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 3kct_1_A DATA FIRST_RESID 6 DATA SEQUENCE AIIKEFMRFK VHMEGSVNGH VFEIEGEGEG RPYEGTQTAK LKVTKGGPLP DATA SEQUENCE FTWDILSPQF XXXSNAYVKH PADIPDYFKL SFPEGFKWER VMKFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKLR GTNFPSDGPV MQKKTMGWEA LSERMYPEDG DATA SEQUENCE ALKGEVKPRV KLKDGGHYDA EVKTTYKAKK PVQLPGAYNV NRKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.593 177.584 0.014 0.000 1.274 6 A CA 0.000 52.038 52.037 0.002 0.000 0.836 6 A CB 0.000 19.017 19.000 0.027 0.000 0.831 7 I N -2.409 118.155 120.570 -0.010 0.000 2.863 7 I HA 0.718 4.890 4.170 0.004 0.000 0.311 7 I C -0.458 175.635 176.117 -0.039 0.000 1.026 7 I CA -1.420 59.887 61.300 0.011 0.000 1.077 7 I CB 1.581 39.601 38.000 0.034 0.000 1.262 7 I HN 0.005 nan 8.210 nan 0.000 0.461 8 I N 3.621 124.204 120.570 0.022 0.000 2.291 8 I HA 0.263 4.435 4.170 0.004 0.000 0.292 8 I C 0.239 176.439 176.117 0.139 0.000 1.064 8 I CA -0.356 60.940 61.300 -0.008 0.000 1.269 8 I CB 0.482 38.500 38.000 0.031 0.000 1.418 8 I HN 0.615 nan 8.210 nan 0.000 0.485 9 K N 4.770 125.205 120.400 0.059 0.000 2.120 9 K HA 0.174 4.496 4.320 0.004 0.000 0.245 9 K C 0.837 177.602 176.600 0.275 0.000 1.024 9 K CA -0.541 55.833 56.287 0.145 0.000 0.906 9 K CB 1.005 33.551 32.500 0.078 0.000 1.051 9 K HN 0.478 nan 8.250 nan 0.000 0.491 10 E N 0.173 120.543 120.200 0.283 0.000 2.204 10 E HA -0.128 4.225 4.350 0.004 0.000 0.194 10 E C -0.260 176.554 176.600 0.357 0.000 0.989 10 E CA 0.906 57.523 56.400 0.362 0.000 0.824 10 E CB 0.115 29.953 29.700 0.230 0.000 0.756 10 E HN 0.275 nan 8.360 nan 0.000 0.477 11 F N 0.687 120.730 119.950 0.155 0.000 2.482 11 F HA 0.414 4.944 4.527 0.004 0.000 0.331 11 F C -0.885 174.991 175.800 0.127 0.000 1.115 11 F CA -0.866 57.226 58.000 0.153 0.000 0.955 11 F CB 1.050 40.119 39.000 0.114 0.000 1.136 11 F HN -0.309 nan 8.300 nan 0.000 0.452 12 M N 6.385 125.595 119.600 -0.650 0.000 2.324 12 M HA 0.410 4.893 4.480 0.004 0.000 0.288 12 M C -0.709 175.343 176.300 -0.412 0.000 1.097 12 M CA -0.450 54.586 55.300 -0.440 0.000 0.928 12 M CB 2.762 35.264 32.600 -0.163 0.000 1.648 12 M HN 0.650 nan 8.290 nan 0.000 0.460 13 R N 1.808 122.099 120.500 -0.348 0.000 2.549 13 R HA 0.831 5.173 4.340 0.004 0.000 0.267 13 R C -0.859 175.519 176.300 0.129 0.000 1.045 13 R CA -0.385 55.629 56.100 -0.143 0.000 1.115 13 R CB 1.325 31.544 30.300 -0.136 0.000 1.121 13 R HN 0.604 nan 8.270 nan 0.000 0.543 14 F N -1.678 118.280 119.950 0.014 0.000 2.626 14 F HA 0.634 5.163 4.527 0.003 0.000 0.311 14 F C -1.231 174.530 175.800 -0.064 0.000 1.088 14 F CA -1.324 56.641 58.000 -0.059 0.000 0.949 14 F CB 1.458 40.359 39.000 -0.166 0.000 1.322 14 F HN 0.001 nan 8.300 nan 0.000 0.461 15 K N 2.054 122.565 120.400 0.186 0.000 2.371 15 K HA 0.752 5.075 4.320 0.004 0.000 0.251 15 K C -1.699 175.080 176.600 0.298 0.000 0.934 15 K CA -0.933 55.450 56.287 0.160 0.000 0.798 15 K CB 2.654 35.204 32.500 0.083 0.000 1.204 15 K HN 0.751 nan 8.250 nan 0.000 0.427 16 V N 2.453 122.584 119.914 0.360 0.000 2.760 16 V HA 0.424 4.546 4.120 0.004 0.000 0.309 16 V C -1.526 174.809 176.094 0.400 0.000 1.077 16 V CA -0.540 62.039 62.300 0.465 0.000 0.910 16 V CB 1.928 34.171 31.823 0.699 0.000 1.008 16 V HN 0.868 nan 8.190 nan 0.000 0.424 17 H N 7.173 126.399 119.070 0.260 0.000 2.667 17 H HA 0.542 5.101 4.556 0.005 0.000 0.353 17 H C -1.461 173.990 175.328 0.205 0.000 1.072 17 H CA -0.719 55.449 56.048 0.201 0.000 1.214 17 H CB 1.969 31.807 29.762 0.127 0.000 1.600 17 H HN 0.767 nan 8.280 nan 0.000 0.527 18 M N 4.956 124.414 119.600 -0.236 0.000 2.321 18 M HA 0.338 4.821 4.480 0.004 0.000 0.315 18 M C -1.456 174.558 176.300 -0.477 0.000 1.052 18 M CA -0.522 54.649 55.300 -0.215 0.000 0.936 18 M CB 1.783 34.477 32.600 0.157 0.000 1.639 18 M HN 0.641 nan 8.290 nan 0.000 0.433 19 E N 3.055 122.993 120.200 -0.436 0.000 2.151 19 E HA 0.658 5.010 4.350 0.004 0.000 0.275 19 E C -0.528 175.800 176.600 -0.454 0.000 0.936 19 E CA -0.668 55.499 56.400 -0.388 0.000 0.777 19 E CB 2.089 31.654 29.700 -0.225 0.000 1.108 19 E HN 0.880 nan 8.360 nan 0.000 0.401 20 G N 0.690 109.014 108.800 -0.794 0.000 2.660 20 G HA2 0.496 4.459 3.960 0.004 0.000 0.294 20 G HA3 0.496 4.459 3.960 0.004 0.000 0.294 20 G C -1.300 173.164 174.900 -0.727 0.000 1.369 20 G CA -0.540 43.978 45.100 -0.970 0.000 0.912 20 G HN 0.304 nan 8.290 nan 0.000 0.479 21 S N -0.382 115.213 115.700 -0.173 0.000 2.668 21 S HA 0.582 5.054 4.470 0.004 0.000 0.277 21 S C -1.308 173.402 174.600 0.183 0.000 1.170 21 S CA -0.477 57.781 58.200 0.097 0.000 0.994 21 S CB 1.497 64.706 63.200 0.014 0.000 1.051 21 S HN 0.774 nan 8.310 nan 0.000 0.484 22 V N 5.551 125.611 119.914 0.244 0.000 2.407 22 V HA 0.486 4.608 4.120 0.004 0.000 0.291 22 V C 0.013 176.124 176.094 0.028 0.000 1.018 22 V CA -0.736 61.527 62.300 -0.063 0.000 0.842 22 V CB 1.178 32.520 31.823 -0.801 0.000 0.996 22 V HN 1.045 nan 8.190 nan 0.000 0.426 23 N N 4.011 122.766 118.700 0.091 0.000 2.708 23 N HA -0.223 4.519 4.740 0.004 0.000 0.249 23 N C 1.154 176.739 175.510 0.124 0.000 1.097 23 N CA 1.982 55.101 53.050 0.115 0.000 0.710 23 N CB -1.027 37.532 38.487 0.121 0.000 1.032 23 N HN 1.464 nan 8.380 nan 0.000 0.551 24 G N -1.803 107.072 108.800 0.124 0.000 2.217 24 G HA2 -0.359 3.604 3.960 0.004 0.000 0.246 24 G HA3 -0.359 3.604 3.960 0.004 0.000 0.246 24 G C -0.099 174.896 174.900 0.159 0.000 0.990 24 G CA 0.415 45.586 45.100 0.118 0.000 0.627 24 G HN 0.824 nan 8.290 nan 0.000 0.522 25 H N 0.661 119.835 119.070 0.174 0.000 2.800 25 H HA 0.543 5.101 4.556 0.004 0.000 0.291 25 H C 0.088 175.649 175.328 0.388 0.000 1.076 25 H CA -0.004 56.200 56.048 0.260 0.000 1.452 25 H CB 0.799 30.751 29.762 0.316 0.000 1.461 25 H HN 0.136 nan 8.280 nan 0.000 0.488 26 V N 8.191 128.080 119.914 -0.042 0.000 2.407 26 V HA 0.296 4.419 4.120 0.004 0.000 0.278 26 V C -0.459 175.736 176.094 0.168 0.000 1.037 26 V CA -0.227 62.104 62.300 0.052 0.000 0.900 26 V CB -0.175 31.622 31.823 -0.044 0.000 0.983 26 V HN 0.719 nan 8.190 nan 0.000 0.459 27 F N 2.076 122.081 119.950 0.091 0.000 2.715 27 F HA 0.877 5.407 4.527 0.005 0.000 0.318 27 F C -0.653 175.217 175.800 0.116 0.000 1.141 27 F CA -1.115 56.968 58.000 0.138 0.000 0.950 27 F CB 1.729 40.886 39.000 0.262 0.000 1.374 27 F HN 0.349 nan 8.300 nan 0.000 0.477 28 E N 0.917 121.262 120.200 0.242 0.000 2.383 28 E HA 0.682 5.034 4.350 0.004 0.000 0.275 28 E C -1.638 175.156 176.600 0.323 0.000 0.918 28 E CA -0.877 55.603 56.400 0.135 0.000 0.764 28 E CB 3.482 33.278 29.700 0.161 0.000 1.252 28 E HN 0.594 nan 8.360 nan 0.000 0.449 29 I N 1.435 122.171 120.570 0.276 0.000 2.582 29 I HA 0.308 4.480 4.170 0.004 0.000 0.292 29 I C -0.706 175.584 176.117 0.287 0.000 1.066 29 I CA -0.521 60.979 61.300 0.332 0.000 1.053 29 I CB 2.168 40.436 38.000 0.446 0.000 1.241 29 I HN 0.365 nan 8.210 nan 0.000 0.421 30 E N 3.117 123.468 120.200 0.252 0.000 2.238 30 E HA 0.719 5.072 4.350 0.004 0.000 0.267 30 E C -0.617 176.059 176.600 0.126 0.000 0.887 30 E CA -0.725 55.815 56.400 0.233 0.000 0.769 30 E CB 2.736 32.564 29.700 0.212 0.000 1.187 30 E HN 0.767 nan 8.360 nan 0.000 0.416 31 G N 1.706 110.573 108.800 0.112 0.000 2.660 31 G HA2 0.475 4.437 3.960 0.004 0.000 0.294 31 G HA3 0.475 4.437 3.960 0.004 0.000 0.294 31 G C -1.202 173.703 174.900 0.009 0.000 1.369 31 G CA -0.565 44.552 45.100 0.028 0.000 0.912 31 G HN 0.397 nan 8.290 nan 0.000 0.479 32 E N -0.264 119.873 120.200 -0.104 0.000 2.199 32 E HA 0.577 4.929 4.350 0.004 0.000 0.265 32 E C -0.243 176.073 176.600 -0.472 0.000 0.882 32 E CA -0.832 55.435 56.400 -0.222 0.000 0.759 32 E CB 2.491 32.114 29.700 -0.127 0.000 1.148 32 E HN 0.636 nan 8.360 nan 0.000 0.412 33 G N 2.052 110.233 108.800 -1.031 0.000 2.630 33 G HA2 0.673 4.636 3.960 0.004 0.000 0.296 33 G HA3 0.673 4.636 3.960 0.004 0.000 0.296 33 G C -1.047 173.348 174.900 -0.841 0.000 1.285 33 G CA -0.569 43.658 45.100 -1.456 0.000 0.958 33 G HN 0.563 nan 8.290 nan 0.000 0.479 34 E N -1.291 118.652 120.200 -0.429 0.000 2.407 34 E HA 0.719 5.071 4.350 0.004 0.000 0.279 34 E C -0.452 176.160 176.600 0.021 0.000 1.012 34 E CA -1.049 55.273 56.400 -0.130 0.000 0.800 34 E CB 1.873 31.606 29.700 0.056 0.000 1.276 34 E HN 1.296 nan 8.360 nan 0.000 0.452 35 G N 0.450 109.339 108.800 0.148 0.000 2.428 35 G HA2 0.413 4.376 3.960 0.004 0.000 0.304 35 G HA3 0.413 4.376 3.960 0.004 0.000 0.304 35 G C -1.573 173.619 174.900 0.487 0.000 1.303 35 G CA -1.083 44.204 45.100 0.311 0.000 0.825 35 G HN 0.339 nan 8.290 nan 0.000 0.484 36 R N 0.856 121.643 120.500 0.478 0.000 2.363 36 R HA 0.302 4.645 4.340 0.004 0.000 0.297 36 R C -2.141 174.331 176.300 0.288 0.000 1.208 36 R CA -1.540 54.786 56.100 0.377 0.000 1.121 36 R CB 2.503 33.001 30.300 0.331 0.000 1.124 36 R HN 0.178 nan 8.270 nan 0.000 0.561 37 P HA -0.117 nan 4.420 nan 0.000 0.220 37 P C 0.364 177.494 177.300 -0.284 0.000 1.148 37 P CA 1.202 64.142 63.100 -0.266 0.000 0.803 37 P CB 0.159 31.457 31.700 -0.669 0.000 0.782 38 Y N -0.538 119.818 120.300 0.092 0.000 2.544 38 Y HA 0.040 4.591 4.550 0.003 0.000 0.286 38 Y C 1.913 177.877 175.900 0.106 0.000 1.141 38 Y CA 0.684 58.841 58.100 0.094 0.000 1.299 38 Y CB -0.514 37.993 38.460 0.078 0.000 1.030 38 Y HN 0.064 nan 8.280 nan 0.000 0.543 39 E N -0.928 119.409 120.200 0.229 0.000 2.476 39 E HA 0.190 4.543 4.350 0.004 0.000 0.199 39 E C 1.348 178.035 176.600 0.145 0.000 1.021 39 E CA 0.420 56.932 56.400 0.186 0.000 0.907 39 E CB 0.475 30.292 29.700 0.194 0.000 0.974 39 E HN 0.411 nan 8.360 nan 0.000 0.489 40 G N 2.473 111.355 108.800 0.137 0.000 2.149 40 G HA2 -0.265 3.698 3.960 0.004 0.000 0.235 40 G HA3 -0.265 3.698 3.960 0.004 0.000 0.235 40 G C 0.265 175.208 174.900 0.072 0.000 1.018 40 G CA 0.604 45.761 45.100 0.094 0.000 0.728 40 G HN 0.309 nan 8.290 nan 0.000 0.508 41 T N -2.368 112.258 114.554 0.120 0.000 2.876 41 T HA 0.788 5.141 4.350 0.004 0.000 0.289 41 T C -0.607 174.110 174.700 0.028 0.000 1.014 41 T CA 0.104 62.221 62.100 0.029 0.000 0.986 41 T CB 2.491 71.462 68.868 0.173 0.000 1.021 41 T HN 1.229 nan 8.240 nan 0.000 0.458 42 Q N 0.373 120.067 119.800 -0.176 0.000 2.575 42 Q HA 0.723 5.066 4.340 0.004 0.000 0.290 42 Q C -1.439 174.521 176.000 -0.066 0.000 0.963 42 Q CA -1.273 54.453 55.803 -0.128 0.000 0.783 42 Q CB 1.794 30.322 28.738 -0.350 0.000 1.467 42 Q HN 0.817 nan 8.270 nan 0.000 0.402 43 T N -2.034 112.556 114.554 0.059 0.000 2.906 43 T HA 0.915 5.267 4.350 0.004 0.000 0.295 43 T C -0.921 173.806 174.700 0.044 0.000 1.061 43 T CA -0.529 61.650 62.100 0.132 0.000 1.000 43 T CB 1.912 70.894 68.868 0.190 0.000 1.103 43 T HN 0.943 nan 8.240 nan 0.000 0.486 44 A N 1.592 124.459 122.820 0.079 0.000 2.422 44 A HA 0.782 5.105 4.320 0.004 0.000 0.302 44 A C -0.708 176.871 177.584 -0.008 0.000 1.041 44 A CA -1.008 51.027 52.037 -0.002 0.000 0.708 44 A CB 1.682 20.805 19.000 0.204 0.000 1.257 44 A HN 0.969 nan 8.150 nan 0.000 0.414 45 K N 2.732 123.088 120.400 -0.073 0.000 2.265 45 K HA 0.583 4.906 4.320 0.004 0.000 0.267 45 K C -1.460 175.096 176.600 -0.073 0.000 0.994 45 K CA -0.564 55.684 56.287 -0.065 0.000 0.860 45 K CB 0.625 33.087 32.500 -0.063 0.000 1.099 45 K HN 0.499 nan 8.250 nan 0.000 0.448 46 L N 4.115 125.291 121.223 -0.078 0.000 2.346 46 L HA 0.497 4.839 4.340 0.004 0.000 0.276 46 L C -0.437 176.431 176.870 -0.003 0.000 1.006 46 L CA -0.570 54.237 54.840 -0.055 0.000 0.817 46 L CB 1.460 43.513 42.059 -0.010 0.000 1.272 46 L HN 0.674 nan 8.230 nan 0.000 0.421 47 K N 2.119 122.558 120.400 0.065 0.000 2.345 47 K HA 0.533 4.856 4.320 0.004 0.000 0.255 47 K C -0.913 175.798 176.600 0.186 0.000 0.934 47 K CA -0.820 55.520 56.287 0.090 0.000 0.801 47 K CB 2.811 35.347 32.500 0.061 0.000 1.137 47 K HN 0.192 nan 8.250 nan 0.000 0.424 48 V N 3.499 123.539 119.914 0.210 0.000 2.397 48 V HA -0.028 4.095 4.120 0.004 0.000 0.262 48 V C 1.365 177.582 176.094 0.205 0.000 1.047 48 V CA 0.298 62.759 62.300 0.269 0.000 1.003 48 V CB 0.282 32.262 31.823 0.262 0.000 1.037 48 V HN 0.997 nan 8.190 nan 0.000 0.480 49 T N 1.849 116.534 114.554 0.218 0.000 3.044 49 T HA 0.207 4.560 4.350 0.004 0.000 0.255 49 T C 0.583 175.381 174.700 0.162 0.000 1.073 49 T CA 0.220 62.420 62.100 0.167 0.000 1.125 49 T CB 0.276 69.244 68.868 0.167 0.000 0.908 49 T HN 0.501 nan 8.240 nan 0.000 0.480 50 K N 0.183 120.705 120.400 0.203 0.000 2.427 50 K HA 0.553 4.876 4.320 0.004 0.000 0.252 50 K C 0.406 177.153 176.600 0.246 0.000 0.931 50 K CA -0.421 55.976 56.287 0.182 0.000 0.793 50 K CB 1.990 34.581 32.500 0.152 0.000 1.211 50 K HN 0.153 nan 8.250 nan 0.000 0.426 51 G N 1.320 110.244 108.800 0.207 0.000 2.175 51 G HA2 -0.230 3.733 3.960 0.004 0.000 0.244 51 G HA3 -0.230 3.733 3.960 0.004 0.000 0.244 51 G C 0.425 175.534 174.900 0.348 0.000 0.982 51 G CA -0.194 45.067 45.100 0.268 0.000 0.641 51 G HN 0.843 nan 8.290 nan 0.000 0.527 52 G N 0.748 109.682 108.800 0.223 0.000 2.527 52 G HA2 0.577 4.540 3.960 0.004 0.000 0.248 52 G HA3 0.577 4.540 3.960 0.004 0.000 0.248 52 G C -1.100 173.861 174.900 0.102 0.000 1.231 52 G CA -0.032 45.151 45.100 0.138 0.000 0.838 52 G HN 0.364 nan 8.290 nan 0.000 0.570 53 P HA 0.314 nan 4.420 nan 0.000 0.281 53 P C -0.251 176.946 177.300 -0.171 0.000 1.249 53 P CA -0.543 62.536 63.100 -0.035 0.000 0.810 53 P CB 1.265 32.939 31.700 -0.043 0.000 1.008 54 L N 3.704 124.723 121.223 -0.339 0.000 2.349 54 L HA 0.237 4.580 4.340 0.004 0.000 0.275 54 L C -1.380 175.024 176.870 -0.777 0.000 1.115 54 L CA -1.570 52.800 54.840 -0.783 0.000 0.820 54 L CB 0.730 42.062 42.059 -1.212 0.000 1.135 54 L HN 0.286 nan 8.230 nan 0.000 0.445 55 P HA 0.120 nan 4.420 nan 0.000 0.244 55 P C -0.950 176.203 177.300 -0.245 0.000 1.632 55 P CA 0.129 63.000 63.100 -0.382 0.000 0.944 55 P CB -0.337 31.212 31.700 -0.253 0.000 1.569 56 F N -4.316 115.433 119.950 -0.334 0.000 2.779 56 F HA 0.572 5.101 4.527 0.004 0.000 0.316 56 F C -0.531 175.053 175.800 -0.361 0.000 1.164 56 F CA -1.528 56.259 58.000 -0.355 0.000 0.924 56 F CB 0.391 39.147 39.000 -0.406 0.000 1.348 56 F HN -0.372 nan 8.300 nan 0.000 0.467 57 T N 1.948 116.433 114.554 -0.115 0.000 2.919 57 T HA -0.017 4.336 4.350 0.004 0.000 0.302 57 T C 0.484 175.127 174.700 -0.095 0.000 1.031 57 T CA -0.134 61.831 62.100 -0.224 0.000 1.127 57 T CB 0.421 69.152 68.868 -0.228 0.000 0.952 57 T HN 0.726 nan 8.240 nan 0.000 0.540 58 W N 4.020 125.111 121.300 -0.348 0.000 2.468 58 W HA -0.089 4.573 4.660 0.004 0.000 0.262 58 W C 0.811 177.378 176.519 0.080 0.000 1.241 58 W CA 0.879 58.158 57.345 -0.112 0.000 1.232 58 W CB -0.011 29.383 29.460 -0.110 0.000 1.124 58 W HN 0.801 nan 8.180 nan 0.000 0.597 59 D N 1.008 121.485 120.400 0.128 0.000 2.218 59 D HA -0.200 4.442 4.640 0.004 0.000 0.204 59 D C 2.020 178.536 176.300 0.361 0.000 0.976 59 D CA 1.839 55.964 54.000 0.208 0.000 0.853 59 D CB -0.574 40.160 40.800 -0.110 0.000 0.939 59 D HN 0.463 nan 8.370 nan 0.000 0.481 60 I N -2.304 118.362 120.570 0.160 0.000 3.001 60 I HA -0.069 4.103 4.170 0.004 0.000 0.268 60 I C 1.719 177.900 176.117 0.106 0.000 1.267 60 I CA 0.753 62.188 61.300 0.224 0.000 1.472 60 I CB -0.190 37.800 38.000 -0.016 0.000 1.089 60 I HN -0.100 nan 8.210 nan 0.000 0.468 61 L N 0.912 122.077 121.223 -0.097 0.000 2.357 61 L HA 0.052 4.394 4.340 0.004 0.000 0.211 61 L C 2.838 179.539 176.870 -0.282 0.000 1.075 61 L CA 0.878 55.535 54.840 -0.305 0.000 0.830 61 L CB -0.484 41.214 42.059 -0.602 0.000 0.996 61 L HN 0.338 nan 8.230 nan 0.000 0.467 62 S N 0.502 116.194 115.700 -0.013 0.000 2.400 62 S HA -0.074 4.398 4.470 0.004 0.000 0.232 62 S C -0.729 173.976 174.600 0.175 0.000 1.025 62 S CA 0.816 59.230 58.200 0.358 0.000 0.993 62 S CB -1.711 61.859 63.200 0.618 0.000 0.808 62 S HN 0.246 nan 8.310 nan 0.000 0.478 63 P HA 0.107 nan 4.420 nan 0.000 0.242 63 P C 0.866 178.071 177.300 -0.159 0.000 1.197 63 P CA 0.623 63.630 63.100 -0.155 0.000 0.765 63 P CB -0.024 31.486 31.700 -0.318 0.000 0.936 64 Q N -1.660 118.001 119.800 -0.231 0.000 2.356 64 Q HA 0.189 4.532 4.340 0.004 0.000 0.205 64 Q C 0.548 176.397 176.000 -0.253 0.000 0.901 64 Q CA 0.269 55.955 55.803 -0.195 0.000 0.938 64 Q CB -0.177 28.361 28.738 -0.333 0.000 1.081 64 Q HN 0.333 nan 8.270 nan 0.000 0.517 70 N N 1.558 120.113 118.700 -0.240 0.000 2.550 70 N HA -0.007 4.735 4.740 0.004 0.000 0.186 70 N C 1.767 177.047 175.510 -0.384 0.000 1.110 70 N CA 0.858 53.558 53.050 -0.583 0.000 0.912 70 N CB 0.104 37.664 38.487 -1.546 0.000 0.968 70 N HN 0.626 nan 8.380 nan 0.000 0.448 71 A N 0.386 123.154 122.820 -0.086 0.000 2.121 71 A HA -0.088 4.234 4.320 0.004 0.000 0.218 71 A C 0.520 177.940 177.584 -0.274 0.000 1.154 71 A CA 0.691 52.635 52.037 -0.154 0.000 0.679 71 A CB -0.419 18.249 19.000 -0.552 0.000 0.795 71 A HN 0.241 nan 8.150 nan 0.000 0.458 72 Y N -0.213 119.978 120.300 -0.181 0.000 2.882 72 Y HA 0.408 4.960 4.550 0.005 0.000 0.361 72 Y C -0.059 175.786 175.900 -0.093 0.000 1.058 72 Y CA -0.586 57.448 58.100 -0.111 0.000 1.575 72 Y CB -0.133 38.292 38.460 -0.058 0.000 1.383 72 Y HN -0.042 nan 8.280 nan 0.000 0.515 73 V N 1.210 121.148 119.914 0.041 0.000 2.398 73 V HA 0.191 4.314 4.120 0.004 0.000 0.286 73 V C 0.130 176.281 176.094 0.095 0.000 1.026 73 V CA -1.613 60.700 62.300 0.022 0.000 0.868 73 V CB 1.794 33.600 31.823 -0.027 0.000 0.982 73 V HN 0.226 nan 8.190 nan 0.000 0.443 74 K N 3.973 124.395 120.400 0.037 0.000 2.363 74 K HA 0.171 4.493 4.320 0.004 0.000 0.289 74 K C -0.626 175.979 176.600 0.008 0.000 1.063 74 K CA -0.074 56.257 56.287 0.073 0.000 0.967 74 K CB -0.011 32.532 32.500 0.070 0.000 0.987 74 K HN 0.749 nan 8.250 nan 0.000 0.473 75 H N 3.827 122.923 119.070 0.042 0.000 2.463 75 H HA 0.306 4.865 4.556 0.005 0.000 0.332 75 H C -2.122 173.193 175.328 -0.022 0.000 1.127 75 H CA -1.640 54.402 56.048 -0.010 0.000 1.238 75 H CB 1.170 30.904 29.762 -0.047 0.000 1.478 75 H HN 0.571 nan 8.280 nan 0.000 0.499 76 P HA 0.007 nan 4.420 nan 0.000 0.267 76 P C 0.191 177.513 177.300 0.038 0.000 1.200 76 P CA 0.013 63.120 63.100 0.011 0.000 0.772 76 P CB 0.732 32.393 31.700 -0.066 0.000 0.855 77 A N 2.744 125.598 122.820 0.058 0.000 1.978 77 A HA -0.205 4.117 4.320 0.004 0.000 0.220 77 A C 1.437 179.044 177.584 0.038 0.000 1.170 77 A CA 2.090 54.158 52.037 0.052 0.000 0.636 77 A CB -1.062 17.967 19.000 0.049 0.000 0.810 77 A HN 0.684 nan 8.150 nan 0.000 0.448 78 D N -1.085 119.349 120.400 0.056 0.000 2.328 78 D HA 0.160 4.802 4.640 0.004 0.000 0.221 78 D C 0.208 176.522 176.300 0.024 0.000 1.072 78 D CA -0.102 53.934 54.000 0.061 0.000 0.850 78 D CB -0.367 40.495 40.800 0.104 0.000 0.922 78 D HN 0.435 nan 8.370 nan 0.000 0.516 79 I N 1.341 121.875 120.570 -0.060 0.000 2.339 79 I HA 0.264 4.437 4.170 0.004 0.000 0.290 79 I C -2.239 173.778 176.117 -0.168 0.000 0.994 79 I CA -2.410 58.785 61.300 -0.175 0.000 1.191 79 I CB 1.591 39.350 38.000 -0.403 0.000 1.343 79 I HN -0.344 nan 8.210 nan 0.000 0.458 80 P HA -0.049 nan 4.420 nan 0.000 0.262 80 P C -0.692 176.453 177.300 -0.258 0.000 1.182 80 P CA 0.029 63.042 63.100 -0.145 0.000 0.761 80 P CB 0.436 32.080 31.700 -0.093 0.000 0.795 81 D N 2.613 122.836 120.400 -0.295 0.000 2.485 81 D HA 0.018 4.661 4.640 0.004 0.000 0.221 81 D C 0.726 176.804 176.300 -0.370 0.000 1.112 81 D CA -0.572 53.100 54.000 -0.546 0.000 0.911 81 D CB -0.059 40.468 40.800 -0.454 0.000 1.019 81 D HN 0.279 nan 8.370 nan 0.000 0.516 82 Y N 3.883 123.822 120.300 -0.601 0.000 2.102 82 Y HA -0.306 4.248 4.550 0.007 0.000 0.280 82 Y C 1.237 176.695 175.900 -0.737 0.000 1.178 82 Y CA 1.838 59.524 58.100 -0.689 0.000 1.146 82 Y CB -0.294 37.593 38.460 -0.955 0.000 0.968 82 Y HN 0.337 nan 8.280 nan 0.000 0.504 83 F N 0.167 119.888 119.950 -0.382 0.000 2.046 83 F HA -0.209 4.320 4.527 0.003 0.000 0.297 83 F C 2.387 178.111 175.800 -0.126 0.000 1.123 83 F CA 1.941 59.632 58.000 -0.516 0.000 1.199 83 F CB -0.974 37.757 39.000 -0.450 0.000 0.972 83 F HN -0.121 nan 8.300 nan 0.000 0.474 84 K N 0.350 120.811 120.400 0.102 0.000 2.057 84 K HA -0.105 4.218 4.320 0.004 0.000 0.206 84 K C 2.078 178.786 176.600 0.179 0.000 1.050 84 K CA 1.214 57.625 56.287 0.207 0.000 0.935 84 K CB -0.613 31.921 32.500 0.056 0.000 0.715 84 K HN 0.265 nan 8.250 nan 0.000 0.439 85 L N 1.436 122.643 121.223 -0.027 0.000 2.187 85 L HA -0.203 4.140 4.340 0.004 0.000 0.213 85 L C 2.562 179.350 176.870 -0.137 0.000 1.100 85 L CA 1.280 56.071 54.840 -0.082 0.000 0.765 85 L CB -0.594 41.367 42.059 -0.162 0.000 0.904 85 L HN 0.291 nan 8.230 nan 0.000 0.437 86 S N -0.782 114.763 115.700 -0.260 0.000 2.453 86 S HA -0.040 4.433 4.470 0.004 0.000 0.231 86 S C 0.716 175.141 174.600 -0.292 0.000 1.005 86 S CA -0.090 57.891 58.200 -0.365 0.000 0.949 86 S CB -0.425 62.458 63.200 -0.529 0.000 0.774 86 S HN 0.135 nan 8.310 nan 0.000 0.510 87 F N 2.746 122.743 119.950 0.078 0.000 2.406 87 F HA 0.371 4.898 4.527 0.001 0.000 0.327 87 F C -0.828 175.012 175.800 0.067 0.000 1.153 87 F CA -2.050 56.026 58.000 0.127 0.000 1.218 87 F CB 0.413 39.543 39.000 0.216 0.000 1.215 87 F HN -0.031 nan 8.300 nan 0.000 0.570 88 P HA -0.057 nan 4.420 nan 0.000 0.227 88 P C 0.660 178.130 177.300 0.283 0.000 1.161 88 P CA 1.087 64.393 63.100 0.343 0.000 0.788 88 P CB 0.229 32.035 31.700 0.176 0.000 0.822 89 E N 0.359 120.619 120.200 0.099 0.000 2.051 89 E HA 0.127 4.480 4.350 0.004 0.000 0.192 89 E C 1.458 178.030 176.600 -0.046 0.000 0.991 89 E CA 1.497 57.914 56.400 0.028 0.000 0.799 89 E CB -0.795 28.894 29.700 -0.017 0.000 0.748 89 E HN 0.353 nan 8.360 nan 0.000 0.449 90 G N -0.611 108.010 108.800 -0.297 0.000 2.472 90 G HA2 -0.002 3.961 3.960 0.004 0.000 0.205 90 G HA3 -0.002 3.961 3.960 0.004 0.000 0.205 90 G C -0.739 174.023 174.900 -0.230 0.000 1.270 90 G CA -0.526 44.194 45.100 -0.634 0.000 0.974 90 G HN 0.416 nan 8.290 nan 0.000 0.542 91 F N -1.672 118.108 119.950 -0.285 0.000 2.686 91 F HA 0.907 5.436 4.527 0.003 0.000 0.311 91 F C -0.634 175.193 175.800 0.045 0.000 1.128 91 F CA -1.372 56.572 58.000 -0.094 0.000 0.946 91 F CB 1.484 40.464 39.000 -0.033 0.000 1.336 91 F HN 0.613 nan 8.300 nan 0.000 0.457 92 K N 1.679 122.211 120.400 0.220 0.000 2.328 92 K HA 0.512 4.835 4.320 0.004 0.000 0.246 92 K C -1.644 175.166 176.600 0.350 0.000 0.955 92 K CA -0.788 55.536 56.287 0.061 0.000 0.817 92 K CB 2.607 35.112 32.500 0.009 0.000 1.208 92 K HN 0.821 nan 8.250 nan 0.000 0.432 93 W N 0.669 122.012 121.300 0.072 0.000 3.031 93 W HA 0.553 5.216 4.660 0.004 0.000 0.337 93 W C -1.219 175.244 176.519 -0.093 0.000 1.187 93 W CA -0.700 56.654 57.345 0.015 0.000 1.166 93 W CB 0.984 30.466 29.460 0.037 0.000 1.437 93 W HN 0.484 nan 8.180 nan 0.000 0.551 94 E N 1.904 122.228 120.200 0.208 0.000 2.263 94 E HA 0.436 4.789 4.350 0.004 0.000 0.268 94 E C -1.216 175.443 176.600 0.097 0.000 0.884 94 E CA -0.940 55.515 56.400 0.093 0.000 0.766 94 E CB 3.536 33.238 29.700 0.003 0.000 1.196 94 E HN 0.392 nan 8.360 nan 0.000 0.416 95 R N 2.231 122.812 120.500 0.135 0.000 2.628 95 R HA 0.568 4.911 4.340 0.004 0.000 0.288 95 R C -1.711 174.600 176.300 0.019 0.000 0.980 95 R CA -0.574 55.563 56.100 0.062 0.000 0.891 95 R CB 1.636 32.033 30.300 0.162 0.000 1.188 95 R HN 0.305 nan 8.270 nan 0.000 0.450 96 V N 5.647 125.540 119.914 -0.036 0.000 2.487 96 V HA 0.449 4.571 4.120 0.004 0.000 0.298 96 V C -0.257 175.791 176.094 -0.078 0.000 1.028 96 V CA -0.670 61.608 62.300 -0.038 0.000 0.860 96 V CB 1.805 33.600 31.823 -0.047 0.000 0.991 96 V HN 0.783 nan 8.190 nan 0.000 0.427 97 M N 5.023 124.585 119.600 -0.064 0.000 2.114 97 M HA 0.520 5.002 4.480 0.004 0.000 0.332 97 M C -0.560 175.613 176.300 -0.212 0.000 1.014 97 M CA -0.422 54.764 55.300 -0.190 0.000 0.956 97 M CB 1.605 34.129 32.600 -0.128 0.000 1.551 97 M HN 0.437 nan 8.290 nan 0.000 0.427 98 K N 3.261 123.482 120.400 -0.299 0.000 2.293 98 K HA 0.540 4.863 4.320 0.004 0.000 0.267 98 K C -1.219 175.158 176.600 -0.371 0.000 1.010 98 K CA -0.287 55.870 56.287 -0.218 0.000 0.875 98 K CB 1.369 33.782 32.500 -0.145 0.000 1.106 98 K HN 0.384 nan 8.250 nan 0.000 0.450 99 F N 1.303 121.206 119.950 -0.077 0.000 2.378 99 F HA 0.071 4.600 4.527 0.004 0.000 0.325 99 F C 1.940 177.651 175.800 -0.149 0.000 1.097 99 F CA -0.451 57.468 58.000 -0.135 0.000 1.079 99 F CB 0.972 39.979 39.000 0.011 0.000 1.240 99 F HN 0.609 nan 8.300 nan 0.000 0.519 100 E N -0.300 119.857 120.200 -0.072 0.000 2.204 100 E HA -0.199 4.154 4.350 0.004 0.000 0.195 100 E C 0.503 177.156 176.600 0.089 0.000 0.990 100 E CA 1.500 57.891 56.400 -0.014 0.000 0.821 100 E CB -0.412 29.268 29.700 -0.034 0.000 0.750 100 E HN 0.647 nan 8.360 nan 0.000 0.477 101 D N -0.292 120.233 120.400 0.210 0.000 2.336 101 D HA 0.128 4.771 4.640 0.004 0.000 0.228 101 D C 1.196 177.556 176.300 0.100 0.000 1.120 101 D CA 0.305 54.422 54.000 0.195 0.000 0.839 101 D CB 0.445 41.422 40.800 0.296 0.000 0.932 101 D HN 0.357 nan 8.370 nan 0.000 0.509 102 G N -0.857 107.971 108.800 0.047 0.000 2.195 102 G HA2 -0.166 3.797 3.960 0.004 0.000 0.246 102 G HA3 -0.166 3.797 3.960 0.004 0.000 0.246 102 G C 0.667 175.473 174.900 -0.157 0.000 0.984 102 G CA -0.146 44.933 45.100 -0.035 0.000 0.633 102 G HN 0.781 nan 8.290 nan 0.000 0.525 103 G N -0.609 108.027 108.800 -0.273 0.000 2.441 103 G HA2 0.585 4.548 3.960 0.004 0.000 0.243 103 G HA3 0.585 4.548 3.960 0.004 0.000 0.243 103 G C -0.281 174.329 174.900 -0.483 0.000 1.281 103 G CA 0.492 44.996 45.100 -0.994 0.000 0.854 103 G HN 1.074 nan 8.290 nan 0.000 0.560 104 V N 1.873 121.502 119.914 -0.475 0.000 2.709 104 V HA 0.493 4.615 4.120 0.004 0.000 0.308 104 V C -0.389 175.734 176.094 0.048 0.000 1.062 104 V CA -0.669 61.581 62.300 -0.085 0.000 0.901 104 V CB 2.045 33.817 31.823 -0.086 0.000 1.003 104 V HN 0.571 nan 8.190 nan 0.000 0.425 105 V N 3.322 123.356 119.914 0.200 0.000 2.588 105 V HA 0.675 4.798 4.120 0.004 0.000 0.304 105 V C 0.020 176.177 176.094 0.105 0.000 1.042 105 V CA -0.428 62.000 62.300 0.213 0.000 0.877 105 V CB 2.391 34.435 31.823 0.367 0.000 0.996 105 V HN 1.034 nan 8.190 nan 0.000 0.425 106 T N 1.939 116.530 114.554 0.061 0.000 2.807 106 T HA 0.854 5.207 4.350 0.004 0.000 0.279 106 T C -0.887 173.819 174.700 0.011 0.000 0.993 106 T CA -0.682 61.433 62.100 0.025 0.000 0.970 106 T CB 1.651 70.518 68.868 -0.002 0.000 0.950 106 T HN 0.363 nan 8.240 nan 0.000 0.441 107 V N 2.973 122.895 119.914 0.014 0.000 2.760 107 V HA 0.811 4.934 4.120 0.004 0.000 0.309 107 V C 0.080 176.098 176.094 -0.126 0.000 1.077 107 V CA -0.872 61.406 62.300 -0.036 0.000 0.910 107 V CB 2.112 33.984 31.823 0.083 0.000 1.008 107 V HN 1.276 nan 8.190 nan 0.000 0.424 108 T N 0.923 115.315 114.554 -0.271 0.000 2.900 108 T HA 0.764 5.117 4.350 0.004 0.000 0.295 108 T C -1.063 173.272 174.700 -0.609 0.000 1.044 108 T CA -0.713 61.167 62.100 -0.367 0.000 0.995 108 T CB 2.471 71.209 68.868 -0.217 0.000 1.072 108 T HN 0.634 nan 8.240 nan 0.000 0.473 109 Q N 1.223 120.507 119.800 -0.860 0.000 2.345 109 Q HA 0.325 4.668 4.340 0.004 0.000 0.275 109 Q C -2.094 173.516 176.000 -0.650 0.000 1.063 109 Q CA -0.492 54.720 55.803 -0.986 0.000 0.819 109 Q CB 2.798 30.278 28.738 -2.097 0.000 1.356 109 Q HN 0.924 nan 8.270 nan 0.000 0.418 110 D N 1.288 121.443 120.400 -0.409 0.000 2.391 110 D HA 0.437 5.080 4.640 0.004 0.000 0.245 110 D C -1.301 174.886 176.300 -0.188 0.000 1.069 110 D CA -0.109 53.735 54.000 -0.260 0.000 0.831 110 D CB 1.624 42.345 40.800 -0.131 0.000 1.204 110 D HN 0.363 nan 8.370 nan 0.000 0.503 111 S N 1.332 116.870 115.700 -0.269 0.000 2.482 111 S HA 0.655 5.128 4.470 0.004 0.000 0.303 111 S C -0.479 174.197 174.600 0.127 0.000 1.091 111 S CA -0.667 57.512 58.200 -0.036 0.000 1.057 111 S CB 1.590 64.505 63.200 -0.475 0.000 1.031 111 S HN 0.586 nan 8.310 nan 0.000 0.485 112 S N 1.864 117.797 115.700 0.387 0.000 2.638 112 S HA 0.792 5.265 4.470 0.004 0.000 0.274 112 S C -1.647 173.283 174.600 0.549 0.000 1.157 112 S CA -0.880 57.569 58.200 0.414 0.000 0.826 112 S CB 1.304 64.621 63.200 0.194 0.000 1.139 112 S HN 0.511 nan 8.310 nan 0.000 0.474 113 L N 1.284 122.767 121.223 0.433 0.000 2.377 113 L HA 0.590 4.933 4.340 0.004 0.000 0.270 113 L C -1.164 175.759 176.870 0.088 0.000 0.991 113 L CA -0.018 54.942 54.840 0.200 0.000 0.851 113 L CB 1.081 43.251 42.059 0.184 0.000 1.218 113 L HN 0.854 nan 8.230 nan 0.000 0.420 114 Q N 4.048 123.864 119.800 0.026 0.000 2.325 114 Q HA 0.415 4.758 4.340 0.004 0.000 0.270 114 Q C -0.763 175.221 176.000 -0.028 0.000 1.020 114 Q CA -0.643 55.167 55.803 0.012 0.000 0.785 114 Q CB 1.768 30.524 28.738 0.031 0.000 1.259 114 Q HN 0.608 nan 8.270 nan 0.000 0.452 115 D N 2.019 122.403 120.400 -0.027 0.000 2.772 115 D HA -0.203 4.440 4.640 0.004 0.000 0.233 115 D C 0.598 176.861 176.300 -0.062 0.000 1.143 115 D CA 1.544 55.524 54.000 -0.033 0.000 0.700 115 D CB -0.746 40.043 40.800 -0.019 0.000 1.076 115 D HN 1.137 nan 8.370 nan 0.000 0.430 116 G N -0.098 108.641 108.800 -0.102 0.000 2.176 116 G HA2 -0.301 3.661 3.960 0.004 0.000 0.253 116 G HA3 -0.301 3.661 3.960 0.004 0.000 0.253 116 G C 0.054 174.813 174.900 -0.235 0.000 0.979 116 G CA 0.624 45.635 45.100 -0.148 0.000 0.641 116 G HN 0.489 nan 8.290 nan 0.000 0.530 117 E N -1.079 118.979 120.200 -0.237 0.000 2.340 117 E HA 0.589 4.941 4.350 0.004 0.000 0.273 117 E C -0.658 175.779 176.600 -0.271 0.000 0.891 117 E CA -1.016 55.229 56.400 -0.259 0.000 0.757 117 E CB 1.443 31.081 29.700 -0.103 0.000 1.231 117 E HN 0.107 nan 8.360 nan 0.000 0.439 118 F N 1.910 121.795 119.950 -0.108 0.000 2.429 118 F HA 0.255 4.786 4.527 0.006 0.000 0.348 118 F C 0.460 176.114 175.800 -0.243 0.000 1.109 118 F CA -0.371 57.518 58.000 -0.184 0.000 1.232 118 F CB 0.617 39.438 39.000 -0.298 0.000 1.157 118 F HN 0.125 nan 8.300 nan 0.000 0.564 119 I N 3.866 124.459 120.570 0.039 0.000 2.447 119 I HA 0.229 4.402 4.170 0.004 0.000 0.287 119 I C -1.033 175.168 176.117 0.140 0.000 1.023 119 I CA -0.988 60.333 61.300 0.036 0.000 1.083 119 I CB 1.246 39.302 38.000 0.094 0.000 1.245 119 I HN 0.391 nan 8.210 nan 0.000 0.434 120 Y N 4.992 125.399 120.300 0.179 0.000 2.352 120 Y HA 0.489 5.042 4.550 0.005 0.000 0.339 120 Y C 0.288 176.238 175.900 0.083 0.000 0.992 120 Y CA -1.370 56.778 58.100 0.080 0.000 1.100 120 Y CB 1.549 40.059 38.460 0.084 0.000 1.192 120 Y HN 0.299 nan 8.280 nan 0.000 0.458 121 K N 3.108 123.598 120.400 0.151 0.000 2.376 121 K HA 0.722 5.044 4.320 0.004 0.000 0.257 121 K C -1.427 175.132 176.600 -0.070 0.000 0.939 121 K CA -0.828 55.510 56.287 0.084 0.000 0.809 121 K CB 2.558 35.096 32.500 0.063 0.000 1.121 121 K HN 0.342 nan 8.250 nan 0.000 0.425 122 V N 2.982 122.845 119.914 -0.085 0.000 2.588 122 V HA 0.376 4.499 4.120 0.004 0.000 0.304 122 V C -0.578 175.396 176.094 -0.199 0.000 1.042 122 V CA -0.990 61.183 62.300 -0.212 0.000 0.877 122 V CB 1.918 33.639 31.823 -0.170 0.000 0.996 122 V HN 0.649 nan 8.190 nan 0.000 0.425 123 K N 4.564 124.831 120.400 -0.222 0.000 2.292 123 K HA 0.743 5.065 4.320 0.004 0.000 0.257 123 K C -1.314 175.186 176.600 -0.167 0.000 0.940 123 K CA -0.628 55.549 56.287 -0.184 0.000 0.811 123 K CB 2.844 35.254 32.500 -0.149 0.000 1.120 123 K HN 0.563 nan 8.250 nan 0.000 0.428 124 L N 2.398 123.530 121.223 -0.151 0.000 2.408 124 L HA 0.561 4.904 4.340 0.004 0.000 0.268 124 L C -1.331 175.501 176.870 -0.062 0.000 0.986 124 L CA -0.701 54.087 54.840 -0.087 0.000 0.820 124 L CB 1.917 43.948 42.059 -0.047 0.000 1.303 124 L HN 0.643 nan 8.230 nan 0.000 0.411 125 R N 3.222 123.713 120.500 -0.014 0.000 2.514 125 R HA 0.675 5.018 4.340 0.004 0.000 0.296 125 R C -1.172 175.161 176.300 0.054 0.000 1.012 125 R CA -0.484 55.621 56.100 0.008 0.000 0.897 125 R CB 1.936 32.229 30.300 -0.011 0.000 1.184 125 R HN 0.814 nan 8.270 nan 0.000 0.440 126 G N 1.870 110.721 108.800 0.084 0.000 2.461 126 G HA2 0.558 4.521 3.960 0.004 0.000 0.323 126 G HA3 0.558 4.521 3.960 0.004 0.000 0.323 126 G C -0.757 174.222 174.900 0.131 0.000 1.229 126 G CA -0.396 44.810 45.100 0.176 0.000 0.941 126 G HN 0.615 nan 8.290 nan 0.000 0.477 127 T N -1.228 113.349 114.554 0.038 0.000 2.841 127 T HA 0.496 4.849 4.350 0.004 0.000 0.296 127 T C 0.295 174.880 174.700 -0.192 0.000 1.166 127 T CA -0.729 61.361 62.100 -0.017 0.000 1.007 127 T CB 1.471 70.322 68.868 -0.028 0.000 1.253 127 T HN 0.639 nan 8.240 nan 0.000 0.511 128 N N -1.173 117.466 118.700 -0.103 0.000 2.741 128 N HA -0.151 4.592 4.740 0.004 0.000 0.251 128 N C -1.009 174.377 175.510 -0.205 0.000 1.112 128 N CA 0.463 53.431 53.050 -0.137 0.000 0.750 128 N CB -1.767 36.626 38.487 -0.156 0.000 1.119 128 N HN 0.593 nan 8.380 nan 0.000 0.561 129 F N 1.003 120.945 119.950 -0.014 0.000 2.504 129 F HA 0.240 4.770 4.527 0.004 0.000 0.369 129 F C -1.460 174.328 175.800 -0.020 0.000 1.082 129 F CA -1.755 56.228 58.000 -0.028 0.000 1.216 129 F CB 0.394 39.338 39.000 -0.094 0.000 1.108 129 F HN -0.157 nan 8.300 nan 0.000 0.554 130 P HA 0.011 nan 4.420 nan 0.000 0.265 130 P C 0.314 177.658 177.300 0.073 0.000 1.193 130 P CA 0.297 63.450 63.100 0.087 0.000 0.765 130 P CB 0.803 32.544 31.700 0.068 0.000 0.823 131 S N 1.378 117.107 115.700 0.048 0.000 2.419 131 S HA -0.149 4.324 4.470 0.004 0.000 0.233 131 S C 1.050 175.652 174.600 0.003 0.000 1.016 131 S CA 1.646 59.864 58.200 0.030 0.000 0.974 131 S CB -0.568 62.648 63.200 0.026 0.000 0.786 131 S HN 0.676 nan 8.310 nan 0.000 0.492 132 D N 0.519 120.918 120.400 -0.001 0.000 2.388 132 D HA 0.222 4.865 4.640 0.004 0.000 0.221 132 D C 0.749 177.023 176.300 -0.042 0.000 1.133 132 D CA -0.164 53.822 54.000 -0.022 0.000 0.831 132 D CB -0.544 40.248 40.800 -0.014 0.000 0.962 132 D HN 0.236 nan 8.370 nan 0.000 0.502 133 G N 1.113 109.889 108.800 -0.040 0.000 2.621 133 G HA2 0.318 4.281 3.960 0.004 0.000 0.271 133 G HA3 0.318 4.281 3.960 0.004 0.000 0.271 133 G C -1.614 173.170 174.900 -0.193 0.000 1.236 133 G CA -1.131 43.919 45.100 -0.082 0.000 0.958 133 G HN -0.113 nan 8.290 nan 0.000 0.512 134 P HA -0.054 nan 4.420 nan 0.000 0.218 134 P C 1.980 179.014 177.300 -0.444 0.000 1.149 134 P CA 0.322 63.145 63.100 -0.460 0.000 0.817 134 P CB 0.132 31.353 31.700 -0.799 0.000 0.785 135 V N -0.709 118.915 119.914 -0.483 0.000 2.283 135 V HA -0.191 3.932 4.120 0.004 0.000 0.243 135 V C 2.304 178.198 176.094 -0.333 0.000 1.039 135 V CA 1.682 63.687 62.300 -0.492 0.000 1.016 135 V CB -1.036 30.273 31.823 -0.856 0.000 0.650 135 V HN 0.054 nan 8.190 nan 0.000 0.449 136 M N -0.566 118.885 119.600 -0.248 0.000 2.394 136 M HA -0.038 4.444 4.480 0.004 0.000 0.264 136 M C 1.762 177.989 176.300 -0.122 0.000 1.073 136 M CA 1.199 56.423 55.300 -0.128 0.000 1.111 136 M CB -0.950 31.615 32.600 -0.059 0.000 1.401 136 M HN 0.332 nan 8.290 nan 0.000 0.448 137 Q N 0.540 120.250 119.800 -0.151 0.000 2.280 137 Q HA 0.125 4.468 4.340 0.004 0.000 0.201 137 Q C -0.097 175.807 176.000 -0.160 0.000 0.890 137 Q CA 0.003 55.725 55.803 -0.135 0.000 0.947 137 Q CB 0.174 28.841 28.738 -0.118 0.000 1.081 137 Q HN 0.463 nan 8.270 nan 0.000 0.502 138 K N 0.453 120.732 120.400 -0.202 0.000 3.257 138 K HA -0.232 4.091 4.320 0.004 0.000 0.270 138 K C 0.646 177.126 176.600 -0.200 0.000 0.984 138 K CA 0.576 56.726 56.287 -0.228 0.000 0.739 138 K CB -0.931 31.426 32.500 -0.238 0.000 1.351 138 K HN 0.084 nan 8.250 nan 0.000 0.463 139 K N 0.840 121.111 120.400 -0.214 0.000 2.367 139 K HA -0.010 4.313 4.320 0.004 0.000 0.194 139 K C 0.470 176.953 176.600 -0.195 0.000 1.027 139 K CA 0.771 56.946 56.287 -0.187 0.000 1.075 139 K CB 0.470 32.850 32.500 -0.200 0.000 0.845 139 K HN 0.461 nan 8.250 nan 0.000 0.529 140 T N -0.615 113.802 114.554 -0.227 0.000 2.922 140 T HA 0.365 4.718 4.350 0.004 0.000 0.285 140 T C 0.300 174.896 174.700 -0.173 0.000 1.005 140 T CA -0.888 61.081 62.100 -0.218 0.000 1.061 140 T CB 1.237 69.944 68.868 -0.268 0.000 1.007 140 T HN 0.150 nan 8.240 nan 0.000 0.502 141 M N 0.571 120.082 119.600 -0.149 0.000 3.124 141 M HA 0.615 5.098 4.480 0.004 0.000 0.298 141 M C 0.260 176.521 176.300 -0.065 0.000 1.403 141 M CA -0.679 54.570 55.300 -0.085 0.000 0.651 141 M CB 0.197 32.769 32.600 -0.047 0.000 1.412 141 M HN 1.233 nan 8.290 nan 0.000 0.477 142 G N 0.298 109.024 108.800 -0.124 0.000 2.699 142 G HA2 -0.146 3.817 3.960 0.004 0.000 0.686 142 G HA3 -0.146 3.817 3.960 0.004 0.000 0.686 142 G C -1.524 173.293 174.900 -0.138 0.000 1.301 142 G CA -1.093 43.965 45.100 -0.070 0.000 0.816 142 G HN 0.656 nan 8.290 nan 0.000 0.595 143 W N 1.146 122.536 121.300 0.151 0.000 2.315 143 W HA 0.561 5.224 4.660 0.005 0.000 0.316 143 W C 0.946 177.545 176.519 0.134 0.000 1.211 143 W CA -0.569 56.864 57.345 0.146 0.000 1.201 143 W CB 0.781 30.317 29.460 0.126 0.000 1.184 143 W HN 0.513 nan 8.180 nan 0.000 0.544 144 E N 1.599 122.029 120.200 0.383 0.000 2.408 144 E HA 0.219 4.572 4.350 0.004 0.000 0.259 144 E C 0.260 177.003 176.600 0.238 0.000 1.110 144 E CA -0.115 56.447 56.400 0.270 0.000 0.929 144 E CB 0.456 30.288 29.700 0.219 0.000 0.971 144 E HN 0.523 nan 8.360 nan 0.000 0.438 145 A N 2.049 124.965 122.820 0.161 0.000 2.587 145 A HA 0.184 4.507 4.320 0.004 0.000 0.235 145 A C 0.064 177.695 177.584 0.078 0.000 1.044 145 A CA 0.293 52.395 52.037 0.108 0.000 0.754 145 A CB -0.476 18.573 19.000 0.082 0.000 0.968 145 A HN 0.433 nan 8.150 nan 0.000 0.509 146 L N 0.067 121.310 121.223 0.034 0.000 2.327 146 L HA 0.911 5.254 4.340 0.004 0.000 0.258 146 L C -0.082 176.766 176.870 -0.037 0.000 1.024 146 L CA -0.562 54.276 54.840 -0.005 0.000 0.825 146 L CB 2.098 44.134 42.059 -0.039 0.000 1.386 146 L HN 0.430 nan 8.230 nan 0.000 0.417 147 S N 0.001 115.672 115.700 -0.049 0.000 2.707 147 S HA 0.384 4.857 4.470 0.004 0.000 0.312 147 S C -0.898 173.651 174.600 -0.085 0.000 1.116 147 S CA -0.466 57.697 58.200 -0.062 0.000 1.078 147 S CB 0.548 63.722 63.200 -0.042 0.000 0.997 147 S HN 0.821 nan 8.310 nan 0.000 0.477 148 E N 3.607 123.738 120.200 -0.116 0.000 2.130 148 E HA 0.214 4.566 4.350 0.004 0.000 0.284 148 E C 0.019 176.535 176.600 -0.141 0.000 1.018 148 E CA -0.562 55.761 56.400 -0.128 0.000 0.817 148 E CB 0.619 30.227 29.700 -0.154 0.000 1.078 148 E HN 0.581 nan 8.360 nan 0.000 0.396 149 R N 5.619 126.064 120.500 -0.090 0.000 2.316 149 R HA 0.144 4.487 4.340 0.004 0.000 0.314 149 R C -0.504 175.765 176.300 -0.052 0.000 1.069 149 R CA -0.272 55.782 56.100 -0.076 0.000 0.959 149 R CB 0.481 30.768 30.300 -0.022 0.000 0.987 149 R HN 0.511 nan 8.270 nan 0.000 0.446 150 M N 6.252 125.723 119.600 -0.215 0.000 2.238 150 M HA 0.261 4.744 4.480 0.004 0.000 0.350 150 M C -1.107 175.181 176.300 -0.019 0.000 1.138 150 M CA -0.677 54.482 55.300 -0.234 0.000 1.040 150 M CB 1.221 33.428 32.600 -0.654 0.000 1.639 150 M HN 0.587 nan 8.290 nan 0.000 0.451 151 Y N 1.576 121.808 120.300 -0.114 0.000 2.513 151 Y HA 0.800 5.353 4.550 0.005 0.000 0.340 151 Y C -3.092 172.762 175.900 -0.076 0.000 1.055 151 Y CA -2.723 55.336 58.100 -0.069 0.000 1.020 151 Y CB 0.853 39.279 38.460 -0.056 0.000 1.301 151 Y HN 0.434 nan 8.280 nan 0.000 0.453 152 P HA 0.258 nan 4.420 nan 0.000 0.279 152 P C -1.165 176.116 177.300 -0.031 0.000 1.239 152 P CA 0.024 63.066 63.100 -0.097 0.000 0.789 152 P CB 2.115 33.782 31.700 -0.054 0.000 0.933 153 E N 1.686 121.824 120.200 -0.104 0.000 2.347 153 E HA 0.130 4.483 4.350 0.004 0.000 0.285 153 E C -0.964 175.606 176.600 -0.051 0.000 0.925 153 E CA -0.455 55.924 56.400 -0.035 0.000 0.779 153 E CB 0.779 30.478 29.700 -0.002 0.000 1.233 153 E HN 0.304 nan 8.360 nan 0.000 0.414 154 D N 3.223 123.612 120.400 -0.019 0.000 2.701 154 D HA -0.212 4.431 4.640 0.004 0.000 0.235 154 D C 0.708 176.995 176.300 -0.022 0.000 1.155 154 D CA 1.865 55.856 54.000 -0.016 0.000 0.649 154 D CB -1.289 39.502 40.800 -0.014 0.000 1.050 154 D HN 1.004 nan 8.370 nan 0.000 0.425 155 G N -1.660 107.124 108.800 -0.027 0.000 2.155 155 G HA2 -0.063 3.900 3.960 0.004 0.000 0.257 155 G HA3 -0.063 3.900 3.960 0.004 0.000 0.257 155 G C 0.376 175.263 174.900 -0.022 0.000 0.983 155 G CA 0.871 45.961 45.100 -0.016 0.000 0.676 155 G HN 1.246 nan 8.290 nan 0.000 0.528 156 A N -1.265 121.507 122.820 -0.079 0.000 2.485 156 A HA 0.901 5.224 4.320 0.004 0.000 0.292 156 A C -0.773 176.642 177.584 -0.281 0.000 1.147 156 A CA -0.615 51.352 52.037 -0.116 0.000 0.750 156 A CB 1.753 20.726 19.000 -0.044 0.000 1.331 156 A HN 1.312 nan 8.150 nan 0.000 0.419 157 L N 0.602 121.595 121.223 -0.383 0.000 2.282 157 L HA 0.555 4.897 4.340 0.004 0.000 0.288 157 L C -0.274 176.484 176.870 -0.187 0.000 1.033 157 L CA 0.034 54.629 54.840 -0.409 0.000 0.807 157 L CB 0.939 42.592 42.059 -0.677 0.000 1.209 157 L HN 0.670 nan 8.230 nan 0.000 0.423 158 K N 3.142 123.294 120.400 -0.414 0.000 2.164 158 K HA 0.793 5.115 4.320 0.004 0.000 0.258 158 K C -0.334 176.067 176.600 -0.333 0.000 0.951 158 K CA -0.685 55.311 56.287 -0.485 0.000 0.844 158 K CB 1.765 33.740 32.500 -0.876 0.000 1.099 158 K HN 0.808 nan 8.250 nan 0.000 0.435 159 G N 1.424 110.158 108.800 -0.110 0.000 2.482 159 G HA2 0.520 4.483 3.960 0.004 0.000 0.317 159 G HA3 0.520 4.483 3.960 0.004 0.000 0.317 159 G C -1.408 173.478 174.900 -0.024 0.000 1.241 159 G CA -0.534 44.573 45.100 0.012 0.000 0.967 159 G HN 0.688 nan 8.290 nan 0.000 0.482 160 E N -0.642 119.566 120.200 0.013 0.000 2.343 160 E HA 0.672 5.025 4.350 0.004 0.000 0.278 160 E C -1.899 174.670 176.600 -0.052 0.000 0.910 160 E CA -1.050 55.342 56.400 -0.012 0.000 0.757 160 E CB 2.736 32.470 29.700 0.057 0.000 1.218 160 E HN 0.747 nan 8.360 nan 0.000 0.435 161 V N 1.592 121.454 119.914 -0.088 0.000 3.147 161 V HA 0.477 4.599 4.120 0.004 0.000 0.299 161 V C -1.828 174.205 176.094 -0.103 0.000 1.302 161 V CA -0.696 61.546 62.300 -0.097 0.000 1.015 161 V CB 2.340 34.087 31.823 -0.127 0.000 1.086 161 V HN 0.781 nan 8.190 nan 0.000 0.437 162 K N 5.630 125.984 120.400 -0.077 0.000 2.562 162 K HA 0.447 4.770 4.320 0.004 0.000 0.206 162 K C -2.691 173.899 176.600 -0.017 0.000 1.033 162 K CA -1.426 54.823 56.287 -0.064 0.000 1.029 162 K CB 1.431 33.897 32.500 -0.057 0.000 1.393 162 K HN 0.572 nan 8.250 nan 0.000 0.539 163 P HA 0.294 nan 4.420 nan 0.000 0.278 163 P C -0.738 176.762 177.300 0.333 0.000 1.258 163 P CA -0.661 62.528 63.100 0.148 0.000 0.811 163 P CB 1.268 32.975 31.700 0.011 0.000 1.063 164 R N 0.313 121.058 120.500 0.409 0.000 2.561 164 R HA 0.524 4.867 4.340 0.004 0.000 0.297 164 R C -0.909 175.582 176.300 0.318 0.000 0.969 164 R CA -1.008 55.273 56.100 0.302 0.000 0.879 164 R CB 2.197 32.581 30.300 0.140 0.000 1.178 164 R HN 0.261 nan 8.270 nan 0.000 0.445 165 V N 2.745 122.715 119.914 0.094 0.000 2.472 165 V HA 0.307 4.429 4.120 0.004 0.000 0.290 165 V C 0.306 176.411 176.094 0.019 0.000 1.037 165 V CA -0.993 61.203 62.300 -0.173 0.000 0.908 165 V CB 1.489 33.074 31.823 -0.397 0.000 0.985 165 V HN 0.598 nan 8.190 nan 0.000 0.454 166 K N 3.894 124.245 120.400 -0.081 0.000 2.326 166 K HA 0.522 4.844 4.320 0.004 0.000 0.275 166 K C -0.787 175.686 176.600 -0.211 0.000 1.018 166 K CA -0.217 55.916 56.287 -0.256 0.000 0.962 166 K CB 0.708 33.101 32.500 -0.180 0.000 0.953 166 K HN 0.473 nan 8.250 nan 0.000 0.475 167 L N 2.766 123.846 121.223 -0.238 0.000 2.344 167 L HA 0.244 4.587 4.340 0.004 0.000 0.272 167 L C 1.203 177.991 176.870 -0.137 0.000 1.035 167 L CA -0.562 54.182 54.840 -0.161 0.000 0.807 167 L CB 1.256 43.242 42.059 -0.120 0.000 1.237 167 L HN 0.577 nan 8.230 nan 0.000 0.442 168 K N 0.569 120.902 120.400 -0.113 0.000 2.283 168 K HA -0.136 4.186 4.320 0.004 0.000 0.202 168 K C 0.692 177.253 176.600 -0.066 0.000 1.048 168 K CA 1.256 57.493 56.287 -0.082 0.000 0.948 168 K CB -0.031 32.424 32.500 -0.075 0.000 0.742 168 K HN 0.662 nan 8.250 nan 0.000 0.458 169 D N -1.355 119.004 120.400 -0.068 0.000 2.342 169 D HA 0.074 4.716 4.640 0.004 0.000 0.221 169 D C 1.041 177.314 176.300 -0.045 0.000 1.101 169 D CA 0.548 54.519 54.000 -0.049 0.000 0.837 169 D CB 0.615 41.389 40.800 -0.043 0.000 0.938 169 D HN 0.211 nan 8.370 nan 0.000 0.508 170 G N -0.778 107.982 108.800 -0.066 0.000 2.284 170 G HA2 -0.179 3.784 3.960 0.004 0.000 0.216 170 G HA3 -0.179 3.784 3.960 0.004 0.000 0.216 170 G C 0.828 175.681 174.900 -0.078 0.000 1.009 170 G CA 0.029 45.092 45.100 -0.062 0.000 0.625 170 G HN 0.761 nan 8.290 nan 0.000 0.501 171 G N -0.458 108.307 108.800 -0.059 0.000 2.529 171 G HA2 0.498 4.461 3.960 0.004 0.000 0.277 171 G HA3 0.498 4.461 3.960 0.004 0.000 0.277 171 G C -0.252 174.586 174.900 -0.103 0.000 1.383 171 G CA 0.448 45.539 45.100 -0.015 0.000 1.050 171 G HN 0.709 nan 8.290 nan 0.000 0.526 172 H N -3.128 115.983 119.070 0.067 0.000 2.928 172 H HA 0.494 5.052 4.556 0.004 0.000 0.371 172 H C -1.689 173.741 175.328 0.171 0.000 1.186 172 H CA -0.407 55.695 56.048 0.092 0.000 1.134 172 H CB 2.257 32.065 29.762 0.076 0.000 1.824 172 H HN 0.485 nan 8.280 nan 0.000 0.554 173 Y N 1.372 121.759 120.300 0.145 0.000 2.361 173 Y HA 0.343 4.896 4.550 0.004 0.000 0.337 173 Y C -1.374 174.633 175.900 0.179 0.000 0.965 173 Y CA -0.926 57.249 58.100 0.125 0.000 1.091 173 Y CB 1.134 39.632 38.460 0.063 0.000 1.182 173 Y HN 0.605 nan 8.280 nan 0.000 0.450 174 D N 4.125 124.443 120.400 -0.137 0.000 2.181 174 D HA 0.721 5.364 4.640 0.004 0.000 0.248 174 D C -0.940 175.222 176.300 -0.229 0.000 1.020 174 D CA -0.040 53.902 54.000 -0.097 0.000 0.891 174 D CB 1.981 42.749 40.800 -0.053 0.000 1.187 174 D HN 0.722 nan 8.370 nan 0.000 0.443 175 A N 1.324 124.054 122.820 -0.150 0.000 2.527 175 A HA 0.623 4.945 4.320 0.004 0.000 0.293 175 A C -1.002 176.435 177.584 -0.246 0.000 1.117 175 A CA -0.724 51.101 52.037 -0.352 0.000 0.723 175 A CB 1.578 20.219 19.000 -0.598 0.000 1.313 175 A HN 0.470 nan 8.150 nan 0.000 0.411 176 E N 0.254 120.279 120.200 -0.292 0.000 2.176 176 E HA 0.542 4.894 4.350 0.004 0.000 0.267 176 E C -1.484 174.979 176.600 -0.229 0.000 0.893 176 E CA -0.694 55.587 56.400 -0.198 0.000 0.761 176 E CB 2.314 31.924 29.700 -0.149 0.000 1.133 176 E HN 0.323 nan 8.360 nan 0.000 0.409 177 V N 3.496 123.294 119.914 -0.194 0.000 2.487 177 V HA 0.356 4.479 4.120 0.004 0.000 0.298 177 V C -0.415 175.587 176.094 -0.153 0.000 1.028 177 V CA -0.824 61.357 62.300 -0.197 0.000 0.860 177 V CB 1.564 33.244 31.823 -0.240 0.000 0.991 177 V HN 0.569 nan 8.190 nan 0.000 0.427 178 K N 2.748 123.064 120.400 -0.139 0.000 2.376 178 K HA 0.774 5.097 4.320 0.004 0.000 0.257 178 K C -0.903 175.596 176.600 -0.167 0.000 0.939 178 K CA -0.551 55.663 56.287 -0.122 0.000 0.809 178 K CB 2.343 34.793 32.500 -0.084 0.000 1.121 178 K HN 0.706 nan 8.250 nan 0.000 0.425 179 T N 1.089 115.498 114.554 -0.241 0.000 2.893 179 T HA 0.337 4.690 4.350 0.004 0.000 0.293 179 T C -0.723 173.696 174.700 -0.470 0.000 1.027 179 T CA -0.644 61.212 62.100 -0.405 0.000 0.988 179 T CB 1.840 70.265 68.868 -0.738 0.000 1.043 179 T HN 0.339 nan 8.240 nan 0.000 0.461 180 T N 3.048 117.370 114.554 -0.387 0.000 2.786 180 T HA 0.521 4.873 4.350 0.004 0.000 0.283 180 T C -1.124 173.454 174.700 -0.202 0.000 0.992 180 T CA -0.450 61.493 62.100 -0.260 0.000 0.954 180 T CB 0.206 69.004 68.868 -0.116 0.000 0.934 180 T HN 0.418 nan 8.240 nan 0.000 0.440 181 Y N 2.076 122.444 120.300 0.113 0.000 2.341 181 Y HA 0.553 5.106 4.550 0.004 0.000 0.337 181 Y C 0.687 176.744 175.900 0.260 0.000 1.014 181 Y CA -0.972 57.309 58.100 0.302 0.000 1.111 181 Y CB 1.430 40.079 38.460 0.314 0.000 1.194 181 Y HN 0.287 nan 8.280 nan 0.000 0.462 182 K N 2.414 123.119 120.400 0.508 0.000 2.613 182 K HA 0.647 4.970 4.320 0.004 0.000 0.248 182 K C -0.855 175.927 176.600 0.304 0.000 0.959 182 K CA -0.783 55.722 56.287 0.363 0.000 0.855 182 K CB 2.035 34.655 32.500 0.199 0.000 1.143 182 K HN 0.782 nan 8.250 nan 0.000 0.437 183 A N 2.482 125.391 122.820 0.149 0.000 2.483 183 A HA 0.058 4.381 4.320 0.004 0.000 0.238 183 A C 0.754 178.330 177.584 -0.013 0.000 1.070 183 A CA 0.168 52.141 52.037 -0.106 0.000 0.770 183 A CB 0.278 18.979 19.000 -0.497 0.000 1.008 183 A HN 0.826 nan 8.150 nan 0.000 0.497 184 K N 0.364 120.743 120.400 -0.036 0.000 2.288 184 K HA -0.056 4.266 4.320 0.004 0.000 0.201 184 K C 0.726 177.309 176.600 -0.030 0.000 1.048 184 K CA 1.336 57.610 56.287 -0.022 0.000 0.956 184 K CB -0.031 32.451 32.500 -0.031 0.000 0.746 184 K HN 0.777 nan 8.250 nan 0.000 0.461 185 K N 0.920 121.286 120.400 -0.057 0.000 2.400 185 K HA 0.358 4.681 4.320 0.004 0.000 0.246 185 K C -2.985 173.585 176.600 -0.050 0.000 0.995 185 K CA -2.106 54.154 56.287 -0.044 0.000 0.840 185 K CB 1.487 33.959 32.500 -0.046 0.000 1.293 185 K HN -0.314 nan 8.250 nan 0.000 0.445 186 P HA 0.008 nan 4.420 nan 0.000 0.271 186 P C -0.359 176.919 177.300 -0.037 0.000 1.226 186 P CA -0.311 62.782 63.100 -0.012 0.000 0.765 186 P CB 0.906 32.605 31.700 -0.001 0.000 0.835 187 V N 0.738 120.631 119.914 -0.035 0.000 3.040 187 V HA 0.514 4.637 4.120 0.004 0.000 0.312 187 V C -0.354 175.764 176.094 0.040 0.000 1.115 187 V CA -1.382 60.881 62.300 -0.061 0.000 0.998 187 V CB 1.904 33.592 31.823 -0.226 0.000 1.042 187 V HN 0.353 nan 8.190 nan 0.000 0.433 188 Q N 1.788 121.599 119.800 0.018 0.000 2.274 188 Q HA 0.376 4.719 4.340 0.004 0.000 0.280 188 Q C -0.850 175.206 176.000 0.092 0.000 1.047 188 Q CA 0.523 56.347 55.803 0.036 0.000 0.907 188 Q CB 0.360 29.099 28.738 0.002 0.000 1.171 188 Q HN 0.792 nan 8.270 nan 0.000 0.381 189 L N 7.792 129.044 121.223 0.049 0.000 2.349 189 L HA 0.468 4.811 4.340 0.004 0.000 0.275 189 L C -1.741 175.101 176.870 -0.047 0.000 1.115 189 L CA -1.904 52.909 54.840 -0.044 0.000 0.820 189 L CB 0.889 42.881 42.059 -0.111 0.000 1.135 189 L HN 0.739 nan 8.230 nan 0.000 0.445 190 P HA 0.173 nan 4.420 nan 0.000 0.276 190 P C -0.203 177.108 177.300 0.018 0.000 1.261 190 P CA -0.418 62.658 63.100 -0.040 0.000 0.800 190 P CB 0.683 32.344 31.700 -0.065 0.000 1.066 191 G N -0.493 108.336 108.800 0.048 0.000 2.634 191 G HA2 0.426 4.388 3.960 0.004 0.000 0.255 191 G HA3 0.426 4.388 3.960 0.004 0.000 0.255 191 G C -0.189 174.825 174.900 0.190 0.000 1.205 191 G CA -0.267 44.889 45.100 0.094 0.000 0.884 191 G HN 0.663 nan 8.290 nan 0.000 0.549 192 A N -0.130 122.798 122.820 0.181 0.000 2.531 192 A HA 0.568 4.891 4.320 0.004 0.000 0.236 192 A C -0.271 177.487 177.584 0.290 0.000 1.062 192 A CA 0.534 52.696 52.037 0.209 0.000 0.760 192 A CB -0.352 18.729 19.000 0.134 0.000 0.995 192 A HN 1.542 nan 8.150 nan 0.000 0.501 193 Y N -0.291 120.029 120.300 0.032 0.000 2.764 193 Y HA 0.657 5.209 4.550 0.004 0.000 0.331 193 Y C -0.877 175.021 175.900 -0.003 0.000 1.280 193 Y CA -1.605 56.496 58.100 0.001 0.000 1.065 193 Y CB 0.971 39.396 38.460 -0.059 0.000 1.319 193 Y HN 0.502 nan 8.280 nan 0.000 0.453 194 N N 0.274 118.931 118.700 -0.071 0.000 2.319 194 N HA 0.590 5.333 4.740 0.004 0.000 0.305 194 N C -1.713 173.700 175.510 -0.162 0.000 1.103 194 N CA -0.689 52.258 53.050 -0.171 0.000 0.815 194 N CB 2.697 41.150 38.487 -0.056 0.000 1.288 194 N HN 0.515 nan 8.380 nan 0.000 0.493 195 V N 1.915 121.702 119.914 -0.211 0.000 2.378 195 V HA 0.334 4.457 4.120 0.004 0.000 0.288 195 V C -0.176 175.848 176.094 -0.116 0.000 1.016 195 V CA -0.881 61.325 62.300 -0.155 0.000 0.840 195 V CB 1.005 32.706 31.823 -0.203 0.000 0.994 195 V HN 0.564 nan 8.190 nan 0.000 0.431 196 N N 4.907 123.561 118.700 -0.077 0.000 2.434 196 N HA 0.649 5.392 4.740 0.004 0.000 0.272 196 N C -0.572 174.906 175.510 -0.053 0.000 1.040 196 N CA -0.682 52.337 53.050 -0.052 0.000 0.956 196 N CB 1.220 39.695 38.487 -0.020 0.000 1.108 196 N HN 0.559 nan 8.380 nan 0.000 0.481 197 R N 1.358 121.828 120.500 -0.049 0.000 2.725 197 R HA 0.461 4.803 4.340 0.004 0.000 0.277 197 R C -1.113 175.186 176.300 -0.002 0.000 0.987 197 R CA -0.970 55.100 56.100 -0.051 0.000 0.901 197 R CB 1.723 31.963 30.300 -0.099 0.000 1.207 197 R HN 0.276 nan 8.270 nan 0.000 0.463 198 K N 2.395 122.810 120.400 0.024 0.000 2.578 198 K HA 0.344 4.666 4.320 0.004 0.000 0.250 198 K C -1.933 174.727 176.600 0.100 0.000 0.955 198 K CA -0.676 55.663 56.287 0.087 0.000 0.825 198 K CB 1.235 33.806 32.500 0.119 0.000 1.151 198 K HN 0.368 nan 8.250 nan 0.000 0.432 199 L N 4.061 125.369 121.223 0.141 0.000 2.305 199 L HA 0.620 4.963 4.340 0.004 0.000 0.284 199 L C -1.438 175.597 176.870 0.275 0.000 1.013 199 L CA 0.086 55.032 54.840 0.176 0.000 0.819 199 L CB 1.341 43.485 42.059 0.143 0.000 1.227 199 L HN 0.654 nan 8.230 nan 0.000 0.417 200 D N 5.556 126.131 120.400 0.292 0.000 2.646 200 D HA 0.406 5.049 4.640 0.004 0.000 0.245 200 D C -0.320 176.153 176.300 0.289 0.000 1.099 200 D CA -0.114 54.058 54.000 0.288 0.000 0.849 200 D CB 2.518 43.475 40.800 0.262 0.000 1.448 200 D HN 0.424 nan 8.370 nan 0.000 0.489 201 I N 1.502 122.234 120.570 0.270 0.000 2.396 201 I HA 0.017 4.189 4.170 0.004 0.000 0.289 201 I C 1.764 177.979 176.117 0.162 0.000 1.056 201 I CA 0.085 61.520 61.300 0.226 0.000 1.365 201 I CB 0.895 39.037 38.000 0.237 0.000 1.407 201 I HN 0.427 nan 8.210 nan 0.000 0.509 202 T N 0.402 115.028 114.554 0.119 0.000 3.037 202 T HA 0.153 4.506 4.350 0.004 0.000 0.251 202 T C 0.513 175.208 174.700 -0.010 0.000 1.079 202 T CA 0.225 62.359 62.100 0.057 0.000 1.067 202 T CB 0.128 69.025 68.868 0.048 0.000 0.948 202 T HN 0.649 nan 8.240 nan 0.000 0.496 203 S N 0.578 116.258 115.700 -0.032 0.000 2.595 203 S HA 0.599 5.072 4.470 0.004 0.000 0.270 203 S C -1.576 172.918 174.600 -0.178 0.000 1.145 203 S CA -1.019 57.088 58.200 -0.156 0.000 0.825 203 S CB 1.547 64.648 63.200 -0.165 0.000 1.107 203 S HN 0.966 nan 8.310 nan 0.000 0.461 204 H N -0.894 117.985 119.070 -0.318 0.000 3.060 204 H HA 0.665 5.223 4.556 0.004 0.000 0.330 204 H C -0.765 174.309 175.328 -0.425 0.000 1.305 204 H CA -0.821 54.940 56.048 -0.478 0.000 1.209 204 H CB -0.034 29.210 29.762 -0.864 0.000 1.913 204 H HN 0.752 nan 8.280 nan 0.000 0.534 205 N N 0.515 119.066 118.700 -0.247 0.000 2.327 205 N HA -0.012 4.731 4.740 0.004 0.000 0.257 205 N C 1.057 176.500 175.510 -0.112 0.000 1.281 205 N CA -0.148 52.791 53.050 -0.186 0.000 0.942 205 N CB 0.452 38.864 38.487 -0.126 0.000 1.199 205 N HN 0.902 nan 8.380 nan 0.000 0.532 206 E N -0.471 119.684 120.200 -0.075 0.000 2.118 206 E HA -0.248 4.105 4.350 0.004 0.000 0.195 206 E C -0.224 176.396 176.600 0.033 0.000 0.992 206 E CA 1.746 58.136 56.400 -0.017 0.000 0.804 206 E CB -0.243 29.446 29.700 -0.018 0.000 0.741 206 E HN 0.796 nan 8.360 nan 0.000 0.458 207 D N -2.079 118.337 120.400 0.025 0.000 2.462 207 D HA -0.055 4.587 4.640 0.004 0.000 0.221 207 D C -0.304 176.092 176.300 0.161 0.000 1.173 207 D CA -0.648 53.405 54.000 0.089 0.000 0.831 207 D CB -0.853 39.967 40.800 0.033 0.000 1.001 207 D HN 0.133 nan 8.370 nan 0.000 0.499 208 Y N 0.182 120.429 120.300 -0.088 0.000 3.825 208 Y HA -0.293 4.260 4.550 0.004 0.000 0.221 208 Y C 1.503 177.314 175.900 -0.147 0.000 1.195 208 Y CA 1.012 59.003 58.100 -0.181 0.000 1.699 208 Y CB -2.593 35.742 38.460 -0.208 0.000 1.531 208 Y HN 0.318 nan 8.280 nan 0.000 0.640 209 T N -3.195 111.365 114.554 0.009 0.000 3.081 209 T HA 0.397 4.750 4.350 0.004 0.000 0.250 209 T C 0.439 175.123 174.700 -0.026 0.000 1.100 209 T CA 0.382 62.501 62.100 0.030 0.000 1.038 209 T CB 0.600 69.494 68.868 0.043 0.000 0.962 209 T HN 0.304 nan 8.240 nan 0.000 0.516 210 I N 1.318 121.817 120.570 -0.118 0.000 2.499 210 I HA 0.563 4.736 4.170 0.004 0.000 0.288 210 I C -1.383 174.577 176.117 -0.262 0.000 1.048 210 I CA -1.206 60.007 61.300 -0.146 0.000 1.062 210 I CB 2.699 40.639 38.000 -0.100 0.000 1.238 210 I HN -0.128 nan 8.210 nan 0.000 0.426 211 V N 5.428 125.143 119.914 -0.331 0.000 2.777 211 V HA 0.370 4.493 4.120 0.004 0.000 0.306 211 V C -0.696 175.250 176.094 -0.247 0.000 1.112 211 V CA -0.716 61.315 62.300 -0.447 0.000 0.917 211 V CB 2.317 33.478 31.823 -1.103 0.000 1.018 211 V HN 0.663 nan 8.190 nan 0.000 0.426 212 E N 3.820 123.931 120.200 -0.149 0.000 2.183 212 E HA 0.657 5.009 4.350 0.004 0.000 0.271 212 E C -0.965 175.666 176.600 0.051 0.000 0.919 212 E CA -0.697 55.681 56.400 -0.036 0.000 0.781 212 E CB 2.227 31.912 29.700 -0.024 0.000 1.140 212 E HN 0.780 nan 8.360 nan 0.000 0.402 213 Q N 1.825 121.710 119.800 0.141 0.000 2.484 213 Q HA 0.561 4.903 4.340 0.004 0.000 0.285 213 Q C -1.488 174.678 176.000 0.277 0.000 1.097 213 Q CA -1.103 54.842 55.803 0.236 0.000 0.802 213 Q CB 2.136 31.076 28.738 0.336 0.000 1.444 213 Q HN 0.611 nan 8.270 nan 0.000 0.429 214 Y N -0.441 119.946 120.300 0.145 0.000 2.492 214 Y HA 0.527 5.079 4.550 0.004 0.000 0.346 214 Y C -1.675 174.300 175.900 0.124 0.000 0.997 214 Y CA -0.485 57.686 58.100 0.119 0.000 1.025 214 Y CB 2.513 41.029 38.460 0.093 0.000 1.263 214 Y HN 0.740 nan 8.280 nan 0.000 0.454 215 E N 5.215 125.024 120.200 -0.652 0.000 2.314 215 E HA 0.551 4.904 4.350 0.004 0.000 0.272 215 E C -1.935 174.304 176.600 -0.601 0.000 0.884 215 E CA -0.934 55.209 56.400 -0.428 0.000 0.753 215 E CB 2.116 31.708 29.700 -0.180 0.000 1.213 215 E HN 0.822 nan 8.360 nan 0.000 0.432 216 R N 1.633 121.969 120.500 -0.272 0.000 2.480 216 R HA 0.797 5.139 4.340 0.004 0.000 0.306 216 R C -1.279 174.982 176.300 -0.064 0.000 0.958 216 R CA -0.169 55.855 56.100 -0.126 0.000 0.861 216 R CB 1.644 31.973 30.300 0.049 0.000 1.171 216 R HN 0.600 nan 8.270 nan 0.000 0.445 217 A N 3.589 126.375 122.820 -0.056 0.000 2.422 217 A HA 0.496 4.818 4.320 0.004 0.000 0.302 217 A C -1.423 176.129 177.584 -0.053 0.000 1.041 217 A CA -0.650 51.348 52.037 -0.066 0.000 0.708 217 A CB 1.784 20.721 19.000 -0.105 0.000 1.257 217 A HN 0.818 nan 8.150 nan 0.000 0.414 218 E N 1.758 121.919 120.200 -0.064 0.000 2.278 218 E HA 0.524 4.876 4.350 0.004 0.000 0.272 218 E C 0.031 176.572 176.600 -0.098 0.000 0.890 218 E CA -0.575 55.786 56.400 -0.066 0.000 0.770 218 E CB 1.655 31.347 29.700 -0.015 0.000 1.212 218 E HN 0.981 nan 8.360 nan 0.000 0.415 219 G N 3.569 112.260 108.800 -0.182 0.000 2.442 219 G HA2 0.393 4.355 3.960 0.004 0.000 0.249 219 G HA3 0.393 4.355 3.960 0.004 0.000 0.249 219 G C -0.502 174.382 174.900 -0.026 0.000 1.263 219 G CA -0.379 44.662 45.100 -0.099 0.000 0.846 219 G HN 0.354 nan 8.290 nan 0.000 0.555 220 R N 0.396 120.933 120.500 0.061 0.000 2.725 220 R HA 0.260 4.603 4.340 0.004 0.000 0.277 220 R C -0.659 175.684 176.300 0.072 0.000 0.987 220 R CA -0.942 55.184 56.100 0.044 0.000 0.901 220 R CB 1.332 31.666 30.300 0.056 0.000 1.207 220 R HN 0.651 nan 8.270 nan 0.000 0.463 221 H N 0.678 119.802 119.070 0.090 0.000 2.871 221 H HA 0.079 4.638 4.556 0.005 0.000 0.355 221 H C 0.487 175.863 175.328 0.079 0.000 1.092 221 H CA 0.693 56.797 56.048 0.093 0.000 1.420 221 H CB 0.908 30.701 29.762 0.051 0.000 1.400 221 H HN 0.410 nan 8.280 nan 0.000 0.604 222 S N 0.000 115.828 115.700 0.214 0.000 2.498 222 S HA 0.000 4.473 4.470 0.004 0.000 0.327 222 S CA 0.000 58.270 58.200 0.117 0.000 1.107 222 S CB 0.000 63.257 63.200 0.095 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517