0.772 473 S HN 1.106 nan 8.310 nan 0.000 0.529 474 L N 0.463 121.785 121.223 0.166 0.000 3.634 474 L HA -0.158 4.182 4.340 -0.000 0.000 0.423 474 L C 0.612 177.646 176.870 0.272 0.000 1.253 474 L CA 0.615 55.575 54.840 0.200 0.000 0.885 474 L CB -1.261 40.911 42.059 0.187 0.000 1.789 474 L HN 0.270 nan 8.230 nan 0.000 0.904 475 K N -1.137 119.369 120.400 0.176 0.000 2.358 475 K HA 0.385 4.705 4.320 -0.000 0.000 0.197 475 K C 0.137 176.796 176.600 0.098 0.000 1.025 475 K CA 0.206 56.553 56.287 0.100 0.000 1.104 475 K CB 0.867 33.415 32.500 0.080 0.000 0.855 475 K HN 0.255 nan 8.250 nan 0.000 0.531 476 V N 1.479 121.466 119.914 0.123 0.000 2.487 476 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 476 V C -0.196 175.953 176.094 0.091 0.000 1.028 476 V CA -1.194 61.185 62.300 0.131 0.000 0.860 476 V CB 1.508 33.423 31.823 0.154 0.000 0.991 476 V HN 0.128 nan 8.190 nan 0.000 0.427 477 A N 6.805 129.665 122.820 0.067 0.000 2.295 477 A HA 0.805 5.125 4.320 -0.000 0.000 0.318 477 A C -1.567 176.012 177.584 -0.010 0.000 1.134 477 A CA -1.682 50.377 52.037 0.038 0.000 0.827 477 A CB 1.053 20.076 19.000 0.039 0.000 1.136 477 A HN 0.646 nan 8.150 nan 0.000 0.493 478 P HA 0.004 nan 4.420 nan 0.000 0.249 478 P C 1.225 178.556 177.300 0.051 0.000 1.229 478 P CA 0.368 63.482 63.100 0.022 0.000 0.788 478 P CB 0.144 31.899 31.700 0.092 0.000 1.072 479 V N 1.812 121.703 119.914 -0.038 0.000 2.324 479 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 479 V C 2.777 178.907 176.094 0.059 0.000 1.060 479 V CA 2.722 65.029 62.300 0.012 0.000 1.042 479 V CB -1.581 30.189 31.823 -0.088 0.000 0.650 479 V HN 0.336 nan 8.190 nan 0.000 0.450 480 S N -0.587 115.153 115.700 0.067 0.000 2.474 480 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 480 S C 1.571 176.211 174.600 0.066 0.000 0.997 480 S CA 0.975 59.230 58.200 0.092 0.000 0.949 480 S CB -0.311 62.971 63.200 0.137 0.000 0.766 480 S HN 0.635 nan 8.310 nan 0.000 0.517 481 E N 1.059 121.293 120.200 0.057 0.000 2.481 481 E HA 0.225 4.575 4.350 -0.000 0.000 0.195 481 E C 1.659 178.258 176.600 -0.001 0.000 1.047 481 E CA 0.038 56.457 56.400 0.032 0.000 0.867 481 E CB -0.309 29.419 29.700 0.047 0.000 0.858 481 E HN 0.622 nan 8.360 nan 0.000 0.513 482 I N 1.079 121.646 120.570 -0.005 0.000 2.264 482 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 482 I C 2.383 178.444 176.117 -0.092 0.000 1.111 482 I CA 1.052 62.306 61.300 -0.076 0.000 1.382 482 I CB -0.391 37.532 38.000 -0.128 0.000 1.060 482 I HN 0.020 nan 8.210 nan 0.000 0.418 483 V N -1.415 118.449 119.914 -0.083 0.000 2.913 483 V HA -0.062 4.058 4.120 -0.000 0.000 0.260 483 V C 1.106 177.112 176.094 -0.147 0.000 1.098 483 V CA 1.001 63.217 62.300 -0.141 0.000 1.121 483 V CB -1.029 30.664 31.823 -0.217 0.000 0.714 483 V HN 0.308 nan 8.190 nan 0.000 0.487 487 P HA 0.182 nan 4.420 nan 0.000 0.269 487 P C 0.935 178.052 177.300 -0.303 0.000 1.215 487 P CA 0.184 63.152 63.100 -0.219 0.000 0.780 487 P CB 0.602 32.159 31.700 -0.237 0.000 0.898 488 S N 1.000 116.593 115.700 -0.178 0.000 2.419 488 S HA -0.229 4.241 4.470 -0.000 0.000 0.233 488 S C 1.561 176.086 174.600 -0.125 0.000 1.016 488 S CA 1.440 59.566 58.200 -0.124 0.000 0.974 488 S CB -1.334 61.840 63.200 -0.045 0.000 0.786 488 S HN 0.712 nan 8.310 nan 0.000 0.492 489 H N 0.339 119.377 119.070 -0.054 0.000 2.547 489 H HA 0.431 4.987 4.556 -0.000 0.000 0.272 489 H C 0.243 175.524 175.328 -0.078 0.000 0.989 489 H CA 0.177 56.193 56.048 -0.053 0.000 1.214 489 H CB -0.688 29.053 29.762 -0.034 0.000 1.389 489 H HN 0.248 nan 8.280 nan 0.000 0.577 490 V N 3.617 123.279 119.914 -0.420 0.000 2.488 490 V HA 0.174 4.293 4.120 -0.000 0.000 0.277 490 V C -2.007 173.945 176.094 -0.238 0.000 1.046 490 V CA -1.889 60.248 62.300 -0.272 0.000 0.986 490 V CB 1.048 32.697 31.823 -0.290 0.000 0.989 490 V HN 0.278 nan 8.190 nan 0.000 0.475 491 P HA 0.153 nan 4.420 nan 0.000 0.268 491 P C -0.738 176.374 177.300 -0.314 0.000 1.205 491 P CA 0.037 62.827 63.100 -0.516 0.000 0.771 491 P CB 0.353 31.424 31.700 -1.049 0.000 0.858 492 Q N 1.131 120.789 119.800 -0.236 0.000 2.325 492 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 492 Q C -1.163 174.929 176.000 0.153 0.000 1.020 492 Q CA -0.891 54.901 55.803 -0.018 0.000 0.785 492 Q CB 2.315 31.014 28.738 -0.065 0.000 1.259 492 Q HN 0.171 nan 8.270 nan 0.000 0.452 493 V N 3.124 123.100 119.914 0.103 0.000 2.604 493 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 493 V C -0.857 175.059 176.094 -0.297 0.000 1.043 493 V CA -0.858 61.368 62.300 -0.123 0.000 0.888 493 V CB 1.953 33.463 31.823 -0.522 0.000 0.995 493 V HN 0.581 nan 8.190 nan 0.000 0.429 494 L N 5.881 126.742 121.223 -0.603 0.000 2.307 494 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 494 L C -0.714 175.896 176.870 -0.433 0.000 1.023 494 L CA 0.069 54.411 54.840 -0.830 0.000 0.810 494 L CB 1.318 42.651 42.059 -1.210 0.000 1.231 494 L HN 0.565 nan 8.230 nan 0.000 0.423 495 I N 5.147 125.521 120.570 -0.327 0.000 2.439 495 I HA 0.482 4.652 4.170 -0.000 0.000 0.283 495 I C -0.803 175.203 176.117 -0.184 0.000 1.023 495 I CA -0.384 60.788 61.300 -0.213 0.000 1.100 495 I CB 1.430 39.327 38.000 -0.171 0.000 1.238 495 I HN 0.650 nan 8.210 nan 0.000 0.445 496 N N 3.635 122.238 118.700 -0.163 0.000 2.815 496 N HA 0.292 5.032 4.740 -0.000 0.000 0.253 496 N C 0.312 175.743 175.510 -0.132 0.000 1.202 496 N CA -0.673 52.295 53.050 -0.136 0.000 0.925 496 N CB 2.104 40.502 38.487 -0.149 0.000 1.622 496 N HN 0.296 nan 8.380 nan 0.000 0.497 497 R N -0.092 120.327 120.500 -0.136 0.000 2.105 497 R HA -0.023 4.317 4.340 -0.000 0.000 0.239 497 R C -0.558 175.671 176.300 -0.118 0.000 1.135 497 R CA 1.270 57.262 56.100 -0.181 0.000 0.967 497 R CB -0.117 30.060 30.300 -0.205 0.000 0.861 497 R HN 0.558 nan 8.270 nan 0.000 0.442 498 D N -0.243 120.111 120.400 -0.077 0.000 2.433 498 D HA 0.296 4.935 4.640 -0.000 0.000 0.236 498 D C -2.379 173.896 176.300 -0.041 0.000 1.026 498 D CA -1.960 52.014 54.000 -0.043 0.000 0.884 498 D CB 1.808 42.602 40.800 -0.010 0.000 1.384 498 D HN -0.099 nan 8.370 nan 0.000 0.477 499 P HA 0.053 nan 4.420 nan 0.000 0.270 499 P C -0.384 176.927 177.300 0.019 0.000 1.223 499 P CA -0.346 62.749 63.100 -0.008 0.000 0.785 499 P CB 0.729 32.438 31.700 0.015 0.000 0.923 500 V N 3.713 123.648 119.914 0.035 0.000 2.277 500 V HA 0.131 4.251 4.120 -0.000 0.000 0.269 500 V C 1.569 177.680 176.094 0.027 0.000 1.036 500 V CA -0.090 62.236 62.300 0.043 0.000 0.821 500 V CB 0.342 32.199 31.823 0.056 0.000 1.052 500 V HN 0.530 nan 8.190 nan 0.000 0.462 501 K N 2.067 122.523 120.400 0.093 0.000 2.288 501 K HA -0.113 4.207 4.320 -0.000 0.000 0.201 501 K C 1.443 178.101 176.600 0.097 0.000 1.048 501 K CA 1.412 57.755 56.287 0.095 0.000 0.956 501 K CB 0.003 32.570 32.500 0.111 0.000 0.746 501 K HN 1.004 nan 8.250 nan 0.000 0.461 502 H N -1.692 117.407 119.070 0.049 0.000 2.526 502 H HA 0.452 5.008 4.556 -0.000 0.000 0.274 502 H C 0.038 175.368 175.328 0.003 0.000 0.999 502 H CA -0.398 55.665 56.048 0.025 0.000 1.157 502 H CB 0.370 30.146 29.762 0.023 0.000 1.407 502 H HN 0.022 nan 8.280 nan 0.000 0.568 503 A N 0.553 123.207 122.820 -0.278 0.000 2.386 503 A HA 0.494 4.814 4.320 -0.000 0.000 0.308 503 A C -0.499 176.965 177.584 -0.200 0.000 1.128 503 A CA -0.998 50.863 52.037 -0.293 0.000 0.789 503 A CB 1.360 20.099 19.000 -0.435 0.000 1.325 503 A HN 0.333 nan 8.150 nan 0.000 0.437 504 E N 1.460 121.479 120.200 -0.301 0.000 2.400 504 E HA 0.293 4.643 4.350 -0.000 0.000 0.232 504 E C -1.437 174.989 176.600 -0.290 0.000 0.988 504 E CA 0.061 56.348 56.400 -0.189 0.000 0.823 504 E CB 0.377 29.999 29.700 -0.130 0.000 1.246 504 E HN 0.473 nan 8.360 nan 0.000 0.441 505 F N 1.416 121.338 119.950 -0.045 0.000 2.429 505 F HA 0.044 4.570 4.527 -0.000 0.000 0.348 505 F C 1.802 177.609 175.800 0.012 0.000 1.109 505 F CA -0.047 57.931 58.000 -0.037 0.000 1.232 505 F CB 0.838 39.810 39.000 -0.046 0.000 1.157 505 F HN 0.210 nan 8.300 nan 0.000 0.564 506 D N 1.305 121.820 120.400 0.190 0.000 2.144 506 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 506 D C 0.175 176.686 176.300 0.352 0.000 0.978 506 D CA 1.404 55.545 54.000 0.236 0.000 0.833 506 D CB 0.162 41.056 40.800 0.158 0.000 0.961 506 D HN 0.154 nan 8.370 nan 0.000 0.470 507 L N -0.338 121.074 121.223 0.315 0.000 2.464 507 L HA 0.376 4.716 4.340 -0.000 0.000 0.266 507 L C -1.404 175.528 176.870 0.104 0.000 0.965 507 L CA -0.366 54.621 54.840 0.246 0.000 0.833 507 L CB 2.558 44.756 42.059 0.231 0.000 1.296 507 L HN -0.385 nan 8.230 nan 0.000 0.405 508 S N 5.341 121.098 115.700 0.095 0.000 2.552 508 S HA 0.732 5.202 4.470 -0.000 0.000 0.314 508 S C -0.936 173.675 174.600 0.019 0.000 1.099 508 S CA -0.452 57.738 58.200 -0.016 0.000 1.070 508 S CB 1.067 64.273 63.200 0.011 0.000 0.998 508 S HN 0.542 nan 8.310 nan 0.000 0.474 509 L N 4.351 125.533 121.223 -0.069 0.000 2.298 509 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 509 L C -0.982 175.851 176.870 -0.062 0.000 1.013 509 L CA -0.531 54.291 54.840 -0.030 0.000 0.824 509 L CB 0.927 42.943 42.059 -0.070 0.000 1.221 509 L HN 0.383 nan 8.230 nan 0.000 0.418 510 L N 3.830 125.036 121.223 -0.027 0.000 2.294 510 L HA 0.905 5.245 4.340 -0.000 0.000 0.283 510 L C 0.418 177.245 176.870 -0.072 0.000 1.015 510 L CA -0.290 54.514 54.840 -0.061 0.000 0.831 510 L CB 1.429 43.461 42.059 -0.044 0.000 1.217 510 L HN 0.834 nan 8.230 nan 0.000 0.420 511 G N 1.406 110.129 108.800 -0.128 0.000 2.344 511 G HA2 0.145 4.105 3.960 -0.000 0.000 0.282 511 G HA3 0.145 4.105 3.960 -0.000 0.000 0.282 511 G C -1.909 172.860 174.900 -0.218 0.000 1.281 511 G CA -0.765 44.231 45.100 -0.173 0.000 0.877 511 G HN 0.186 nan 8.290 nan 0.000 0.494 512 Y N 0.772 121.063 120.300 -0.014 0.000 2.359 512 Y HA 0.276 4.826 4.550 -0.000 0.000 0.330 512 Y C 2.206 178.069 175.900 -0.062 0.000 1.143 512 Y CA 0.118 58.204 58.100 -0.023 0.000 1.318 512 Y CB 0.779 39.240 38.460 0.002 0.000 1.234 512 Y HN 0.653 nan 8.280 nan 0.000 0.522 513 C N 1.080 120.424 119.300 0.074 0.000 2.336 513 C HA -0.284 4.176 4.460 -0.000 0.000 0.275 513 C C 2.211 177.168 174.990 -0.055 0.000 1.175 513 C CA 1.315 60.313 59.018 -0.033 0.000 1.771 513 C CB -0.600 27.114 27.740 -0.044 0.000 2.030 513 C HN 0.879 nan 8.230 nan 0.000 0.442 514 D N 0.759 121.157 120.400 -0.002 0.000 2.123 514 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 514 D C 1.689 177.975 176.300 -0.023 0.000 0.992 514 D CA 1.449 55.438 54.000 -0.019 0.000 0.833 514 D CB -0.665 40.130 40.800 -0.009 0.000 0.954 514 D HN 0.530 nan 8.370 nan 0.000 0.455 515 D N 0.120 120.527 120.400 0.011 0.000 2.117 515 D HA -0.052 4.588 4.640 -0.000 0.000 0.198 515 D C 2.319 178.374 176.300 -0.408 0.000 0.982 515 D CA 0.379 54.352 54.000 -0.044 0.000 0.828 515 D CB -0.185 40.728 40.800 0.189 0.000 0.967 515 D HN 0.272 nan 8.370 nan 0.000 0.464 516 I N 1.002 121.415 120.570 -0.263 0.000 2.353 516 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 516 I C 2.435 178.357 176.117 -0.325 0.000 1.119 516 I CA 0.645 61.760 61.300 -0.308 0.000 1.417 516 I CB -0.106 37.785 38.000 -0.183 0.000 1.078 516 I HN -0.098 nan 8.210 nan 0.000 0.421 517 A N 1.091 123.713 122.820 -0.330 0.000 1.908 517 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 517 A C 1.774 179.302 177.584 -0.094 0.000 1.181 517 A CA 1.445 53.209 52.037 -0.455 0.000 0.627 517 A CB -0.860 17.848 19.000 -0.487 0.000 0.818 517 A HN 0.381 nan 8.150 nan 0.000 0.445 521 A N -0.092 122.847 122.820 0.199 0.000 1.902 521 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 521 A C 1.862 179.580 177.584 0.224 0.000 1.181 521 A CA 2.417 54.616 52.037 0.270 0.000 0.623 521 A CB -0.428 18.820 19.000 0.413 0.000 0.818 521 A HN 0.672 nan 8.150 nan 0.000 0.443 522 Q N -0.279 119.715 119.800 0.323 0.000 2.045 522 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 522 Q C 2.097 178.142 176.000 0.074 0.000 0.991 522 Q CA 1.992 57.952 55.803 0.262 0.000 0.851 522 Q CB -0.247 28.621 28.738 0.216 0.000 0.911 522 Q HN 0.636 nan 8.270 nan 0.000 0.418 523 K N -0.190 120.195 120.400 -0.025 0.000 2.147 523 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 523 K C 2.039 178.519 176.600 -0.200 0.000 1.049 523 K CA 1.100 57.323 56.287 -0.106 0.000 0.936 523 K CB -0.055 32.355 32.500 -0.151 0.000 0.722 523 K HN 0.262 nan 8.250 nan 0.000 0.446 524 C N 0.252 119.317 119.300 -0.391 0.000 2.472 524 C HA 0.083 4.543 4.460 -0.000 0.000 0.278 524 C C 1.391 176.145 174.990 -0.393 0.000 1.447 524 C CA 0.450 59.040 59.018 -0.714 0.000 1.773 524 C CB -1.143 25.520 27.740 -1.796 0.000 1.793 524 C HN 0.763 nan 8.230 nan 0.000 0.544 525 G N -0.441 108.291 108.800 -0.113 0.000 2.246 525 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.273 525 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.273 525 G C -0.312 174.760 174.900 0.286 0.000 1.055 525 G CA -0.062 45.092 45.100 0.090 0.000 0.851 525 G HN 0.466 nan 8.290 nan 0.000 0.500 526 W N -0.912 120.409 121.300 0.036 0.000 2.762 526 W HA 0.790 5.450 4.660 -0.000 0.000 0.355 526 W C 0.337 176.718 176.519 -0.231 0.000 1.124 526 W CA -0.986 56.309 57.345 -0.084 0.000 1.141 526 W CB 1.166 30.545 29.460 -0.135 0.000 1.432 526 W HN 0.092 nan 8.180 nan 0.000 0.586 527 T N 2.389 116.815 114.554 -0.213 0.000 2.824 527 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 527 T C -0.233 173.996 174.700 -0.786 0.000 0.993 527 T CA -0.539 61.058 62.100 -0.838 0.000 0.967 527 T CB 0.895 69.442 68.868 -0.535 0.000 0.960 527 T HN 0.042 nan 8.240 nan 0.000 0.441 528 I N 5.787 125.678 120.570 -1.131 0.000 2.396 528 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 528 I C -1.643 174.357 176.117 -0.195 0.000 1.056 528 I CA -2.190 58.893 61.300 -0.362 0.000 1.365 528 I CB 1.150 39.181 38.000 0.052 0.000 1.407 528 I HN 0.343 nan 8.210 nan 0.000 0.509 529 P HA 0.072 nan 4.420 nan 0.000 0.237 529 P C -0.711 176.707 177.300 0.197 0.000 1.788 529 P CA 0.429 63.544 63.100 0.025 0.000 1.061 529 P CB -0.087 31.603 31.700 -0.017 0.000 1.967 530 H N 2.324 121.495 119.070 0.169 0.000 2.974 530 H HA 0.122 4.678 4.556 -0.000 0.000 0.366 530 H C 1.066 176.516 175.328 0.204 0.000 1.155 530 H CA -0.515 55.666 56.048 0.222 0.000 1.186 530 H CB 2.534 32.451 29.762 0.259 0.000 1.799 530 H HN 0.100 nan 8.280 nan 0.000 0.541 531 K N 2.682 123.116 120.400 0.057 0.000 2.218 531 K HA -0.127 4.192 4.320 -0.000 0.000 0.205 531 K C 0.641 177.412 176.600 0.286 0.000 1.046 531 K CA 1.513 57.885 56.287 0.141 0.000 0.933 531 K CB 0.136 32.631 32.500 -0.008 0.000 0.728 531 K HN 0.312 nan 8.250 nan 0.000 0.454 532 K N -0.008 120.698 120.400 0.510 0.000 2.487 532 K HA -0.051 4.269 4.320 -0.000 0.000 0.192 532 K C 1.500 178.258 176.600 0.264 0.000 1.027 532 K CA 0.240 56.703 56.287 0.293 0.000 1.054 532 K CB -0.130 32.477 32.500 0.179 0.000 0.824 532 K HN 0.376 nan 8.250 nan 0.000 0.510 533 W N 2.536 123.944 121.300 0.180 0.000 2.318 533 W HA -0.298 4.362 4.660 -0.000 0.000 0.313 533 W C 0.939 177.525 176.519 0.110 0.000 1.221 533 W CA 1.633 59.064 57.345 0.144 0.000 1.266 533 W CB -0.124 29.429 29.460 0.155 0.000 1.150 533 W HN 0.173 nan 8.180 nan 0.000 0.496 534 N N 0.898 119.607 118.700 0.015 0.000 2.166 534 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 534 N C 1.044 176.465 175.510 -0.147 0.000 1.019 534 N CA 1.949 54.931 53.050 -0.113 0.000 0.856 534 N CB -0.930 37.566 38.487 0.016 0.000 0.993 534 N HN 0.215 nan 8.380 nan 0.000 0.426 535 D N 0.572 120.929 120.400 -0.072 0.000 2.117 535 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 535 D C 2.147 178.374 176.300 -0.123 0.000 0.982 535 D CA 0.499 54.453 54.000 -0.076 0.000 0.828 535 D CB -0.280 40.506 40.800 -0.024 0.000 0.967 535 D HN 0.238 nan 8.370 nan 0.000 0.464 536 L N 0.826 121.972 121.223 -0.128 0.000 2.109 536 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 536 L C 2.387 179.112 176.870 -0.242 0.000 1.086 536 L CA 0.981 55.764 54.840 -0.094 0.000 0.760 536 L CB -0.350 41.712 42.059 0.003 0.000 0.910 536 L HN 0.078 nan 8.230 nan 0.000 0.437 537 K N -0.739 119.304 120.400 -0.595 0.000 2.365 537 K HA -0.134 4.186 4.320 -0.000 0.000 0.199 537 K C 1.372 177.785 176.600 -0.312 0.000 1.045 537 K CA 1.101 57.003 56.287 -0.642 0.000 0.962 537 K CB -0.173 31.703 32.500 -1.040 0.000 0.759 537 K HN 0.215 nan 8.250 nan 0.000 0.469 538 N N 1.165 119.708 118.700 -0.260 0.000 2.383 538 N HA 0.046 4.785 4.740 -0.000 0.000 0.192 538 N C -0.649 174.720 175.510 -0.235 0.000 1.141 538 N CA 0.219 53.151 53.050 -0.197 0.000 0.851 538 N CB 0.376 38.773 38.487 -0.151 0.000 0.976 538 N HN 0.276 nan 8.380 nan 0.000 0.465 539 K N 0.844 121.039 120.400 -0.341 0.000 2.118 539 K HA 0.249 4.568 4.320 -0.000 0.000 0.267 539 K C -0.345 175.819 176.600 -0.726 0.000 0.991 539 K CA -0.573 55.369 56.287 -0.575 0.000 0.916 539 K CB 1.071 33.062 32.500 -0.848 0.000 1.041 539 K HN -0.076 nan 8.250 nan 0.000 0.455 540 N N 2.533 120.886 118.700 -0.578 0.000 2.419 540 N HA 0.212 4.952 4.740 -0.000 0.000 0.264 540 N C -1.079 174.129 175.510 -0.504 0.000 1.031 540 N CA -0.073 52.724 53.050 -0.421 0.000 0.951 540 N CB 0.509 38.876 38.487 -0.200 0.000 1.101 540 N HN 0.287 nan 8.380 nan 0.000 0.488 541 F N 1.160 121.100 119.950 -0.017 0.000 2.408 541 F HA 0.307 4.834 4.527 -0.000 0.000 0.344 541 F C 1.057 176.858 175.800 0.002 0.000 1.112 541 F CA -0.802 57.195 58.000 -0.004 0.000 1.096 541 F CB 1.391 40.387 39.000 -0.007 0.000 1.129 541 F HN 0.123 nan 8.300 nan 0.000 0.486 542 K N 3.364 123.878 120.400 0.190 0.000 2.213 542 K HA 0.561 4.881 4.320 -0.000 0.000 0.270 542 K C -1.649 175.034 176.600 0.139 0.000 1.002 542 K CA -0.502 55.860 56.287 0.125 0.000 0.868 542 K CB 0.899 33.449 32.500 0.083 0.000 1.093 542 K HN 0.759 nan 8.250 nan 0.000 0.454 543 C N 4.519 123.895 119.300 0.127 0.000 2.258 543 C HA 0.273 4.733 4.460 -0.000 0.000 0.321 543 C C -0.471 174.650 174.990 0.217 0.000 1.168 543 C CA -0.783 58.334 59.018 0.164 0.000 1.531 543 C CB -0.092 27.717 27.740 0.114 0.000 2.095 543 C HN 0.782 nan 8.230 nan 0.000 0.449 544 Q N 2.371 122.273 119.800 0.171 0.000 2.322 544 Q HA 0.236 4.576 4.340 -0.000 0.000 0.256 544 Q C 0.045 176.060 176.000 0.024 0.000 0.960 544 Q CA 0.319 56.179 55.803 0.095 0.000 0.934 544 Q CB 0.546 29.314 28.738 0.050 0.000 1.200 544 Q HN 0.767 nan 8.270 nan 0.000 0.435 545 E N 3.665 123.809 120.200 -0.093 0.000 2.299 545 E HA 0.007 4.356 4.350 -0.000 0.000 0.272 545 E C -0.060 176.382 176.600 -0.262 0.000 1.043 545 E CA -0.127 55.997 56.400 -0.460 0.000 0.895 545 E CB 0.635 30.065 29.700 -0.450 0.000 1.011 545 E HN 0.550 nan 8.360 nan 0.000 0.432 546 K N 3.062 123.305 120.400 -0.261 0.000 2.161 546 K HA 0.126 4.446 4.320 -0.000 0.000 0.205 546 K C -0.026 176.498 176.600 -0.126 0.000 1.035 546 K CA 0.646 56.851 56.287 -0.136 0.000 0.970 546 K CB 0.162 32.610 32.500 -0.088 0.000 0.866 546 K HN 0.511 nan 8.250 nan 0.000 0.461 547 D N -0.234 120.081 120.400 -0.142 0.000 2.559 547 D HA 0.177 4.817 4.640 -0.000 0.000 0.250 547 D C -1.218 175.019 176.300 -0.106 0.000 1.135 547 D CA -0.580 53.363 54.000 -0.094 0.000 0.955 547 D CB 1.762 42.530 40.800 -0.053 0.000 1.442 547 D HN -0.244 nan 8.370 nan 0.000 0.471 548 K N 0.215 120.580 120.400 -0.058 0.000 2.491 548 K HA 0.285 4.605 4.320 -0.000 0.000 0.279 548 K C 0.782 177.434 176.600 0.087 0.000 1.026 548 K CA 1.119 57.405 56.287 -0.003 0.000 1.070 548 K CB -0.045 32.399 32.500 -0.092 0.000 0.887 548 K HN 0.627 nan 8.250 nan 0.000 0.481 549 G N 2.195 111.140 108.800 0.242 0.000 2.233 549 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.270 549 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.270 549 G C -0.322 174.698 174.900 0.200 0.000 1.011 549 G CA 0.351 45.642 45.100 0.319 0.000 0.762 549 G HN 0.458 nan 8.290 nan 0.000 0.511 550 V N 0.093 120.009 119.914 0.003 0.000 2.443 550 V HA 0.641 4.761 4.120 -0.000 0.000 0.293 550 V C -0.733 175.262 176.094 -0.164 0.000 1.021 550 V CA -1.072 61.227 62.300 -0.002 0.000 0.848 550 V CB 1.390 33.199 31.823 -0.023 0.000 0.998 550 V HN 0.243 nan 8.190 nan 0.000 0.424 551 Y N 2.751 123.052 120.300 0.002 0.000 2.391 551 Y HA 0.604 5.154 4.550 -0.000 0.000 0.341 551 Y C -0.019 175.872 175.900 -0.015 0.000 0.965 551 Y CA -0.983 57.115 58.100 -0.003 0.000 1.067 551 Y CB 2.246 40.702 38.460 -0.007 0.000 1.199 551 Y HN 0.369 nan 8.280 nan 0.000 0.450 552 V N 4.856 124.842 119.914 0.119 0.000 2.406 552 V HA 0.351 4.471 4.120 -0.000 0.000 0.272 552 V C -0.404 175.748 176.094 0.095 0.000 1.043 552 V CA -0.709 61.633 62.300 0.069 0.000 0.915 552 V CB 1.011 32.855 31.823 0.034 0.000 0.988 552 V HN 0.525 nan 8.190 nan 0.000 0.466 553 V N 5.363 125.321 119.914 0.073 0.000 2.357 553 V HA 0.624 4.744 4.120 -0.000 0.000 0.284 553 V C 0.325 176.488 176.094 0.115 0.000 1.018 553 V CA -0.264 62.089 62.300 0.087 0.000 0.841 553 V CB 1.639 33.479 31.823 0.028 0.000 0.991 553 V HN 1.040 nan 8.190 nan 0.000 0.437 554 T N 1.046 115.695 114.554 0.159 0.000 2.888 554 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 554 T C -0.257 174.584 174.700 0.235 0.000 1.063 554 T CA -0.634 61.576 62.100 0.182 0.000 1.010 554 T CB 2.079 71.017 68.868 0.117 0.000 1.214 554 T HN 0.759 nan 8.240 nan 0.000 0.533 555 S N -1.126 114.676 115.700 0.171 0.000 2.521 555 S HA 0.882 5.352 4.470 -0.000 0.000 0.295 555 S C -0.621 173.957 174.600 -0.038 0.000 1.098 555 S CA 0.400 58.618 58.200 0.030 0.000 0.999 555 S CB 0.877 64.099 63.200 0.037 0.000 1.034 555 S HN 1.606 nan 8.310 nan 0.000 0.483 556 D N 0.000 120.333 120.400 -0.112 0.000 6.856 556 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 556 D CA 0.000 53.947 54.000 -0.089 0.000 0.868 556 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 556 D HN 0.000 nan 8.370 nan 0.000 0.683