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 3eh9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SXRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKXSL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXP QFE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.314 174.700 -0.643 0.000 1.109 2 T CA 0.000 61.899 62.100 -0.335 0.000 1.349 2 T CB 0.000 68.712 68.868 -0.260 0.000 0.612 3 V N 0.571 120.132 119.914 -0.589 0.000 2.881 3 V HA 1.004 5.203 4.120 0.132 0.000 0.316 3 V C -1.246 174.426 176.094 -0.703 0.000 1.070 3 V CA -0.631 61.272 62.300 -0.661 0.000 0.976 3 V CB 1.243 32.888 31.823 -0.296 0.000 1.038 3 V HN 0.678 nan 8.190 nan 0.000 0.446 4 F N 0.483 120.387 119.950 -0.076 0.000 2.613 4 F HA 0.686 5.289 4.527 0.127 0.000 0.342 4 F C 0.798 176.512 175.800 -0.142 0.000 1.066 4 F CA -1.300 56.627 58.000 -0.121 0.000 1.002 4 F CB 1.100 40.035 39.000 -0.109 0.000 1.319 4 F HN 0.443 nan 8.300 nan 0.000 0.495 5 R N 0.888 121.363 120.500 -0.042 0.000 2.480 5 R HA 0.020 4.439 4.340 0.132 0.000 0.303 5 R C 0.020 176.318 176.300 -0.003 0.000 0.985 5 R CA 0.315 56.306 56.100 -0.180 0.000 1.051 5 R CB 0.073 30.005 30.300 -0.614 0.000 0.935 5 R HN 0.715 nan 8.270 nan 0.000 0.410 6 Q N 1.504 121.339 119.800 0.057 0.000 2.219 6 Q HA 0.027 4.447 4.340 0.132 0.000 0.209 6 Q C -0.523 175.584 176.000 0.178 0.000 0.854 6 Q CA -0.014 55.865 55.803 0.127 0.000 0.960 6 Q CB 0.736 29.522 28.738 0.080 0.000 1.116 6 Q HN 0.553 nan 8.270 nan 0.000 0.500 7 E N 1.457 121.794 120.200 0.229 0.000 2.418 7 E HA -0.030 4.399 4.350 0.132 0.000 0.261 7 E C -0.084 176.722 176.600 0.344 0.000 1.070 7 E CA -0.144 56.442 56.400 0.309 0.000 0.931 7 E CB 0.363 30.322 29.700 0.432 0.000 0.954 7 E HN 0.006 nan 8.360 nan 0.000 0.439 8 N N 1.806 120.660 118.700 0.257 0.000 2.440 8 N HA -0.090 4.729 4.740 0.132 0.000 0.265 8 N C 0.651 176.264 175.510 0.171 0.000 1.239 8 N CA 0.155 53.313 53.050 0.180 0.000 0.909 8 N CB 1.170 39.728 38.487 0.119 0.000 1.066 8 N HN 0.390 nan 8.380 nan 0.000 0.474 9 V N 3.796 123.722 119.914 0.021 0.000 2.469 9 V HA -0.193 4.007 4.120 0.132 0.000 0.251 9 V C 1.186 177.306 176.094 0.044 0.000 1.064 9 V CA 1.875 64.037 62.300 -0.229 0.000 1.066 9 V CB -0.259 31.330 31.823 -0.390 0.000 0.667 9 V HN 0.651 nan 8.190 nan 0.000 0.461 10 D N -0.142 120.305 120.400 0.078 0.000 2.350 10 D HA -0.122 4.597 4.640 0.132 0.000 0.216 10 D C 1.508 177.826 176.300 0.029 0.000 0.968 10 D CA 1.085 55.135 54.000 0.082 0.000 0.894 10 D CB -0.149 40.690 40.800 0.066 0.000 0.909 10 D HN 0.528 nan 8.370 nan 0.000 0.520 11 D N -0.636 119.761 120.400 -0.005 0.000 2.269 11 D HA -0.086 4.634 4.640 0.132 0.000 0.208 11 D C 1.125 177.154 176.300 -0.451 0.000 0.963 11 D CA 0.757 54.617 54.000 -0.234 0.000 0.864 11 D CB 0.024 40.626 40.800 -0.330 0.000 0.936 11 D HN 0.389 nan 8.370 nan 0.000 0.505 12 Y N -2.195 118.108 120.300 0.006 0.000 2.423 12 Y HA 0.235 4.865 4.550 0.133 0.000 0.257 12 Y C -0.157 175.556 175.900 -0.312 0.000 1.087 12 Y CA -0.244 57.796 58.100 -0.100 0.000 1.258 12 Y CB 0.678 39.124 38.460 -0.023 0.000 1.237 12 Y HN -0.190 nan 8.280 nan 0.000 0.517 13 Y N 0.092 120.440 120.300 0.080 0.000 2.545 13 Y HA 0.416 5.046 4.550 0.133 0.000 0.348 13 Y C -0.670 175.259 175.900 0.048 0.000 1.002 13 Y CA -1.661 56.479 58.100 0.066 0.000 1.039 13 Y CB 1.484 39.965 38.460 0.036 0.000 1.271 13 Y HN -0.199 nan 8.280 nan 0.000 0.467 14 D N 1.259 121.785 120.400 0.211 0.000 2.217 14 D HA 0.286 5.006 4.640 0.132 0.000 0.243 14 D C -0.440 175.959 176.300 0.165 0.000 1.054 14 D CA -0.240 53.846 54.000 0.144 0.000 0.838 14 D CB 1.960 42.813 40.800 0.088 0.000 1.162 14 D HN 0.588 nan 8.370 nan 0.000 0.472 15 T N -1.056 113.579 114.554 0.135 0.000 2.928 15 T HA 0.713 5.142 4.350 0.132 0.000 0.284 15 T C 0.542 175.294 174.700 0.085 0.000 1.008 15 T CA -0.645 61.532 62.100 0.129 0.000 1.057 15 T CB 2.102 71.051 68.868 0.136 0.000 1.018 15 T HN 0.336 nan 8.240 nan 0.000 0.493 16 G N 1.076 109.924 108.800 0.081 0.000 3.356 16 G HA2 0.529 4.569 3.960 0.132 0.000 0.178 16 G HA3 0.529 4.569 3.960 0.132 0.000 0.178 16 G C -0.409 174.518 174.900 0.046 0.000 1.130 16 G CA -0.832 44.302 45.100 0.056 0.000 0.800 16 G HN 1.034 nan 8.290 nan 0.000 0.669 17 E N 0.494 120.719 120.200 0.043 0.000 2.415 17 E HA 0.168 4.597 4.350 0.132 0.000 0.262 17 E C -0.441 176.185 176.600 0.043 0.000 1.038 17 E CA -0.129 56.293 56.400 0.036 0.000 0.921 17 E CB 1.299 31.019 29.700 0.034 0.000 0.950 17 E HN 0.380 nan 8.360 nan 0.000 0.438 18 E N 2.380 122.600 120.200 0.033 0.000 2.290 18 E HA 0.048 4.477 4.350 0.132 0.000 0.277 18 E C 0.143 176.770 176.600 0.045 0.000 1.035 18 E CA -0.201 56.221 56.400 0.037 0.000 0.873 18 E CB 0.653 30.364 29.700 0.019 0.000 1.029 18 E HN 0.630 nan 8.360 nan 0.000 0.419 19 L N 3.337 124.594 121.223 0.057 0.000 2.408 19 L HA 0.386 4.806 4.340 0.132 0.000 0.215 19 L C 0.992 177.893 176.870 0.052 0.000 1.081 19 L CA 0.443 55.316 54.840 0.057 0.000 0.840 19 L CB 0.411 42.510 42.059 0.065 0.000 1.002 19 L HN 0.670 nan 8.230 nan 0.000 0.468 20 G N -1.736 107.095 108.800 0.051 0.000 2.356 20 G HA2 0.439 4.478 3.960 0.132 0.000 0.294 20 G HA3 0.439 4.478 3.960 0.132 0.000 0.294 20 G C -1.662 173.261 174.900 0.038 0.000 1.423 20 G CA -0.337 44.786 45.100 0.040 0.000 0.806 20 G HN -0.211 nan 8.290 nan 0.000 0.527 21 S N -1.920 113.793 115.700 0.021 0.000 2.627 21 S HA 0.965 5.514 4.470 0.132 0.000 0.283 21 S C 0.116 174.715 174.600 -0.002 0.000 1.127 21 S CA 0.095 58.304 58.200 0.014 0.000 0.863 21 S CB 1.976 65.176 63.200 -0.000 0.000 1.121 21 S HN 1.815 nan 8.310 nan 0.000 0.479 22 G N -0.092 108.702 108.800 -0.009 0.000 2.663 22 G HA2 0.402 4.442 3.960 0.132 0.000 0.299 22 G HA3 0.402 4.442 3.960 0.132 0.000 0.299 22 G C 0.042 174.882 174.900 -0.100 0.000 1.372 22 G CA -0.388 44.685 45.100 -0.044 0.000 0.781 22 G HN 0.590 nan 8.290 nan 0.000 0.491 23 Q N -1.249 118.427 119.800 -0.206 0.000 2.045 23 Q HA -0.101 4.318 4.340 0.132 0.000 0.206 23 Q C 0.891 176.564 176.000 -0.545 0.000 0.991 23 Q CA 2.097 57.618 55.803 -0.470 0.000 0.851 23 Q CB -0.181 28.114 28.738 -0.738 0.000 0.911 23 Q HN 0.403 nan 8.270 nan 0.000 0.418 24 F N -0.912 119.061 119.950 0.038 0.000 2.735 24 F HA 0.534 5.139 4.527 0.130 0.000 0.304 24 F C -0.041 175.792 175.800 0.056 0.000 1.119 24 F CA -0.229 57.798 58.000 0.044 0.000 1.280 24 F CB 0.811 39.837 39.000 0.044 0.000 0.994 24 F HN 0.002 nan 8.300 nan 0.000 0.520 25 A N -0.104 122.810 122.820 0.156 0.000 2.515 25 A HA 0.859 5.259 4.320 0.132 0.000 0.298 25 A C -1.484 176.169 177.584 0.114 0.000 1.059 25 A CA -0.703 51.423 52.037 0.148 0.000 0.698 25 A CB 1.584 20.660 19.000 0.127 0.000 1.289 25 A HN -0.092 nan 8.150 nan 0.000 0.404 26 V N 1.425 121.431 119.914 0.153 0.000 2.588 26 V HA 0.561 4.761 4.120 0.132 0.000 0.304 26 V C -0.705 175.515 176.094 0.211 0.000 1.042 26 V CA -0.531 61.844 62.300 0.125 0.000 0.877 26 V CB 1.800 33.653 31.823 0.050 0.000 0.996 26 V HN 0.733 nan 8.190 nan 0.000 0.425 27 V N 5.032 125.037 119.914 0.152 0.000 2.409 27 V HA 0.549 4.748 4.120 0.132 0.000 0.291 27 V C -0.211 175.974 176.094 0.151 0.000 1.020 27 V CA -0.836 61.564 62.300 0.168 0.000 0.848 27 V CB 1.662 33.550 31.823 0.109 0.000 0.990 27 V HN 0.830 nan 8.190 nan 0.000 0.430 28 K N 3.140 123.663 120.400 0.205 0.000 2.324 28 K HA 0.490 4.889 4.320 0.132 0.000 0.253 28 K C -0.529 176.157 176.600 0.144 0.000 0.932 28 K CA -0.954 55.430 56.287 0.162 0.000 0.799 28 K CB 2.773 35.386 32.500 0.189 0.000 1.154 28 K HN 0.526 nan 8.250 nan 0.000 0.425 29 K N 1.935 122.399 120.400 0.106 0.000 2.436 29 K HA 0.087 4.486 4.320 0.132 0.000 0.275 29 K C -0.288 176.387 176.600 0.125 0.000 0.999 29 K CA -0.014 56.333 56.287 0.100 0.000 0.980 29 K CB 0.255 32.798 32.500 0.071 0.000 0.919 29 K HN 0.826 nan 8.250 nan 0.000 0.484 30 C N 1.580 120.970 119.300 0.149 0.000 3.323 30 C HA 0.745 5.284 4.460 0.132 0.000 0.324 30 C C -1.242 173.899 174.990 0.252 0.000 1.428 30 C CA -1.238 57.901 59.018 0.202 0.000 1.368 30 C CB 1.628 29.494 27.740 0.209 0.000 1.731 30 C HN 1.028 nan 8.230 nan 0.000 0.455 31 R N 0.925 121.608 120.500 0.305 0.000 2.515 31 R HA 0.456 4.875 4.340 0.132 0.000 0.291 31 R C -0.992 175.458 176.300 0.250 0.000 1.046 31 R CA -0.025 56.224 56.100 0.248 0.000 0.914 31 R CB 1.602 31.974 30.300 0.119 0.000 1.191 31 R HN 0.985 nan 8.270 nan 0.000 0.435 32 E N 3.200 123.521 120.200 0.202 0.000 2.324 32 E HA 0.035 4.464 4.350 0.132 0.000 0.271 32 E C 0.225 176.761 176.600 -0.107 0.000 1.028 32 E CA 0.017 56.289 56.400 -0.214 0.000 0.890 32 E CB 1.045 30.682 29.700 -0.105 0.000 1.004 32 E HN 0.511 nan 8.360 nan 0.000 0.431 33 K N 1.581 121.887 120.400 -0.156 0.000 2.097 33 K HA -0.141 4.258 4.320 0.132 0.000 0.206 33 K C 1.987 178.569 176.600 -0.030 0.000 1.049 33 K CA 1.604 57.853 56.287 -0.063 0.000 0.933 33 K CB 0.010 32.467 32.500 -0.072 0.000 0.717 33 K HN 0.525 nan 8.250 nan 0.000 0.442 34 S N -0.097 115.589 115.700 -0.022 0.000 2.461 34 S HA -0.081 4.469 4.470 0.132 0.000 0.228 34 S C 1.858 176.473 174.600 0.026 0.000 1.005 34 S CA 1.340 59.549 58.200 0.016 0.000 0.942 34 S CB -0.171 63.057 63.200 0.046 0.000 0.776 34 S HN 0.395 nan 8.310 nan 0.000 0.514 35 T N -4.398 110.174 114.554 0.029 0.000 2.958 35 T HA 0.525 4.954 4.350 0.132 0.000 0.256 35 T C 1.627 176.343 174.700 0.027 0.000 0.983 35 T CA 0.670 62.796 62.100 0.042 0.000 0.924 35 T CB -0.087 68.828 68.868 0.080 0.000 1.136 35 T HN 1.127 nan 8.240 nan 0.000 0.506 36 G N 1.823 110.636 108.800 0.023 0.000 2.168 36 G HA2 -0.232 3.808 3.960 0.132 0.000 0.263 36 G HA3 -0.232 3.808 3.960 0.132 0.000 0.263 36 G C -0.020 174.881 174.900 0.002 0.000 0.977 36 G CA 0.501 45.609 45.100 0.013 0.000 0.659 36 G HN 0.665 nan 8.290 nan 0.000 0.533 37 L N 0.039 121.268 121.223 0.010 0.000 2.395 37 L HA 0.475 4.894 4.340 0.132 0.000 0.269 37 L C 0.904 177.671 176.870 -0.172 0.000 1.133 37 L CA -0.485 54.291 54.840 -0.108 0.000 0.812 37 L CB 0.930 42.901 42.059 -0.146 0.000 1.125 37 L HN 0.231 nan 8.230 nan 0.000 0.452 38 Q N 1.418 121.001 119.800 -0.361 0.000 2.235 38 Q HA 0.543 4.962 4.340 0.132 0.000 0.256 38 Q C -1.620 174.014 176.000 -0.609 0.000 0.951 38 Q CA -0.485 55.159 55.803 -0.265 0.000 0.890 38 Q CB 2.104 30.764 28.738 -0.131 0.000 1.279 38 Q HN 0.351 nan 8.270 nan 0.000 0.444 39 Y N -0.717 119.614 120.300 0.051 0.000 2.715 39 Y HA 0.661 5.290 4.550 0.132 0.000 0.331 39 Y C -0.757 175.157 175.900 0.023 0.000 1.197 39 Y CA -1.256 56.859 58.100 0.026 0.000 1.079 39 Y CB 1.681 40.159 38.460 0.031 0.000 1.298 39 Y HN 0.622 nan 8.280 nan 0.000 0.477 40 A N 0.779 123.717 122.820 0.197 0.000 2.273 40 A HA 0.794 5.193 4.320 0.132 0.000 0.315 40 A C -0.923 176.694 177.584 0.054 0.000 1.256 40 A CA -0.494 51.611 52.037 0.114 0.000 0.851 40 A CB -0.048 19.009 19.000 0.094 0.000 1.172 40 A HN 0.799 nan 8.150 nan 0.000 0.508 41 A N 2.978 125.813 122.820 0.024 0.000 2.269 41 A HA 0.551 4.951 4.320 0.132 0.000 0.302 41 A C 0.165 177.696 177.584 -0.088 0.000 1.266 41 A CA -0.445 51.503 52.037 -0.148 0.000 0.894 41 A CB 0.088 18.961 19.000 -0.212 0.000 1.147 41 A HN 0.760 nan 8.150 nan 0.000 0.537 42 K N 3.465 123.767 120.400 -0.165 0.000 2.292 42 K HA 0.459 4.858 4.320 0.132 0.000 0.270 42 K C -1.633 174.889 176.600 -0.131 0.000 1.062 42 K CA -0.293 55.974 56.287 -0.033 0.000 0.916 42 K CB 0.208 32.705 32.500 -0.006 0.000 1.166 42 K HN 0.489 nan 8.250 nan 0.000 0.458 43 F N 5.915 125.867 119.950 0.004 0.000 2.375 43 F HA 0.331 4.937 4.527 0.132 0.000 0.362 43 F C 0.222 176.043 175.800 0.034 0.000 1.129 43 F CA -0.584 57.423 58.000 0.011 0.000 1.154 43 F CB 0.522 39.530 39.000 0.014 0.000 1.205 43 F HN 0.266 nan 8.300 nan 0.000 0.513 44 I N 3.696 124.352 120.570 0.145 0.000 2.321 44 I HA 0.213 4.462 4.170 0.132 0.000 0.291 44 I C 0.062 176.257 176.117 0.130 0.000 0.998 44 I CA -1.078 60.302 61.300 0.133 0.000 1.227 44 I CB 1.382 39.428 38.000 0.077 0.000 1.368 44 I HN 0.388 nan 8.210 nan 0.000 0.466 45 K N 6.995 127.484 120.400 0.148 0.000 2.379 45 K HA 0.165 4.564 4.320 0.132 0.000 0.284 45 K C -0.356 176.252 176.600 0.013 0.000 1.044 45 K CA -0.019 56.324 56.287 0.093 0.000 0.974 45 K CB 0.518 33.087 32.500 0.114 0.000 0.962 45 K HN 0.381 nan 8.250 nan 0.000 0.474 46 K N 3.323 123.729 120.400 0.010 0.000 2.168 46 K HA 0.186 4.586 4.320 0.132 0.000 0.258 46 K C -0.088 176.469 176.600 -0.072 0.000 1.010 46 K CA -0.534 55.743 56.287 -0.017 0.000 0.929 46 K CB 0.705 33.216 32.500 0.018 0.000 0.998 46 K HN 0.499 nan 8.250 nan 0.000 0.479 47 R N 2.108 122.557 120.500 -0.086 0.000 2.442 47 R HA 0.055 4.475 4.340 0.132 0.000 0.291 47 R C 1.088 177.354 176.300 -0.057 0.000 1.069 47 R CA -0.117 55.921 56.100 -0.103 0.000 1.022 47 R CB 0.585 30.827 30.300 -0.097 0.000 0.976 47 R HN 0.479 nan 8.270 nan 0.000 0.443 48 R N 0.659 121.126 120.500 -0.055 0.000 2.153 48 R HA -0.029 4.390 4.340 0.132 0.000 0.218 48 R C 0.966 177.252 176.300 -0.024 0.000 1.072 48 R CA 1.104 57.186 56.100 -0.030 0.000 0.990 48 R CB 0.131 30.416 30.300 -0.025 0.000 0.889 48 R HN 0.751 nan 8.270 nan 0.000 0.452 49 T N -3.748 110.788 114.554 -0.030 0.000 2.841 49 T HA 0.323 4.753 4.350 0.132 0.000 0.296 49 T C 0.829 175.514 174.700 -0.026 0.000 1.166 49 T CA -0.964 61.122 62.100 -0.023 0.000 1.007 49 T CB 2.383 71.239 68.868 -0.020 0.000 1.253 49 T HN -0.292 nan 8.240 nan 0.000 0.511 50 K N 0.846 121.234 120.400 -0.020 0.000 2.015 50 K HA -0.142 4.257 4.320 0.132 0.000 0.216 50 K C 2.566 179.152 176.600 -0.022 0.000 1.052 50 K CA 2.379 58.655 56.287 -0.019 0.000 0.937 50 K CB -0.858 31.633 32.500 -0.014 0.000 0.719 50 K HN 0.780 nan 8.250 nan 0.000 0.446 51 S N 0.401 116.088 115.700 -0.022 0.000 2.341 51 S HA -0.046 4.504 4.470 0.132 0.000 0.216 51 S C 1.143 175.725 174.600 -0.029 0.000 1.034 51 S CA 0.611 58.797 58.200 -0.022 0.000 0.964 51 S CB -0.261 62.928 63.200 -0.019 0.000 0.882 51 S HN 0.397 nan 8.310 nan 0.000 0.469 55 G N 0.434 108.267 108.800 -1.611 0.000 2.828 55 G HA2 -0.146 3.893 3.960 0.132 0.000 0.463 55 G HA3 -0.146 3.893 3.960 0.132 0.000 0.463 55 G C -1.160 173.287 174.900 -0.754 0.000 1.394 55 G CA -0.555 43.934 45.100 -1.017 0.000 0.862 55 G HN 0.438 nan 8.290 nan 0.000 0.540 56 V N 0.890 120.623 119.914 -0.302 0.000 2.513 56 V HA 0.671 4.871 4.120 0.132 0.000 0.299 56 V C 1.138 177.197 176.094 -0.058 0.000 1.035 56 V CA 0.096 62.334 62.300 -0.103 0.000 0.889 56 V CB 1.444 33.285 31.823 0.030 0.000 0.988 56 V HN 1.777 nan 8.190 nan 0.000 0.440 57 S N 4.555 120.238 115.700 -0.027 0.000 2.573 57 S HA 0.137 4.686 4.470 0.132 0.000 0.277 57 S C 1.119 175.729 174.600 0.016 0.000 1.346 57 S CA -0.021 58.173 58.200 -0.009 0.000 1.034 57 S CB 0.654 63.857 63.200 0.006 0.000 0.879 57 S HN 0.742 nan 8.310 nan 0.000 0.528 58 R N 0.977 121.489 120.500 0.020 0.000 2.096 58 R HA -0.141 4.278 4.340 0.132 0.000 0.235 58 R C 2.337 178.666 176.300 0.048 0.000 1.127 58 R CA 1.803 57.928 56.100 0.042 0.000 0.968 58 R CB -0.392 29.925 30.300 0.029 0.000 0.861 58 R HN 0.964 nan 8.270 nan 0.000 0.440 59 E N 0.160 120.379 120.200 0.032 0.000 2.077 59 E HA -0.222 4.207 4.350 0.132 0.000 0.193 59 E C 1.051 177.671 176.600 0.035 0.000 0.989 59 E CA 1.766 58.185 56.400 0.032 0.000 0.800 59 E CB 0.010 29.728 29.700 0.029 0.000 0.746 59 E HN 0.324 nan 8.360 nan 0.000 0.452 60 D N 0.393 120.816 120.400 0.039 0.000 2.117 60 D HA -0.136 4.583 4.640 0.132 0.000 0.197 60 D C 2.044 178.368 176.300 0.039 0.000 0.987 60 D CA 1.028 55.051 54.000 0.038 0.000 0.829 60 D CB -0.171 40.665 40.800 0.059 0.000 0.961 60 D HN 0.329 nan 8.370 nan 0.000 0.460 61 I N 0.904 121.507 120.570 0.056 0.000 2.252 61 I HA -0.209 4.040 4.170 0.132 0.000 0.245 61 I C 2.160 178.327 176.117 0.084 0.000 1.102 61 I CA 1.054 62.392 61.300 0.062 0.000 1.385 61 I CB -0.252 37.796 38.000 0.080 0.000 1.064 61 I HN -0.026 nan 8.210 nan 0.000 0.414 62 E N 0.510 120.784 120.200 0.122 0.000 2.110 62 E HA -0.240 4.190 4.350 0.132 0.000 0.193 62 E C 2.279 178.923 176.600 0.074 0.000 0.988 62 E CA 0.799 57.292 56.400 0.155 0.000 0.804 62 E CB -0.118 29.648 29.700 0.110 0.000 0.745 62 E HN 0.349 nan 8.360 nan 0.000 0.458 63 R N 1.270 121.785 120.500 0.024 0.000 2.066 63 R HA -0.191 4.228 4.340 0.132 0.000 0.232 63 R C 2.257 178.545 176.300 -0.020 0.000 1.131 63 R CA 1.680 57.765 56.100 -0.025 0.000 0.955 63 R CB -0.064 30.178 30.300 -0.098 0.000 0.851 63 R HN 0.148 nan 8.270 nan 0.000 0.432 64 E N -0.146 120.053 120.200 -0.002 0.000 2.058 64 E HA -0.169 4.261 4.350 0.132 0.000 0.194 64 E C 1.851 178.445 176.600 -0.009 0.000 0.997 64 E CA 1.648 58.060 56.400 0.020 0.000 0.801 64 E CB 0.089 29.810 29.700 0.036 0.000 0.746 64 E HN 0.222 nan 8.360 nan 0.000 0.450 65 V N 0.606 120.506 119.914 -0.023 0.000 2.343 65 V HA -0.233 3.967 4.120 0.132 0.000 0.247 65 V C 2.423 178.501 176.094 -0.028 0.000 1.051 65 V CA 1.888 64.153 62.300 -0.059 0.000 1.036 65 V CB -0.453 31.317 31.823 -0.089 0.000 0.654 65 V HN 0.255 nan 8.190 nan 0.000 0.451 66 S N -0.131 115.573 115.700 0.007 0.000 2.368 66 S HA -0.120 4.429 4.470 0.132 0.000 0.225 66 S C 1.880 176.460 174.600 -0.034 0.000 1.030 66 S CA 1.649 59.847 58.200 -0.002 0.000 0.999 66 S CB -0.322 62.882 63.200 0.006 0.000 0.844 66 S HN 0.498 nan 8.310 nan 0.000 0.459 67 I N 1.134 121.679 120.570 -0.042 0.000 2.202 67 I HA -0.161 4.088 4.170 0.132 0.000 0.242 67 I C 2.057 178.081 176.117 -0.154 0.000 1.091 67 I CA 1.051 62.311 61.300 -0.068 0.000 1.368 67 I CB -0.318 37.675 38.000 -0.012 0.000 1.058 67 I HN 0.223 nan 8.210 nan 0.000 0.410 68 L N 0.436 121.550 121.223 -0.181 0.000 2.083 68 L HA -0.224 4.196 4.340 0.132 0.000 0.209 68 L C 2.428 179.206 176.870 -0.153 0.000 1.083 68 L CA 1.448 56.137 54.840 -0.252 0.000 0.752 68 L CB -0.472 41.476 42.059 -0.185 0.000 0.899 68 L HN 0.174 nan 8.230 nan 0.000 0.433 69 K N -0.161 120.181 120.400 -0.097 0.000 2.283 69 K HA -0.149 4.250 4.320 0.132 0.000 0.202 69 K C 1.775 178.349 176.600 -0.043 0.000 1.048 69 K CA 0.977 57.227 56.287 -0.062 0.000 0.948 69 K CB 0.024 32.499 32.500 -0.041 0.000 0.742 69 K HN 0.426 nan 8.250 nan 0.000 0.458 70 E N 0.802 120.973 120.200 -0.048 0.000 2.299 70 E HA -0.021 4.408 4.350 0.132 0.000 0.193 70 E C 0.676 177.297 176.600 0.034 0.000 0.998 70 E CA 0.286 56.675 56.400 -0.017 0.000 0.851 70 E CB 0.016 29.695 29.700 -0.036 0.000 0.795 70 E HN 0.384 nan 8.360 nan 0.000 0.492 71 I N -0.687 119.893 120.570 0.016 0.000 2.392 71 I HA 0.466 4.716 4.170 0.132 0.000 0.295 71 I C -0.641 175.524 176.117 0.080 0.000 0.985 71 I CA -1.007 60.373 61.300 0.135 0.000 1.221 71 I CB 1.295 39.342 38.000 0.079 0.000 1.366 71 I HN -0.276 nan 8.210 nan 0.000 0.467 72 Q N 5.556 125.415 119.800 0.098 0.000 2.526 72 Q HA 0.440 4.859 4.340 0.132 0.000 0.238 72 Q C -1.733 174.124 176.000 -0.239 0.000 0.866 72 Q CA -0.323 55.456 55.803 -0.039 0.000 0.801 72 Q CB 0.713 29.456 28.738 0.008 0.000 1.380 72 Q HN 0.867 nan 8.270 nan 0.000 0.446 73 H N 3.578 122.408 119.070 -0.400 0.000 3.112 73 H HA 0.277 4.913 4.556 0.134 0.000 0.347 73 H C -2.477 172.704 175.328 -0.246 0.000 1.188 73 H CA -1.577 54.161 56.048 -0.516 0.000 1.240 73 H CB 2.244 31.346 29.762 -1.100 0.000 1.920 73 H HN 0.325 nan 8.280 nan 0.000 0.535 74 P HA -0.053 nan 4.420 nan 0.000 0.219 74 P C 0.121 177.428 177.300 0.011 0.000 1.146 74 P CA 1.461 64.443 63.100 -0.196 0.000 0.808 74 P CB 0.239 31.777 31.700 -0.270 0.000 0.779 75 N N -1.642 117.210 118.700 0.253 0.000 2.235 75 N HA 0.151 4.970 4.740 0.132 0.000 0.209 75 N C -0.775 174.841 175.510 0.177 0.000 1.122 75 N CA -0.143 53.035 53.050 0.213 0.000 0.845 75 N CB 0.560 39.188 38.487 0.234 0.000 1.004 75 N HN -0.074 nan 8.380 nan 0.000 0.499 76 V N 0.885 120.899 119.914 0.166 0.000 2.841 76 V HA 0.299 4.498 4.120 0.132 0.000 0.310 76 V C -0.105 176.070 176.094 0.135 0.000 1.090 76 V CA -1.110 61.304 62.300 0.190 0.000 0.930 76 V CB 2.304 34.259 31.823 0.220 0.000 1.014 76 V HN -0.026 nan 8.190 nan 0.000 0.425 77 I N 3.700 124.382 120.570 0.187 0.000 2.948 77 I HA 0.262 4.511 4.170 0.132 0.000 0.290 77 I C 0.847 176.987 176.117 0.038 0.000 1.226 77 I CA 1.224 62.599 61.300 0.125 0.000 1.413 77 I CB 1.173 39.287 38.000 0.190 0.000 1.352 77 I HN 0.993 nan 8.210 nan 0.000 0.597 78 T N 5.357 119.936 114.554 0.043 0.000 2.932 78 T HA 0.612 5.042 4.350 0.132 0.000 0.289 78 T C -0.692 174.029 174.700 0.036 0.000 1.039 78 T CA -0.938 61.173 62.100 0.018 0.000 1.024 78 T CB 1.421 70.313 68.868 0.040 0.000 1.090 78 T HN 0.521 nan 8.240 nan 0.000 0.496 79 L N 1.715 122.940 121.223 0.002 0.000 2.296 79 L HA 0.407 4.826 4.340 0.132 0.000 0.286 79 L C 1.034 177.920 176.870 0.026 0.000 1.023 79 L CA -0.328 54.508 54.840 -0.007 0.000 0.812 79 L CB 0.804 42.819 42.059 -0.073 0.000 1.223 79 L HN 0.943 nan 8.230 nan 0.000 0.421 80 H N 3.751 122.767 119.070 -0.091 0.000 2.370 80 H HA 0.308 4.944 4.556 0.132 0.000 0.304 80 H C -0.343 174.896 175.328 -0.149 0.000 1.055 80 H CA 0.599 56.566 56.048 -0.136 0.000 1.373 80 H CB 0.845 30.398 29.762 -0.348 0.000 1.423 80 H HN 0.680 nan 8.280 nan 0.000 0.533 81 E N -0.016 120.033 120.200 -0.251 0.000 2.423 81 E HA 0.349 4.778 4.350 0.132 0.000 0.280 81 E C -1.647 174.821 176.600 -0.220 0.000 1.030 81 E CA -0.696 55.536 56.400 -0.280 0.000 0.812 81 E CB 3.372 32.954 29.700 -0.196 0.000 1.313 81 E HN -0.056 nan 8.360 nan 0.000 0.456 82 V N 1.920 121.662 119.914 -0.287 0.000 2.638 82 V HA 0.467 4.666 4.120 0.132 0.000 0.306 82 V C -1.352 174.542 176.094 -0.333 0.000 1.052 82 V CA -0.760 61.342 62.300 -0.329 0.000 0.885 82 V CB 1.003 32.474 31.823 -0.587 0.000 0.999 82 V HN 0.558 nan 8.190 nan 0.000 0.424 83 Y N 2.202 122.373 120.300 -0.215 0.000 2.587 83 Y HA 0.764 5.393 4.550 0.132 0.000 0.337 83 Y C 0.331 176.204 175.900 -0.044 0.000 1.065 83 Y CA -0.874 57.176 58.100 -0.085 0.000 1.126 83 Y CB 2.055 40.463 38.460 -0.086 0.000 1.279 83 Y HN 0.792 nan 8.280 nan 0.000 0.489 84 E N 0.338 120.670 120.200 0.221 0.000 2.412 84 E HA 0.585 5.014 4.350 0.132 0.000 0.279 84 E C -1.823 174.878 176.600 0.167 0.000 0.984 84 E CA -1.095 55.415 56.400 0.183 0.000 0.788 84 E CB 2.357 32.213 29.700 0.260 0.000 1.277 84 E HN 0.626 nan 8.360 nan 0.000 0.455 85 N N 0.290 119.073 118.700 0.138 0.000 3.387 85 N HA 0.293 5.112 4.740 0.132 0.000 0.322 85 N C 0.125 175.691 175.510 0.094 0.000 1.588 85 N CA -0.891 52.228 53.050 0.116 0.000 0.778 85 N CB 0.297 38.855 38.487 0.119 0.000 1.883 85 N HN 0.316 nan 8.380 nan 0.000 0.628 86 K N -0.595 119.850 120.400 0.075 0.000 2.209 86 K HA -0.055 4.344 4.320 0.132 0.000 0.204 86 K C 1.310 177.944 176.600 0.056 0.000 1.048 86 K CA 2.073 58.394 56.287 0.057 0.000 0.940 86 K CB -0.620 31.907 32.500 0.045 0.000 0.729 86 K HN 0.874 nan 8.250 nan 0.000 0.451 87 T N -2.254 112.341 114.554 0.069 0.000 3.039 87 T HA 0.067 4.496 4.350 0.132 0.000 0.250 87 T C 0.463 175.212 174.700 0.083 0.000 1.052 87 T CA 0.009 62.149 62.100 0.066 0.000 1.125 87 T CB 0.421 69.328 68.868 0.065 0.000 0.908 87 T HN -0.146 nan 8.240 nan 0.000 0.473 88 D N 0.557 121.023 120.400 0.109 0.000 2.601 88 D HA 0.579 5.298 4.640 0.132 0.000 0.230 88 D C -1.174 175.185 176.300 0.098 0.000 1.106 88 D CA -0.476 53.600 54.000 0.126 0.000 0.873 88 D CB 2.907 43.835 40.800 0.212 0.000 1.515 88 D HN 0.048 nan 8.370 nan 0.000 0.468 89 V N 1.717 121.667 119.914 0.060 0.000 2.481 89 V HA 0.453 4.652 4.120 0.132 0.000 0.286 89 V C 0.113 176.148 176.094 -0.099 0.000 1.042 89 V CA -0.582 61.712 62.300 -0.011 0.000 0.928 89 V CB 1.405 33.198 31.823 -0.051 0.000 0.986 89 V HN 0.350 nan 8.190 nan 0.000 0.462 90 I N 5.511 125.971 120.570 -0.182 0.000 2.411 90 I HA 0.389 4.638 4.170 0.132 0.000 0.284 90 I C -0.479 175.443 176.117 -0.324 0.000 1.012 90 I CA -0.108 60.971 61.300 -0.369 0.000 1.119 90 I CB 1.280 38.967 38.000 -0.522 0.000 1.261 90 I HN 0.324 nan 8.210 nan 0.000 0.448 91 L N 6.344 127.381 121.223 -0.311 0.000 2.265 91 L HA 0.443 4.863 4.340 0.132 0.000 0.288 91 L C -0.276 176.452 176.870 -0.235 0.000 1.058 91 L CA -0.690 54.003 54.840 -0.245 0.000 0.809 91 L CB 0.832 42.788 42.059 -0.171 0.000 1.179 91 L HN 0.415 nan 8.230 nan 0.000 0.429 92 I N 5.586 126.027 120.570 -0.216 0.000 2.281 92 I HA 0.289 4.539 4.170 0.132 0.000 0.293 92 I C 0.200 176.274 176.117 -0.071 0.000 1.085 92 I CA 0.003 61.174 61.300 -0.215 0.000 1.257 92 I CB 0.433 38.245 38.000 -0.313 0.000 1.430 92 I HN 0.479 nan 8.210 nan 0.000 0.489 93 L N 4.466 125.701 121.223 0.021 0.000 2.352 93 L HA 0.419 4.838 4.340 0.132 0.000 0.269 93 L C 0.869 177.884 176.870 0.241 0.000 1.034 93 L CA -0.896 54.005 54.840 0.101 0.000 0.806 93 L CB 1.233 43.337 42.059 0.075 0.000 1.244 93 L HN 0.511 nan 8.230 nan 0.000 0.447 94 E N 1.479 121.811 120.200 0.221 0.000 2.529 94 E HA -0.030 4.399 4.350 0.132 0.000 0.259 94 E C -0.854 175.815 176.600 0.115 0.000 0.966 94 E CA -0.500 56.014 56.400 0.189 0.000 0.937 94 E CB 0.772 30.540 29.700 0.114 0.000 0.923 94 E HN 0.299 nan 8.360 nan 0.000 0.468 95 L N 5.738 126.987 121.223 0.044 0.000 2.360 95 L HA 0.188 4.607 4.340 0.132 0.000 0.276 95 L C -1.133 175.746 176.870 0.013 0.000 1.121 95 L CA -0.146 54.706 54.840 0.020 0.000 0.845 95 L CB 1.249 43.285 42.059 -0.038 0.000 1.143 95 L HN 0.310 nan 8.230 nan 0.000 0.452 96 V N 6.211 126.145 119.914 0.034 0.000 2.350 96 V HA 0.535 4.734 4.120 0.132 0.000 0.285 96 V C 0.819 176.931 176.094 0.030 0.000 1.014 96 V CA 0.078 62.396 62.300 0.030 0.000 0.831 96 V CB 0.730 32.580 31.823 0.045 0.000 1.000 96 V HN 0.954 nan 8.190 nan 0.000 0.433 97 A N 3.328 126.160 122.820 0.020 0.000 2.308 97 A HA 0.404 4.803 4.320 0.132 0.000 0.217 97 A C 1.804 179.409 177.584 0.034 0.000 1.216 97 A CA 0.739 52.789 52.037 0.023 0.000 0.864 97 A CB 0.142 19.148 19.000 0.008 0.000 0.902 97 A HN 0.926 nan 8.150 nan 0.000 0.499 98 G N -0.681 108.141 108.800 0.037 0.000 3.189 98 G HA2 0.467 4.507 3.960 0.132 0.000 0.225 98 G HA3 0.467 4.507 3.960 0.132 0.000 0.225 98 G C 0.844 175.788 174.900 0.073 0.000 1.159 98 G CA 0.522 45.653 45.100 0.051 0.000 0.763 98 G HN 1.462 nan 8.290 nan 0.000 0.549 99 G N 0.016 108.857 108.800 0.069 0.000 2.829 99 G HA2 -0.180 3.859 3.960 0.132 0.000 0.628 99 G HA3 -0.180 3.859 3.960 0.132 0.000 0.628 99 G C -0.371 174.579 174.900 0.083 0.000 1.412 99 G CA -0.640 44.511 45.100 0.085 0.000 0.864 99 G HN 0.435 nan 8.290 nan 0.000 0.544 100 E N -0.423 119.839 120.200 0.103 0.000 2.373 100 E HA 0.300 4.729 4.350 0.132 0.000 0.267 100 E C 1.549 178.211 176.600 0.104 0.000 1.032 100 E CA -0.362 56.099 56.400 0.101 0.000 0.889 100 E CB 1.210 30.999 29.700 0.149 0.000 0.984 100 E HN 0.579 nan 8.360 nan 0.000 0.425 101 L N 3.969 125.203 121.223 0.019 0.000 2.081 101 L HA -0.215 4.205 4.340 0.132 0.000 0.212 101 L C 1.738 178.645 176.870 0.062 0.000 1.080 101 L CA 1.680 56.480 54.840 -0.066 0.000 0.754 101 L CB -0.522 41.396 42.059 -0.236 0.000 0.893 101 L HN 0.710 nan 8.230 nan 0.000 0.433 102 F N 0.554 120.488 119.950 -0.026 0.000 2.091 102 F HA -0.299 4.308 4.527 0.134 0.000 0.299 102 F C 2.167 177.990 175.800 0.039 0.000 1.103 102 F CA 2.342 60.345 58.000 0.006 0.000 1.228 102 F CB -0.353 38.648 39.000 0.002 0.000 0.984 102 F HN 0.247 nan 8.300 nan 0.000 0.477 103 D N -0.605 119.883 120.400 0.146 0.000 2.194 103 D HA -0.155 4.564 4.640 0.132 0.000 0.204 103 D C 2.099 178.409 176.300 0.016 0.000 0.964 103 D CA 0.937 54.963 54.000 0.043 0.000 0.846 103 D CB -0.633 40.259 40.800 0.154 0.000 0.962 103 D HN 0.377 nan 8.370 nan 0.000 0.490 104 F N 1.645 121.559 119.950 -0.059 0.000 2.134 104 F HA -0.135 4.471 4.527 0.132 0.000 0.299 104 F C 2.121 177.865 175.800 -0.092 0.000 1.097 104 F CA 1.124 59.094 58.000 -0.049 0.000 1.264 104 F CB -0.119 38.868 39.000 -0.022 0.000 1.001 104 F HN -0.150 nan 8.300 nan 0.000 0.479 105 L N -0.225 120.996 121.223 -0.002 0.000 2.093 105 L HA -0.164 4.255 4.340 0.132 0.000 0.208 105 L C 2.759 179.493 176.870 -0.227 0.000 1.085 105 L CA 1.016 55.786 54.840 -0.118 0.000 0.755 105 L CB -1.180 40.813 42.059 -0.109 0.000 0.904 105 L HN 0.223 nan 8.230 nan 0.000 0.435 106 A N -0.122 122.521 122.820 -0.294 0.000 1.969 106 A HA -0.192 4.208 4.320 0.132 0.000 0.218 106 A C 2.156 179.616 177.584 -0.207 0.000 1.169 106 A CA 1.517 53.387 52.037 -0.278 0.000 0.635 106 A CB -0.276 18.523 19.000 -0.334 0.000 0.810 106 A HN 0.430 nan 8.150 nan 0.000 0.445 107 E N 0.069 120.133 120.200 -0.226 0.000 2.051 107 E HA -0.021 4.408 4.350 0.132 0.000 0.189 107 E C 0.742 177.193 176.600 -0.248 0.000 0.979 107 E CA 0.535 56.804 56.400 -0.218 0.000 0.803 107 E CB 0.005 29.570 29.700 -0.225 0.000 0.761 107 E HN 0.493 nan 8.360 nan 0.000 0.451 111 L N 3.193 124.422 121.223 0.010 0.000 2.352 111 L HA 0.618 5.037 4.340 0.132 0.000 0.269 111 L C 1.101 177.999 176.870 0.047 0.000 1.034 111 L CA -0.997 53.885 54.840 0.070 0.000 0.806 111 L CB 1.605 43.768 42.059 0.173 0.000 1.244 111 L HN 0.840 nan 8.230 nan 0.000 0.447 112 T N -3.138 111.449 114.554 0.054 0.000 2.856 112 T HA 0.055 4.484 4.350 0.132 0.000 0.306 112 T C 0.872 175.620 174.700 0.079 0.000 1.062 112 T CA -0.366 61.762 62.100 0.047 0.000 1.083 112 T CB 0.853 69.740 68.868 0.031 0.000 0.984 112 T HN 0.685 nan 8.240 nan 0.000 0.542 113 E N 0.442 120.701 120.200 0.098 0.000 2.118 113 E HA -0.175 4.254 4.350 0.132 0.000 0.195 113 E C 2.228 178.861 176.600 0.055 0.000 0.992 113 E CA 1.361 57.865 56.400 0.172 0.000 0.804 113 E CB 0.051 29.904 29.700 0.256 0.000 0.741 113 E HN 0.671 nan 8.360 nan 0.000 0.458 114 E N 0.709 120.911 120.200 0.003 0.000 2.051 114 E HA -0.198 4.232 4.350 0.132 0.000 0.192 114 E C 1.973 178.526 176.600 -0.079 0.000 0.991 114 E CA 0.990 57.348 56.400 -0.070 0.000 0.799 114 E CB -0.167 29.498 29.700 -0.058 0.000 0.748 114 E HN 0.382 nan 8.360 nan 0.000 0.449 115 E N 0.887 121.077 120.200 -0.016 0.000 2.077 115 E HA -0.149 4.280 4.350 0.132 0.000 0.193 115 E C 2.059 178.709 176.600 0.083 0.000 0.989 115 E CA 1.103 57.504 56.400 0.003 0.000 0.800 115 E CB -0.115 29.651 29.700 0.110 0.000 0.746 115 E HN 0.218 nan 8.360 nan 0.000 0.452 116 A N 1.011 123.915 122.820 0.139 0.000 1.877 116 A HA -0.204 4.195 4.320 0.132 0.000 0.216 116 A C 2.469 180.082 177.584 0.049 0.000 1.186 116 A CA 2.216 54.373 52.037 0.200 0.000 0.620 116 A CB -1.165 17.973 19.000 0.229 0.000 0.822 116 A HN 0.420 nan 8.150 nan 0.000 0.443 117 T N -2.529 111.919 114.554 -0.177 0.000 2.915 117 T HA -0.095 4.335 4.350 0.132 0.000 0.269 117 T C 1.544 176.087 174.700 -0.260 0.000 1.071 117 T CA 1.336 63.187 62.100 -0.415 0.000 1.132 117 T CB -0.258 68.173 68.868 -0.728 0.000 0.878 117 T HN 0.422 nan 8.240 nan 0.000 0.479 118 E N 0.638 120.708 120.200 -0.216 0.000 2.110 118 E HA -0.000 4.429 4.350 0.132 0.000 0.193 118 E C 1.774 178.241 176.600 -0.222 0.000 0.988 118 E CA 0.910 57.161 56.400 -0.248 0.000 0.804 118 E CB -0.403 29.105 29.700 -0.321 0.000 0.745 118 E HN 0.654 nan 8.360 nan 0.000 0.458 119 F N 0.374 120.263 119.950 -0.101 0.000 2.113 119 F HA -0.173 4.434 4.527 0.132 0.000 0.297 119 F C 2.417 178.175 175.800 -0.069 0.000 1.103 119 F CA 0.431 58.382 58.000 -0.082 0.000 1.248 119 F CB -0.212 38.753 39.000 -0.058 0.000 0.999 119 F HN 0.040 nan 8.300 nan 0.000 0.475 120 L N 0.724 122.020 121.223 0.121 0.000 2.046 120 L HA -0.189 4.230 4.340 0.132 0.000 0.208 120 L C 2.086 178.954 176.870 -0.003 0.000 1.077 120 L CA 1.829 56.700 54.840 0.052 0.000 0.747 120 L CB -0.658 41.397 42.059 -0.007 0.000 0.896 120 L HN -0.034 nan 8.230 nan 0.000 0.432 121 K N -0.910 119.443 120.400 -0.078 0.000 2.063 121 K HA -0.229 4.171 4.320 0.132 0.000 0.208 121 K C 2.098 178.694 176.600 -0.007 0.000 1.048 121 K CA 1.981 58.226 56.287 -0.070 0.000 0.928 121 K CB -0.215 32.215 32.500 -0.117 0.000 0.713 121 K HN 0.525 nan 8.250 nan 0.000 0.442 122 Q N 0.402 120.206 119.800 0.008 0.000 2.079 122 Q HA -0.112 4.307 4.340 0.132 0.000 0.200 122 Q C 2.204 178.243 176.000 0.066 0.000 0.974 122 Q CA 1.250 57.080 55.803 0.044 0.000 0.840 122 Q CB -0.141 28.622 28.738 0.042 0.000 0.898 122 Q HN 0.340 nan 8.270 nan 0.000 0.430 123 I N 0.757 121.365 120.570 0.063 0.000 2.163 123 I HA -0.311 3.938 4.170 0.132 0.000 0.243 123 I C 2.201 178.339 176.117 0.036 0.000 1.085 123 I CA 1.185 62.511 61.300 0.043 0.000 1.347 123 I CB -0.298 37.729 38.000 0.045 0.000 1.044 123 I HN 0.191 nan 8.210 nan 0.000 0.408 124 L N 0.383 121.638 121.223 0.054 0.000 2.046 124 L HA -0.216 4.203 4.340 0.132 0.000 0.208 124 L C 2.319 179.231 176.870 0.070 0.000 1.077 124 L CA 1.177 56.053 54.840 0.059 0.000 0.747 124 L CB -0.811 41.293 42.059 0.076 0.000 0.896 124 L HN 0.326 nan 8.230 nan 0.000 0.432 125 N N 0.519 119.268 118.700 0.082 0.000 2.120 125 N HA -0.137 4.682 4.740 0.132 0.000 0.188 125 N C 1.869 177.417 175.510 0.063 0.000 1.024 125 N CA 1.583 54.721 53.050 0.146 0.000 0.852 125 N CB -0.670 37.931 38.487 0.190 0.000 1.003 125 N HN 0.360 nan 8.380 nan 0.000 0.424 126 G N 0.709 109.514 108.800 0.008 0.000 2.421 126 G HA2 -0.168 3.871 3.960 0.132 0.000 0.216 126 G HA3 -0.168 3.871 3.960 0.132 0.000 0.216 126 G C 1.683 176.557 174.900 -0.044 0.000 1.171 126 G CA 0.778 45.817 45.100 -0.100 0.000 0.775 126 G HN 0.210 nan 8.290 nan 0.000 0.543 127 V N -0.132 119.755 119.914 -0.045 0.000 2.427 127 V HA -0.154 4.045 4.120 0.132 0.000 0.248 127 V C 2.269 178.266 176.094 -0.161 0.000 1.051 127 V CA 1.513 63.713 62.300 -0.166 0.000 1.048 127 V CB -0.666 30.998 31.823 -0.265 0.000 0.666 127 V HN 0.457 nan 8.190 nan 0.000 0.456 128 Y N 0.367 120.586 120.300 -0.135 0.000 2.128 128 Y HA -0.338 4.292 4.550 0.133 0.000 0.284 128 Y C 2.463 178.361 175.900 -0.004 0.000 1.154 128 Y CA 1.878 59.951 58.100 -0.045 0.000 1.149 128 Y CB -0.766 37.702 38.460 0.014 0.000 0.976 128 Y HN 0.388 nan 8.280 nan 0.000 0.505 129 Y N 0.133 120.304 120.300 -0.215 0.000 2.097 129 Y HA -0.298 4.332 4.550 0.134 0.000 0.282 129 Y C 2.220 178.022 175.900 -0.164 0.000 1.152 129 Y CA 2.283 60.211 58.100 -0.288 0.000 1.136 129 Y CB -0.746 37.406 38.460 -0.513 0.000 0.975 129 Y HN 0.156 nan 8.280 nan 0.000 0.498 130 L N -0.724 120.446 121.223 -0.089 0.000 2.012 130 L HA -0.307 4.113 4.340 0.132 0.000 0.210 130 L C 2.529 179.398 176.870 -0.002 0.000 1.073 130 L CA 1.974 56.792 54.840 -0.037 0.000 0.748 130 L CB -0.927 41.246 42.059 0.189 0.000 0.891 130 L HN 0.391 nan 8.230 nan 0.000 0.431 131 H N -1.181 117.816 119.070 -0.122 0.000 2.421 131 H HA -0.109 4.528 4.556 0.136 0.000 0.298 131 H C 2.508 177.731 175.328 -0.174 0.000 1.087 131 H CA 0.873 56.855 56.048 -0.109 0.000 1.330 131 H CB 0.222 29.965 29.762 -0.031 0.000 1.388 131 H HN 0.302 nan 8.280 nan 0.000 0.526 132 S N 0.624 116.222 115.700 -0.170 0.000 2.400 132 S HA -0.088 4.461 4.470 0.132 0.000 0.232 132 S C 1.826 176.287 174.600 -0.233 0.000 1.025 132 S CA 0.742 58.780 58.200 -0.270 0.000 0.993 132 S CB -0.045 62.886 63.200 -0.449 0.000 0.808 132 S HN 0.311 nan 8.310 nan 0.000 0.478 133 L N 1.225 122.285 121.223 -0.272 0.000 2.629 133 L HA 0.173 4.593 4.340 0.132 0.000 0.230 133 L C 0.306 177.089 176.870 -0.144 0.000 1.151 133 L CA 0.015 54.717 54.840 -0.230 0.000 0.924 133 L CB -0.169 41.703 42.059 -0.312 0.000 1.137 133 L HN 0.143 nan 8.230 nan 0.000 0.457 134 Q N -0.168 119.558 119.800 -0.123 0.000 2.494 134 Q HA -0.191 4.228 4.340 0.132 0.000 0.266 134 Q C -0.217 175.727 176.000 -0.095 0.000 1.053 134 Q CA 1.068 56.804 55.803 -0.111 0.000 1.029 134 Q CB -2.000 26.678 28.738 -0.099 0.000 1.423 134 Q HN 0.496 nan 8.270 nan 0.000 0.516 135 I N 0.637 121.168 120.570 -0.064 0.000 2.304 135 I HA 0.428 4.677 4.170 0.132 0.000 0.291 135 I C 0.692 176.788 176.117 -0.034 0.000 1.018 135 I CA -0.370 60.921 61.300 -0.015 0.000 1.260 135 I CB 1.487 39.523 38.000 0.060 0.000 1.390 135 I HN 0.125 nan 8.210 nan 0.000 0.475 136 A N 5.503 128.190 122.820 -0.221 0.000 2.320 136 A HA 0.204 4.604 4.320 0.132 0.000 0.287 136 A C 0.897 178.243 177.584 -0.395 0.000 1.181 136 A CA -0.318 51.404 52.037 -0.525 0.000 0.831 136 A CB 0.175 18.380 19.000 -1.325 0.000 1.102 136 A HN 0.873 nan 8.150 nan 0.000 0.513 137 H N 2.457 121.373 119.070 -0.256 0.000 2.372 137 H HA -0.095 4.542 4.556 0.136 0.000 0.301 137 H C 0.035 175.350 175.328 -0.021 0.000 1.065 137 H CA 2.047 58.009 56.048 -0.143 0.000 1.364 137 H CB -0.039 29.627 29.762 -0.159 0.000 1.406 137 H HN 0.804 nan 8.280 nan 0.000 0.521 138 F N -0.176 119.884 119.950 0.184 0.000 2.871 138 F HA -0.218 4.381 4.527 0.120 0.000 0.326 138 F C 0.343 176.203 175.800 0.100 0.000 0.675 138 F CA 1.310 59.365 58.000 0.092 0.000 1.188 138 F CB -1.741 37.276 39.000 0.028 0.000 1.567 138 F HN 0.328 nan 8.300 nan 0.000 0.325 139 D N 0.378 121.035 120.400 0.428 0.000 2.914 139 D HA 0.292 5.011 4.640 0.132 0.000 0.349 139 D C -0.160 176.265 176.300 0.208 0.000 1.540 139 D CA -0.006 54.153 54.000 0.265 0.000 0.778 139 D CB 0.044 40.916 40.800 0.120 0.000 1.213 139 D HN 0.112 nan 8.370 nan 0.000 0.451 140 L N 1.939 123.224 121.223 0.102 0.000 2.418 140 L HA 0.300 4.720 4.340 0.132 0.000 0.274 140 L C 0.487 177.211 176.870 -0.242 0.000 1.135 140 L CA 0.462 55.198 54.840 -0.174 0.000 0.870 140 L CB 0.291 42.262 42.059 -0.147 0.000 1.154 140 L HN 0.071 nan 8.230 nan 0.000 0.462 141 K N 2.221 122.380 120.400 -0.401 0.000 2.642 141 K HA 0.383 4.783 4.320 0.132 0.000 0.290 141 K C -2.823 173.521 176.600 -0.427 0.000 1.006 141 K CA -1.523 54.277 56.287 -0.812 0.000 0.869 141 K CB 1.195 32.893 32.500 -1.336 0.000 1.499 141 K HN -0.121 nan 8.250 nan 0.000 0.403 142 P HA -0.255 nan 4.420 nan 0.000 0.219 142 P C 0.772 178.061 177.300 -0.017 0.000 1.146 142 P CA 1.626 64.688 63.100 -0.063 0.000 0.808 142 P CB 0.071 31.845 31.700 0.123 0.000 0.779 143 E N -0.393 119.756 120.200 -0.085 0.000 2.347 143 E HA -0.127 4.302 4.350 0.132 0.000 0.196 143 E C 0.966 177.522 176.600 -0.073 0.000 1.008 143 E CA 0.925 57.274 56.400 -0.084 0.000 0.852 143 E CB -0.954 28.601 29.700 -0.241 0.000 0.783 143 E HN 0.336 nan 8.360 nan 0.000 0.505 144 N N 0.362 118.997 118.700 -0.108 0.000 2.235 144 N HA 0.132 4.951 4.740 0.132 0.000 0.209 144 N C -0.805 174.657 175.510 -0.081 0.000 1.122 144 N CA -0.360 52.644 53.050 -0.077 0.000 0.845 144 N CB 0.508 38.948 38.487 -0.078 0.000 1.004 144 N HN 0.101 nan 8.380 nan 0.000 0.499 145 I N 1.615 122.141 120.570 -0.073 0.000 2.378 145 I HA 0.362 4.611 4.170 0.132 0.000 0.291 145 I C -0.218 175.886 176.117 -0.022 0.000 0.992 145 I CA -0.284 60.982 61.300 -0.056 0.000 1.154 145 I CB 1.250 39.195 38.000 -0.092 0.000 1.315 145 I HN -0.036 nan 8.210 nan 0.000 0.448 146 M N 6.231 125.835 119.600 0.007 0.000 2.528 146 M HA 0.494 5.053 4.480 0.132 0.000 0.321 146 M C -0.751 175.562 176.300 0.021 0.000 1.153 146 M CA -1.007 54.306 55.300 0.023 0.000 0.951 146 M CB 2.216 34.841 32.600 0.042 0.000 1.705 146 M HN 0.170 nan 8.290 nan 0.000 0.451 147 L N 2.060 123.293 121.223 0.016 0.000 2.307 147 L HA 0.365 4.784 4.340 0.132 0.000 0.282 147 L C 1.397 178.275 176.870 0.014 0.000 1.051 147 L CA 0.090 54.936 54.840 0.010 0.000 0.804 147 L CB 0.799 42.843 42.059 -0.025 0.000 1.197 147 L HN 0.696 nan 8.230 nan 0.000 0.431 148 L N 0.865 122.092 121.223 0.006 0.000 2.046 148 L HA -0.065 4.354 4.340 0.132 0.000 0.208 148 L C 0.163 177.034 176.870 0.002 0.000 1.077 148 L CA 1.361 56.202 54.840 0.001 0.000 0.747 148 L CB 0.039 42.092 42.059 -0.011 0.000 0.896 148 L HN 0.700 nan 8.230 nan 0.000 0.432 149 D N -1.663 118.736 120.400 -0.001 0.000 2.764 149 D HA 0.088 4.807 4.640 0.132 0.000 0.227 149 D C 0.401 176.715 176.300 0.023 0.000 1.347 149 D CA -0.457 53.550 54.000 0.011 0.000 0.953 149 D CB 1.337 42.137 40.800 0.001 0.000 1.476 149 D HN 0.078 nan 8.370 nan 0.000 0.585 150 R N 2.593 123.134 120.500 0.068 0.000 2.299 150 R HA 0.151 4.571 4.340 0.132 0.000 0.197 150 R C -0.304 176.107 176.300 0.186 0.000 0.971 150 R CA 0.354 56.542 56.100 0.147 0.000 1.030 150 R CB 0.035 30.488 30.300 0.255 0.000 0.932 150 R HN 0.051 nan 8.270 nan 0.000 0.477 151 N N 1.611 120.374 118.700 0.104 0.000 2.451 151 N HA 0.079 4.899 4.740 0.132 0.000 0.264 151 N C -0.525 175.018 175.510 0.055 0.000 1.167 151 N CA 0.121 53.222 53.050 0.085 0.000 0.898 151 N CB 1.473 39.993 38.487 0.056 0.000 1.176 151 N HN 0.196 nan 8.380 nan 0.000 0.507 152 V N -2.479 117.465 119.914 0.049 0.000 2.914 152 V HA 0.563 4.763 4.120 0.132 0.000 0.314 152 V C -1.831 174.270 176.094 0.012 0.000 1.084 152 V CA -1.702 60.606 62.300 0.013 0.000 0.963 152 V CB 2.481 34.293 31.823 -0.018 0.000 1.025 152 V HN -0.207 nan 8.190 nan 0.000 0.432 153 P HA 0.033 nan 4.420 nan 0.000 0.223 153 P C 0.175 177.432 177.300 -0.071 0.000 1.151 153 P CA 1.029 64.122 63.100 -0.012 0.000 0.787 153 P CB 0.178 31.865 31.700 -0.022 0.000 0.788 154 K N 0.245 120.573 120.400 -0.120 0.000 2.827 154 K HA 0.352 4.751 4.320 0.132 0.000 0.186 154 K C -2.763 173.687 176.600 -0.249 0.000 1.093 154 K CA -1.736 54.418 56.287 -0.221 0.000 0.993 154 K CB 1.260 33.650 32.500 -0.183 0.000 1.199 154 K HN 0.010 nan 8.250 nan 0.000 0.598 155 P HA 0.040 nan 4.420 nan 0.000 0.268 155 P C -0.491 176.688 177.300 -0.202 0.000 1.205 155 P CA -0.242 62.722 63.100 -0.226 0.000 0.771 155 P CB 0.597 32.145 31.700 -0.253 0.000 0.858 156 R N 2.578 123.016 120.500 -0.102 0.000 2.410 156 R HA 0.504 4.923 4.340 0.132 0.000 0.288 156 R C 0.298 176.595 176.300 -0.004 0.000 1.051 156 R CA -0.676 55.388 56.100 -0.059 0.000 1.021 156 R CB -0.040 30.232 30.300 -0.047 0.000 1.032 156 R HN 0.508 nan 8.270 nan 0.000 0.481 157 I N -2.158 118.430 120.570 0.030 0.000 2.846 157 I HA 0.593 4.842 4.170 0.132 0.000 0.307 157 I C -0.607 175.544 176.117 0.057 0.000 1.053 157 I CA -0.692 60.645 61.300 0.061 0.000 1.050 157 I CB 2.096 40.165 38.000 0.115 0.000 1.239 157 I HN 0.269 nan 8.210 nan 0.000 0.439 158 K N 4.261 124.696 120.400 0.058 0.000 2.443 158 K HA 0.606 5.006 4.320 0.132 0.000 0.252 158 K C -1.288 175.360 176.600 0.080 0.000 0.933 158 K CA -0.631 55.704 56.287 0.079 0.000 0.792 158 K CB 2.369 34.918 32.500 0.082 0.000 1.185 158 K HN 0.595 nan 8.250 nan 0.000 0.425 159 I N 5.257 125.889 120.570 0.103 0.000 2.471 159 I HA 0.147 4.397 4.170 0.132 0.000 0.286 159 I C 0.483 176.726 176.117 0.210 0.000 1.079 159 I CA -0.147 61.197 61.300 0.074 0.000 1.398 159 I CB 0.148 38.169 38.000 0.035 0.000 1.403 159 I HN 0.517 nan 8.210 nan 0.000 0.530 160 I N 2.033 122.680 120.570 0.129 0.000 3.264 160 I HA 0.655 4.904 4.170 0.132 0.000 0.309 160 I C -0.560 175.634 176.117 0.129 0.000 1.099 160 I CA -0.843 60.588 61.300 0.217 0.000 0.989 160 I CB 1.675 39.760 38.000 0.143 0.000 1.250 160 I HN 0.516 nan 8.210 nan 0.000 0.478 161 D N 1.015 121.517 120.400 0.170 0.000 3.830 161 D HA -0.215 4.505 4.640 0.132 0.000 0.247 161 D C -0.832 175.335 176.300 -0.222 0.000 1.073 161 D CA 0.622 54.652 54.000 0.049 0.000 1.116 161 D CB -0.887 39.926 40.800 0.022 0.000 0.909 161 D HN 0.570 nan 8.370 nan 0.000 0.418 162 F N 0.560 120.482 119.950 -0.046 0.000 2.660 162 F HA 0.370 4.973 4.527 0.126 0.000 0.297 162 F C 2.247 177.992 175.800 -0.092 0.000 1.132 162 F CA 0.252 58.172 58.000 -0.133 0.000 1.372 162 F CB 0.568 39.538 39.000 -0.050 0.000 1.003 162 F HN 0.380 nan 8.300 nan 0.000 0.524 163 G N -0.195 108.614 108.800 0.015 0.000 2.471 163 G HA2 -0.114 3.926 3.960 0.132 0.000 0.219 163 G HA3 -0.114 3.926 3.960 0.132 0.000 0.219 163 G C 1.404 176.344 174.900 0.067 0.000 1.125 163 G CA 0.537 45.669 45.100 0.053 0.000 0.775 163 G HN 0.407 nan 8.290 nan 0.000 0.548 164 L N 0.162 121.409 121.223 0.040 0.000 2.766 164 L HA 0.388 4.808 4.340 0.132 0.000 0.242 164 L C 1.490 178.565 176.870 0.342 0.000 1.136 164 L CA -0.424 54.523 54.840 0.179 0.000 0.933 164 L CB 0.253 42.408 42.059 0.160 0.000 1.241 164 L HN 0.159 nan 8.230 nan 0.000 0.522 165 A N -0.061 122.839 122.820 0.134 0.000 2.498 165 A HA 0.287 4.686 4.320 0.132 0.000 0.239 165 A C -0.777 176.946 177.584 0.232 0.000 1.068 165 A CA 0.473 52.611 52.037 0.169 0.000 0.766 165 A CB -0.164 18.935 19.000 0.164 0.000 1.003 165 A HN 0.343 nan 8.150 nan 0.000 0.497 166 H N 0.694 119.850 119.070 0.144 0.000 2.768 166 H HA 0.417 5.026 4.556 0.089 0.000 0.371 166 H C -0.502 174.861 175.328 0.058 0.000 1.151 166 H CA -0.754 55.390 56.048 0.159 0.000 1.165 166 H CB 1.322 31.276 29.762 0.321 0.000 1.722 166 H HN 0.521 nan 8.280 nan 0.000 0.543 167 K N 2.383 122.867 120.400 0.140 0.000 2.297 167 K HA 0.215 4.615 4.320 0.132 0.000 0.286 167 K C -0.372 176.285 176.600 0.096 0.000 1.053 167 K CA -0.302 56.024 56.287 0.065 0.000 0.940 167 K CB 0.782 33.295 32.500 0.021 0.000 1.019 167 K HN 0.465 nan 8.250 nan 0.000 0.475 168 I N 4.662 125.251 120.570 0.032 0.000 2.361 168 I HA 0.048 4.297 4.170 0.132 0.000 0.282 168 I C 0.542 176.642 176.117 -0.029 0.000 1.075 168 I CA -0.531 60.798 61.300 0.048 0.000 1.205 168 I CB 0.456 38.464 38.000 0.014 0.000 1.406 168 I HN 0.517 nan 8.210 nan 0.000 0.481 169 D N 2.951 123.297 120.400 -0.090 0.000 2.350 169 D HA -0.043 4.676 4.640 0.132 0.000 0.213 169 D C 0.824 176.853 176.300 -0.451 0.000 1.031 169 D CA 0.463 54.287 54.000 -0.293 0.000 0.861 169 D CB -0.097 40.463 40.800 -0.400 0.000 0.926 169 D HN 0.359 nan 8.370 nan 0.000 0.520 170 F N -0.064 119.896 119.950 0.016 0.000 2.668 170 F HA 0.464 5.051 4.527 0.100 0.000 0.301 170 F C 1.958 177.760 175.800 0.002 0.000 1.106 170 F CA -0.221 57.785 58.000 0.009 0.000 1.289 170 F CB 1.024 40.032 39.000 0.014 0.000 1.006 170 F HN 0.124 nan 8.300 nan 0.000 0.535 171 G N 1.339 110.206 108.800 0.112 0.000 2.328 171 G HA2 -0.377 3.662 3.960 0.132 0.000 0.256 171 G HA3 -0.377 3.662 3.960 0.132 0.000 0.256 171 G C 0.075 175.023 174.900 0.079 0.000 1.014 171 G CA 0.603 45.746 45.100 0.070 0.000 0.620 171 G HN 0.617 nan 8.290 nan 0.000 0.530 172 N N -0.464 118.313 118.700 0.127 0.000 2.610 172 N HA 0.621 5.440 4.740 0.132 0.000 0.264 172 N C -0.996 174.613 175.510 0.166 0.000 1.348 172 N CA -0.236 52.882 53.050 0.113 0.000 0.819 172 N CB 1.550 40.065 38.487 0.047 0.000 1.521 172 N HN 0.601 nan 8.380 nan 0.000 0.497 173 E N -0.713 119.587 120.200 0.167 0.000 2.336 173 E HA 0.440 4.869 4.350 0.132 0.000 0.267 173 E C -1.228 175.495 176.600 0.206 0.000 0.906 173 E CA -0.888 55.625 56.400 0.188 0.000 0.781 173 E CB 1.050 30.869 29.700 0.199 0.000 1.261 173 E HN 0.409 nan 8.360 nan 0.000 0.436 174 F N 1.237 121.183 119.950 -0.007 0.000 2.622 174 F HA 0.248 4.835 4.527 0.099 0.000 0.288 174 F C 0.144 175.915 175.800 -0.048 0.000 1.120 174 F CA -0.145 57.837 58.000 -0.031 0.000 1.423 174 F CB 0.264 39.251 39.000 -0.021 0.000 1.127 174 F HN 0.505 nan 8.300 nan 0.000 0.588 175 K N 2.043 122.417 120.400 -0.044 0.000 2.472 175 K HA -0.074 4.325 4.320 0.132 0.000 0.280 175 K C -0.281 176.200 176.600 -0.199 0.000 1.028 175 K CA -0.165 56.023 56.287 -0.165 0.000 1.045 175 K CB -0.011 32.446 32.500 -0.071 0.000 0.902 175 K HN 0.061 nan 8.250 nan 0.000 0.478 176 N N 3.290 121.894 118.700 -0.160 0.000 2.452 176 N HA 0.058 4.877 4.740 0.132 0.000 0.266 176 N C -1.024 174.403 175.510 -0.138 0.000 1.209 176 N CA -0.131 52.849 53.050 -0.117 0.000 0.929 176 N CB 0.206 38.765 38.487 0.121 0.000 1.063 176 N HN 0.543 nan 8.380 nan 0.000 0.472 177 I N 4.170 124.544 120.570 -0.327 0.000 2.503 177 I HA 0.200 4.449 4.170 0.132 0.000 0.277 177 I C -0.766 175.186 176.117 -0.276 0.000 1.078 177 I CA -0.588 60.521 61.300 -0.318 0.000 1.184 177 I CB 0.117 37.715 38.000 -0.671 0.000 1.353 177 I HN 0.403 nan 8.210 nan 0.000 0.490 178 F N 4.230 124.067 119.950 -0.189 0.000 2.390 178 F HA 0.588 5.191 4.527 0.127 0.000 0.361 178 F C 1.025 176.765 175.800 -0.099 0.000 1.124 178 F CA -0.252 57.636 58.000 -0.186 0.000 1.149 178 F CB 0.905 39.796 39.000 -0.181 0.000 1.160 178 F HN 0.353 nan 8.300 nan 0.000 0.501 179 G N 2.699 111.561 108.800 0.103 0.000 2.829 179 G HA2 0.206 4.245 3.960 0.132 0.000 0.173 179 G HA3 0.206 4.245 3.960 0.132 0.000 0.173 179 G C -0.589 174.447 174.900 0.226 0.000 1.476 179 G CA -0.446 44.743 45.100 0.150 0.000 1.072 179 G HN 0.423 nan 8.290 nan 0.000 0.577 180 T N 2.329 117.003 114.554 0.199 0.000 2.794 180 T HA 0.317 4.746 4.350 0.132 0.000 0.296 180 T C -1.484 173.358 174.700 0.236 0.000 0.949 180 T CA -0.717 61.517 62.100 0.222 0.000 1.101 180 T CB 1.837 70.874 68.868 0.282 0.000 0.905 180 T HN 0.094 nan 8.240 nan 0.000 0.516 181 P HA -0.151 nan 4.420 nan 0.000 0.216 181 P C 1.265 178.591 177.300 0.043 0.000 1.154 181 P CA 1.129 64.299 63.100 0.117 0.000 0.865 181 P CB 0.214 31.948 31.700 0.057 0.000 0.789 182 E N -2.400 117.794 120.200 -0.009 0.000 2.265 182 E HA -0.136 4.293 4.350 0.132 0.000 0.196 182 E C 0.974 177.328 176.600 -0.411 0.000 0.996 182 E CA 0.904 57.146 56.400 -0.263 0.000 0.832 182 E CB -0.330 29.041 29.700 -0.548 0.000 0.756 182 E HN 0.376 nan 8.360 nan 0.000 0.491 183 F N -0.745 119.294 119.950 0.148 0.000 2.728 183 F HA 0.104 4.710 4.527 0.130 0.000 0.314 183 F C 0.585 176.493 175.800 0.179 0.000 1.094 183 F CA -0.597 57.514 58.000 0.185 0.000 1.217 183 F CB 0.653 39.735 39.000 0.136 0.000 1.056 183 F HN -0.197 nan 8.300 nan 0.000 0.577 184 V N 0.021 120.023 119.914 0.147 0.000 2.686 184 V HA 0.735 4.934 4.120 0.132 0.000 0.295 184 V C 0.473 176.320 176.094 -0.412 0.000 1.055 184 V CA -1.447 60.785 62.300 -0.114 0.000 1.050 184 V CB 0.481 32.097 31.823 -0.346 0.000 0.984 184 V HN 0.114 nan 8.190 nan 0.000 0.482 185 A N 4.631 127.069 122.820 -0.636 0.000 2.366 185 A HA 0.553 4.952 4.320 0.132 0.000 0.249 185 A C -1.046 175.906 177.584 -1.054 0.000 1.084 185 A CA -1.055 50.197 52.037 -1.309 0.000 0.794 185 A CB -0.212 18.349 19.000 -0.733 0.000 1.034 185 A HN 0.793 nan 8.150 nan 0.000 0.491 186 P HA -0.211 nan 4.420 nan 0.000 0.216 186 P C 1.263 178.274 177.300 -0.483 0.000 1.150 186 P CA 1.711 64.385 63.100 -0.709 0.000 0.843 186 P CB 0.081 31.416 31.700 -0.608 0.000 0.787 187 E N -0.115 119.823 120.200 -0.436 0.000 2.204 187 E HA -0.137 4.292 4.350 0.132 0.000 0.194 187 E C 1.964 178.347 176.600 -0.361 0.000 0.989 187 E CA 1.082 57.305 56.400 -0.295 0.000 0.824 187 E CB -1.143 28.434 29.700 -0.204 0.000 0.756 187 E HN 0.292 nan 8.360 nan 0.000 0.477 188 I N 1.266 121.520 120.570 -0.526 0.000 2.202 188 I HA -0.216 4.033 4.170 0.132 0.000 0.242 188 I C 2.562 178.113 176.117 -0.944 0.000 1.091 188 I CA 0.752 61.586 61.300 -0.777 0.000 1.368 188 I CB -0.182 37.266 38.000 -0.919 0.000 1.058 188 I HN -0.058 nan 8.210 nan 0.000 0.410 189 V N 1.158 120.643 119.914 -0.714 0.000 2.392 189 V HA -0.291 3.908 4.120 0.132 0.000 0.249 189 V C 1.477 177.419 176.094 -0.253 0.000 1.059 189 V CA 2.199 64.258 62.300 -0.402 0.000 1.051 189 V CB -0.946 30.713 31.823 -0.273 0.000 0.658 189 V HN 0.477 nan 8.190 nan 0.000 0.455 190 N N -1.549 117.023 118.700 -0.213 0.000 2.398 190 N HA 0.096 4.915 4.740 0.132 0.000 0.188 190 N C -0.194 175.412 175.510 0.160 0.000 1.122 190 N CA -0.051 53.000 53.050 0.002 0.000 0.866 190 N CB -0.014 38.450 38.487 -0.039 0.000 0.970 190 N HN 0.516 nan 8.380 nan 0.000 0.462 191 Y N -0.431 119.857 120.300 -0.020 0.000 3.589 191 Y HA -0.287 4.336 4.550 0.122 0.000 0.218 191 Y C -0.049 175.931 175.900 0.133 0.000 1.234 191 Y CA 0.230 58.346 58.100 0.027 0.000 1.576 191 Y CB -2.495 35.993 38.460 0.047 0.000 1.487 191 Y HN 0.225 nan 8.280 nan 0.000 0.616 192 E N 0.338 120.623 120.200 0.142 0.000 2.280 192 E HA 0.356 4.786 4.350 0.132 0.000 0.261 192 E C -2.202 174.483 176.600 0.143 0.000 1.088 192 E CA -2.168 54.313 56.400 0.136 0.000 0.915 192 E CB 0.566 30.263 29.700 -0.005 0.000 1.141 192 E HN -0.102 nan 8.360 nan 0.000 0.433 193 P HA -0.004 nan 4.420 nan 0.000 0.266 193 P C -1.000 176.308 177.300 0.013 0.000 1.195 193 P CA 0.601 63.707 63.100 0.011 0.000 0.768 193 P CB 0.413 32.006 31.700 -0.179 0.000 0.838 194 L N 2.019 123.271 121.223 0.047 0.000 2.342 194 L HA 0.835 5.254 4.340 0.132 0.000 0.271 194 L C 0.840 177.819 176.870 0.183 0.000 1.008 194 L CA -0.404 54.470 54.840 0.056 0.000 0.818 194 L CB 2.227 44.223 42.059 -0.105 0.000 1.296 194 L HN 0.494 nan 8.230 nan 0.000 0.427 195 G N 0.675 109.593 108.800 0.196 0.000 3.021 195 G HA2 0.452 4.491 3.960 0.132 0.000 0.290 195 G HA3 0.452 4.491 3.960 0.132 0.000 0.290 195 G C 0.366 175.282 174.900 0.027 0.000 1.291 195 G CA -0.721 44.451 45.100 0.121 0.000 0.834 195 G HN 0.486 nan 8.290 nan 0.000 0.564 196 L N 0.221 121.356 121.223 -0.147 0.000 2.191 196 L HA -0.034 4.385 4.340 0.132 0.000 0.212 196 L C 2.544 179.357 176.870 -0.095 0.000 1.103 196 L CA 0.933 55.544 54.840 -0.382 0.000 0.769 196 L CB -0.156 41.503 42.059 -0.666 0.000 0.908 196 L HN 0.418 nan 8.230 nan 0.000 0.438 197 E N 0.460 120.671 120.200 0.018 0.000 2.268 197 E HA -0.161 4.268 4.350 0.132 0.000 0.195 197 E C 2.300 178.993 176.600 0.155 0.000 0.995 197 E CA 1.077 57.539 56.400 0.105 0.000 0.836 197 E CB -0.051 29.700 29.700 0.084 0.000 0.763 197 E HN 0.492 nan 8.360 nan 0.000 0.491 198 A N 1.831 124.743 122.820 0.154 0.000 1.908 198 A HA -0.221 4.178 4.320 0.132 0.000 0.218 198 A C 1.786 179.520 177.584 0.250 0.000 1.181 198 A CA 1.783 53.933 52.037 0.189 0.000 0.627 198 A CB -0.330 18.846 19.000 0.293 0.000 0.818 198 A HN 0.072 nan 8.150 nan 0.000 0.445 199 D N -0.554 119.986 120.400 0.233 0.000 2.144 199 D HA -0.133 4.586 4.640 0.132 0.000 0.199 199 D C 1.921 178.352 176.300 0.219 0.000 0.984 199 D CA 1.152 55.292 54.000 0.233 0.000 0.834 199 D CB -0.272 40.694 40.800 0.276 0.000 0.955 199 D HN 0.293 nan 8.370 nan 0.000 0.465 200 M N -0.582 119.158 119.600 0.232 0.000 2.175 200 M HA -0.115 4.444 4.480 0.132 0.000 0.264 200 M C 2.104 178.506 176.300 0.170 0.000 1.063 200 M CA 0.683 56.083 55.300 0.166 0.000 1.119 200 M CB -1.201 31.487 32.600 0.146 0.000 1.377 200 M HN 0.312 nan 8.290 nan 0.000 0.415 201 W N 1.457 122.781 121.300 0.040 0.000 2.355 201 W HA -0.168 4.574 4.660 0.137 0.000 0.309 201 W C 1.994 178.552 176.519 0.064 0.000 1.206 201 W CA 1.869 59.228 57.345 0.023 0.000 1.284 201 W CB -0.591 28.864 29.460 -0.007 0.000 1.145 201 W HN 0.215 nan 8.180 nan 0.000 0.502 202 S N 1.316 117.259 115.700 0.405 0.000 2.383 202 S HA -0.207 4.342 4.470 0.132 0.000 0.229 202 S C 1.859 176.583 174.600 0.207 0.000 1.030 202 S CA 1.755 60.163 58.200 0.347 0.000 1.002 202 S CB -0.565 62.818 63.200 0.305 0.000 0.829 202 S HN 0.275 nan 8.310 nan 0.000 0.467 203 I N 1.533 122.189 120.570 0.144 0.000 2.208 203 I HA -0.170 4.080 4.170 0.132 0.000 0.245 203 I C 2.687 178.878 176.117 0.122 0.000 1.097 203 I CA 1.166 62.544 61.300 0.129 0.000 1.363 203 I CB -0.861 37.211 38.000 0.120 0.000 1.051 203 I HN 0.376 nan 8.210 nan 0.000 0.413 204 G N 0.460 109.254 108.800 -0.009 0.000 2.440 204 G HA2 -0.188 3.851 3.960 0.132 0.000 0.218 204 G HA3 -0.188 3.851 3.960 0.132 0.000 0.218 204 G C 1.696 176.553 174.900 -0.072 0.000 1.154 204 G CA 0.957 45.993 45.100 -0.106 0.000 0.767 204 G HN 0.254 nan 8.290 nan 0.000 0.552 205 V N 1.139 120.998 119.914 -0.092 0.000 2.307 205 V HA -0.135 4.065 4.120 0.132 0.000 0.245 205 V C 2.784 179.001 176.094 0.207 0.000 1.045 205 V CA 1.521 63.819 62.300 -0.003 0.000 1.024 205 V CB -0.448 31.424 31.823 0.082 0.000 0.651 205 V HN 0.385 nan 8.190 nan 0.000 0.449 206 I N 0.240 120.983 120.570 0.287 0.000 2.151 206 I HA -0.300 3.950 4.170 0.132 0.000 0.243 206 I C 2.558 178.825 176.117 0.249 0.000 1.080 206 I CA 2.096 63.563 61.300 0.278 0.000 1.339 206 I CB -0.707 37.404 38.000 0.185 0.000 1.039 206 I HN 0.342 nan 8.210 nan 0.000 0.409 207 T N -0.305 114.409 114.554 0.266 0.000 2.746 207 T HA -0.255 4.174 4.350 0.132 0.000 0.267 207 T C 1.770 176.659 174.700 0.315 0.000 1.039 207 T CA 1.505 63.794 62.100 0.315 0.000 1.142 207 T CB -0.505 68.620 68.868 0.428 0.000 0.866 207 T HN 0.327 nan 8.240 nan 0.000 0.444 208 Y N 1.639 122.044 120.300 0.176 0.000 2.128 208 Y HA -0.154 4.475 4.550 0.133 0.000 0.284 208 Y C 2.047 178.064 175.900 0.195 0.000 1.154 208 Y CA 1.007 59.249 58.100 0.237 0.000 1.149 208 Y CB -0.521 37.974 38.460 0.059 0.000 0.976 208 Y HN 0.182 nan 8.280 nan 0.000 0.505 209 I N -0.525 120.275 120.570 0.383 0.000 2.226 209 I HA -0.344 3.906 4.170 0.132 0.000 0.245 209 I C 2.342 178.519 176.117 0.100 0.000 1.100 209 I CA 1.254 62.691 61.300 0.228 0.000 1.374 209 I CB -0.472 37.672 38.000 0.241 0.000 1.057 209 I HN 0.248 nan 8.210 nan 0.000 0.413 210 L N 0.106 121.406 121.223 0.128 0.000 2.079 210 L HA -0.228 4.191 4.340 0.132 0.000 0.210 210 L C 2.397 179.297 176.870 0.049 0.000 1.081 210 L CA 1.432 56.329 54.840 0.095 0.000 0.752 210 L CB -0.405 41.745 42.059 0.151 0.000 0.896 210 L HN 0.303 nan 8.230 nan 0.000 0.433 211 L N -1.311 119.929 121.223 0.029 0.000 2.341 211 L HA -0.044 4.375 4.340 0.132 0.000 0.214 211 L C 2.340 179.009 176.870 -0.335 0.000 1.115 211 L CA 1.027 55.818 54.840 -0.081 0.000 0.820 211 L CB -0.132 41.925 42.059 -0.004 0.000 0.944 211 L HN 0.335 nan 8.230 nan 0.000 0.452 212 S N -2.239 113.216 115.700 -0.407 0.000 2.593 212 S HA 0.236 4.785 4.470 0.132 0.000 0.235 212 S C 1.531 175.818 174.600 -0.522 0.000 1.059 212 S CA 0.440 58.257 58.200 -0.639 0.000 0.953 212 S CB 1.012 63.689 63.200 -0.872 0.000 0.897 212 S HN 0.355 nan 8.310 nan 0.000 0.507 213 G N 1.274 109.900 108.800 -0.290 0.000 2.168 213 G HA2 -0.046 3.994 3.960 0.132 0.000 0.263 213 G HA3 -0.046 3.994 3.960 0.132 0.000 0.263 213 G C 0.187 174.958 174.900 -0.215 0.000 0.977 213 G CA 0.190 45.153 45.100 -0.230 0.000 0.659 213 G HN 1.449 nan 8.290 nan 0.000 0.533 214 A N -0.648 122.054 122.820 -0.197 0.000 2.374 214 A HA 0.863 5.262 4.320 0.132 0.000 0.317 214 A C 0.181 177.874 177.584 0.182 0.000 1.094 214 A CA 0.572 52.584 52.037 -0.041 0.000 0.765 214 A CB 1.711 20.646 19.000 -0.108 0.000 1.268 214 A HN 1.316 nan 8.150 nan 0.000 0.438 215 S N 1.978 117.733 115.700 0.091 0.000 2.452 215 S HA 0.472 5.022 4.470 0.132 0.000 0.284 215 S C -1.228 173.249 174.600 -0.204 0.000 1.171 215 S CA -1.489 56.693 58.200 -0.029 0.000 1.064 215 S CB 0.701 63.870 63.200 -0.052 0.000 0.967 215 S HN 0.549 nan 8.310 nan 0.000 0.484 216 P HA 0.035 nan 4.420 nan 0.000 0.222 216 P C 0.374 177.144 177.300 -0.883 0.000 1.153 216 P CA 0.982 63.390 63.100 -1.153 0.000 0.798 216 P CB 0.036 30.486 31.700 -2.083 0.000 0.796 217 F N -1.484 118.330 119.950 -0.226 0.000 2.682 217 F HA 0.258 4.866 4.527 0.135 0.000 0.308 217 F C 1.037 176.795 175.800 -0.069 0.000 1.093 217 F CA -0.823 57.116 58.000 -0.102 0.000 1.244 217 F CB -0.451 38.512 39.000 -0.062 0.000 1.052 217 F HN -0.223 nan 8.300 nan 0.000 0.573 218 L N 1.551 122.796 121.223 0.037 0.000 2.534 218 L HA 0.432 4.852 4.340 0.132 0.000 0.271 218 L C 0.613 177.513 176.870 0.049 0.000 1.178 218 L CA 0.166 55.027 54.840 0.035 0.000 0.907 218 L CB -0.218 41.847 42.059 0.011 0.000 1.164 218 L HN 0.158 nan 8.230 nan 0.000 0.482 219 G N 2.991 111.823 108.800 0.052 0.000 2.642 219 G HA2 0.236 4.275 3.960 0.132 0.000 0.291 219 G HA3 0.236 4.275 3.960 0.132 0.000 0.291 219 G C 0.088 175.012 174.900 0.039 0.000 1.345 219 G CA -0.292 44.836 45.100 0.047 0.000 1.043 219 G HN 0.628 nan 8.290 nan 0.000 0.528 220 D N -0.793 119.629 120.400 0.036 0.000 2.323 220 D HA 0.085 4.804 4.640 0.132 0.000 0.209 220 D C 1.435 177.753 176.300 0.030 0.000 0.973 220 D CA 1.143 55.163 54.000 0.033 0.000 0.874 220 D CB 0.342 41.160 40.800 0.031 0.000 0.930 220 D HN 0.470 nan 8.370 nan 0.000 0.521 221 T N -3.553 111.018 114.554 0.028 0.000 2.901 221 T HA 0.359 4.789 4.350 0.132 0.000 0.293 221 T C 0.916 175.626 174.700 0.017 0.000 1.084 221 T CA -0.814 61.300 62.100 0.023 0.000 1.008 221 T CB 2.578 71.460 68.868 0.023 0.000 1.170 221 T HN -0.322 nan 8.240 nan 0.000 0.509 222 K N -0.065 120.340 120.400 0.007 0.000 2.057 222 K HA -0.140 4.259 4.320 0.132 0.000 0.207 222 K C 2.323 178.907 176.600 -0.026 0.000 1.049 222 K CA 1.265 57.544 56.287 -0.014 0.000 0.931 222 K CB -0.116 32.359 32.500 -0.040 0.000 0.714 222 K HN 0.579 nan 8.250 nan 0.000 0.440 223 Q N 1.561 121.348 119.800 -0.021 0.000 2.084 223 Q HA -0.215 4.205 4.340 0.132 0.000 0.202 223 Q C 1.550 177.551 176.000 0.001 0.000 0.978 223 Q CA 1.712 57.505 55.803 -0.018 0.000 0.844 223 Q CB 0.089 28.830 28.738 0.005 0.000 0.898 223 Q HN 0.397 nan 8.270 nan 0.000 0.426 224 E N -0.638 119.571 120.200 0.014 0.000 2.110 224 E HA -0.120 4.309 4.350 0.132 0.000 0.193 224 E C 2.010 178.630 176.600 0.034 0.000 0.988 224 E CA 1.609 58.024 56.400 0.025 0.000 0.804 224 E CB 0.012 29.730 29.700 0.030 0.000 0.745 224 E HN 0.367 nan 8.360 nan 0.000 0.458 225 T N 1.574 116.146 114.554 0.031 0.000 2.684 225 T HA -0.156 4.273 4.350 0.132 0.000 0.267 225 T C 1.943 176.653 174.700 0.016 0.000 1.036 225 T CA 0.968 63.094 62.100 0.044 0.000 1.148 225 T CB -0.255 68.633 68.868 0.032 0.000 0.863 225 T HN 0.087 nan 8.240 nan 0.000 0.436 226 L N 0.760 121.979 121.223 -0.007 0.000 2.046 226 L HA -0.111 4.308 4.340 0.132 0.000 0.208 226 L C 3.054 179.897 176.870 -0.044 0.000 1.077 226 L CA 1.262 56.083 54.840 -0.032 0.000 0.747 226 L CB -0.710 41.343 42.059 -0.011 0.000 0.896 226 L HN 0.246 nan 8.230 nan 0.000 0.432 227 A N 0.315 123.128 122.820 -0.010 0.000 1.902 227 A HA -0.238 4.161 4.320 0.132 0.000 0.217 227 A C 2.026 179.615 177.584 0.009 0.000 1.181 227 A CA 2.154 54.190 52.037 -0.002 0.000 0.623 227 A CB -0.836 18.174 19.000 0.016 0.000 0.818 227 A HN 0.537 nan 8.150 nan 0.000 0.443 228 N N -0.309 118.418 118.700 0.045 0.000 2.120 228 N HA -0.121 4.698 4.740 0.132 0.000 0.188 228 N C 1.605 177.161 175.510 0.076 0.000 1.024 228 N CA 1.312 54.441 53.050 0.130 0.000 0.852 228 N CB -0.233 38.390 38.487 0.228 0.000 1.003 228 N HN 0.261 nan 8.380 nan 0.000 0.424 229 V N 0.446 120.265 119.914 -0.158 0.000 2.255 229 V HA -0.249 3.950 4.120 0.132 0.000 0.247 229 V C 2.423 178.311 176.094 -0.343 0.000 1.051 229 V CA 1.740 63.710 62.300 -0.550 0.000 1.018 229 V CB -0.646 30.868 31.823 -0.515 0.000 0.641 229 V HN 0.332 nan 8.190 nan 0.000 0.445 230 S N -0.232 115.334 115.700 -0.223 0.000 2.383 230 S HA -0.153 4.396 4.470 0.132 0.000 0.229 230 S C 1.865 176.419 174.600 -0.075 0.000 1.030 230 S CA 1.516 59.612 58.200 -0.174 0.000 1.002 230 S CB -0.291 62.840 63.200 -0.115 0.000 0.829 230 S HN 0.628 nan 8.310 nan 0.000 0.467 231 A N 0.042 122.857 122.820 -0.010 0.000 2.251 231 A HA 0.437 4.836 4.320 0.132 0.000 0.209 231 A C 1.032 178.692 177.584 0.127 0.000 1.187 231 A CA 0.546 52.612 52.037 0.049 0.000 0.823 231 A CB -0.334 18.699 19.000 0.054 0.000 0.846 231 A HN 0.919 nan 8.150 nan 0.000 0.486 232 V N -0.298 119.737 119.914 0.203 0.000 5.616 232 V HA -0.253 3.947 4.120 0.132 0.000 0.301 232 V C 0.335 176.716 176.094 0.478 0.000 0.564 232 V CA 1.265 63.844 62.300 0.465 0.000 0.653 232 V CB -2.651 29.415 31.823 0.406 0.000 0.372 232 V HN 0.846 nan 8.190 nan 0.000 1.029 233 N N 1.669 120.653 118.700 0.474 0.000 2.968 233 N HA 0.487 5.306 4.740 0.132 0.000 0.271 233 N C -0.514 175.134 175.510 0.230 0.000 1.174 233 N CA -0.480 52.731 53.050 0.267 0.000 1.096 233 N CB 0.223 38.829 38.487 0.198 0.000 1.403 233 N HN 0.782 nan 8.380 nan 0.000 0.522 234 Y N 0.058 120.283 120.300 -0.125 0.000 2.609 234 Y HA 0.621 5.251 4.550 0.133 0.000 0.342 234 Y C -1.168 174.509 175.900 -0.371 0.000 1.058 234 Y CA -1.245 56.569 58.100 -0.477 0.000 1.055 234 Y CB 1.019 38.818 38.460 -1.102 0.000 1.292 234 Y HN 0.295 nan 8.280 nan 0.000 0.476 235 E N 1.254 121.147 120.200 -0.512 0.000 2.430 235 E HA 0.415 4.845 4.350 0.132 0.000 0.279 235 E C -2.070 174.353 176.600 -0.294 0.000 1.003 235 E CA -0.987 55.078 56.400 -0.559 0.000 0.801 235 E CB 1.815 31.343 29.700 -0.287 0.000 1.313 235 E HN 0.469 nan 8.360 nan 0.000 0.459 236 F N 1.852 121.732 119.950 -0.117 0.000 2.423 236 F HA 0.203 4.810 4.527 0.132 0.000 0.356 236 F C 0.444 176.253 175.800 0.014 0.000 1.170 236 F CA -0.517 57.326 58.000 -0.263 0.000 1.163 236 F CB 0.426 39.086 39.000 -0.566 0.000 1.318 236 F HN 0.191 nan 8.300 nan 0.000 0.569 237 E N 2.687 123.113 120.200 0.377 0.000 2.480 237 E HA -0.076 4.353 4.350 0.132 0.000 0.258 237 E C 0.779 177.508 176.600 0.216 0.000 0.984 237 E CA 0.239 56.764 56.400 0.207 0.000 0.930 237 E CB 0.489 30.212 29.700 0.039 0.000 0.936 237 E HN 0.529 nan 8.360 nan 0.000 0.466 238 D N 2.740 123.192 120.400 0.086 0.000 2.158 238 D HA -0.216 4.503 4.640 0.132 0.000 0.197 238 D C 1.527 177.838 176.300 0.018 0.000 0.995 238 D CA 1.212 55.254 54.000 0.069 0.000 0.846 238 D CB 0.116 40.928 40.800 0.019 0.000 0.941 238 D HN 0.638 nan 8.370 nan 0.000 0.456 239 E N -0.871 119.261 120.200 -0.114 0.000 2.118 239 E HA -0.213 4.217 4.350 0.132 0.000 0.195 239 E C 1.393 177.940 176.600 -0.087 0.000 0.992 239 E CA 1.012 57.303 56.400 -0.181 0.000 0.804 239 E CB 0.057 29.528 29.700 -0.381 0.000 0.741 239 E HN 0.335 nan 8.360 nan 0.000 0.458 240 Y N -1.923 118.373 120.300 -0.006 0.000 2.436 240 Y HA 0.111 4.741 4.550 0.132 0.000 0.288 240 Y C 1.251 176.928 175.900 -0.371 0.000 1.112 240 Y CA 0.298 58.264 58.100 -0.224 0.000 1.220 240 Y CB 0.081 38.336 38.460 -0.341 0.000 1.073 240 Y HN 0.045 nan 8.280 nan 0.000 0.552 241 F N -0.978 119.028 119.950 0.093 0.000 2.706 241 F HA 0.114 4.720 4.527 0.132 0.000 0.313 241 F C 2.207 177.988 175.800 -0.033 0.000 1.096 241 F CA 0.271 58.274 58.000 0.005 0.000 1.219 241 F CB -0.120 38.874 39.000 -0.010 0.000 1.051 241 F HN -0.073 nan 8.300 nan 0.000 0.568 242 S N -0.017 115.755 115.700 0.122 0.000 2.419 242 S HA -0.187 4.362 4.470 0.132 0.000 0.235 242 S C 1.242 175.861 174.600 0.032 0.000 1.019 242 S CA 1.469 59.705 58.200 0.060 0.000 0.982 242 S CB -0.353 62.867 63.200 0.032 0.000 0.789 242 S HN 0.414 nan 8.310 nan 0.000 0.490 243 N N 1.036 119.751 118.700 0.024 0.000 2.234 243 N HA 0.161 4.981 4.740 0.132 0.000 0.227 243 N C -0.794 174.723 175.510 0.011 0.000 1.151 243 N CA 0.077 53.133 53.050 0.011 0.000 0.865 243 N CB 0.975 39.465 38.487 0.005 0.000 1.066 243 N HN 0.338 nan 8.380 nan 0.000 0.515 244 T N 0.992 115.560 114.554 0.022 0.000 2.889 244 T HA 0.156 4.585 4.350 0.132 0.000 0.291 244 T C 0.808 175.495 174.700 -0.021 0.000 0.995 244 T CA -0.405 61.707 62.100 0.019 0.000 1.092 244 T CB 1.433 70.356 68.868 0.092 0.000 0.954 244 T HN 0.162 nan 8.240 nan 0.000 0.506 245 S N 1.762 117.445 115.700 -0.029 0.000 2.579 245 S HA 0.348 4.897 4.470 0.132 0.000 0.275 245 S C 1.624 176.139 174.600 -0.142 0.000 1.345 245 S CA -0.364 57.807 58.200 -0.048 0.000 1.031 245 S CB 0.731 63.943 63.200 0.020 0.000 0.892 245 S HN 0.795 nan 8.310 nan 0.000 0.529 246 A N 2.491 125.245 122.820 -0.111 0.000 1.969 246 A HA 0.058 4.458 4.320 0.132 0.000 0.218 246 A C 2.098 179.585 177.584 -0.161 0.000 1.169 246 A CA 0.968 52.917 52.037 -0.147 0.000 0.635 246 A CB -0.839 18.110 19.000 -0.084 0.000 0.810 246 A HN 0.879 nan 8.150 nan 0.000 0.445 247 L N -0.956 120.200 121.223 -0.112 0.000 2.093 247 L HA -0.192 4.228 4.340 0.132 0.000 0.208 247 L C 3.074 179.721 176.870 -0.371 0.000 1.085 247 L CA 0.953 55.756 54.840 -0.062 0.000 0.755 247 L CB -0.430 41.700 42.059 0.119 0.000 0.904 247 L HN 0.472 nan 8.230 nan 0.000 0.435 248 A N 0.190 122.522 122.820 -0.814 0.000 1.877 248 A HA -0.237 4.162 4.320 0.132 0.000 0.216 248 A C 2.266 179.403 177.584 -0.745 0.000 1.186 248 A CA 1.726 52.885 52.037 -1.462 0.000 0.620 248 A CB -0.321 18.003 19.000 -1.128 0.000 0.822 248 A HN 0.317 nan 8.150 nan 0.000 0.443 249 K N -0.367 119.687 120.400 -0.575 0.000 2.097 249 K HA -0.166 4.233 4.320 0.132 0.000 0.206 249 K C 1.885 178.325 176.600 -0.266 0.000 1.049 249 K CA 1.315 57.196 56.287 -0.677 0.000 0.933 249 K CB -0.234 31.668 32.500 -0.996 0.000 0.717 249 K HN 0.610 nan 8.250 nan 0.000 0.442 250 D N 0.506 120.819 120.400 -0.145 0.000 2.123 250 D HA -0.200 4.520 4.640 0.132 0.000 0.196 250 D C 1.810 178.177 176.300 0.112 0.000 0.992 250 D CA 1.051 55.086 54.000 0.058 0.000 0.833 250 D CB 0.002 40.893 40.800 0.152 0.000 0.954 250 D HN 0.121 nan 8.370 nan 0.000 0.455 251 F N 1.345 121.167 119.950 -0.214 0.000 2.095 251 F HA -0.172 4.435 4.527 0.133 0.000 0.298 251 F C 2.357 178.051 175.800 -0.176 0.000 1.104 251 F CA 1.372 59.107 58.000 -0.442 0.000 1.232 251 F CB -0.277 38.395 39.000 -0.546 0.000 0.987 251 F HN -0.083 nan 8.300 nan 0.000 0.475 252 I N -0.000 120.591 120.570 0.035 0.000 2.226 252 I HA -0.291 3.958 4.170 0.132 0.000 0.245 252 I C 2.620 178.743 176.117 0.009 0.000 1.100 252 I CA 1.393 62.720 61.300 0.044 0.000 1.374 252 I CB -0.543 37.614 38.000 0.261 0.000 1.057 252 I HN 0.074 nan 8.210 nan 0.000 0.413 253 R N 0.940 121.534 120.500 0.157 0.000 2.152 253 R HA -0.114 4.305 4.340 0.132 0.000 0.232 253 R C 2.147 178.487 176.300 0.066 0.000 1.117 253 R CA 1.181 57.393 56.100 0.186 0.000 0.981 253 R CB -0.005 30.438 30.300 0.239 0.000 0.870 253 R HN 0.340 nan 8.270 nan 0.000 0.451 254 R N -0.437 120.056 120.500 -0.012 0.000 2.297 254 R HA 0.061 4.480 4.340 0.132 0.000 0.197 254 R C 1.707 177.954 176.300 -0.089 0.000 0.943 254 R CA 0.362 56.446 56.100 -0.027 0.000 1.038 254 R CB 0.269 30.570 30.300 0.001 0.000 0.957 254 R HN 0.253 nan 8.270 nan 0.000 0.484 255 L N 0.007 121.122 121.223 -0.180 0.000 2.388 255 L HA 0.128 4.548 4.340 0.132 0.000 0.209 255 L C 0.959 177.728 176.870 -0.168 0.000 1.061 255 L CA 0.260 54.991 54.840 -0.182 0.000 0.834 255 L CB 0.206 42.085 42.059 -0.299 0.000 1.029 255 L HN 0.071 nan 8.230 nan 0.000 0.473 256 L N 1.826 122.867 121.223 -0.302 0.000 2.583 256 L HA 0.195 4.614 4.340 0.132 0.000 0.239 256 L C -0.818 176.059 176.870 0.011 0.000 1.347 256 L CA -0.252 54.249 54.840 -0.565 0.000 1.246 256 L CB -0.102 41.440 42.059 -0.862 0.000 1.496 256 L HN -0.058 nan 8.230 nan 0.000 0.413 257 V N 0.807 120.882 119.914 0.268 0.000 2.448 257 V HA 0.131 4.331 4.120 0.132 0.000 0.295 257 V C 1.050 177.371 176.094 0.379 0.000 1.025 257 V CA -0.743 61.732 62.300 0.291 0.000 0.859 257 V CB 2.221 34.143 31.823 0.166 0.000 0.988 257 V HN 0.454 nan 8.190 nan 0.000 0.431 258 K N 2.733 123.295 120.400 0.270 0.000 2.009 258 K HA -0.152 4.247 4.320 0.132 0.000 0.210 258 K C 0.871 177.489 176.600 0.030 0.000 1.049 258 K CA 1.647 57.998 56.287 0.105 0.000 0.929 258 K CB 0.055 32.592 32.500 0.061 0.000 0.714 258 K HN 0.758 nan 8.250 nan 0.000 0.440 259 D N 0.456 120.887 120.400 0.053 0.000 2.338 259 D HA 0.037 4.757 4.640 0.132 0.000 0.255 259 D C -1.861 174.464 176.300 0.043 0.000 1.237 259 D CA -2.328 51.688 54.000 0.027 0.000 0.883 259 D CB 1.483 42.301 40.800 0.031 0.000 1.087 259 D HN 0.053 nan 8.370 nan 0.000 0.485 260 P HA -0.107 nan 4.420 nan 0.000 0.222 260 P C 0.851 178.178 177.300 0.045 0.000 1.147 260 P CA 0.961 64.085 63.100 0.040 0.000 0.790 260 P CB 0.283 31.992 31.700 0.015 0.000 0.780 261 K N 0.101 120.520 120.400 0.031 0.000 2.283 261 K HA -0.058 4.341 4.320 0.132 0.000 0.202 261 K C 1.739 178.364 176.600 0.041 0.000 1.048 261 K CA 0.977 57.284 56.287 0.032 0.000 0.948 261 K CB -0.082 32.430 32.500 0.021 0.000 0.742 261 K HN 0.242 nan 8.250 nan 0.000 0.458 262 K N 0.359 120.788 120.400 0.049 0.000 2.361 262 K HA 0.055 4.454 4.320 0.132 0.000 0.194 262 K C 0.705 177.343 176.600 0.064 0.000 1.032 262 K CA -0.162 56.157 56.287 0.054 0.000 1.048 262 K CB 0.458 32.991 32.500 0.054 0.000 0.842 262 K HN 0.005 nan 8.250 nan 0.000 0.526 263 R N 1.457 122.002 120.500 0.074 0.000 2.539 263 R HA 0.178 4.597 4.340 0.132 0.000 0.275 263 R C 0.029 176.364 176.300 0.059 0.000 1.077 263 R CA -0.159 55.989 56.100 0.079 0.000 1.097 263 R CB 0.548 30.918 30.300 0.117 0.000 1.018 263 R HN -0.028 nan 8.270 nan 0.000 0.483 264 M N 2.822 122.441 119.600 0.031 0.000 2.251 264 M HA -0.031 4.529 4.480 0.132 0.000 0.343 264 M C 0.760 177.094 176.300 0.057 0.000 1.245 264 M CA 0.652 55.970 55.300 0.030 0.000 1.061 264 M CB 0.597 33.181 32.600 -0.025 0.000 1.723 264 M HN 0.738 nan 8.290 nan 0.000 0.449 265 T N -0.394 114.209 114.554 0.081 0.000 2.816 265 T HA 0.191 4.620 4.350 0.132 0.000 0.282 265 T C 0.983 175.760 174.700 0.128 0.000 0.993 265 T CA -0.879 61.291 62.100 0.116 0.000 0.994 265 T CB 0.968 69.908 68.868 0.119 0.000 1.025 265 T HN 0.601 nan 8.240 nan 0.000 0.529 266 I N 1.064 121.745 120.570 0.184 0.000 2.208 266 I HA -0.153 4.097 4.170 0.132 0.000 0.245 266 I C 2.712 178.906 176.117 0.129 0.000 1.097 266 I CA 1.627 63.026 61.300 0.165 0.000 1.363 266 I CB -0.668 37.447 38.000 0.192 0.000 1.051 266 I HN 0.757 nan 8.210 nan 0.000 0.413 267 Q N -0.149 119.743 119.800 0.154 0.000 2.084 267 Q HA -0.226 4.194 4.340 0.132 0.000 0.202 267 Q C 1.868 177.903 176.000 0.058 0.000 0.978 267 Q CA 1.748 57.591 55.803 0.067 0.000 0.844 267 Q CB -0.306 28.510 28.738 0.129 0.000 0.898 267 Q HN 0.535 nan 8.270 nan 0.000 0.426 268 D N 0.343 120.797 120.400 0.091 0.000 2.123 268 D HA -0.151 4.569 4.640 0.132 0.000 0.196 268 D C 2.166 178.556 176.300 0.149 0.000 0.992 268 D CA 1.804 55.867 54.000 0.104 0.000 0.833 268 D CB -0.299 40.558 40.800 0.095 0.000 0.954 268 D HN 0.257 nan 8.370 nan 0.000 0.455 269 S N 0.131 115.917 115.700 0.143 0.000 2.402 269 S HA -0.091 4.459 4.470 0.132 0.000 0.229 269 S C 2.198 176.978 174.600 0.301 0.000 1.021 269 S CA 0.535 58.882 58.200 0.246 0.000 0.974 269 S CB -0.597 62.717 63.200 0.190 0.000 0.800 269 S HN 0.235 nan 8.310 nan 0.000 0.484 270 L N 0.479 121.782 121.223 0.132 0.000 2.291 270 L HA 0.058 4.477 4.340 0.132 0.000 0.214 270 L C 2.493 179.404 176.870 0.069 0.000 1.120 270 L CA 0.732 55.603 54.840 0.051 0.000 0.799 270 L CB -0.310 41.683 42.059 -0.110 0.000 0.925 270 L HN 0.307 nan 8.230 nan 0.000 0.446 271 Q N -1.529 118.331 119.800 0.100 0.000 2.360 271 Q HA 0.054 4.473 4.340 0.132 0.000 0.202 271 Q C 0.521 176.610 176.000 0.149 0.000 0.915 271 Q CA 0.161 56.018 55.803 0.090 0.000 0.943 271 Q CB -0.153 28.621 28.738 0.060 0.000 1.064 271 Q HN 0.408 nan 8.270 nan 0.000 0.511 272 H N 2.428 121.591 119.070 0.154 0.000 2.928 272 H HA 0.002 4.637 4.556 0.132 0.000 0.338 272 H C -1.654 173.789 175.328 0.192 0.000 1.047 272 H CA -1.185 54.994 56.048 0.218 0.000 1.435 272 H CB 1.350 31.359 29.762 0.411 0.000 1.428 272 H HN -0.154 nan 8.280 nan 0.000 0.590 273 P HA -0.153 nan 4.420 nan 0.000 0.218 273 P C 1.254 178.716 177.300 0.269 0.000 1.146 273 P CA 1.037 64.174 63.100 0.062 0.000 0.813 273 P CB -0.133 31.533 31.700 -0.056 0.000 0.778 274 W N -0.295 121.213 121.300 0.346 0.000 2.467 274 W HA -0.049 4.690 4.660 0.131 0.000 0.275 274 W C 1.536 178.064 176.519 0.015 0.000 1.239 274 W CA 1.098 58.540 57.345 0.163 0.000 1.266 274 W CB -0.239 29.290 29.460 0.115 0.000 1.112 274 W HN -0.176 nan 8.180 nan 0.000 0.576 275 I N -0.122 120.509 120.570 0.103 0.000 3.039 275 I HA 0.010 4.259 4.170 0.132 0.000 0.270 275 I C 0.749 176.824 176.117 -0.071 0.000 1.150 275 I CA 0.324 61.543 61.300 -0.135 0.000 1.448 275 I CB -1.405 36.573 38.000 -0.037 0.000 1.197 275 I HN -0.321 nan 8.210 nan 0.000 0.450 276 K N 4.472 124.887 120.400 0.025 0.000 2.472 276 K HA 0.076 4.476 4.320 0.132 0.000 0.280 276 K C -2.026 174.560 176.600 -0.024 0.000 1.028 276 K CA -0.804 55.486 56.287 0.005 0.000 1.045 276 K CB 0.033 32.552 32.500 0.032 0.000 0.902 276 K HN 0.057 nan 8.250 nan 0.000 0.478 292 Q N 0.040 119.636 119.800 -0.340 0.000 2.408 292 Q HA 0.129 4.549 4.340 0.132 0.000 0.205 292 Q C -0.067 175.580 176.000 -0.588 0.000 0.919 292 Q CA 0.580 56.021 55.803 -0.604 0.000 0.932 292 Q CB -0.100 27.799 28.738 -1.399 0.000 1.058 292 Q HN 0.294 nan 8.270 nan 0.000 0.517 293 F N 2.058 121.914 119.950 -0.156 0.000 2.379 293 F HA 0.359 4.963 4.527 0.127 0.000 0.332 293 F C 1.070 176.835 175.800 -0.059 0.000 1.096 293 F CA -0.804 57.135 58.000 -0.101 0.000 1.105 293 F CB 0.940 39.886 39.000 -0.091 0.000 1.189 293 F HN -0.158 nan 8.300 nan 0.000 0.515 294 E N 0.000 120.292 120.200 0.153 0.000 2.725 294 E HA 0.000 4.429 4.350 0.132 0.000 0.291 294 E CA 0.000 56.450 56.400 0.084 0.000 0.976 294 E CB 0.000 29.734 29.700 0.057 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440