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 3hrb_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVXXX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.630 176.600 0.050 0.000 1.382 4 E CA 0.000 56.417 56.400 0.029 0.000 0.976 4 E CB 0.000 29.714 29.700 0.023 0.000 0.812 5 R N 3.033 123.576 120.500 0.072 0.000 2.316 5 R HA 0.278 4.602 4.340 -0.026 0.000 0.314 5 R C -1.793 174.580 176.300 0.121 0.000 1.069 5 R CA -0.994 55.179 56.100 0.123 0.000 0.959 5 R CB 0.524 30.906 30.300 0.136 0.000 0.987 5 R HN 0.051 nan 8.270 nan 0.000 0.446 6 P HA 0.106 nan 4.420 nan 0.000 0.274 6 P C -0.858 176.496 177.300 0.092 0.000 1.256 6 P CA -0.359 62.737 63.100 -0.006 0.000 0.795 6 P CB 0.728 32.306 31.700 -0.203 0.000 1.038 7 T N 1.237 115.801 114.554 0.016 0.000 2.771 7 T HA 0.393 4.728 4.350 -0.026 0.000 0.291 7 T C -0.147 174.598 174.700 0.075 0.000 0.954 7 T CA 0.174 62.347 62.100 0.123 0.000 1.045 7 T CB -0.244 68.663 68.868 0.066 0.000 0.917 7 T HN 0.113 nan 8.240 nan 0.000 0.484 8 F N 2.804 122.771 119.950 0.028 0.000 2.432 8 F HA 0.577 5.089 4.527 -0.026 0.000 0.329 8 F C 0.054 175.938 175.800 0.140 0.000 1.076 8 F CA -1.224 56.792 58.000 0.026 0.000 1.018 8 F CB 1.002 39.982 39.000 -0.033 0.000 1.201 8 F HN 0.557 nan 8.300 nan 0.000 0.489 9 Y N -0.677 119.708 120.300 0.142 0.000 2.536 9 Y HA 0.803 5.338 4.550 -0.026 0.000 0.347 9 Y C -0.880 175.108 175.900 0.146 0.000 1.000 9 Y CA -1.887 56.283 58.100 0.118 0.000 1.051 9 Y CB 1.085 39.583 38.460 0.064 0.000 1.259 9 Y HN 0.506 nan 8.280 nan 0.000 0.468 10 R N 2.035 122.633 120.500 0.164 0.000 2.536 10 R HA 0.568 4.893 4.340 -0.026 0.000 0.279 10 R C -1.185 175.189 176.300 0.122 0.000 1.001 10 R CA -0.976 55.186 56.100 0.102 0.000 1.027 10 R CB 1.630 32.005 30.300 0.126 0.000 1.096 10 R HN 0.884 nan 8.270 nan 0.000 0.502 11 Q N 1.125 120.995 119.800 0.117 0.000 2.468 11 Q HA 0.067 4.392 4.340 -0.026 0.000 0.263 11 Q C -1.840 174.246 176.000 0.144 0.000 0.979 11 Q CA -0.519 55.356 55.803 0.121 0.000 0.932 11 Q CB 2.058 30.847 28.738 0.085 0.000 1.462 11 Q HN 0.672 nan 8.270 nan 0.000 0.403 12 E N 4.665 124.927 120.200 0.104 0.000 2.130 12 E HA 0.521 4.855 4.350 -0.026 0.000 0.284 12 E C -1.501 175.117 176.600 0.031 0.000 1.018 12 E CA -0.205 56.257 56.400 0.102 0.000 0.817 12 E CB 0.601 30.348 29.700 0.078 0.000 1.078 12 E HN 0.502 nan 8.360 nan 0.000 0.396 13 L N 3.958 125.188 121.223 0.012 0.000 2.434 13 L HA 0.378 4.702 4.340 -0.026 0.000 0.260 13 L C -0.496 176.368 176.870 -0.010 0.000 0.983 13 L CA -1.202 53.553 54.840 -0.141 0.000 0.820 13 L CB 2.014 43.765 42.059 -0.512 0.000 1.361 13 L HN 0.570 nan 8.230 nan 0.000 0.410 14 N N 1.693 120.387 118.700 -0.010 0.000 2.714 14 N HA -0.270 4.455 4.740 -0.026 0.000 0.253 14 N C 0.537 176.112 175.510 0.108 0.000 1.024 14 N CA 1.472 54.562 53.050 0.067 0.000 0.726 14 N CB -0.810 37.758 38.487 0.135 0.000 0.908 14 N HN 0.890 nan 8.380 nan 0.000 0.542 15 K N -3.081 117.363 120.400 0.073 0.000 3.048 15 K HA -0.266 4.039 4.320 -0.026 0.000 0.274 15 K C 0.481 177.141 176.600 0.099 0.000 1.098 15 K CA 2.348 58.677 56.287 0.070 0.000 0.807 15 K CB -2.121 30.409 32.500 0.050 0.000 1.217 15 K HN 1.073 nan 8.250 nan 0.000 0.477 16 T N -1.786 112.866 114.554 0.163 0.000 2.868 16 T HA 0.663 4.998 4.350 -0.026 0.000 0.306 16 T C -1.343 173.541 174.700 0.306 0.000 1.224 16 T CA -0.202 62.020 62.100 0.204 0.000 1.012 16 T CB 0.958 69.947 68.868 0.201 0.000 1.221 16 T HN 0.613 nan 8.240 nan 0.000 0.499 17 I N 3.656 124.365 120.570 0.232 0.000 2.308 17 I HA 0.344 4.499 4.170 -0.026 0.000 0.293 17 I C -0.623 175.694 176.117 0.333 0.000 1.078 17 I CA -0.175 61.274 61.300 0.249 0.000 1.292 17 I CB 0.153 38.241 38.000 0.148 0.000 1.423 17 I HN 0.484 nan 8.210 nan 0.000 0.493 18 W N 5.685 127.057 121.300 0.120 0.000 2.322 18 W HA 0.429 5.074 4.660 -0.026 0.000 0.307 18 W C 0.533 177.097 176.519 0.075 0.000 1.220 18 W CA -0.693 56.770 57.345 0.198 0.000 1.210 18 W CB 0.519 30.074 29.460 0.159 0.000 1.223 18 W HN 0.402 nan 8.180 nan 0.000 0.511 19 E N 3.355 123.700 120.200 0.240 0.000 2.207 19 E HA 0.460 4.795 4.350 -0.026 0.000 0.250 19 E C -1.236 175.388 176.600 0.041 0.000 0.890 19 E CA -0.511 55.954 56.400 0.109 0.000 0.749 19 E CB 0.842 30.634 29.700 0.152 0.000 1.193 19 E HN 0.328 nan 8.360 nan 0.000 0.423 20 V N 1.381 121.211 119.914 -0.139 0.000 3.001 20 V HA 0.740 4.844 4.120 -0.026 0.000 0.314 20 V C -2.742 172.979 176.094 -0.620 0.000 1.099 20 V CA -2.893 59.167 62.300 -0.400 0.000 0.989 20 V CB 1.606 33.300 31.823 -0.216 0.000 1.040 20 V HN 0.490 nan 8.190 nan 0.000 0.434 21 P HA 0.150 nan 4.420 nan 0.000 0.267 21 P C 0.532 177.694 177.300 -0.231 0.000 1.200 21 P CA 0.241 62.804 63.100 -0.894 0.000 0.772 21 P CB 0.353 31.481 31.700 -0.954 0.000 0.855 22 E N 2.994 123.136 120.200 -0.097 0.000 2.209 22 E HA -0.257 4.077 4.350 -0.026 0.000 0.196 22 E C 1.743 178.287 176.600 -0.094 0.000 0.993 22 E CA 0.795 57.205 56.400 0.016 0.000 0.819 22 E CB -0.385 29.259 29.700 -0.094 0.000 0.745 22 E HN 0.517 nan 8.360 nan 0.000 0.477 23 R N 0.887 121.217 120.500 -0.283 0.000 2.170 23 R HA -0.160 4.165 4.340 -0.026 0.000 0.242 23 R C 0.125 176.191 176.300 -0.390 0.000 1.145 23 R CA 1.033 56.888 56.100 -0.409 0.000 0.984 23 R CB -0.637 29.289 30.300 -0.624 0.000 0.869 23 R HN 0.128 nan 8.270 nan 0.000 0.455 24 Y N 1.978 122.275 120.300 -0.006 0.000 2.383 24 Y HA 0.327 4.861 4.550 -0.026 0.000 0.344 24 Y C 0.297 176.312 175.900 0.192 0.000 0.986 24 Y CA -0.649 57.488 58.100 0.062 0.000 1.175 24 Y CB 0.968 39.451 38.460 0.039 0.000 1.152 24 Y HN 0.012 nan 8.280 nan 0.000 0.511 25 Q N 1.611 121.605 119.800 0.324 0.000 2.458 25 Q HA 0.353 4.678 4.340 -0.026 0.000 0.282 25 Q C -0.295 175.853 176.000 0.247 0.000 1.106 25 Q CA -0.968 54.999 55.803 0.272 0.000 0.814 25 Q CB 1.818 30.672 28.738 0.193 0.000 1.425 25 Q HN 0.706 nan 8.270 nan 0.000 0.437 26 N N 0.163 118.968 118.700 0.175 0.000 2.738 26 N HA -0.187 4.538 4.740 -0.026 0.000 0.249 26 N C -0.758 174.808 175.510 0.093 0.000 1.047 26 N CA 0.509 53.627 53.050 0.112 0.000 0.707 26 N CB -1.633 36.908 38.487 0.089 0.000 0.937 26 N HN 0.497 nan 8.380 nan 0.000 0.545 27 L N 0.317 121.590 121.223 0.084 0.000 2.490 27 L HA 0.158 4.482 4.340 -0.026 0.000 0.274 27 L C 0.930 177.756 176.870 -0.072 0.000 1.201 27 L CA 0.375 55.206 54.840 -0.015 0.000 0.869 27 L CB 0.550 42.556 42.059 -0.088 0.000 1.123 27 L HN 0.445 nan 8.230 nan 0.000 0.484 28 S N 3.157 118.794 115.700 -0.104 0.000 2.566 28 S HA 0.564 5.018 4.470 -0.026 0.000 0.273 28 S C -2.827 171.692 174.600 -0.134 0.000 1.157 28 S CA -1.504 56.631 58.200 -0.108 0.000 0.938 28 S CB 2.186 65.358 63.200 -0.048 0.000 1.087 28 S HN 0.203 nan 8.310 nan 0.000 0.474 29 P HA 0.388 nan 4.420 nan 0.000 0.266 29 P C -0.662 176.598 177.300 -0.067 0.000 1.195 29 P CA -0.167 62.853 63.100 -0.133 0.000 0.768 29 P CB 0.703 32.339 31.700 -0.107 0.000 0.838 37 S N -0.639 115.085 115.700 0.040 0.000 2.601 37 S HA 0.705 5.160 4.470 -0.026 0.000 0.271 37 S C 0.064 174.836 174.600 0.288 0.000 1.305 37 S CA -0.694 57.614 58.200 0.181 0.000 1.022 37 S CB 1.986 65.382 63.200 0.327 0.000 0.940 37 S HN 0.839 nan 8.310 nan 0.000 0.525 38 V N 1.081 121.124 119.914 0.214 0.000 2.588 38 V HA 0.411 4.516 4.120 -0.026 0.000 0.304 38 V C -0.455 175.679 176.094 0.068 0.000 1.042 38 V CA -0.679 61.736 62.300 0.192 0.000 0.877 38 V CB 1.464 33.334 31.823 0.079 0.000 0.996 38 V HN 1.090 nan 8.190 nan 0.000 0.425 39 C N 3.691 123.006 119.300 0.025 0.000 2.455 39 C HA 0.834 5.278 4.460 -0.026 0.000 0.320 39 C C 0.814 175.785 174.990 -0.032 0.000 1.226 39 C CA -0.790 58.137 59.018 -0.151 0.000 1.569 39 C CB 1.172 28.631 27.740 -0.468 0.000 2.200 39 C HN 1.021 nan 8.230 nan 0.000 0.491 40 A N 2.449 125.254 122.820 -0.025 0.000 2.407 40 A HA 0.777 5.082 4.320 -0.026 0.000 0.248 40 A C 0.112 177.720 177.584 0.041 0.000 1.082 40 A CA 0.300 52.351 52.037 0.023 0.000 0.785 40 A CB 0.281 19.299 19.000 0.031 0.000 1.020 40 A HN 1.564 nan 8.150 nan 0.000 0.489 41 A N 0.674 123.551 122.820 0.094 0.000 2.602 41 A HA 0.674 4.979 4.320 -0.026 0.000 0.290 41 A C -1.350 176.377 177.584 0.239 0.000 1.114 41 A CA -0.476 51.657 52.037 0.159 0.000 0.683 41 A CB 0.752 19.849 19.000 0.160 0.000 1.281 41 A HN 1.482 nan 8.150 nan 0.000 0.416 42 F N 1.340 121.366 119.950 0.126 0.000 2.411 42 F HA 0.536 5.048 4.527 -0.026 0.000 0.352 42 F C -0.302 175.591 175.800 0.155 0.000 1.123 42 F CA -0.702 57.366 58.000 0.113 0.000 1.044 42 F CB 1.292 40.332 39.000 0.067 0.000 1.135 42 F HN 0.531 nan 8.300 nan 0.000 0.461 43 D N 4.092 124.195 120.400 -0.494 0.000 2.393 43 D HA 0.086 4.711 4.640 -0.026 0.000 0.232 43 D C 1.232 177.072 176.300 -0.767 0.000 1.192 43 D CA 0.098 53.848 54.000 -0.417 0.000 0.882 43 D CB 1.139 41.836 40.800 -0.171 0.000 1.038 43 D HN 0.689 nan 8.370 nan 0.000 0.499 44 T N 1.045 115.322 114.554 -0.462 0.000 3.007 44 T HA -0.113 4.222 4.350 -0.026 0.000 0.270 44 T C 1.664 176.246 174.700 -0.197 0.000 1.107 44 T CA 0.792 62.757 62.100 -0.225 0.000 1.118 44 T CB 0.099 68.970 68.868 0.005 0.000 0.889 44 T HN 0.275 nan 8.240 nan 0.000 0.506 45 K N 1.084 121.332 120.400 -0.254 0.000 2.116 45 K HA -0.010 4.294 4.320 -0.026 0.000 0.203 45 K C 2.437 178.952 176.600 -0.141 0.000 1.052 45 K CA 1.508 57.689 56.287 -0.177 0.000 0.952 45 K CB 0.017 32.400 32.500 -0.196 0.000 0.729 45 K HN 0.591 nan 8.250 nan 0.000 0.446 46 T N -4.373 110.073 114.554 -0.180 0.000 3.014 46 T HA 0.202 4.536 4.350 -0.026 0.000 0.250 46 T C 1.302 175.930 174.700 -0.121 0.000 1.060 46 T CA 0.428 62.456 62.100 -0.120 0.000 1.040 46 T CB 0.713 69.525 68.868 -0.095 0.000 0.971 46 T HN 0.275 nan 8.240 nan 0.000 0.497 47 G N 1.433 110.091 108.800 -0.237 0.000 2.162 47 G HA2 -0.212 3.733 3.960 -0.026 0.000 0.260 47 G HA3 -0.212 3.733 3.960 -0.026 0.000 0.260 47 G C -0.095 174.721 174.900 -0.141 0.000 0.976 47 G CA 0.361 45.366 45.100 -0.158 0.000 0.655 47 G HN 0.638 nan 8.290 nan 0.000 0.533 48 L N 0.426 121.510 121.223 -0.231 0.000 2.360 48 L HA 0.617 4.942 4.340 -0.026 0.000 0.271 48 L C 0.859 177.692 176.870 -0.061 0.000 1.057 48 L CA -1.314 53.490 54.840 -0.060 0.000 0.803 48 L CB 0.827 42.869 42.059 -0.029 0.000 1.207 48 L HN -0.058 nan 8.230 nan 0.000 0.445 49 R N 2.057 122.623 120.500 0.109 0.000 2.347 49 R HA 0.374 4.698 4.340 -0.026 0.000 0.304 49 R C -0.625 175.730 176.300 0.092 0.000 1.072 49 R CA -0.274 55.917 56.100 0.151 0.000 0.980 49 R CB 0.795 31.198 30.300 0.172 0.000 0.986 49 R HN 0.488 nan 8.270 nan 0.000 0.448 50 V N -1.063 118.898 119.914 0.079 0.000 2.914 50 V HA 0.896 5.000 4.120 -0.026 0.000 0.314 50 V C -0.251 175.870 176.094 0.044 0.000 1.084 50 V CA -1.388 60.938 62.300 0.042 0.000 0.963 50 V CB 2.156 33.993 31.823 0.024 0.000 1.025 50 V HN 0.722 nan 8.190 nan 0.000 0.432 51 A N 2.650 125.487 122.820 0.029 0.000 2.288 51 A HA 0.822 5.126 4.320 -0.026 0.000 0.320 51 A C -0.520 177.071 177.584 0.013 0.000 1.217 51 A CA -0.611 51.444 52.037 0.031 0.000 0.840 51 A CB 1.133 20.155 19.000 0.037 0.000 1.179 51 A HN 1.327 nan 8.150 nan 0.000 0.504 52 V N 2.982 122.931 119.914 0.059 0.000 2.384 52 V HA 0.402 4.507 4.120 -0.026 0.000 0.287 52 V C 0.096 176.332 176.094 0.236 0.000 1.020 52 V CA -0.612 61.754 62.300 0.110 0.000 0.850 52 V CB 1.273 33.217 31.823 0.203 0.000 0.987 52 V HN 0.915 nan 8.190 nan 0.000 0.436 53 K N 4.419 124.855 120.400 0.060 0.000 2.265 53 K HA 0.465 4.769 4.320 -0.026 0.000 0.267 53 K C -0.382 176.053 176.600 -0.275 0.000 0.994 53 K CA -0.619 55.660 56.287 -0.014 0.000 0.860 53 K CB 1.108 33.557 32.500 -0.085 0.000 1.099 53 K HN 0.644 nan 8.250 nan 0.000 0.448 54 K N 6.307 126.403 120.400 -0.506 0.000 2.253 54 K HA 0.230 4.534 4.320 -0.026 0.000 0.277 54 K C -0.659 175.564 176.600 -0.628 0.000 1.053 54 K CA -0.557 55.123 56.287 -1.011 0.000 0.892 54 K CB 0.593 32.065 32.500 -1.715 0.000 1.102 54 K HN 0.631 nan 8.250 nan 0.000 0.469 55 L N 3.075 123.947 121.223 -0.584 0.000 2.416 55 L HA 0.093 4.418 4.340 -0.026 0.000 0.272 55 L C 0.162 176.791 176.870 -0.402 0.000 1.161 55 L CA -0.143 54.446 54.840 -0.419 0.000 0.845 55 L CB 1.303 43.124 42.059 -0.396 0.000 1.119 55 L HN 0.657 nan 8.230 nan 0.000 0.464 56 S N 2.017 117.547 115.700 -0.285 0.000 2.465 56 S HA 0.391 4.845 4.470 -0.026 0.000 0.279 56 S C 0.651 175.131 174.600 -0.200 0.000 1.201 56 S CA -0.186 57.882 58.200 -0.221 0.000 1.053 56 S CB 1.153 64.270 63.200 -0.138 0.000 0.953 56 S HN 0.755 nan 8.310 nan 0.000 0.488 57 R N 2.886 123.255 120.500 -0.219 0.000 3.205 57 R HA -0.143 4.181 4.340 -0.026 0.000 0.249 57 R C -1.786 174.374 176.300 -0.234 0.000 0.937 57 R CA 1.129 57.115 56.100 -0.189 0.000 0.641 57 R CB -3.177 27.050 30.300 -0.122 0.000 1.114 57 R HN 0.667 nan 8.270 nan 0.000 0.451 58 P HA -0.016 nan 4.420 nan 0.000 0.223 58 P C 0.194 177.093 177.300 -0.670 0.000 1.151 58 P CA 0.957 63.632 63.100 -0.708 0.000 0.787 58 P CB 0.043 31.017 31.700 -1.211 0.000 0.788 59 F N -0.262 119.641 119.950 -0.078 0.000 2.835 59 F HA 0.292 4.803 4.527 -0.026 0.000 0.342 59 F C 2.051 177.809 175.800 -0.070 0.000 1.202 59 F CA -0.844 57.120 58.000 -0.060 0.000 1.240 59 F CB -0.644 38.291 39.000 -0.109 0.000 1.005 59 F HN -0.087 nan 8.300 nan 0.000 0.507 60 Q N 0.616 120.409 119.800 -0.012 0.000 2.311 60 Q HA 0.050 4.374 4.340 -0.026 0.000 0.203 60 Q C 0.483 176.423 176.000 -0.101 0.000 0.954 60 Q CA 1.090 56.838 55.803 -0.093 0.000 0.885 60 Q CB 0.333 28.949 28.738 -0.203 0.000 0.963 60 Q HN 0.344 nan 8.270 nan 0.000 0.471 61 S N -1.777 113.876 115.700 -0.078 0.000 2.685 61 S HA 0.385 4.839 4.470 -0.026 0.000 0.282 61 S C 0.680 175.330 174.600 0.084 0.000 1.159 61 S CA -0.869 57.317 58.200 -0.022 0.000 0.833 61 S CB 0.371 63.517 63.200 -0.090 0.000 1.151 61 S HN 0.187 nan 8.310 nan 0.000 0.485 62 I N 0.796 121.428 120.570 0.103 0.000 2.264 62 I HA -0.155 4.000 4.170 -0.026 0.000 0.248 62 I C 1.676 177.839 176.117 0.075 0.000 1.111 62 I CA 1.163 62.560 61.300 0.160 0.000 1.382 62 I CB -0.282 37.826 38.000 0.179 0.000 1.060 62 I HN 0.590 nan 8.210 nan 0.000 0.418 63 I N -0.048 120.571 120.570 0.082 0.000 2.286 63 I HA -0.250 3.905 4.170 -0.026 0.000 0.245 63 I C 2.483 178.625 176.117 0.041 0.000 1.104 63 I CA 1.772 63.104 61.300 0.054 0.000 1.397 63 I CB -1.597 36.469 38.000 0.110 0.000 1.072 63 I HN 0.358 nan 8.210 nan 0.000 0.417 64 H N 0.616 119.638 119.070 -0.080 0.000 2.363 64 H HA 0.011 4.551 4.556 -0.026 0.000 0.301 64 H C 2.264 177.534 175.328 -0.097 0.000 1.074 64 H CA 1.142 57.128 56.048 -0.104 0.000 1.354 64 H CB 0.327 30.026 29.762 -0.105 0.000 1.397 64 H HN 0.279 nan 8.280 nan 0.000 0.516 65 A N 1.608 124.504 122.820 0.127 0.000 1.908 65 A HA -0.236 4.068 4.320 -0.026 0.000 0.218 65 A C 2.287 179.852 177.584 -0.031 0.000 1.181 65 A CA 1.946 54.122 52.037 0.232 0.000 0.627 65 A CB -0.449 18.768 19.000 0.362 0.000 0.818 65 A HN 0.316 nan 8.150 nan 0.000 0.445 66 K N -0.805 119.323 120.400 -0.453 0.000 2.097 66 K HA -0.097 4.207 4.320 -0.026 0.000 0.205 66 K C 2.296 178.719 176.600 -0.295 0.000 1.050 66 K CA 1.195 56.976 56.287 -0.843 0.000 0.938 66 K CB -0.141 31.734 32.500 -1.042 0.000 0.718 66 K HN 0.399 nan 8.250 nan 0.000 0.442 67 R N -0.198 120.184 120.500 -0.196 0.000 2.073 67 R HA -0.082 4.242 4.340 -0.026 0.000 0.234 67 R C 2.239 178.470 176.300 -0.116 0.000 1.134 67 R CA 2.146 58.155 56.100 -0.152 0.000 0.952 67 R CB -0.379 29.785 30.300 -0.226 0.000 0.850 67 R HN 0.233 nan 8.270 nan 0.000 0.433 68 T N -0.006 114.489 114.554 -0.098 0.000 2.684 68 T HA -0.224 4.111 4.350 -0.026 0.000 0.267 68 T C 1.381 176.110 174.700 0.048 0.000 1.036 68 T CA 1.601 63.658 62.100 -0.072 0.000 1.148 68 T CB -0.467 68.324 68.868 -0.128 0.000 0.863 68 T HN 0.294 nan 8.240 nan 0.000 0.436 69 Y N 2.216 122.512 120.300 -0.006 0.000 2.114 69 Y HA -0.137 4.398 4.550 -0.026 0.000 0.284 69 Y C 2.699 178.538 175.900 -0.102 0.000 1.143 69 Y CA 1.545 59.639 58.100 -0.011 0.000 1.135 69 Y CB -0.387 38.077 38.460 0.007 0.000 0.980 69 Y HN -0.016 nan 8.280 nan 0.000 0.499 70 R N 0.422 120.845 120.500 -0.130 0.000 2.080 70 R HA -0.264 4.061 4.340 -0.026 0.000 0.236 70 R C 2.382 178.648 176.300 -0.057 0.000 1.137 70 R CA 2.153 58.233 56.100 -0.033 0.000 0.943 70 R CB -0.519 29.872 30.300 0.150 0.000 0.846 70 R HN 0.583 nan 8.270 nan 0.000 0.431 71 E N 0.037 120.186 120.200 -0.085 0.000 2.058 71 E HA -0.231 4.103 4.350 -0.026 0.000 0.194 71 E C 1.995 178.542 176.600 -0.089 0.000 0.997 71 E CA 1.372 57.706 56.400 -0.110 0.000 0.801 71 E CB -0.137 29.471 29.700 -0.152 0.000 0.746 71 E HN 0.290 nan 8.360 nan 0.000 0.450 72 L N 1.121 122.287 121.223 -0.095 0.000 2.027 72 L HA -0.130 4.195 4.340 -0.026 0.000 0.206 72 L C 2.282 179.121 176.870 -0.052 0.000 1.074 72 L CA 1.655 56.457 54.840 -0.064 0.000 0.745 72 L CB -0.499 41.547 42.059 -0.022 0.000 0.898 72 L HN 0.044 nan 8.230 nan 0.000 0.433 73 R N -0.312 120.079 120.500 -0.183 0.000 2.083 73 R HA -0.128 4.197 4.340 -0.026 0.000 0.237 73 R C 2.301 178.705 176.300 0.172 0.000 1.137 73 R CA 1.814 57.864 56.100 -0.083 0.000 0.951 73 R CB -1.133 28.960 30.300 -0.346 0.000 0.851 73 R HN 0.417 nan 8.270 nan 0.000 0.434 74 L N 0.520 121.824 121.223 0.136 0.000 1.989 74 L HA -0.213 4.112 4.340 -0.026 0.000 0.211 74 L C 2.562 179.588 176.870 0.260 0.000 1.071 74 L CA 1.403 56.326 54.840 0.137 0.000 0.749 74 L CB -0.601 41.557 42.059 0.164 0.000 0.890 74 L HN 0.125 nan 8.230 nan 0.000 0.431 75 L N -0.610 120.727 121.223 0.189 0.000 2.083 75 L HA -0.209 4.116 4.340 -0.026 0.000 0.209 75 L C 2.607 179.603 176.870 0.209 0.000 1.083 75 L CA 1.250 56.213 54.840 0.205 0.000 0.752 75 L CB -0.469 41.627 42.059 0.062 0.000 0.899 75 L HN 0.213 nan 8.230 nan 0.000 0.433 76 K N -0.996 119.520 120.400 0.195 0.000 2.147 76 K HA -0.221 4.084 4.320 -0.026 0.000 0.205 76 K C 2.043 178.788 176.600 0.242 0.000 1.049 76 K CA 1.239 57.673 56.287 0.246 0.000 0.936 76 K CB -0.160 32.484 32.500 0.240 0.000 0.722 76 K HN 0.290 nan 8.250 nan 0.000 0.446 77 H N -0.187 118.982 119.070 0.165 0.000 2.428 77 H HA 0.067 4.608 4.556 -0.025 0.000 0.296 77 H C 0.105 175.527 175.328 0.157 0.000 1.062 77 H CA 0.762 56.900 56.048 0.150 0.000 1.350 77 H CB 0.314 30.127 29.762 0.083 0.000 1.403 77 H HN -0.086 nan 8.280 nan 0.000 0.533 78 M N 1.772 121.492 119.600 0.200 0.000 2.156 78 M HA 0.168 4.632 4.480 -0.026 0.000 0.345 78 M C -0.658 175.698 176.300 0.092 0.000 1.398 78 M CA 0.438 55.845 55.300 0.178 0.000 1.148 78 M CB 0.703 33.346 32.600 0.072 0.000 1.663 78 M HN 0.120 nan 8.290 nan 0.000 0.464 79 K N 3.196 123.616 120.400 0.034 0.000 2.592 79 K HA 0.372 4.677 4.320 -0.026 0.000 0.212 79 K C -0.863 175.564 176.600 -0.289 0.000 1.013 79 K CA -0.340 55.913 56.287 -0.058 0.000 1.034 79 K CB 1.243 33.744 32.500 0.002 0.000 1.292 79 K HN 0.554 nan 8.250 nan 0.000 0.521 80 H N 1.122 119.923 119.070 -0.448 0.000 3.085 80 H HA 0.096 4.637 4.556 -0.025 0.000 0.356 80 H C -0.058 175.083 175.328 -0.311 0.000 1.178 80 H CA -0.312 55.393 56.048 -0.572 0.000 1.214 80 H CB 1.629 30.738 29.762 -1.088 0.000 1.881 80 H HN 0.473 nan 8.280 nan 0.000 0.538 81 E N 2.084 121.964 120.200 -0.534 0.000 2.209 81 E HA -0.151 4.183 4.350 -0.026 0.000 0.196 81 E C 0.244 176.765 176.600 -0.131 0.000 0.993 81 E CA 1.146 57.368 56.400 -0.297 0.000 0.819 81 E CB 0.194 29.706 29.700 -0.315 0.000 0.745 81 E HN 0.494 nan 8.360 nan 0.000 0.477 82 N N -0.118 118.631 118.700 0.082 0.000 2.238 82 N HA 0.091 4.816 4.740 -0.026 0.000 0.222 82 N C -1.241 174.279 175.510 0.017 0.000 1.133 82 N CA -0.226 52.852 53.050 0.046 0.000 0.854 82 N CB 1.347 39.850 38.487 0.028 0.000 1.041 82 N HN -0.166 nan 8.380 nan 0.000 0.510 83 V N 1.258 121.189 119.914 0.029 0.000 2.638 83 V HA 0.315 4.419 4.120 -0.026 0.000 0.306 83 V C -0.255 175.906 176.094 0.112 0.000 1.052 83 V CA -0.957 61.356 62.300 0.021 0.000 0.885 83 V CB 2.143 33.878 31.823 -0.145 0.000 0.999 83 V HN 0.020 nan 8.190 nan 0.000 0.424 84 I N 4.198 124.914 120.570 0.242 0.000 2.587 84 I HA 0.465 4.620 4.170 -0.026 0.000 0.284 84 I C 0.968 177.256 176.117 0.285 0.000 1.134 84 I CA 1.380 62.820 61.300 0.232 0.000 1.410 84 I CB 0.565 38.674 38.000 0.182 0.000 1.392 84 I HN 0.800 nan 8.210 nan 0.000 0.545 85 G N 6.384 115.317 108.800 0.221 0.000 3.108 85 G HA2 0.625 4.570 3.960 -0.026 0.000 0.268 85 G HA3 0.625 4.570 3.960 -0.026 0.000 0.268 85 G C -1.156 173.840 174.900 0.160 0.000 1.361 85 G CA -0.840 44.384 45.100 0.207 0.000 1.047 85 G HN 0.408 nan 8.290 nan 0.000 0.540 86 L N 1.030 122.348 121.223 0.158 0.000 2.264 86 L HA 0.321 4.646 4.340 -0.026 0.000 0.289 86 L C 1.034 178.007 176.870 0.170 0.000 1.044 86 L CA -0.482 54.413 54.840 0.092 0.000 0.807 86 L CB 1.649 43.721 42.059 0.022 0.000 1.192 86 L HN 0.434 nan 8.230 nan 0.000 0.425 87 L N 1.828 123.088 121.223 0.062 0.000 2.209 87 L HA 0.119 4.444 4.340 -0.026 0.000 0.207 87 L C 0.165 177.162 176.870 0.212 0.000 1.094 87 L CA 0.879 55.786 54.840 0.110 0.000 0.790 87 L CB 0.006 42.037 42.059 -0.046 0.000 0.932 87 L HN 0.620 nan 8.230 nan 0.000 0.447 88 D N -1.743 118.641 120.400 -0.028 0.000 2.654 88 D HA 0.411 5.035 4.640 -0.026 0.000 0.231 88 D C -1.638 174.399 176.300 -0.438 0.000 1.239 88 D CA -0.247 53.658 54.000 -0.159 0.000 0.790 88 D CB 2.643 43.582 40.800 0.231 0.000 1.480 88 D HN -0.282 nan 8.370 nan 0.000 0.442 89 V N 3.443 123.019 119.914 -0.563 0.000 2.733 89 V HA 0.900 5.004 4.120 -0.026 0.000 0.306 89 V C -1.680 174.375 176.094 -0.065 0.000 1.084 89 V CA -0.481 61.594 62.300 -0.375 0.000 0.905 89 V CB 1.098 32.658 31.823 -0.439 0.000 1.010 89 V HN 0.524 nan 8.190 nan 0.000 0.424 90 F N 2.612 122.588 119.950 0.042 0.000 2.664 90 F HA 0.936 5.448 4.527 -0.025 0.000 0.317 90 F C -0.625 175.342 175.800 0.277 0.000 1.108 90 F CA -0.649 57.444 58.000 0.155 0.000 0.957 90 F CB 1.785 40.898 39.000 0.189 0.000 1.365 90 F HN 0.586 nan 8.300 nan 0.000 0.475 91 T N 0.864 115.776 114.554 0.597 0.000 2.933 91 T HA 0.477 4.811 4.350 -0.026 0.000 0.305 91 T C -2.383 172.521 174.700 0.339 0.000 1.092 91 T CA -1.844 60.577 62.100 0.535 0.000 1.008 91 T CB 1.924 71.103 68.868 0.518 0.000 1.102 91 T HN 0.552 nan 8.240 nan 0.000 0.469 92 P HA 0.183 nan 4.420 nan 0.000 0.234 92 P C 0.368 177.506 177.300 -0.270 0.000 1.167 92 P CA 0.059 62.828 63.100 -0.552 0.000 0.763 92 P CB -0.190 31.323 31.700 -0.312 0.000 0.835 93 A N 0.826 123.672 122.820 0.044 0.000 2.445 93 A HA 0.146 4.450 4.320 -0.026 0.000 0.242 93 A C 1.294 178.933 177.584 0.091 0.000 1.075 93 A CA -0.147 51.957 52.037 0.112 0.000 0.777 93 A CB 0.161 19.343 19.000 0.303 0.000 1.013 93 A HN 0.062 nan 8.150 nan 0.000 0.493 94 R N 0.453 120.991 120.500 0.064 0.000 2.282 94 R HA 0.147 4.471 4.340 -0.026 0.000 0.195 94 R C 0.193 176.560 176.300 0.112 0.000 0.909 94 R CA 0.921 57.065 56.100 0.073 0.000 1.039 94 R CB 0.181 30.500 30.300 0.032 0.000 1.015 94 R HN 0.819 nan 8.270 nan 0.000 0.513 95 S N -1.126 114.614 115.700 0.068 0.000 2.596 95 S HA 0.172 4.627 4.470 -0.026 0.000 0.270 95 S C 0.317 174.720 174.600 -0.328 0.000 1.155 95 S CA -0.906 57.281 58.200 -0.022 0.000 0.827 95 S CB 1.443 64.629 63.200 -0.023 0.000 1.130 95 S HN -0.015 nan 8.310 nan 0.000 0.467 96 L N 1.591 122.411 121.223 -0.672 0.000 2.081 96 L HA -0.077 4.248 4.340 -0.026 0.000 0.212 96 L C 2.532 179.224 176.870 -0.297 0.000 1.080 96 L CA 2.403 56.747 54.840 -0.826 0.000 0.754 96 L CB -1.042 40.676 42.059 -0.567 0.000 0.893 96 L HN 0.881 nan 8.230 nan 0.000 0.433 97 E N 0.301 120.391 120.200 -0.184 0.000 2.204 97 E HA -0.258 4.076 4.350 -0.026 0.000 0.194 97 E C 1.613 178.172 176.600 -0.069 0.000 0.989 97 E CA 1.438 57.775 56.400 -0.104 0.000 0.824 97 E CB -0.503 29.154 29.700 -0.073 0.000 0.756 97 E HN 0.894 nan 8.360 nan 0.000 0.477 98 E N 0.093 120.264 120.200 -0.047 0.000 2.481 98 E HA 0.026 4.361 4.350 -0.026 0.000 0.198 98 E C 0.142 176.776 176.600 0.056 0.000 1.027 98 E CA -0.642 55.755 56.400 -0.005 0.000 0.900 98 E CB -0.324 29.378 29.700 0.004 0.000 0.993 98 E HN 0.034 nan 8.360 nan 0.000 0.482 99 F N 2.602 122.468 119.950 -0.139 0.000 2.578 99 F HA 0.125 4.637 4.527 -0.026 0.000 0.381 99 F C 0.638 176.460 175.800 0.036 0.000 1.069 99 F CA 0.320 58.282 58.000 -0.064 0.000 1.231 99 F CB 0.555 39.417 39.000 -0.230 0.000 1.086 99 F HN 0.059 nan 8.300 nan 0.000 0.564 100 N N 2.160 120.707 118.700 -0.255 0.000 2.121 100 N HA 0.015 4.740 4.740 -0.026 0.000 0.254 100 N C -1.148 174.247 175.510 -0.191 0.000 1.140 100 N CA -0.190 52.737 53.050 -0.204 0.000 0.785 100 N CB 0.340 38.790 38.487 -0.062 0.000 1.564 100 N HN 0.479 nan 8.380 nan 0.000 0.536 101 D N 1.160 121.527 120.400 -0.056 0.000 2.350 101 D HA 0.382 5.007 4.640 -0.026 0.000 0.245 101 D C -0.923 175.435 176.300 0.096 0.000 1.036 101 D CA -0.246 53.702 54.000 -0.086 0.000 0.848 101 D CB 3.067 43.843 40.800 -0.040 0.000 1.307 101 D HN -0.151 nan 8.370 nan 0.000 0.469 102 V N 2.505 122.338 119.914 -0.136 0.000 2.495 102 V HA 0.382 4.487 4.120 -0.026 0.000 0.298 102 V C -1.083 174.786 176.094 -0.375 0.000 1.031 102 V CA -0.703 61.571 62.300 -0.044 0.000 0.871 102 V CB 1.235 33.049 31.823 -0.015 0.000 0.988 102 V HN 0.397 nan 8.190 nan 0.000 0.432 103 Y N 4.532 124.535 120.300 -0.495 0.000 2.376 103 Y HA 0.729 5.264 4.550 -0.026 0.000 0.340 103 Y C -0.216 175.270 175.900 -0.690 0.000 0.965 103 Y CA -0.786 56.869 58.100 -0.741 0.000 1.078 103 Y CB 1.801 39.477 38.460 -1.306 0.000 1.193 103 Y HN 0.428 nan 8.280 nan 0.000 0.452 104 L N 3.879 124.907 121.223 -0.325 0.000 2.346 104 L HA 0.817 5.142 4.340 -0.026 0.000 0.276 104 L C -0.953 175.798 176.870 -0.199 0.000 1.006 104 L CA -1.066 53.617 54.840 -0.262 0.000 0.817 104 L CB 1.793 43.732 42.059 -0.200 0.000 1.272 104 L HN 0.292 nan 8.230 nan 0.000 0.421 105 V N 1.287 121.094 119.914 -0.178 0.000 2.540 105 V HA 0.712 4.816 4.120 -0.026 0.000 0.302 105 V C -0.110 175.935 176.094 -0.081 0.000 1.035 105 V CA -0.321 61.904 62.300 -0.123 0.000 0.873 105 V CB 1.878 33.632 31.823 -0.116 0.000 0.992 105 V HN 0.870 nan 8.190 nan 0.000 0.428 106 T N 1.691 116.213 114.554 -0.055 0.000 2.696 106 T HA 0.514 4.848 4.350 -0.026 0.000 0.291 106 T C -0.847 173.828 174.700 -0.043 0.000 1.095 106 T CA -0.571 61.509 62.100 -0.034 0.000 1.026 106 T CB 1.121 70.021 68.868 0.053 0.000 1.390 106 T HN 0.777 nan 8.240 nan 0.000 0.513 107 H N 0.800 119.893 119.070 0.038 0.000 2.815 107 H HA 0.371 4.911 4.556 -0.026 0.000 0.350 107 H C -0.043 175.307 175.328 0.035 0.000 1.080 107 H CA -0.195 55.876 56.048 0.039 0.000 1.433 107 H CB 0.274 30.056 29.762 0.035 0.000 1.432 107 H HN 0.224 nan 8.280 nan 0.000 0.592 108 L N 3.476 124.790 121.223 0.151 0.000 2.315 108 L HA 0.036 4.361 4.340 -0.026 0.000 0.283 108 L C 0.400 177.333 176.870 0.104 0.000 1.089 108 L CA 0.222 55.125 54.840 0.105 0.000 0.833 108 L CB 0.369 42.483 42.059 0.091 0.000 1.170 108 L HN 0.742 nan 8.230 nan 0.000 0.442 109 M N 2.939 122.585 119.600 0.077 0.000 2.657 109 M HA 0.307 4.772 4.480 -0.026 0.000 0.262 109 M C 1.587 177.913 176.300 0.044 0.000 1.213 109 M CA 0.970 56.302 55.300 0.054 0.000 1.182 109 M CB -0.702 31.920 32.600 0.037 0.000 1.303 109 M HN 0.839 nan 8.290 nan 0.000 0.501 110 G N 0.788 109.611 108.800 0.039 0.000 2.241 110 G HA2 -0.141 3.804 3.960 -0.026 0.000 0.244 110 G HA3 -0.141 3.804 3.960 -0.026 0.000 0.244 110 G C 0.258 175.172 174.900 0.024 0.000 0.998 110 G CA 0.389 45.508 45.100 0.033 0.000 0.621 110 G HN 0.852 nan 8.290 nan 0.000 0.519 111 A N -0.360 122.472 122.820 0.020 0.000 2.569 111 A HA 0.775 5.080 4.320 -0.026 0.000 0.290 111 A C -0.639 176.948 177.584 0.005 0.000 1.136 111 A CA 0.421 52.467 52.037 0.014 0.000 0.710 111 A CB 1.303 20.314 19.000 0.018 0.000 1.303 111 A HN 0.986 nan 8.150 nan 0.000 0.413 112 D N -0.894 119.505 120.400 -0.001 0.000 2.506 112 D HA 0.447 5.072 4.640 -0.026 0.000 0.254 112 D C 0.698 176.989 176.300 -0.015 0.000 1.089 112 D CA -0.662 53.330 54.000 -0.014 0.000 1.050 112 D CB 0.473 41.259 40.800 -0.022 0.000 1.221 112 D HN 0.306 nan 8.370 nan 0.000 0.589 113 L N 0.496 121.700 121.223 -0.032 0.000 2.131 113 L HA -0.041 4.284 4.340 -0.026 0.000 0.210 113 L C 1.379 178.244 176.870 -0.009 0.000 1.092 113 L CA 1.817 56.641 54.840 -0.027 0.000 0.759 113 L CB -1.170 40.857 42.059 -0.053 0.000 0.903 113 L HN 0.492 nan 8.230 nan 0.000 0.435 114 N N -0.267 118.426 118.700 -0.012 0.000 2.058 114 N HA -0.166 4.559 4.740 -0.026 0.000 0.191 114 N C 0.390 175.910 175.510 0.017 0.000 1.037 114 N CA 1.198 54.254 53.050 0.010 0.000 0.848 114 N CB -0.297 38.197 38.487 0.010 0.000 1.021 114 N HN 0.340 nan 8.380 nan 0.000 0.422 115 N N 1.077 119.784 118.700 0.012 0.000 2.944 115 N HA 0.007 4.732 4.740 -0.026 0.000 0.288 115 N C 0.286 175.810 175.510 0.022 0.000 1.334 115 N CA 0.719 53.779 53.050 0.017 0.000 1.063 115 N CB -0.020 38.475 38.487 0.014 0.000 1.386 115 N HN 0.469 nan 8.380 nan 0.000 0.552 116 I N -2.752 117.834 120.570 0.026 0.000 5.498 116 I HA -0.134 4.020 4.170 -0.026 0.000 0.345 116 I C 0.613 176.751 176.117 0.035 0.000 1.016 116 I CA 0.289 61.609 61.300 0.033 0.000 1.687 116 I CB 0.336 38.359 38.000 0.037 0.000 2.269 116 I HN -0.066 nan 8.210 nan 0.000 0.763 117 V N 0.743 120.677 119.914 0.032 0.000 3.251 117 V HA 0.223 4.328 4.120 -0.026 0.000 0.239 117 V C 1.179 177.295 176.094 0.037 0.000 1.332 117 V CA 0.884 63.205 62.300 0.035 0.000 1.224 117 V CB 0.196 32.041 31.823 0.037 0.000 1.004 117 V HN 0.290 nan 8.190 nan 0.000 0.464 118 K N -0.349 120.077 120.400 0.042 0.000 2.543 118 K HA -0.011 4.294 4.320 -0.026 0.000 0.279 118 K C 0.769 177.395 176.600 0.043 0.000 1.001 118 K CA 0.569 56.888 56.287 0.054 0.000 1.088 118 K CB -1.785 30.753 32.500 0.063 0.000 0.863 118 K HN 0.906 nan 8.250 nan 0.000 0.488 119 C N 1.549 120.873 119.300 0.041 0.000 4.365 119 C HA -0.119 4.326 4.460 -0.026 0.000 0.299 119 C C 0.029 175.031 174.990 0.020 0.000 1.409 119 C CA 0.733 59.767 59.018 0.027 0.000 2.007 119 C CB -2.594 25.163 27.740 0.029 0.000 1.264 119 C HN 0.863 nan 8.230 nan 0.000 0.777 120 Q N -0.389 119.423 119.800 0.020 0.000 2.285 120 Q HA 0.380 4.705 4.340 -0.026 0.000 0.269 120 Q C -0.382 175.627 176.000 0.014 0.000 1.030 120 Q CA -0.428 55.384 55.803 0.014 0.000 0.788 120 Q CB 2.232 30.978 28.738 0.014 0.000 1.266 120 Q HN 0.629 nan 8.270 nan 0.000 0.438 121 K N 3.463 123.869 120.400 0.009 0.000 2.310 121 K HA 0.272 4.576 4.320 -0.026 0.000 0.290 121 K C -0.810 175.794 176.600 0.006 0.000 1.077 121 K CA -0.371 55.923 56.287 0.012 0.000 0.922 121 K CB 0.399 32.905 32.500 0.010 0.000 1.057 121 K HN 0.311 nan 8.250 nan 0.000 0.479 122 L N 3.115 124.349 121.223 0.017 0.000 2.416 122 L HA 0.290 4.615 4.340 -0.026 0.000 0.262 122 L C 0.773 177.654 176.870 0.018 0.000 1.093 122 L CA -0.219 54.624 54.840 0.004 0.000 0.801 122 L CB 1.248 43.335 42.059 0.046 0.000 1.191 122 L HN 0.840 nan 8.230 nan 0.000 0.459 123 T N -3.026 111.516 114.554 -0.019 0.000 2.856 123 T HA 0.036 4.371 4.350 -0.026 0.000 0.306 123 T C 0.789 175.566 174.700 0.128 0.000 1.062 123 T CA -0.213 61.908 62.100 0.035 0.000 1.083 123 T CB 0.426 69.297 68.868 0.004 0.000 0.984 123 T HN 0.611 nan 8.240 nan 0.000 0.542 124 D N -0.028 120.451 120.400 0.131 0.000 2.144 124 D HA -0.113 4.511 4.640 -0.026 0.000 0.200 124 D C 1.668 178.076 176.300 0.180 0.000 0.978 124 D CA 1.253 55.354 54.000 0.169 0.000 0.833 124 D CB -0.250 40.641 40.800 0.153 0.000 0.961 124 D HN 0.803 nan 8.370 nan 0.000 0.470 125 D N -1.462 119.049 120.400 0.186 0.000 2.149 125 D HA -0.139 4.485 4.640 -0.026 0.000 0.201 125 D C 1.849 178.297 176.300 0.247 0.000 0.972 125 D CA 1.030 55.154 54.000 0.205 0.000 0.835 125 D CB -0.029 40.887 40.800 0.193 0.000 0.966 125 D HN 0.374 nan 8.370 nan 0.000 0.476 126 H N -0.654 118.498 119.070 0.137 0.000 2.353 126 H HA -0.076 4.465 4.556 -0.026 0.000 0.300 126 H C 2.199 177.618 175.328 0.151 0.000 1.090 126 H CA 1.274 57.417 56.048 0.158 0.000 1.327 126 H CB 0.141 29.974 29.762 0.118 0.000 1.383 126 H HN 0.108 nan 8.280 nan 0.000 0.508 127 V N 1.302 121.374 119.914 0.262 0.000 2.295 127 V HA -0.274 3.830 4.120 -0.026 0.000 0.246 127 V C 2.401 178.649 176.094 0.258 0.000 1.049 127 V CA 1.632 64.068 62.300 0.226 0.000 1.024 127 V CB -0.565 31.399 31.823 0.234 0.000 0.648 127 V HN 0.420 nan 8.190 nan 0.000 0.447 128 Q N -1.120 118.797 119.800 0.196 0.000 2.077 128 Q HA -0.270 4.055 4.340 -0.026 0.000 0.206 128 Q C 2.180 178.265 176.000 0.140 0.000 0.989 128 Q CA 2.405 58.267 55.803 0.100 0.000 0.853 128 Q CB -0.316 28.404 28.738 -0.031 0.000 0.907 128 Q HN 0.652 nan 8.270 nan 0.000 0.418 129 F N 0.652 120.451 119.950 -0.251 0.000 2.163 129 F HA -0.082 4.430 4.527 -0.025 0.000 0.297 129 F C 1.701 177.382 175.800 -0.199 0.000 1.094 129 F CA 1.032 58.709 58.000 -0.540 0.000 1.290 129 F CB -0.223 38.465 39.000 -0.520 0.000 1.017 129 F HN -0.038 nan 8.300 nan 0.000 0.483 130 L N -0.294 120.816 121.223 -0.188 0.000 2.027 130 L HA -0.226 4.099 4.340 -0.026 0.000 0.206 130 L C 2.450 179.225 176.870 -0.158 0.000 1.074 130 L CA 0.727 55.420 54.840 -0.245 0.000 0.745 130 L CB -0.659 41.350 42.059 -0.084 0.000 0.898 130 L HN 0.082 nan 8.230 nan 0.000 0.433 131 I N -1.002 119.578 120.570 0.017 0.000 2.315 131 I HA -0.305 3.849 4.170 -0.026 0.000 0.248 131 I C 2.518 178.568 176.117 -0.111 0.000 1.117 131 I CA 1.520 62.859 61.300 0.064 0.000 1.404 131 I CB -1.184 37.005 38.000 0.315 0.000 1.071 131 I HN 0.269 nan 8.210 nan 0.000 0.419 132 Y N 2.319 122.443 120.300 -0.293 0.000 2.151 132 Y HA -0.300 4.235 4.550 -0.026 0.000 0.284 132 Y C 2.711 178.370 175.900 -0.401 0.000 1.166 132 Y CA 1.976 59.696 58.100 -0.634 0.000 1.163 132 Y CB -0.385 37.805 38.460 -0.449 0.000 0.974 132 Y HN 0.244 nan 8.280 nan 0.000 0.511 133 Q N -0.166 119.383 119.800 -0.418 0.000 2.119 133 Q HA -0.145 4.179 4.340 -0.026 0.000 0.201 133 Q C 2.340 178.125 176.000 -0.359 0.000 0.972 133 Q CA 1.944 57.492 55.803 -0.426 0.000 0.847 133 Q CB -0.153 28.328 28.738 -0.429 0.000 0.903 133 Q HN 0.572 nan 8.270 nan 0.000 0.433 134 I N 0.479 120.868 120.570 -0.302 0.000 2.179 134 I HA -0.288 3.866 4.170 -0.026 0.000 0.242 134 I C 2.140 178.088 176.117 -0.281 0.000 1.088 134 I CA 1.101 62.256 61.300 -0.242 0.000 1.357 134 I CB -0.245 37.649 38.000 -0.178 0.000 1.051 134 I HN 0.207 nan 8.210 nan 0.000 0.409 135 L N 0.202 121.226 121.223 -0.331 0.000 2.093 135 L HA -0.195 4.130 4.340 -0.026 0.000 0.208 135 L C 2.782 179.425 176.870 -0.378 0.000 1.085 135 L CA 1.210 55.850 54.840 -0.332 0.000 0.755 135 L CB -0.528 41.311 42.059 -0.366 0.000 0.904 135 L HN 0.220 nan 8.230 nan 0.000 0.435 136 R N 0.161 120.356 120.500 -0.509 0.000 2.081 136 R HA -0.136 4.189 4.340 -0.026 0.000 0.235 136 R C 2.249 178.352 176.300 -0.328 0.000 1.131 136 R CA 1.514 57.364 56.100 -0.416 0.000 0.960 136 R CB -0.422 29.552 30.300 -0.544 0.000 0.856 136 R HN 0.370 nan 8.270 nan 0.000 0.436 137 G N 0.656 109.244 108.800 -0.354 0.000 2.408 137 G HA2 -0.208 3.736 3.960 -0.026 0.000 0.217 137 G HA3 -0.208 3.736 3.960 -0.026 0.000 0.217 137 G C 1.228 175.890 174.900 -0.398 0.000 1.150 137 G CA 0.211 45.012 45.100 -0.498 0.000 0.776 137 G HN 0.191 nan 8.290 nan 0.000 0.542 138 L N 0.862 121.868 121.223 -0.361 0.000 2.046 138 L HA 0.029 4.354 4.340 -0.026 0.000 0.208 138 L C 2.706 179.299 176.870 -0.462 0.000 1.077 138 L CA 1.885 56.435 54.840 -0.484 0.000 0.747 138 L CB -0.562 41.214 42.059 -0.473 0.000 0.896 138 L HN 0.222 nan 8.230 nan 0.000 0.432 139 K N -1.606 118.630 120.400 -0.274 0.000 2.044 139 K HA -0.294 4.011 4.320 -0.026 0.000 0.210 139 K C 2.344 178.884 176.600 -0.100 0.000 1.049 139 K CA 2.110 58.322 56.287 -0.126 0.000 0.927 139 K CB -0.470 31.988 32.500 -0.071 0.000 0.713 139 K HN 0.333 nan 8.250 nan 0.000 0.443 140 Y N 1.316 121.437 120.300 -0.300 0.000 2.145 140 Y HA -0.203 4.332 4.550 -0.025 0.000 0.286 140 Y C 1.967 177.736 175.900 -0.219 0.000 1.145 140 Y CA 1.848 59.777 58.100 -0.284 0.000 1.148 140 Y CB -0.142 37.964 38.460 -0.589 0.000 0.981 140 Y HN 0.025 nan 8.280 nan 0.000 0.507 141 I N -0.502 119.971 120.570 -0.162 0.000 2.142 141 I HA -0.390 3.765 4.170 -0.026 0.000 0.240 141 I C 2.289 178.365 176.117 -0.068 0.000 1.078 141 I CA 1.983 63.172 61.300 -0.185 0.000 1.343 141 I CB -0.674 37.203 38.000 -0.204 0.000 1.046 141 I HN 0.344 nan 8.210 nan 0.000 0.405 142 H N -0.028 118.975 119.070 -0.113 0.000 2.387 142 H HA -0.139 4.402 4.556 -0.024 0.000 0.299 142 H C 2.534 177.815 175.328 -0.079 0.000 1.090 142 H CA 1.223 57.231 56.048 -0.066 0.000 1.332 142 H CB 0.021 29.764 29.762 -0.032 0.000 1.386 142 H HN 0.402 nan 8.280 nan 0.000 0.516 143 S N 0.806 116.507 115.700 0.003 0.000 2.419 143 S HA -0.112 4.343 4.470 -0.026 0.000 0.235 143 S C 2.061 176.617 174.600 -0.074 0.000 1.019 143 S CA 0.771 58.940 58.200 -0.052 0.000 0.982 143 S CB -0.107 63.032 63.200 -0.101 0.000 0.789 143 S HN 0.417 nan 8.310 nan 0.000 0.490 144 A N 0.915 123.665 122.820 -0.116 0.000 2.302 144 A HA 0.276 4.581 4.320 -0.026 0.000 0.219 144 A C 0.363 177.949 177.584 0.003 0.000 1.243 144 A CA 0.260 52.256 52.037 -0.068 0.000 0.856 144 A CB -0.505 18.407 19.000 -0.146 0.000 0.893 144 A HN 0.375 nan 8.150 nan 0.000 0.491 145 D N -0.876 119.529 120.400 0.009 0.000 2.708 145 D HA -0.164 4.461 4.640 -0.026 0.000 0.236 145 D C -0.356 175.976 176.300 0.053 0.000 1.146 145 D CA 1.152 55.168 54.000 0.026 0.000 0.662 145 D CB -1.518 39.297 40.800 0.025 0.000 1.059 145 D HN 0.575 nan 8.370 nan 0.000 0.428 146 I N 0.323 120.915 120.570 0.038 0.000 2.441 146 I HA 0.387 4.541 4.170 -0.026 0.000 0.295 146 I C 0.669 176.861 176.117 0.124 0.000 0.994 146 I CA -0.873 60.452 61.300 0.043 0.000 1.144 146 I CB 1.628 39.566 38.000 -0.105 0.000 1.314 146 I HN -0.145 nan 8.210 nan 0.000 0.445 147 I N 5.036 125.690 120.570 0.139 0.000 2.378 147 I HA 0.198 4.353 4.170 -0.026 0.000 0.291 147 I C 1.127 177.381 176.117 0.228 0.000 0.992 147 I CA -0.516 60.903 61.300 0.198 0.000 1.154 147 I CB 1.425 39.538 38.000 0.188 0.000 1.315 147 I HN 0.680 nan 8.210 nan 0.000 0.448 148 H N 7.955 127.143 119.070 0.196 0.000 2.276 148 H HA -0.130 4.410 4.556 -0.026 0.000 0.301 148 H C 1.635 177.038 175.328 0.125 0.000 1.073 148 H CA 2.592 58.747 56.048 0.178 0.000 1.311 148 H CB 0.399 30.252 29.762 0.152 0.000 1.379 148 H HN 0.776 nan 8.280 nan 0.000 0.494 149 R N 0.045 120.756 120.500 0.352 0.000 3.862 149 R HA -0.200 4.124 4.340 -0.026 0.000 0.470 149 R C -0.640 175.753 176.300 0.154 0.000 0.879 149 R CA 2.021 58.214 56.100 0.156 0.000 1.508 149 R CB -2.330 28.004 30.300 0.056 0.000 2.170 149 R HN 0.432 nan 8.270 nan 0.000 0.496 150 D N 0.629 121.249 120.400 0.366 0.000 2.945 150 D HA 0.276 4.901 4.640 -0.026 0.000 0.366 150 D C -0.895 175.438 176.300 0.055 0.000 1.352 150 D CA -0.574 53.540 54.000 0.190 0.000 0.810 150 D CB 0.493 41.421 40.800 0.213 0.000 1.170 150 D HN 0.217 nan 8.370 nan 0.000 0.461 151 L N 2.165 123.275 121.223 -0.189 0.000 2.367 151 L HA 0.416 4.740 4.340 -0.026 0.000 0.275 151 L C -0.091 176.617 176.870 -0.269 0.000 1.129 151 L CA 0.597 55.156 54.840 -0.468 0.000 0.839 151 L CB 0.055 41.850 42.059 -0.440 0.000 1.133 151 L HN 0.250 nan 8.230 nan 0.000 0.453 152 K N 2.845 123.036 120.400 -0.348 0.000 2.642 152 K HA 0.414 4.719 4.320 -0.026 0.000 0.290 152 K C -2.818 173.510 176.600 -0.452 0.000 1.006 152 K CA -1.430 54.510 56.287 -0.578 0.000 0.869 152 K CB 0.567 32.724 32.500 -0.571 0.000 1.499 152 K HN 0.043 nan 8.250 nan 0.000 0.403 153 P HA -0.249 nan 4.420 nan 0.000 0.216 153 P C 1.210 178.410 177.300 -0.166 0.000 1.150 153 P CA 2.106 65.048 63.100 -0.264 0.000 0.843 153 P CB 0.069 31.650 31.700 -0.199 0.000 0.787 154 S N -2.268 113.333 115.700 -0.164 0.000 2.522 154 S HA -0.021 4.434 4.470 -0.026 0.000 0.227 154 S C 1.402 175.962 174.600 -0.066 0.000 0.986 154 S CA 0.703 58.847 58.200 -0.092 0.000 0.929 154 S CB -1.199 61.954 63.200 -0.078 0.000 0.769 154 S HN 0.211 nan 8.310 nan 0.000 0.529 155 N N 0.542 119.193 118.700 -0.082 0.000 2.268 155 N HA 0.344 5.069 4.740 -0.026 0.000 0.204 155 N C -0.970 174.526 175.510 -0.024 0.000 1.124 155 N CA -0.092 52.946 53.050 -0.021 0.000 0.838 155 N CB 0.246 38.750 38.487 0.028 0.000 0.994 155 N HN 0.366 nan 8.380 nan 0.000 0.489 156 L N 1.283 122.469 121.223 -0.062 0.000 2.294 156 L HA 0.573 4.897 4.340 -0.026 0.000 0.283 156 L C -0.303 176.544 176.870 -0.039 0.000 1.015 156 L CA -0.832 53.974 54.840 -0.057 0.000 0.831 156 L CB 1.489 43.492 42.059 -0.093 0.000 1.217 156 L HN -0.050 nan 8.230 nan 0.000 0.420 157 A N 3.727 126.536 122.820 -0.019 0.000 2.328 157 A HA 0.668 4.973 4.320 -0.026 0.000 0.284 157 A C -0.585 176.986 177.584 -0.022 0.000 1.160 157 A CA -0.382 51.649 52.037 -0.010 0.000 0.818 157 A CB 1.437 20.443 19.000 0.010 0.000 1.087 157 A HN 0.480 nan 8.150 nan 0.000 0.504 158 V N 3.805 123.711 119.914 -0.014 0.000 2.808 158 V HA 0.559 4.663 4.120 -0.026 0.000 0.308 158 V C -1.033 175.066 176.094 0.007 0.000 1.099 158 V CA -0.763 61.527 62.300 -0.017 0.000 0.920 158 V CB 2.127 33.935 31.823 -0.024 0.000 1.014 158 V HN 1.211 nan 8.190 nan 0.000 0.425 159 N N 3.443 122.152 118.700 0.014 0.000 2.604 159 N HA 0.389 5.113 4.740 -0.026 0.000 0.297 159 N C 0.521 176.059 175.510 0.046 0.000 1.266 159 N CA -0.314 52.755 53.050 0.032 0.000 0.961 159 N CB 0.544 39.053 38.487 0.036 0.000 1.166 159 N HN 0.616 nan 8.380 nan 0.000 0.601 160 E N -1.224 119.007 120.200 0.052 0.000 2.265 160 E HA -0.121 4.214 4.350 -0.026 0.000 0.196 160 E C -0.205 176.439 176.600 0.074 0.000 0.996 160 E CA 0.974 57.411 56.400 0.060 0.000 0.832 160 E CB -0.129 29.602 29.700 0.053 0.000 0.756 160 E HN 0.517 nan 8.360 nan 0.000 0.491 161 D N -0.444 120.001 120.400 0.076 0.000 2.325 161 D HA 0.041 4.666 4.640 -0.026 0.000 0.234 161 D C 0.209 176.607 176.300 0.163 0.000 1.122 161 D CA 0.098 54.156 54.000 0.096 0.000 0.850 161 D CB 0.025 40.875 40.800 0.084 0.000 0.921 161 D HN 0.121 nan 8.370 nan 0.000 0.513 162 C N 1.207 120.588 119.300 0.136 0.000 4.265 162 C HA -0.193 4.252 4.460 -0.026 0.000 0.287 162 C C 0.695 175.710 174.990 0.041 0.000 1.451 162 C CA 0.165 59.264 59.018 0.135 0.000 1.966 162 C CB -2.307 25.573 27.740 0.233 0.000 1.302 162 C HN 0.393 nan 8.230 nan 0.000 0.794 163 E N -0.390 119.838 120.200 0.048 0.000 2.338 163 E HA 0.537 4.871 4.350 -0.026 0.000 0.272 163 E C -0.095 176.439 176.600 -0.110 0.000 1.029 163 E CA -0.048 56.323 56.400 -0.048 0.000 0.872 163 E CB 0.972 30.683 29.700 0.018 0.000 1.015 163 E HN 0.555 nan 8.360 nan 0.000 0.417 164 L N 2.625 123.741 121.223 -0.179 0.000 2.386 164 L HA 0.491 4.816 4.340 -0.026 0.000 0.271 164 L C -1.353 175.448 176.870 -0.116 0.000 0.993 164 L CA -0.573 54.175 54.840 -0.154 0.000 0.819 164 L CB 1.178 43.105 42.059 -0.220 0.000 1.294 164 L HN 0.398 nan 8.230 nan 0.000 0.414 165 K N 5.369 125.730 120.400 -0.066 0.000 2.378 165 K HA 0.543 4.847 4.320 -0.026 0.000 0.252 165 K C -1.176 175.434 176.600 0.017 0.000 0.931 165 K CA -0.630 55.644 56.287 -0.022 0.000 0.794 165 K CB 2.544 35.047 32.500 0.005 0.000 1.181 165 K HN 0.517 nan 8.250 nan 0.000 0.425 166 I N 4.534 125.140 120.570 0.059 0.000 2.416 166 I HA 0.171 4.325 4.170 -0.026 0.000 0.288 166 I C -0.177 176.115 176.117 0.291 0.000 1.051 166 I CA -0.339 61.047 61.300 0.143 0.000 1.375 166 I CB 0.354 38.443 38.000 0.147 0.000 1.407 166 I HN 0.299 nan 8.210 nan 0.000 0.516 167 L N 5.320 126.673 121.223 0.217 0.000 2.334 167 L HA 0.442 4.767 4.340 -0.026 0.000 0.270 167 L C 0.330 177.213 176.870 0.022 0.000 1.018 167 L CA -0.749 54.140 54.840 0.082 0.000 0.811 167 L CB 1.052 43.118 42.059 0.012 0.000 1.271 167 L HN 0.613 nan 8.230 nan 0.000 0.443 168 D N 0.512 120.690 120.400 -0.370 0.000 2.911 168 D HA -0.212 4.413 4.640 -0.026 0.000 0.227 168 D C -0.295 175.618 176.300 -0.645 0.000 1.164 168 D CA 0.874 54.614 54.000 -0.433 0.000 0.782 168 D CB -1.176 39.531 40.800 -0.155 0.000 1.094 168 D HN 0.332 nan 8.370 nan 0.000 0.425 169 F N -0.991 118.655 119.950 -0.507 0.000 2.529 169 F HA 0.443 4.954 4.527 -0.026 0.000 0.365 169 F C 1.709 177.283 175.800 -0.378 0.000 1.102 169 F CA -0.071 57.457 58.000 -0.785 0.000 1.271 169 F CB 0.480 39.287 39.000 -0.322 0.000 1.120 169 F HN 0.021 nan 8.300 nan 0.000 0.579 170 G N 2.495 111.225 108.800 -0.117 0.000 2.176 170 G HA2 -0.238 3.707 3.960 -0.026 0.000 0.253 170 G HA3 -0.238 3.707 3.960 -0.026 0.000 0.253 170 G C -0.263 174.620 174.900 -0.028 0.000 0.979 170 G CA -0.029 45.078 45.100 0.011 0.000 0.641 170 G HN 0.769 nan 8.290 nan 0.000 0.530 171 L N 0.600 121.758 121.223 -0.109 0.000 2.275 171 L HA 0.702 5.026 4.340 -0.026 0.000 0.288 171 L C 0.652 177.494 176.870 -0.047 0.000 1.046 171 L CA -0.167 54.614 54.840 -0.098 0.000 0.805 171 L CB 1.822 43.780 42.059 -0.168 0.000 1.193 171 L HN 0.263 nan 8.230 nan 0.000 0.426 172 A N 2.425 125.231 122.820 -0.022 0.000 2.923 172 A HA 0.653 4.958 4.320 -0.026 0.000 0.343 172 A C 0.735 178.310 177.584 -0.015 0.000 1.199 172 A CA -0.260 51.792 52.037 0.024 0.000 0.878 172 A CB 0.335 19.380 19.000 0.075 0.000 1.104 172 A HN 0.871 nan 8.150 nan 0.000 0.483 173 R N 0.291 120.748 120.500 -0.071 0.000 2.517 173 R HA 0.214 4.538 4.340 -0.026 0.000 0.265 173 R C 0.399 176.610 176.300 -0.149 0.000 0.921 173 R CA 0.156 56.169 56.100 -0.145 0.000 1.054 173 R CB -0.452 29.701 30.300 -0.245 0.000 1.340 173 R HN 0.771 nan 8.270 nan 0.000 0.551 174 H N 2.064 121.114 119.070 -0.033 0.000 2.964 174 H HA 0.106 4.646 4.556 -0.026 0.000 0.328 174 H C 0.408 175.725 175.328 -0.018 0.000 1.030 174 H CA 1.255 57.284 56.048 -0.031 0.000 1.445 174 H CB 1.264 31.006 29.762 -0.033 0.000 1.449 174 H HN 0.564 nan 8.280 nan 0.000 0.581 175 T N 0.070 114.677 114.554 0.088 0.000 2.849 175 T HA 0.011 4.346 4.350 -0.026 0.000 0.284 175 T C 1.085 175.822 174.700 0.062 0.000 1.004 175 T CA -0.922 61.209 62.100 0.052 0.000 1.021 175 T CB 0.966 69.850 68.868 0.027 0.000 1.013 175 T HN 0.379 nan 8.240 nan 0.000 0.527 176 D N 0.385 120.810 120.400 0.043 0.000 2.144 176 D HA -0.091 4.534 4.640 -0.026 0.000 0.199 176 D C 1.606 177.933 176.300 0.046 0.000 0.984 176 D CA 1.478 55.504 54.000 0.043 0.000 0.834 176 D CB -0.411 40.401 40.800 0.019 0.000 0.955 176 D HN 0.840 nan 8.370 nan 0.000 0.465 177 D N 0.420 120.840 120.400 0.032 0.000 2.178 177 D HA -0.106 4.518 4.640 -0.026 0.000 0.202 177 D C 1.682 177.994 176.300 0.020 0.000 0.974 177 D CA 0.755 54.771 54.000 0.026 0.000 0.841 177 D CB 0.165 40.976 40.800 0.018 0.000 0.953 177 D HN 0.154 nan 8.370 nan 0.000 0.478 178 E N -0.869 119.346 120.200 0.025 0.000 2.204 178 E HA -0.119 4.215 4.350 -0.026 0.000 0.195 178 E C 1.300 177.870 176.600 -0.050 0.000 0.990 178 E CA 0.680 57.085 56.400 0.008 0.000 0.821 178 E CB 0.087 29.838 29.700 0.085 0.000 0.750 178 E HN 0.384 nan 8.360 nan 0.000 0.477 179 M N 0.254 119.843 119.600 -0.019 0.000 2.495 179 M HA 0.100 4.565 4.480 -0.026 0.000 0.237 179 M C 0.213 176.508 176.300 -0.007 0.000 1.131 179 M CA 0.552 55.818 55.300 -0.057 0.000 1.032 179 M CB 0.056 32.664 32.600 0.015 0.000 1.513 179 M HN -0.206 nan 8.290 nan 0.000 0.488 180 T N 1.010 115.587 114.554 0.039 0.000 2.829 180 T HA 0.637 4.971 4.350 -0.026 0.000 0.282 180 T C 0.722 175.457 174.700 0.057 0.000 0.990 180 T CA 0.391 62.550 62.100 0.098 0.000 1.028 180 T CB 1.769 70.689 68.868 0.086 0.000 0.951 180 T HN 0.621 nan 8.240 nan 0.000 0.460 181 G N 1.934 110.795 108.800 0.102 0.000 2.545 181 G HA2 -0.220 3.725 3.960 -0.026 0.000 0.216 181 G HA3 -0.220 3.725 3.960 -0.026 0.000 0.216 181 G C -0.816 174.200 174.900 0.193 0.000 1.314 181 G CA -0.612 44.570 45.100 0.137 0.000 0.906 181 G HN 0.749 nan 8.290 nan 0.000 0.563 182 Y N 1.701 122.072 120.300 0.118 0.000 2.636 182 Y HA 0.486 5.020 4.550 -0.026 0.000 0.334 182 Y C 0.812 176.784 175.900 0.119 0.000 1.286 182 Y CA -0.060 58.203 58.100 0.272 0.000 1.688 182 Y CB -0.179 38.435 38.460 0.257 0.000 1.662 182 Y HN 1.061 nan 8.280 nan 0.000 0.465 183 V N 1.118 120.755 119.914 -0.461 0.000 2.638 183 V HA 0.717 4.822 4.120 -0.026 0.000 0.306 183 V C 0.712 175.742 176.094 -1.772 0.000 1.052 183 V CA -0.415 61.374 62.300 -0.852 0.000 0.885 183 V CB 1.015 32.583 31.823 -0.425 0.000 0.999 183 V HN 0.494 nan 8.190 nan 0.000 0.424 184 A N 2.934 124.768 122.820 -1.642 0.000 2.032 184 A HA -0.129 4.175 4.320 -0.026 0.000 0.221 184 A C 2.133 179.390 177.584 -0.546 0.000 1.165 184 A CA 2.650 53.989 52.037 -1.164 0.000 0.645 184 A CB -0.963 17.782 19.000 -0.425 0.000 0.807 184 A HN 1.597 nan 8.150 nan 0.000 0.453 185 T N -3.176 111.070 114.554 -0.514 0.000 2.977 185 T HA -0.117 4.217 4.350 -0.026 0.000 0.271 185 T C 1.708 176.221 174.700 -0.311 0.000 1.105 185 T CA 1.503 63.383 62.100 -0.366 0.000 1.116 185 T CB -0.165 68.481 68.868 -0.370 0.000 0.878 185 T HN 0.533 nan 8.240 nan 0.000 0.509 186 R N -1.573 118.704 120.500 -0.372 0.000 2.419 186 R HA 0.187 4.512 4.340 -0.026 0.000 0.235 186 R C 1.115 177.386 176.300 -0.049 0.000 0.899 186 R CA -0.261 55.695 56.100 -0.240 0.000 1.048 186 R CB 0.252 30.354 30.300 -0.329 0.000 1.182 186 R HN 0.368 nan 8.270 nan 0.000 0.544 187 W N -0.088 121.139 121.300 -0.122 0.000 2.699 187 W HA -0.015 4.629 4.660 -0.027 0.000 0.249 187 W C 0.410 176.732 176.519 -0.330 0.000 1.280 187 W CA 0.442 57.620 57.345 -0.278 0.000 1.345 187 W CB -0.304 28.853 29.460 -0.504 0.000 1.128 187 W HN 0.134 nan 8.180 nan 0.000 0.642 188 Y N -0.599 119.853 120.300 0.252 0.000 2.507 188 Y HA 0.283 4.818 4.550 -0.026 0.000 0.254 188 Y C 1.164 177.225 175.900 0.268 0.000 1.171 188 Y CA -0.429 57.818 58.100 0.245 0.000 1.238 188 Y CB -0.148 38.383 38.460 0.117 0.000 1.148 188 Y HN -0.429 nan 8.280 nan 0.000 0.525 189 R N 1.452 122.103 120.500 0.252 0.000 2.357 189 R HA 0.549 4.873 4.340 -0.026 0.000 0.296 189 R C 0.160 176.406 176.300 -0.090 0.000 1.052 189 R CA -0.374 55.766 56.100 0.067 0.000 0.988 189 R CB 1.057 31.309 30.300 -0.080 0.000 1.025 189 R HN 0.180 nan 8.270 nan 0.000 0.469 190 A N 5.230 127.876 122.820 -0.290 0.000 2.462 190 A HA 0.177 4.481 4.320 -0.026 0.000 0.243 190 A C -1.268 175.819 177.584 -0.829 0.000 1.076 190 A CA -1.185 50.305 52.037 -0.911 0.000 0.773 190 A CB 0.111 18.789 19.000 -0.537 0.000 1.010 190 A HN 0.509 nan 8.150 nan 0.000 0.493 191 P HA -0.250 nan 4.420 nan 0.000 0.216 191 P C 1.119 177.720 177.300 -1.164 0.000 1.153 191 P CA 1.741 64.234 63.100 -1.011 0.000 0.858 191 P CB 0.011 31.072 31.700 -1.066 0.000 0.789 192 E N 0.206 119.841 120.200 -0.942 0.000 2.265 192 E HA -0.162 4.172 4.350 -0.026 0.000 0.196 192 E C 2.087 178.489 176.600 -0.329 0.000 0.996 192 E CA 0.894 56.953 56.400 -0.568 0.000 0.832 192 E CB -1.031 28.646 29.700 -0.038 0.000 0.756 192 E HN 0.341 nan 8.360 nan 0.000 0.491 193 I N -0.509 119.846 120.570 -0.357 0.000 3.081 193 I HA -0.003 4.152 4.170 -0.026 0.000 0.274 193 I C 2.568 178.538 176.117 -0.245 0.000 1.178 193 I CA 0.126 61.266 61.300 -0.266 0.000 1.460 193 I CB 0.057 37.766 38.000 -0.484 0.000 1.137 193 I HN 0.030 nan 8.210 nan 0.000 0.443 194 M N 0.492 119.896 119.600 -0.326 0.000 2.117 194 M HA -0.174 4.290 4.480 -0.026 0.000 0.262 194 M C 1.159 177.389 176.300 -0.116 0.000 1.065 194 M CA 1.974 57.142 55.300 -0.220 0.000 1.114 194 M CB 0.118 32.549 32.600 -0.282 0.000 1.361 194 M HN 0.235 nan 8.290 nan 0.000 0.408 195 L N -0.028 121.023 121.223 -0.286 0.000 2.857 195 L HA 0.188 4.513 4.340 -0.026 0.000 0.249 195 L C -0.103 176.735 176.870 -0.053 0.000 1.172 195 L CA -0.411 54.328 54.840 -0.169 0.000 0.980 195 L CB -0.013 41.903 42.059 -0.239 0.000 1.299 195 L HN 0.294 nan 8.230 nan 0.000 0.535 196 N N -0.072 118.589 118.700 -0.064 0.000 2.688 196 N HA -0.239 4.485 4.740 -0.026 0.000 0.258 196 N C 0.385 176.003 175.510 0.181 0.000 1.016 196 N CA 0.558 53.637 53.050 0.048 0.000 0.747 196 N CB -0.886 37.624 38.487 0.037 0.000 0.895 196 N HN 0.432 nan 8.380 nan 0.000 0.543 197 W N -0.028 121.267 121.300 -0.010 0.000 2.436 197 W HA 0.129 4.792 4.660 0.005 0.000 0.284 197 W C 1.665 178.171 176.519 -0.022 0.000 1.225 197 W CA 0.642 57.979 57.345 -0.014 0.000 1.271 197 W CB -0.134 29.317 29.460 -0.016 0.000 1.114 197 W HN 0.421 nan 8.180 nan 0.000 0.559 198 M N -2.460 117.260 119.600 0.200 0.000 2.790 198 M HA 0.257 4.721 4.480 -0.026 0.000 0.272 198 M C -0.933 175.376 176.300 0.015 0.000 1.168 198 M CA -0.761 54.595 55.300 0.094 0.000 0.829 198 M CB 1.466 34.162 32.600 0.160 0.000 1.675 198 M HN -0.221 nan 8.290 nan 0.000 0.505 199 H N 3.053 122.130 119.070 0.013 0.000 3.276 199 H HA 0.132 4.669 4.556 -0.031 0.000 0.247 199 H C -0.835 174.438 175.328 -0.092 0.000 0.991 199 H CA 0.799 56.773 56.048 -0.122 0.000 1.431 199 H CB -0.755 28.933 29.762 -0.124 0.000 1.548 199 H HN 0.576 nan 8.280 nan 0.000 0.513 200 Y N 2.501 122.852 120.300 0.084 0.000 2.220 200 Y HA 0.140 4.674 4.550 -0.028 0.000 0.347 200 Y C 0.549 176.477 175.900 0.048 0.000 1.311 200 Y CA -1.071 57.059 58.100 0.051 0.000 1.593 200 Y CB 0.421 38.889 38.460 0.014 0.000 1.419 200 Y HN 0.585 nan 8.280 nan 0.000 0.614 201 N N -2.172 116.714 118.700 0.310 0.000 3.479 201 N HA 0.151 4.876 4.740 -0.026 0.000 0.336 201 N C 0.108 175.697 175.510 0.132 0.000 1.623 201 N CA -0.423 52.732 53.050 0.175 0.000 0.759 201 N CB 0.265 38.793 38.487 0.068 0.000 2.016 201 N HN 0.705 nan 8.380 nan 0.000 0.637 202 Q N -1.206 118.578 119.800 -0.027 0.000 2.369 202 Q HA -0.058 4.266 4.340 -0.026 0.000 0.206 202 Q C 0.583 176.492 176.000 -0.153 0.000 0.963 202 Q CA 1.769 57.439 55.803 -0.221 0.000 0.894 202 Q CB -0.718 27.642 28.738 -0.631 0.000 0.965 202 Q HN 0.783 nan 8.270 nan 0.000 0.475 203 T N -0.480 114.059 114.554 -0.025 0.000 2.977 203 T HA -0.106 4.229 4.350 -0.026 0.000 0.271 203 T C 1.951 176.731 174.700 0.134 0.000 1.105 203 T CA 1.023 63.166 62.100 0.072 0.000 1.116 203 T CB -0.682 68.237 68.868 0.085 0.000 0.878 203 T HN 0.359 nan 8.240 nan 0.000 0.509 204 V N 0.493 120.466 119.914 0.099 0.000 2.469 204 V HA -0.166 3.938 4.120 -0.026 0.000 0.251 204 V C 1.980 178.173 176.094 0.165 0.000 1.064 204 V CA 1.979 64.331 62.300 0.086 0.000 1.066 204 V CB -0.763 31.024 31.823 -0.059 0.000 0.667 204 V HN 0.232 nan 8.190 nan 0.000 0.461 205 D N 0.585 121.096 120.400 0.185 0.000 2.183 205 D HA -0.028 4.597 4.640 -0.026 0.000 0.203 205 D C 2.198 178.611 176.300 0.190 0.000 0.969 205 D CA 1.312 55.435 54.000 0.204 0.000 0.842 205 D CB -0.088 40.905 40.800 0.322 0.000 0.957 205 D HN 0.436 nan 8.370 nan 0.000 0.484 206 I N 0.378 121.081 120.570 0.221 0.000 2.315 206 I HA -0.203 3.951 4.170 -0.026 0.000 0.248 206 I C 2.378 178.603 176.117 0.179 0.000 1.117 206 I CA 0.626 62.028 61.300 0.170 0.000 1.404 206 I CB -1.020 37.079 38.000 0.164 0.000 1.071 206 I HN 0.265 nan 8.210 nan 0.000 0.419 207 W N 2.338 123.684 121.300 0.077 0.000 2.317 207 W HA -0.280 4.367 4.660 -0.021 0.000 0.318 207 W C 2.570 179.156 176.519 0.112 0.000 1.227 207 W CA 2.172 59.573 57.345 0.093 0.000 1.269 207 W CB -0.327 29.174 29.460 0.068 0.000 1.155 207 W HN 0.123 nan 8.180 nan 0.000 0.484 208 S N 0.765 116.649 115.700 0.306 0.000 2.370 208 S HA -0.207 4.248 4.470 -0.026 0.000 0.226 208 S C 1.842 176.496 174.600 0.089 0.000 1.033 208 S CA 1.829 60.161 58.200 0.221 0.000 1.011 208 S CB -0.928 62.369 63.200 0.163 0.000 0.852 208 S HN 0.151 nan 8.310 nan 0.000 0.457 209 V N 1.908 121.843 119.914 0.035 0.000 2.332 209 V HA -0.198 3.907 4.120 -0.026 0.000 0.248 209 V C 2.664 178.734 176.094 -0.039 0.000 1.055 209 V CA 2.010 64.303 62.300 -0.011 0.000 1.038 209 V CB -1.628 30.186 31.823 -0.014 0.000 0.651 209 V HN 0.602 nan 8.190 nan 0.000 0.450 210 G N -1.243 107.501 108.800 -0.094 0.000 2.418 210 G HA2 -0.272 3.673 3.960 -0.026 0.000 0.217 210 G HA3 -0.272 3.673 3.960 -0.026 0.000 0.217 210 G C 1.737 176.516 174.900 -0.202 0.000 1.158 210 G CA 1.303 46.293 45.100 -0.184 0.000 0.771 210 G HN 0.539 nan 8.290 nan 0.000 0.545 211 C N 0.300 119.494 119.300 -0.176 0.000 2.413 211 C HA -0.005 4.439 4.460 -0.026 0.000 0.276 211 C C 2.845 177.867 174.990 0.053 0.000 1.236 211 C CA 0.635 59.600 59.018 -0.088 0.000 1.735 211 C CB -1.006 26.787 27.740 0.089 0.000 2.031 211 C HN 0.481 nan 8.230 nan 0.000 0.474 212 I N 0.194 120.841 120.570 0.128 0.000 2.202 212 I HA -0.271 3.883 4.170 -0.026 0.000 0.242 212 I C 2.657 178.786 176.117 0.020 0.000 1.091 212 I CA 1.686 63.048 61.300 0.104 0.000 1.368 212 I CB -0.453 37.552 38.000 0.007 0.000 1.058 212 I HN 0.371 nan 8.210 nan 0.000 0.410 213 M N 0.675 120.257 119.600 -0.029 0.000 2.086 213 M HA -0.238 4.226 4.480 -0.026 0.000 0.261 213 M C 2.462 178.698 176.300 -0.107 0.000 1.067 213 M CA 2.264 57.532 55.300 -0.053 0.000 1.116 213 M CB -0.160 32.391 32.600 -0.083 0.000 1.348 213 M HN 0.277 nan 8.290 nan 0.000 0.407 214 A N 0.021 122.736 122.820 -0.174 0.000 1.917 214 A HA -0.281 4.024 4.320 -0.026 0.000 0.219 214 A C 1.944 179.491 177.584 -0.062 0.000 1.182 214 A CA 2.256 54.171 52.037 -0.203 0.000 0.633 214 A CB -1.039 17.839 19.000 -0.203 0.000 0.819 214 A HN 0.743 nan 8.150 nan 0.000 0.448 215 E N -0.246 119.933 120.200 -0.035 0.000 2.106 215 E HA -0.131 4.204 4.350 -0.026 0.000 0.192 215 E C 1.888 178.499 176.600 0.020 0.000 0.984 215 E CA 0.925 57.328 56.400 0.004 0.000 0.806 215 E CB -0.204 29.535 29.700 0.064 0.000 0.750 215 E HN 0.657 nan 8.360 nan 0.000 0.458 216 L N 0.456 121.691 121.223 0.021 0.000 2.141 216 L HA -0.171 4.154 4.340 -0.026 0.000 0.209 216 L C 2.431 179.320 176.870 0.031 0.000 1.094 216 L CA 0.721 55.581 54.840 0.034 0.000 0.763 216 L CB -0.311 41.776 42.059 0.047 0.000 0.908 216 L HN 0.252 nan 8.230 nan 0.000 0.437 217 L N -0.690 120.540 121.223 0.011 0.000 2.095 217 L HA -0.108 4.217 4.340 -0.026 0.000 0.204 217 L C 2.616 179.507 176.870 0.035 0.000 1.080 217 L CA 1.749 56.600 54.840 0.017 0.000 0.759 217 L CB -0.670 41.368 42.059 -0.034 0.000 0.914 217 L HN 0.405 nan 8.230 nan 0.000 0.439 218 T N -4.616 109.961 114.554 0.039 0.000 3.014 218 T HA 0.231 4.566 4.350 -0.026 0.000 0.250 218 T C 1.495 176.200 174.700 0.008 0.000 1.060 218 T CA 0.498 62.619 62.100 0.034 0.000 1.040 218 T CB 0.687 69.579 68.868 0.039 0.000 0.971 218 T HN 0.409 nan 8.240 nan 0.000 0.497 219 G N 1.821 110.627 108.800 0.010 0.000 2.162 219 G HA2 -0.209 3.735 3.960 -0.026 0.000 0.260 219 G HA3 -0.209 3.735 3.960 -0.026 0.000 0.260 219 G C 0.028 174.925 174.900 -0.005 0.000 0.976 219 G CA -0.073 45.032 45.100 0.007 0.000 0.655 219 G HN 0.655 nan 8.290 nan 0.000 0.533 220 R N 0.101 120.585 120.500 -0.026 0.000 2.686 220 R HA 0.521 4.846 4.340 -0.026 0.000 0.283 220 R C 0.034 176.274 176.300 -0.101 0.000 0.978 220 R CA -0.402 55.660 56.100 -0.063 0.000 0.897 220 R CB 0.829 31.075 30.300 -0.090 0.000 1.192 220 R HN 0.155 nan 8.270 nan 0.000 0.457 221 T N 2.822 117.287 114.554 -0.148 0.000 2.905 221 T HA -0.043 4.291 4.350 -0.026 0.000 0.299 221 T C 1.588 176.079 174.700 -0.347 0.000 1.024 221 T CA -0.046 61.897 62.100 -0.261 0.000 1.151 221 T CB 0.463 69.047 68.868 -0.474 0.000 0.987 221 T HN 0.367 nan 8.240 nan 0.000 0.535 222 L N 2.527 123.500 121.223 -0.417 0.000 2.044 222 L HA 0.257 4.582 4.340 -0.026 0.000 0.205 222 L C 0.299 176.715 176.870 -0.757 0.000 1.075 222 L CA 1.686 56.145 54.840 -0.636 0.000 0.747 222 L CB -0.111 41.442 42.059 -0.844 0.000 0.903 222 L HN 0.622 nan 8.230 nan 0.000 0.435 223 F N 1.220 121.005 119.950 -0.275 0.000 2.531 223 F HA 0.413 4.927 4.527 -0.022 0.000 0.333 223 F C -2.088 173.397 175.800 -0.525 0.000 1.292 223 F CA -2.745 55.105 58.000 -0.250 0.000 1.184 223 F CB 0.208 39.168 39.000 -0.067 0.000 1.426 223 F HN 0.021 nan 8.300 nan 0.000 0.559 224 P HA 0.136 nan 4.420 nan 0.000 0.220 224 P C 0.660 177.679 177.300 -0.467 0.000 1.806 224 P CA 0.194 62.520 63.100 -1.290 0.000 0.976 224 P CB 0.259 31.401 31.700 -0.931 0.000 1.952 225 G N 1.116 109.825 108.800 -0.151 0.000 2.432 225 G HA2 0.167 4.112 3.960 -0.026 0.000 0.239 225 G HA3 0.167 4.112 3.960 -0.026 0.000 0.239 225 G C 1.173 176.325 174.900 0.420 0.000 1.291 225 G CA -0.110 45.097 45.100 0.178 0.000 0.863 225 G HN 0.315 nan 8.290 nan 0.000 0.560 226 T N -1.798 112.957 114.554 0.336 0.000 3.081 226 T HA 0.212 4.546 4.350 -0.026 0.000 0.255 226 T C 0.403 175.255 174.700 0.254 0.000 1.113 226 T CA 0.801 63.117 62.100 0.359 0.000 1.082 226 T CB -0.246 68.734 68.868 0.186 0.000 0.939 226 T HN 0.770 nan 8.240 nan 0.000 0.506 227 D N -1.652 118.872 120.400 0.206 0.000 2.738 227 D HA 0.223 4.847 4.640 -0.026 0.000 0.308 227 D C 0.026 176.428 176.300 0.170 0.000 1.311 227 D CA -0.841 53.272 54.000 0.189 0.000 0.799 227 D CB 0.097 40.996 40.800 0.166 0.000 1.332 227 D HN -0.092 nan 8.370 nan 0.000 0.441 228 H N -0.518 118.571 119.070 0.033 0.000 2.352 228 H HA 0.027 4.567 4.556 -0.027 0.000 0.299 228 H C 1.538 176.872 175.328 0.010 0.000 1.097 228 H CA 1.628 57.677 56.048 0.002 0.000 1.311 228 H CB -0.054 29.687 29.762 -0.036 0.000 1.377 228 H HN 0.323 nan 8.280 nan 0.000 0.504 229 I N 0.158 120.819 120.570 0.152 0.000 2.333 229 I HA -0.158 3.996 4.170 -0.026 0.000 0.246 229 I C 2.061 178.248 176.117 0.118 0.000 1.106 229 I CA 1.191 62.561 61.300 0.116 0.000 1.411 229 I CB -0.920 37.117 38.000 0.062 0.000 1.082 229 I HN 0.249 nan 8.210 nan 0.000 0.420 230 D N 0.734 121.198 120.400 0.107 0.000 2.123 230 D HA -0.278 4.347 4.640 -0.026 0.000 0.196 230 D C 2.252 178.602 176.300 0.083 0.000 0.992 230 D CA 1.490 55.547 54.000 0.096 0.000 0.833 230 D CB 0.043 40.904 40.800 0.103 0.000 0.954 230 D HN 0.324 nan 8.370 nan 0.000 0.455 231 Q N -0.790 119.059 119.800 0.081 0.000 2.079 231 Q HA -0.134 4.191 4.340 -0.026 0.000 0.200 231 Q C 2.195 178.176 176.000 -0.031 0.000 0.974 231 Q CA 0.908 56.738 55.803 0.045 0.000 0.840 231 Q CB -0.212 28.555 28.738 0.049 0.000 0.898 231 Q HN 0.365 nan 8.270 nan 0.000 0.430 232 L N 1.180 122.396 121.223 -0.011 0.000 2.042 232 L HA -0.218 4.107 4.340 -0.026 0.000 0.210 232 L C 1.891 178.766 176.870 0.008 0.000 1.076 232 L CA 1.930 56.758 54.840 -0.019 0.000 0.749 232 L CB -0.264 41.850 42.059 0.092 0.000 0.893 232 L HN 0.086 nan 8.230 nan 0.000 0.432 233 K N -0.838 119.594 120.400 0.053 0.000 2.057 233 K HA -0.122 4.183 4.320 -0.026 0.000 0.206 233 K C 2.072 178.696 176.600 0.040 0.000 1.050 233 K CA 1.569 57.890 56.287 0.056 0.000 0.935 233 K CB -0.302 32.241 32.500 0.071 0.000 0.715 233 K HN 0.351 nan 8.250 nan 0.000 0.439 234 L N 0.788 122.035 121.223 0.040 0.000 2.083 234 L HA -0.191 4.134 4.340 -0.026 0.000 0.209 234 L C 2.336 179.253 176.870 0.078 0.000 1.083 234 L CA 1.140 56.037 54.840 0.096 0.000 0.752 234 L CB -0.432 41.727 42.059 0.168 0.000 0.899 234 L HN 0.182 nan 8.230 nan 0.000 0.433 235 I N -0.305 120.136 120.570 -0.214 0.000 2.202 235 I HA -0.296 3.858 4.170 -0.026 0.000 0.242 235 I C 2.382 178.485 176.117 -0.024 0.000 1.091 235 I CA 1.337 62.365 61.300 -0.454 0.000 1.368 235 I CB -0.202 37.459 38.000 -0.564 0.000 1.058 235 I HN 0.202 nan 8.210 nan 0.000 0.410 236 L N 0.251 121.481 121.223 0.012 0.000 2.201 236 L HA -0.176 4.149 4.340 -0.026 0.000 0.212 236 L C 2.688 179.612 176.870 0.090 0.000 1.105 236 L CA 0.761 55.646 54.840 0.075 0.000 0.775 236 L CB -0.578 41.519 42.059 0.064 0.000 0.913 236 L HN 0.234 nan 8.230 nan 0.000 0.440 237 R N 0.991 121.539 120.500 0.080 0.000 2.081 237 R HA -0.187 4.137 4.340 -0.026 0.000 0.235 237 R C 2.048 178.407 176.300 0.098 0.000 1.131 237 R CA 1.700 57.845 56.100 0.075 0.000 0.960 237 R CB -0.773 29.562 30.300 0.057 0.000 0.856 237 R HN 0.218 nan 8.270 nan 0.000 0.436 238 L N 0.022 121.335 121.223 0.150 0.000 2.044 238 L HA 0.004 4.329 4.340 -0.026 0.000 0.205 238 L C 1.939 178.969 176.870 0.266 0.000 1.075 238 L CA 1.886 56.822 54.840 0.159 0.000 0.747 238 L CB -0.232 41.966 42.059 0.232 0.000 0.903 238 L HN 0.212 nan 8.230 nan 0.000 0.435 239 V N -2.663 117.432 119.914 0.302 0.000 3.621 239 V HA 0.610 4.715 4.120 -0.026 0.000 0.285 239 V C 0.841 177.070 176.094 0.226 0.000 1.346 239 V CA 0.125 62.630 62.300 0.342 0.000 1.104 239 V CB -0.989 31.083 31.823 0.415 0.000 0.913 239 V HN 0.629 nan 8.190 nan 0.000 0.432 240 G N 1.081 109.982 108.800 0.169 0.000 2.690 240 G HA2 -0.024 3.920 3.960 -0.026 0.000 0.686 240 G HA3 -0.024 3.920 3.960 -0.026 0.000 0.686 240 G C -0.264 174.695 174.900 0.099 0.000 1.277 240 G CA -0.304 44.865 45.100 0.116 0.000 0.799 240 G HN 1.313 nan 8.290 nan 0.000 0.613 241 T N 0.208 114.799 114.554 0.062 0.000 2.899 241 T HA 0.606 4.941 4.350 -0.026 0.000 0.295 241 T C -2.076 172.643 174.700 0.030 0.000 1.033 241 T CA -0.896 61.227 62.100 0.038 0.000 1.084 241 T CB 1.277 70.146 68.868 0.002 0.000 0.979 241 T HN 0.531 nan 8.240 nan 0.000 0.532 242 P HA 0.266 nan 4.420 nan 0.000 0.265 242 P C 0.670 177.954 177.300 -0.027 0.000 1.193 242 P CA 0.039 63.128 63.100 -0.018 0.000 0.765 242 P CB 0.107 31.746 31.700 -0.103 0.000 0.823 243 G N 1.549 110.342 108.800 -0.012 0.000 2.588 243 G HA2 0.344 4.289 3.960 -0.026 0.000 0.278 243 G HA3 0.344 4.289 3.960 -0.026 0.000 0.278 243 G C 1.082 175.962 174.900 -0.033 0.000 1.307 243 G CA 0.016 45.107 45.100 -0.015 0.000 1.016 243 G HN 0.467 nan 8.290 nan 0.000 0.503 244 A N -1.295 121.508 122.820 -0.028 0.000 1.930 244 A HA -0.013 4.292 4.320 -0.026 0.000 0.217 244 A C 2.056 179.619 177.584 -0.035 0.000 1.175 244 A CA 1.982 53.998 52.037 -0.035 0.000 0.627 244 A CB -0.513 18.472 19.000 -0.026 0.000 0.815 244 A HN 0.739 nan 8.150 nan 0.000 0.443 245 E N -0.542 119.645 120.200 -0.021 0.000 2.077 245 E HA -0.200 4.134 4.350 -0.026 0.000 0.193 245 E C 1.910 178.497 176.600 -0.022 0.000 0.989 245 E CA 1.434 57.825 56.400 -0.015 0.000 0.800 245 E CB -0.158 29.542 29.700 -0.001 0.000 0.746 245 E HN 0.447 nan 8.360 nan 0.000 0.452 246 L N 1.127 122.334 121.223 -0.026 0.000 2.056 246 L HA -0.116 4.208 4.340 -0.026 0.000 0.207 246 L C 2.186 178.999 176.870 -0.096 0.000 1.078 246 L CA 1.331 56.149 54.840 -0.036 0.000 0.749 246 L CB -0.621 41.426 42.059 -0.020 0.000 0.901 246 L HN 0.196 nan 8.230 nan 0.000 0.433 247 L N -0.453 120.698 121.223 -0.120 0.000 2.013 247 L HA -0.322 4.002 4.340 -0.026 0.000 0.212 247 L C 2.647 179.440 176.870 -0.129 0.000 1.073 247 L CA 1.837 56.578 54.840 -0.164 0.000 0.753 247 L CB -0.592 41.386 42.059 -0.135 0.000 0.890 247 L HN 0.291 nan 8.230 nan 0.000 0.432 248 K N 0.138 120.490 120.400 -0.080 0.000 2.044 248 K HA -0.234 4.071 4.320 -0.026 0.000 0.210 248 K C 2.008 178.579 176.600 -0.049 0.000 1.049 248 K CA 1.681 57.935 56.287 -0.055 0.000 0.927 248 K CB -0.154 32.326 32.500 -0.033 0.000 0.713 248 K HN 0.346 nan 8.250 nan 0.000 0.443 249 K N 0.582 120.957 120.400 -0.042 0.000 2.362 249 K HA -0.024 4.281 4.320 -0.026 0.000 0.200 249 K C 0.643 177.231 176.600 -0.020 0.000 1.046 249 K CA 0.503 56.782 56.287 -0.014 0.000 0.952 249 K CB -0.083 32.423 32.500 0.009 0.000 0.753 249 K HN 0.163 nan 8.250 nan 0.000 0.466 250 I N 3.020 123.535 120.570 -0.091 0.000 2.460 250 I HA -0.086 4.068 4.170 -0.026 0.000 0.297 250 I C 1.269 177.345 176.117 -0.069 0.000 1.139 250 I CA -0.123 61.100 61.300 -0.128 0.000 1.340 250 I CB 0.473 38.249 38.000 -0.373 0.000 1.444 250 I HN 0.149 nan 8.210 nan 0.000 0.557 251 S N 1.933 117.631 115.700 -0.003 0.000 2.547 251 S HA -0.063 4.391 4.470 -0.026 0.000 0.235 251 S C 1.081 175.685 174.600 0.007 0.000 0.980 251 S CA -0.070 58.138 58.200 0.014 0.000 0.941 251 S CB -0.045 63.189 63.200 0.057 0.000 0.763 251 S HN 0.537 nan 8.310 nan 0.000 0.532 252 S N 1.847 117.547 115.700 -0.000 0.000 2.681 252 S HA 0.215 4.670 4.470 -0.026 0.000 0.313 252 S C 0.999 175.589 174.600 -0.016 0.000 1.137 252 S CA -0.578 57.628 58.200 0.010 0.000 1.045 252 S CB 0.344 63.580 63.200 0.061 0.000 1.208 252 S HN 0.557 nan 8.310 nan 0.000 0.523 253 E N 2.846 123.039 120.200 -0.011 0.000 2.130 253 E HA -0.156 4.178 4.350 -0.026 0.000 0.196 253 E C 1.836 178.432 176.600 -0.007 0.000 0.998 253 E CA 1.207 57.596 56.400 -0.018 0.000 0.806 253 E CB -0.032 29.663 29.700 -0.009 0.000 0.738 253 E HN 0.640 nan 8.360 nan 0.000 0.459 254 S N -0.482 115.225 115.700 0.012 0.000 2.345 254 S HA -0.142 4.313 4.470 -0.026 0.000 0.220 254 S C 1.983 176.618 174.600 0.059 0.000 1.031 254 S CA 1.225 59.444 58.200 0.031 0.000 0.996 254 S CB -0.253 62.965 63.200 0.029 0.000 0.882 254 S HN 0.449 nan 8.310 nan 0.000 0.445 255 A N 1.805 124.664 122.820 0.065 0.000 1.865 255 A HA -0.179 4.125 4.320 -0.026 0.000 0.217 255 A C 2.155 179.712 177.584 -0.044 0.000 1.191 255 A CA 2.045 54.139 52.037 0.095 0.000 0.623 255 A CB -0.889 18.189 19.000 0.130 0.000 0.826 255 A HN 0.611 nan 8.150 nan 0.000 0.444 256 R N -0.335 120.076 120.500 -0.148 0.000 2.096 256 R HA -0.226 4.099 4.340 -0.026 0.000 0.240 256 R C 2.143 178.381 176.300 -0.103 0.000 1.139 256 R CA 2.076 58.061 56.100 -0.192 0.000 0.952 256 R CB -0.509 29.698 30.300 -0.155 0.000 0.854 256 R HN 0.723 nan 8.270 nan 0.000 0.436 257 N N -1.194 117.486 118.700 -0.033 0.000 2.149 257 N HA -0.244 4.480 4.740 -0.026 0.000 0.188 257 N C 1.689 177.223 175.510 0.040 0.000 1.019 257 N CA 1.318 54.368 53.050 -0.000 0.000 0.857 257 N CB -0.159 38.342 38.487 0.023 0.000 0.997 257 N HN 0.291 nan 8.380 nan 0.000 0.426 258 Y N 1.047 121.329 120.300 -0.030 0.000 2.163 258 Y HA -0.023 4.511 4.550 -0.027 0.000 0.288 258 Y C 1.789 177.683 175.900 -0.010 0.000 1.136 258 Y CA 1.246 59.344 58.100 -0.004 0.000 1.147 258 Y CB -0.370 38.108 38.460 0.030 0.000 0.987 258 Y HN 0.074 nan 8.280 nan 0.000 0.509 259 I N 0.503 120.931 120.570 -0.235 0.000 2.208 259 I HA -0.364 3.790 4.170 -0.026 0.000 0.245 259 I C 2.260 178.217 176.117 -0.267 0.000 1.097 259 I CA 1.752 62.863 61.300 -0.315 0.000 1.363 259 I CB -0.485 37.363 38.000 -0.253 0.000 1.051 259 I HN 0.293 nan 8.210 nan 0.000 0.413 260 Q N 0.028 119.715 119.800 -0.189 0.000 2.437 260 Q HA -0.139 4.185 4.340 -0.026 0.000 0.210 260 Q C 2.233 178.157 176.000 -0.127 0.000 0.972 260 Q CA 1.451 57.173 55.803 -0.135 0.000 0.903 260 Q CB -0.118 28.563 28.738 -0.095 0.000 0.967 260 Q HN 0.625 nan 8.270 nan 0.000 0.486 261 S N -0.358 115.241 115.700 -0.169 0.000 2.489 261 S HA 0.020 4.475 4.470 -0.026 0.000 0.228 261 S C 0.776 175.283 174.600 -0.155 0.000 0.995 261 S CA -0.059 58.060 58.200 -0.134 0.000 0.934 261 S CB -0.067 63.075 63.200 -0.097 0.000 0.771 261 S HN 0.176 nan 8.310 nan 0.000 0.522 262 L N 2.604 123.696 121.223 -0.218 0.000 2.371 262 L HA 0.286 4.610 4.340 -0.026 0.000 0.272 262 L C 0.227 177.042 176.870 -0.092 0.000 1.124 262 L CA -0.606 54.133 54.840 -0.168 0.000 0.816 262 L CB 0.633 42.567 42.059 -0.209 0.000 1.129 262 L HN 0.056 nan 8.230 nan 0.000 0.448 263 T N 2.877 117.397 114.554 -0.057 0.000 2.866 263 T HA -0.022 4.312 4.350 -0.026 0.000 0.293 263 T C 0.248 174.931 174.700 -0.029 0.000 1.005 263 T CA -0.088 61.992 62.100 -0.034 0.000 1.162 263 T CB 0.002 68.859 68.868 -0.018 0.000 0.968 263 T HN 0.469 nan 8.240 nan 0.000 0.530 264 Q N 2.919 122.704 119.800 -0.025 0.000 2.330 264 Q HA 0.280 4.605 4.340 -0.026 0.000 0.279 264 Q C -0.194 175.805 176.000 -0.000 0.000 1.024 264 Q CA 0.492 56.286 55.803 -0.015 0.000 0.900 264 Q CB 0.441 29.171 28.738 -0.015 0.000 1.221 264 Q HN 0.580 nan 8.270 nan 0.000 0.396 265 M N 3.984 123.591 119.600 0.011 0.000 2.393 265 M HA 0.444 4.909 4.480 -0.026 0.000 0.299 265 M C -2.377 173.946 176.300 0.038 0.000 1.103 265 M CA -2.129 53.185 55.300 0.024 0.000 0.910 265 M CB 2.399 35.017 32.600 0.031 0.000 1.659 265 M HN 0.406 nan 8.290 nan 0.000 0.445 266 P HA 0.178 nan 4.420 nan 0.000 0.276 266 P C -1.351 175.997 177.300 0.081 0.000 1.244 266 P CA -0.529 62.603 63.100 0.054 0.000 0.801 266 P CB 0.804 32.530 31.700 0.044 0.000 1.006 267 K N 2.700 123.160 120.400 0.101 0.000 2.451 267 K HA 0.094 4.398 4.320 -0.026 0.000 0.280 267 K C 0.297 176.992 176.600 0.159 0.000 1.020 267 K CA -0.003 56.377 56.287 0.155 0.000 1.008 267 K CB -0.008 32.582 32.500 0.150 0.000 0.917 267 K HN 0.394 nan 8.250 nan 0.000 0.478 268 M N 2.790 122.507 119.600 0.195 0.000 2.198 268 M HA 0.007 4.472 4.480 -0.026 0.000 0.315 268 M C 0.655 177.105 176.300 0.251 0.000 1.134 268 M CA -0.285 55.107 55.300 0.153 0.000 1.171 268 M CB 0.408 33.044 32.600 0.059 0.000 1.413 268 M HN 0.634 nan 8.290 nan 0.000 0.467 269 N N 0.854 119.653 118.700 0.167 0.000 2.411 269 N HA 0.059 4.783 4.740 -0.026 0.000 0.259 269 N C -0.092 175.577 175.510 0.266 0.000 1.103 269 N CA 0.150 53.321 53.050 0.202 0.000 0.954 269 N CB 0.475 39.025 38.487 0.105 0.000 1.085 269 N HN 0.435 nan 8.380 nan 0.000 0.485 270 F N 2.574 122.569 119.950 0.076 0.000 2.293 270 F HA 0.029 4.540 4.527 -0.027 0.000 0.300 270 F C 2.270 178.173 175.800 0.173 0.000 1.086 270 F CA 0.821 58.923 58.000 0.170 0.000 1.375 270 F CB -0.687 38.449 39.000 0.228 0.000 1.045 270 F HN 0.698 nan 8.300 nan 0.000 0.516 271 A N -0.192 122.786 122.820 0.263 0.000 2.015 271 A HA -0.156 4.149 4.320 -0.026 0.000 0.219 271 A C 1.968 179.598 177.584 0.076 0.000 1.163 271 A CA 1.633 53.764 52.037 0.156 0.000 0.646 271 A CB -0.542 18.523 19.000 0.108 0.000 0.806 271 A HN 0.305 nan 8.150 nan 0.000 0.448 272 N N -0.557 118.163 118.700 0.034 0.000 2.373 272 N HA 0.033 4.758 4.740 -0.026 0.000 0.181 272 N C 1.410 176.841 175.510 -0.131 0.000 1.082 272 N CA 0.883 53.913 53.050 -0.032 0.000 0.885 272 N CB 0.320 38.792 38.487 -0.025 0.000 0.977 272 N HN 0.297 nan 8.380 nan 0.000 0.462 273 V N -0.129 119.639 119.914 -0.243 0.000 2.374 273 V HA 0.040 4.144 4.120 -0.026 0.000 0.241 273 V C 0.331 176.033 176.094 -0.655 0.000 1.034 273 V CA 0.981 62.937 62.300 -0.573 0.000 1.037 273 V CB -0.279 30.954 31.823 -0.983 0.000 0.682 273 V HN 0.030 nan 8.190 nan 0.000 0.463 274 F N 0.943 120.822 119.950 -0.118 0.000 2.560 274 F HA 0.452 4.963 4.527 -0.027 0.000 0.338 274 F C 0.408 176.177 175.800 -0.053 0.000 1.201 274 F CA -0.538 57.405 58.000 -0.095 0.000 1.291 274 F CB -0.784 38.159 39.000 -0.095 0.000 1.627 274 F HN -0.026 nan 8.300 nan 0.000 0.588 275 I N 1.667 122.251 120.570 0.024 0.000 2.668 275 I HA 0.118 4.272 4.170 -0.026 0.000 0.285 275 I C 1.422 177.564 176.117 0.042 0.000 1.168 275 I CA 0.881 62.194 61.300 0.021 0.000 1.424 275 I CB 0.127 38.118 38.000 -0.015 0.000 1.377 275 I HN 0.789 nan 8.210 nan 0.000 0.560 276 G N 4.202 113.029 108.800 0.044 0.000 2.225 276 G HA2 -0.234 3.711 3.960 -0.026 0.000 0.254 276 G HA3 -0.234 3.711 3.960 -0.026 0.000 0.254 276 G C 0.416 175.345 174.900 0.049 0.000 0.988 276 G CA -0.023 45.100 45.100 0.039 0.000 0.625 276 G HN 0.972 nan 8.290 nan 0.000 0.527 277 A N 0.097 122.955 122.820 0.064 0.000 2.386 277 A HA 0.565 4.870 4.320 -0.026 0.000 0.248 277 A C 0.733 178.339 177.584 0.037 0.000 1.082 277 A CA 0.416 52.482 52.037 0.049 0.000 0.789 277 A CB 0.213 19.237 19.000 0.040 0.000 1.025 277 A HN 0.843 nan 8.150 nan 0.000 0.490 278 N N 1.550 120.275 118.700 0.040 0.000 2.301 278 N HA -0.012 4.712 4.740 -0.026 0.000 0.267 278 N C -1.763 173.750 175.510 0.005 0.000 1.304 278 N CA -1.153 51.929 53.050 0.054 0.000 0.851 278 N CB 0.644 39.218 38.487 0.144 0.000 1.070 278 N HN 0.193 nan 8.380 nan 0.000 0.483 279 P HA -0.116 nan 4.420 nan 0.000 0.218 279 P C 1.376 178.677 177.300 0.002 0.000 1.146 279 P CA 1.055 64.165 63.100 0.017 0.000 0.813 279 P CB 0.265 31.984 31.700 0.031 0.000 0.778 280 L N -1.528 119.710 121.223 0.025 0.000 2.109 280 L HA -0.091 4.234 4.340 -0.026 0.000 0.207 280 L C 2.460 179.206 176.870 -0.207 0.000 1.086 280 L CA 1.244 56.124 54.840 0.067 0.000 0.760 280 L CB -1.085 41.094 42.059 0.200 0.000 0.910 280 L HN -0.049 nan 8.230 nan 0.000 0.437 281 A N 0.016 122.549 122.820 -0.479 0.000 1.858 281 A HA -0.157 4.148 4.320 -0.026 0.000 0.216 281 A C 2.339 179.632 177.584 -0.485 0.000 1.190 281 A CA 1.863 53.381 52.037 -0.864 0.000 0.617 281 A CB -0.872 17.703 19.000 -0.707 0.000 0.827 281 A HN 0.158 nan 8.150 nan 0.000 0.443 282 V N 0.598 120.354 119.914 -0.263 0.000 2.255 282 V HA -0.311 3.793 4.120 -0.026 0.000 0.247 282 V C 2.359 178.384 176.094 -0.114 0.000 1.051 282 V CA 2.624 64.848 62.300 -0.126 0.000 1.018 282 V CB -0.991 30.855 31.823 0.037 0.000 0.641 282 V HN 0.758 nan 8.190 nan 0.000 0.445 283 D N -0.312 120.031 120.400 -0.094 0.000 2.116 283 D HA -0.227 4.397 4.640 -0.026 0.000 0.193 283 D C 1.961 178.158 176.300 -0.172 0.000 0.998 283 D CA 1.650 55.609 54.000 -0.068 0.000 0.836 283 D CB -0.155 40.686 40.800 0.069 0.000 0.951 283 D HN 0.285 nan 8.370 nan 0.000 0.449 284 L N 0.109 121.127 121.223 -0.341 0.000 2.027 284 L HA -0.021 4.303 4.340 -0.026 0.000 0.206 284 L C 2.169 178.845 176.870 -0.323 0.000 1.074 284 L CA 1.413 55.938 54.840 -0.525 0.000 0.745 284 L CB -0.602 41.003 42.059 -0.756 0.000 0.898 284 L HN 0.211 nan 8.230 nan 0.000 0.433 285 L N -0.556 120.483 121.223 -0.306 0.000 2.081 285 L HA -0.266 4.058 4.340 -0.026 0.000 0.212 285 L C 2.513 179.292 176.870 -0.152 0.000 1.080 285 L CA 1.596 56.313 54.840 -0.205 0.000 0.754 285 L CB -0.609 41.300 42.059 -0.251 0.000 0.893 285 L HN 0.397 nan 8.230 nan 0.000 0.433 286 E N -0.115 119.905 120.200 -0.299 0.000 2.150 286 E HA -0.219 4.115 4.350 -0.026 0.000 0.193 286 E C 2.052 178.490 176.600 -0.270 0.000 0.985 286 E CA 0.982 57.057 56.400 -0.541 0.000 0.814 286 E CB 0.065 29.421 29.700 -0.572 0.000 0.752 286 E HN 0.443 nan 8.360 nan 0.000 0.466 287 K N -0.253 120.044 120.400 -0.172 0.000 2.305 287 K HA 0.078 4.383 4.320 -0.026 0.000 0.199 287 K C 1.936 178.514 176.600 -0.037 0.000 1.047 287 K CA 0.519 56.757 56.287 -0.081 0.000 0.976 287 K CB 0.228 32.694 32.500 -0.056 0.000 0.765 287 K HN 0.080 nan 8.250 nan 0.000 0.474 288 M N 0.110 119.670 119.600 -0.067 0.000 2.248 288 M HA 0.013 4.477 4.480 -0.026 0.000 0.265 288 M C 0.615 176.912 176.300 -0.004 0.000 1.079 288 M CA 1.055 56.338 55.300 -0.029 0.000 1.150 288 M CB 0.197 32.749 32.600 -0.080 0.000 1.366 288 M HN -0.011 nan 8.290 nan 0.000 0.433 289 L N 1.799 122.988 121.223 -0.057 0.000 2.719 289 L HA 0.247 4.571 4.340 -0.026 0.000 0.236 289 L C -0.857 176.137 176.870 0.207 0.000 1.285 289 L CA -0.616 54.158 54.840 -0.109 0.000 1.222 289 L CB -0.303 41.689 42.059 -0.113 0.000 1.493 289 L HN -0.060 nan 8.230 nan 0.000 0.415 290 V N 1.100 121.205 119.914 0.317 0.000 2.398 290 V HA 0.109 4.213 4.120 -0.026 0.000 0.286 290 V C 0.962 177.300 176.094 0.408 0.000 1.026 290 V CA -0.533 61.945 62.300 0.298 0.000 0.868 290 V CB 2.401 34.324 31.823 0.168 0.000 0.982 290 V HN 0.400 nan 8.190 nan 0.000 0.443 291 L N 2.891 124.314 121.223 0.334 0.000 2.017 291 L HA -0.002 4.322 4.340 -0.026 0.000 0.208 291 L C 1.214 178.190 176.870 0.177 0.000 1.073 291 L CA 1.764 56.749 54.840 0.241 0.000 0.745 291 L CB -0.263 41.920 42.059 0.208 0.000 0.894 291 L HN 0.788 nan 8.230 nan 0.000 0.432 292 D N -1.259 119.238 120.400 0.161 0.000 2.338 292 D HA 0.019 4.644 4.640 -0.026 0.000 0.255 292 D C 1.440 177.819 176.300 0.131 0.000 1.237 292 D CA 0.739 54.818 54.000 0.130 0.000 0.883 292 D CB 1.228 42.086 40.800 0.096 0.000 1.087 292 D HN 0.372 nan 8.370 nan 0.000 0.485 293 S N 2.943 118.717 115.700 0.124 0.000 2.399 293 S HA -0.209 4.245 4.470 -0.026 0.000 0.231 293 S C 1.300 175.961 174.600 0.101 0.000 1.022 293 S CA 0.808 59.079 58.200 0.119 0.000 0.983 293 S CB -0.036 63.227 63.200 0.105 0.000 0.803 293 S HN 0.458 nan 8.310 nan 0.000 0.480 294 D N 2.036 122.488 120.400 0.086 0.000 2.190 294 D HA -0.064 4.561 4.640 -0.026 0.000 0.200 294 D C 1.628 177.969 176.300 0.068 0.000 0.992 294 D CA 1.206 55.247 54.000 0.068 0.000 0.854 294 D CB -0.170 40.664 40.800 0.057 0.000 0.936 294 D HN 0.604 nan 8.370 nan 0.000 0.462 295 K N -0.041 120.405 120.400 0.077 0.000 2.358 295 K HA 0.154 4.458 4.320 -0.026 0.000 0.197 295 K C 0.489 177.137 176.600 0.080 0.000 1.025 295 K CA -0.234 56.095 56.287 0.071 0.000 1.104 295 K CB 0.838 33.377 32.500 0.065 0.000 0.855 295 K HN -0.010 nan 8.250 nan 0.000 0.531 296 R N 1.394 121.954 120.500 0.100 0.000 2.590 296 R HA 0.150 4.474 4.340 -0.026 0.000 0.274 296 R C 0.368 176.719 176.300 0.086 0.000 1.061 296 R CA -0.237 55.928 56.100 0.109 0.000 1.081 296 R CB 0.571 30.962 30.300 0.152 0.000 0.984 296 R HN 0.109 nan 8.270 nan 0.000 0.448 297 I N 2.029 122.642 120.570 0.072 0.000 2.815 297 I HA -0.112 4.042 4.170 -0.026 0.000 0.291 297 I C 0.780 176.948 176.117 0.084 0.000 1.209 297 I CA 0.692 62.034 61.300 0.069 0.000 1.431 297 I CB 0.697 38.728 38.000 0.052 0.000 1.351 297 I HN 0.733 nan 8.210 nan 0.000 0.585 298 T N 3.653 118.259 114.554 0.086 0.000 2.862 298 T HA 0.500 4.835 4.350 -0.026 0.000 0.276 298 T C 1.018 175.774 174.700 0.094 0.000 0.974 298 T CA -0.218 61.944 62.100 0.103 0.000 0.966 298 T CB 1.581 70.506 68.868 0.094 0.000 1.072 298 T HN 0.691 nan 8.240 nan 0.000 0.538 299 A N 0.793 123.677 122.820 0.107 0.000 1.877 299 A HA 0.179 4.484 4.320 -0.026 0.000 0.216 299 A C 2.642 180.234 177.584 0.013 0.000 1.186 299 A CA 1.915 53.969 52.037 0.028 0.000 0.620 299 A CB -1.616 17.363 19.000 -0.036 0.000 0.822 299 A HN 1.239 nan 8.150 nan 0.000 0.443 300 A N -0.637 122.209 122.820 0.042 0.000 1.883 300 A HA -0.251 4.053 4.320 -0.026 0.000 0.217 300 A C 2.139 179.756 177.584 0.056 0.000 1.186 300 A CA 1.855 53.920 52.037 0.047 0.000 0.624 300 A CB -0.680 18.358 19.000 0.062 0.000 0.822 300 A HN 0.652 nan 8.150 nan 0.000 0.444 301 Q N -0.733 119.108 119.800 0.069 0.000 2.084 301 Q HA -0.045 4.280 4.340 -0.026 0.000 0.202 301 Q C 2.376 178.441 176.000 0.108 0.000 0.978 301 Q CA 1.376 57.229 55.803 0.083 0.000 0.844 301 Q CB -0.397 28.392 28.738 0.085 0.000 0.898 301 Q HN 0.683 nan 8.270 nan 0.000 0.426 302 A N 0.738 123.625 122.820 0.111 0.000 1.972 302 A HA -0.137 4.167 4.320 -0.026 0.000 0.219 302 A C 2.013 179.749 177.584 0.253 0.000 1.169 302 A CA 0.988 53.134 52.037 0.182 0.000 0.635 302 A CB -0.577 18.510 19.000 0.145 0.000 0.810 302 A HN 0.300 nan 8.150 nan 0.000 0.446 303 L N -1.038 120.224 121.223 0.065 0.000 2.201 303 L HA -0.143 4.181 4.340 -0.026 0.000 0.212 303 L C 2.720 179.430 176.870 -0.266 0.000 1.105 303 L CA 0.886 55.703 54.840 -0.039 0.000 0.775 303 L CB -0.284 41.740 42.059 -0.059 0.000 0.913 303 L HN 0.429 nan 8.230 nan 0.000 0.440 304 A N -2.283 120.414 122.820 -0.205 0.000 2.251 304 A HA -0.059 4.245 4.320 -0.026 0.000 0.209 304 A C 0.965 178.562 177.584 0.022 0.000 1.187 304 A CA -0.071 51.806 52.037 -0.266 0.000 0.823 304 A CB -0.593 18.395 19.000 -0.021 0.000 0.846 304 A HN 0.312 nan 8.150 nan 0.000 0.486 305 H N 0.010 119.132 119.070 0.087 0.000 2.732 305 H HA 0.309 4.850 4.556 -0.026 0.000 0.351 305 H C 1.456 176.854 175.328 0.116 0.000 1.090 305 H CA 0.408 56.527 56.048 0.118 0.000 1.431 305 H CB 1.222 31.074 29.762 0.150 0.000 1.447 305 H HN 0.170 nan 8.280 nan 0.000 0.582 306 A N 5.117 127.784 122.820 -0.255 0.000 2.032 306 A HA -0.277 4.028 4.320 -0.026 0.000 0.221 306 A C 1.954 179.578 177.584 0.066 0.000 1.165 306 A CA 1.463 53.449 52.037 -0.085 0.000 0.645 306 A CB -0.926 17.969 19.000 -0.174 0.000 0.807 306 A HN 0.859 nan 8.150 nan 0.000 0.453 307 Y N -0.527 119.796 120.300 0.037 0.000 2.256 307 Y HA -0.168 4.367 4.550 -0.025 0.000 0.288 307 Y C 0.832 176.565 175.900 -0.279 0.000 1.155 307 Y CA 1.313 59.291 58.100 -0.203 0.000 1.203 307 Y CB -0.298 37.877 38.460 -0.475 0.000 0.980 307 Y HN 0.307 nan 8.280 nan 0.000 0.530 308 F N -0.887 119.164 119.950 0.169 0.000 2.730 308 F HA 0.409 4.920 4.527 -0.027 0.000 0.295 308 F C 1.808 177.656 175.800 0.080 0.000 1.143 308 F CA 0.043 58.105 58.000 0.103 0.000 1.367 308 F CB -0.879 38.257 39.000 0.227 0.000 0.970 308 F HN 0.060 nan 8.300 nan 0.000 0.514 309 A N -0.202 122.706 122.820 0.148 0.000 1.933 309 A HA -0.181 4.124 4.320 -0.026 0.000 0.218 309 A C 2.325 179.906 177.584 -0.005 0.000 1.175 309 A CA 1.373 53.467 52.037 0.096 0.000 0.628 309 A CB -0.305 18.717 19.000 0.037 0.000 0.814 309 A HN 0.277 nan 8.150 nan 0.000 0.444 310 Q N -1.638 118.095 119.800 -0.113 0.000 2.170 310 Q HA -0.174 4.151 4.340 -0.026 0.000 0.203 310 Q C 1.388 177.070 176.000 -0.531 0.000 0.976 310 Q CA 1.648 57.239 55.803 -0.353 0.000 0.858 310 Q CB -0.225 28.195 28.738 -0.530 0.000 0.907 310 Q HN 0.914 nan 8.270 nan 0.000 0.433 311 Y N -1.977 118.218 120.300 -0.175 0.000 2.535 311 Y HA 0.077 4.612 4.550 -0.026 0.000 0.266 311 Y C 0.879 176.499 175.900 -0.466 0.000 1.088 311 Y CA -0.467 57.379 58.100 -0.424 0.000 1.285 311 Y CB -0.111 37.890 38.460 -0.765 0.000 1.166 311 Y HN 0.107 nan 8.280 nan 0.000 0.525 312 H N 1.900 120.864 119.070 -0.176 0.000 3.034 312 H HA 0.183 4.724 4.556 -0.025 0.000 0.324 312 H C -0.937 174.429 175.328 0.063 0.000 1.015 312 H CA 0.167 56.244 56.048 0.048 0.000 1.429 312 H CB 0.289 30.153 29.762 0.171 0.000 1.429 312 H HN 0.111 nan 8.280 nan 0.000 0.585 313 D N 6.295 126.607 120.400 -0.147 0.000 2.365 313 D HA 0.149 4.774 4.640 -0.026 0.000 0.235 313 D C -2.308 173.880 176.300 -0.185 0.000 1.368 313 D CA -1.708 52.149 54.000 -0.237 0.000 1.001 313 D CB 1.480 42.256 40.800 -0.039 0.000 1.364 313 D HN 0.334 nan 8.370 nan 0.000 0.577 314 P HA -0.000 nan 4.420 nan 0.000 0.230 314 P C 0.347 177.658 177.300 0.019 0.000 1.158 314 P CA 0.567 63.639 63.100 -0.047 0.000 0.769 314 P CB 0.611 32.295 31.700 -0.026 0.000 0.807 315 D N -0.568 119.828 120.400 -0.007 0.000 2.354 315 D HA -0.028 4.597 4.640 -0.026 0.000 0.209 315 D C 0.279 176.599 176.300 0.033 0.000 1.015 315 D CA 0.782 54.791 54.000 0.016 0.000 0.867 315 D CB 0.115 40.915 40.800 0.000 0.000 0.933 315 D HN 0.140 nan 8.370 nan 0.000 0.520 316 D N 0.787 121.216 120.400 0.048 0.000 3.010 316 D HA 0.122 4.746 4.640 -0.026 0.000 0.347 316 D C -0.788 175.578 176.300 0.110 0.000 1.340 316 D CA -0.122 53.916 54.000 0.063 0.000 0.858 316 D CB -0.072 40.761 40.800 0.056 0.000 1.111 316 D HN -0.109 nan 8.370 nan 0.000 0.482 317 E N 1.439 121.712 120.200 0.122 0.000 3.352 317 E HA 0.210 4.545 4.350 -0.026 0.000 0.254 317 E C -2.409 174.291 176.600 0.166 0.000 1.229 317 E CA -1.486 55.007 56.400 0.155 0.000 0.949 317 E CB 1.498 31.306 29.700 0.179 0.000 1.373 317 E HN 0.230 nan 8.360 nan 0.000 0.392 318 P HA 0.054 nan 4.420 nan 0.000 0.274 318 P C 0.007 177.493 177.300 0.310 0.000 1.237 318 P CA -0.337 62.897 63.100 0.224 0.000 0.793 318 P CB 0.948 32.776 31.700 0.214 0.000 0.977 319 V N -2.083 117.963 119.914 0.221 0.000 3.093 319 V HA 0.890 4.995 4.120 -0.026 0.000 0.320 319 V C 0.006 176.115 176.094 0.025 0.000 1.093 319 V CA -1.267 61.093 62.300 0.099 0.000 1.016 319 V CB 0.847 32.688 31.823 0.029 0.000 1.096 319 V HN 0.720 nan 8.190 nan 0.000 0.452 320 A N 0.607 123.193 122.820 -0.390 0.000 2.269 320 A HA 0.654 4.959 4.320 -0.026 0.000 0.319 320 A C -0.283 177.236 177.584 -0.107 0.000 1.110 320 A CA -0.569 51.167 52.037 -0.502 0.000 0.847 320 A CB 0.136 18.532 19.000 -1.007 0.000 1.161 320 A HN 0.989 nan 8.150 nan 0.000 0.497 321 D N 1.432 121.831 120.400 -0.001 0.000 2.357 321 D HA 0.378 5.003 4.640 -0.026 0.000 0.242 321 D C -2.147 174.281 176.300 0.213 0.000 1.153 321 D CA -0.229 53.821 54.000 0.083 0.000 0.918 321 D CB 0.405 41.245 40.800 0.066 0.000 1.181 321 D HN 0.361 nan 8.370 nan 0.000 0.435 322 P HA -0.036 nan 4.420 nan 0.000 0.269 322 P C -1.279 176.144 177.300 0.204 0.000 1.215 322 P CA -0.087 63.098 63.100 0.142 0.000 0.780 322 P CB 0.307 32.057 31.700 0.083 0.000 0.898 323 Y N 1.894 122.122 120.300 -0.120 0.000 2.402 323 Y HA 0.231 4.765 4.550 -0.027 0.000 0.332 323 Y C -0.095 175.744 175.900 -0.102 0.000 0.960 323 Y CA -1.092 56.806 58.100 -0.336 0.000 1.228 323 Y CB 0.451 38.538 38.460 -0.621 0.000 1.120 323 Y HN 0.249 nan 8.280 nan 0.000 0.491 324 D N 6.067 126.240 120.400 -0.377 0.000 2.367 324 D HA -0.008 4.616 4.640 -0.026 0.000 0.255 324 D C 0.197 176.218 176.300 -0.464 0.000 1.300 324 D CA 0.216 54.042 54.000 -0.289 0.000 0.959 324 D CB 0.690 41.439 40.800 -0.085 0.000 1.064 324 D HN 0.826 nan 8.370 nan 0.000 0.509 325 Q N 1.775 121.312 119.800 -0.440 0.000 2.201 325 Q HA 0.037 4.362 4.340 -0.026 0.000 0.217 325 Q C 0.959 176.772 176.000 -0.311 0.000 0.860 325 Q CA -0.272 55.278 55.803 -0.422 0.000 0.984 325 Q CB 0.026 28.542 28.738 -0.370 0.000 1.095 325 Q HN 0.325 nan 8.270 nan 0.000 0.477 326 S N 0.852 116.493 115.700 -0.098 0.000 2.440 326 S HA -0.206 4.249 4.470 -0.026 0.000 0.238 326 S C 1.654 176.271 174.600 0.029 0.000 1.010 326 S CA 0.984 59.162 58.200 -0.036 0.000 0.972 326 S CB -1.003 62.206 63.200 0.016 0.000 0.774 326 S HN 0.641 nan 8.310 nan 0.000 0.501 327 F N 2.076 122.090 119.950 0.106 0.000 2.269 327 F HA 0.147 4.659 4.527 -0.024 0.000 0.301 327 F C 2.053 178.033 175.800 0.300 0.000 1.082 327 F CA 0.894 59.047 58.000 0.256 0.000 1.360 327 F CB -0.588 38.689 39.000 0.461 0.000 1.041 327 F HN 0.041 nan 8.300 nan 0.000 0.512 328 E N 1.225 121.044 120.200 -0.636 0.000 2.118 328 E HA -0.179 4.156 4.350 -0.026 0.000 0.195 328 E C 2.235 178.801 176.600 -0.056 0.000 0.992 328 E CA 1.603 57.761 56.400 -0.404 0.000 0.804 328 E CB -0.572 28.843 29.700 -0.475 0.000 0.741 328 E HN 0.624 nan 8.360 nan 0.000 0.458 329 S N -0.006 115.674 115.700 -0.033 0.000 2.631 329 S HA 0.103 4.558 4.470 -0.026 0.000 0.217 329 S C 0.864 175.513 174.600 0.082 0.000 0.958 329 S CA -0.260 57.951 58.200 0.018 0.000 0.920 329 S CB 0.116 63.307 63.200 -0.013 0.000 0.776 329 S HN -0.021 nan 8.310 nan 0.000 0.517 330 R N 1.372 121.976 120.500 0.173 0.000 2.312 330 R HA 0.347 4.672 4.340 -0.026 0.000 0.311 330 R C -1.520 174.934 176.300 0.257 0.000 1.004 330 R CA -0.485 55.722 56.100 0.178 0.000 0.902 330 R CB 0.553 30.961 30.300 0.180 0.000 1.073 330 R HN 0.125 nan 8.270 nan 0.000 0.457 331 D N 4.406 124.887 120.400 0.135 0.000 2.280 331 D HA 0.329 4.954 4.640 -0.026 0.000 0.243 331 D C -0.467 175.838 176.300 0.010 0.000 1.129 331 D CA 0.034 54.123 54.000 0.149 0.000 0.848 331 D CB 0.973 41.825 40.800 0.086 0.000 1.107 331 D HN 0.311 nan 8.370 nan 0.000 0.471 332 L N 1.305 122.528 121.223 -0.000 0.000 2.341 332 L HA 0.502 4.827 4.340 -0.026 0.000 0.254 332 L C -0.141 176.662 176.870 -0.112 0.000 1.040 332 L CA -1.107 53.527 54.840 -0.343 0.000 0.837 332 L CB 1.548 42.916 42.059 -1.152 0.000 1.425 332 L HN 0.036 nan 8.230 nan 0.000 0.414 333 L N 1.119 122.244 121.223 -0.162 0.000 2.439 333 L HA 0.296 4.621 4.340 -0.026 0.000 0.261 333 L C 1.386 178.289 176.870 0.056 0.000 1.153 333 L CA -0.423 54.407 54.840 -0.017 0.000 0.808 333 L CB 1.035 43.065 42.059 -0.049 0.000 1.126 333 L HN 0.605 nan 8.230 nan 0.000 0.460 334 I N 0.628 121.289 120.570 0.152 0.000 2.091 334 I HA -0.355 3.800 4.170 -0.026 0.000 0.240 334 I C 1.518 177.696 176.117 0.102 0.000 1.046 334 I CA 1.682 63.103 61.300 0.202 0.000 1.306 334 I CB -0.218 37.853 38.000 0.118 0.000 1.018 334 I HN 0.758 nan 8.210 nan 0.000 0.404 335 D N 0.224 120.618 120.400 -0.009 0.000 2.348 335 D HA -0.102 4.522 4.640 -0.026 0.000 0.216 335 D C 2.040 178.275 176.300 -0.108 0.000 0.970 335 D CA 0.722 54.674 54.000 -0.081 0.000 0.889 335 D CB -0.078 40.672 40.800 -0.083 0.000 0.912 335 D HN 0.474 nan 8.370 nan 0.000 0.524 336 E N -0.838 119.274 120.200 -0.146 0.000 2.122 336 E HA -0.077 4.257 4.350 -0.026 0.000 0.190 336 E C 1.784 178.220 176.600 -0.272 0.000 0.977 336 E CA 0.322 56.572 56.400 -0.249 0.000 0.820 336 E CB -0.083 29.399 29.700 -0.364 0.000 0.770 336 E HN 0.402 nan 8.360 nan 0.000 0.462 337 W N 1.972 123.197 121.300 -0.126 0.000 2.358 337 W HA -0.126 4.519 4.660 -0.026 0.000 0.303 337 W C 2.478 178.928 176.519 -0.115 0.000 1.208 337 W CA 0.652 57.908 57.345 -0.148 0.000 1.274 337 W CB 0.048 29.504 29.460 -0.008 0.000 1.138 337 W HN -0.017 nan 8.180 nan 0.000 0.515 338 K N 0.203 120.615 120.400 0.020 0.000 2.097 338 K HA -0.215 4.089 4.320 -0.026 0.000 0.206 338 K C 2.305 178.892 176.600 -0.022 0.000 1.049 338 K CA 1.713 57.798 56.287 -0.338 0.000 0.933 338 K CB -0.429 31.659 32.500 -0.687 0.000 0.717 338 K HN 0.018 nan 8.250 nan 0.000 0.442 339 S N 0.564 116.249 115.700 -0.025 0.000 2.371 339 S HA -0.041 4.413 4.470 -0.026 0.000 0.224 339 S C 1.951 176.598 174.600 0.077 0.000 1.029 339 S CA 0.763 58.984 58.200 0.035 0.000 0.978 339 S CB -0.207 62.972 63.200 -0.035 0.000 0.833 339 S HN 0.346 nan 8.310 nan 0.000 0.466 340 L N 0.864 122.077 121.223 -0.016 0.000 2.079 340 L HA -0.110 4.214 4.340 -0.026 0.000 0.210 340 L C 2.776 179.768 176.870 0.203 0.000 1.081 340 L CA 1.605 56.423 54.840 -0.038 0.000 0.752 340 L CB -1.122 40.674 42.059 -0.438 0.000 0.896 340 L HN 0.353 nan 8.230 nan 0.000 0.433 341 T N -1.386 113.355 114.554 0.313 0.000 2.674 341 T HA -0.243 4.091 4.350 -0.026 0.000 0.265 341 T C 1.705 176.609 174.700 0.340 0.000 1.039 341 T CA 1.388 63.794 62.100 0.510 0.000 1.150 341 T CB -0.393 68.903 68.868 0.714 0.000 0.864 341 T HN 0.248 nan 8.240 nan 0.000 0.427 342 Y N 2.477 122.830 120.300 0.088 0.000 2.081 342 Y HA -0.250 4.284 4.550 -0.026 0.000 0.280 342 Y C 2.126 177.942 175.900 -0.140 0.000 1.163 342 Y CA 1.682 59.584 58.100 -0.331 0.000 1.135 342 Y CB -0.709 37.532 38.460 -0.365 0.000 0.970 342 Y HN 0.167 nan 8.280 nan 0.000 0.498 343 D N -0.043 120.354 120.400 -0.004 0.000 2.133 343 D HA -0.200 4.424 4.640 -0.026 0.000 0.192 343 D C 2.088 178.369 176.300 -0.031 0.000 1.001 343 D CA 1.838 55.813 54.000 -0.042 0.000 0.844 343 D CB -0.253 40.577 40.800 0.050 0.000 0.944 343 D HN 0.456 nan 8.370 nan 0.000 0.447 344 E N 0.208 120.451 120.200 0.071 0.000 2.106 344 E HA -0.085 4.249 4.350 -0.026 0.000 0.192 344 E C 2.485 179.123 176.600 0.063 0.000 0.984 344 E CA 0.236 56.698 56.400 0.104 0.000 0.806 344 E CB -0.341 29.458 29.700 0.165 0.000 0.750 344 E HN 0.180 nan 8.360 nan 0.000 0.458 345 V N 2.535 122.439 119.914 -0.018 0.000 2.255 345 V HA -0.258 3.846 4.120 -0.026 0.000 0.247 345 V C 2.558 178.602 176.094 -0.082 0.000 1.051 345 V CA 2.108 64.367 62.300 -0.068 0.000 1.018 345 V CB -0.711 31.001 31.823 -0.184 0.000 0.641 345 V HN 0.356 nan 8.190 nan 0.000 0.445 346 I N -0.199 120.213 120.570 -0.264 0.000 2.928 346 I HA -0.027 4.127 4.170 -0.026 0.000 0.266 346 I C 2.097 178.173 176.117 -0.068 0.000 1.234 346 I CA 1.506 62.668 61.300 -0.230 0.000 1.483 346 I CB -0.389 37.325 38.000 -0.477 0.000 1.097 346 I HN 0.365 nan 8.210 nan 0.000 0.455 347 S N 0.299 115.990 115.700 -0.015 0.000 2.575 347 S HA 0.124 4.579 4.470 -0.026 0.000 0.215 347 S C 0.538 175.178 174.600 0.067 0.000 0.966 347 S CA -0.642 57.571 58.200 0.022 0.000 0.911 347 S CB -0.791 62.423 63.200 0.023 0.000 0.780 347 S HN 0.444 nan 8.310 nan 0.000 0.514 348 F N 3.155 123.098 119.950 -0.013 0.000 2.543 348 F HA 0.446 4.958 4.527 -0.026 0.000 0.375 348 F C -0.388 175.422 175.800 0.017 0.000 1.075 348 F CA -0.526 57.482 58.000 0.013 0.000 1.225 348 F CB 0.713 39.729 39.000 0.027 0.000 1.099 348 F HN -0.050 nan 8.300 nan 0.000 0.561 349 V N 8.486 127.897 119.914 -0.837 0.000 2.398 349 V HA 0.361 4.465 4.120 -0.026 0.000 0.286 349 V C -1.925 173.512 176.094 -1.095 0.000 1.026 349 V CA -1.768 60.121 62.300 -0.684 0.000 0.868 349 V CB 1.119 32.737 31.823 -0.341 0.000 0.982 349 V HN 0.676 nan 8.190 nan 0.000 0.443 350 P HA 0.308 nan 4.420 nan 0.000 0.272 350 P C -2.517 174.692 177.300 -0.151 0.000 1.223 350 P CA -1.077 61.888 63.100 -0.224 0.000 0.784 350 P CB 0.055 31.806 31.700 0.084 0.000 0.923 351 P HA 0.346 nan 4.420 nan 0.000 0.275 351 P C -2.303 174.991 177.300 -0.009 0.000 1.266 351 P CA -1.112 61.974 63.100 -0.022 0.000 0.793 351 P CB -1.191 30.528 31.700 0.031 0.000 1.074 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.008 0.000 0.726