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 3ctq_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELA KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCAKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGXXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLAQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.387 176.300 0.146 0.000 0.893 5 R CA 0.000 56.182 56.100 0.136 0.000 0.921 5 R CB 0.000 30.384 30.300 0.141 0.000 0.687 6 P HA 0.083 nan 4.420 nan 0.000 0.271 6 P C -0.765 176.621 177.300 0.145 0.000 1.238 6 P CA -0.168 62.949 63.100 0.028 0.000 0.794 6 P CB 0.483 32.068 31.700 -0.191 0.000 0.959 7 T N -1.204 113.382 114.554 0.054 0.000 2.743 7 T HA 0.509 4.855 4.350 -0.006 0.000 0.293 7 T C -0.259 174.529 174.700 0.146 0.000 0.945 7 T CA -0.575 61.617 62.100 0.153 0.000 1.030 7 T CB -0.164 68.754 68.868 0.083 0.000 0.912 7 T HN 0.025 nan 8.240 nan 0.000 0.483 8 F N 2.512 122.479 119.950 0.029 0.000 2.408 8 F HA 0.633 5.157 4.527 -0.006 0.000 0.325 8 F C 0.067 175.951 175.800 0.140 0.000 1.082 8 F CA -1.227 56.787 58.000 0.023 0.000 1.032 8 F CB 1.141 40.116 39.000 -0.042 0.000 1.259 8 F HN 0.770 nan 8.300 nan 0.000 0.503 9 Y N -0.485 119.920 120.300 0.176 0.000 2.504 9 Y HA 0.734 5.280 4.550 -0.006 0.000 0.344 9 Y C -1.024 174.971 175.900 0.159 0.000 1.023 9 Y CA -1.785 56.393 58.100 0.130 0.000 1.020 9 Y CB 1.283 39.786 38.460 0.071 0.000 1.282 9 Y HN 0.669 nan 8.280 nan 0.000 0.454 10 R N 2.854 123.458 120.500 0.174 0.000 2.787 10 R HA 0.837 5.173 4.340 -0.006 0.000 0.271 10 R C -1.385 175.025 176.300 0.183 0.000 0.993 10 R CA -0.771 55.396 56.100 0.112 0.000 0.993 10 R CB 2.304 32.684 30.300 0.134 0.000 1.155 10 R HN 0.969 nan 8.270 nan 0.000 0.486 11 Q N -0.057 119.851 119.800 0.180 0.000 2.630 11 Q HA 0.288 4.624 4.340 -0.006 0.000 0.295 11 Q C -1.644 174.481 176.000 0.208 0.000 0.944 11 Q CA -1.155 54.760 55.803 0.187 0.000 0.766 11 Q CB 1.834 30.687 28.738 0.192 0.000 1.471 11 Q HN 0.726 nan 8.270 nan 0.000 0.416 12 E N 1.651 121.951 120.200 0.165 0.000 2.114 12 E HA 0.328 4.674 4.350 -0.006 0.000 0.266 12 E C -1.212 175.470 176.600 0.136 0.000 0.896 12 E CA -0.697 55.810 56.400 0.178 0.000 0.750 12 E CB 0.971 30.747 29.700 0.127 0.000 1.121 12 E HN 0.429 nan 8.360 nan 0.000 0.413 13 L N 4.077 125.403 121.223 0.173 0.000 2.287 13 L HA 0.458 4.794 4.340 -0.006 0.000 0.287 13 L C 1.109 178.044 176.870 0.109 0.000 1.022 13 L CA 0.413 55.279 54.840 0.043 0.000 0.814 13 L CB 0.010 41.945 42.059 -0.206 0.000 1.217 13 L HN 0.932 nan 8.230 nan 0.000 0.420 14 A N 4.622 127.477 122.820 0.058 0.000 4.856 14 A HA -0.269 4.047 4.320 -0.006 0.000 0.322 14 A C 1.244 178.870 177.584 0.071 0.000 1.914 14 A CA 1.490 53.562 52.037 0.057 0.000 0.719 14 A CB -0.932 18.110 19.000 0.069 0.000 1.353 14 A HN 0.590 nan 8.150 nan 0.000 0.388 15 K N -0.117 120.338 120.400 0.091 0.000 2.562 15 K HA 0.289 4.605 4.320 -0.006 0.000 0.201 15 K C 0.082 176.739 176.600 0.094 0.000 1.131 15 K CA 0.889 57.222 56.287 0.076 0.000 1.059 15 K CB 0.942 33.471 32.500 0.048 0.000 0.913 15 K HN 0.853 nan 8.250 nan 0.000 0.563 16 T N 0.422 115.069 114.554 0.155 0.000 2.888 16 T HA 0.533 4.880 4.350 -0.006 0.000 0.284 16 T C -0.575 174.274 174.700 0.248 0.000 1.017 16 T CA -0.684 61.507 62.100 0.151 0.000 1.022 16 T CB 1.133 70.076 68.868 0.124 0.000 1.013 16 T HN 0.152 nan 8.240 nan 0.000 0.465 17 I N 4.865 125.518 120.570 0.139 0.000 2.301 17 I HA 0.432 4.599 4.170 -0.006 0.000 0.292 17 I C -1.222 175.011 176.117 0.193 0.000 1.046 17 I CA -0.900 60.514 61.300 0.189 0.000 1.282 17 I CB 0.242 38.310 38.000 0.114 0.000 1.409 17 I HN 0.677 nan 8.210 nan 0.000 0.484 18 W N 6.963 128.336 121.300 0.123 0.000 2.361 18 W HA 0.418 5.074 4.660 -0.006 0.000 0.309 18 W C -0.049 176.511 176.519 0.069 0.000 1.122 18 W CA -0.449 57.005 57.345 0.182 0.000 1.208 18 W CB 0.868 30.411 29.460 0.138 0.000 1.246 18 W HN 0.405 nan 8.180 nan 0.000 0.490 19 E N 3.261 123.608 120.200 0.244 0.000 2.207 19 E HA 0.386 4.733 4.350 -0.006 0.000 0.250 19 E C -1.008 175.624 176.600 0.054 0.000 0.890 19 E CA -0.413 56.061 56.400 0.123 0.000 0.749 19 E CB 1.081 30.886 29.700 0.174 0.000 1.193 19 E HN 0.377 nan 8.360 nan 0.000 0.423 20 V N 1.005 120.810 119.914 -0.182 0.000 3.074 20 V HA 0.710 4.826 4.120 -0.006 0.000 0.314 20 V C -2.804 172.834 176.094 -0.760 0.000 1.117 20 V CA -2.939 59.080 62.300 -0.469 0.000 1.014 20 V CB 1.760 33.455 31.823 -0.213 0.000 1.057 20 V HN 0.374 nan 8.190 nan 0.000 0.438 21 P HA 0.171 nan 4.420 nan 0.000 0.266 21 P C 0.623 177.758 177.300 -0.275 0.000 1.195 21 P CA 0.264 62.769 63.100 -0.991 0.000 0.768 21 P CB 0.434 31.558 31.700 -0.961 0.000 0.838 22 E N 2.331 122.473 120.200 -0.096 0.000 2.171 22 E HA -0.295 4.051 4.350 -0.006 0.000 0.197 22 E C 1.918 178.486 176.600 -0.054 0.000 0.997 22 E CA 0.966 57.404 56.400 0.064 0.000 0.810 22 E CB -0.146 29.530 29.700 -0.039 0.000 0.738 22 E HN 0.416 nan 8.360 nan 0.000 0.467 23 R N 0.649 120.998 120.500 -0.251 0.000 2.140 23 R HA -0.193 4.143 4.340 -0.006 0.000 0.250 23 R C 0.150 176.214 176.300 -0.394 0.000 1.150 23 R CA 1.361 57.216 56.100 -0.408 0.000 0.966 23 R CB -0.299 29.585 30.300 -0.694 0.000 0.869 23 R HN 0.123 nan 8.270 nan 0.000 0.445 24 Y N 1.583 121.886 120.300 0.004 0.000 2.404 24 Y HA 0.225 4.771 4.550 -0.006 0.000 0.344 24 Y C 0.248 176.264 175.900 0.193 0.000 0.995 24 Y CA -0.776 57.369 58.100 0.075 0.000 1.201 24 Y CB 1.060 39.551 38.460 0.052 0.000 1.151 24 Y HN 0.095 nan 8.280 nan 0.000 0.517 25 Q N 1.919 121.909 119.800 0.316 0.000 2.359 25 Q HA 0.294 4.630 4.340 -0.006 0.000 0.275 25 Q C -0.301 175.841 176.000 0.237 0.000 1.082 25 Q CA -0.994 54.963 55.803 0.257 0.000 0.849 25 Q CB 1.600 30.441 28.738 0.171 0.000 1.377 25 Q HN 0.723 nan 8.270 nan 0.000 0.452 26 N N 0.422 119.213 118.700 0.151 0.000 2.667 26 N HA -0.199 4.538 4.740 -0.006 0.000 0.263 26 N C -0.943 174.617 175.510 0.083 0.000 1.038 26 N CA 0.358 53.463 53.050 0.093 0.000 0.749 26 N CB -1.290 37.229 38.487 0.053 0.000 0.892 26 N HN 0.346 nan 8.380 nan 0.000 0.546 27 L N 0.294 121.557 121.223 0.068 0.000 2.455 27 L HA 0.232 4.569 4.340 -0.006 0.000 0.272 27 L C 0.926 177.734 176.870 -0.104 0.000 1.174 27 L CA 0.741 55.552 54.840 -0.047 0.000 0.869 27 L CB 1.117 43.087 42.059 -0.148 0.000 1.130 27 L HN 0.324 nan 8.230 nan 0.000 0.474 28 S N 4.681 120.307 115.700 -0.124 0.000 2.672 28 S HA 0.636 5.103 4.470 -0.006 0.000 0.291 28 S C -2.697 171.822 174.600 -0.135 0.000 1.145 28 S CA -1.370 56.765 58.200 -0.108 0.000 1.013 28 S CB 1.447 64.622 63.200 -0.042 0.000 1.017 28 S HN 0.258 nan 8.310 nan 0.000 0.487 29 P HA 0.231 nan 4.420 nan 0.000 0.266 29 P C -0.858 176.402 177.300 -0.067 0.000 1.195 29 P CA -0.202 62.823 63.100 -0.124 0.000 0.768 29 P CB 0.613 32.252 31.700 -0.101 0.000 0.838 30 V N -1.636 118.251 119.914 -0.045 0.000 3.188 30 V HA 0.855 4.971 4.120 -0.006 0.000 0.305 30 V C 0.837 176.803 176.094 -0.214 0.000 1.232 30 V CA -0.289 61.992 62.300 -0.031 0.000 1.043 30 V CB 1.087 32.978 31.823 0.114 0.000 1.068 30 V HN 0.737 nan 8.190 nan 0.000 0.439 31 G N 0.581 109.119 108.800 -0.437 0.000 2.184 31 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.264 31 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.264 31 G C 0.718 175.237 174.900 -0.636 0.000 0.975 31 G CA 0.760 45.155 45.100 -1.174 0.000 0.642 31 G HN 2.174 nan 8.290 nan 0.000 0.536 32 S N -1.822 113.677 115.700 -0.335 0.000 3.477 32 S HA -0.008 4.459 4.470 -0.006 0.000 0.357 32 S C 2.734 177.211 174.600 -0.205 0.000 1.083 32 S CA 2.162 60.238 58.200 -0.208 0.000 1.042 32 S CB -1.394 61.711 63.200 -0.159 0.000 0.911 32 S HN 2.747 nan 8.310 nan 0.000 0.490 33 G N -0.731 107.922 108.800 -0.245 0.000 2.175 33 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.244 33 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.244 33 G C 0.837 175.606 174.900 -0.219 0.000 0.982 33 G CA 0.823 45.816 45.100 -0.179 0.000 0.641 33 G HN 1.601 nan 8.290 nan 0.000 0.527 34 A N -0.426 122.168 122.820 -0.376 0.000 2.066 34 A HA 0.347 4.663 4.320 -0.006 0.000 0.218 34 A C 1.798 179.198 177.584 -0.308 0.000 1.157 34 A CA 1.876 53.724 52.037 -0.314 0.000 0.670 34 A CB -0.389 18.396 19.000 -0.359 0.000 0.804 34 A HN 0.832 nan 8.150 nan 0.000 0.453 35 Y N -1.358 118.664 120.300 -0.463 0.000 2.497 35 Y HA 0.391 4.937 4.550 -0.006 0.000 0.265 35 Y C 1.638 177.383 175.900 -0.259 0.000 1.111 35 Y CA -0.253 57.408 58.100 -0.731 0.000 1.288 35 Y CB 0.260 38.270 38.460 -0.749 0.000 1.082 35 Y HN 0.508 nan 8.280 nan 0.000 0.536 36 G N 0.402 109.169 108.800 -0.054 0.000 2.416 36 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.203 36 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.203 36 G C -0.641 174.263 174.900 0.007 0.000 1.227 36 G CA -0.333 44.754 45.100 -0.022 0.000 1.041 36 G HN 0.021 nan 8.290 nan 0.000 0.546 37 S N 0.340 116.053 115.700 0.021 0.000 3.900 37 S HA 0.508 4.974 4.470 -0.006 0.000 0.248 37 S C 0.090 174.861 174.600 0.284 0.000 1.310 37 S CA 0.111 58.386 58.200 0.125 0.000 0.915 37 S CB -0.917 62.279 63.200 -0.007 0.000 1.588 37 S HN 1.169 nan 8.310 nan 0.000 0.472 38 V N 3.585 123.647 119.914 0.248 0.000 2.628 38 V HA 0.558 4.674 4.120 -0.006 0.000 0.306 38 V C -0.049 176.116 176.094 0.117 0.000 1.045 38 V CA -0.840 61.610 62.300 0.250 0.000 0.905 38 V CB 1.700 33.633 31.823 0.184 0.000 0.997 38 V HN 0.689 nan 8.190 nan 0.000 0.436 39 C N 2.935 122.242 119.300 0.011 0.000 2.712 39 C HA 0.865 5.322 4.460 -0.006 0.000 0.308 39 C C 0.546 175.492 174.990 -0.073 0.000 1.201 39 C CA -0.770 58.126 59.018 -0.204 0.000 1.554 39 C CB 1.416 28.746 27.740 -0.683 0.000 2.117 39 C HN 1.033 nan 8.230 nan 0.000 0.480 40 A N 1.946 124.738 122.820 -0.047 0.000 2.304 40 A HA 0.927 5.244 4.320 -0.006 0.000 0.301 40 A C -0.107 177.491 177.584 0.024 0.000 1.132 40 A CA 0.137 52.183 52.037 0.015 0.000 0.819 40 A CB 0.629 19.652 19.000 0.039 0.000 1.094 40 A HN 1.611 nan 8.150 nan 0.000 0.492 41 A N 0.536 123.407 122.820 0.086 0.000 2.588 41 A HA 0.699 5.015 4.320 -0.006 0.000 0.290 41 A C -1.528 176.211 177.584 0.258 0.000 1.136 41 A CA -0.460 51.671 52.037 0.157 0.000 0.681 41 A CB 0.729 19.821 19.000 0.152 0.000 1.282 41 A HN 1.451 nan 8.150 nan 0.000 0.421 42 F N 1.435 121.470 119.950 0.141 0.000 2.388 42 F HA 0.474 4.998 4.527 -0.006 0.000 0.358 42 F C -0.232 175.671 175.800 0.172 0.000 1.122 42 F CA -0.667 57.415 58.000 0.136 0.000 1.056 42 F CB 1.135 40.184 39.000 0.082 0.000 1.155 42 F HN 0.527 nan 8.300 nan 0.000 0.461 43 D N 4.573 124.786 120.400 -0.312 0.000 2.374 43 D HA 0.080 4.716 4.640 -0.006 0.000 0.240 43 D C 1.000 176.963 176.300 -0.562 0.000 1.229 43 D CA 0.270 54.132 54.000 -0.231 0.000 0.895 43 D CB 1.342 42.118 40.800 -0.039 0.000 1.046 43 D HN 0.663 nan 8.370 nan 0.000 0.498 44 T N 3.118 117.486 114.554 -0.309 0.000 2.929 44 T HA -0.152 4.194 4.350 -0.006 0.000 0.271 44 T C 1.687 176.284 174.700 -0.172 0.000 1.085 44 T CA 0.886 62.900 62.100 -0.143 0.000 1.125 44 T CB 0.129 69.000 68.868 0.005 0.000 0.874 44 T HN 0.416 nan 8.240 nan 0.000 0.494 45 K N 0.944 121.212 120.400 -0.220 0.000 2.217 45 K HA -0.068 4.248 4.320 -0.006 0.000 0.202 45 K C 1.996 178.500 176.600 -0.160 0.000 1.051 45 K CA 1.474 57.661 56.287 -0.165 0.000 0.952 45 K CB 0.138 32.540 32.500 -0.163 0.000 0.736 45 K HN 0.471 nan 8.250 nan 0.000 0.453 46 T N -5.306 109.112 114.554 -0.226 0.000 3.016 46 T HA 0.238 4.585 4.350 -0.006 0.000 0.271 46 T C 1.140 175.586 174.700 -0.423 0.000 0.968 46 T CA 0.395 62.331 62.100 -0.274 0.000 0.891 46 T CB 0.837 69.583 68.868 -0.203 0.000 1.149 46 T HN 0.252 nan 8.240 nan 0.000 0.524 47 G N 1.254 109.763 108.800 -0.484 0.000 2.189 47 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.267 47 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.267 47 G C -0.103 174.549 174.900 -0.414 0.000 0.975 47 G CA 0.485 45.293 45.100 -0.487 0.000 0.644 47 G HN 0.809 nan 8.290 nan 0.000 0.537 48 H N 0.032 118.903 119.070 -0.332 0.000 2.473 48 H HA 0.531 5.084 4.556 -0.006 0.000 0.327 48 H C 0.807 176.075 175.328 -0.101 0.000 1.105 48 H CA -0.997 54.994 56.048 -0.094 0.000 1.280 48 H CB 0.736 30.537 29.762 0.064 0.000 1.450 48 H HN 0.198 nan 8.280 nan 0.000 0.492 49 R N 1.748 122.367 120.500 0.198 0.000 2.543 49 R HA 0.235 4.571 4.340 -0.006 0.000 0.277 49 R C -0.388 176.011 176.300 0.164 0.000 1.074 49 R CA -0.346 55.866 56.100 0.186 0.000 1.076 49 R CB 0.701 31.122 30.300 0.201 0.000 0.993 49 R HN 0.395 nan 8.270 nan 0.000 0.459 50 V N -1.253 118.739 119.914 0.129 0.000 3.141 50 V HA 0.901 5.017 4.120 -0.006 0.000 0.312 50 V C -0.785 175.336 176.094 0.045 0.000 1.157 50 V CA -1.237 61.113 62.300 0.083 0.000 1.041 50 V CB 2.047 33.897 31.823 0.045 0.000 1.071 50 V HN 0.791 nan 8.190 nan 0.000 0.441 51 A N 1.223 124.050 122.820 0.011 0.000 2.288 51 A HA 0.837 5.153 4.320 -0.006 0.000 0.320 51 A C -0.673 176.907 177.584 -0.007 0.000 1.217 51 A CA -0.629 51.411 52.037 0.005 0.000 0.840 51 A CB 1.265 20.257 19.000 -0.012 0.000 1.179 51 A HN 1.343 nan 8.150 nan 0.000 0.504 52 V N 3.241 123.180 119.914 0.041 0.000 2.378 52 V HA 0.402 4.518 4.120 -0.006 0.000 0.288 52 V C 0.096 176.356 176.094 0.278 0.000 1.016 52 V CA -0.562 61.807 62.300 0.115 0.000 0.840 52 V CB 1.390 33.323 31.823 0.183 0.000 0.994 52 V HN 0.893 nan 8.190 nan 0.000 0.431 53 K N 4.597 125.081 120.400 0.141 0.000 2.274 53 K HA 0.474 4.790 4.320 -0.006 0.000 0.262 53 K C -0.479 176.035 176.600 -0.143 0.000 0.961 53 K CA -0.717 55.618 56.287 0.080 0.000 0.833 53 K CB 1.236 33.730 32.500 -0.010 0.000 1.102 53 K HN 0.628 nan 8.250 nan 0.000 0.436 54 K N 6.732 126.920 120.400 -0.353 0.000 2.281 54 K HA 0.220 4.536 4.320 -0.006 0.000 0.272 54 K C -0.428 175.811 176.600 -0.602 0.000 1.048 54 K CA -0.544 55.205 56.287 -0.897 0.000 0.898 54 K CB 0.554 32.154 32.500 -1.500 0.000 1.128 54 K HN 0.635 nan 8.250 nan 0.000 0.460 55 L N 3.411 124.301 121.223 -0.554 0.000 2.540 55 L HA -0.072 4.264 4.340 -0.006 0.000 0.276 55 L C 1.688 178.291 176.870 -0.446 0.000 1.212 55 L CA -0.012 54.569 54.840 -0.432 0.000 0.893 55 L CB 0.901 42.706 42.059 -0.424 0.000 1.138 55 L HN 0.864 nan 8.230 nan 0.000 0.491 56 S N 2.799 118.279 115.700 -0.367 0.000 2.516 56 S HA -0.101 4.365 4.470 -0.006 0.000 0.227 56 S C 1.069 175.484 174.600 -0.309 0.000 1.221 56 S CA 1.052 59.063 58.200 -0.316 0.000 1.780 56 S CB 0.120 63.150 63.200 -0.283 0.000 0.988 56 S HN 0.565 nan 8.310 nan 0.000 0.380 57 R N 1.708 122.042 120.500 -0.277 0.000 3.301 57 R HA 0.280 4.616 4.340 -0.006 0.000 0.286 57 R C -1.935 174.256 176.300 -0.182 0.000 1.386 57 R CA -2.127 53.889 56.100 -0.140 0.000 1.607 57 R CB 0.572 30.919 30.300 0.078 0.000 1.305 57 R HN 0.486 nan 8.270 nan 0.000 0.637 58 P HA -0.208 nan 4.420 nan 0.000 0.222 58 P C 0.317 177.169 177.300 -0.746 0.000 1.159 58 P CA 1.800 64.413 63.100 -0.812 0.000 0.920 58 P CB 0.047 30.967 31.700 -1.301 0.000 0.793 59 F N -1.293 118.638 119.950 -0.032 0.000 2.855 59 F HA 0.359 4.882 4.527 -0.006 0.000 0.317 59 F C 2.316 178.123 175.800 0.011 0.000 1.169 59 F CA -0.606 57.397 58.000 0.004 0.000 1.299 59 F CB -0.723 38.255 39.000 -0.036 0.000 0.962 59 F HN -0.076 nan 8.300 nan 0.000 0.506 60 Q N 1.135 121.008 119.800 0.122 0.000 2.230 60 Q HA -0.011 4.325 4.340 -0.006 0.000 0.202 60 Q C 0.500 176.477 176.000 -0.039 0.000 0.963 60 Q CA 1.054 56.876 55.803 0.032 0.000 0.866 60 Q CB 0.416 29.156 28.738 0.004 0.000 0.931 60 Q HN 0.444 nan 8.270 nan 0.000 0.452 61 S N -2.456 113.212 115.700 -0.054 0.000 2.671 61 S HA 0.335 4.801 4.470 -0.006 0.000 0.277 61 S C 0.596 175.222 174.600 0.043 0.000 1.165 61 S CA -0.879 57.284 58.200 -0.062 0.000 0.822 61 S CB 0.181 63.250 63.200 -0.218 0.000 1.150 61 S HN 0.195 nan 8.310 nan 0.000 0.479 62 I N 0.796 121.405 120.570 0.065 0.000 2.315 62 I HA -0.124 4.042 4.170 -0.006 0.000 0.248 62 I C 1.655 177.785 176.117 0.023 0.000 1.117 62 I CA 0.945 62.327 61.300 0.136 0.000 1.404 62 I CB -0.285 37.823 38.000 0.180 0.000 1.071 62 I HN 0.589 nan 8.210 nan 0.000 0.419 63 I N 0.371 120.943 120.570 0.003 0.000 2.179 63 I HA -0.313 3.853 4.170 -0.006 0.000 0.242 63 I C 2.469 178.607 176.117 0.034 0.000 1.088 63 I CA 1.863 63.160 61.300 -0.006 0.000 1.357 63 I CB -1.767 36.239 38.000 0.009 0.000 1.051 63 I HN 0.345 nan 8.210 nan 0.000 0.409 64 H N 0.394 119.414 119.070 -0.082 0.000 2.321 64 H HA -0.097 4.455 4.556 -0.006 0.000 0.300 64 H C 2.251 177.489 175.328 -0.150 0.000 1.087 64 H CA 1.061 57.036 56.048 -0.120 0.000 1.319 64 H CB 0.253 29.943 29.762 -0.120 0.000 1.379 64 H HN 0.339 nan 8.280 nan 0.000 0.501 65 A N 1.294 124.154 122.820 0.066 0.000 1.908 65 A HA -0.233 4.084 4.320 -0.006 0.000 0.218 65 A C 2.208 179.691 177.584 -0.169 0.000 1.181 65 A CA 1.866 53.972 52.037 0.114 0.000 0.627 65 A CB -0.427 18.775 19.000 0.337 0.000 0.818 65 A HN 0.310 nan 8.150 nan 0.000 0.445 66 K N -0.760 119.310 120.400 -0.549 0.000 2.103 66 K HA -0.097 4.219 4.320 -0.006 0.000 0.204 66 K C 2.341 178.758 176.600 -0.305 0.000 1.052 66 K CA 1.178 56.945 56.287 -0.867 0.000 0.945 66 K CB -0.154 31.762 32.500 -0.973 0.000 0.722 66 K HN 0.445 nan 8.250 nan 0.000 0.443 67 R N -0.007 120.387 120.500 -0.177 0.000 2.092 67 R HA -0.088 4.248 4.340 -0.006 0.000 0.231 67 R C 1.712 177.949 176.300 -0.106 0.000 1.119 67 R CA 1.776 57.816 56.100 -0.099 0.000 0.970 67 R CB -0.182 30.063 30.300 -0.092 0.000 0.864 67 R HN 0.157 nan 8.270 nan 0.000 0.440 68 T N 0.001 114.477 114.554 -0.130 0.000 2.674 68 T HA -0.211 4.135 4.350 -0.006 0.000 0.265 68 T C 1.387 176.072 174.700 -0.026 0.000 1.039 68 T CA 1.658 63.679 62.100 -0.132 0.000 1.150 68 T CB -0.491 68.243 68.868 -0.224 0.000 0.864 68 T HN 0.403 nan 8.240 nan 0.000 0.427 69 Y N 1.910 122.150 120.300 -0.100 0.000 2.181 69 Y HA -0.149 4.397 4.550 -0.006 0.000 0.288 69 Y C 2.762 178.525 175.900 -0.228 0.000 1.146 69 Y CA 1.617 59.653 58.100 -0.107 0.000 1.164 69 Y CB -0.100 38.303 38.460 -0.094 0.000 0.982 69 Y HN -0.017 nan 8.280 nan 0.000 0.515 70 R N 0.548 120.940 120.500 -0.179 0.000 2.080 70 R HA -0.254 4.082 4.340 -0.006 0.000 0.236 70 R C 2.351 178.606 176.300 -0.075 0.000 1.137 70 R CA 2.176 58.222 56.100 -0.089 0.000 0.943 70 R CB -0.478 29.922 30.300 0.166 0.000 0.846 70 R HN 0.530 nan 8.270 nan 0.000 0.431 71 E N 0.272 120.427 120.200 -0.076 0.000 2.110 71 E HA -0.190 4.157 4.350 -0.006 0.000 0.193 71 E C 2.112 178.657 176.600 -0.091 0.000 0.988 71 E CA 0.920 57.278 56.400 -0.070 0.000 0.804 71 E CB -0.054 29.597 29.700 -0.082 0.000 0.745 71 E HN 0.400 nan 8.360 nan 0.000 0.458 72 L N 0.482 121.626 121.223 -0.132 0.000 2.017 72 L HA -0.179 4.158 4.340 -0.006 0.000 0.208 72 L C 2.600 179.395 176.870 -0.126 0.000 1.073 72 L CA 1.154 55.920 54.840 -0.123 0.000 0.745 72 L CB -0.237 41.763 42.059 -0.099 0.000 0.894 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 R N -0.347 120.004 120.500 -0.249 0.000 2.073 73 R HA -0.179 4.157 4.340 -0.006 0.000 0.234 73 R C 2.045 178.397 176.300 0.087 0.000 1.134 73 R CA 1.164 57.175 56.100 -0.148 0.000 0.952 73 R CB -1.161 28.904 30.300 -0.390 0.000 0.850 73 R HN 0.284 nan 8.270 nan 0.000 0.433 74 L N 1.079 122.343 121.223 0.068 0.000 2.017 74 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 74 L C 2.136 179.006 176.870 0.000 0.000 1.073 74 L CA 1.623 56.465 54.840 0.004 0.000 0.745 74 L CB -0.732 41.336 42.059 0.015 0.000 0.894 74 L HN 0.088 nan 8.230 nan 0.000 0.432 75 L N -0.405 120.820 121.223 0.003 0.000 2.083 75 L HA -0.226 4.110 4.340 -0.006 0.000 0.209 75 L C 2.509 179.418 176.870 0.065 0.000 1.083 75 L CA 1.664 56.512 54.840 0.014 0.000 0.752 75 L CB -1.033 41.012 42.059 -0.024 0.000 0.899 75 L HN 0.415 nan 8.230 nan 0.000 0.433 76 K N -1.383 119.074 120.400 0.094 0.000 2.211 76 K HA -0.206 4.111 4.320 -0.006 0.000 0.203 76 K C 1.932 178.642 176.600 0.183 0.000 1.050 76 K CA 0.993 57.386 56.287 0.175 0.000 0.945 76 K CB -0.057 32.559 32.500 0.193 0.000 0.732 76 K HN 0.304 nan 8.250 nan 0.000 0.451 77 H N -0.197 118.901 119.070 0.045 0.000 2.465 77 H HA 0.153 4.706 4.556 -0.006 0.000 0.289 77 H C 0.200 175.563 175.328 0.058 0.000 1.022 77 H CA 0.305 56.365 56.048 0.019 0.000 1.340 77 H CB 0.373 30.031 29.762 -0.173 0.000 1.437 77 H HN -0.108 nan 8.280 nan 0.000 0.539 78 M N 2.144 121.807 119.600 0.105 0.000 2.612 78 M HA 0.040 4.516 4.480 -0.006 0.000 0.336 78 M C -0.540 175.795 176.300 0.058 0.000 1.699 78 M CA 0.640 56.033 55.300 0.155 0.000 1.284 78 M CB -0.136 32.528 32.600 0.107 0.000 1.957 78 M HN 0.079 nan 8.290 nan 0.000 0.456 79 K N 3.281 123.699 120.400 0.030 0.000 2.679 79 K HA 0.352 4.668 4.320 -0.006 0.000 0.188 79 K C -1.106 175.301 176.600 -0.321 0.000 1.055 79 K CA -0.291 55.943 56.287 -0.089 0.000 1.006 79 K CB 0.983 33.462 32.500 -0.036 0.000 1.317 79 K HN 0.662 nan 8.250 nan 0.000 0.584 80 H N -0.609 118.152 119.070 -0.516 0.000 3.038 80 H HA 0.144 4.696 4.556 -0.006 0.000 0.362 80 H C 0.537 175.662 175.328 -0.339 0.000 1.167 80 H CA -0.336 55.329 56.048 -0.639 0.000 1.197 80 H CB 1.420 30.395 29.762 -1.313 0.000 1.840 80 H HN 0.292 nan 8.280 nan 0.000 0.540 81 E N 2.115 121.978 120.200 -0.562 0.000 2.130 81 E HA -0.218 4.129 4.350 -0.006 0.000 0.196 81 E C 0.285 176.823 176.600 -0.103 0.000 0.998 81 E CA 1.594 57.822 56.400 -0.285 0.000 0.806 81 E CB -0.012 29.497 29.700 -0.319 0.000 0.738 81 E HN 0.581 nan 8.360 nan 0.000 0.459 82 N N -0.018 118.746 118.700 0.107 0.000 2.251 82 N HA 0.082 4.819 4.740 -0.006 0.000 0.217 82 N C -1.153 174.347 175.510 -0.017 0.000 1.124 82 N CA -0.218 52.851 53.050 0.032 0.000 0.843 82 N CB 1.109 39.592 38.487 -0.007 0.000 1.024 82 N HN -0.144 nan 8.380 nan 0.000 0.501 83 V N 1.047 120.959 119.914 -0.004 0.000 2.709 83 V HA 0.295 4.411 4.120 -0.006 0.000 0.308 83 V C -0.123 175.956 176.094 -0.025 0.000 1.062 83 V CA -1.193 61.085 62.300 -0.037 0.000 0.901 83 V CB 2.163 33.960 31.823 -0.042 0.000 1.003 83 V HN -0.001 nan 8.190 nan 0.000 0.425 84 I N 3.485 124.045 120.570 -0.017 0.000 2.775 84 I HA 0.453 4.619 4.170 -0.006 0.000 0.290 84 I C 0.804 176.926 176.117 0.008 0.000 1.203 84 I CA 1.052 62.351 61.300 -0.001 0.000 1.433 84 I CB 0.446 38.444 38.000 -0.003 0.000 1.354 84 I HN 0.783 nan 8.210 nan 0.000 0.579 85 G N 6.661 115.474 108.800 0.021 0.000 2.454 85 G HA2 0.542 4.498 3.960 -0.006 0.000 0.329 85 G HA3 0.542 4.498 3.960 -0.006 0.000 0.329 85 G C -1.513 173.400 174.900 0.023 0.000 1.177 85 G CA -0.840 44.277 45.100 0.028 0.000 0.951 85 G HN 0.646 nan 8.290 nan 0.000 0.485 86 L N 1.357 122.608 121.223 0.047 0.000 2.260 86 L HA 0.404 4.740 4.340 -0.006 0.000 0.289 86 L C 0.701 177.628 176.870 0.096 0.000 1.057 86 L CA -0.521 54.333 54.840 0.023 0.000 0.811 86 L CB 1.231 43.294 42.059 0.006 0.000 1.184 86 L HN 0.393 nan 8.230 nan 0.000 0.429 87 L N 3.196 124.429 121.223 0.017 0.000 2.162 87 L HA 0.295 4.631 4.340 -0.006 0.000 0.205 87 L C 0.225 177.219 176.870 0.207 0.000 1.086 87 L CA 0.964 55.850 54.840 0.077 0.000 0.778 87 L CB -0.409 41.605 42.059 -0.074 0.000 0.928 87 L HN 0.776 nan 8.230 nan 0.000 0.446 88 D N -2.737 117.642 120.400 -0.034 0.000 2.648 88 D HA 0.402 5.038 4.640 -0.006 0.000 0.244 88 D C -1.640 174.417 176.300 -0.405 0.000 1.244 88 D CA -0.258 53.657 54.000 -0.140 0.000 0.772 88 D CB 1.983 42.929 40.800 0.243 0.000 1.379 88 D HN -0.280 nan 8.370 nan 0.000 0.428 89 V N 3.104 122.729 119.914 -0.481 0.000 2.777 89 V HA 0.886 5.002 4.120 -0.006 0.000 0.306 89 V C -1.678 174.403 176.094 -0.022 0.000 1.112 89 V CA -0.448 61.643 62.300 -0.350 0.000 0.917 89 V CB 1.083 32.631 31.823 -0.459 0.000 1.018 89 V HN 0.560 nan 8.190 nan 0.000 0.426 90 F N 2.782 122.785 119.950 0.088 0.000 2.715 90 F HA 0.948 5.472 4.527 -0.006 0.000 0.318 90 F C -0.750 175.258 175.800 0.346 0.000 1.141 90 F CA -0.526 57.596 58.000 0.204 0.000 0.950 90 F CB 1.712 40.843 39.000 0.219 0.000 1.374 90 F HN 0.608 nan 8.300 nan 0.000 0.477 91 T N 0.771 115.781 114.554 0.760 0.000 2.932 91 T HA 0.474 4.821 4.350 -0.006 0.000 0.318 91 T C -2.561 172.388 174.700 0.415 0.000 1.265 91 T CA -1.523 60.975 62.100 0.663 0.000 1.036 91 T CB 2.052 71.340 68.868 0.700 0.000 1.209 91 T HN 0.589 nan 8.240 nan 0.000 0.484 92 P HA 0.224 nan 4.420 nan 0.000 0.236 92 P C 0.481 177.641 177.300 -0.234 0.000 1.177 92 P CA 0.014 62.818 63.100 -0.493 0.000 0.773 92 P CB -0.077 31.480 31.700 -0.239 0.000 0.878 93 A N 0.875 123.747 122.820 0.086 0.000 2.483 93 A HA 0.095 4.412 4.320 -0.006 0.000 0.238 93 A C 1.322 178.970 177.584 0.107 0.000 1.070 93 A CA -0.028 52.096 52.037 0.145 0.000 0.770 93 A CB -0.119 19.097 19.000 0.360 0.000 1.008 93 A HN 0.019 nan 8.150 nan 0.000 0.497 94 R N -0.227 120.315 120.500 0.070 0.000 2.334 94 R HA 0.155 4.491 4.340 -0.006 0.000 0.212 94 R C 0.023 176.384 176.300 0.100 0.000 0.897 94 R CA 0.865 57.006 56.100 0.068 0.000 1.056 94 R CB 0.142 30.457 30.300 0.025 0.000 1.046 94 R HN 0.936 nan 8.270 nan 0.000 0.513 95 S N -2.086 113.659 115.700 0.075 0.000 2.615 95 S HA 0.100 4.567 4.470 -0.006 0.000 0.269 95 S C 0.171 174.587 174.600 -0.307 0.000 1.161 95 S CA -0.920 57.261 58.200 -0.033 0.000 0.817 95 S CB 0.879 64.056 63.200 -0.038 0.000 1.131 95 S HN -0.013 nan 8.310 nan 0.000 0.467 96 L N 1.359 122.216 121.223 -0.610 0.000 2.083 96 L HA 0.109 4.445 4.340 -0.006 0.000 0.209 96 L C 2.177 178.881 176.870 -0.278 0.000 1.083 96 L CA 2.183 56.559 54.840 -0.772 0.000 0.752 96 L CB -1.255 40.443 42.059 -0.601 0.000 0.899 96 L HN 0.850 nan 8.230 nan 0.000 0.433 97 E N 0.539 120.634 120.200 -0.174 0.000 2.070 97 E HA -0.255 4.091 4.350 -0.006 0.000 0.197 97 E C 1.950 178.522 176.600 -0.046 0.000 1.004 97 E CA 1.946 58.292 56.400 -0.090 0.000 0.805 97 E CB -0.365 29.297 29.700 -0.062 0.000 0.744 97 E HN 0.823 nan 8.360 nan 0.000 0.451 98 E N -0.311 119.878 120.200 -0.018 0.000 2.474 98 E HA -0.007 4.339 4.350 -0.006 0.000 0.195 98 E C -0.121 176.538 176.600 0.099 0.000 1.039 98 E CA -0.435 55.981 56.400 0.028 0.000 0.881 98 E CB -0.212 29.506 29.700 0.029 0.000 0.970 98 E HN 0.096 nan 8.360 nan 0.000 0.486 99 F N 3.165 123.062 119.950 -0.090 0.000 2.519 99 F HA 0.052 4.575 4.527 -0.006 0.000 0.381 99 F C 0.270 176.116 175.800 0.076 0.000 1.076 99 F CA -0.098 57.900 58.000 -0.004 0.000 1.095 99 F CB 0.117 39.035 39.000 -0.137 0.000 1.046 99 F HN -0.072 nan 8.300 nan 0.000 0.559 100 N N 3.019 121.647 118.700 -0.121 0.000 2.129 100 N HA 0.051 4.788 4.740 -0.006 0.000 0.222 100 N C -0.876 174.536 175.510 -0.163 0.000 1.303 100 N CA 0.037 53.026 53.050 -0.102 0.000 0.897 100 N CB 0.554 39.030 38.487 -0.018 0.000 1.093 100 N HN 0.478 nan 8.380 nan 0.000 0.501 101 D N 0.589 120.888 120.400 -0.169 0.000 2.671 101 D HA 0.425 5.061 4.640 -0.006 0.000 0.232 101 D C -0.704 175.555 176.300 -0.068 0.000 1.114 101 D CA -0.298 53.594 54.000 -0.180 0.000 0.858 101 D CB 3.514 44.269 40.800 -0.075 0.000 1.544 101 D HN -0.334 nan 8.370 nan 0.000 0.471 102 V N 2.313 122.073 119.914 -0.257 0.000 2.638 102 V HA 0.383 4.499 4.120 -0.006 0.000 0.306 102 V C -1.261 174.595 176.094 -0.396 0.000 1.052 102 V CA -0.715 61.515 62.300 -0.117 0.000 0.885 102 V CB 1.436 33.207 31.823 -0.086 0.000 0.999 102 V HN 0.407 nan 8.190 nan 0.000 0.424 103 Y N 4.394 124.423 120.300 -0.452 0.000 2.376 103 Y HA 0.716 5.263 4.550 -0.006 0.000 0.340 103 Y C -0.137 175.398 175.900 -0.608 0.000 0.965 103 Y CA -0.881 56.829 58.100 -0.651 0.000 1.078 103 Y CB 1.823 39.576 38.460 -1.179 0.000 1.193 103 Y HN 0.408 nan 8.280 nan 0.000 0.452 104 L N 3.972 125.035 121.223 -0.267 0.000 2.329 104 L HA 0.765 5.102 4.340 -0.006 0.000 0.279 104 L C -0.957 175.805 176.870 -0.180 0.000 1.014 104 L CA -1.154 53.548 54.840 -0.231 0.000 0.814 104 L CB 1.710 43.666 42.059 -0.171 0.000 1.257 104 L HN 0.309 nan 8.230 nan 0.000 0.424 105 V N 1.240 121.044 119.914 -0.184 0.000 2.495 105 V HA 0.694 4.811 4.120 -0.006 0.000 0.298 105 V C 0.129 176.158 176.094 -0.110 0.000 1.031 105 V CA -0.403 61.808 62.300 -0.148 0.000 0.871 105 V CB 1.895 33.610 31.823 -0.180 0.000 0.988 105 V HN 0.942 nan 8.190 nan 0.000 0.432 106 T N 0.111 114.614 114.554 -0.085 0.000 2.865 106 T HA 0.523 4.870 4.350 -0.006 0.000 0.294 106 T C -0.447 174.217 174.700 -0.060 0.000 1.119 106 T CA -0.781 61.276 62.100 -0.071 0.000 1.007 106 T CB 1.550 70.403 68.868 -0.024 0.000 1.225 106 T HN 0.541 nan 8.240 nan 0.000 0.515 107 H N 0.232 119.301 119.070 -0.001 0.000 2.852 107 H HA 0.285 4.837 4.556 -0.006 0.000 0.362 107 H C -0.210 175.106 175.328 -0.021 0.000 1.122 107 H CA -0.345 55.697 56.048 -0.010 0.000 1.419 107 H CB 0.856 30.597 29.762 -0.035 0.000 1.401 107 H HN 0.459 nan 8.280 nan 0.000 0.609 108 L N 4.227 125.534 121.223 0.139 0.000 2.281 108 L HA 0.116 4.452 4.340 -0.006 0.000 0.285 108 L C -0.184 176.704 176.870 0.029 0.000 1.074 108 L CA -0.277 54.598 54.840 0.058 0.000 0.817 108 L CB 0.197 42.297 42.059 0.067 0.000 1.168 108 L HN 0.433 nan 8.230 nan 0.000 0.434 109 M N 3.481 123.076 119.600 -0.008 0.000 2.240 109 M HA 0.221 4.698 4.480 -0.006 0.000 0.333 109 M C 1.289 177.584 176.300 -0.008 0.000 1.110 109 M CA 0.423 55.712 55.300 -0.019 0.000 1.173 109 M CB 0.453 33.032 32.600 -0.035 0.000 1.458 109 M HN 0.746 nan 8.290 nan 0.000 0.458 110 G N 1.248 110.044 108.800 -0.006 0.000 2.508 110 G HA2 0.402 4.358 3.960 -0.006 0.000 0.212 110 G HA3 0.402 4.358 3.960 -0.006 0.000 0.212 110 G C -0.090 174.825 174.900 0.025 0.000 1.206 110 G CA 0.635 45.741 45.100 0.010 0.000 0.822 110 G HN 0.820 nan 8.290 nan 0.000 0.550 111 A N 0.216 123.047 122.820 0.019 0.000 2.549 111 A HA 0.596 4.912 4.320 -0.006 0.000 0.297 111 A C -1.086 176.514 177.584 0.028 0.000 1.061 111 A CA -0.307 51.750 52.037 0.034 0.000 0.690 111 A CB 1.502 20.517 19.000 0.025 0.000 1.287 111 A HN 0.344 nan 8.150 nan 0.000 0.402 112 D N 0.548 120.978 120.400 0.051 0.000 2.447 112 D HA 0.275 4.912 4.640 -0.006 0.000 0.265 112 D C 0.899 177.204 176.300 0.009 0.000 1.250 112 D CA -0.577 53.445 54.000 0.038 0.000 1.046 112 D CB 0.282 41.135 40.800 0.088 0.000 1.095 112 D HN 0.195 nan 8.370 nan 0.000 0.555 113 L N 0.147 121.361 121.223 -0.015 0.000 2.141 113 L HA -0.034 4.303 4.340 -0.006 0.000 0.209 113 L C 1.686 178.555 176.870 -0.002 0.000 1.094 113 L CA 1.606 56.430 54.840 -0.027 0.000 0.763 113 L CB -1.280 40.742 42.059 -0.061 0.000 0.908 113 L HN 0.451 nan 8.230 nan 0.000 0.437 114 N N -0.789 117.924 118.700 0.021 0.000 2.058 114 N HA -0.190 4.546 4.740 -0.006 0.000 0.191 114 N C 1.383 176.914 175.510 0.035 0.000 1.037 114 N CA 1.313 54.389 53.050 0.043 0.000 0.848 114 N CB -0.135 38.394 38.487 0.069 0.000 1.021 114 N HN 0.372 nan 8.380 nan 0.000 0.422 115 N N 1.017 119.739 118.700 0.036 0.000 2.137 115 N HA -0.154 4.583 4.740 -0.006 0.000 0.190 115 N C 1.503 177.021 175.510 0.012 0.000 1.017 115 N CA 1.026 54.094 53.050 0.029 0.000 0.859 115 N CB -0.322 38.187 38.487 0.036 0.000 1.002 115 N HN 0.246 nan 8.380 nan 0.000 0.428 116 I N -0.022 120.549 120.570 0.001 0.000 2.406 116 I HA -0.081 4.085 4.170 -0.006 0.000 0.249 116 I C 2.219 178.320 176.117 -0.026 0.000 1.122 116 I CA 0.521 61.809 61.300 -0.020 0.000 1.431 116 I CB -0.345 37.635 38.000 -0.033 0.000 1.087 116 I HN -0.064 nan 8.210 nan 0.000 0.424 117 V N 0.024 119.932 119.914 -0.011 0.000 2.649 117 V HA -0.129 3.987 4.120 -0.006 0.000 0.248 117 V C 2.267 178.364 176.094 0.005 0.000 1.054 117 V CA 1.201 63.498 62.300 -0.005 0.000 1.073 117 V CB -0.362 31.466 31.823 0.009 0.000 0.699 117 V HN 0.328 nan 8.190 nan 0.000 0.463 118 K N -0.704 119.705 120.400 0.014 0.000 2.362 118 K HA -0.169 4.147 4.320 -0.006 0.000 0.202 118 K C 1.718 178.325 176.600 0.011 0.000 1.045 118 K CA 1.337 57.636 56.287 0.019 0.000 0.936 118 K CB -0.444 32.072 32.500 0.027 0.000 0.747 118 K HN 0.566 nan 8.250 nan 0.000 0.467 119 C N 0.437 119.739 119.300 0.003 0.000 7.677 119 C HA 0.251 4.707 4.460 -0.006 0.000 0.217 119 C C 1.352 176.342 174.990 0.000 0.000 1.878 119 C CA -0.323 58.695 59.018 -0.000 0.000 1.867 119 C CB -0.439 27.296 27.740 -0.009 0.000 1.820 119 C HN 0.488 nan 8.230 nan 0.000 0.201 120 A N -0.075 122.743 122.820 -0.003 0.000 2.299 120 A HA 0.544 4.861 4.320 -0.006 0.000 0.332 120 A C -0.380 177.207 177.584 0.004 0.000 1.131 120 A CA -0.401 51.638 52.037 0.003 0.000 0.844 120 A CB 0.211 19.216 19.000 0.009 0.000 1.251 120 A HN 0.637 nan 8.150 nan 0.000 0.486 121 K N 1.105 121.513 120.400 0.014 0.000 2.472 121 K HA 0.185 4.501 4.320 -0.006 0.000 0.280 121 K C -0.589 176.035 176.600 0.040 0.000 1.028 121 K CA 0.151 56.453 56.287 0.024 0.000 1.045 121 K CB -0.219 32.297 32.500 0.028 0.000 0.902 121 K HN 0.547 nan 8.250 nan 0.000 0.478 122 L N 3.619 124.869 121.223 0.044 0.000 2.452 122 L HA 0.106 4.442 4.340 -0.006 0.000 0.267 122 L C 1.100 178.067 176.870 0.162 0.000 1.188 122 L CA -0.492 54.396 54.840 0.079 0.000 0.821 122 L CB 0.663 42.757 42.059 0.059 0.000 1.102 122 L HN 0.806 nan 8.230 nan 0.000 0.470 123 T N -2.997 111.724 114.554 0.279 0.000 2.754 123 T HA 0.017 4.363 4.350 -0.006 0.000 0.286 123 T C 0.662 175.470 174.700 0.179 0.000 0.997 123 T CA -0.426 61.788 62.100 0.191 0.000 0.982 123 T CB 0.978 69.931 68.868 0.142 0.000 1.027 123 T HN 0.690 nan 8.240 nan 0.000 0.529 124 D N -0.364 120.115 120.400 0.132 0.000 2.144 124 D HA -0.126 4.510 4.640 -0.006 0.000 0.200 124 D C 1.667 178.049 176.300 0.137 0.000 0.978 124 D CA 1.178 55.274 54.000 0.160 0.000 0.833 124 D CB -0.315 40.573 40.800 0.147 0.000 0.961 124 D HN 0.720 nan 8.370 nan 0.000 0.470 125 D N -0.923 119.520 120.400 0.070 0.000 2.097 125 D HA -0.216 4.420 4.640 -0.006 0.000 0.195 125 D C 1.887 178.256 176.300 0.114 0.000 0.989 125 D CA 1.238 55.267 54.000 0.049 0.000 0.827 125 D CB -0.179 40.582 40.800 -0.065 0.000 0.966 125 D HN 0.291 nan 8.370 nan 0.000 0.456 126 H N -0.417 118.733 119.070 0.134 0.000 2.319 126 H HA -0.087 4.465 4.556 -0.006 0.000 0.299 126 H C 2.351 177.777 175.328 0.163 0.000 1.092 126 H CA 1.435 57.574 56.048 0.151 0.000 1.302 126 H CB -0.471 29.358 29.762 0.111 0.000 1.373 126 H HN 0.118 nan 8.280 nan 0.000 0.497 127 V N 1.262 121.349 119.914 0.287 0.000 2.343 127 V HA -0.264 3.852 4.120 -0.006 0.000 0.247 127 V C 2.477 178.740 176.094 0.281 0.000 1.051 127 V CA 1.694 64.146 62.300 0.253 0.000 1.036 127 V CB -0.532 31.450 31.823 0.265 0.000 0.654 127 V HN 0.418 nan 8.190 nan 0.000 0.451 128 Q N -0.876 119.052 119.800 0.213 0.000 2.045 128 Q HA -0.260 4.077 4.340 -0.006 0.000 0.206 128 Q C 2.223 178.354 176.000 0.218 0.000 0.991 128 Q CA 2.294 58.189 55.803 0.152 0.000 0.851 128 Q CB -0.416 28.290 28.738 -0.053 0.000 0.911 128 Q HN 0.603 nan 8.270 nan 0.000 0.418 129 F N 1.385 121.207 119.950 -0.214 0.000 2.095 129 F HA -0.214 4.310 4.527 -0.006 0.000 0.298 129 F C 1.849 177.559 175.800 -0.150 0.000 1.104 129 F CA 1.360 59.059 58.000 -0.501 0.000 1.232 129 F CB -0.379 38.367 39.000 -0.424 0.000 0.987 129 F HN -0.020 nan 8.300 nan 0.000 0.475 130 L N -0.432 120.737 121.223 -0.089 0.000 1.994 130 L HA -0.263 4.073 4.340 -0.006 0.000 0.208 130 L C 2.511 179.288 176.870 -0.154 0.000 1.071 130 L CA 0.971 55.703 54.840 -0.180 0.000 0.745 130 L CB -0.814 41.223 42.059 -0.035 0.000 0.892 130 L HN 0.105 nan 8.230 nan 0.000 0.431 131 I N -0.805 119.773 120.570 0.013 0.000 2.286 131 I HA -0.322 3.844 4.170 -0.006 0.000 0.248 131 I C 2.536 178.530 176.117 -0.206 0.000 1.115 131 I CA 1.580 62.896 61.300 0.025 0.000 1.392 131 I CB -1.220 36.972 38.000 0.321 0.000 1.065 131 I HN 0.282 nan 8.210 nan 0.000 0.418 132 Y N 2.271 122.308 120.300 -0.438 0.000 2.128 132 Y HA -0.292 4.254 4.550 -0.006 0.000 0.284 132 Y C 2.707 178.318 175.900 -0.483 0.000 1.154 132 Y CA 1.944 59.579 58.100 -0.775 0.000 1.149 132 Y CB -0.446 37.677 38.460 -0.562 0.000 0.976 132 Y HN 0.250 nan 8.280 nan 0.000 0.505 133 Q N -0.051 119.429 119.800 -0.534 0.000 2.084 133 Q HA -0.165 4.171 4.340 -0.006 0.000 0.202 133 Q C 2.382 178.125 176.000 -0.427 0.000 0.978 133 Q CA 2.092 57.576 55.803 -0.532 0.000 0.844 133 Q CB -0.244 28.194 28.738 -0.501 0.000 0.898 133 Q HN 0.560 nan 8.270 nan 0.000 0.426 134 I N 0.322 120.680 120.570 -0.353 0.000 2.163 134 I HA -0.294 3.873 4.170 -0.006 0.000 0.243 134 I C 1.965 177.893 176.117 -0.316 0.000 1.085 134 I CA 0.809 61.935 61.300 -0.290 0.000 1.347 134 I CB -0.200 37.663 38.000 -0.229 0.000 1.044 134 I HN 0.210 nan 8.210 nan 0.000 0.408 135 L N 0.431 121.437 121.223 -0.361 0.000 2.083 135 L HA -0.175 4.161 4.340 -0.006 0.000 0.209 135 L C 2.553 179.199 176.870 -0.374 0.000 1.083 135 L CA 1.660 56.293 54.840 -0.345 0.000 0.752 135 L CB -1.062 40.762 42.059 -0.391 0.000 0.899 135 L HN 0.178 nan 8.230 nan 0.000 0.433 136 R N -0.887 119.314 120.500 -0.498 0.000 2.075 136 R HA -0.098 4.239 4.340 -0.006 0.000 0.232 136 R C 2.186 178.307 176.300 -0.299 0.000 1.126 136 R CA 1.298 57.160 56.100 -0.398 0.000 0.963 136 R CB -0.496 29.489 30.300 -0.526 0.000 0.858 136 R HN 0.405 nan 8.270 nan 0.000 0.435 137 G N 0.720 109.326 108.800 -0.323 0.000 2.422 137 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.218 137 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.218 137 G C 1.220 175.908 174.900 -0.354 0.000 1.140 137 G CA 0.192 45.045 45.100 -0.411 0.000 0.775 137 G HN 0.206 nan 8.290 nan 0.000 0.545 138 L N 0.783 121.804 121.223 -0.337 0.000 2.056 138 L HA 0.102 4.438 4.340 -0.006 0.000 0.207 138 L C 2.677 179.295 176.870 -0.420 0.000 1.078 138 L CA 1.857 56.433 54.840 -0.440 0.000 0.749 138 L CB -0.550 41.240 42.059 -0.447 0.000 0.901 138 L HN 0.236 nan 8.230 nan 0.000 0.433 139 K N -1.665 118.584 120.400 -0.251 0.000 2.044 139 K HA -0.295 4.021 4.320 -0.006 0.000 0.210 139 K C 2.326 178.880 176.600 -0.076 0.000 1.049 139 K CA 2.082 58.305 56.287 -0.107 0.000 0.927 139 K CB -0.472 31.994 32.500 -0.056 0.000 0.713 139 K HN 0.333 nan 8.250 nan 0.000 0.443 140 Y N 2.029 122.159 120.300 -0.283 0.000 2.114 140 Y HA -0.236 4.310 4.550 -0.006 0.000 0.284 140 Y C 1.995 177.802 175.900 -0.156 0.000 1.143 140 Y CA 2.123 60.065 58.100 -0.263 0.000 1.135 140 Y CB -0.259 37.819 38.460 -0.635 0.000 0.980 140 Y HN 0.219 nan 8.280 nan 0.000 0.499 141 I N -2.227 118.284 120.570 -0.099 0.000 2.252 141 I HA -0.275 3.891 4.170 -0.006 0.000 0.245 141 I C 2.027 178.141 176.117 -0.006 0.000 1.102 141 I CA 2.048 63.299 61.300 -0.081 0.000 1.385 141 I CB -1.022 36.970 38.000 -0.012 0.000 1.064 141 I HN 0.217 nan 8.210 nan 0.000 0.414 142 H N 1.286 120.313 119.070 -0.071 0.000 2.456 142 H HA -0.097 4.455 4.556 -0.006 0.000 0.296 142 H C 2.546 177.840 175.328 -0.057 0.000 1.079 142 H CA 1.127 57.150 56.048 -0.042 0.000 1.322 142 H CB 0.087 29.838 29.762 -0.018 0.000 1.388 142 H HN 0.587 nan 8.280 nan 0.000 0.538 143 S N 0.366 116.077 115.700 0.018 0.000 2.481 143 S HA 0.032 4.499 4.470 -0.006 0.000 0.231 143 S C 1.878 176.449 174.600 -0.049 0.000 0.996 143 S CA 0.471 58.654 58.200 -0.027 0.000 0.942 143 S CB 0.211 63.372 63.200 -0.065 0.000 0.768 143 S HN 0.379 nan 8.310 nan 0.000 0.520 144 A N 0.983 123.753 122.820 -0.083 0.000 2.415 144 A HA 0.337 4.653 4.320 -0.006 0.000 0.248 144 A C 0.659 178.282 177.584 0.065 0.000 1.299 144 A CA 0.286 52.307 52.037 -0.025 0.000 0.899 144 A CB -0.480 18.441 19.000 -0.131 0.000 0.997 144 A HN 0.401 nan 8.150 nan 0.000 0.506 145 D N -0.319 120.109 120.400 0.048 0.000 2.746 145 D HA -0.141 4.496 4.640 -0.006 0.000 0.236 145 D C -0.571 175.771 176.300 0.071 0.000 1.129 145 D CA 0.733 54.762 54.000 0.048 0.000 0.691 145 D CB -1.047 39.780 40.800 0.045 0.000 1.077 145 D HN 0.277 nan 8.370 nan 0.000 0.432 146 I N 1.260 121.880 120.570 0.083 0.000 2.509 146 I HA 0.438 4.604 4.170 -0.006 0.000 0.293 146 I C 0.781 176.988 176.117 0.151 0.000 1.020 146 I CA -0.769 60.590 61.300 0.098 0.000 1.088 146 I CB 1.790 39.827 38.000 0.062 0.000 1.267 146 I HN -0.039 nan 8.210 nan 0.000 0.430 147 I N 4.742 125.381 120.570 0.115 0.000 2.406 147 I HA 0.212 4.379 4.170 -0.006 0.000 0.290 147 I C 1.161 177.361 176.117 0.138 0.000 0.999 147 I CA -0.530 60.860 61.300 0.150 0.000 1.124 147 I CB 1.901 39.951 38.000 0.083 0.000 1.289 147 I HN 0.629 nan 8.210 nan 0.000 0.441 148 H N 6.023 125.159 119.070 0.110 0.000 2.270 148 H HA -0.041 4.511 4.556 -0.006 0.000 0.299 148 H C 1.632 176.978 175.328 0.030 0.000 1.077 148 H CA 2.343 58.416 56.048 0.041 0.000 1.294 148 H CB 0.280 30.047 29.762 0.008 0.000 1.371 148 H HN 0.611 nan 8.280 nan 0.000 0.491 149 R N -1.305 119.335 120.500 0.234 0.000 3.785 149 R HA -0.189 4.147 4.340 -0.006 0.000 0.476 149 R C -0.678 175.721 176.300 0.164 0.000 0.905 149 R CA 1.235 57.415 56.100 0.134 0.000 1.412 149 R CB -1.431 28.899 30.300 0.049 0.000 2.077 149 R HN 0.530 nan 8.270 nan 0.000 0.504 150 D N 0.143 120.769 120.400 0.377 0.000 2.940 150 D HA 0.239 4.876 4.640 -0.006 0.000 0.366 150 D C -0.461 175.955 176.300 0.193 0.000 1.446 150 D CA -0.198 53.953 54.000 0.252 0.000 0.780 150 D CB 0.284 41.168 40.800 0.139 0.000 1.206 150 D HN 0.157 nan 8.370 nan 0.000 0.454 151 L N 1.751 122.974 121.223 -0.000 0.000 2.499 151 L HA 0.212 4.548 4.340 -0.006 0.000 0.273 151 L C 0.521 177.246 176.870 -0.242 0.000 1.195 151 L CA 0.708 55.346 54.840 -0.337 0.000 0.882 151 L CB 0.324 42.193 42.059 -0.317 0.000 1.133 151 L HN 0.140 nan 8.230 nan 0.000 0.483 152 K N 1.854 122.041 120.400 -0.355 0.000 2.685 152 K HA 0.334 4.651 4.320 -0.006 0.000 0.290 152 K C -2.826 173.530 176.600 -0.407 0.000 1.018 152 K CA -1.470 54.490 56.287 -0.546 0.000 0.860 152 K CB 1.006 33.278 32.500 -0.380 0.000 1.498 152 K HN -0.068 nan 8.250 nan 0.000 0.390 153 P HA -0.297 nan 4.420 nan 0.000 0.218 153 P C 1.212 178.452 177.300 -0.099 0.000 1.154 153 P CA 2.320 65.301 63.100 -0.198 0.000 0.872 153 P CB 0.032 31.666 31.700 -0.110 0.000 0.790 154 S N -2.450 113.220 115.700 -0.050 0.000 2.507 154 S HA -0.039 4.428 4.470 -0.006 0.000 0.235 154 S C 1.580 176.182 174.600 0.004 0.000 0.988 154 S CA 0.808 59.049 58.200 0.069 0.000 0.944 154 S CB -0.894 62.402 63.200 0.159 0.000 0.762 154 S HN 0.083 nan 8.310 nan 0.000 0.526 155 N N 0.842 119.426 118.700 -0.193 0.000 2.236 155 N HA 0.345 5.081 4.740 -0.006 0.000 0.196 155 N C -0.649 174.692 175.510 -0.283 0.000 1.114 155 N CA 0.140 52.954 53.050 -0.393 0.000 0.859 155 N CB 0.287 38.562 38.487 -0.354 0.000 0.982 155 N HN 0.463 nan 8.380 nan 0.000 0.493 156 L N 0.789 121.898 121.223 -0.190 0.000 2.325 156 L HA 0.648 4.984 4.340 -0.006 0.000 0.281 156 L C -0.236 176.575 176.870 -0.097 0.000 1.004 156 L CA -0.840 53.902 54.840 -0.162 0.000 0.823 156 L CB 1.842 43.795 42.059 -0.177 0.000 1.236 156 L HN -0.163 nan 8.230 nan 0.000 0.415 157 A N 3.369 126.136 122.820 -0.088 0.000 2.337 157 A HA 0.789 5.106 4.320 -0.006 0.000 0.329 157 A C -0.974 176.572 177.584 -0.064 0.000 1.146 157 A CA -0.588 51.417 52.037 -0.053 0.000 0.800 157 A CB 2.015 20.991 19.000 -0.039 0.000 1.220 157 A HN 0.465 nan 8.150 nan 0.000 0.472 158 V N 3.516 123.404 119.914 -0.044 0.000 2.638 158 V HA 0.539 4.655 4.120 -0.006 0.000 0.306 158 V C -0.551 175.531 176.094 -0.020 0.000 1.052 158 V CA -0.724 61.552 62.300 -0.041 0.000 0.885 158 V CB 1.728 33.530 31.823 -0.036 0.000 0.999 158 V HN 1.213 nan 8.190 nan 0.000 0.424 159 N N 4.155 122.845 118.700 -0.016 0.000 2.531 159 N HA 0.305 5.042 4.740 -0.006 0.000 0.301 159 N C 0.739 176.259 175.510 0.016 0.000 1.310 159 N CA 0.298 53.342 53.050 -0.011 0.000 0.949 159 N CB 0.122 38.590 38.487 -0.031 0.000 1.111 159 N HN 0.658 nan 8.380 nan 0.000 0.565 160 E N -1.105 119.103 120.200 0.013 0.000 2.085 160 E HA -0.165 4.181 4.350 -0.006 0.000 0.194 160 E C -0.064 176.568 176.600 0.053 0.000 0.994 160 E CA 1.549 57.965 56.400 0.027 0.000 0.801 160 E CB -0.244 29.465 29.700 0.016 0.000 0.743 160 E HN 0.556 nan 8.360 nan 0.000 0.453 161 D N -0.672 119.768 120.400 0.066 0.000 2.336 161 D HA 0.119 4.755 4.640 -0.006 0.000 0.228 161 D C -0.278 176.148 176.300 0.211 0.000 1.120 161 D CA -0.009 54.054 54.000 0.104 0.000 0.839 161 D CB -0.005 40.845 40.800 0.085 0.000 0.932 161 D HN 0.148 nan 8.370 nan 0.000 0.509 162 C N 0.689 120.100 119.300 0.185 0.000 4.417 162 C HA -0.193 4.264 4.460 -0.006 0.000 0.284 162 C C 0.740 175.842 174.990 0.187 0.000 1.379 162 C CA -0.148 59.014 59.018 0.240 0.000 1.918 162 C CB -2.354 25.648 27.740 0.436 0.000 1.280 162 C HN 0.315 nan 8.230 nan 0.000 0.783 163 E N -0.034 120.235 120.200 0.115 0.000 2.392 163 E HA 0.538 4.885 4.350 -0.006 0.000 0.264 163 E C -0.044 176.493 176.600 -0.105 0.000 1.024 163 E CA 0.219 56.615 56.400 -0.007 0.000 0.903 163 E CB 0.453 30.158 29.700 0.009 0.000 0.963 163 E HN 0.579 nan 8.360 nan 0.000 0.432 164 L N 2.518 123.624 121.223 -0.195 0.000 2.342 164 L HA 0.572 4.908 4.340 -0.006 0.000 0.271 164 L C -1.120 175.661 176.870 -0.149 0.000 1.008 164 L CA -0.643 54.090 54.840 -0.178 0.000 0.818 164 L CB 1.157 43.072 42.059 -0.240 0.000 1.296 164 L HN 0.378 nan 8.230 nan 0.000 0.427 165 K N 5.054 125.380 120.400 -0.123 0.000 2.422 165 K HA 0.533 4.849 4.320 -0.006 0.000 0.251 165 K C -1.366 175.163 176.600 -0.118 0.000 0.933 165 K CA -0.653 55.573 56.287 -0.103 0.000 0.798 165 K CB 2.590 35.048 32.500 -0.070 0.000 1.238 165 K HN 0.526 nan 8.250 nan 0.000 0.428 166 I N 4.294 124.795 120.570 -0.115 0.000 2.331 166 I HA 0.262 4.429 4.170 -0.006 0.000 0.292 166 I C -0.535 175.537 176.117 -0.074 0.000 0.998 166 I CA -0.569 60.654 61.300 -0.128 0.000 1.267 166 I CB 0.567 38.489 38.000 -0.130 0.000 1.386 166 I HN 0.289 nan 8.210 nan 0.000 0.476 167 L N 5.467 126.628 121.223 -0.104 0.000 2.194 167 L HA 0.682 5.018 4.340 -0.006 0.000 0.248 167 L C -0.802 175.986 176.870 -0.137 0.000 1.071 167 L CA -0.621 54.151 54.840 -0.114 0.000 0.901 167 L CB 1.362 43.321 42.059 -0.166 0.000 1.497 167 L HN 0.400 nan 8.230 nan 0.000 0.442 168 D N -1.217 119.039 120.400 -0.240 0.000 2.927 168 D HA 0.353 4.989 4.640 -0.006 0.000 0.219 168 D C -0.917 175.315 176.300 -0.112 0.000 1.248 168 D CA -0.334 53.504 54.000 -0.271 0.000 0.861 168 D CB 1.321 41.985 40.800 -0.227 0.000 1.677 168 D HN 0.377 nan 8.370 nan 0.000 0.511 169 F N 1.569 121.533 119.950 0.024 0.000 2.639 169 F HA 0.351 4.875 4.527 -0.006 0.000 0.302 169 F C 1.718 177.521 175.800 0.005 0.000 1.097 169 F CA -0.210 57.812 58.000 0.037 0.000 1.294 169 F CB 0.756 39.820 39.000 0.107 0.000 1.027 169 F HN 0.571 nan 8.300 nan 0.000 0.550 184 A N 3.154 125.598 122.820 -0.627 0.000 2.401 184 A HA 0.663 4.979 4.320 -0.006 0.000 0.259 184 A C 1.567 179.014 177.584 -0.227 0.000 1.103 184 A CA 0.351 52.031 52.037 -0.595 0.000 0.789 184 A CB 1.056 19.382 19.000 -1.124 0.000 1.035 184 A HN 2.172 nan 8.150 nan 0.000 0.491 185 T N 0.989 115.500 114.554 -0.070 0.000 2.759 185 T HA -0.294 4.052 4.350 -0.006 0.000 0.269 185 T C 1.726 176.469 174.700 0.072 0.000 1.042 185 T CA 1.676 63.822 62.100 0.076 0.000 1.140 185 T CB -0.520 68.373 68.868 0.043 0.000 0.864 185 T HN 0.843 nan 8.240 nan 0.000 0.455 186 R N -0.125 120.316 120.500 -0.098 0.000 2.103 186 R HA -0.138 4.198 4.340 -0.006 0.000 0.242 186 R C 2.159 178.464 176.300 0.008 0.000 1.142 186 R CA 1.707 57.710 56.100 -0.163 0.000 0.960 186 R CB -1.184 28.925 30.300 -0.319 0.000 0.858 186 R HN 0.420 nan 8.270 nan 0.000 0.439 187 W N 0.714 121.940 121.300 -0.124 0.000 2.341 187 W HA -0.132 4.524 4.660 -0.007 0.000 0.283 187 W C 1.131 177.426 176.519 -0.374 0.000 1.215 187 W CA 0.505 57.670 57.345 -0.299 0.000 1.211 187 W CB -0.688 28.444 29.460 -0.547 0.000 1.131 187 W HN 0.229 nan 8.180 nan 0.000 0.552 188 Y N -0.933 119.569 120.300 0.337 0.000 2.507 188 Y HA 0.259 4.805 4.550 -0.006 0.000 0.254 188 Y C 1.212 177.308 175.900 0.326 0.000 1.171 188 Y CA -0.681 57.602 58.100 0.305 0.000 1.238 188 Y CB -0.444 38.130 38.460 0.189 0.000 1.148 188 Y HN -0.377 nan 8.280 nan 0.000 0.525 189 R N 2.001 122.670 120.500 0.282 0.000 2.438 189 R HA 0.550 4.886 4.340 -0.006 0.000 0.287 189 R C 0.095 176.349 176.300 -0.078 0.000 1.077 189 R CA -0.065 56.093 56.100 0.097 0.000 1.034 189 R CB 0.396 30.648 30.300 -0.080 0.000 0.993 189 R HN 0.214 nan 8.270 nan 0.000 0.459 190 A N 6.702 129.348 122.820 -0.290 0.000 2.483 190 A HA 0.211 4.528 4.320 -0.006 0.000 0.238 190 A C -1.535 175.545 177.584 -0.839 0.000 1.070 190 A CA -1.069 50.406 52.037 -0.936 0.000 0.770 190 A CB 0.018 18.703 19.000 -0.525 0.000 1.008 190 A HN 0.830 nan 8.150 nan 0.000 0.497 191 P HA -0.241 nan 4.420 nan 0.000 0.215 191 P C 1.083 177.939 177.300 -0.739 0.000 1.153 191 P CA 1.702 64.324 63.100 -0.797 0.000 0.853 191 P CB -0.002 31.188 31.700 -0.850 0.000 0.788 192 E N 0.595 120.332 120.200 -0.771 0.000 2.209 192 E HA -0.162 4.184 4.350 -0.006 0.000 0.196 192 E C 2.164 178.541 176.600 -0.371 0.000 0.993 192 E CA 1.050 57.016 56.400 -0.725 0.000 0.819 192 E CB -1.161 28.394 29.700 -0.242 0.000 0.745 192 E HN 0.320 nan 8.360 nan 0.000 0.477 193 I N 0.663 120.901 120.570 -0.552 0.000 2.286 193 I HA -0.184 3.983 4.170 -0.006 0.000 0.245 193 I C 2.690 178.647 176.117 -0.267 0.000 1.104 193 I CA 1.063 61.955 61.300 -0.679 0.000 1.397 193 I CB -0.235 37.356 38.000 -0.682 0.000 1.072 193 I HN 0.044 nan 8.210 nan 0.000 0.417 194 M N -0.031 119.407 119.600 -0.270 0.000 2.630 194 M HA -0.068 4.409 4.480 -0.006 0.000 0.254 194 M C 1.595 177.856 176.300 -0.064 0.000 1.092 194 M CA 1.147 56.386 55.300 -0.103 0.000 1.087 194 M CB 0.071 32.581 32.600 -0.150 0.000 1.453 194 M HN 0.258 nan 8.290 nan 0.000 0.509 195 L N -0.627 120.484 121.223 -0.186 0.000 2.640 195 L HA 0.145 4.481 4.340 -0.006 0.000 0.230 195 L C 0.421 177.358 176.870 0.111 0.000 1.123 195 L CA -0.227 54.545 54.840 -0.113 0.000 0.900 195 L CB -0.138 41.614 42.059 -0.512 0.000 1.146 195 L HN 0.352 nan 8.230 nan 0.000 0.484 196 N N -0.549 118.244 118.700 0.156 0.000 2.740 196 N HA -0.246 4.490 4.740 -0.006 0.000 0.248 196 N C 0.322 176.053 175.510 0.370 0.000 1.062 196 N CA 0.280 53.504 53.050 0.291 0.000 0.704 196 N CB -1.058 37.539 38.487 0.184 0.000 0.968 196 N HN 0.288 nan 8.380 nan 0.000 0.547 197 W N 0.641 122.045 121.300 0.173 0.000 2.699 197 W HA 0.221 4.880 4.660 -0.001 0.000 0.249 197 W C 0.675 177.031 176.519 -0.271 0.000 1.280 197 W CA 0.219 57.564 57.345 0.001 0.000 1.345 197 W CB -0.288 29.220 29.460 0.080 0.000 1.128 197 W HN 0.253 nan 8.180 nan 0.000 0.642 198 M N 0.857 120.261 119.600 -0.326 0.000 4.030 198 M HA -0.309 4.167 4.480 -0.006 0.000 0.157 198 M C -0.165 175.785 176.300 -0.583 0.000 1.530 198 M CA 1.405 56.292 55.300 -0.689 0.000 1.092 198 M CB -2.315 30.070 32.600 -0.359 0.000 1.345 198 M HN 0.593 nan 8.290 nan 0.000 0.210 199 H N 0.338 119.022 119.070 -0.643 0.000 5.565 199 H HA -0.013 4.539 4.556 -0.007 0.000 0.777 199 H C -1.021 174.229 175.328 -0.130 0.000 1.860 199 H CA -0.555 55.337 56.048 -0.260 0.000 1.303 199 H CB -0.251 29.436 29.762 -0.125 0.000 4.073 199 H HN 0.595 nan 8.280 nan 0.000 0.620 200 Y N 2.281 122.679 120.300 0.164 0.000 2.610 200 Y HA 0.054 4.601 4.550 -0.005 0.000 0.332 200 Y C 1.115 177.046 175.900 0.052 0.000 1.201 200 Y CA -0.108 58.049 58.100 0.095 0.000 1.465 200 Y CB 0.102 38.598 38.460 0.059 0.000 1.283 200 Y HN 0.437 nan 8.280 nan 0.000 0.563 201 N N 0.202 119.015 118.700 0.188 0.000 2.592 201 N HA 0.238 4.974 4.740 -0.006 0.000 0.292 201 N C 0.260 175.781 175.510 0.017 0.000 1.260 201 N CA -0.845 52.246 53.050 0.069 0.000 0.910 201 N CB 0.609 39.120 38.487 0.041 0.000 1.257 201 N HN 0.548 nan 8.380 nan 0.000 0.569 202 Q N -1.027 118.707 119.800 -0.111 0.000 2.197 202 Q HA -0.171 4.165 4.340 -0.006 0.000 0.207 202 Q C 1.174 177.089 176.000 -0.142 0.000 0.984 202 Q CA 2.118 57.722 55.803 -0.331 0.000 0.869 202 Q CB -0.715 27.575 28.738 -0.747 0.000 0.906 202 Q HN 0.915 nan 8.270 nan 0.000 0.426 203 T N -1.578 112.972 114.554 -0.007 0.000 3.077 203 T HA -0.068 4.278 4.350 -0.006 0.000 0.269 203 T C 1.731 176.524 174.700 0.154 0.000 1.146 203 T CA 0.780 62.944 62.100 0.107 0.000 1.091 203 T CB -0.260 68.676 68.868 0.113 0.000 0.892 203 T HN 0.133 nan 8.240 nan 0.000 0.533 204 V N 1.597 121.579 119.914 0.114 0.000 2.594 204 V HA -0.150 3.966 4.120 -0.006 0.000 0.253 204 V C 2.034 178.238 176.094 0.183 0.000 1.069 204 V CA 2.173 64.537 62.300 0.107 0.000 1.082 204 V CB -0.601 31.235 31.823 0.022 0.000 0.680 204 V HN 0.436 nan 8.190 nan 0.000 0.469 205 D N -0.220 120.302 120.400 0.203 0.000 2.183 205 D HA -0.047 4.590 4.640 -0.006 0.000 0.203 205 D C 2.038 178.453 176.300 0.191 0.000 0.969 205 D CA 0.915 55.046 54.000 0.218 0.000 0.842 205 D CB -0.043 40.948 40.800 0.318 0.000 0.957 205 D HN 0.369 nan 8.370 nan 0.000 0.484 206 I N 0.386 121.086 120.570 0.216 0.000 2.394 206 I HA -0.196 3.970 4.170 -0.006 0.000 0.251 206 I C 2.286 178.510 176.117 0.178 0.000 1.136 206 I CA 0.594 61.993 61.300 0.165 0.000 1.425 206 I CB -0.882 37.214 38.000 0.160 0.000 1.079 206 I HN 0.282 nan 8.210 nan 0.000 0.425 207 W N 2.058 123.403 121.300 0.075 0.000 2.358 207 W HA -0.214 4.443 4.660 -0.005 0.000 0.303 207 W C 2.450 179.043 176.519 0.123 0.000 1.208 207 W CA 1.704 59.102 57.345 0.088 0.000 1.274 207 W CB -0.237 29.256 29.460 0.054 0.000 1.138 207 W HN 0.089 nan 8.180 nan 0.000 0.515 208 S N 0.930 116.815 115.700 0.310 0.000 2.368 208 S HA -0.196 4.270 4.470 -0.006 0.000 0.225 208 S C 1.859 176.515 174.600 0.093 0.000 1.030 208 S CA 1.783 60.127 58.200 0.240 0.000 0.999 208 S CB -0.837 62.478 63.200 0.191 0.000 0.844 208 S HN 0.133 nan 8.310 nan 0.000 0.459 209 V N 1.864 121.799 119.914 0.034 0.000 2.332 209 V HA -0.164 3.952 4.120 -0.006 0.000 0.248 209 V C 2.648 178.724 176.094 -0.029 0.000 1.055 209 V CA 1.925 64.216 62.300 -0.015 0.000 1.038 209 V CB -1.609 30.202 31.823 -0.019 0.000 0.651 209 V HN 0.591 nan 8.190 nan 0.000 0.450 210 G N -1.082 107.674 108.800 -0.073 0.000 2.418 210 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.217 210 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.217 210 G C 1.719 176.538 174.900 -0.135 0.000 1.158 210 G CA 1.351 46.364 45.100 -0.144 0.000 0.771 210 G HN 0.545 nan 8.290 nan 0.000 0.545 211 C N 0.264 119.503 119.300 -0.102 0.000 2.425 211 C HA 0.090 4.546 4.460 -0.006 0.000 0.277 211 C C 2.829 177.914 174.990 0.157 0.000 1.280 211 C CA 0.337 59.369 59.018 0.023 0.000 1.744 211 C CB -0.941 26.911 27.740 0.187 0.000 1.989 211 C HN 0.464 nan 8.230 nan 0.000 0.491 212 I N 0.557 121.223 120.570 0.160 0.000 2.163 212 I HA -0.256 3.911 4.170 -0.006 0.000 0.240 212 I C 2.662 178.800 176.117 0.036 0.000 1.081 212 I CA 1.725 63.081 61.300 0.092 0.000 1.353 212 I CB -0.498 37.475 38.000 -0.045 0.000 1.054 212 I HN 0.346 nan 8.210 nan 0.000 0.407 213 M N 1.024 120.622 119.600 -0.003 0.000 2.108 213 M HA -0.230 4.247 4.480 -0.006 0.000 0.261 213 M C 2.369 178.637 176.300 -0.053 0.000 1.066 213 M CA 2.252 57.541 55.300 -0.018 0.000 1.107 213 M CB -0.154 32.422 32.600 -0.041 0.000 1.356 213 M HN 0.238 nan 8.290 nan 0.000 0.406 214 A N 0.068 122.837 122.820 -0.084 0.000 1.877 214 A HA -0.251 4.066 4.320 -0.006 0.000 0.216 214 A C 2.003 179.624 177.584 0.061 0.000 1.186 214 A CA 2.103 54.126 52.037 -0.023 0.000 0.620 214 A CB -1.008 18.006 19.000 0.023 0.000 0.822 214 A HN 0.738 nan 8.150 nan 0.000 0.443 215 E N -0.275 119.945 120.200 0.034 0.000 2.153 215 E HA -0.127 4.219 4.350 -0.006 0.000 0.194 215 E C 1.797 178.419 176.600 0.036 0.000 0.988 215 E CA 0.865 57.285 56.400 0.034 0.000 0.811 215 E CB -0.169 29.591 29.700 0.101 0.000 0.746 215 E HN 0.655 nan 8.360 nan 0.000 0.466 216 L N 0.260 121.507 121.223 0.040 0.000 2.291 216 L HA -0.090 4.246 4.340 -0.006 0.000 0.214 216 L C 2.143 179.042 176.870 0.049 0.000 1.120 216 L CA 0.445 55.310 54.840 0.042 0.000 0.799 216 L CB -0.085 42.004 42.059 0.050 0.000 0.925 216 L HN 0.235 nan 8.230 nan 0.000 0.446 217 L N -0.961 120.291 121.223 0.048 0.000 2.354 217 L HA -0.019 4.317 4.340 -0.006 0.000 0.212 217 L C 2.356 179.259 176.870 0.056 0.000 1.091 217 L CA 1.155 56.030 54.840 0.059 0.000 0.828 217 L CB -0.243 41.844 42.059 0.046 0.000 0.973 217 L HN 0.316 nan 8.230 nan 0.000 0.461 218 T N -5.077 109.502 114.554 0.041 0.000 3.001 218 T HA 0.260 4.607 4.350 -0.006 0.000 0.251 218 T C 1.527 176.207 174.700 -0.033 0.000 1.040 218 T CA 0.497 62.589 62.100 -0.014 0.000 0.985 218 T CB 0.843 69.665 68.868 -0.077 0.000 1.011 218 T HN 0.332 nan 8.240 nan 0.000 0.509 219 G N 2.660 111.452 108.800 -0.014 0.000 2.184 219 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.264 219 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.264 219 G C 0.134 175.011 174.900 -0.039 0.000 0.975 219 G CA 0.395 45.485 45.100 -0.017 0.000 0.642 219 G HN 1.015 nan 8.290 nan 0.000 0.536 220 R N -0.473 119.983 120.500 -0.073 0.000 2.750 220 R HA 0.673 5.009 4.340 -0.006 0.000 0.281 220 R C -0.514 175.688 176.300 -0.162 0.000 0.972 220 R CA -0.456 55.571 56.100 -0.121 0.000 0.912 220 R CB 0.859 31.065 30.300 -0.157 0.000 1.187 220 R HN 0.012 nan 8.270 nan 0.000 0.464 221 T N 3.377 117.796 114.554 -0.224 0.000 2.871 221 T HA -0.023 4.323 4.350 -0.006 0.000 0.296 221 T C 1.240 175.699 174.700 -0.402 0.000 0.998 221 T CA -0.262 61.644 62.100 -0.323 0.000 1.162 221 T CB 0.564 69.061 68.868 -0.619 0.000 0.947 221 T HN 0.524 nan 8.240 nan 0.000 0.536 222 L N 3.577 124.545 121.223 -0.424 0.000 2.027 222 L HA 0.197 4.533 4.340 -0.006 0.000 0.206 222 L C 0.553 176.951 176.870 -0.787 0.000 1.074 222 L CA 1.729 56.170 54.840 -0.665 0.000 0.745 222 L CB -0.205 41.363 42.059 -0.819 0.000 0.898 222 L HN 0.691 nan 8.230 nan 0.000 0.433 223 F N 1.356 121.155 119.950 -0.252 0.000 2.449 223 F HA 0.360 4.884 4.527 -0.005 0.000 0.329 223 F C -1.993 173.572 175.800 -0.391 0.000 1.245 223 F CA -1.790 56.085 58.000 -0.208 0.000 1.193 223 F CB 0.360 39.336 39.000 -0.040 0.000 1.425 223 F HN 0.037 nan 8.300 nan 0.000 0.544 224 P HA 0.099 nan 4.420 nan 0.000 0.249 224 P C 0.380 177.510 177.300 -0.284 0.000 1.737 224 P CA 0.384 62.935 63.100 -0.915 0.000 1.128 224 P CB 0.466 31.699 31.700 -0.779 0.000 1.942 225 G N 0.994 109.830 108.800 0.060 0.000 2.448 225 G HA2 0.232 4.188 3.960 -0.006 0.000 0.285 225 G HA3 0.232 4.188 3.960 -0.006 0.000 0.285 225 G C 1.018 176.137 174.900 0.364 0.000 1.176 225 G CA -0.194 45.040 45.100 0.225 0.000 0.852 225 G HN 0.289 nan 8.290 nan 0.000 0.530 226 T N -0.341 114.346 114.554 0.220 0.000 2.809 226 T HA 0.010 4.357 4.350 -0.006 0.000 0.260 226 T C 0.656 175.464 174.700 0.180 0.000 1.039 226 T CA 1.700 63.917 62.100 0.196 0.000 1.141 226 T CB -0.303 68.639 68.868 0.124 0.000 0.869 226 T HN 0.725 nan 8.240 nan 0.000 0.437 227 D N -1.507 118.995 120.400 0.172 0.000 2.531 227 D HA 0.324 4.960 4.640 -0.006 0.000 0.244 227 D C 0.436 176.893 176.300 0.263 0.000 1.090 227 D CA -0.737 53.380 54.000 0.194 0.000 0.989 227 D CB 0.214 41.079 40.800 0.108 0.000 1.433 227 D HN -0.013 nan 8.370 nan 0.000 0.492 228 H N -0.112 118.979 119.070 0.035 0.000 2.352 228 H HA 0.007 4.559 4.556 -0.007 0.000 0.299 228 H C 1.673 177.004 175.328 0.004 0.000 1.097 228 H CA 1.400 57.458 56.048 0.016 0.000 1.311 228 H CB -0.389 29.372 29.762 -0.001 0.000 1.377 228 H HN 0.385 nan 8.280 nan 0.000 0.504 229 I N 0.154 120.817 120.570 0.154 0.000 2.163 229 I HA -0.282 3.884 4.170 -0.006 0.000 0.243 229 I C 2.307 178.449 176.117 0.041 0.000 1.085 229 I CA 1.936 63.285 61.300 0.081 0.000 1.347 229 I CB -0.240 37.819 38.000 0.097 0.000 1.044 229 I HN 0.233 nan 8.210 nan 0.000 0.408 230 D N 0.310 120.749 120.400 0.065 0.000 2.117 230 D HA -0.238 4.398 4.640 -0.006 0.000 0.197 230 D C 2.215 178.541 176.300 0.043 0.000 0.987 230 D CA 1.333 55.364 54.000 0.052 0.000 0.829 230 D CB -0.032 40.811 40.800 0.072 0.000 0.961 230 D HN 0.168 nan 8.370 nan 0.000 0.460 231 Q N -0.552 119.285 119.800 0.063 0.000 2.061 231 Q HA -0.138 4.198 4.340 -0.006 0.000 0.204 231 Q C 2.129 178.099 176.000 -0.051 0.000 0.984 231 Q CA 0.777 56.607 55.803 0.046 0.000 0.846 231 Q CB -0.305 28.468 28.738 0.059 0.000 0.902 231 Q HN 0.322 nan 8.270 nan 0.000 0.421 232 L N 1.264 122.439 121.223 -0.081 0.000 2.012 232 L HA -0.199 4.137 4.340 -0.006 0.000 0.210 232 L C 2.195 178.978 176.870 -0.145 0.000 1.073 232 L CA 1.834 56.577 54.840 -0.161 0.000 0.748 232 L CB -0.686 41.273 42.059 -0.167 0.000 0.891 232 L HN 0.138 nan 8.230 nan 0.000 0.431 233 K N -1.304 119.044 120.400 -0.087 0.000 2.147 233 K HA -0.175 4.142 4.320 -0.006 0.000 0.205 233 K C 1.963 178.546 176.600 -0.029 0.000 1.049 233 K CA 0.822 57.073 56.287 -0.060 0.000 0.936 233 K CB -0.193 32.289 32.500 -0.029 0.000 0.722 233 K HN 0.126 nan 8.250 nan 0.000 0.446 234 L N 0.994 122.211 121.223 -0.009 0.000 2.056 234 L HA -0.111 4.226 4.340 -0.006 0.000 0.207 234 L C 2.033 178.932 176.870 0.048 0.000 1.078 234 L CA 1.440 56.321 54.840 0.069 0.000 0.749 234 L CB -0.298 41.847 42.059 0.143 0.000 0.901 234 L HN 0.137 nan 8.230 nan 0.000 0.433 235 I N -1.457 118.981 120.570 -0.220 0.000 2.142 235 I HA -0.303 3.863 4.170 -0.006 0.000 0.240 235 I C 2.134 178.186 176.117 -0.109 0.000 1.078 235 I CA 0.769 61.780 61.300 -0.482 0.000 1.343 235 I CB -0.297 37.375 38.000 -0.547 0.000 1.046 235 I HN 0.171 nan 8.210 nan 0.000 0.405 236 L N 0.461 121.629 121.223 -0.092 0.000 2.127 236 L HA -0.202 4.135 4.340 -0.006 0.000 0.211 236 L C 2.512 179.400 176.870 0.032 0.000 1.089 236 L CA 1.636 56.458 54.840 -0.031 0.000 0.757 236 L CB -1.472 40.550 42.059 -0.062 0.000 0.899 236 L HN 0.248 nan 8.230 nan 0.000 0.434 237 R N -0.863 119.664 120.500 0.045 0.000 2.152 237 R HA -0.170 4.166 4.340 -0.006 0.000 0.232 237 R C 2.097 178.470 176.300 0.122 0.000 1.117 237 R CA 1.102 57.244 56.100 0.070 0.000 0.981 237 R CB -0.004 30.334 30.300 0.063 0.000 0.870 237 R HN 0.256 nan 8.270 nan 0.000 0.451 238 L N -0.492 120.851 121.223 0.201 0.000 2.269 238 L HA 0.038 4.375 4.340 -0.006 0.000 0.200 238 L C 1.746 178.811 176.870 0.324 0.000 1.069 238 L CA 0.988 56.011 54.840 0.305 0.000 0.804 238 L CB 0.342 42.697 42.059 0.494 0.000 0.987 238 L HN 0.066 nan 8.230 nan 0.000 0.468 239 V N -1.865 118.215 119.914 0.276 0.000 3.541 239 V HA 0.556 4.672 4.120 -0.006 0.000 0.267 239 V C 1.008 177.165 176.094 0.104 0.000 1.213 239 V CA 0.153 62.571 62.300 0.196 0.000 1.149 239 V CB -1.505 30.468 31.823 0.249 0.000 0.822 239 V HN 0.591 nan 8.190 nan 0.000 0.462 240 G N 0.138 108.994 108.800 0.094 0.000 2.730 240 G HA2 -0.135 3.822 3.960 -0.006 0.000 0.686 240 G HA3 -0.135 3.822 3.960 -0.006 0.000 0.686 240 G C -0.364 174.559 174.900 0.039 0.000 1.343 240 G CA -0.418 44.717 45.100 0.059 0.000 0.826 240 G HN 0.576 nan 8.290 nan 0.000 0.582 241 T N 3.033 117.606 114.554 0.031 0.000 2.932 241 T HA 0.426 4.772 4.350 -0.006 0.000 0.312 241 T C -1.713 173.008 174.700 0.035 0.000 1.071 241 T CA 0.309 62.424 62.100 0.024 0.000 1.128 241 T CB 0.635 69.517 68.868 0.023 0.000 0.984 241 T HN 0.571 nan 8.240 nan 0.000 0.549 242 P HA 0.240 nan 4.420 nan 0.000 0.267 242 P C 0.400 177.730 177.300 0.050 0.000 1.209 242 P CA -0.100 63.038 63.100 0.064 0.000 0.763 242 P CB 0.305 32.066 31.700 0.101 0.000 0.816 243 G N 2.048 110.876 108.800 0.047 0.000 2.634 243 G HA2 0.315 4.272 3.960 -0.006 0.000 0.255 243 G HA3 0.315 4.272 3.960 -0.006 0.000 0.255 243 G C 1.181 176.099 174.900 0.029 0.000 1.205 243 G CA -0.004 45.116 45.100 0.034 0.000 0.884 243 G HN 0.486 nan 8.290 nan 0.000 0.549 244 A N -0.144 122.689 122.820 0.021 0.000 1.892 244 A HA -0.152 4.165 4.320 -0.006 0.000 0.218 244 A C 2.162 179.752 177.584 0.011 0.000 1.188 244 A CA 2.454 54.499 52.037 0.014 0.000 0.631 244 A CB -0.731 18.275 19.000 0.010 0.000 0.822 244 A HN 0.732 nan 8.150 nan 0.000 0.447 245 E N -0.200 120.008 120.200 0.014 0.000 2.070 245 E HA -0.196 4.150 4.350 -0.006 0.000 0.197 245 E C 1.873 178.481 176.600 0.013 0.000 1.004 245 E CA 1.520 57.928 56.400 0.013 0.000 0.805 245 E CB -0.333 29.379 29.700 0.019 0.000 0.744 245 E HN 0.553 nan 8.360 nan 0.000 0.451 246 L N -0.416 120.824 121.223 0.028 0.000 2.072 246 L HA -0.141 4.196 4.340 -0.006 0.000 0.205 246 L C 1.983 178.852 176.870 -0.002 0.000 1.079 246 L CA 0.814 55.677 54.840 0.038 0.000 0.752 246 L CB -0.232 41.882 42.059 0.090 0.000 0.906 246 L HN 0.269 nan 8.230 nan 0.000 0.436 247 L N 0.646 121.872 121.223 0.004 0.000 2.081 247 L HA -0.255 4.081 4.340 -0.006 0.000 0.212 247 L C 2.515 179.353 176.870 -0.054 0.000 1.080 247 L CA 1.983 56.810 54.840 -0.021 0.000 0.754 247 L CB -0.927 41.132 42.059 0.001 0.000 0.893 247 L HN 0.373 nan 8.230 nan 0.000 0.433 248 K N -0.860 119.517 120.400 -0.039 0.000 2.555 248 K HA -0.117 4.199 4.320 -0.006 0.000 0.193 248 K C 1.463 178.024 176.600 -0.065 0.000 1.032 248 K CA 1.024 57.284 56.287 -0.044 0.000 1.004 248 K CB -0.131 32.353 32.500 -0.026 0.000 0.804 248 K HN 0.155 nan 8.250 nan 0.000 0.496 249 K N 0.792 121.138 120.400 -0.090 0.000 2.358 249 K HA 0.292 4.608 4.320 -0.006 0.000 0.200 249 K C -0.359 176.117 176.600 -0.206 0.000 1.030 249 K CA -0.172 56.049 56.287 -0.111 0.000 1.097 249 K CB 0.570 33.024 32.500 -0.076 0.000 0.862 249 K HN 0.121 nan 8.250 nan 0.000 0.534 250 I N 1.726 122.141 120.570 -0.258 0.000 2.297 250 I HA 0.007 4.173 4.170 -0.006 0.000 0.291 250 I C 1.332 177.304 176.117 -0.241 0.000 1.033 250 I CA -0.300 60.766 61.300 -0.390 0.000 1.253 250 I CB 1.601 39.334 38.000 -0.445 0.000 1.396 250 I HN 0.109 nan 8.210 nan 0.000 0.476 251 S N 3.130 118.696 115.700 -0.222 0.000 2.355 251 S HA -0.112 4.355 4.470 -0.006 0.000 0.222 251 S C 1.241 175.767 174.600 -0.123 0.000 1.031 251 S CA 0.333 58.448 58.200 -0.141 0.000 0.993 251 S CB -0.129 63.000 63.200 -0.118 0.000 0.859 251 S HN 0.614 nan 8.310 nan 0.000 0.453 252 S N 1.151 116.764 115.700 -0.145 0.000 2.533 252 S HA 0.166 4.632 4.470 -0.006 0.000 0.282 252 S C 0.900 175.462 174.600 -0.064 0.000 1.304 252 S CA -0.323 57.822 58.200 -0.092 0.000 1.063 252 S CB 0.970 64.123 63.200 -0.079 0.000 0.881 252 S HN 0.455 nan 8.310 nan 0.000 0.493 253 E N 3.396 123.574 120.200 -0.037 0.000 2.112 253 E HA -0.062 4.284 4.350 -0.006 0.000 0.190 253 E C 2.132 178.738 176.600 0.011 0.000 0.979 253 E CA 1.764 58.154 56.400 -0.017 0.000 0.814 253 E CB -0.410 29.282 29.700 -0.014 0.000 0.762 253 E HN 0.766 nan 8.360 nan 0.000 0.460 254 S N -0.127 115.580 115.700 0.012 0.000 2.402 254 S HA -0.029 4.437 4.470 -0.006 0.000 0.229 254 S C 2.189 176.845 174.600 0.094 0.000 1.021 254 S CA 0.922 59.142 58.200 0.032 0.000 0.974 254 S CB -0.335 62.864 63.200 -0.002 0.000 0.800 254 S HN 0.311 nan 8.310 nan 0.000 0.484 255 A N 2.169 125.043 122.820 0.090 0.000 1.898 255 A HA 0.047 4.363 4.320 -0.006 0.000 0.216 255 A C 2.329 180.033 177.584 0.199 0.000 1.181 255 A CA 1.371 53.520 52.037 0.187 0.000 0.620 255 A CB -0.690 18.363 19.000 0.088 0.000 0.819 255 A HN 0.534 nan 8.150 nan 0.000 0.442 256 R N -0.031 120.518 120.500 0.081 0.000 2.073 256 R HA -0.119 4.218 4.340 -0.006 0.000 0.234 256 R C 1.987 178.348 176.300 0.102 0.000 1.134 256 R CA 1.931 58.070 56.100 0.065 0.000 0.952 256 R CB -0.372 29.930 30.300 0.004 0.000 0.850 256 R HN 0.744 nan 8.270 nan 0.000 0.433 257 N N -1.132 117.631 118.700 0.105 0.000 2.142 257 N HA -0.203 4.533 4.740 -0.006 0.000 0.186 257 N C 1.469 177.084 175.510 0.174 0.000 1.023 257 N CA 0.922 54.038 53.050 0.111 0.000 0.852 257 N CB -0.182 38.358 38.487 0.090 0.000 0.998 257 N HN 0.166 nan 8.380 nan 0.000 0.424 258 Y N 1.987 122.322 120.300 0.059 0.000 2.128 258 Y HA -0.134 4.412 4.550 -0.007 0.000 0.284 258 Y C 2.189 178.131 175.900 0.070 0.000 1.154 258 Y CA 0.947 59.084 58.100 0.062 0.000 1.149 258 Y CB -0.490 38.015 38.460 0.074 0.000 0.976 258 Y HN 0.069 nan 8.280 nan 0.000 0.505 259 I N 0.580 121.194 120.570 0.073 0.000 2.361 259 I HA -0.303 3.864 4.170 -0.006 0.000 0.251 259 I C 1.881 177.980 176.117 -0.030 0.000 1.133 259 I CA 1.667 62.954 61.300 -0.021 0.000 1.413 259 I CB -0.713 37.402 38.000 0.192 0.000 1.073 259 I HN 0.459 nan 8.210 nan 0.000 0.424 260 Q N -0.297 119.517 119.800 0.023 0.000 2.096 260 Q HA -0.125 4.211 4.340 -0.006 0.000 0.197 260 Q C 2.219 178.217 176.000 -0.003 0.000 0.964 260 Q CA 1.787 57.600 55.803 0.017 0.000 0.838 260 Q CB -0.123 28.638 28.738 0.038 0.000 0.906 260 Q HN 0.572 nan 8.270 nan 0.000 0.444 261 S N 0.328 116.034 115.700 0.011 0.000 2.469 261 S HA -0.059 4.407 4.470 -0.006 0.000 0.238 261 S C 1.670 176.245 174.600 -0.042 0.000 0.998 261 S CA 0.697 58.907 58.200 0.016 0.000 0.957 261 S CB -0.172 63.082 63.200 0.090 0.000 0.764 261 S HN 0.302 nan 8.310 nan 0.000 0.514 262 L N 0.317 121.460 121.223 -0.133 0.000 2.567 262 L HA 0.375 4.712 4.340 -0.006 0.000 0.225 262 L C 1.942 178.753 176.870 -0.099 0.000 1.119 262 L CA 0.501 55.239 54.840 -0.171 0.000 0.871 262 L CB -0.173 41.684 42.059 -0.336 0.000 1.036 262 L HN 0.431 nan 8.230 nan 0.000 0.459 263 A N -1.056 121.726 122.820 -0.063 0.000 2.708 263 A HA 0.171 4.487 4.320 -0.006 0.000 0.293 263 A C 1.266 178.844 177.584 -0.010 0.000 1.303 263 A CA -0.239 51.779 52.037 -0.032 0.000 0.949 263 A CB 0.010 18.998 19.000 -0.020 0.000 1.121 263 A HN 0.143 nan 8.150 nan 0.000 0.542 264 Q N -0.396 119.398 119.800 -0.010 0.000 2.425 264 Q HA 0.211 4.547 4.340 -0.006 0.000 0.204 264 Q C 0.487 176.490 176.000 0.005 0.000 0.933 264 Q CA 0.446 56.251 55.803 0.002 0.000 0.939 264 Q CB -0.151 28.591 28.738 0.006 0.000 1.044 264 Q HN 0.723 nan 8.270 nan 0.000 0.513 265 M N 1.508 121.110 119.600 0.004 0.000 2.240 265 M HA 0.148 4.625 4.480 -0.006 0.000 0.333 265 M C -1.965 174.343 176.300 0.013 0.000 1.110 265 M CA -1.515 53.790 55.300 0.008 0.000 1.173 265 M CB 0.076 32.681 32.600 0.009 0.000 1.458 265 M HN -0.246 nan 8.290 nan 0.000 0.458 266 P HA 0.029 nan 4.420 nan 0.000 0.266 266 P C -0.813 176.500 177.300 0.022 0.000 1.215 266 P CA 0.032 63.141 63.100 0.015 0.000 0.763 266 P CB 0.347 32.053 31.700 0.010 0.000 0.806 267 K N 3.810 124.226 120.400 0.027 0.000 2.455 267 K HA 0.156 4.473 4.320 -0.006 0.000 0.269 267 K C -0.227 176.398 176.600 0.040 0.000 0.972 267 K CA 1.021 57.332 56.287 0.040 0.000 0.938 267 K CB 0.135 32.659 32.500 0.041 0.000 0.931 267 K HN 0.403 nan 8.250 nan 0.000 0.507 268 M N 3.372 123.007 119.600 0.060 0.000 2.386 268 M HA 0.242 4.718 4.480 -0.006 0.000 0.293 268 M C -0.736 175.617 176.300 0.087 0.000 1.120 268 M CA -1.027 54.304 55.300 0.051 0.000 0.909 268 M CB 1.997 34.620 32.600 0.037 0.000 1.661 268 M HN 0.761 nan 8.290 nan 0.000 0.452 269 N N 1.512 120.254 118.700 0.070 0.000 2.518 269 N HA 0.171 4.908 4.740 -0.006 0.000 0.283 269 N C 0.072 175.675 175.510 0.154 0.000 1.119 269 N CA -0.266 52.854 53.050 0.118 0.000 0.983 269 N CB 1.563 40.099 38.487 0.081 0.000 1.139 269 N HN 0.534 nan 8.380 nan 0.000 0.465 270 F N 2.121 122.097 119.950 0.043 0.000 2.046 270 F HA -0.163 4.361 4.527 -0.006 0.000 0.297 270 F C 2.563 178.413 175.800 0.083 0.000 1.123 270 F CA 2.245 60.297 58.000 0.087 0.000 1.199 270 F CB -0.815 38.265 39.000 0.134 0.000 0.972 270 F HN 0.749 nan 8.300 nan 0.000 0.474 271 A N 0.116 123.091 122.820 0.258 0.000 1.915 271 A HA -0.374 3.942 4.320 -0.006 0.000 0.220 271 A C 2.281 179.875 177.584 0.018 0.000 1.198 271 A CA 2.300 54.424 52.037 0.144 0.000 0.647 271 A CB -1.500 17.567 19.000 0.111 0.000 0.825 271 A HN 0.625 nan 8.150 nan 0.000 0.456 272 N N 0.020 118.703 118.700 -0.028 0.000 2.094 272 N HA -0.160 4.577 4.740 -0.006 0.000 0.191 272 N C 1.664 177.045 175.510 -0.214 0.000 1.023 272 N CA 2.116 55.111 53.050 -0.092 0.000 0.857 272 N CB -0.210 38.231 38.487 -0.077 0.000 1.013 272 N HN 0.283 nan 8.380 nan 0.000 0.426 273 V N 0.154 119.838 119.914 -0.383 0.000 2.490 273 V HA -0.154 3.962 4.120 -0.006 0.000 0.250 273 V C 0.955 176.489 176.094 -0.932 0.000 1.061 273 V CA 1.390 63.245 62.300 -0.743 0.000 1.064 273 V CB -0.592 30.551 31.823 -1.133 0.000 0.670 273 V HN 0.246 nan 8.190 nan 0.000 0.461 274 F N -1.016 118.799 119.950 -0.225 0.000 2.772 274 F HA 0.440 4.963 4.527 -0.007 0.000 0.302 274 F C 0.739 176.472 175.800 -0.111 0.000 1.136 274 F CA -0.465 57.424 58.000 -0.186 0.000 1.322 274 F CB -0.131 38.734 39.000 -0.225 0.000 0.967 274 F HN -0.050 nan 8.300 nan 0.000 0.513 275 I N 1.037 121.597 120.570 -0.017 0.000 2.775 275 I HA 0.013 4.180 4.170 -0.006 0.000 0.290 275 I C 1.526 177.648 176.117 0.009 0.000 1.203 275 I CA 1.427 62.726 61.300 -0.002 0.000 1.433 275 I CB 0.206 38.186 38.000 -0.033 0.000 1.354 275 I HN 0.594 nan 8.210 nan 0.000 0.579 276 G N 4.053 112.863 108.800 0.018 0.000 2.299 276 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.237 276 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.237 276 G C 0.480 175.397 174.900 0.029 0.000 1.027 276 G CA 0.011 45.122 45.100 0.018 0.000 0.619 276 G HN 1.011 nan 8.290 nan 0.000 0.513 277 A N 0.352 123.197 122.820 0.041 0.000 2.406 277 A HA 0.514 4.831 4.320 -0.006 0.000 0.243 277 A C 0.757 178.351 177.584 0.017 0.000 1.082 277 A CA 0.622 52.679 52.037 0.033 0.000 0.786 277 A CB 0.134 19.154 19.000 0.033 0.000 1.029 277 A HN 1.017 nan 8.150 nan 0.000 0.495 278 N N 1.875 120.586 118.700 0.018 0.000 2.411 278 N HA 0.003 4.739 4.740 -0.006 0.000 0.261 278 N C -1.292 174.206 175.510 -0.020 0.000 1.248 278 N CA -1.359 51.709 53.050 0.031 0.000 0.885 278 N CB 0.753 39.308 38.487 0.113 0.000 1.062 278 N HN 0.309 nan 8.380 nan 0.000 0.471 279 P HA -0.183 nan 4.420 nan 0.000 0.217 279 P C 1.584 178.869 177.300 -0.024 0.000 1.148 279 P CA 1.200 64.298 63.100 -0.004 0.000 0.828 279 P CB 0.326 32.035 31.700 0.016 0.000 0.783 280 L N -0.737 120.484 121.223 -0.005 0.000 2.093 280 L HA -0.120 4.216 4.340 -0.006 0.000 0.208 280 L C 2.793 179.533 176.870 -0.217 0.000 1.085 280 L CA 1.478 56.336 54.840 0.030 0.000 0.755 280 L CB -1.105 41.055 42.059 0.168 0.000 0.904 280 L HN -0.039 nan 8.230 nan 0.000 0.435 281 A N 0.145 122.649 122.820 -0.528 0.000 1.930 281 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 281 A C 2.302 179.549 177.584 -0.562 0.000 1.175 281 A CA 1.794 53.240 52.037 -0.985 0.000 0.627 281 A CB -0.811 17.666 19.000 -0.871 0.000 0.815 281 A HN 0.329 nan 8.150 nan 0.000 0.443 282 V N -1.495 118.223 119.914 -0.326 0.000 2.548 282 V HA -0.173 3.944 4.120 -0.006 0.000 0.249 282 V C 1.926 177.951 176.094 -0.114 0.000 1.055 282 V CA 2.579 64.749 62.300 -0.216 0.000 1.065 282 V CB -0.906 30.895 31.823 -0.036 0.000 0.681 282 V HN 0.501 nan 8.190 nan 0.000 0.462 283 D N 0.417 120.755 120.400 -0.102 0.000 2.097 283 D HA -0.194 4.442 4.640 -0.006 0.000 0.195 283 D C 1.922 178.141 176.300 -0.134 0.000 0.989 283 D CA 1.764 55.743 54.000 -0.035 0.000 0.827 283 D CB -0.213 40.638 40.800 0.085 0.000 0.966 283 D HN 0.416 nan 8.370 nan 0.000 0.456 284 L N 0.220 121.226 121.223 -0.361 0.000 2.046 284 L HA -0.042 4.294 4.340 -0.006 0.000 0.208 284 L C 2.180 178.878 176.870 -0.286 0.000 1.077 284 L CA 1.443 55.959 54.840 -0.540 0.000 0.747 284 L CB -0.619 40.964 42.059 -0.793 0.000 0.896 284 L HN 0.194 nan 8.230 nan 0.000 0.432 285 L N -0.605 120.455 121.223 -0.272 0.000 2.043 285 L HA -0.264 4.072 4.340 -0.006 0.000 0.212 285 L C 2.475 179.336 176.870 -0.016 0.000 1.075 285 L CA 1.679 56.422 54.840 -0.161 0.000 0.752 285 L CB -0.560 41.312 42.059 -0.312 0.000 0.891 285 L HN 0.382 nan 8.230 nan 0.000 0.432 286 E N -0.291 119.870 120.200 -0.065 0.000 2.268 286 E HA -0.186 4.160 4.350 -0.006 0.000 0.195 286 E C 1.900 178.388 176.600 -0.186 0.000 0.995 286 E CA 0.750 56.975 56.400 -0.291 0.000 0.836 286 E CB 0.108 29.660 29.700 -0.246 0.000 0.763 286 E HN 0.445 nan 8.360 nan 0.000 0.491 287 K N -0.390 119.943 120.400 -0.111 0.000 2.379 287 K HA 0.129 4.446 4.320 -0.006 0.000 0.194 287 K C 1.752 178.339 176.600 -0.023 0.000 1.031 287 K CA 0.382 56.636 56.287 -0.054 0.000 1.037 287 K CB 0.319 32.799 32.500 -0.033 0.000 0.824 287 K HN 0.095 nan 8.250 nan 0.000 0.516 288 M N 0.077 119.650 119.600 -0.045 0.000 2.556 288 M HA 0.080 4.557 4.480 -0.006 0.000 0.264 288 M C 0.651 176.954 176.300 0.004 0.000 1.163 288 M CA 0.717 56.012 55.300 -0.009 0.000 1.186 288 M CB 0.348 32.919 32.600 -0.049 0.000 1.321 288 M HN -0.042 nan 8.290 nan 0.000 0.485 289 L N 2.113 123.289 121.223 -0.078 0.000 2.583 289 L HA 0.216 4.552 4.340 -0.006 0.000 0.239 289 L C -0.843 176.084 176.870 0.095 0.000 1.347 289 L CA -0.553 54.194 54.840 -0.154 0.000 1.246 289 L CB -0.583 41.416 42.059 -0.101 0.000 1.496 289 L HN -0.035 nan 8.230 nan 0.000 0.413 290 V N 1.052 121.113 119.914 0.246 0.000 2.398 290 V HA 0.095 4.211 4.120 -0.006 0.000 0.286 290 V C 0.986 177.261 176.094 0.302 0.000 1.026 290 V CA -0.566 61.854 62.300 0.200 0.000 0.868 290 V CB 2.335 34.221 31.823 0.106 0.000 0.982 290 V HN 0.383 nan 8.190 nan 0.000 0.443 291 L N 3.010 124.358 121.223 0.208 0.000 1.990 291 L HA -0.054 4.282 4.340 -0.006 0.000 0.213 291 L C 1.318 178.231 176.870 0.072 0.000 1.072 291 L CA 1.852 56.742 54.840 0.083 0.000 0.755 291 L CB -0.374 41.716 42.059 0.051 0.000 0.889 291 L HN 0.820 nan 8.230 nan 0.000 0.432 292 D N -0.982 119.485 120.400 0.111 0.000 2.342 292 D HA -0.013 4.623 4.640 -0.006 0.000 0.260 292 D C 1.487 177.862 176.300 0.124 0.000 1.278 292 D CA 0.780 54.857 54.000 0.129 0.000 0.910 292 D CB 0.971 41.832 40.800 0.103 0.000 1.079 292 D HN 0.424 nan 8.370 nan 0.000 0.496 293 S N 2.846 118.628 115.700 0.136 0.000 2.419 293 S HA -0.220 4.246 4.470 -0.006 0.000 0.235 293 S C 1.260 175.925 174.600 0.107 0.000 1.019 293 S CA 0.863 59.139 58.200 0.127 0.000 0.982 293 S CB 0.014 63.294 63.200 0.133 0.000 0.789 293 S HN 0.410 nan 8.310 nan 0.000 0.490 294 D N 1.597 122.055 120.400 0.097 0.000 2.218 294 D HA 0.012 4.648 4.640 -0.006 0.000 0.204 294 D C 1.575 177.913 176.300 0.065 0.000 0.976 294 D CA 0.942 54.984 54.000 0.070 0.000 0.853 294 D CB -0.075 40.759 40.800 0.057 0.000 0.939 294 D HN 0.365 nan 8.370 nan 0.000 0.481 295 K N 0.314 120.757 120.400 0.072 0.000 2.374 295 K HA 0.122 4.439 4.320 -0.006 0.000 0.196 295 K C 0.614 177.256 176.600 0.070 0.000 1.023 295 K CA -0.236 56.088 56.287 0.062 0.000 1.103 295 K CB 0.695 33.227 32.500 0.054 0.000 0.848 295 K HN 0.065 nan 8.250 nan 0.000 0.528 296 R N 1.352 121.905 120.500 0.089 0.000 2.438 296 R HA 0.205 4.541 4.340 -0.006 0.000 0.287 296 R C 0.121 176.473 176.300 0.086 0.000 1.077 296 R CA -0.186 55.976 56.100 0.103 0.000 1.034 296 R CB 0.438 30.825 30.300 0.144 0.000 0.993 296 R HN 0.077 nan 8.270 nan 0.000 0.459 297 I N 3.144 123.760 120.570 0.076 0.000 2.754 297 I HA -0.015 4.152 4.170 -0.006 0.000 0.285 297 I C 0.521 176.690 176.117 0.088 0.000 1.166 297 I CA 0.283 61.628 61.300 0.075 0.000 1.417 297 I CB 0.960 38.999 38.000 0.065 0.000 1.382 297 I HN 0.776 nan 8.210 nan 0.000 0.588 298 T N 3.626 118.233 114.554 0.088 0.000 2.881 298 T HA 0.462 4.808 4.350 -0.006 0.000 0.278 298 T C 1.051 175.809 174.700 0.097 0.000 0.982 298 T CA -0.157 62.005 62.100 0.102 0.000 0.989 298 T CB 1.615 70.538 68.868 0.092 0.000 1.058 298 T HN 0.716 nan 8.240 nan 0.000 0.529 299 A N 1.205 124.091 122.820 0.110 0.000 1.883 299 A HA 0.132 4.449 4.320 -0.006 0.000 0.217 299 A C 2.684 180.286 177.584 0.030 0.000 1.186 299 A CA 2.135 54.196 52.037 0.041 0.000 0.624 299 A CB -1.661 17.334 19.000 -0.010 0.000 0.822 299 A HN 1.309 nan 8.150 nan 0.000 0.444 300 A N -0.590 122.264 122.820 0.056 0.000 1.892 300 A HA -0.276 4.040 4.320 -0.006 0.000 0.218 300 A C 2.144 179.767 177.584 0.065 0.000 1.188 300 A CA 1.919 53.992 52.037 0.061 0.000 0.631 300 A CB -0.730 18.315 19.000 0.075 0.000 0.822 300 A HN 0.689 nan 8.150 nan 0.000 0.447 301 Q N -0.702 119.143 119.800 0.076 0.000 2.079 301 Q HA -0.052 4.285 4.340 -0.006 0.000 0.200 301 Q C 2.428 178.494 176.000 0.110 0.000 0.974 301 Q CA 1.286 57.140 55.803 0.085 0.000 0.840 301 Q CB -0.443 28.348 28.738 0.088 0.000 0.898 301 Q HN 0.675 nan 8.270 nan 0.000 0.430 302 A N 1.304 124.196 122.820 0.121 0.000 1.917 302 A HA -0.193 4.123 4.320 -0.006 0.000 0.219 302 A C 2.106 179.857 177.584 0.278 0.000 1.182 302 A CA 1.284 53.441 52.037 0.200 0.000 0.633 302 A CB -0.824 18.270 19.000 0.157 0.000 0.819 302 A HN 0.317 nan 8.150 nan 0.000 0.448 303 L N -1.119 120.159 121.223 0.091 0.000 2.187 303 L HA -0.211 4.125 4.340 -0.006 0.000 0.213 303 L C 2.811 179.535 176.870 -0.243 0.000 1.100 303 L CA 1.042 55.891 54.840 0.015 0.000 0.765 303 L CB -0.386 41.671 42.059 -0.003 0.000 0.904 303 L HN 0.457 nan 8.230 nan 0.000 0.437 304 A N -1.864 120.803 122.820 -0.253 0.000 2.178 304 A HA -0.072 4.244 4.320 -0.006 0.000 0.211 304 A C 0.838 178.421 177.584 -0.002 0.000 1.157 304 A CA -0.083 51.732 52.037 -0.370 0.000 0.780 304 A CB -0.650 18.293 19.000 -0.095 0.000 0.828 304 A HN 0.420 nan 8.150 nan 0.000 0.476 305 H N -0.398 118.720 119.070 0.080 0.000 3.038 305 H HA 0.258 4.810 4.556 -0.006 0.000 0.338 305 H C 1.400 176.783 175.328 0.090 0.000 1.041 305 H CA 0.387 56.497 56.048 0.103 0.000 1.394 305 H CB 0.841 30.685 29.762 0.137 0.000 1.357 305 H HN 0.170 nan 8.280 nan 0.000 0.600 306 A N 4.571 127.154 122.820 -0.396 0.000 2.131 306 A HA -0.230 4.086 4.320 -0.006 0.000 0.220 306 A C 1.860 179.437 177.584 -0.010 0.000 1.158 306 A CA 1.402 53.337 52.037 -0.169 0.000 0.665 306 A CB -0.954 17.914 19.000 -0.220 0.000 0.795 306 A HN 0.895 nan 8.150 nan 0.000 0.460 307 Y N -0.717 119.563 120.300 -0.033 0.000 2.421 307 Y HA -0.053 4.493 4.550 -0.006 0.000 0.292 307 Y C 0.825 176.552 175.900 -0.289 0.000 1.136 307 Y CA 0.835 58.826 58.100 -0.181 0.000 1.255 307 Y CB -0.256 37.998 38.460 -0.342 0.000 0.991 307 Y HN 0.320 nan 8.280 nan 0.000 0.552 308 F N -1.055 118.993 119.950 0.163 0.000 2.750 308 F HA 0.378 4.901 4.527 -0.006 0.000 0.297 308 F C 1.878 177.714 175.800 0.060 0.000 1.138 308 F CA 0.059 58.110 58.000 0.085 0.000 1.346 308 F CB -0.264 38.865 39.000 0.214 0.000 0.965 308 F HN 0.051 nan 8.300 nan 0.000 0.514 309 A N 0.821 123.712 122.820 0.118 0.000 1.908 309 A HA -0.261 4.056 4.320 -0.006 0.000 0.218 309 A C 2.217 179.787 177.584 -0.023 0.000 1.181 309 A CA 1.889 53.968 52.037 0.070 0.000 0.627 309 A CB -0.632 18.374 19.000 0.010 0.000 0.818 309 A HN 0.607 nan 8.150 nan 0.000 0.445 310 Q N -2.689 117.019 119.800 -0.154 0.000 2.482 310 Q HA 0.021 4.358 4.340 -0.006 0.000 0.209 310 Q C 0.774 176.411 176.000 -0.606 0.000 0.961 310 Q CA 1.138 56.713 55.803 -0.379 0.000 0.945 310 Q CB -0.312 28.120 28.738 -0.511 0.000 1.012 310 Q HN 0.810 nan 8.270 nan 0.000 0.515 311 Y N -1.592 118.609 120.300 -0.165 0.000 2.476 311 Y HA 0.161 4.707 4.550 -0.006 0.000 0.274 311 Y C 0.455 176.113 175.900 -0.404 0.000 1.120 311 Y CA -0.850 57.015 58.100 -0.392 0.000 1.214 311 Y CB 0.431 38.441 38.460 -0.750 0.000 1.285 311 Y HN 0.219 nan 8.280 nan 0.000 0.520 312 H N 2.032 121.040 119.070 -0.103 0.000 2.928 312 H HA 0.186 4.739 4.556 -0.006 0.000 0.338 312 H C -0.892 174.498 175.328 0.103 0.000 1.047 312 H CA 0.325 56.437 56.048 0.107 0.000 1.435 312 H CB 0.417 30.294 29.762 0.191 0.000 1.428 312 H HN 0.092 nan 8.280 nan 0.000 0.590 313 D N 5.656 125.950 120.400 -0.178 0.000 2.319 313 D HA 0.169 4.806 4.640 -0.006 0.000 0.237 313 D C -2.296 173.887 176.300 -0.196 0.000 1.353 313 D CA -1.743 52.125 54.000 -0.220 0.000 0.992 313 D CB 1.459 42.250 40.800 -0.014 0.000 1.368 313 D HN 0.318 nan 8.370 nan 0.000 0.564 314 P HA -0.050 nan 4.420 nan 0.000 0.222 314 P C 0.297 177.602 177.300 0.008 0.000 1.142 314 P CA 0.892 63.949 63.100 -0.072 0.000 0.788 314 P CB 0.428 32.094 31.700 -0.056 0.000 0.767 315 D N -2.092 118.301 120.400 -0.010 0.000 2.360 315 D HA -0.008 4.628 4.640 -0.006 0.000 0.210 315 D C 0.432 176.751 176.300 0.032 0.000 1.047 315 D CA 0.719 54.728 54.000 0.015 0.000 0.854 315 D CB -0.060 40.741 40.800 0.002 0.000 0.936 315 D HN 0.140 nan 8.370 nan 0.000 0.514 316 D N 0.368 120.798 120.400 0.049 0.000 2.895 316 D HA 0.087 4.724 4.640 -0.006 0.000 0.350 316 D C -0.674 175.684 176.300 0.096 0.000 1.389 316 D CA -0.103 53.933 54.000 0.060 0.000 0.812 316 D CB 0.064 40.900 40.800 0.060 0.000 1.164 316 D HN -0.118 nan 8.370 nan 0.000 0.455 317 E N 1.545 121.814 120.200 0.115 0.000 3.935 317 E HA 0.201 4.548 4.350 -0.006 0.000 0.226 317 E C -2.380 174.320 176.600 0.168 0.000 1.220 317 E CA -1.498 54.992 56.400 0.150 0.000 1.226 317 E CB 1.216 31.018 29.700 0.171 0.000 1.237 317 E HN 0.288 nan 8.360 nan 0.000 0.417 318 P HA -0.022 nan 4.420 nan 0.000 0.269 318 P C 0.153 177.645 177.300 0.320 0.000 1.217 318 P CA -0.076 63.154 63.100 0.217 0.000 0.783 318 P CB 1.085 32.889 31.700 0.173 0.000 0.898 319 V N -1.598 118.463 119.914 0.245 0.000 3.267 319 V HA 0.878 4.994 4.120 -0.006 0.000 0.317 319 V C 0.019 176.188 176.094 0.124 0.000 1.131 319 V CA -1.228 61.167 62.300 0.159 0.000 1.031 319 V CB 0.813 32.673 31.823 0.062 0.000 1.159 319 V HN 0.742 nan 8.190 nan 0.000 0.454 320 A N 0.276 122.943 122.820 -0.255 0.000 2.279 320 A HA 0.615 4.932 4.320 -0.006 0.000 0.303 320 A C -0.211 177.366 177.584 -0.013 0.000 1.108 320 A CA -0.521 51.321 52.037 -0.326 0.000 0.830 320 A CB 0.098 18.628 19.000 -0.782 0.000 1.106 320 A HN 0.941 nan 8.150 nan 0.000 0.493 321 D N 1.613 122.052 120.400 0.064 0.000 2.357 321 D HA 0.312 4.948 4.640 -0.006 0.000 0.242 321 D C -2.123 174.343 176.300 0.276 0.000 1.153 321 D CA -0.791 53.296 54.000 0.145 0.000 0.918 321 D CB 0.202 41.077 40.800 0.126 0.000 1.181 321 D HN 0.320 nan 8.370 nan 0.000 0.435 322 P HA -0.092 nan 4.420 nan 0.000 0.262 322 P C -0.879 176.559 177.300 0.230 0.000 1.182 322 P CA 0.138 63.343 63.100 0.174 0.000 0.761 322 P CB 0.077 31.845 31.700 0.112 0.000 0.795 323 Y N 2.837 123.096 120.300 -0.067 0.000 2.328 323 Y HA 0.286 4.832 4.550 -0.006 0.000 0.337 323 Y C -0.224 175.596 175.900 -0.134 0.000 0.966 323 Y CA -1.613 56.292 58.100 -0.324 0.000 1.136 323 Y CB 0.869 39.030 38.460 -0.498 0.000 1.170 323 Y HN 0.268 nan 8.280 nan 0.000 0.470 324 D N 4.750 124.906 120.400 -0.406 0.000 2.352 324 D HA 0.118 4.754 4.640 -0.006 0.000 0.245 324 D C -0.311 175.701 176.300 -0.479 0.000 1.224 324 D CA 0.370 54.183 54.000 -0.313 0.000 0.879 324 D CB 0.720 41.456 40.800 -0.106 0.000 1.057 324 D HN 0.747 nan 8.370 nan 0.000 0.491 325 Q N 1.952 121.527 119.800 -0.374 0.000 2.186 325 Q HA 0.066 4.402 4.340 -0.006 0.000 0.241 325 Q C 1.343 177.160 176.000 -0.305 0.000 0.849 325 Q CA -0.179 55.390 55.803 -0.389 0.000 1.053 325 Q CB 0.552 29.060 28.738 -0.384 0.000 1.146 325 Q HN 0.602 nan 8.270 nan 0.000 0.475 326 S N 0.192 115.838 115.700 -0.091 0.000 2.419 326 S HA -0.205 4.262 4.470 -0.006 0.000 0.235 326 S C 1.682 176.297 174.600 0.025 0.000 1.019 326 S CA 0.944 59.124 58.200 -0.032 0.000 0.982 326 S CB -0.675 62.541 63.200 0.026 0.000 0.789 326 S HN 0.620 nan 8.310 nan 0.000 0.490 327 F N 2.214 122.235 119.950 0.119 0.000 2.333 327 F HA 0.146 4.670 4.527 -0.005 0.000 0.300 327 F C 1.997 177.973 175.800 0.294 0.000 1.083 327 F CA 0.894 59.055 58.000 0.268 0.000 1.395 327 F CB -0.613 38.681 39.000 0.490 0.000 1.056 327 F HN 0.045 nan 8.300 nan 0.000 0.529 328 E N 1.019 120.837 120.200 -0.637 0.000 2.204 328 E HA -0.130 4.217 4.350 -0.006 0.000 0.194 328 E C 1.939 178.490 176.600 -0.082 0.000 0.989 328 E CA 1.321 57.469 56.400 -0.421 0.000 0.824 328 E CB -0.415 28.966 29.700 -0.532 0.000 0.756 328 E HN 0.610 nan 8.360 nan 0.000 0.477 329 S N 0.495 116.169 115.700 -0.044 0.000 2.622 329 S HA 0.211 4.678 4.470 -0.006 0.000 0.236 329 S C 0.610 175.249 174.600 0.066 0.000 0.956 329 S CA -0.508 57.697 58.200 0.009 0.000 0.971 329 S CB 0.285 63.475 63.200 -0.017 0.000 0.782 329 S HN -0.110 nan 8.310 nan 0.000 0.468 330 R N 1.530 122.121 120.500 0.152 0.000 2.604 330 R HA 0.566 4.902 4.340 -0.006 0.000 0.287 330 R C -1.536 174.911 176.300 0.246 0.000 0.970 330 R CA -0.462 55.733 56.100 0.158 0.000 0.946 330 R CB 0.972 31.355 30.300 0.139 0.000 1.127 330 R HN 0.219 nan 8.270 nan 0.000 0.473 331 D N 2.533 123.009 120.400 0.127 0.000 2.440 331 D HA 0.403 5.040 4.640 -0.006 0.000 0.252 331 D C -0.308 176.007 176.300 0.025 0.000 1.180 331 D CA -0.229 53.865 54.000 0.157 0.000 0.894 331 D CB 1.045 41.905 40.800 0.099 0.000 1.111 331 D HN 0.144 nan 8.370 nan 0.000 0.544 332 L N 0.715 121.920 121.223 -0.031 0.000 2.256 332 L HA 0.561 4.897 4.340 -0.006 0.000 0.261 332 L C -0.383 176.402 176.870 -0.140 0.000 1.022 332 L CA -1.374 53.281 54.840 -0.308 0.000 0.828 332 L CB 0.967 42.477 42.059 -0.915 0.000 1.374 332 L HN 0.006 nan 8.230 nan 0.000 0.436 333 L N 0.820 121.941 121.223 -0.170 0.000 2.439 333 L HA 0.261 4.598 4.340 -0.006 0.000 0.261 333 L C 1.428 178.318 176.870 0.033 0.000 1.153 333 L CA 0.142 54.964 54.840 -0.030 0.000 0.808 333 L CB 0.646 42.675 42.059 -0.050 0.000 1.126 333 L HN 0.614 nan 8.230 nan 0.000 0.460 334 I N 0.659 121.317 120.570 0.146 0.000 2.087 334 I HA -0.333 3.833 4.170 -0.006 0.000 0.240 334 I C 1.699 177.879 176.117 0.104 0.000 1.054 334 I CA 1.469 62.903 61.300 0.223 0.000 1.311 334 I CB -0.097 37.997 38.000 0.157 0.000 1.024 334 I HN 0.655 nan 8.210 nan 0.000 0.402 335 D N 0.637 121.035 120.400 -0.002 0.000 2.190 335 D HA -0.190 4.446 4.640 -0.006 0.000 0.200 335 D C 2.114 178.357 176.300 -0.093 0.000 0.992 335 D CA 1.203 55.161 54.000 -0.071 0.000 0.854 335 D CB -0.205 40.552 40.800 -0.071 0.000 0.936 335 D HN 0.494 nan 8.370 nan 0.000 0.462 336 E N -0.677 119.442 120.200 -0.134 0.000 2.072 336 E HA -0.141 4.205 4.350 -0.006 0.000 0.190 336 E C 2.213 178.677 176.600 -0.226 0.000 0.982 336 E CA 0.609 56.867 56.400 -0.238 0.000 0.803 336 E CB -0.216 29.252 29.700 -0.387 0.000 0.755 336 E HN 0.452 nan 8.360 nan 0.000 0.453 337 W N 1.643 122.893 121.300 -0.083 0.000 2.388 337 W HA -0.100 4.556 4.660 -0.007 0.000 0.294 337 W C 2.502 179.010 176.519 -0.019 0.000 1.212 337 W CA 0.481 57.773 57.345 -0.088 0.000 1.271 337 W CB 0.055 29.536 29.460 0.035 0.000 1.126 337 W HN -0.007 nan 8.180 nan 0.000 0.535 338 K N 0.210 120.674 120.400 0.108 0.000 2.057 338 K HA -0.204 4.113 4.320 -0.006 0.000 0.207 338 K C 2.380 179.003 176.600 0.038 0.000 1.049 338 K CA 1.635 57.770 56.287 -0.254 0.000 0.931 338 K CB -0.464 31.606 32.500 -0.717 0.000 0.714 338 K HN -0.018 nan 8.250 nan 0.000 0.440 339 S N 0.676 116.376 115.700 0.000 0.000 2.368 339 S HA -0.106 4.361 4.470 -0.006 0.000 0.225 339 S C 1.938 176.607 174.600 0.114 0.000 1.030 339 S CA 1.060 59.283 58.200 0.038 0.000 0.999 339 S CB -0.250 62.931 63.200 -0.031 0.000 0.844 339 S HN 0.310 nan 8.310 nan 0.000 0.459 340 L N 0.706 121.967 121.223 0.064 0.000 2.046 340 L HA -0.111 4.226 4.340 -0.006 0.000 0.208 340 L C 2.828 179.898 176.870 0.334 0.000 1.077 340 L CA 1.731 56.622 54.840 0.084 0.000 0.747 340 L CB -1.158 40.749 42.059 -0.254 0.000 0.896 340 L HN 0.356 nan 8.230 nan 0.000 0.432 341 T N -1.425 113.400 114.554 0.452 0.000 2.708 341 T HA -0.256 4.090 4.350 -0.006 0.000 0.266 341 T C 1.711 176.646 174.700 0.392 0.000 1.037 341 T CA 1.397 63.851 62.100 0.590 0.000 1.146 341 T CB -0.412 68.926 68.868 0.783 0.000 0.865 341 T HN 0.257 nan 8.240 nan 0.000 0.435 342 Y N 2.413 122.789 120.300 0.127 0.000 2.128 342 Y HA -0.213 4.333 4.550 -0.006 0.000 0.284 342 Y C 2.093 177.916 175.900 -0.129 0.000 1.154 342 Y CA 1.464 59.364 58.100 -0.333 0.000 1.149 342 Y CB -0.537 37.643 38.460 -0.468 0.000 0.976 342 Y HN 0.158 nan 8.280 nan 0.000 0.505 343 D N -0.039 120.394 120.400 0.056 0.000 2.104 343 D HA -0.180 4.456 4.640 -0.006 0.000 0.194 343 D C 2.027 178.329 176.300 0.003 0.000 0.994 343 D CA 1.634 55.642 54.000 0.013 0.000 0.830 343 D CB -0.236 40.620 40.800 0.094 0.000 0.959 343 D HN 0.423 nan 8.370 nan 0.000 0.452 344 E N 0.326 120.579 120.200 0.089 0.000 2.153 344 E HA -0.086 4.261 4.350 -0.006 0.000 0.194 344 E C 2.388 179.022 176.600 0.058 0.000 0.988 344 E CA 0.186 56.641 56.400 0.092 0.000 0.811 344 E CB -0.144 29.619 29.700 0.106 0.000 0.746 344 E HN 0.191 nan 8.360 nan 0.000 0.466 345 V N 1.722 121.621 119.914 -0.025 0.000 2.323 345 V HA -0.243 3.874 4.120 -0.006 0.000 0.244 345 V C 2.429 178.487 176.094 -0.060 0.000 1.041 345 V CA 1.725 63.992 62.300 -0.054 0.000 1.025 345 V CB -0.607 31.125 31.823 -0.151 0.000 0.656 345 V HN 0.272 nan 8.190 nan 0.000 0.451 346 I N 0.775 121.212 120.570 -0.222 0.000 2.394 346 I HA -0.110 4.056 4.170 -0.006 0.000 0.251 346 I C 2.220 178.325 176.117 -0.019 0.000 1.136 346 I CA 1.951 63.153 61.300 -0.163 0.000 1.425 346 I CB -1.191 36.640 38.000 -0.283 0.000 1.079 346 I HN 0.284 nan 8.210 nan 0.000 0.425 347 S N -0.150 115.558 115.700 0.013 0.000 2.603 347 S HA 0.121 4.587 4.470 -0.006 0.000 0.220 347 S C 0.636 175.290 174.600 0.089 0.000 0.967 347 S CA -0.573 57.654 58.200 0.044 0.000 0.920 347 S CB -1.234 61.994 63.200 0.046 0.000 0.773 347 S HN 0.368 nan 8.310 nan 0.000 0.529 348 F N 2.999 122.948 119.950 -0.002 0.000 2.504 348 F HA 0.472 4.995 4.527 -0.006 0.000 0.369 348 F C -0.110 175.704 175.800 0.024 0.000 1.082 348 F CA -0.804 57.207 58.000 0.018 0.000 1.216 348 F CB 1.155 40.172 39.000 0.029 0.000 1.108 348 F HN 0.043 nan 8.300 nan 0.000 0.554 349 V N 9.149 128.547 119.914 -0.860 0.000 2.378 349 V HA 0.577 4.693 4.120 -0.006 0.000 0.288 349 V C -2.330 173.117 176.094 -1.078 0.000 1.016 349 V CA -2.188 59.689 62.300 -0.705 0.000 0.840 349 V CB 1.168 32.800 31.823 -0.317 0.000 0.994 349 V HN 0.764 nan 8.190 nan 0.000 0.431 350 P HA 0.312 nan 4.420 nan 0.000 0.269 350 P C -2.661 174.521 177.300 -0.198 0.000 1.209 350 P CA -0.863 62.007 63.100 -0.383 0.000 0.776 350 P CB 0.211 31.896 31.700 -0.025 0.000 0.876 351 P HA 0.314 nan 4.420 nan 0.000 0.277 351 P C -2.369 174.922 177.300 -0.014 0.000 1.240 351 P CA -1.402 61.675 63.100 -0.039 0.000 0.798 351 P CB -0.735 30.970 31.700 0.008 0.000 0.979 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 352 P CB 0.000 31.696 31.700 -0.006 0.000 0.726