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 2dm5_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.640 176.600 0.066 0.000 1.382 1 E CA 0.000 56.460 56.400 0.101 0.000 0.976 1 E CB 0.000 29.778 29.700 0.129 0.000 0.812 2 E N 0.151 120.377 120.200 0.043 0.000 2.299 2 E HA 0.857 5.206 4.350 -0.001 0.000 0.265 2 E C -0.961 175.632 176.600 -0.012 0.000 0.911 2 E CA -1.142 55.235 56.400 -0.037 0.000 0.789 2 E CB 2.235 31.965 29.700 0.049 0.000 1.246 2 E HN 0.706 nan 8.360 nan 0.000 0.427 3 A N 0.933 123.703 122.820 -0.083 0.000 2.602 3 A HA 0.675 4.994 4.320 -0.001 0.000 0.290 3 A C -1.288 176.310 177.584 0.024 0.000 1.114 3 A CA -0.618 51.448 52.037 0.049 0.000 0.683 3 A CB 2.046 21.181 19.000 0.225 0.000 1.281 3 A HN 0.372 nan 8.150 nan 0.000 0.416 4 S N -0.706 115.010 115.700 0.026 0.000 2.536 4 S HA 0.507 4.977 4.470 -0.001 0.000 0.298 4 S C 1.190 175.556 174.600 -0.391 0.000 1.083 4 S CA 0.312 58.444 58.200 -0.114 0.000 0.995 4 S CB 1.465 64.632 63.200 -0.055 0.000 1.058 4 S HN 1.855 nan 8.310 nan 0.000 0.488 5 S N 2.220 117.445 115.700 -0.791 0.000 2.442 5 S HA -0.117 4.353 4.470 -0.001 0.000 0.236 5 S C 1.551 175.844 174.600 -0.512 0.000 1.007 5 S CA 1.590 58.929 58.200 -1.434 0.000 0.965 5 S CB -1.131 61.499 63.200 -0.950 0.000 0.773 5 S HN 0.960 nan 8.310 nan 0.000 0.504 6 T N -1.604 112.797 114.554 -0.255 0.000 3.100 6 T HA 0.381 4.731 4.350 -0.001 0.000 0.253 6 T C 0.926 175.605 174.700 -0.036 0.000 1.118 6 T CA 0.125 62.161 62.100 -0.107 0.000 1.058 6 T CB -0.281 68.543 68.868 -0.073 0.000 0.953 6 T HN 0.446 nan 8.240 nan 0.000 0.515 7 G N 0.931 109.722 108.800 -0.015 0.000 2.507 7 G HA2 0.423 4.382 3.960 -0.001 0.000 0.271 7 G HA3 0.423 4.382 3.960 -0.001 0.000 0.271 7 G C 0.715 175.680 174.900 0.108 0.000 1.189 7 G CA -0.835 44.296 45.100 0.052 0.000 0.859 7 G HN 0.136 nan 8.290 nan 0.000 0.542 8 R N 0.720 121.273 120.500 0.088 0.000 2.091 8 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 8 R C 1.953 178.326 176.300 0.121 0.000 1.136 8 R CA 2.073 58.227 56.100 0.090 0.000 0.959 8 R CB -0.296 30.041 30.300 0.062 0.000 0.856 8 R HN 0.665 nan 8.270 nan 0.000 0.437 9 N N -0.096 118.689 118.700 0.141 0.000 2.362 9 N HA -0.089 4.650 4.740 -0.001 0.000 0.204 9 N C -0.368 175.282 175.510 0.233 0.000 1.166 9 N CA -0.235 52.905 53.050 0.151 0.000 0.831 9 N CB -0.444 38.121 38.487 0.130 0.000 1.008 9 N HN 0.090 nan 8.380 nan 0.000 0.472 10 F N 2.415 122.430 119.950 0.109 0.000 2.538 10 F HA 0.228 4.755 4.527 -0.001 0.000 0.371 10 F C 0.290 176.174 175.800 0.140 0.000 1.087 10 F CA -0.673 57.426 58.000 0.164 0.000 1.250 10 F CB 0.522 39.602 39.000 0.135 0.000 1.110 10 F HN -0.041 nan 8.300 nan 0.000 0.570 11 N N 6.006 124.405 118.700 -0.502 0.000 2.776 11 N HA 0.084 4.823 4.740 -0.001 0.000 0.245 11 N C 0.586 175.589 175.510 -0.845 0.000 1.121 11 N CA -0.229 52.502 53.050 -0.531 0.000 0.852 11 N CB 1.033 39.265 38.487 -0.425 0.000 1.142 11 N HN 0.611 nan 8.380 nan 0.000 0.514 12 V N 3.399 122.816 119.914 -0.828 0.000 2.469 12 V HA -0.200 3.920 4.120 -0.001 0.000 0.251 12 V C 1.644 177.587 176.094 -0.252 0.000 1.064 12 V CA 2.044 64.024 62.300 -0.534 0.000 1.066 12 V CB -0.134 31.678 31.823 -0.018 0.000 0.667 12 V HN 0.641 nan 8.190 nan 0.000 0.461 13 E N -0.684 119.371 120.200 -0.242 0.000 2.209 13 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 13 E C 2.049 178.538 176.600 -0.184 0.000 0.993 13 E CA 0.959 57.252 56.400 -0.178 0.000 0.819 13 E CB -0.114 29.484 29.700 -0.169 0.000 0.745 13 E HN 0.483 nan 8.360 nan 0.000 0.477 14 K N 0.768 120.980 120.400 -0.314 0.000 2.442 14 K HA -0.081 4.238 4.320 -0.001 0.000 0.198 14 K C 1.950 178.566 176.600 0.027 0.000 1.042 14 K CA 0.625 56.708 56.287 -0.339 0.000 0.958 14 K CB -0.023 31.853 32.500 -1.039 0.000 0.766 14 K HN 0.409 nan 8.250 nan 0.000 0.474 15 I N -2.114 118.547 120.570 0.151 0.000 3.883 15 I HA 0.083 4.253 4.170 -0.001 0.000 0.326 15 I C 0.288 176.637 176.117 0.386 0.000 1.283 15 I CA -0.560 60.992 61.300 0.418 0.000 1.161 15 I CB -0.281 37.920 38.000 0.335 0.000 1.012 15 I HN -0.192 nan 8.210 nan 0.000 0.421 16 N N 2.101 120.887 118.700 0.142 0.000 2.441 16 N HA 0.449 5.189 4.740 -0.001 0.000 0.251 16 N C 0.393 175.943 175.510 0.066 0.000 1.242 16 N CA 1.774 54.870 53.050 0.076 0.000 0.898 16 N CB 0.604 39.066 38.487 -0.041 0.000 1.100 16 N HN 0.645 nan 8.380 nan 0.000 0.443 17 G N 1.208 110.042 108.800 0.056 0.000 2.384 17 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.204 17 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.204 17 G C -1.034 173.778 174.900 -0.147 0.000 1.237 17 G CA -0.443 44.622 45.100 -0.058 0.000 1.060 17 G HN 0.813 nan 8.290 nan 0.000 0.514 18 E N -0.368 119.667 120.200 -0.274 0.000 2.376 18 E HA 0.422 4.772 4.350 -0.001 0.000 0.266 18 E C -0.816 175.437 176.600 -0.577 0.000 1.009 18 E CA -0.153 56.060 56.400 -0.312 0.000 0.902 18 E CB 0.372 29.940 29.700 -0.221 0.000 0.972 18 E HN 0.443 nan 8.360 nan 0.000 0.439 19 W N 1.878 123.041 121.300 -0.228 0.000 3.118 19 W HA 0.341 5.000 4.660 -0.000 0.000 0.328 19 W C -0.616 175.682 176.519 -0.368 0.000 1.239 19 W CA -0.724 56.528 57.345 -0.155 0.000 1.176 19 W CB 1.567 30.950 29.460 -0.127 0.000 1.433 19 W HN 0.458 nan 8.180 nan 0.000 0.562 20 H N 0.478 119.803 119.070 0.425 0.000 2.806 20 H HA 0.315 4.870 4.556 -0.001 0.000 0.367 20 H C -0.823 174.730 175.328 0.374 0.000 1.136 20 H CA -0.794 55.448 56.048 0.324 0.000 1.178 20 H CB 2.174 32.069 29.762 0.222 0.000 1.718 20 H HN 0.092 nan 8.280 nan 0.000 0.540 21 T N 3.962 118.777 114.554 0.435 0.000 2.799 21 T HA 0.080 4.429 4.350 -0.001 0.000 0.296 21 T C 1.572 176.332 174.700 0.100 0.000 0.947 21 T CA -0.234 61.990 62.100 0.208 0.000 1.141 21 T CB 0.233 69.160 68.868 0.098 0.000 0.891 21 T HN 0.357 nan 8.240 nan 0.000 0.533 22 I N 2.841 123.348 120.570 -0.105 0.000 2.947 22 I HA 0.355 4.525 4.170 -0.001 0.000 0.263 22 I C 0.779 176.802 176.117 -0.157 0.000 1.130 22 I CA 0.756 62.007 61.300 -0.082 0.000 1.448 22 I CB -0.188 37.752 38.000 -0.100 0.000 1.222 22 I HN 0.507 nan 8.210 nan 0.000 0.453 23 I N 1.236 121.601 120.570 -0.342 0.000 2.722 23 I HA 0.373 4.543 4.170 -0.001 0.000 0.295 23 I C -1.082 174.852 176.117 -0.305 0.000 1.161 23 I CA -0.464 60.674 61.300 -0.270 0.000 1.032 23 I CB 3.268 41.099 38.000 -0.282 0.000 1.244 23 I HN -0.150 nan 8.210 nan 0.000 0.421 24 L N 4.118 125.277 121.223 -0.107 0.000 2.354 24 L HA 0.936 5.275 4.340 -0.001 0.000 0.264 24 L C -0.490 176.433 176.870 0.089 0.000 1.008 24 L CA -0.599 54.218 54.840 -0.038 0.000 0.819 24 L CB 2.156 44.168 42.059 -0.078 0.000 1.339 24 L HN 0.742 nan 8.230 nan 0.000 0.420 25 A N 1.387 124.284 122.820 0.129 0.000 2.539 25 A HA 0.859 5.179 4.320 -0.001 0.000 0.296 25 A C -1.132 176.484 177.584 0.052 0.000 1.073 25 A CA -0.491 51.601 52.037 0.092 0.000 0.700 25 A CB 2.221 21.275 19.000 0.090 0.000 1.296 25 A HN 0.514 nan 8.150 nan 0.000 0.405 26 S N -0.427 115.285 115.700 0.020 0.000 2.543 26 S HA 0.459 4.928 4.470 -0.001 0.000 0.274 26 S C -0.826 173.776 174.600 0.003 0.000 1.149 26 S CA 0.134 58.347 58.200 0.021 0.000 0.866 26 S CB 1.271 64.446 63.200 -0.041 0.000 1.111 26 S HN 0.920 nan 8.310 nan 0.000 0.457 27 D N 2.101 122.524 120.400 0.039 0.000 2.349 27 D HA 0.118 4.758 4.640 -0.001 0.000 0.224 27 D C 0.056 176.343 176.300 -0.023 0.000 1.029 27 D CA 0.411 54.423 54.000 0.021 0.000 0.879 27 D CB 0.008 40.839 40.800 0.051 0.000 0.906 27 D HN 0.344 nan 8.370 nan 0.000 0.528 28 K N 0.654 120.991 120.400 -0.105 0.000 2.687 28 K HA 0.258 4.578 4.320 -0.001 0.000 0.197 28 K C 0.559 177.008 176.600 -0.251 0.000 1.049 28 K CA -0.465 55.692 56.287 -0.216 0.000 1.030 28 K CB 1.391 33.650 32.500 -0.400 0.000 1.261 28 K HN -0.137 nan 8.250 nan 0.000 0.565 29 R N 1.856 122.272 120.500 -0.139 0.000 2.133 29 R HA -0.220 4.119 4.340 -0.001 0.000 0.247 29 R C 1.606 177.836 176.300 -0.117 0.000 1.151 29 R CA 2.320 58.357 56.100 -0.105 0.000 0.971 29 R CB 0.178 30.442 30.300 -0.059 0.000 0.866 29 R HN 0.609 nan 8.270 nan 0.000 0.447 30 E N 0.086 120.208 120.200 -0.131 0.000 2.267 30 E HA -0.201 4.149 4.350 -0.001 0.000 0.197 30 E C 1.200 177.730 176.600 -0.117 0.000 0.998 30 E CA 0.923 57.260 56.400 -0.105 0.000 0.830 30 E CB -0.016 29.629 29.700 -0.093 0.000 0.751 30 E HN 0.129 nan 8.360 nan 0.000 0.491 31 K N 1.112 121.376 120.400 -0.227 0.000 2.283 31 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 31 K C 2.096 178.690 176.600 -0.009 0.000 1.048 31 K CA 1.215 57.383 56.287 -0.198 0.000 0.948 31 K CB -0.226 31.864 32.500 -0.682 0.000 0.742 31 K HN 0.595 nan 8.250 nan 0.000 0.458 32 I N -2.589 117.954 120.570 -0.043 0.000 4.081 32 I HA 0.252 4.421 4.170 -0.001 0.000 0.333 32 I C 0.119 176.230 176.117 -0.010 0.000 1.413 32 I CA -0.538 60.759 61.300 -0.004 0.000 1.110 32 I CB 0.290 38.282 38.000 -0.012 0.000 1.082 32 I HN -0.191 nan 8.210 nan 0.000 0.402 33 E N 1.802 121.995 120.200 -0.011 0.000 2.405 33 E HA 0.054 4.404 4.350 -0.001 0.000 0.253 33 E C 0.184 176.800 176.600 0.026 0.000 1.257 33 E CA -0.236 56.167 56.400 0.005 0.000 0.960 33 E CB 0.705 30.401 29.700 -0.006 0.000 1.077 33 E HN 0.139 nan 8.360 nan 0.000 0.512 34 D N 0.473 120.896 120.400 0.039 0.000 2.191 34 D HA -0.236 4.404 4.640 -0.001 0.000 0.190 34 D C 0.972 177.307 176.300 0.057 0.000 1.007 34 D CA 1.604 55.639 54.000 0.059 0.000 0.865 34 D CB -0.084 40.746 40.800 0.050 0.000 0.929 34 D HN 0.337 nan 8.370 nan 0.000 0.447 35 N N -0.435 118.288 118.700 0.038 0.000 2.235 35 N HA 0.130 4.870 4.740 -0.001 0.000 0.209 35 N C 0.241 175.772 175.510 0.035 0.000 1.122 35 N CA -0.369 52.703 53.050 0.037 0.000 0.845 35 N CB 0.390 38.893 38.487 0.026 0.000 1.004 35 N HN 0.045 nan 8.380 nan 0.000 0.499 36 G N -0.049 108.773 108.800 0.036 0.000 2.483 36 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.248 36 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.248 36 G C 0.406 175.348 174.900 0.069 0.000 1.248 36 G CA -0.371 44.759 45.100 0.051 0.000 0.838 36 G HN 0.346 nan 8.290 nan 0.000 0.566 37 N N 0.225 118.988 118.700 0.104 0.000 2.459 37 N HA -0.035 4.705 4.740 -0.001 0.000 0.181 37 N C 0.639 176.086 175.510 -0.104 0.000 1.046 37 N CA 0.574 53.631 53.050 0.011 0.000 0.904 37 N CB 0.029 38.471 38.487 -0.075 0.000 0.964 37 N HN 0.468 nan 8.380 nan 0.000 0.444 38 F N 0.456 120.439 119.950 0.056 0.000 2.641 38 F HA 0.217 4.744 4.527 -0.000 0.000 0.302 38 F C 0.942 176.668 175.800 -0.124 0.000 1.098 38 F CA -0.290 57.716 58.000 0.011 0.000 1.318 38 F CB 0.223 39.283 39.000 0.100 0.000 1.035 38 F HN -0.192 nan 8.300 nan 0.000 0.551 39 R N 2.081 122.555 120.500 -0.044 0.000 3.266 39 R HA 0.303 4.643 4.340 -0.001 0.000 0.224 39 R C -1.106 174.970 176.300 -0.374 0.000 1.525 39 R CA 0.029 56.014 56.100 -0.192 0.000 1.364 39 R CB -0.511 29.738 30.300 -0.085 0.000 1.276 39 R HN 0.239 nan 8.270 nan 0.000 0.660 40 L N 4.386 125.336 121.223 -0.456 0.000 2.296 40 L HA 0.413 4.753 4.340 -0.001 0.000 0.286 40 L C -0.669 175.946 176.870 -0.425 0.000 1.023 40 L CA -0.831 53.716 54.840 -0.487 0.000 0.812 40 L CB 1.347 42.903 42.059 -0.839 0.000 1.223 40 L HN 0.398 nan 8.230 nan 0.000 0.421 41 F N 3.898 123.796 119.950 -0.086 0.000 2.335 41 F HA 0.253 4.780 4.527 -0.000 0.000 0.365 41 F C 0.310 176.125 175.800 0.025 0.000 1.122 41 F CA -0.585 57.328 58.000 -0.144 0.000 1.151 41 F CB 0.924 39.508 39.000 -0.694 0.000 1.282 41 F HN 0.286 nan 8.300 nan 0.000 0.513 42 L N 3.517 124.910 121.223 0.285 0.000 2.461 42 L HA 0.138 4.477 4.340 -0.001 0.000 0.272 42 L C 0.689 177.536 176.870 -0.037 0.000 1.197 42 L CA 0.820 55.632 54.840 -0.047 0.000 0.836 42 L CB 0.610 42.552 42.059 -0.195 0.000 1.105 42 L HN 0.692 nan 8.230 nan 0.000 0.477 43 E N 1.767 121.873 120.200 -0.155 0.000 2.406 43 E HA 0.130 4.479 4.350 -0.001 0.000 0.204 43 E C -0.686 175.826 176.600 -0.148 0.000 0.820 43 E CA 0.125 56.456 56.400 -0.115 0.000 1.136 43 E CB 0.636 30.332 29.700 -0.006 0.000 1.129 43 E HN 0.745 nan 8.360 nan 0.000 0.530 44 Q N 0.164 119.871 119.800 -0.155 0.000 2.578 44 Q HA 0.500 4.839 4.340 -0.001 0.000 0.284 44 Q C -1.592 174.359 176.000 -0.082 0.000 0.960 44 Q CA -0.653 55.109 55.803 -0.068 0.000 0.809 44 Q CB 1.397 30.102 28.738 -0.056 0.000 1.462 44 Q HN -0.032 nan 8.270 nan 0.000 0.392 45 I N 1.607 122.211 120.570 0.057 0.000 2.418 45 I HA 0.336 4.506 4.170 -0.001 0.000 0.287 45 I C -1.272 174.899 176.117 0.091 0.000 1.008 45 I CA -0.816 60.493 61.300 0.016 0.000 1.104 45 I CB 1.755 39.777 38.000 0.036 0.000 1.264 45 I HN 0.687 nan 8.210 nan 0.000 0.438 46 H N 5.756 124.799 119.070 -0.046 0.000 2.581 46 H HA 0.444 5.000 4.556 -0.001 0.000 0.308 46 H C -1.000 174.318 175.328 -0.017 0.000 1.040 46 H CA -0.350 55.683 56.048 -0.025 0.000 1.231 46 H CB 1.172 30.918 29.762 -0.028 0.000 1.396 46 H HN 0.236 nan 8.280 nan 0.000 0.467 47 V N 7.522 127.285 119.914 -0.252 0.000 2.455 47 V HA 0.163 4.283 4.120 -0.001 0.000 0.273 47 V C 0.309 176.285 176.094 -0.197 0.000 1.045 47 V CA -0.175 62.027 62.300 -0.163 0.000 0.976 47 V CB 0.350 32.104 31.823 -0.115 0.000 0.993 47 V HN 0.639 nan 8.190 nan 0.000 0.475 48 L N 3.154 124.339 121.223 -0.064 0.000 2.271 48 L HA 0.500 4.840 4.340 -0.001 0.000 0.265 48 L C 1.253 178.132 176.870 0.016 0.000 1.013 48 L CA -0.820 54.005 54.840 -0.024 0.000 0.820 48 L CB 1.443 43.523 42.059 0.035 0.000 1.352 48 L HN 0.448 nan 8.230 nan 0.000 0.443 49 E N 0.195 120.407 120.200 0.020 0.000 2.070 49 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 49 E C 0.608 177.242 176.600 0.056 0.000 1.004 49 E CA 1.731 58.149 56.400 0.029 0.000 0.805 49 E CB 0.014 29.727 29.700 0.021 0.000 0.744 49 E HN 0.231 nan 8.360 nan 0.000 0.451 50 K N -0.628 119.813 120.400 0.069 0.000 2.506 50 K HA 0.268 4.588 4.320 -0.001 0.000 0.204 50 K C -1.079 175.607 176.600 0.143 0.000 1.045 50 K CA -0.087 56.249 56.287 0.083 0.000 1.074 50 K CB 1.288 33.817 32.500 0.048 0.000 0.842 50 K HN 0.168 nan 8.250 nan 0.000 0.514 51 S N -1.482 114.325 115.700 0.179 0.000 2.636 51 S HA 0.612 5.081 4.470 -0.001 0.000 0.268 51 S C -1.406 173.275 174.600 0.134 0.000 1.159 51 S CA -1.118 57.211 58.200 0.215 0.000 0.815 51 S CB 1.245 64.530 63.200 0.142 0.000 1.130 51 S HN -0.023 nan 8.310 nan 0.000 0.471 52 L N 1.256 122.513 121.223 0.057 0.000 2.385 52 L HA 0.661 5.001 4.340 -0.001 0.000 0.273 52 L C -1.172 175.708 176.870 0.017 0.000 0.990 52 L CA -1.075 53.743 54.840 -0.038 0.000 0.821 52 L CB 2.102 44.033 42.059 -0.213 0.000 1.279 52 L HN 0.570 nan 8.230 nan 0.000 0.412 53 V N 4.742 124.679 119.914 0.038 0.000 2.364 53 V HA 0.356 4.476 4.120 -0.001 0.000 0.272 53 V C 0.107 176.179 176.094 -0.035 0.000 1.036 53 V CA -0.314 62.010 62.300 0.039 0.000 0.880 53 V CB 1.400 33.271 31.823 0.080 0.000 0.991 53 V HN 0.482 nan 8.190 nan 0.000 0.460 54 L N 5.405 126.577 121.223 -0.085 0.000 2.272 54 L HA 0.571 4.911 4.340 -0.001 0.000 0.289 54 L C 0.055 176.731 176.870 -0.323 0.000 1.032 54 L CA -0.377 54.287 54.840 -0.293 0.000 0.810 54 L CB 1.220 43.071 42.059 -0.347 0.000 1.205 54 L HN 0.529 nan 8.230 nan 0.000 0.422 55 K N 3.606 123.761 120.400 -0.409 0.000 2.265 55 K HA 0.635 4.955 4.320 -0.001 0.000 0.267 55 K C -1.385 174.998 176.600 -0.361 0.000 0.994 55 K CA -0.322 55.820 56.287 -0.242 0.000 0.860 55 K CB 0.877 33.303 32.500 -0.123 0.000 1.099 55 K HN 0.291 nan 8.250 nan 0.000 0.448 56 F N 1.875 121.801 119.950 -0.040 0.000 2.691 56 F HA 0.462 4.989 4.527 -0.001 0.000 0.334 56 F C 0.177 176.019 175.800 0.071 0.000 1.107 56 F CA -0.776 57.199 58.000 -0.041 0.000 0.991 56 F CB 1.519 40.437 39.000 -0.137 0.000 1.400 56 F HN 0.543 nan 8.300 nan 0.000 0.503 57 H N -1.663 117.610 119.070 0.340 0.000 2.961 57 H HA 0.660 5.215 4.556 -0.001 0.000 0.371 57 H C -1.650 173.852 175.328 0.291 0.000 1.190 57 H CA -0.909 55.277 56.048 0.230 0.000 1.138 57 H CB 1.582 31.438 29.762 0.156 0.000 1.816 57 H HN 0.623 nan 8.280 nan 0.000 0.551 58 T N -0.298 114.456 114.554 0.332 0.000 2.942 58 T HA 0.627 4.976 4.350 -0.001 0.000 0.289 58 T C -0.344 174.554 174.700 0.329 0.000 1.044 58 T CA -0.819 61.455 62.100 0.290 0.000 1.023 58 T CB 1.837 70.789 68.868 0.140 0.000 1.123 58 T HN 0.410 nan 8.240 nan 0.000 0.512 59 V N 1.762 121.856 119.914 0.299 0.000 2.735 59 V HA 0.879 4.999 4.120 -0.001 0.000 0.310 59 V C -0.986 175.189 176.094 0.134 0.000 1.061 59 V CA -1.093 61.320 62.300 0.189 0.000 0.913 59 V CB 1.842 33.753 31.823 0.147 0.000 1.005 59 V HN 1.180 nan 8.190 nan 0.000 0.428 60 R N 1.168 121.719 120.500 0.084 0.000 2.536 60 R HA 0.609 4.949 4.340 -0.001 0.000 0.269 60 R C -0.967 175.357 176.300 0.041 0.000 1.113 60 R CA -0.865 55.273 56.100 0.063 0.000 0.948 60 R CB 0.026 30.360 30.300 0.057 0.000 1.237 60 R HN 0.514 nan 8.270 nan 0.000 0.441 61 D N 2.407 122.828 120.400 0.035 0.000 2.697 61 D HA -0.199 4.441 4.640 -0.001 0.000 0.235 61 D C -0.617 175.693 176.300 0.016 0.000 1.167 61 D CA 1.729 55.742 54.000 0.023 0.000 0.656 61 D CB -0.726 40.086 40.800 0.019 0.000 1.025 61 D HN 0.922 nan 8.370 nan 0.000 0.419 62 E N -1.733 118.477 120.200 0.016 0.000 2.805 62 E HA -0.330 4.019 4.350 -0.001 0.000 0.266 62 E C 0.229 176.825 176.600 -0.007 0.000 1.092 62 E CA 1.239 57.640 56.400 0.001 0.000 0.781 62 E CB -0.617 29.080 29.700 -0.005 0.000 1.379 62 E HN 0.721 nan 8.360 nan 0.000 0.433 63 E N 0.173 120.376 120.200 0.006 0.000 2.176 63 E HA 0.326 4.675 4.350 -0.001 0.000 0.267 63 E C -0.836 175.773 176.600 0.014 0.000 0.893 63 E CA -0.774 55.626 56.400 0.001 0.000 0.761 63 E CB 1.194 30.898 29.700 0.008 0.000 1.133 63 E HN 0.140 nan 8.360 nan 0.000 0.409 64 c N 2.849 121.440 118.600 -0.015 0.000 2.452 64 c HA 0.509 5.078 4.570 -0.001 0.000 0.379 64 c C 0.194 174.303 174.090 0.032 0.000 1.275 64 c CA -0.232 56.096 56.329 -0.002 0.000 2.056 64 c CB 0.532 42.949 42.510 -0.156 0.000 2.506 64 c HN 0.601 nan 8.230 nan 0.000 0.560 65 S N 2.344 118.103 115.700 0.100 0.000 2.557 65 S HA 0.382 4.852 4.470 -0.001 0.000 0.291 65 S C -0.738 173.947 174.600 0.142 0.000 1.116 65 S CA -0.469 57.788 58.200 0.094 0.000 0.992 65 S CB 0.606 63.858 63.200 0.086 0.000 1.028 65 S HN 0.747 nan 8.310 nan 0.000 0.484 66 E N 2.593 122.859 120.200 0.109 0.000 2.366 66 E HA 0.371 4.720 4.350 -0.001 0.000 0.266 66 E C -0.592 176.079 176.600 0.118 0.000 1.051 66 E CA -0.270 56.208 56.400 0.130 0.000 0.884 66 E CB 1.426 31.177 29.700 0.084 0.000 1.006 66 E HN 0.664 nan 8.360 nan 0.000 0.417 67 L N 0.905 122.213 121.223 0.141 0.000 2.493 67 L HA 0.378 4.717 4.340 -0.001 0.000 0.265 67 L C -1.043 175.917 176.870 0.150 0.000 0.954 67 L CA -0.315 54.596 54.840 0.117 0.000 0.844 67 L CB 2.032 44.132 42.059 0.068 0.000 1.302 67 L HN 0.445 nan 8.230 nan 0.000 0.405 68 S N 5.152 120.917 115.700 0.109 0.000 2.536 68 S HA 0.836 5.306 4.470 -0.001 0.000 0.298 68 S C -0.895 173.765 174.600 0.100 0.000 1.083 68 S CA -0.587 57.671 58.200 0.096 0.000 0.995 68 S CB 1.581 64.811 63.200 0.051 0.000 1.058 68 S HN 0.709 nan 8.310 nan 0.000 0.488 69 M N 3.292 122.956 119.600 0.106 0.000 2.484 69 M HA 0.490 4.969 4.480 -0.001 0.000 0.289 69 M C -1.727 174.632 176.300 0.098 0.000 1.206 69 M CA -0.733 54.633 55.300 0.110 0.000 0.892 69 M CB 2.381 35.061 32.600 0.134 0.000 1.712 69 M HN 0.420 nan 8.290 nan 0.000 0.462 70 V N 2.148 122.127 119.914 0.109 0.000 2.384 70 V HA 0.719 4.838 4.120 -0.001 0.000 0.287 70 V C -0.257 175.923 176.094 0.144 0.000 1.020 70 V CA -0.753 61.613 62.300 0.109 0.000 0.850 70 V CB 1.325 33.207 31.823 0.098 0.000 0.987 70 V HN 0.878 nan 8.190 nan 0.000 0.436 71 A N 3.982 126.899 122.820 0.162 0.000 2.260 71 A HA 0.660 4.980 4.320 -0.001 0.000 0.314 71 A C -0.399 177.333 177.584 0.247 0.000 1.257 71 A CA -0.612 51.557 52.037 0.220 0.000 0.871 71 A CB 0.332 19.519 19.000 0.310 0.000 1.166 71 A HN 0.759 nan 8.150 nan 0.000 0.522 72 D N 1.934 122.459 120.400 0.208 0.000 2.175 72 D HA 0.215 4.854 4.640 -0.001 0.000 0.248 72 D C -0.175 176.178 176.300 0.090 0.000 1.047 72 D CA -0.148 53.955 54.000 0.172 0.000 0.883 72 D CB 1.368 42.231 40.800 0.105 0.000 1.180 72 D HN 0.458 nan 8.370 nan 0.000 0.438 73 K N 0.573 120.957 120.400 -0.027 0.000 2.436 73 K HA 0.107 4.427 4.320 -0.001 0.000 0.275 73 K C 0.731 177.197 176.600 -0.223 0.000 0.999 73 K CA 0.136 56.195 56.287 -0.380 0.000 0.980 73 K CB 0.608 32.943 32.500 -0.276 0.000 0.919 73 K HN 0.518 nan 8.250 nan 0.000 0.484 74 T N -0.916 113.476 114.554 -0.271 0.000 2.864 74 T HA 0.188 4.538 4.350 -0.001 0.000 0.276 74 T C 0.911 175.538 174.700 -0.121 0.000 1.006 74 T CA -0.643 61.378 62.100 -0.132 0.000 0.970 74 T CB 0.773 69.582 68.868 -0.097 0.000 1.420 74 T HN 0.572 nan 8.240 nan 0.000 0.601 75 E N 0.078 120.235 120.200 -0.071 0.000 2.427 75 E HA 0.040 4.389 4.350 -0.001 0.000 0.196 75 E C 0.092 176.652 176.600 -0.067 0.000 1.028 75 E CA 0.447 56.812 56.400 -0.059 0.000 0.864 75 E CB 0.075 29.755 29.700 -0.033 0.000 0.813 75 E HN 0.430 nan 8.360 nan 0.000 0.514 76 K N 1.491 121.840 120.400 -0.085 0.000 2.276 76 K HA 0.381 4.701 4.320 -0.001 0.000 0.285 76 K C -0.378 176.149 176.600 -0.122 0.000 1.062 76 K CA -0.482 55.755 56.287 -0.082 0.000 0.918 76 K CB 1.502 33.959 32.500 -0.072 0.000 1.055 76 K HN -0.055 nan 8.250 nan 0.000 0.477 77 A N 1.950 124.716 122.820 -0.090 0.000 2.511 77 A HA 0.377 4.696 4.320 -0.001 0.000 0.242 77 A C 1.321 178.835 177.584 -0.116 0.000 1.069 77 A CA 0.805 52.787 52.037 -0.092 0.000 0.763 77 A CB -0.422 18.558 19.000 -0.034 0.000 1.001 77 A HN 0.986 nan 8.150 nan 0.000 0.498 78 G N 0.742 109.456 108.800 -0.144 0.000 2.179 78 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 78 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 78 G C 0.148 174.932 174.900 -0.194 0.000 0.977 78 G CA 0.696 45.706 45.100 -0.150 0.000 0.641 78 G HN 1.116 nan 8.290 nan 0.000 0.533 79 E N -0.391 119.618 120.200 -0.319 0.000 2.195 79 E HA 0.696 5.046 4.350 -0.001 0.000 0.271 79 E C -0.938 175.286 176.600 -0.626 0.000 0.923 79 E CA -0.985 55.219 56.400 -0.326 0.000 0.790 79 E CB 0.992 30.572 29.700 -0.201 0.000 1.155 79 E HN 0.225 nan 8.360 nan 0.000 0.402 80 Y N 0.593 120.543 120.300 -0.583 0.000 2.570 80 Y HA 0.373 4.923 4.550 -0.001 0.000 0.345 80 Y C 0.018 175.588 175.900 -0.550 0.000 1.014 80 Y CA -0.647 57.084 58.100 -0.615 0.000 1.063 80 Y CB 2.308 40.191 38.460 -0.962 0.000 1.272 80 Y HN 0.529 nan 8.280 nan 0.000 0.477 81 S N 0.790 116.419 115.700 -0.120 0.000 2.568 81 S HA 0.892 5.362 4.470 -0.001 0.000 0.293 81 S C -1.509 173.123 174.600 0.054 0.000 1.089 81 S CA -0.759 57.385 58.200 -0.092 0.000 0.945 81 S CB 1.930 65.146 63.200 0.026 0.000 1.077 81 S HN 0.775 nan 8.310 nan 0.000 0.485 82 V N 1.151 121.087 119.914 0.036 0.000 2.924 82 V HA 0.544 4.663 4.120 -0.001 0.000 0.300 82 V C -1.014 175.169 176.094 0.149 0.000 1.227 82 V CA -0.264 62.125 62.300 0.148 0.000 0.954 82 V CB 2.192 34.150 31.823 0.224 0.000 1.055 82 V HN 1.124 nan 8.190 nan 0.000 0.429 83 T N 6.754 121.432 114.554 0.207 0.000 2.749 83 T HA 0.590 4.939 4.350 -0.001 0.000 0.295 83 T C -1.330 173.516 174.700 0.243 0.000 0.936 83 T CA 0.298 62.533 62.100 0.226 0.000 1.060 83 T CB 0.184 69.175 68.868 0.206 0.000 0.904 83 T HN 0.806 nan 8.240 nan 0.000 0.500 84 Y N 3.183 123.526 120.300 0.073 0.000 2.282 84 Y HA 0.267 4.817 4.550 -0.001 0.000 0.317 84 Y C -0.384 175.541 175.900 0.041 0.000 1.236 84 Y CA -1.172 56.928 58.100 0.000 0.000 1.134 84 Y CB 0.832 39.237 38.460 -0.090 0.000 1.267 84 Y HN 0.679 nan 8.280 nan 0.000 0.410 85 D N 3.950 124.014 120.400 -0.559 0.000 2.704 85 D HA 0.057 4.697 4.640 -0.001 0.000 0.232 85 D C 0.315 176.650 176.300 0.058 0.000 1.183 85 D CA 2.949 56.767 54.000 -0.304 0.000 0.647 85 D CB -0.923 39.598 40.800 -0.466 0.000 1.013 85 D HN 1.629 nan 8.370 nan 0.000 0.415 86 G N -0.700 108.143 108.800 0.070 0.000 2.409 86 G HA2 0.100 4.059 3.960 -0.001 0.000 0.421 86 G HA3 0.100 4.059 3.960 -0.001 0.000 0.421 86 G C -0.981 174.048 174.900 0.215 0.000 1.259 86 G CA -0.467 44.721 45.100 0.148 0.000 1.011 86 G HN 0.652 nan 8.290 nan 0.000 0.497 87 F N 2.596 122.583 119.950 0.061 0.000 2.415 87 F HA 0.699 5.225 4.527 -0.001 0.000 0.348 87 F C -0.077 175.757 175.800 0.056 0.000 1.119 87 F CA -1.268 56.768 58.000 0.061 0.000 1.069 87 F CB 1.028 40.047 39.000 0.032 0.000 1.124 87 F HN 0.495 nan 8.300 nan 0.000 0.472 88 N N 3.380 121.721 118.700 -0.599 0.000 2.314 88 N HA 0.451 5.190 4.740 -0.001 0.000 0.304 88 N C -1.138 173.996 175.510 -0.628 0.000 1.073 88 N CA -0.478 52.291 53.050 -0.468 0.000 0.822 88 N CB 2.205 40.665 38.487 -0.045 0.000 1.280 88 N HN 0.643 nan 8.380 nan 0.000 0.489 89 T N -1.505 112.820 114.554 -0.382 0.000 2.900 89 T HA 0.806 5.156 4.350 -0.001 0.000 0.295 89 T C -0.635 174.059 174.700 -0.010 0.000 1.044 89 T CA -0.766 61.187 62.100 -0.246 0.000 0.995 89 T CB 1.079 69.823 68.868 -0.206 0.000 1.072 89 T HN 0.455 nan 8.240 nan 0.000 0.473 90 F N -0.962 118.960 119.950 -0.047 0.000 2.686 90 F HA 0.860 5.387 4.527 -0.001 0.000 0.311 90 F C -0.577 175.261 175.800 0.063 0.000 1.128 90 F CA -0.962 57.030 58.000 -0.014 0.000 0.946 90 F CB 1.395 40.378 39.000 -0.028 0.000 1.336 90 F HN 0.923 nan 8.300 nan 0.000 0.457 91 T N -1.062 113.670 114.554 0.296 0.000 2.864 91 T HA 0.743 5.093 4.350 -0.001 0.000 0.289 91 T C -1.081 173.755 174.700 0.227 0.000 1.082 91 T CA -0.851 61.355 62.100 0.175 0.000 1.009 91 T CB 1.994 70.902 68.868 0.067 0.000 1.234 91 T HN 0.758 nan 8.240 nan 0.000 0.526 92 I N 2.509 123.118 120.570 0.064 0.000 2.460 92 I HA 0.293 4.463 4.170 -0.001 0.000 0.277 92 I C -1.657 174.441 176.117 -0.031 0.000 1.057 92 I CA -2.621 58.694 61.300 0.024 0.000 1.179 92 I CB 2.171 40.142 38.000 -0.048 0.000 1.329 92 I HN 0.516 nan 8.210 nan 0.000 0.478 93 P HA -0.113 nan 4.420 nan 0.000 0.220 93 P C 0.274 177.605 177.300 0.053 0.000 1.148 93 P CA 1.172 64.293 63.100 0.035 0.000 0.803 93 P CB 0.400 32.139 31.700 0.066 0.000 0.782 94 K N -1.310 119.150 120.400 0.101 0.000 2.561 94 K HA 0.537 4.857 4.320 -0.001 0.000 0.254 94 K C -1.535 175.161 176.600 0.161 0.000 0.942 94 K CA -0.413 55.968 56.287 0.158 0.000 0.818 94 K CB 1.557 34.222 32.500 0.275 0.000 1.306 94 K HN -0.212 nan 8.250 nan 0.000 0.435 95 T N 1.107 115.600 114.554 -0.102 0.000 2.889 95 T HA 0.362 4.712 4.350 -0.001 0.000 0.315 95 T C -1.137 173.082 174.700 -0.803 0.000 1.291 95 T CA -0.490 61.303 62.100 -0.512 0.000 1.028 95 T CB 0.885 69.552 68.868 -0.336 0.000 1.235 95 T HN 0.653 nan 8.240 nan 0.000 0.491 96 D N 1.667 121.398 120.400 -1.115 0.000 2.440 96 D HA 0.113 4.753 4.640 -0.001 0.000 0.216 96 D C 0.642 176.778 176.300 -0.273 0.000 1.150 96 D CA -0.150 53.480 54.000 -0.617 0.000 0.832 96 D CB -0.307 40.243 40.800 -0.416 0.000 0.992 96 D HN 0.644 nan 8.370 nan 0.000 0.502 97 Y N 0.345 120.602 120.300 -0.071 0.000 2.902 97 Y HA -0.341 4.209 4.550 -0.001 0.000 0.486 97 Y C 1.293 177.246 175.900 0.089 0.000 1.163 97 Y CA 1.591 59.755 58.100 0.107 0.000 2.765 97 Y CB -1.670 36.814 38.460 0.039 0.000 0.870 97 Y HN 0.182 nan 8.280 nan 0.000 0.536 98 D N -0.563 119.930 120.400 0.155 0.000 2.346 98 D HA 0.062 4.702 4.640 -0.001 0.000 0.206 98 D C 1.455 177.773 176.300 0.029 0.000 1.001 98 D CA 0.964 54.994 54.000 0.051 0.000 0.871 98 D CB -0.006 40.826 40.800 0.054 0.000 0.943 98 D HN 0.591 nan 8.370 nan 0.000 0.518 99 N N -0.640 118.118 118.700 0.096 0.000 2.663 99 N HA 0.069 4.809 4.740 -0.001 0.000 0.250 99 N C 0.137 175.890 175.510 0.404 0.000 1.043 99 N CA 0.157 53.325 53.050 0.197 0.000 0.929 99 N CB 1.365 40.019 38.487 0.280 0.000 1.665 99 N HN 0.129 nan 8.380 nan 0.000 0.484 100 F N 0.263 120.427 119.950 0.358 0.000 2.620 100 F HA 0.765 5.292 4.527 -0.001 0.000 0.320 100 F C -1.251 174.695 175.800 0.244 0.000 1.069 100 F CA -1.157 57.061 58.000 0.363 0.000 0.953 100 F CB 1.518 40.612 39.000 0.158 0.000 1.322 100 F HN -0.217 nan 8.300 nan 0.000 0.479 101 L N 3.275 124.627 121.223 0.216 0.000 2.470 101 L HA 0.600 4.940 4.340 -0.001 0.000 0.268 101 L C -1.755 175.217 176.870 0.170 0.000 0.964 101 L CA -0.713 54.077 54.840 -0.082 0.000 0.839 101 L CB 1.981 43.560 42.059 -0.800 0.000 1.276 101 L HN 0.845 nan 8.230 nan 0.000 0.403 102 M N 4.875 124.622 119.600 0.245 0.000 2.167 102 M HA 0.645 5.124 4.480 -0.001 0.000 0.333 102 M C -0.395 176.034 176.300 0.215 0.000 1.030 102 M CA -0.395 55.069 55.300 0.274 0.000 0.963 102 M CB 1.878 34.701 32.600 0.371 0.000 1.589 102 M HN 0.665 nan 8.290 nan 0.000 0.431 103 A N 2.316 125.281 122.820 0.241 0.000 2.340 103 A HA 0.679 4.999 4.320 -0.001 0.000 0.331 103 A C -1.442 176.258 177.584 0.193 0.000 1.140 103 A CA -0.551 51.597 52.037 0.186 0.000 0.801 103 A CB 1.056 20.113 19.000 0.097 0.000 1.234 103 A HN 0.900 nan 8.150 nan 0.000 0.469 104 H N 2.247 121.352 119.070 0.059 0.000 2.658 104 H HA 0.637 5.193 4.556 -0.000 0.000 0.337 104 H C -2.106 173.246 175.328 0.040 0.000 1.009 104 H CA -0.372 55.654 56.048 -0.036 0.000 1.231 104 H CB 1.341 30.992 29.762 -0.186 0.000 1.508 104 H HN 0.676 nan 8.280 nan 0.000 0.517 105 L N 6.158 127.096 121.223 -0.475 0.000 2.370 105 L HA 0.476 4.816 4.340 -0.001 0.000 0.266 105 L C -1.541 175.032 176.870 -0.494 0.000 1.002 105 L CA -0.852 53.811 54.840 -0.295 0.000 0.818 105 L CB 1.657 43.640 42.059 -0.128 0.000 1.325 105 L HN 0.519 nan 8.230 nan 0.000 0.418 106 I N 4.269 124.633 120.570 -0.344 0.000 2.406 106 I HA 0.363 4.533 4.170 -0.001 0.000 0.290 106 I C -0.502 175.362 176.117 -0.421 0.000 0.999 106 I CA -0.360 60.720 61.300 -0.368 0.000 1.124 106 I CB 1.440 39.327 38.000 -0.188 0.000 1.289 106 I HN 0.669 nan 8.210 nan 0.000 0.441 107 N N 5.672 123.957 118.700 -0.692 0.000 2.405 107 N HA 0.366 5.106 4.740 -0.001 0.000 0.299 107 N C -1.043 174.248 175.510 -0.365 0.000 1.075 107 N CA -0.238 52.439 53.050 -0.622 0.000 0.884 107 N CB 2.083 39.846 38.487 -1.207 0.000 1.194 107 N HN 0.548 nan 8.380 nan 0.000 0.491 108 E N 1.846 121.985 120.200 -0.101 0.000 2.241 108 E HA 0.277 4.626 4.350 -0.001 0.000 0.263 108 E C -1.225 175.430 176.600 0.091 0.000 0.882 108 E CA -0.608 55.809 56.400 0.028 0.000 0.769 108 E CB 2.268 32.046 29.700 0.131 0.000 1.185 108 E HN 0.410 nan 8.360 nan 0.000 0.415 109 K N 2.888 123.339 120.400 0.086 0.000 2.513 109 K HA 0.162 4.482 4.320 -0.001 0.000 0.251 109 K C -1.152 175.494 176.600 0.076 0.000 0.939 109 K CA -0.498 55.848 56.287 0.098 0.000 0.793 109 K CB 1.106 33.683 32.500 0.130 0.000 1.241 109 K HN 0.403 nan 8.250 nan 0.000 0.431 110 D N 2.931 123.366 120.400 0.060 0.000 2.751 110 D HA -0.198 4.442 4.640 -0.001 0.000 0.233 110 D C 0.653 176.976 176.300 0.039 0.000 1.149 110 D CA 1.950 55.976 54.000 0.043 0.000 0.682 110 D CB -1.143 39.682 40.800 0.042 0.000 1.068 110 D HN 1.094 nan 8.370 nan 0.000 0.429 111 G N -0.666 108.157 108.800 0.039 0.000 2.179 111 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 111 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 111 G C 0.267 175.189 174.900 0.037 0.000 0.977 111 G CA 0.893 46.013 45.100 0.033 0.000 0.641 111 G HN 0.532 nan 8.290 nan 0.000 0.533 112 E N -0.834 119.395 120.200 0.049 0.000 2.405 112 E HA 0.756 5.106 4.350 -0.001 0.000 0.249 112 E C -0.150 176.483 176.600 0.056 0.000 1.028 112 E CA -0.209 56.224 56.400 0.056 0.000 0.897 112 E CB 1.719 31.462 29.700 0.070 0.000 1.262 112 E HN 0.115 nan 8.360 nan 0.000 0.442 113 T N -0.029 114.564 114.554 0.064 0.000 2.821 113 T HA 0.607 4.956 4.350 -0.001 0.000 0.306 113 T C -2.031 172.727 174.700 0.097 0.000 1.313 113 T CA -0.697 61.412 62.100 0.014 0.000 1.012 113 T CB 0.715 69.576 68.868 -0.012 0.000 1.298 113 T HN 0.459 nan 8.240 nan 0.000 0.502 114 F N 0.087 119.981 119.950 -0.093 0.000 2.713 114 F HA 0.715 5.242 4.527 -0.001 0.000 0.311 114 F C -1.403 174.305 175.800 -0.153 0.000 1.141 114 F CA -1.130 56.799 58.000 -0.119 0.000 0.939 114 F CB 1.281 40.186 39.000 -0.159 0.000 1.325 114 F HN 0.470 nan 8.300 nan 0.000 0.453 115 Q N 2.277 122.120 119.800 0.071 0.000 2.274 115 Q HA 0.694 5.034 4.340 -0.001 0.000 0.260 115 Q C -1.596 174.423 176.000 0.033 0.000 0.974 115 Q CA -1.071 54.677 55.803 -0.091 0.000 0.876 115 Q CB 3.026 31.774 28.738 0.017 0.000 1.297 115 Q HN 0.821 nan 8.270 nan 0.000 0.446 116 L N 2.394 123.528 121.223 -0.147 0.000 2.386 116 L HA 0.607 4.947 4.340 -0.001 0.000 0.271 116 L C -1.477 175.356 176.870 -0.062 0.000 0.993 116 L CA -0.391 54.442 54.840 -0.012 0.000 0.819 116 L CB 1.689 43.774 42.059 0.043 0.000 1.294 116 L HN 0.627 nan 8.230 nan 0.000 0.414 117 M N 3.733 123.363 119.600 0.050 0.000 2.464 117 M HA 0.635 5.115 4.480 -0.001 0.000 0.308 117 M C -0.300 176.163 176.300 0.272 0.000 1.127 117 M CA -0.626 54.759 55.300 0.141 0.000 0.913 117 M CB 2.057 34.700 32.600 0.073 0.000 1.689 117 M HN 0.718 nan 8.290 nan 0.000 0.445 118 G N 1.973 110.910 108.800 0.229 0.000 2.591 118 G HA2 0.709 4.669 3.960 -0.001 0.000 0.306 118 G HA3 0.709 4.669 3.960 -0.001 0.000 0.306 118 G C -2.309 172.233 174.900 -0.597 0.000 1.334 118 G CA -0.502 44.480 45.100 -0.197 0.000 0.981 118 G HN 0.565 nan 8.290 nan 0.000 0.491 119 L N 1.637 122.114 121.223 -1.244 0.000 2.319 119 L HA 0.735 5.075 4.340 -0.001 0.000 0.281 119 L C -1.573 174.752 176.870 -0.909 0.000 1.005 119 L CA -1.155 53.013 54.840 -1.121 0.000 0.828 119 L CB 0.686 41.808 42.059 -1.562 0.000 1.227 119 L HN 0.486 nan 8.230 nan 0.000 0.415 120 Y N 3.041 123.267 120.300 -0.123 0.000 2.429 120 Y HA 0.819 5.369 4.550 -0.001 0.000 0.342 120 Y C 0.728 176.826 175.900 0.330 0.000 1.004 120 Y CA -0.611 57.521 58.100 0.053 0.000 1.075 120 Y CB 2.280 40.669 38.460 -0.118 0.000 1.214 120 Y HN 0.688 nan 8.280 nan 0.000 0.455 121 G N 1.432 110.589 108.800 0.593 0.000 2.481 121 G HA2 0.390 4.350 3.960 -0.001 0.000 0.315 121 G HA3 0.390 4.350 3.960 -0.001 0.000 0.315 121 G C 0.119 175.315 174.900 0.494 0.000 1.231 121 G CA -0.808 44.622 45.100 0.551 0.000 0.968 121 G HN 0.485 nan 8.290 nan 0.000 0.482 122 R N 0.010 120.600 120.500 0.149 0.000 2.115 122 R HA 0.034 4.374 4.340 -0.001 0.000 0.230 122 R C 0.832 177.193 176.300 0.101 0.000 1.111 122 R CA 0.875 56.871 56.100 -0.173 0.000 0.976 122 R CB -0.065 30.056 30.300 -0.298 0.000 0.870 122 R HN 0.688 nan 8.270 nan 0.000 0.445 123 E N -0.462 119.801 120.200 0.106 0.000 2.254 123 E HA 0.180 4.530 4.350 -0.001 0.000 0.258 123 E C -1.999 174.522 176.600 -0.131 0.000 1.033 123 E CA -2.029 54.365 56.400 -0.010 0.000 0.893 123 E CB 0.766 30.450 29.700 -0.027 0.000 1.204 123 E HN -0.175 nan 8.360 nan 0.000 0.425 124 P HA -0.003 nan 4.420 nan 0.000 0.239 124 P C -0.708 176.543 177.300 -0.081 0.000 1.184 124 P CA 1.076 63.948 63.100 -0.380 0.000 0.760 124 P CB 0.293 31.767 31.700 -0.378 0.000 0.884 125 D N -2.044 118.337 120.400 -0.031 0.000 2.643 125 D HA 0.488 5.128 4.640 -0.001 0.000 0.283 125 D C -1.279 175.043 176.300 0.036 0.000 1.242 125 D CA -0.503 53.502 54.000 0.009 0.000 0.863 125 D CB 1.093 41.891 40.800 -0.004 0.000 1.382 125 D HN -0.250 nan 8.370 nan 0.000 0.444 126 L N 0.226 121.469 121.223 0.033 0.000 2.341 126 L HA 0.506 4.845 4.340 -0.001 0.000 0.254 126 L C 0.203 177.089 176.870 0.026 0.000 1.040 126 L CA -0.993 53.876 54.840 0.047 0.000 0.837 126 L CB 1.994 44.083 42.059 0.050 0.000 1.425 126 L HN 0.512 nan 8.230 nan 0.000 0.414 127 S N -0.908 114.811 115.700 0.031 0.000 2.584 127 S HA 0.051 4.521 4.470 -0.001 0.000 0.270 127 S C 1.137 175.740 174.600 0.004 0.000 1.346 127 S CA -0.019 58.193 58.200 0.019 0.000 1.018 127 S CB 1.306 64.522 63.200 0.027 0.000 0.899 127 S HN 0.751 nan 8.310 nan 0.000 0.542 128 S N 0.859 116.563 115.700 0.005 0.000 2.399 128 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 128 S C 1.084 175.681 174.600 -0.004 0.000 1.022 128 S CA 1.282 59.484 58.200 0.002 0.000 0.983 128 S CB -0.824 62.379 63.200 0.005 0.000 0.803 128 S HN 0.768 nan 8.310 nan 0.000 0.480 129 D N 1.845 122.242 120.400 -0.006 0.000 2.104 129 D HA -0.025 4.615 4.640 -0.001 0.000 0.194 129 D C 1.959 178.231 176.300 -0.047 0.000 0.994 129 D CA 0.960 54.951 54.000 -0.016 0.000 0.830 129 D CB -0.303 40.494 40.800 -0.005 0.000 0.959 129 D HN 0.331 nan 8.370 nan 0.000 0.452 130 I N 1.039 121.568 120.570 -0.067 0.000 2.315 130 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 130 I C 2.090 178.140 176.117 -0.112 0.000 1.117 130 I CA 1.041 62.241 61.300 -0.167 0.000 1.404 130 I CB -0.705 37.189 38.000 -0.178 0.000 1.071 130 I HN 0.044 nan 8.210 nan 0.000 0.419 131 K N 0.373 120.747 120.400 -0.044 0.000 2.097 131 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 131 K C 2.003 178.639 176.600 0.061 0.000 1.049 131 K CA 1.402 57.698 56.287 0.015 0.000 0.933 131 K CB -0.065 32.441 32.500 0.011 0.000 0.717 131 K HN 0.151 nan 8.250 nan 0.000 0.442 132 E N 1.391 121.599 120.200 0.014 0.000 2.106 132 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 132 E C 1.770 178.368 176.600 -0.003 0.000 0.984 132 E CA 1.285 57.690 56.400 0.009 0.000 0.806 132 E CB 0.087 29.784 29.700 -0.005 0.000 0.750 132 E HN 0.138 nan 8.360 nan 0.000 0.458 133 R N -0.854 119.628 120.500 -0.029 0.000 2.096 133 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 133 R C 2.231 178.526 176.300 -0.010 0.000 1.127 133 R CA 1.349 57.418 56.100 -0.051 0.000 0.968 133 R CB -0.502 29.719 30.300 -0.133 0.000 0.861 133 R HN 0.250 nan 8.270 nan 0.000 0.440 134 F N 1.390 121.259 119.950 -0.136 0.000 2.146 134 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 134 F C 2.267 178.036 175.800 -0.052 0.000 1.096 134 F CA 1.174 59.115 58.000 -0.099 0.000 1.275 134 F CB -0.396 38.537 39.000 -0.112 0.000 1.008 134 F HN -0.035 nan 8.300 nan 0.000 0.480 135 A N 0.106 122.889 122.820 -0.060 0.000 1.908 135 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 135 A C 2.146 179.640 177.584 -0.150 0.000 1.181 135 A CA 1.726 53.685 52.037 -0.129 0.000 0.627 135 A CB -0.722 18.264 19.000 -0.024 0.000 0.818 135 A HN 0.503 nan 8.150 nan 0.000 0.445 136 Q N -0.983 118.757 119.800 -0.100 0.000 2.079 136 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 136 Q C 2.110 178.051 176.000 -0.098 0.000 0.974 136 Q CA 1.372 57.126 55.803 -0.081 0.000 0.840 136 Q CB -0.640 28.067 28.738 -0.051 0.000 0.898 136 Q HN 0.604 nan 8.270 nan 0.000 0.430 137 L N 0.295 121.441 121.223 -0.128 0.000 2.093 137 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 137 L C 2.263 179.084 176.870 -0.082 0.000 1.085 137 L CA 1.460 56.250 54.840 -0.084 0.000 0.755 137 L CB -0.545 41.465 42.059 -0.081 0.000 0.904 137 L HN 0.164 nan 8.230 nan 0.000 0.435 138 C N -0.426 118.697 119.300 -0.296 0.000 2.429 138 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 138 C C 2.705 177.650 174.990 -0.075 0.000 1.262 138 C CA 1.085 59.960 59.018 -0.238 0.000 1.733 138 C CB -0.853 26.657 27.740 -0.384 0.000 2.010 138 C HN 0.674 nan 8.230 nan 0.000 0.483 139 E N 0.998 121.144 120.200 -0.090 0.000 2.110 139 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 139 E C 1.831 178.395 176.600 -0.059 0.000 0.988 139 E CA 1.290 57.654 56.400 -0.060 0.000 0.804 139 E CB -0.147 29.515 29.700 -0.062 0.000 0.745 139 E HN 0.652 nan 8.360 nan 0.000 0.458 140 E N -0.953 119.202 120.200 -0.074 0.000 2.338 140 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 140 E C 0.903 177.329 176.600 -0.289 0.000 1.007 140 E CA 0.760 57.063 56.400 -0.162 0.000 0.849 140 E CB 0.011 29.602 29.700 -0.181 0.000 0.774 140 E HN 0.443 nan 8.360 nan 0.000 0.506 141 H N -1.340 117.676 119.070 -0.091 0.000 2.542 141 H HA 0.239 4.794 4.556 -0.000 0.000 0.283 141 H C 0.801 176.111 175.328 -0.030 0.000 1.059 141 H CA 0.395 56.402 56.048 -0.068 0.000 1.162 141 H CB 1.151 30.878 29.762 -0.058 0.000 1.539 141 H HN 0.210 nan 8.280 nan 0.000 0.543 142 G N 1.082 109.896 108.800 0.023 0.000 2.160 142 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 142 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 142 G C -0.044 174.869 174.900 0.023 0.000 1.022 142 G CA 0.124 45.233 45.100 0.015 0.000 0.741 142 G HN 0.370 nan 8.290 nan 0.000 0.508 143 I N 0.883 121.463 120.570 0.017 0.000 2.330 143 I HA 0.379 4.548 4.170 -0.001 0.000 0.289 143 I C 1.003 177.105 176.117 -0.024 0.000 1.001 143 I CA -0.962 60.338 61.300 -0.000 0.000 1.193 143 I CB 1.199 39.194 38.000 -0.008 0.000 1.345 143 I HN -0.029 nan 8.210 nan 0.000 0.461 144 L N 6.203 127.416 121.223 -0.017 0.000 2.467 144 L HA 0.192 4.532 4.340 -0.001 0.000 0.270 144 L C 1.685 178.542 176.870 -0.022 0.000 1.205 144 L CA -0.002 54.826 54.840 -0.020 0.000 0.828 144 L CB 0.332 42.383 42.059 -0.013 0.000 1.101 144 L HN 0.617 nan 8.230 nan 0.000 0.479 145 R N 0.860 121.347 120.500 -0.021 0.000 2.152 145 R HA -0.177 4.163 4.340 -0.001 0.000 0.232 145 R C 1.809 178.108 176.300 -0.002 0.000 1.117 145 R CA 1.623 57.715 56.100 -0.013 0.000 0.981 145 R CB -0.111 30.184 30.300 -0.009 0.000 0.870 145 R HN 0.735 nan 8.270 nan 0.000 0.451 146 E N -0.122 120.075 120.200 -0.004 0.000 2.472 146 E HA -0.152 4.198 4.350 -0.001 0.000 0.200 146 E C 0.565 177.164 176.600 -0.002 0.000 1.046 146 E CA 0.952 57.352 56.400 -0.001 0.000 0.871 146 E CB -0.152 29.545 29.700 -0.004 0.000 0.806 146 E HN 0.423 nan 8.360 nan 0.000 0.533 147 N N 0.450 119.148 118.700 -0.004 0.000 2.251 147 N HA 0.226 4.966 4.740 -0.001 0.000 0.217 147 N C -0.599 174.916 175.510 0.009 0.000 1.124 147 N CA -0.216 52.831 53.050 -0.005 0.000 0.843 147 N CB 0.547 39.027 38.487 -0.012 0.000 1.024 147 N HN 0.126 nan 8.380 nan 0.000 0.501 148 I N 1.887 122.470 120.570 0.022 0.000 2.339 148 I HA 0.350 4.520 4.170 -0.001 0.000 0.290 148 I C -0.536 175.614 176.117 0.054 0.000 0.994 148 I CA -0.518 60.818 61.300 0.060 0.000 1.191 148 I CB 1.649 39.692 38.000 0.072 0.000 1.343 148 I HN -0.157 nan 8.210 nan 0.000 0.458 149 I N 5.231 125.832 120.570 0.052 0.000 2.382 149 I HA 0.205 4.375 4.170 -0.001 0.000 0.286 149 I C -0.256 175.876 176.117 0.026 0.000 1.002 149 I CA -0.571 60.749 61.300 0.033 0.000 1.135 149 I CB 1.491 39.503 38.000 0.019 0.000 1.288 149 I HN 0.503 nan 8.210 nan 0.000 0.448 150 D N 7.420 127.838 120.400 0.030 0.000 2.339 150 D HA 0.179 4.819 4.640 -0.001 0.000 0.256 150 D C 0.250 176.574 176.300 0.039 0.000 1.214 150 D CA 0.123 54.135 54.000 0.019 0.000 0.877 150 D CB 1.284 42.098 40.800 0.022 0.000 1.111 150 D HN 0.490 nan 8.370 nan 0.000 0.478 151 L N 3.151 124.403 121.223 0.049 0.000 2.818 151 L HA 0.021 4.361 4.340 -0.001 0.000 0.243 151 L C 2.112 179.077 176.870 0.158 0.000 1.185 151 L CA -0.147 54.776 54.840 0.137 0.000 0.988 151 L CB 0.115 42.292 42.059 0.196 0.000 1.292 151 L HN 0.334 nan 8.230 nan 0.000 0.519 152 S N -1.407 114.344 115.700 0.085 0.000 2.474 152 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 152 S C 1.472 176.107 174.600 0.057 0.000 0.997 152 S CA 0.795 59.037 58.200 0.070 0.000 0.949 152 S CB -0.194 63.025 63.200 0.032 0.000 0.766 152 S HN 0.454 nan 8.310 nan 0.000 0.517 153 N N 1.052 119.786 118.700 0.057 0.000 2.270 153 N HA 0.358 5.098 4.740 -0.001 0.000 0.198 153 N C 0.337 175.868 175.510 0.035 0.000 1.117 153 N CA 0.694 53.765 53.050 0.036 0.000 0.845 153 N CB 0.827 39.332 38.487 0.029 0.000 0.980 153 N HN 0.596 nan 8.380 nan 0.000 0.486 154 A N 0.276 123.133 122.820 0.062 0.000 2.524 154 A HA 0.125 4.444 4.320 -0.001 0.000 0.267 154 A C 0.642 178.160 177.584 -0.110 0.000 0.881 154 A CA -0.577 51.467 52.037 0.013 0.000 1.077 154 A CB -0.702 18.341 19.000 0.071 0.000 1.220 154 A HN 0.398 nan 8.150 nan 0.000 0.488 155 N N -0.652 118.044 118.700 -0.006 0.000 2.280 155 N HA 0.110 4.850 4.740 -0.001 0.000 0.192 155 N C 0.222 175.739 175.510 0.011 0.000 1.109 155 N CA -0.426 52.613 53.050 -0.017 0.000 0.855 155 N CB 0.382 39.106 38.487 0.394 0.000 0.974 155 N HN 0.306 nan 8.380 nan 0.000 0.482 156 R N 0.297 120.774 120.500 -0.038 0.000 2.664 156 R HA 0.442 4.782 4.340 -0.001 0.000 0.286 156 R C -0.464 175.763 176.300 -0.121 0.000 0.967 156 R CA -0.765 55.326 56.100 -0.016 0.000 0.933 156 R CB 1.752 32.046 30.300 -0.010 0.000 1.146 156 R HN 0.074 nan 8.270 nan 0.000 0.468 157 c N 0.000 118.487 118.600 -0.188 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.192 56.329 -0.229 0.000 1.963 157 c CB 0.000 42.304 42.510 -0.343 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568