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 3gcv_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGLCX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL IDEWKSLTYD EVISFVPPPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.634 176.600 0.056 0.000 1.382 4 E CA 0.000 56.422 56.400 0.036 0.000 0.976 4 E CB 0.000 29.718 29.700 0.031 0.000 0.812 5 R N 2.303 122.848 120.500 0.075 0.000 2.442 5 R HA 0.409 7.544 4.340 4.658 0.000 0.291 5 R C -1.927 174.444 176.300 0.120 0.000 1.069 5 R CA -0.703 55.470 56.100 0.122 0.000 1.022 5 R CB 0.400 30.780 30.300 0.133 0.000 0.976 5 R HN 0.189 nan 8.270 nan 0.000 0.443 6 P HA 0.077 nan 4.420 nan 0.000 0.273 6 P C -0.870 176.500 177.300 0.117 0.000 1.250 6 P CA -0.292 62.820 63.100 0.021 0.000 0.793 6 P CB 0.584 32.185 31.700 -0.165 0.000 1.011 7 T N 1.549 116.127 114.554 0.040 0.000 2.749 7 T HA 0.340 7.485 4.350 4.658 0.000 0.295 7 T C -0.057 174.692 174.700 0.082 0.000 0.936 7 T CA 0.198 62.370 62.100 0.120 0.000 1.060 7 T CB -0.375 68.533 68.868 0.067 0.000 0.904 7 T HN 0.102 nan 8.240 nan 0.000 0.500 8 F N 3.112 123.076 119.950 0.024 0.000 2.397 8 F HA 0.534 7.854 4.527 4.654 0.000 0.331 8 F C 0.199 176.068 175.800 0.115 0.000 1.090 8 F CA -1.137 56.867 58.000 0.008 0.000 1.065 8 F CB 0.883 39.856 39.000 -0.046 0.000 1.184 8 F HN 0.573 nan 8.300 nan 0.000 0.499 9 Y N 0.063 120.434 120.300 0.119 0.000 2.536 9 Y HA 0.766 8.111 4.550 4.659 0.000 0.347 9 Y C -0.763 175.221 175.900 0.141 0.000 1.000 9 Y CA -1.464 56.700 58.100 0.107 0.000 1.051 9 Y CB 1.245 39.737 38.460 0.053 0.000 1.259 9 Y HN 0.520 nan 8.280 nan 0.000 0.468 10 R N 2.121 122.708 120.500 0.145 0.000 2.732 10 R HA 0.517 7.652 4.340 4.658 0.000 0.278 10 R C -1.547 174.840 176.300 0.145 0.000 0.976 10 R CA -0.869 55.285 56.100 0.091 0.000 0.963 10 R CB 2.064 32.437 30.300 0.121 0.000 1.150 10 R HN 1.015 nan 8.270 nan 0.000 0.478 11 Q N 1.511 121.398 119.800 0.145 0.000 2.545 11 Q HA 0.144 7.279 4.340 4.658 0.000 0.273 11 Q C -2.023 174.099 176.000 0.204 0.000 0.975 11 Q CA -0.644 55.262 55.803 0.173 0.000 0.876 11 Q CB 2.013 30.852 28.738 0.169 0.000 1.472 11 Q HN 0.653 nan 8.270 nan 0.000 0.389 12 E N 3.780 124.081 120.200 0.169 0.000 2.158 12 E HA 0.576 7.721 4.350 4.658 0.000 0.271 12 E C -1.586 175.111 176.600 0.162 0.000 0.911 12 E CA -0.533 55.976 56.400 0.182 0.000 0.767 12 E CB 1.113 30.890 29.700 0.128 0.000 1.120 12 E HN 0.575 nan 8.360 nan 0.000 0.405 13 L N 4.513 125.872 121.223 0.226 0.000 2.406 13 L HA 0.389 7.524 4.340 4.658 0.000 0.272 13 L C -0.625 176.354 176.870 0.181 0.000 0.980 13 L CA -1.082 53.841 54.840 0.138 0.000 0.831 13 L CB 1.726 43.774 42.059 -0.018 0.000 1.253 13 L HN 0.651 nan 8.230 nan 0.000 0.406 14 N N 2.334 121.101 118.700 0.111 0.000 2.714 14 N HA -0.275 7.260 4.740 4.658 0.000 0.253 14 N C 0.700 176.276 175.510 0.110 0.000 1.024 14 N CA 1.497 54.607 53.050 0.101 0.000 0.726 14 N CB -0.912 37.637 38.487 0.104 0.000 0.908 14 N HN 0.855 nan 8.380 nan 0.000 0.542 15 K N -3.669 116.790 120.400 0.098 0.000 3.193 15 K HA -0.261 6.854 4.320 4.658 0.000 0.294 15 K C 0.415 177.068 176.600 0.089 0.000 1.185 15 K CA 2.115 58.451 56.287 0.081 0.000 0.866 15 K CB -2.387 30.145 32.500 0.054 0.000 1.227 15 K HN 0.645 nan 8.250 nan 0.000 0.467 16 T N 0.757 115.399 114.554 0.147 0.000 2.807 16 T HA 0.681 7.826 4.350 4.658 0.000 0.279 16 T C 0.163 174.989 174.700 0.209 0.000 0.993 16 T CA -0.683 61.494 62.100 0.129 0.000 0.970 16 T CB 1.184 70.144 68.868 0.154 0.000 0.950 16 T HN 0.331 nan 8.240 nan 0.000 0.441 17 I N 2.784 123.412 120.570 0.096 0.000 2.441 17 I HA 0.234 7.199 4.170 4.658 0.000 0.287 17 I C -0.723 175.465 176.117 0.119 0.000 1.049 17 I CA -0.439 60.951 61.300 0.149 0.000 1.381 17 I CB 0.634 38.689 38.000 0.092 0.000 1.409 17 I HN 0.677 nan 8.210 nan 0.000 0.523 18 W N 5.161 126.537 121.300 0.127 0.000 2.471 18 W HA 0.429 7.883 4.660 4.657 0.000 0.318 18 W C 0.203 176.753 176.519 0.052 0.000 1.034 18 W CA -0.552 56.905 57.345 0.186 0.000 1.224 18 W CB 1.061 30.600 29.460 0.131 0.000 1.335 18 W HN 0.411 nan 8.180 nan 0.000 0.452 19 E N 3.425 123.767 120.200 0.237 0.000 2.186 19 E HA 0.495 7.640 4.350 4.658 0.000 0.255 19 E C -1.126 175.468 176.600 -0.010 0.000 0.881 19 E CA -0.554 55.896 56.400 0.084 0.000 0.752 19 E CB 1.082 30.878 29.700 0.159 0.000 1.176 19 E HN 0.361 nan 8.360 nan 0.000 0.421 20 V N 1.308 121.061 119.914 -0.267 0.000 3.074 20 V HA 0.743 7.658 4.120 4.658 0.000 0.314 20 V C -2.781 172.798 176.094 -0.858 0.000 1.117 20 V CA -2.864 59.058 62.300 -0.629 0.000 1.014 20 V CB 1.668 33.256 31.823 -0.391 0.000 1.057 20 V HN 0.486 nan 8.190 nan 0.000 0.438 21 P HA 0.138 nan 4.420 nan 0.000 0.267 21 P C 0.707 177.854 177.300 -0.254 0.000 1.200 21 P CA 0.263 62.807 63.100 -0.926 0.000 0.772 21 P CB 0.365 31.555 31.700 -0.850 0.000 0.855 22 E N 4.597 124.735 120.200 -0.104 0.000 2.204 22 E HA -0.258 6.887 4.350 4.658 0.000 0.195 22 E C 1.538 178.089 176.600 -0.082 0.000 0.990 22 E CA 0.785 57.207 56.400 0.036 0.000 0.821 22 E CB -0.501 29.166 29.700 -0.054 0.000 0.750 22 E HN 0.443 nan 8.360 nan 0.000 0.477 23 R N 0.999 121.346 120.500 -0.255 0.000 2.139 23 R HA -0.166 6.969 4.340 4.658 0.000 0.243 23 R C 0.124 176.201 176.300 -0.373 0.000 1.145 23 R CA 1.021 56.897 56.100 -0.374 0.000 0.976 23 R CB -0.856 29.103 30.300 -0.568 0.000 0.866 23 R HN 0.214 nan 8.270 nan 0.000 0.449 24 Y N 2.158 122.451 120.300 -0.012 0.000 2.404 24 Y HA 0.252 7.596 4.550 4.657 0.000 0.344 24 Y C 0.411 176.419 175.900 0.180 0.000 0.995 24 Y CA -0.794 57.342 58.100 0.060 0.000 1.201 24 Y CB 0.841 39.316 38.460 0.025 0.000 1.151 24 Y HN 0.035 nan 8.280 nan 0.000 0.517 25 Q N 1.673 121.655 119.800 0.303 0.000 2.445 25 Q HA 0.321 7.456 4.340 4.658 0.000 0.281 25 Q C -0.064 176.061 176.000 0.208 0.000 1.101 25 Q CA -0.959 54.982 55.803 0.230 0.000 0.833 25 Q CB 1.536 30.372 28.738 0.162 0.000 1.416 25 Q HN 0.738 nan 8.270 nan 0.000 0.451 26 N N -0.078 118.694 118.700 0.120 0.000 2.740 26 N HA -0.197 7.338 4.740 4.658 0.000 0.248 26 N C -0.756 174.787 175.510 0.055 0.000 1.062 26 N CA 0.336 53.426 53.050 0.067 0.000 0.704 26 N CB -1.473 37.040 38.487 0.043 0.000 0.968 26 N HN 0.351 nan 8.380 nan 0.000 0.547 27 L N 0.517 121.765 121.223 0.042 0.000 2.499 27 L HA 0.117 7.251 4.340 4.658 0.000 0.273 27 L C 0.932 177.726 176.870 -0.127 0.000 1.195 27 L CA 0.962 55.752 54.840 -0.082 0.000 0.882 27 L CB 0.818 42.756 42.059 -0.202 0.000 1.133 27 L HN 0.232 nan 8.230 nan 0.000 0.483 28 S N 5.187 120.802 115.700 -0.141 0.000 2.779 28 S HA 0.553 7.818 4.470 4.658 0.000 0.293 28 S C -2.688 171.834 174.600 -0.130 0.000 1.150 28 S CA -1.396 56.738 58.200 -0.110 0.000 1.057 28 S CB 1.163 64.335 63.200 -0.046 0.000 1.021 28 S HN 0.296 nan 8.310 nan 0.000 0.485 29 P HA 0.056 nan 4.420 nan 0.000 0.263 29 P C 0.685 177.966 177.300 -0.032 0.000 1.195 29 P CA -0.028 63.014 63.100 -0.097 0.000 0.762 29 P CB 0.664 32.332 31.700 -0.053 0.000 0.799 30 V N 0.447 120.360 119.914 -0.002 0.000 3.432 30 V HA 0.642 7.557 4.120 4.658 0.000 0.298 30 V C 0.538 176.648 176.094 0.027 0.000 1.464 30 V CA 0.302 62.609 62.300 0.012 0.000 1.046 30 V CB 0.100 31.935 31.823 0.021 0.000 0.887 30 V HN 0.720 nan 8.190 nan 0.000 0.441 31 G N -0.630 108.200 108.800 0.050 0.000 2.402 31 G HA2 0.517 7.272 3.960 4.658 0.000 0.301 31 G HA3 0.517 7.272 3.960 4.658 0.000 0.301 31 G C -1.133 173.815 174.900 0.080 0.000 1.615 31 G CA 0.200 45.333 45.100 0.054 0.000 0.889 31 G HN 0.263 nan 8.290 nan 0.000 0.647 36 G N 1.454 110.175 108.800 -0.132 0.000 2.498 36 G HA2 0.726 7.481 3.960 4.658 0.000 0.301 36 G HA3 0.726 7.481 3.960 4.658 0.000 0.301 36 G C -0.674 174.186 174.900 -0.066 0.000 1.577 36 G CA 0.110 45.114 45.100 -0.160 0.000 0.868 36 G HN 2.100 nan 8.290 nan 0.000 0.599 37 S N -0.626 115.048 115.700 -0.044 0.000 2.593 37 S HA 0.854 8.119 4.470 4.658 0.000 0.297 37 S C -0.391 174.387 174.600 0.296 0.000 1.112 37 S CA -0.811 57.465 58.200 0.125 0.000 1.043 37 S CB 2.106 65.423 63.200 0.195 0.000 1.054 37 S HN 1.112 nan 8.310 nan 0.000 0.516 38 V N 0.971 121.061 119.914 0.295 0.000 2.604 38 V HA 0.518 7.433 4.120 4.658 0.000 0.305 38 V C -0.455 175.721 176.094 0.136 0.000 1.043 38 V CA -0.729 61.733 62.300 0.271 0.000 0.888 38 V CB 1.364 33.279 31.823 0.153 0.000 0.995 38 V HN 1.147 nan 8.190 nan 0.000 0.429 39 C N 3.458 122.759 119.300 0.000 0.000 2.379 39 C HA 0.806 8.061 4.460 4.658 0.000 0.323 39 C C 0.849 175.802 174.990 -0.063 0.000 1.262 39 C CA -0.806 58.092 59.018 -0.200 0.000 1.581 39 C CB 1.002 28.371 27.740 -0.618 0.000 2.221 39 C HN 1.042 nan 8.230 nan 0.000 0.497 40 A N 2.674 125.475 122.820 -0.031 0.000 2.477 40 A HA 0.684 7.799 4.320 4.658 0.000 0.246 40 A C 0.235 177.832 177.584 0.021 0.000 1.078 40 A CA 0.441 52.490 52.037 0.021 0.000 0.770 40 A CB 0.180 19.201 19.000 0.035 0.000 1.011 40 A HN 1.469 nan 8.150 nan 0.000 0.494 41 A N 1.177 124.046 122.820 0.082 0.000 2.567 41 A HA 0.765 7.880 4.320 4.658 0.000 0.289 41 A C -1.325 176.408 177.584 0.249 0.000 1.177 41 A CA -0.461 51.663 52.037 0.145 0.000 0.694 41 A CB 0.865 19.949 19.000 0.139 0.000 1.292 41 A HN 1.493 nan 8.150 nan 0.000 0.425 42 F N 1.077 121.097 119.950 0.117 0.000 2.477 42 F HA 0.510 7.834 4.527 4.661 0.000 0.335 42 F C -0.553 175.325 175.800 0.130 0.000 1.130 42 F CA -0.641 57.420 58.000 0.101 0.000 0.948 42 F CB 1.501 40.534 39.000 0.054 0.000 1.154 42 F HN 0.522 nan 8.300 nan 0.000 0.439 43 D N 4.166 124.346 120.400 -0.368 0.000 2.393 43 D HA 0.079 7.514 4.640 4.658 0.000 0.232 43 D C 1.332 177.258 176.300 -0.623 0.000 1.192 43 D CA 0.240 54.038 54.000 -0.337 0.000 0.882 43 D CB 1.257 41.962 40.800 -0.158 0.000 1.038 43 D HN 0.725 nan 8.370 nan 0.000 0.499 44 T N 1.437 115.783 114.554 -0.347 0.000 2.833 44 T HA -0.210 6.935 4.350 4.658 0.000 0.269 44 T C 1.784 176.378 174.700 -0.177 0.000 1.054 44 T CA 1.090 63.096 62.100 -0.157 0.000 1.135 44 T CB -0.054 68.828 68.868 0.024 0.000 0.869 44 T HN 0.375 nan 8.240 nan 0.000 0.466 45 K N 1.391 121.661 120.400 -0.217 0.000 2.063 45 K HA -0.150 6.965 4.320 4.658 0.000 0.208 45 K C 2.294 178.813 176.600 -0.136 0.000 1.048 45 K CA 2.012 58.202 56.287 -0.162 0.000 0.928 45 K CB -0.296 32.097 32.500 -0.179 0.000 0.713 45 K HN 0.661 nan 8.250 nan 0.000 0.442 46 T N -4.817 109.629 114.554 -0.181 0.000 3.001 46 T HA 0.246 7.391 4.350 4.658 0.000 0.251 46 T C 1.251 175.856 174.700 -0.158 0.000 1.040 46 T CA 0.376 62.397 62.100 -0.132 0.000 0.985 46 T CB 0.723 69.532 68.868 -0.099 0.000 1.011 46 T HN 0.352 nan 8.240 nan 0.000 0.509 47 G N 1.542 110.148 108.800 -0.324 0.000 2.162 47 G HA2 -0.216 6.539 3.960 4.658 0.000 0.260 47 G HA3 -0.216 6.539 3.960 4.658 0.000 0.260 47 G C -0.081 174.596 174.900 -0.371 0.000 0.976 47 G CA 0.369 45.256 45.100 -0.355 0.000 0.655 47 G HN 0.635 nan 8.290 nan 0.000 0.533 48 L N 0.179 121.189 121.223 -0.356 0.000 2.357 48 L HA 0.531 7.666 4.340 4.658 0.000 0.273 48 L C 1.167 177.967 176.870 -0.117 0.000 1.080 48 L CA -1.071 53.695 54.840 -0.124 0.000 0.803 48 L CB 0.908 42.969 42.059 0.004 0.000 1.174 48 L HN 0.046 nan 8.230 nan 0.000 0.443 49 R N 1.967 122.511 120.500 0.074 0.000 2.316 49 R HA 0.357 7.492 4.340 4.658 0.000 0.314 49 R C -0.552 175.820 176.300 0.120 0.000 1.069 49 R CA -0.289 55.893 56.100 0.137 0.000 0.959 49 R CB 0.918 31.315 30.300 0.163 0.000 0.987 49 R HN 0.487 nan 8.270 nan 0.000 0.446 50 V N -0.760 119.217 119.914 0.106 0.000 3.113 50 V HA 0.894 7.809 4.120 4.658 0.000 0.316 50 V C -0.331 175.803 176.094 0.067 0.000 1.125 50 V CA -1.220 61.125 62.300 0.076 0.000 1.026 50 V CB 1.980 33.837 31.823 0.058 0.000 1.080 50 V HN 0.757 nan 8.190 nan 0.000 0.444 51 A N 1.603 124.448 122.820 0.043 0.000 2.304 51 A HA 0.817 7.932 4.320 4.658 0.000 0.323 51 A C -0.555 177.037 177.584 0.014 0.000 1.195 51 A CA -0.634 51.430 52.037 0.044 0.000 0.826 51 A CB 1.276 20.314 19.000 0.063 0.000 1.184 51 A HN 1.341 nan 8.150 nan 0.000 0.496 52 V N 3.005 122.950 119.914 0.051 0.000 2.357 52 V HA 0.349 7.264 4.120 4.658 0.000 0.284 52 V C 0.196 176.443 176.094 0.255 0.000 1.018 52 V CA -0.573 61.794 62.300 0.111 0.000 0.841 52 V CB 1.166 33.110 31.823 0.201 0.000 0.991 52 V HN 0.889 nan 8.190 nan 0.000 0.437 53 K N 4.621 125.086 120.400 0.107 0.000 2.263 53 K HA 0.389 7.504 4.320 4.658 0.000 0.272 53 K C -0.208 176.315 176.600 -0.128 0.000 1.033 53 K CA -0.611 55.711 56.287 0.059 0.000 0.884 53 K CB 0.842 33.318 32.500 -0.039 0.000 1.107 53 K HN 0.640 nan 8.250 nan 0.000 0.460 54 K N 6.518 126.738 120.400 -0.301 0.000 2.262 54 K HA 0.196 7.311 4.320 4.658 0.000 0.282 54 K C -0.543 175.694 176.600 -0.605 0.000 1.066 54 K CA -0.501 55.282 56.287 -0.840 0.000 0.901 54 K CB 0.532 32.129 32.500 -1.505 0.000 1.089 54 K HN 0.612 nan 8.250 nan 0.000 0.476 55 L N 2.760 123.636 121.223 -0.578 0.000 2.456 55 L HA 0.035 7.170 4.340 4.658 0.000 0.272 55 L C 0.716 177.307 176.870 -0.465 0.000 1.189 55 L CA -0.116 54.444 54.840 -0.466 0.000 0.846 55 L CB 1.218 42.997 42.059 -0.466 0.000 1.111 55 L HN 0.635 nan 8.230 nan 0.000 0.475 56 S N 4.391 119.866 115.700 -0.375 0.000 2.430 56 S HA 0.158 7.423 4.470 4.658 0.000 0.282 56 S C 0.389 174.857 174.600 -0.220 0.000 1.186 56 S CA -0.442 57.599 58.200 -0.264 0.000 1.060 56 S CB -0.252 62.861 63.200 -0.145 0.000 0.966 56 S HN 0.632 nan 8.310 nan 0.000 0.501 57 R N 3.199 123.579 120.500 -0.200 0.000 3.092 57 R HA -0.113 7.022 4.340 4.658 0.000 0.245 57 R C -2.103 174.122 176.300 -0.126 0.000 0.881 57 R CA 0.578 56.608 56.100 -0.117 0.000 0.614 57 R CB -1.491 28.801 30.300 -0.013 0.000 1.128 57 R HN 0.584 nan 8.270 nan 0.000 0.483 58 P HA -0.140 nan 4.420 nan 0.000 0.221 58 P C 0.336 177.151 177.300 -0.808 0.000 1.150 58 P CA 1.346 63.977 63.100 -0.783 0.000 0.800 58 P CB 0.137 31.104 31.700 -1.221 0.000 0.787 59 F N -0.536 119.362 119.950 -0.087 0.000 2.908 59 F HA 0.391 7.707 4.527 4.649 0.000 0.328 59 F C 1.756 177.538 175.800 -0.030 0.000 1.211 59 F CA -0.245 57.722 58.000 -0.055 0.000 1.291 59 F CB -0.151 38.782 39.000 -0.112 0.000 0.962 59 F HN -0.183 nan 8.300 nan 0.000 0.505 60 Q N 0.093 119.925 119.800 0.052 0.000 2.281 60 Q HA 0.193 7.328 4.340 4.658 0.000 0.215 60 Q C 0.405 176.383 176.000 -0.037 0.000 0.867 60 Q CA 0.090 55.897 55.803 0.006 0.000 0.940 60 Q CB 0.922 29.641 28.738 -0.032 0.000 1.111 60 Q HN 0.376 nan 8.270 nan 0.000 0.513 61 S N -1.681 113.996 115.700 -0.038 0.000 2.564 61 S HA 0.402 7.667 4.470 4.658 0.000 0.274 61 S C 0.594 175.214 174.600 0.033 0.000 1.124 61 S CA -0.734 57.436 58.200 -0.051 0.000 0.869 61 S CB 0.897 63.985 63.200 -0.187 0.000 1.105 61 S HN 0.118 nan 8.310 nan 0.000 0.472 62 I N 1.274 121.874 120.570 0.050 0.000 2.208 62 I HA -0.179 6.786 4.170 4.658 0.000 0.245 62 I C 2.100 178.228 176.117 0.018 0.000 1.097 62 I CA 1.457 62.816 61.300 0.100 0.000 1.363 62 I CB -0.496 37.580 38.000 0.127 0.000 1.051 62 I HN 0.652 nan 8.210 nan 0.000 0.413 63 I N -0.079 120.486 120.570 -0.007 0.000 2.179 63 I HA -0.345 6.620 4.170 4.658 0.000 0.242 63 I C 2.581 178.704 176.117 0.008 0.000 1.088 63 I CA 1.660 62.945 61.300 -0.026 0.000 1.357 63 I CB -0.624 37.367 38.000 -0.015 0.000 1.051 63 I HN 0.286 nan 8.210 nan 0.000 0.409 64 H N 0.098 119.093 119.070 -0.126 0.000 2.353 64 H HA -0.149 7.203 4.556 4.661 0.000 0.300 64 H C 2.365 177.584 175.328 -0.181 0.000 1.090 64 H CA 0.995 56.941 56.048 -0.169 0.000 1.327 64 H CB 0.111 29.767 29.762 -0.177 0.000 1.383 64 H HN 0.396 nan 8.280 nan 0.000 0.508 65 A N 1.258 124.104 122.820 0.045 0.000 1.902 65 A HA -0.200 6.915 4.320 4.658 0.000 0.217 65 A C 2.242 179.790 177.584 -0.060 0.000 1.181 65 A CA 1.708 53.844 52.037 0.165 0.000 0.623 65 A CB -0.398 18.835 19.000 0.387 0.000 0.818 65 A HN 0.312 nan 8.150 nan 0.000 0.443 66 K N -0.635 119.451 120.400 -0.524 0.000 2.026 66 K HA -0.135 6.980 4.320 4.658 0.000 0.208 66 K C 2.356 178.675 176.600 -0.469 0.000 1.048 66 K CA 1.344 56.983 56.287 -1.081 0.000 0.929 66 K CB -0.217 31.521 32.500 -1.271 0.000 0.713 66 K HN 0.383 nan 8.250 nan 0.000 0.439 67 R N -0.010 120.313 120.500 -0.296 0.000 2.096 67 R HA -0.107 7.028 4.340 4.658 0.000 0.235 67 R C 1.935 178.133 176.300 -0.170 0.000 1.127 67 R CA 1.981 57.957 56.100 -0.207 0.000 0.968 67 R CB -0.261 29.927 30.300 -0.186 0.000 0.861 67 R HN 0.285 nan 8.270 nan 0.000 0.440 68 T N -0.155 114.304 114.554 -0.159 0.000 2.708 68 T HA -0.212 6.933 4.350 4.658 0.000 0.266 68 T C 1.413 176.141 174.700 0.046 0.000 1.037 68 T CA 1.629 63.655 62.100 -0.123 0.000 1.146 68 T CB -0.495 68.236 68.868 -0.228 0.000 0.865 68 T HN 0.430 nan 8.240 nan 0.000 0.435 69 Y N 1.945 122.271 120.300 0.043 0.000 2.145 69 Y HA -0.149 7.235 4.550 4.723 0.000 0.286 69 Y C 2.608 178.553 175.900 0.076 0.000 1.145 69 Y CA 1.312 59.505 58.100 0.154 0.000 1.148 69 Y CB -0.075 38.558 38.460 0.288 0.000 0.981 69 Y HN -0.018 nan 8.280 nan 0.000 0.507 70 R N 0.132 120.576 120.500 -0.093 0.000 2.096 70 R HA -0.187 6.948 4.340 4.658 0.000 0.235 70 R C 2.348 178.546 176.300 -0.169 0.000 1.127 70 R CA 1.701 57.694 56.100 -0.178 0.000 0.968 70 R CB -0.299 29.938 30.300 -0.106 0.000 0.861 70 R HN 0.539 nan 8.270 nan 0.000 0.440 71 E N 0.854 120.971 120.200 -0.138 0.000 2.072 71 E HA -0.137 7.008 4.350 4.658 0.000 0.190 71 E C 2.036 178.568 176.600 -0.114 0.000 0.982 71 E CA 0.527 56.851 56.400 -0.126 0.000 0.803 71 E CB 0.081 29.698 29.700 -0.138 0.000 0.755 71 E HN 0.241 nan 8.360 nan 0.000 0.453 72 L N 0.913 122.070 121.223 -0.110 0.000 1.994 72 L HA -0.171 6.964 4.340 4.658 0.000 0.208 72 L C 2.883 179.704 176.870 -0.083 0.000 1.071 72 L CA 1.539 56.331 54.840 -0.081 0.000 0.745 72 L CB -0.334 41.715 42.059 -0.015 0.000 0.892 72 L HN 0.173 nan 8.230 nan 0.000 0.431 73 R N -0.420 119.968 120.500 -0.186 0.000 2.096 73 R HA -0.219 6.916 4.340 4.658 0.000 0.235 73 R C 2.269 178.566 176.300 -0.005 0.000 1.127 73 R CA 1.420 57.435 56.100 -0.142 0.000 0.968 73 R CB -0.199 29.847 30.300 -0.424 0.000 0.861 73 R HN 0.288 nan 8.270 nan 0.000 0.440 74 L N 0.994 122.182 121.223 -0.059 0.000 1.988 74 L HA -0.119 7.016 4.340 4.658 0.000 0.207 74 L C 2.026 178.916 176.870 0.033 0.000 1.071 74 L CA 1.716 56.552 54.840 -0.006 0.000 0.744 74 L CB -0.480 41.556 42.059 -0.040 0.000 0.893 74 L HN 0.213 nan 8.230 nan 0.000 0.433 75 L N -0.843 120.376 121.223 -0.007 0.000 2.201 75 L HA -0.193 6.942 4.340 4.658 0.000 0.212 75 L C 2.477 179.354 176.870 0.012 0.000 1.105 75 L CA 1.000 55.840 54.840 -0.000 0.000 0.775 75 L CB -0.606 41.429 42.059 -0.039 0.000 0.913 75 L HN 0.284 nan 8.230 nan 0.000 0.440 76 K N -0.745 119.654 120.400 -0.003 0.000 2.211 76 K HA -0.146 6.969 4.320 4.658 0.000 0.204 76 K C 1.502 177.928 176.600 -0.291 0.000 1.047 76 K CA 0.943 57.192 56.287 -0.064 0.000 0.935 76 K CB -0.058 32.392 32.500 -0.083 0.000 0.728 76 K HN 0.459 nan 8.250 nan 0.000 0.452 77 H N -1.049 117.997 119.070 -0.041 0.000 2.549 77 H HA 0.167 4.581 4.556 -0.236 0.000 0.279 77 H C -0.006 175.368 175.328 0.077 0.000 1.018 77 H CA 0.059 56.078 56.048 -0.049 0.000 1.175 77 H CB 0.495 30.175 29.762 -0.135 0.000 1.485 77 H HN 0.021 nan 8.280 nan 0.000 0.543 78 M N 1.387 121.086 119.600 0.165 0.000 2.094 78 M HA 0.214 7.489 4.480 4.658 0.000 0.348 78 M C -0.139 176.258 176.300 0.161 0.000 1.267 78 M CA 0.199 55.652 55.300 0.256 0.000 1.125 78 M CB 0.860 33.566 32.600 0.177 0.000 1.527 78 M HN -0.067 nan 8.290 nan 0.000 0.447 79 K N 2.946 123.452 120.400 0.177 0.000 2.827 79 K HA 0.313 7.428 4.320 4.658 0.000 0.186 79 K C -1.076 175.471 176.600 -0.088 0.000 1.093 79 K CA -0.305 56.011 56.287 0.048 0.000 0.993 79 K CB 1.259 33.803 32.500 0.072 0.000 1.199 79 K HN 0.594 nan 8.250 nan 0.000 0.598 80 H N 0.697 119.584 119.070 -0.305 0.000 3.038 80 H HA 0.104 7.453 4.556 4.655 0.000 0.362 80 H C -0.028 175.145 175.328 -0.258 0.000 1.167 80 H CA -0.303 55.465 56.048 -0.466 0.000 1.197 80 H CB 1.873 31.034 29.762 -1.002 0.000 1.840 80 H HN 0.287 nan 8.280 nan 0.000 0.540 81 E N 2.058 121.958 120.200 -0.500 0.000 2.209 81 E HA -0.146 6.999 4.350 4.658 0.000 0.196 81 E C 0.540 177.076 176.600 -0.107 0.000 0.993 81 E CA 1.691 57.939 56.400 -0.254 0.000 0.819 81 E CB 0.093 29.635 29.700 -0.263 0.000 0.745 81 E HN 0.562 nan 8.360 nan 0.000 0.477 82 N N -0.804 117.935 118.700 0.065 0.000 2.203 82 N HA 0.123 7.658 4.740 4.658 0.000 0.207 82 N C -1.197 174.325 175.510 0.021 0.000 1.130 82 N CA -0.176 52.906 53.050 0.053 0.000 0.861 82 N CB 1.353 39.861 38.487 0.035 0.000 1.005 82 N HN -0.139 nan 8.380 nan 0.000 0.507 83 V N 1.123 121.060 119.914 0.037 0.000 2.735 83 V HA 0.321 7.236 4.120 4.658 0.000 0.310 83 V C -0.042 176.046 176.094 -0.010 0.000 1.061 83 V CA -1.191 61.099 62.300 -0.016 0.000 0.913 83 V CB 2.220 34.031 31.823 -0.019 0.000 1.005 83 V HN 0.020 nan 8.190 nan 0.000 0.428 84 I N 3.363 123.916 120.570 -0.028 0.000 2.775 84 I HA 0.427 7.392 4.170 4.658 0.000 0.290 84 I C 0.865 176.985 176.117 0.004 0.000 1.203 84 I CA 1.206 62.489 61.300 -0.028 0.000 1.433 84 I CB 0.471 38.422 38.000 -0.080 0.000 1.354 84 I HN 0.787 nan 8.210 nan 0.000 0.579 85 G N 7.000 115.817 108.800 0.027 0.000 2.537 85 G HA2 0.505 7.260 3.960 4.658 0.000 0.323 85 G HA3 0.505 7.260 3.960 4.658 0.000 0.323 85 G C -1.325 173.585 174.900 0.016 0.000 1.207 85 G CA -0.832 44.290 45.100 0.036 0.000 0.976 85 G HN 0.637 nan 8.290 nan 0.000 0.487 86 L N 1.637 122.880 121.223 0.034 0.000 2.265 86 L HA 0.349 7.484 4.340 4.658 0.000 0.289 86 L C 0.841 177.765 176.870 0.090 0.000 1.033 86 L CA -0.618 54.234 54.840 0.020 0.000 0.814 86 L CB 1.474 43.557 42.059 0.039 0.000 1.203 86 L HN 0.533 nan 8.230 nan 0.000 0.423 87 L N 2.769 123.995 121.223 0.005 0.000 2.162 87 L HA 0.133 7.268 4.340 4.658 0.000 0.205 87 L C 0.094 177.074 176.870 0.183 0.000 1.086 87 L CA 0.765 55.638 54.840 0.054 0.000 0.778 87 L CB 0.055 42.064 42.059 -0.083 0.000 0.928 87 L HN 0.620 nan 8.230 nan 0.000 0.446 88 D N -2.031 118.344 120.400 -0.041 0.000 2.648 88 D HA 0.408 7.843 4.640 4.658 0.000 0.244 88 D C -1.649 174.348 176.300 -0.504 0.000 1.244 88 D CA -0.191 53.697 54.000 -0.186 0.000 0.772 88 D CB 2.782 43.687 40.800 0.176 0.000 1.379 88 D HN -0.281 nan 8.370 nan 0.000 0.428 89 V N 2.782 122.317 119.914 -0.630 0.000 2.808 89 V HA 0.885 7.800 4.120 4.658 0.000 0.308 89 V C -1.708 174.321 176.094 -0.108 0.000 1.099 89 V CA -0.500 61.524 62.300 -0.460 0.000 0.920 89 V CB 1.260 32.759 31.823 -0.541 0.000 1.014 89 V HN 0.521 nan 8.190 nan 0.000 0.425 90 F N 2.596 122.575 119.950 0.047 0.000 2.645 90 F HA 0.924 8.248 4.527 4.663 0.000 0.310 90 F C -0.691 175.304 175.800 0.324 0.000 1.102 90 F CA -0.682 57.426 58.000 0.179 0.000 0.952 90 F CB 1.759 40.879 39.000 0.200 0.000 1.326 90 F HN 0.577 nan 8.300 nan 0.000 0.456 91 T N 1.163 116.091 114.554 0.623 0.000 2.916 91 T HA 0.506 7.651 4.350 4.658 0.000 0.305 91 T C -2.380 172.502 174.700 0.303 0.000 1.119 91 T CA -1.824 60.620 62.100 0.575 0.000 1.008 91 T CB 1.975 71.196 68.868 0.588 0.000 1.129 91 T HN 0.554 nan 8.240 nan 0.000 0.480 92 P HA 0.200 nan 4.420 nan 0.000 0.233 92 P C 0.335 177.474 177.300 -0.269 0.000 1.167 92 P CA 0.053 62.815 63.100 -0.563 0.000 0.770 92 P CB -0.187 31.335 31.700 -0.295 0.000 0.837 93 A N 0.819 123.655 122.820 0.028 0.000 2.477 93 A HA 0.107 7.222 4.320 4.658 0.000 0.246 93 A C 1.228 178.842 177.584 0.049 0.000 1.078 93 A CA -0.084 52.001 52.037 0.080 0.000 0.770 93 A CB 0.027 19.170 19.000 0.238 0.000 1.011 93 A HN 0.045 nan 8.150 nan 0.000 0.494 94 R N 0.717 121.232 120.500 0.026 0.000 2.290 94 R HA 0.120 7.255 4.340 4.658 0.000 0.197 94 R C 0.408 176.754 176.300 0.077 0.000 0.913 94 R CA 0.908 57.035 56.100 0.044 0.000 1.040 94 R CB 0.170 30.480 30.300 0.016 0.000 0.992 94 R HN 0.828 nan 8.270 nan 0.000 0.500 95 S N -1.356 114.359 115.700 0.025 0.000 2.651 95 S HA 0.199 7.464 4.470 4.658 0.000 0.279 95 S C 0.338 174.714 174.600 -0.373 0.000 1.148 95 S CA -0.927 57.230 58.200 -0.071 0.000 0.837 95 S CB 1.343 64.510 63.200 -0.056 0.000 1.138 95 S HN -0.009 nan 8.310 nan 0.000 0.478 96 L N 1.261 122.093 121.223 -0.653 0.000 2.141 96 L HA 0.060 7.195 4.340 4.658 0.000 0.209 96 L C 2.325 179.024 176.870 -0.285 0.000 1.094 96 L CA 1.939 56.296 54.840 -0.805 0.000 0.763 96 L CB -1.019 40.671 42.059 -0.615 0.000 0.908 96 L HN 0.816 nan 8.230 nan 0.000 0.437 97 E N 0.481 120.575 120.200 -0.177 0.000 2.204 97 E HA -0.238 6.907 4.350 4.658 0.000 0.195 97 E C 1.422 177.996 176.600 -0.043 0.000 0.990 97 E CA 1.369 57.717 56.400 -0.087 0.000 0.821 97 E CB -0.336 29.328 29.700 -0.061 0.000 0.750 97 E HN 0.850 nan 8.360 nan 0.000 0.477 98 E N 0.006 120.192 120.200 -0.024 0.000 2.501 98 E HA 0.022 7.167 4.350 4.658 0.000 0.201 98 E C -0.074 176.591 176.600 0.109 0.000 1.016 98 E CA -0.582 55.834 56.400 0.027 0.000 0.920 98 E CB -0.255 29.458 29.700 0.022 0.000 1.023 98 E HN -0.039 nan 8.360 nan 0.000 0.474 99 F N 2.579 122.470 119.950 -0.098 0.000 2.490 99 F HA 0.241 7.559 4.527 4.651 0.000 0.357 99 F C -0.081 175.771 175.800 0.087 0.000 1.166 99 F CA -0.510 57.474 58.000 -0.027 0.000 1.116 99 F CB 0.075 38.966 39.000 -0.182 0.000 1.171 99 F HN -0.100 nan 8.300 nan 0.000 0.576 100 N N 2.291 121.014 118.700 0.038 0.000 2.166 100 N HA 0.094 7.629 4.740 4.658 0.000 0.213 100 N C -1.252 174.210 175.510 -0.080 0.000 1.222 100 N CA -0.136 52.911 53.050 -0.005 0.000 0.900 100 N CB 0.505 39.002 38.487 0.017 0.000 1.055 100 N HN 0.371 nan 8.380 nan 0.000 0.515 101 D N 0.089 120.469 120.400 -0.034 0.000 2.732 101 D HA 0.406 7.841 4.640 4.658 0.000 0.229 101 D C -1.093 175.240 176.300 0.056 0.000 1.152 101 D CA -0.310 53.635 54.000 -0.093 0.000 0.854 101 D CB 3.123 43.911 40.800 -0.020 0.000 1.590 101 D HN -0.322 nan 8.370 nan 0.000 0.468 102 V N 1.959 121.765 119.914 -0.180 0.000 2.686 102 V HA 0.429 7.344 4.120 4.658 0.000 0.306 102 V C -1.337 174.544 176.094 -0.354 0.000 1.065 102 V CA -0.746 61.528 62.300 -0.044 0.000 0.894 102 V CB 1.619 33.413 31.823 -0.048 0.000 1.004 102 V HN 0.416 nan 8.190 nan 0.000 0.424 103 Y N 4.172 124.223 120.300 -0.415 0.000 2.409 103 Y HA 0.757 8.099 4.550 4.654 0.000 0.343 103 Y C -0.205 175.281 175.900 -0.691 0.000 0.973 103 Y CA -0.921 56.782 58.100 -0.662 0.000 1.064 103 Y CB 1.887 39.636 38.460 -1.185 0.000 1.207 103 Y HN 0.423 nan 8.280 nan 0.000 0.452 104 L N 3.851 124.877 121.223 -0.329 0.000 2.346 104 L HA 0.803 7.938 4.340 4.658 0.000 0.276 104 L C -0.985 175.751 176.870 -0.223 0.000 1.006 104 L CA -1.152 53.517 54.840 -0.285 0.000 0.817 104 L CB 1.767 43.700 42.059 -0.210 0.000 1.272 104 L HN 0.298 nan 8.230 nan 0.000 0.421 105 V N 1.059 120.845 119.914 -0.214 0.000 2.495 105 V HA 0.707 7.622 4.120 4.658 0.000 0.298 105 V C 0.145 176.169 176.094 -0.116 0.000 1.031 105 V CA -0.395 61.814 62.300 -0.151 0.000 0.871 105 V CB 1.938 33.669 31.823 -0.153 0.000 0.988 105 V HN 0.950 nan 8.190 nan 0.000 0.432 106 T N -0.019 114.481 114.554 -0.090 0.000 2.864 106 T HA 0.522 7.667 4.350 4.658 0.000 0.289 106 T C -0.408 174.246 174.700 -0.077 0.000 1.082 106 T CA -0.813 61.233 62.100 -0.089 0.000 1.009 106 T CB 1.434 70.272 68.868 -0.051 0.000 1.234 106 T HN 0.560 nan 8.240 nan 0.000 0.526 107 H N 0.348 119.424 119.070 0.010 0.000 2.897 107 H HA 0.220 7.571 4.556 4.658 0.000 0.347 107 H C -0.053 175.290 175.328 0.026 0.000 1.068 107 H CA -0.259 55.801 56.048 0.020 0.000 1.426 107 H CB 0.749 30.518 29.762 0.013 0.000 1.410 107 H HN 0.470 nan 8.280 nan 0.000 0.597 108 L N 4.264 125.593 121.223 0.177 0.000 2.360 108 L HA 0.101 7.236 4.340 4.658 0.000 0.276 108 L C -0.055 176.901 176.870 0.143 0.000 1.121 108 L CA -0.083 54.840 54.840 0.139 0.000 0.845 108 L CB 0.276 42.410 42.059 0.125 0.000 1.143 108 L HN 0.443 nan 8.230 nan 0.000 0.452 109 M N 4.124 123.824 119.600 0.167 0.000 2.274 109 M HA 0.351 7.626 4.480 4.658 0.000 0.344 109 M C 0.793 177.208 176.300 0.192 0.000 1.161 109 M CA -0.089 55.329 55.300 0.196 0.000 1.126 109 M CB 0.809 33.585 32.600 0.293 0.000 1.522 109 M HN 0.767 nan 8.290 nan 0.000 0.461 110 G N 1.278 110.161 108.800 0.138 0.000 2.992 110 G HA2 0.539 7.294 3.960 4.658 0.000 0.201 110 G HA3 0.539 7.294 3.960 4.658 0.000 0.201 110 G C -0.082 174.860 174.900 0.069 0.000 2.057 110 G CA 0.012 45.165 45.100 0.088 0.000 0.800 110 G HN 0.840 nan 8.290 nan 0.000 0.700 111 A N 0.569 123.420 122.820 0.051 0.000 2.466 111 A HA 0.479 7.594 4.320 4.658 0.000 0.238 111 A C 0.113 177.732 177.584 0.058 0.000 1.074 111 A CA 0.553 52.608 52.037 0.030 0.000 0.774 111 A CB -0.063 18.956 19.000 0.032 0.000 1.015 111 A HN 0.679 nan 8.150 nan 0.000 0.498 112 D N 0.124 120.536 120.400 0.020 0.000 2.494 112 D HA 0.326 7.761 4.640 4.658 0.000 0.259 112 D C 0.711 177.022 176.300 0.018 0.000 1.109 112 D CA -0.795 53.238 54.000 0.055 0.000 1.040 112 D CB 0.259 41.075 40.800 0.027 0.000 1.175 112 D HN 0.205 nan 8.370 nan 0.000 0.584 113 L N 0.332 121.556 121.223 0.002 0.000 2.191 113 L HA -0.100 7.035 4.340 4.658 0.000 0.212 113 L C 1.590 178.446 176.870 -0.023 0.000 1.103 113 L CA 1.717 56.538 54.840 -0.032 0.000 0.769 113 L CB -1.060 40.957 42.059 -0.069 0.000 0.908 113 L HN 0.630 nan 8.230 nan 0.000 0.438 114 N N -0.711 117.981 118.700 -0.013 0.000 2.120 114 N HA -0.219 7.316 4.740 4.658 0.000 0.188 114 N C 1.432 176.950 175.510 0.013 0.000 1.024 114 N CA 1.248 54.304 53.050 0.009 0.000 0.852 114 N CB -0.010 38.485 38.487 0.014 0.000 1.003 114 N HN 0.476 nan 8.380 nan 0.000 0.424 115 N N 1.303 120.006 118.700 0.004 0.000 2.149 115 N HA -0.137 7.398 4.740 4.658 0.000 0.188 115 N C 1.795 177.318 175.510 0.023 0.000 1.019 115 N CA 0.759 53.815 53.050 0.011 0.000 0.857 115 N CB -0.261 38.230 38.487 0.005 0.000 0.997 115 N HN 0.334 nan 8.380 nan 0.000 0.426 116 I N 0.596 121.178 120.570 0.020 0.000 2.113 116 I HA -0.149 6.816 4.170 4.658 0.000 0.238 116 I C 2.408 178.538 176.117 0.022 0.000 1.070 116 I CA 0.830 62.147 61.300 0.029 0.000 1.332 116 I CB -1.405 36.593 38.000 -0.003 0.000 1.044 116 I HN -0.062 nan 8.210 nan 0.000 0.402 117 V N 1.053 120.970 119.914 0.005 0.000 2.759 117 V HA -0.170 6.745 4.120 4.658 0.000 0.256 117 V C 2.426 178.534 176.094 0.024 0.000 1.080 117 V CA 1.486 63.791 62.300 0.008 0.000 1.101 117 V CB -0.412 31.413 31.823 0.003 0.000 0.698 117 V HN 0.315 nan 8.190 nan 0.000 0.477 118 K N 0.505 120.922 120.400 0.028 0.000 2.243 118 K HA 0.062 7.177 4.320 4.658 0.000 0.201 118 K C 2.224 178.841 176.600 0.029 0.000 1.051 118 K CA 1.356 57.662 56.287 0.030 0.000 0.970 118 K CB -0.219 32.301 32.500 0.033 0.000 0.755 118 K HN 0.705 nan 8.250 nan 0.000 0.465 119 S N 0.114 115.834 115.700 0.033 0.000 2.503 119 S HA 0.007 7.272 4.470 4.658 0.000 0.217 119 S C 0.631 175.256 174.600 0.042 0.000 0.999 119 S CA -0.383 57.839 58.200 0.036 0.000 0.914 119 S CB 0.047 63.270 63.200 0.039 0.000 0.782 119 S HN 0.344 nan 8.310 nan 0.000 0.520 120 Q N -0.169 119.660 119.800 0.049 0.000 2.522 120 Q HA 0.517 7.652 4.340 4.658 0.000 0.285 120 Q C -2.012 174.022 176.000 0.056 0.000 0.982 120 Q CA -1.192 54.646 55.803 0.058 0.000 0.805 120 Q CB 1.079 29.869 28.738 0.088 0.000 1.457 120 Q HN -0.004 nan 8.270 nan 0.000 0.394 121 K N 1.479 121.913 120.400 0.057 0.000 2.258 121 K HA 0.410 7.525 4.320 4.658 0.000 0.284 121 K C -0.506 176.147 176.600 0.088 0.000 1.051 121 K CA -0.446 55.874 56.287 0.056 0.000 0.923 121 K CB 0.862 33.388 32.500 0.044 0.000 1.046 121 K HN 0.361 nan 8.250 nan 0.000 0.474 122 L N 3.310 124.585 121.223 0.087 0.000 2.305 122 L HA 0.186 7.321 4.340 4.658 0.000 0.281 122 L C 1.053 178.002 176.870 0.132 0.000 1.085 122 L CA -0.554 54.370 54.840 0.139 0.000 0.813 122 L CB 0.788 42.879 42.059 0.053 0.000 1.157 122 L HN 0.787 nan 8.230 nan 0.000 0.436 123 T N -2.248 112.405 114.554 0.166 0.000 2.860 123 T HA -0.005 7.140 4.350 4.658 0.000 0.299 123 T C 0.866 175.661 174.700 0.157 0.000 1.045 123 T CA -0.493 61.687 62.100 0.133 0.000 1.071 123 T CB 1.361 70.296 68.868 0.112 0.000 0.985 123 T HN 0.644 nan 8.240 nan 0.000 0.537 124 D N 0.325 120.806 120.400 0.137 0.000 2.123 124 D HA -0.182 7.253 4.640 4.658 0.000 0.196 124 D C 1.636 178.039 176.300 0.170 0.000 0.992 124 D CA 1.778 55.877 54.000 0.166 0.000 0.833 124 D CB -0.369 40.528 40.800 0.161 0.000 0.954 124 D HN 0.836 nan 8.370 nan 0.000 0.455 125 D N -1.456 119.037 120.400 0.155 0.000 2.117 125 D HA -0.220 7.215 4.640 4.658 0.000 0.197 125 D C 1.998 178.456 176.300 0.263 0.000 0.987 125 D CA 1.357 55.468 54.000 0.185 0.000 0.829 125 D CB -0.272 40.614 40.800 0.143 0.000 0.961 125 D HN 0.446 nan 8.370 nan 0.000 0.460 126 H N -0.979 118.167 119.070 0.127 0.000 2.352 126 H HA -0.115 7.236 4.556 4.658 0.000 0.299 126 H C 2.022 177.430 175.328 0.133 0.000 1.097 126 H CA 1.310 57.442 56.048 0.140 0.000 1.311 126 H CB 0.221 30.047 29.762 0.106 0.000 1.377 126 H HN 0.081 nan 8.280 nan 0.000 0.504 127 V N 0.874 120.891 119.914 0.171 0.000 2.295 127 V HA -0.281 6.634 4.120 4.658 0.000 0.246 127 V C 2.366 178.565 176.094 0.175 0.000 1.049 127 V CA 1.908 64.277 62.300 0.115 0.000 1.024 127 V CB -0.649 31.272 31.823 0.162 0.000 0.648 127 V HN 0.485 nan 8.190 nan 0.000 0.447 128 Q N -1.037 118.854 119.800 0.151 0.000 2.096 128 Q HA -0.270 6.865 4.340 4.658 0.000 0.208 128 Q C 2.169 178.221 176.000 0.087 0.000 0.993 128 Q CA 2.461 58.315 55.803 0.085 0.000 0.862 128 Q CB -0.315 28.418 28.738 -0.008 0.000 0.915 128 Q HN 0.651 nan 8.270 nan 0.000 0.416 129 F N 0.603 120.388 119.950 -0.276 0.000 2.163 129 F HA -0.084 7.239 4.527 4.660 0.000 0.297 129 F C 1.676 177.359 175.800 -0.196 0.000 1.094 129 F CA 1.031 58.693 58.000 -0.563 0.000 1.290 129 F CB -0.216 38.526 39.000 -0.430 0.000 1.017 129 F HN -0.025 nan 8.300 nan 0.000 0.483 130 L N -0.326 120.809 121.223 -0.146 0.000 2.027 130 L HA -0.234 6.901 4.340 4.658 0.000 0.206 130 L C 2.416 179.175 176.870 -0.184 0.000 1.074 130 L CA 0.780 55.475 54.840 -0.242 0.000 0.745 130 L CB -0.691 41.255 42.059 -0.188 0.000 0.898 130 L HN 0.099 nan 8.230 nan 0.000 0.433 131 I N -1.046 119.506 120.570 -0.030 0.000 2.353 131 I HA -0.279 6.686 4.170 4.658 0.000 0.248 131 I C 2.487 178.495 176.117 -0.182 0.000 1.119 131 I CA 1.364 62.674 61.300 0.017 0.000 1.417 131 I CB -1.215 36.953 38.000 0.279 0.000 1.078 131 I HN 0.245 nan 8.210 nan 0.000 0.421 132 Y N 2.270 122.320 120.300 -0.417 0.000 2.151 132 Y HA -0.293 7.053 4.550 4.661 0.000 0.284 132 Y C 2.664 178.295 175.900 -0.448 0.000 1.166 132 Y CA 1.979 59.621 58.100 -0.764 0.000 1.163 132 Y CB -0.296 37.836 38.460 -0.546 0.000 0.974 132 Y HN 0.251 nan 8.280 nan 0.000 0.511 133 Q N -0.241 119.299 119.800 -0.433 0.000 2.123 133 Q HA -0.101 7.034 4.340 4.658 0.000 0.199 133 Q C 2.318 178.099 176.000 -0.364 0.000 0.966 133 Q CA 1.694 57.241 55.803 -0.426 0.000 0.845 133 Q CB -0.098 28.388 28.738 -0.420 0.000 0.907 133 Q HN 0.565 nan 8.270 nan 0.000 0.439 134 I N 0.655 121.034 120.570 -0.317 0.000 2.163 134 I HA -0.324 6.641 4.170 4.658 0.000 0.243 134 I C 2.117 178.059 176.117 -0.290 0.000 1.085 134 I CA 1.283 62.425 61.300 -0.263 0.000 1.347 134 I CB -0.293 37.582 38.000 -0.208 0.000 1.044 134 I HN 0.196 nan 8.210 nan 0.000 0.408 135 L N 0.094 121.110 121.223 -0.345 0.000 2.093 135 L HA -0.169 6.966 4.340 4.658 0.000 0.208 135 L C 2.768 179.435 176.870 -0.338 0.000 1.085 135 L CA 1.118 55.766 54.840 -0.320 0.000 0.755 135 L CB -0.531 41.326 42.059 -0.338 0.000 0.904 135 L HN 0.216 nan 8.230 nan 0.000 0.435 136 R N 0.301 120.523 120.500 -0.464 0.000 2.075 136 R HA -0.125 7.010 4.340 4.658 0.000 0.232 136 R C 2.257 178.426 176.300 -0.219 0.000 1.126 136 R CA 1.477 57.377 56.100 -0.334 0.000 0.963 136 R CB -0.436 29.591 30.300 -0.455 0.000 0.858 136 R HN 0.348 nan 8.270 nan 0.000 0.435 137 G N 0.945 109.595 108.800 -0.250 0.000 2.402 137 G HA2 -0.210 6.545 3.960 4.658 0.000 0.216 137 G HA3 -0.210 6.545 3.960 4.658 0.000 0.216 137 G C 1.468 176.188 174.900 -0.300 0.000 1.162 137 G CA 0.345 45.231 45.100 -0.356 0.000 0.777 137 G HN 0.223 nan 8.290 nan 0.000 0.539 138 L N 0.196 121.241 121.223 -0.297 0.000 2.046 138 L HA -0.058 7.077 4.340 4.658 0.000 0.208 138 L C 2.894 179.535 176.870 -0.382 0.000 1.077 138 L CA 1.554 56.145 54.840 -0.415 0.000 0.747 138 L CB -0.316 41.472 42.059 -0.452 0.000 0.896 138 L HN 0.287 nan 8.230 nan 0.000 0.432 139 K N -0.470 119.805 120.400 -0.209 0.000 2.074 139 K HA -0.294 6.821 4.320 4.658 0.000 0.209 139 K C 2.210 178.797 176.600 -0.021 0.000 1.048 139 K CA 2.041 58.288 56.287 -0.066 0.000 0.926 139 K CB -0.342 32.144 32.500 -0.023 0.000 0.713 139 K HN 0.221 nan 8.250 nan 0.000 0.444 140 Y N 1.119 121.282 120.300 -0.229 0.000 2.163 140 Y HA -0.137 7.201 4.550 4.648 0.000 0.288 140 Y C 1.945 177.758 175.900 -0.145 0.000 1.136 140 Y CA 1.620 59.588 58.100 -0.220 0.000 1.147 140 Y CB -0.118 38.031 38.460 -0.518 0.000 0.987 140 Y HN -0.006 nan 8.280 nan 0.000 0.509 141 I N -0.302 120.241 120.570 -0.045 0.000 2.163 141 I HA -0.396 6.569 4.170 4.658 0.000 0.243 141 I C 2.254 178.382 176.117 0.018 0.000 1.085 141 I CA 1.984 63.258 61.300 -0.044 0.000 1.347 141 I CB -0.640 37.344 38.000 -0.028 0.000 1.044 141 I HN 0.345 nan 8.210 nan 0.000 0.408 142 H N -0.150 118.894 119.070 -0.043 0.000 2.421 142 H HA -0.144 7.204 4.556 4.655 0.000 0.298 142 H C 2.516 177.815 175.328 -0.047 0.000 1.087 142 H CA 1.231 57.261 56.048 -0.029 0.000 1.330 142 H CB 0.058 29.814 29.762 -0.010 0.000 1.388 142 H HN 0.411 nan 8.280 nan 0.000 0.526 143 S N 0.599 116.325 115.700 0.044 0.000 2.423 143 S HA -0.064 7.200 4.470 4.658 0.000 0.231 143 S C 2.166 176.728 174.600 -0.062 0.000 1.014 143 S CA 0.621 58.809 58.200 -0.021 0.000 0.965 143 S CB -0.056 63.110 63.200 -0.056 0.000 0.785 143 S HN 0.413 nan 8.310 nan 0.000 0.495 144 A N 0.892 123.650 122.820 -0.103 0.000 2.235 144 A HA 0.226 7.341 4.320 4.658 0.000 0.208 144 A C 0.932 178.500 177.584 -0.026 0.000 1.172 144 A CA 0.750 52.734 52.037 -0.087 0.000 0.786 144 A CB -0.775 18.149 19.000 -0.128 0.000 0.804 144 A HN 0.542 nan 8.150 nan 0.000 0.479 145 D N -1.669 118.731 120.400 -0.001 0.000 2.873 145 D HA -0.121 7.314 4.640 4.658 0.000 0.228 145 D C -0.567 175.747 176.300 0.024 0.000 1.122 145 D CA 0.575 54.581 54.000 0.010 0.000 0.758 145 D CB -1.399 39.405 40.800 0.007 0.000 1.094 145 D HN 0.267 nan 8.370 nan 0.000 0.434 146 I N 0.981 121.581 120.570 0.050 0.000 2.493 146 I HA 0.456 7.421 4.170 4.658 0.000 0.298 146 I C 0.889 177.086 176.117 0.134 0.000 0.998 146 I CA -0.759 60.579 61.300 0.064 0.000 1.137 146 I CB 1.631 39.657 38.000 0.043 0.000 1.310 146 I HN -0.008 nan 8.210 nan 0.000 0.445 147 I N 4.352 124.983 120.570 0.102 0.000 2.441 147 I HA 0.207 7.172 4.170 4.658 0.000 0.295 147 I C 1.128 177.327 176.117 0.137 0.000 0.994 147 I CA -0.492 60.895 61.300 0.144 0.000 1.144 147 I CB 1.916 39.964 38.000 0.079 0.000 1.314 147 I HN 0.623 nan 8.210 nan 0.000 0.445 148 H N 5.393 124.519 119.070 0.093 0.000 2.307 148 H HA 0.029 7.380 4.556 4.659 0.000 0.303 148 H C 1.255 176.592 175.328 0.016 0.000 1.073 148 H CA 1.944 58.011 56.048 0.033 0.000 1.338 148 H CB 0.292 30.060 29.762 0.010 0.000 1.389 148 H HN 0.617 nan 8.280 nan 0.000 0.503 149 R N -1.751 118.879 120.500 0.217 0.000 3.590 149 R HA -0.180 6.955 4.340 4.658 0.000 0.463 149 R C -0.509 175.879 176.300 0.148 0.000 0.657 149 R CA 1.348 57.508 56.100 0.100 0.000 1.512 149 R CB -1.478 28.827 30.300 0.010 0.000 2.154 149 R HN 0.415 nan 8.270 nan 0.000 0.409 150 D N 0.260 120.874 120.400 0.357 0.000 2.952 150 D HA 0.209 7.644 4.640 4.658 0.000 0.373 150 D C -0.806 175.620 176.300 0.210 0.000 1.360 150 D CA -0.187 53.971 54.000 0.262 0.000 0.788 150 D CB 0.377 41.278 40.800 0.168 0.000 1.192 150 D HN 0.097 nan 8.370 nan 0.000 0.462 151 L N 2.435 123.663 121.223 0.007 0.000 2.565 151 L HA 0.145 7.280 4.340 4.658 0.000 0.275 151 L C 0.347 177.104 176.870 -0.188 0.000 1.137 151 L CA 0.649 55.315 54.840 -0.291 0.000 0.915 151 L CB -0.128 41.770 42.059 -0.268 0.000 1.232 151 L HN 0.151 nan 8.230 nan 0.000 0.473 152 K N 3.084 123.328 120.400 -0.259 0.000 2.509 152 K HA 0.527 7.642 4.320 4.658 0.000 0.266 152 K C -2.587 173.786 176.600 -0.378 0.000 0.987 152 K CA -1.766 54.211 56.287 -0.516 0.000 0.868 152 K CB 1.274 33.564 32.500 -0.350 0.000 1.421 152 K HN -0.145 nan 8.250 nan 0.000 0.444 153 P HA -0.237 nan 4.420 nan 0.000 0.217 153 P C 0.952 178.206 177.300 -0.077 0.000 1.148 153 P CA 1.663 64.640 63.100 -0.205 0.000 0.828 153 P CB 0.047 31.657 31.700 -0.150 0.000 0.783 154 S N -2.502 113.166 115.700 -0.054 0.000 2.607 154 S HA 0.026 7.291 4.470 4.658 0.000 0.224 154 S C 1.296 176.001 174.600 0.175 0.000 0.969 154 S CA 0.457 58.663 58.200 0.010 0.000 0.927 154 S CB -1.179 62.007 63.200 -0.023 0.000 0.772 154 S HN 0.213 nan 8.310 nan 0.000 0.533 155 N N 0.426 119.209 118.700 0.138 0.000 2.203 155 N HA 0.358 7.893 4.740 4.658 0.000 0.207 155 N C -0.993 174.571 175.510 0.091 0.000 1.130 155 N CA -0.070 53.103 53.050 0.206 0.000 0.861 155 N CB 0.392 38.958 38.487 0.132 0.000 1.005 155 N HN 0.333 nan 8.380 nan 0.000 0.507 156 L N 1.395 122.672 121.223 0.091 0.000 2.345 156 L HA 0.556 7.691 4.340 4.658 0.000 0.274 156 L C -0.343 176.583 176.870 0.094 0.000 0.999 156 L CA -0.783 54.061 54.840 0.007 0.000 0.849 156 L CB 1.481 43.491 42.059 -0.081 0.000 1.220 156 L HN -0.052 nan 8.230 nan 0.000 0.422 157 A N 3.766 126.639 122.820 0.089 0.000 2.401 157 A HA 0.654 7.769 4.320 4.658 0.000 0.259 157 A C -0.217 177.389 177.584 0.037 0.000 1.103 157 A CA -0.234 51.885 52.037 0.136 0.000 0.789 157 A CB 0.743 19.797 19.000 0.089 0.000 1.035 157 A HN 0.432 nan 8.150 nan 0.000 0.491 158 V N 4.773 124.716 119.914 0.048 0.000 2.447 158 V HA 0.222 7.137 4.120 4.658 0.000 0.292 158 V C -0.084 176.035 176.094 0.042 0.000 1.021 158 V CA -1.032 61.278 62.300 0.017 0.000 0.850 158 V CB 1.198 33.028 31.823 0.012 0.000 1.005 158 V HN 1.100 nan 8.190 nan 0.000 0.426 159 N N 4.398 123.118 118.700 0.033 0.000 2.322 159 N HA 0.097 7.632 4.740 4.658 0.000 0.270 159 N C 1.210 176.754 175.510 0.056 0.000 1.286 159 N CA -0.027 53.047 53.050 0.040 0.000 0.948 159 N CB 0.470 38.968 38.487 0.019 0.000 1.164 159 N HN 0.668 nan 8.380 nan 0.000 0.551 160 E N -1.462 118.767 120.200 0.048 0.000 2.204 160 E HA -0.245 6.900 4.350 4.658 0.000 0.195 160 E C -0.223 176.413 176.600 0.061 0.000 0.990 160 E CA 1.501 57.931 56.400 0.051 0.000 0.821 160 E CB -0.359 29.363 29.700 0.037 0.000 0.750 160 E HN 0.730 nan 8.360 nan 0.000 0.477 161 D N -0.025 120.418 120.400 0.072 0.000 2.427 161 D HA 0.118 7.553 4.640 4.658 0.000 0.224 161 D C -0.488 175.926 176.300 0.191 0.000 1.157 161 D CA 0.082 54.139 54.000 0.095 0.000 0.828 161 D CB 0.024 40.868 40.800 0.074 0.000 0.974 161 D HN -0.047 nan 8.370 nan 0.000 0.498 162 S N -0.259 115.552 115.700 0.184 0.000 3.490 162 S HA -0.226 7.039 4.470 4.658 0.000 0.301 162 S C -0.046 174.615 174.600 0.102 0.000 1.233 162 S CA 0.466 58.809 58.200 0.238 0.000 0.914 162 S CB -1.569 61.909 63.200 0.464 0.000 1.047 162 S HN 0.554 nan 8.310 nan 0.000 0.602 163 E N 0.473 120.716 120.200 0.073 0.000 2.257 163 E HA 0.414 7.559 4.350 4.658 0.000 0.278 163 E C -0.024 176.520 176.600 -0.093 0.000 1.049 163 E CA -0.085 56.293 56.400 -0.038 0.000 0.876 163 E CB 0.778 30.488 29.700 0.016 0.000 1.035 163 E HN 0.434 nan 8.360 nan 0.000 0.419 164 L N 3.562 124.677 121.223 -0.181 0.000 2.317 164 L HA 0.401 7.536 4.340 4.658 0.000 0.281 164 L C -0.866 175.929 176.870 -0.125 0.000 1.024 164 L CA -0.470 54.278 54.840 -0.154 0.000 0.810 164 L CB 0.673 42.600 42.059 -0.219 0.000 1.240 164 L HN 0.368 nan 8.230 nan 0.000 0.427 165 K N 5.964 126.308 120.400 -0.092 0.000 2.324 165 K HA 0.523 7.638 4.320 4.658 0.000 0.253 165 K C -1.189 175.351 176.600 -0.101 0.000 0.932 165 K CA -0.689 55.546 56.287 -0.086 0.000 0.799 165 K CB 2.456 34.914 32.500 -0.070 0.000 1.154 165 K HN 0.532 nan 8.250 nan 0.000 0.425 166 I N 5.093 125.604 120.570 -0.098 0.000 2.365 166 I HA 0.254 7.219 4.170 4.658 0.000 0.291 166 I C -0.199 175.880 176.117 -0.063 0.000 1.004 166 I CA -0.659 60.586 61.300 -0.091 0.000 1.311 166 I CB 0.508 38.453 38.000 -0.091 0.000 1.401 166 I HN 0.360 nan 8.210 nan 0.000 0.491 167 L N 3.413 124.603 121.223 -0.056 0.000 2.630 167 L HA 0.650 7.785 4.340 4.658 0.000 0.249 167 L C -1.187 175.682 176.870 -0.002 0.000 1.130 167 L CA -0.788 53.996 54.840 -0.093 0.000 0.987 167 L CB 0.810 42.692 42.059 -0.294 0.000 1.575 167 L HN 0.356 nan 8.230 nan 0.000 0.386 168 D N 0.248 120.583 120.400 -0.109 0.000 2.454 168 D HA 0.350 7.785 4.640 4.658 0.000 0.247 168 D C -0.480 175.802 176.300 -0.030 0.000 1.129 168 D CA -0.156 53.814 54.000 -0.051 0.000 0.877 168 D CB 0.843 41.569 40.800 -0.123 0.000 1.082 168 D HN 0.409 nan 8.370 nan 0.000 0.537 169 F N 1.952 121.907 119.950 0.010 0.000 2.695 169 F HA 0.162 7.488 4.527 4.666 0.000 0.301 169 F C 1.862 177.657 175.800 -0.009 0.000 1.182 169 F CA 0.106 58.106 58.000 -0.000 0.000 1.412 169 F CB -0.402 38.600 39.000 0.003 0.000 1.056 169 F HN 0.607 nan 8.300 nan 0.000 0.522 170 G N 0.292 109.182 108.800 0.151 0.000 2.672 170 G HA2 -0.320 6.435 3.960 4.658 0.000 0.324 170 G HA3 -0.320 6.435 3.960 4.658 0.000 0.324 170 G C 0.628 175.571 174.900 0.071 0.000 1.286 170 G CA 0.405 45.553 45.100 0.081 0.000 1.004 170 G HN 0.169 nan 8.290 nan 0.000 0.548 171 L N 0.525 121.775 121.223 0.044 0.000 3.122 171 L HA 0.273 7.408 4.340 4.658 0.000 0.274 171 L C 2.063 178.923 176.870 -0.018 0.000 1.222 171 L CA 0.057 54.904 54.840 0.013 0.000 1.028 171 L CB -0.871 41.189 42.059 0.001 0.000 1.386 171 L HN 0.843 nan 8.230 nan 0.000 0.578 184 A N 4.165 126.369 122.820 -1.027 0.000 2.401 184 A HA 0.624 7.739 4.320 4.658 0.000 0.259 184 A C 1.204 178.524 177.584 -0.439 0.000 1.103 184 A CA 0.569 52.083 52.037 -0.872 0.000 0.789 184 A CB 1.065 19.252 19.000 -1.354 0.000 1.035 184 A HN 1.233 nan 8.150 nan 0.000 0.491 185 T N 1.084 115.534 114.554 -0.173 0.000 2.788 185 T HA -0.171 6.974 4.350 4.658 0.000 0.268 185 T C 1.990 176.704 174.700 0.024 0.000 1.044 185 T CA 1.980 64.096 62.100 0.027 0.000 1.139 185 T CB -0.261 68.618 68.868 0.019 0.000 0.867 185 T HN 0.831 nan 8.240 nan 0.000 0.454 186 R N -0.220 120.210 120.500 -0.118 0.000 2.237 186 R HA -0.070 7.065 4.340 4.658 0.000 0.219 186 R C 1.664 177.992 176.300 0.046 0.000 1.080 186 R CA 0.995 57.032 56.100 -0.106 0.000 0.995 186 R CB -0.475 29.738 30.300 -0.146 0.000 0.875 186 R HN 0.382 nan 8.270 nan 0.000 0.462 187 W N 0.306 121.535 121.300 -0.119 0.000 2.519 187 W HA 0.019 7.475 4.660 4.659 0.000 0.266 187 W C 0.653 176.930 176.519 -0.405 0.000 1.253 187 W CA 0.219 57.370 57.345 -0.323 0.000 1.274 187 W CB -0.466 28.636 29.460 -0.597 0.000 1.114 187 W HN 0.157 nan 8.180 nan 0.000 0.596 188 Y N -0.977 119.538 120.300 0.358 0.000 2.481 188 Y HA 0.284 7.630 4.550 4.660 0.000 0.247 188 Y C 1.252 177.348 175.900 0.326 0.000 1.151 188 Y CA -0.487 57.798 58.100 0.309 0.000 1.238 188 Y CB 0.012 38.587 38.460 0.191 0.000 1.179 188 Y HN -0.491 nan 8.280 nan 0.000 0.524 189 R N 1.893 122.575 120.500 0.303 0.000 2.298 189 R HA 0.440 7.575 4.340 4.658 0.000 0.310 189 R C 0.190 176.483 176.300 -0.012 0.000 1.068 189 R CA -0.238 55.935 56.100 0.120 0.000 0.957 189 R CB 0.887 31.154 30.300 -0.055 0.000 1.003 189 R HN 0.200 nan 8.270 nan 0.000 0.454 190 A N 6.205 128.911 122.820 -0.190 0.000 2.531 190 A HA 0.126 7.241 4.320 4.658 0.000 0.236 190 A C -1.100 176.115 177.584 -0.615 0.000 1.062 190 A CA -0.951 50.622 52.037 -0.774 0.000 0.760 190 A CB 0.037 18.758 19.000 -0.466 0.000 0.995 190 A HN 0.496 nan 8.150 nan 0.000 0.501 191 P HA -0.254 nan 4.420 nan 0.000 0.216 191 P C 1.114 178.296 177.300 -0.196 0.000 1.150 191 P CA 1.785 64.622 63.100 -0.438 0.000 0.843 191 P CB 0.008 31.413 31.700 -0.492 0.000 0.787 192 E N 0.413 120.490 120.200 -0.205 0.000 2.204 192 E HA -0.132 7.013 4.350 4.658 0.000 0.194 192 E C 2.115 178.868 176.600 0.254 0.000 0.989 192 E CA 0.940 57.378 56.400 0.062 0.000 0.824 192 E CB -1.038 28.522 29.700 -0.234 0.000 0.756 192 E HN 0.304 nan 8.360 nan 0.000 0.477 193 I N 0.741 121.299 120.570 -0.020 0.000 2.252 193 I HA -0.194 6.771 4.170 4.658 0.000 0.245 193 I C 2.673 178.820 176.117 0.049 0.000 1.102 193 I CA 1.127 62.380 61.300 -0.078 0.000 1.385 193 I CB -0.311 37.475 38.000 -0.357 0.000 1.064 193 I HN 0.052 nan 8.210 nan 0.000 0.414 194 M N -0.131 119.459 119.600 -0.017 0.000 2.557 194 M HA -0.086 7.189 4.480 4.658 0.000 0.259 194 M C 1.327 177.690 176.300 0.106 0.000 1.086 194 M CA 0.963 56.286 55.300 0.038 0.000 1.096 194 M CB 0.010 32.556 32.600 -0.089 0.000 1.424 194 M HN 0.166 nan 8.290 nan 0.000 0.488 195 L N 0.188 121.487 121.223 0.127 0.000 2.592 195 L HA 0.121 7.256 4.340 4.658 0.000 0.227 195 L C 0.663 177.611 176.870 0.131 0.000 1.127 195 L CA 0.408 55.328 54.840 0.134 0.000 0.884 195 L CB -1.008 41.172 42.059 0.203 0.000 1.065 195 L HN 0.368 nan 8.230 nan 0.000 0.457 196 N N -0.916 117.898 118.700 0.191 0.000 2.735 196 N HA -0.276 7.259 4.740 4.658 0.000 0.248 196 N C -0.396 175.204 175.510 0.150 0.000 1.083 196 N CA 0.199 53.359 53.050 0.183 0.000 0.703 196 N CB -1.020 37.515 38.487 0.079 0.000 1.005 196 N HN 0.299 nan 8.380 nan 0.000 0.550 197 W N 0.271 121.584 121.300 0.022 0.000 2.264 197 W HA 0.035 7.490 4.660 4.658 0.000 0.331 197 W C 1.552 177.766 176.519 -0.509 0.000 1.364 197 W CA -0.137 57.074 57.345 -0.224 0.000 1.253 197 W CB 0.267 29.572 29.460 -0.258 0.000 1.215 197 W HN 0.298 nan 8.180 nan 0.000 0.561 198 M N 3.978 123.497 119.600 -0.134 0.000 2.254 198 M HA -0.132 7.143 4.480 4.658 0.000 0.265 198 M C 0.821 176.968 176.300 -0.255 0.000 1.066 198 M CA 1.585 56.824 55.300 -0.102 0.000 1.123 198 M CB -0.503 32.136 32.600 0.064 0.000 1.388 198 M HN 0.198 nan 8.290 nan 0.000 0.425 199 H N -1.913 116.957 119.070 -0.334 0.000 2.489 199 H HA 0.412 7.763 4.556 4.657 0.000 0.343 199 H C -1.661 173.397 175.328 -0.450 0.000 1.086 199 H CA -0.914 54.959 56.048 -0.292 0.000 1.198 199 H CB -0.087 29.628 29.762 -0.079 0.000 1.490 199 H HN 0.019 nan 8.280 nan 0.000 0.504 200 Y N 1.381 121.693 120.300 0.021 0.000 2.429 200 Y HA 0.213 7.557 4.550 4.656 0.000 0.342 200 Y C 0.456 176.322 175.900 -0.058 0.000 1.004 200 Y CA -0.911 57.145 58.100 -0.073 0.000 1.075 200 Y CB 1.493 39.922 38.460 -0.052 0.000 1.214 200 Y HN 0.639 nan 8.280 nan 0.000 0.455 201 N N 0.860 119.608 118.700 0.080 0.000 2.483 201 N HA 0.131 7.666 4.740 4.658 0.000 0.269 201 N C 0.649 176.143 175.510 -0.026 0.000 1.209 201 N CA -0.122 52.931 53.050 0.004 0.000 0.969 201 N CB 0.751 39.218 38.487 -0.034 0.000 1.173 201 N HN 0.635 nan 8.380 nan 0.000 0.475 202 Q N -0.346 119.369 119.800 -0.140 0.000 2.291 202 Q HA -0.142 6.993 4.340 4.658 0.000 0.206 202 Q C 1.313 177.217 176.000 -0.160 0.000 0.976 202 Q CA 0.975 56.572 55.803 -0.343 0.000 0.875 202 Q CB -0.092 28.111 28.738 -0.892 0.000 0.927 202 Q HN 0.674 nan 8.270 nan 0.000 0.450 203 T N 0.608 115.124 114.554 -0.063 0.000 2.869 203 T HA -0.139 7.006 4.350 4.658 0.000 0.270 203 T C 1.856 176.612 174.700 0.093 0.000 1.082 203 T CA 1.311 63.434 62.100 0.039 0.000 1.123 203 T CB -0.291 68.588 68.868 0.019 0.000 0.856 203 T HN 0.375 nan 8.240 nan 0.000 0.499 204 V N -0.404 119.539 119.914 0.049 0.000 2.490 204 V HA -0.088 6.827 4.120 4.658 0.000 0.250 204 V C 2.144 178.333 176.094 0.158 0.000 1.061 204 V CA 2.173 64.505 62.300 0.052 0.000 1.064 204 V CB -0.746 31.026 31.823 -0.084 0.000 0.670 204 V HN 0.309 nan 8.190 nan 0.000 0.461 205 D N 0.563 121.066 120.400 0.171 0.000 2.144 205 D HA -0.031 7.404 4.640 4.658 0.000 0.200 205 D C 2.188 178.593 176.300 0.175 0.000 0.978 205 D CA 1.290 55.404 54.000 0.190 0.000 0.833 205 D CB -0.112 40.849 40.800 0.269 0.000 0.961 205 D HN 0.413 nan 8.370 nan 0.000 0.470 206 I N 0.491 121.181 120.570 0.200 0.000 2.394 206 I HA -0.203 6.762 4.170 4.658 0.000 0.251 206 I C 2.308 178.527 176.117 0.170 0.000 1.136 206 I CA 0.604 61.998 61.300 0.156 0.000 1.425 206 I CB -0.930 37.162 38.000 0.154 0.000 1.079 206 I HN 0.283 nan 8.210 nan 0.000 0.425 207 W N 2.077 123.417 121.300 0.067 0.000 2.335 207 W HA -0.248 7.205 4.660 4.656 0.000 0.311 207 W C 2.491 179.084 176.519 0.123 0.000 1.213 207 W CA 1.884 59.282 57.345 0.089 0.000 1.274 207 W CB -0.288 29.210 29.460 0.064 0.000 1.148 207 W HN 0.097 nan 8.180 nan 0.000 0.498 208 S N 0.881 116.758 115.700 0.294 0.000 2.370 208 S HA -0.205 7.060 4.470 4.658 0.000 0.226 208 S C 1.844 176.491 174.600 0.079 0.000 1.033 208 S CA 1.874 60.210 58.200 0.227 0.000 1.011 208 S CB -0.859 62.457 63.200 0.193 0.000 0.852 208 S HN 0.151 nan 8.310 nan 0.000 0.457 209 V N 1.882 121.808 119.914 0.021 0.000 2.332 209 V HA -0.179 6.736 4.120 4.658 0.000 0.248 209 V C 2.661 178.721 176.094 -0.058 0.000 1.055 209 V CA 1.925 64.209 62.300 -0.028 0.000 1.038 209 V CB -1.681 30.128 31.823 -0.024 0.000 0.651 209 V HN 0.588 nan 8.190 nan 0.000 0.450 210 G N -0.939 107.796 108.800 -0.109 0.000 2.446 210 G HA2 -0.289 6.466 3.960 4.658 0.000 0.217 210 G HA3 -0.289 6.466 3.960 4.658 0.000 0.217 210 G C 1.727 176.499 174.900 -0.212 0.000 1.168 210 G CA 1.418 46.399 45.100 -0.199 0.000 0.771 210 G HN 0.548 nan 8.290 nan 0.000 0.551 211 C N 0.284 119.480 119.300 -0.173 0.000 2.429 211 C HA 0.045 7.300 4.460 4.658 0.000 0.277 211 C C 2.855 177.886 174.990 0.069 0.000 1.262 211 C CA 0.548 59.534 59.018 -0.053 0.000 1.733 211 C CB -0.994 26.848 27.740 0.170 0.000 2.010 211 C HN 0.474 nan 8.230 nan 0.000 0.483 212 I N 0.236 120.860 120.570 0.089 0.000 2.233 212 I HA -0.242 6.723 4.170 4.658 0.000 0.243 212 I C 2.655 178.756 176.117 -0.027 0.000 1.093 212 I CA 1.538 62.861 61.300 0.039 0.000 1.380 212 I CB -0.486 37.475 38.000 -0.064 0.000 1.067 212 I HN 0.341 nan 8.210 nan 0.000 0.413 213 M N 0.935 120.496 119.600 -0.065 0.000 2.080 213 M HA -0.250 7.025 4.480 4.658 0.000 0.260 213 M C 2.472 178.685 176.300 -0.146 0.000 1.068 213 M CA 2.313 57.561 55.300 -0.087 0.000 1.109 213 M CB -0.164 32.373 32.600 -0.104 0.000 1.342 213 M HN 0.277 nan 8.290 nan 0.000 0.405 214 A N -0.048 122.643 122.820 -0.216 0.000 1.917 214 A HA -0.284 6.831 4.320 4.658 0.000 0.219 214 A C 1.970 179.500 177.584 -0.090 0.000 1.182 214 A CA 2.260 54.143 52.037 -0.256 0.000 0.633 214 A CB -1.044 17.799 19.000 -0.261 0.000 0.819 214 A HN 0.754 nan 8.150 nan 0.000 0.448 215 E N -0.287 119.881 120.200 -0.054 0.000 2.208 215 E HA -0.086 7.059 4.350 4.658 0.000 0.193 215 E C 1.814 178.408 176.600 -0.011 0.000 0.988 215 E CA 0.702 57.094 56.400 -0.013 0.000 0.828 215 E CB -0.156 29.575 29.700 0.051 0.000 0.763 215 E HN 0.665 nan 8.360 nan 0.000 0.478 216 L N 0.429 121.637 121.223 -0.025 0.000 2.217 216 L HA -0.092 7.043 4.340 4.658 0.000 0.211 216 L C 2.369 179.232 176.870 -0.011 0.000 1.107 216 L CA 0.461 55.285 54.840 -0.027 0.000 0.783 216 L CB -0.250 41.782 42.059 -0.044 0.000 0.919 216 L HN 0.235 nan 8.230 nan 0.000 0.442 217 L N -0.360 120.850 121.223 -0.022 0.000 2.109 217 L HA -0.115 7.020 4.340 4.658 0.000 0.207 217 L C 2.624 179.510 176.870 0.028 0.000 1.086 217 L CA 1.773 56.609 54.840 -0.005 0.000 0.760 217 L CB -0.487 41.531 42.059 -0.070 0.000 0.910 217 L HN 0.415 nan 8.230 nan 0.000 0.437 218 T N -5.246 109.328 114.554 0.032 0.000 2.990 218 T HA 0.255 7.400 4.350 4.658 0.000 0.249 218 T C 1.515 176.218 174.700 0.004 0.000 1.039 218 T CA 0.579 62.699 62.100 0.033 0.000 1.036 218 T CB 0.891 69.787 68.868 0.047 0.000 0.994 218 T HN 0.379 nan 8.240 nan 0.000 0.489 219 G N 2.553 111.353 108.800 -0.000 0.000 2.199 219 G HA2 -0.242 6.513 3.960 4.658 0.000 0.254 219 G HA3 -0.242 6.513 3.960 4.658 0.000 0.254 219 G C 0.151 175.040 174.900 -0.018 0.000 0.982 219 G CA 0.125 45.223 45.100 -0.004 0.000 0.632 219 G HN 0.956 nan 8.290 nan 0.000 0.529 220 R N 0.181 120.656 120.500 -0.041 0.000 2.740 220 R HA 0.655 7.790 4.340 4.658 0.000 0.282 220 R C -0.338 175.893 176.300 -0.115 0.000 0.969 220 R CA -0.385 55.666 56.100 -0.082 0.000 0.918 220 R CB 0.642 30.875 30.300 -0.111 0.000 1.175 220 R HN 0.055 nan 8.270 nan 0.000 0.464 221 T N 2.864 117.315 114.554 -0.171 0.000 2.849 221 T HA -0.074 7.071 4.350 4.658 0.000 0.289 221 T C 1.312 175.814 174.700 -0.330 0.000 1.010 221 T CA -0.130 61.809 62.100 -0.268 0.000 1.161 221 T CB 0.313 68.830 68.868 -0.584 0.000 0.989 221 T HN 0.526 nan 8.240 nan 0.000 0.523 222 L N 3.095 124.104 121.223 -0.357 0.000 2.027 222 L HA 0.235 7.370 4.340 4.658 0.000 0.206 222 L C 0.475 176.938 176.870 -0.680 0.000 1.074 222 L CA 1.619 56.114 54.840 -0.575 0.000 0.745 222 L CB -0.194 41.401 42.059 -0.773 0.000 0.898 222 L HN 0.706 nan 8.230 nan 0.000 0.433 223 F N 1.262 121.081 119.950 -0.218 0.000 2.564 223 F HA 0.378 7.700 4.527 4.657 0.000 0.361 223 F C -2.028 173.549 175.800 -0.372 0.000 1.161 223 F CA -1.733 56.157 58.000 -0.184 0.000 1.198 223 F CB 0.710 39.697 39.000 -0.020 0.000 1.424 223 F HN 0.011 nan 8.300 nan 0.000 0.517 224 P HA 0.118 nan 4.420 nan 0.000 0.225 224 P C 0.524 177.674 177.300 -0.249 0.000 1.813 224 P CA 0.174 62.739 63.100 -0.892 0.000 1.013 224 P CB 0.269 31.495 31.700 -0.790 0.000 1.961 225 G N 1.170 110.030 108.800 0.101 0.000 2.441 225 G HA2 0.200 6.955 3.960 4.658 0.000 0.243 225 G HA3 0.200 6.955 3.960 4.658 0.000 0.243 225 G C 1.172 176.290 174.900 0.365 0.000 1.281 225 G CA -0.138 45.109 45.100 0.244 0.000 0.854 225 G HN 0.324 nan 8.290 nan 0.000 0.560 226 T N -1.635 113.057 114.554 0.231 0.000 3.067 226 T HA 0.152 7.297 4.350 4.658 0.000 0.261 226 T C 0.479 175.287 174.700 0.179 0.000 1.110 226 T CA 0.978 63.204 62.100 0.211 0.000 1.113 226 T CB -0.142 68.806 68.868 0.133 0.000 0.917 226 T HN 0.712 nan 8.240 nan 0.000 0.499 227 D N -1.480 119.031 120.400 0.184 0.000 2.692 227 D HA 0.186 7.621 4.640 4.658 0.000 0.303 227 D C 0.259 176.717 176.300 0.265 0.000 1.278 227 D CA -0.930 53.181 54.000 0.186 0.000 0.852 227 D CB 0.036 40.885 40.800 0.082 0.000 1.375 227 D HN 0.106 nan 8.370 nan 0.000 0.453 228 H N -0.804 118.286 119.070 0.035 0.000 2.495 228 H HA 0.035 7.386 4.556 4.658 0.000 0.287 228 H C 1.201 176.543 175.328 0.023 0.000 1.033 228 H CA 0.314 56.379 56.048 0.028 0.000 1.307 228 H CB 0.348 30.114 29.762 0.006 0.000 1.401 228 H HN 0.221 nan 8.280 nan 0.000 0.555 229 I N 0.891 121.545 120.570 0.141 0.000 2.233 229 I HA -0.198 6.767 4.170 4.658 0.000 0.243 229 I C 2.187 178.371 176.117 0.112 0.000 1.093 229 I CA 1.070 62.425 61.300 0.092 0.000 1.380 229 I CB -0.938 37.080 38.000 0.031 0.000 1.067 229 I HN 0.208 nan 8.210 nan 0.000 0.413 230 D N 0.648 121.114 120.400 0.110 0.000 2.104 230 D HA -0.267 7.168 4.640 4.658 0.000 0.194 230 D C 2.166 178.524 176.300 0.096 0.000 0.994 230 D CA 1.545 55.607 54.000 0.103 0.000 0.830 230 D CB 0.021 40.886 40.800 0.108 0.000 0.959 230 D HN 0.159 nan 8.370 nan 0.000 0.452 231 Q N -0.018 119.849 119.800 0.111 0.000 2.077 231 Q HA -0.137 6.998 4.340 4.658 0.000 0.206 231 Q C 2.319 178.313 176.000 -0.010 0.000 0.989 231 Q CA 1.523 57.373 55.803 0.079 0.000 0.853 231 Q CB -0.554 28.227 28.738 0.071 0.000 0.907 231 Q HN 0.424 nan 8.270 nan 0.000 0.418 232 L N -0.241 120.986 121.223 0.006 0.000 2.046 232 L HA -0.217 6.918 4.340 4.658 0.000 0.208 232 L C 2.358 179.225 176.870 -0.006 0.000 1.077 232 L CA 1.659 56.488 54.840 -0.018 0.000 0.747 232 L CB -0.356 41.731 42.059 0.046 0.000 0.896 232 L HN 0.164 nan 8.230 nan 0.000 0.432 233 K N 0.040 120.467 120.400 0.046 0.000 2.063 233 K HA -0.160 6.955 4.320 4.658 0.000 0.208 233 K C 2.038 178.655 176.600 0.028 0.000 1.048 233 K CA 1.277 57.591 56.287 0.046 0.000 0.928 233 K CB -0.238 32.304 32.500 0.069 0.000 0.713 233 K HN 0.207 nan 8.250 nan 0.000 0.442 234 L N 0.488 121.729 121.223 0.030 0.000 2.093 234 L HA -0.159 6.976 4.340 4.658 0.000 0.208 234 L C 2.283 179.163 176.870 0.016 0.000 1.085 234 L CA 1.037 55.927 54.840 0.084 0.000 0.755 234 L CB -0.439 41.716 42.059 0.160 0.000 0.904 234 L HN 0.176 nan 8.230 nan 0.000 0.435 235 I N -0.131 120.273 120.570 -0.277 0.000 2.142 235 I HA -0.317 6.648 4.170 4.658 0.000 0.240 235 I C 2.443 178.515 176.117 -0.076 0.000 1.078 235 I CA 1.398 62.387 61.300 -0.519 0.000 1.343 235 I CB -0.259 37.450 38.000 -0.486 0.000 1.046 235 I HN 0.190 nan 8.210 nan 0.000 0.405 236 L N 0.286 121.493 121.223 -0.026 0.000 2.127 236 L HA -0.223 6.912 4.340 4.658 0.000 0.211 236 L C 2.738 179.653 176.870 0.074 0.000 1.089 236 L CA 1.221 56.083 54.840 0.038 0.000 0.757 236 L CB -0.691 41.380 42.059 0.020 0.000 0.899 236 L HN 0.289 nan 8.230 nan 0.000 0.434 237 R N 0.488 121.032 120.500 0.073 0.000 2.105 237 R HA -0.227 6.908 4.340 4.658 0.000 0.239 237 R C 2.252 178.620 176.300 0.113 0.000 1.135 237 R CA 1.638 57.786 56.100 0.080 0.000 0.967 237 R CB -0.137 30.204 30.300 0.070 0.000 0.861 237 R HN 0.257 nan 8.270 nan 0.000 0.442 238 L N 0.140 121.475 121.223 0.186 0.000 2.145 238 L HA -0.011 7.124 4.340 4.658 0.000 0.201 238 L C 2.034 179.081 176.870 0.296 0.000 1.075 238 L CA 1.211 56.176 54.840 0.208 0.000 0.773 238 L CB 0.200 42.439 42.059 0.299 0.000 0.936 238 L HN 0.151 nan 8.230 nan 0.000 0.451 239 V N -2.352 117.752 119.914 0.316 0.000 3.506 239 V HA 0.553 7.468 4.120 4.658 0.000 0.263 239 V C 0.974 177.193 176.094 0.209 0.000 1.203 239 V CA 0.211 62.713 62.300 0.337 0.000 1.133 239 V CB -1.228 30.815 31.823 0.366 0.000 0.802 239 V HN 0.614 nan 8.190 nan 0.000 0.459 240 G N 1.031 109.923 108.800 0.153 0.000 2.692 240 G HA2 -0.008 6.747 3.960 4.658 0.000 0.686 240 G HA3 -0.008 6.747 3.960 4.658 0.000 0.686 240 G C -0.271 174.674 174.900 0.075 0.000 1.243 240 G CA -0.322 44.837 45.100 0.100 0.000 0.782 240 G HN 1.282 nan 8.290 nan 0.000 0.625 241 T N 0.767 115.351 114.554 0.050 0.000 2.898 241 T HA 0.625 7.770 4.350 4.658 0.000 0.301 241 T C -1.515 173.209 174.700 0.040 0.000 1.049 241 T CA -0.425 61.696 62.100 0.035 0.000 1.095 241 T CB 1.381 70.257 68.868 0.014 0.000 0.976 241 T HN 0.679 nan 8.240 nan 0.000 0.539 242 P HA 0.314 nan 4.420 nan 0.000 0.272 242 P C 0.588 177.913 177.300 0.040 0.000 1.223 242 P CA -0.287 62.841 63.100 0.047 0.000 0.784 242 P CB 0.292 32.027 31.700 0.057 0.000 0.923 243 G N 0.155 108.980 108.800 0.041 0.000 2.563 243 G HA2 0.349 7.104 3.960 4.658 0.000 0.283 243 G HA3 0.349 7.104 3.960 4.658 0.000 0.283 243 G C 1.163 176.086 174.900 0.038 0.000 1.309 243 G CA -0.007 45.114 45.100 0.035 0.000 1.022 243 G HN 0.484 nan 8.290 nan 0.000 0.501 244 A N -0.380 122.459 122.820 0.032 0.000 1.883 244 A HA -0.100 7.015 4.320 4.658 0.000 0.217 244 A C 2.206 179.814 177.584 0.041 0.000 1.186 244 A CA 2.266 54.322 52.037 0.032 0.000 0.624 244 A CB -0.497 18.518 19.000 0.025 0.000 0.822 244 A HN 0.720 nan 8.150 nan 0.000 0.444 245 E N 0.432 120.658 120.200 0.043 0.000 2.106 245 E HA -0.144 7.001 4.350 4.658 0.000 0.192 245 E C 2.045 178.688 176.600 0.072 0.000 0.984 245 E CA 1.135 57.566 56.400 0.051 0.000 0.806 245 E CB -0.788 28.938 29.700 0.044 0.000 0.750 245 E HN 0.589 nan 8.360 nan 0.000 0.458 246 L N 0.380 121.647 121.223 0.074 0.000 2.027 246 L HA -0.070 7.065 4.340 4.658 0.000 0.206 246 L C 2.899 179.847 176.870 0.130 0.000 1.074 246 L CA 0.849 55.751 54.840 0.104 0.000 0.745 246 L CB -0.396 41.712 42.059 0.081 0.000 0.898 246 L HN 0.152 nan 8.230 nan 0.000 0.433 247 L N 0.099 121.375 121.223 0.089 0.000 2.081 247 L HA -0.304 6.831 4.340 4.658 0.000 0.212 247 L C 2.620 179.529 176.870 0.065 0.000 1.080 247 L CA 1.595 56.479 54.840 0.074 0.000 0.754 247 L CB -0.337 41.750 42.059 0.047 0.000 0.893 247 L HN 0.313 nan 8.230 nan 0.000 0.433 248 K N 0.161 120.599 120.400 0.064 0.000 2.288 248 K HA -0.149 6.966 4.320 4.658 0.000 0.201 248 K C 1.853 178.488 176.600 0.058 0.000 1.048 248 K CA 0.856 57.171 56.287 0.048 0.000 0.956 248 K CB 0.175 32.700 32.500 0.043 0.000 0.746 248 K HN 0.242 nan 8.250 nan 0.000 0.461 249 K N 0.368 120.839 120.400 0.117 0.000 2.439 249 K HA 0.024 7.139 4.320 4.658 0.000 0.197 249 K C 0.187 176.797 176.600 0.016 0.000 1.041 249 K CA 0.402 56.794 56.287 0.174 0.000 0.970 249 K CB 0.126 32.861 32.500 0.391 0.000 0.773 249 K HN 0.181 nan 8.250 nan 0.000 0.479 250 I N 2.151 122.696 120.570 -0.041 0.000 2.294 250 I HA -0.059 6.906 4.170 4.658 0.000 0.295 250 I C 1.527 177.549 176.117 -0.158 0.000 1.098 250 I CA -0.247 60.922 61.300 -0.219 0.000 1.277 250 I CB 1.197 39.133 38.000 -0.107 0.000 1.434 250 I HN 0.080 nan 8.210 nan 0.000 0.498 251 S N 2.976 118.548 115.700 -0.212 0.000 2.423 251 S HA -0.100 7.165 4.470 4.658 0.000 0.231 251 S C 1.201 175.741 174.600 -0.100 0.000 1.014 251 S CA 0.259 58.380 58.200 -0.133 0.000 0.965 251 S CB 0.007 63.122 63.200 -0.142 0.000 0.785 251 S HN 0.591 nan 8.310 nan 0.000 0.495 252 S N 1.342 116.973 115.700 -0.115 0.000 2.455 252 S HA 0.178 7.443 4.470 4.658 0.000 0.278 252 S C 0.899 175.472 174.600 -0.044 0.000 1.216 252 S CA -0.427 57.727 58.200 -0.075 0.000 1.055 252 S CB 0.700 63.851 63.200 -0.081 0.000 0.939 252 S HN 0.588 nan 8.310 nan 0.000 0.494 253 E N 3.796 123.979 120.200 -0.029 0.000 2.085 253 E HA -0.172 6.973 4.350 4.658 0.000 0.194 253 E C 1.871 178.473 176.600 0.003 0.000 0.994 253 E CA 1.724 58.117 56.400 -0.012 0.000 0.801 253 E CB -0.209 29.485 29.700 -0.010 0.000 0.743 253 E HN 0.883 nan 8.360 nan 0.000 0.453 254 S N 0.300 116.001 115.700 0.001 0.000 2.383 254 S HA -0.056 7.209 4.470 4.658 0.000 0.227 254 S C 2.202 176.829 174.600 0.045 0.000 1.026 254 S CA 0.871 59.082 58.200 0.019 0.000 0.981 254 S CB -0.221 62.981 63.200 0.003 0.000 0.818 254 S HN 0.382 nan 8.310 nan 0.000 0.472 255 A N 2.335 125.168 122.820 0.022 0.000 1.898 255 A HA 0.018 7.133 4.320 4.658 0.000 0.216 255 A C 2.412 180.045 177.584 0.083 0.000 1.181 255 A CA 1.207 53.271 52.037 0.046 0.000 0.620 255 A CB -0.630 18.365 19.000 -0.010 0.000 0.819 255 A HN 0.502 nan 8.150 nan 0.000 0.442 256 R N -0.276 120.247 120.500 0.038 0.000 2.073 256 R HA -0.114 7.021 4.340 4.658 0.000 0.234 256 R C 2.070 178.395 176.300 0.041 0.000 1.134 256 R CA 1.528 57.648 56.100 0.034 0.000 0.952 256 R CB -0.429 29.878 30.300 0.011 0.000 0.850 256 R HN 0.621 nan 8.270 nan 0.000 0.433 257 N N -0.136 118.591 118.700 0.045 0.000 2.104 257 N HA -0.233 7.302 4.740 4.658 0.000 0.190 257 N C 1.767 177.312 175.510 0.058 0.000 1.024 257 N CA 1.398 54.473 53.050 0.042 0.000 0.853 257 N CB -0.248 38.263 38.487 0.040 0.000 1.008 257 N HN 0.237 nan 8.380 nan 0.000 0.424 258 Y N 1.998 122.296 120.300 -0.003 0.000 2.145 258 Y HA -0.138 7.207 4.550 4.658 0.000 0.286 258 Y C 2.262 178.165 175.900 0.004 0.000 1.145 258 Y CA 1.339 59.440 58.100 0.000 0.000 1.148 258 Y CB -0.423 38.037 38.460 -0.000 0.000 0.981 258 Y HN -0.038 nan 8.280 nan 0.000 0.507 259 I N 0.359 120.937 120.570 0.013 0.000 2.179 259 I HA -0.386 6.579 4.170 4.658 0.000 0.242 259 I C 2.440 178.489 176.117 -0.113 0.000 1.088 259 I CA 1.862 63.123 61.300 -0.065 0.000 1.357 259 I CB -0.565 37.463 38.000 0.046 0.000 1.051 259 I HN 0.313 nan 8.210 nan 0.000 0.409 260 Q N 0.135 119.899 119.800 -0.060 0.000 2.152 260 Q HA -0.242 6.893 4.340 4.658 0.000 0.206 260 Q C 2.334 178.280 176.000 -0.092 0.000 0.985 260 Q CA 2.087 57.857 55.803 -0.054 0.000 0.863 260 Q CB -0.360 28.364 28.738 -0.024 0.000 0.904 260 Q HN 0.609 nan 8.270 nan 0.000 0.422 261 S N 0.062 115.678 115.700 -0.140 0.000 2.447 261 S HA -0.053 7.212 4.470 4.658 0.000 0.233 261 S C 0.866 175.354 174.600 -0.187 0.000 1.006 261 S CA -0.009 58.101 58.200 -0.149 0.000 0.957 261 S CB -0.318 62.794 63.200 -0.147 0.000 0.773 261 S HN 0.182 nan 8.310 nan 0.000 0.507 262 L N 2.542 123.611 121.223 -0.257 0.000 2.467 262 L HA 0.189 7.324 4.340 4.658 0.000 0.270 262 L C 1.132 177.938 176.870 -0.107 0.000 1.205 262 L CA -0.131 54.584 54.840 -0.209 0.000 0.828 262 L CB 0.157 42.085 42.059 -0.217 0.000 1.101 262 L HN 0.280 nan 8.230 nan 0.000 0.479 263 T N 0.800 115.310 114.554 -0.072 0.000 2.867 263 T HA 0.005 7.150 4.350 4.658 0.000 0.297 263 T C 0.290 174.972 174.700 -0.031 0.000 0.989 263 T CA -0.820 61.255 62.100 -0.041 0.000 1.159 263 T CB 0.459 69.311 68.868 -0.026 0.000 0.928 263 T HN 0.423 nan 8.240 nan 0.000 0.538 264 Q N 4.360 124.147 119.800 -0.022 0.000 2.318 264 Q HA 0.052 7.187 4.340 4.658 0.000 0.270 264 Q C 0.067 176.068 176.000 0.002 0.000 1.237 264 Q CA 0.369 56.166 55.803 -0.010 0.000 0.937 264 Q CB 0.014 28.748 28.738 -0.005 0.000 1.375 264 Q HN 0.658 nan 8.270 nan 0.000 0.452 265 M N 5.382 124.987 119.600 0.009 0.000 2.162 265 M HA 0.272 7.547 4.480 4.658 0.000 0.356 265 M C -1.928 174.393 176.300 0.035 0.000 1.303 265 M CA -2.232 53.081 55.300 0.022 0.000 1.116 265 M CB 0.322 32.940 32.600 0.030 0.000 1.632 265 M HN 0.186 nan 8.290 nan 0.000 0.469 266 P HA 0.150 nan 4.420 nan 0.000 0.274 266 P C -0.712 176.631 177.300 0.071 0.000 1.237 266 P CA -0.482 62.645 63.100 0.046 0.000 0.793 266 P CB 0.573 32.296 31.700 0.038 0.000 0.977 267 K N 2.426 122.876 120.400 0.083 0.000 2.379 267 K HA 0.163 7.278 4.320 4.658 0.000 0.284 267 K C 0.190 176.875 176.600 0.140 0.000 1.044 267 K CA 0.331 56.694 56.287 0.126 0.000 0.974 267 K CB -0.495 32.069 32.500 0.107 0.000 0.962 267 K HN 0.352 nan 8.250 nan 0.000 0.474 268 M N 3.686 123.400 119.600 0.190 0.000 2.248 268 M HA 0.018 7.293 4.480 4.658 0.000 0.337 268 M C 0.656 177.122 176.300 0.276 0.000 1.121 268 M CA 0.101 55.507 55.300 0.176 0.000 1.155 268 M CB 0.514 33.179 32.600 0.108 0.000 1.514 268 M HN 0.640 nan 8.290 nan 0.000 0.452 269 N N 2.567 121.379 118.700 0.188 0.000 2.405 269 N HA 0.071 7.606 4.740 4.658 0.000 0.260 269 N C 0.217 175.922 175.510 0.326 0.000 1.152 269 N CA 0.012 53.190 53.050 0.213 0.000 0.948 269 N CB 0.430 38.983 38.487 0.110 0.000 1.111 269 N HN 0.609 nan 8.380 nan 0.000 0.485 270 F N 2.229 122.231 119.950 0.087 0.000 2.250 270 F HA -0.226 7.095 4.527 4.658 0.000 0.301 270 F C 2.371 178.291 175.800 0.200 0.000 1.077 270 F CA 0.688 58.805 58.000 0.195 0.000 1.348 270 F CB 0.141 39.274 39.000 0.222 0.000 1.040 270 F HN 0.624 nan 8.300 nan 0.000 0.509 271 A N 0.289 123.278 122.820 0.282 0.000 1.968 271 A HA -0.148 6.967 4.320 4.658 0.000 0.217 271 A C 1.965 179.613 177.584 0.106 0.000 1.169 271 A CA 1.440 53.578 52.037 0.167 0.000 0.638 271 A CB -0.490 18.572 19.000 0.103 0.000 0.812 271 A HN 0.304 nan 8.150 nan 0.000 0.446 272 N N 0.161 118.908 118.700 0.077 0.000 2.207 272 N HA -0.075 7.460 4.740 4.658 0.000 0.182 272 N C 1.788 177.267 175.510 -0.052 0.000 1.020 272 N CA 1.502 54.562 53.050 0.016 0.000 0.858 272 N CB -0.406 38.088 38.487 0.012 0.000 0.991 272 N HN 0.268 nan 8.380 nan 0.000 0.427 273 V N 0.839 120.686 119.914 -0.112 0.000 2.237 273 V HA -0.161 6.754 4.120 4.658 0.000 0.245 273 V C 0.813 176.634 176.094 -0.454 0.000 1.046 273 V CA 1.394 63.468 62.300 -0.376 0.000 1.007 273 V CB -0.587 30.838 31.823 -0.664 0.000 0.638 273 V HN 0.125 nan 8.190 nan 0.000 0.445 274 F N -0.078 119.823 119.950 -0.082 0.000 2.759 274 F HA 0.348 7.670 4.527 4.659 0.000 0.322 274 F C 1.423 177.196 175.800 -0.045 0.000 1.199 274 F CA -0.166 57.785 58.000 -0.081 0.000 1.272 274 F CB -0.093 38.850 39.000 -0.096 0.000 1.467 274 F HN -0.015 nan 8.300 nan 0.000 0.561 275 I N 1.004 121.604 120.570 0.050 0.000 2.361 275 I HA -0.152 6.813 4.170 4.658 0.000 0.251 275 I C 2.126 178.270 176.117 0.045 0.000 1.133 275 I CA 1.320 62.642 61.300 0.037 0.000 1.413 275 I CB -0.695 37.303 38.000 -0.003 0.000 1.073 275 I HN 0.429 nan 8.210 nan 0.000 0.424 276 G N -0.046 108.783 108.800 0.048 0.000 3.284 276 G HA2 0.396 7.151 3.960 4.658 0.000 0.236 276 G HA3 0.396 7.151 3.960 4.658 0.000 0.236 276 G C 0.557 175.488 174.900 0.051 0.000 1.158 276 G CA 0.381 45.507 45.100 0.043 0.000 0.774 276 G HN 0.455 nan 8.290 nan 0.000 0.545 277 A N 0.206 123.063 122.820 0.063 0.000 2.279 277 A HA 0.548 7.663 4.320 4.658 0.000 0.303 277 A C 0.345 177.940 177.584 0.019 0.000 1.108 277 A CA -0.708 51.349 52.037 0.034 0.000 0.830 277 A CB 0.483 19.483 19.000 -0.000 0.000 1.106 277 A HN 0.152 nan 8.150 nan 0.000 0.493 278 N N 0.931 119.641 118.700 0.016 0.000 2.359 278 N HA 0.019 7.554 4.740 4.658 0.000 0.261 278 N C -1.787 173.705 175.510 -0.031 0.000 1.267 278 N CA -1.201 51.865 53.050 0.026 0.000 0.864 278 N CB 0.798 39.350 38.487 0.108 0.000 1.063 278 N HN 0.176 nan 8.380 nan 0.000 0.474 279 P HA -0.105 nan 4.420 nan 0.000 0.219 279 P C 1.408 178.689 177.300 -0.031 0.000 1.146 279 P CA 1.027 64.123 63.100 -0.007 0.000 0.808 279 P CB 0.283 31.992 31.700 0.015 0.000 0.779 280 L N -1.304 119.910 121.223 -0.014 0.000 2.093 280 L HA -0.116 7.019 4.340 4.658 0.000 0.208 280 L C 2.487 179.178 176.870 -0.297 0.000 1.085 280 L CA 1.379 56.228 54.840 0.014 0.000 0.755 280 L CB -1.108 41.055 42.059 0.173 0.000 0.904 280 L HN -0.055 nan 8.230 nan 0.000 0.435 281 A N -0.181 122.239 122.820 -0.666 0.000 1.877 281 A HA -0.153 6.962 4.320 4.658 0.000 0.216 281 A C 2.315 179.549 177.584 -0.583 0.000 1.186 281 A CA 1.824 53.187 52.037 -1.124 0.000 0.620 281 A CB -0.849 17.567 19.000 -0.974 0.000 0.822 281 A HN 0.186 nan 8.150 nan 0.000 0.443 282 V N 0.594 120.307 119.914 -0.335 0.000 2.332 282 V HA -0.285 6.630 4.120 4.658 0.000 0.248 282 V C 2.311 178.327 176.094 -0.130 0.000 1.055 282 V CA 2.533 64.725 62.300 -0.180 0.000 1.038 282 V CB -0.926 30.886 31.823 -0.019 0.000 0.651 282 V HN 0.762 nan 8.190 nan 0.000 0.450 283 D N -0.169 120.161 120.400 -0.116 0.000 2.097 283 D HA -0.189 7.246 4.640 4.658 0.000 0.195 283 D C 1.990 178.218 176.300 -0.120 0.000 0.989 283 D CA 1.232 55.200 54.000 -0.052 0.000 0.827 283 D CB -0.131 40.715 40.800 0.076 0.000 0.966 283 D HN 0.264 nan 8.370 nan 0.000 0.456 284 L N -0.009 121.013 121.223 -0.336 0.000 2.012 284 L HA -0.102 7.033 4.340 4.658 0.000 0.210 284 L C 2.059 178.757 176.870 -0.287 0.000 1.073 284 L CA 1.369 55.893 54.840 -0.526 0.000 0.748 284 L CB -0.843 40.694 42.059 -0.870 0.000 0.891 284 L HN 0.166 nan 8.230 nan 0.000 0.431 285 L N -0.059 121.000 121.223 -0.274 0.000 2.013 285 L HA -0.246 6.889 4.340 4.658 0.000 0.212 285 L C 2.643 179.491 176.870 -0.036 0.000 1.073 285 L CA 1.794 56.541 54.840 -0.155 0.000 0.753 285 L CB -1.210 40.733 42.059 -0.193 0.000 0.890 285 L HN 0.422 nan 8.230 nan 0.000 0.432 286 E N -0.390 119.718 120.200 -0.154 0.000 2.118 286 E HA -0.247 6.898 4.350 4.658 0.000 0.195 286 E C 2.018 178.491 176.600 -0.211 0.000 0.992 286 E CA 1.196 57.342 56.400 -0.424 0.000 0.804 286 E CB -0.137 29.298 29.700 -0.441 0.000 0.741 286 E HN 0.568 nan 8.360 nan 0.000 0.458 287 K N -0.353 119.977 120.400 -0.118 0.000 2.365 287 K HA 0.101 7.216 4.320 4.658 0.000 0.197 287 K C 2.067 178.664 176.600 -0.005 0.000 1.042 287 K CA 0.425 56.684 56.287 -0.045 0.000 0.987 287 K CB 0.133 32.624 32.500 -0.014 0.000 0.779 287 K HN 0.090 nan 8.250 nan 0.000 0.484 288 M N 0.181 119.767 119.600 -0.022 0.000 2.412 288 M HA 0.037 7.312 4.480 4.658 0.000 0.263 288 M C 1.003 177.330 176.300 0.045 0.000 1.122 288 M CA 0.986 56.289 55.300 0.006 0.000 1.179 288 M CB 0.272 32.838 32.600 -0.057 0.000 1.335 288 M HN -0.002 nan 8.290 nan 0.000 0.465 289 L N 1.703 122.922 121.223 -0.007 0.000 2.998 289 L HA 0.192 7.327 4.340 4.658 0.000 0.234 289 L C -0.630 176.429 176.870 0.314 0.000 1.350 289 L CA -0.622 54.191 54.840 -0.044 0.000 1.202 289 L CB -0.600 41.415 42.059 -0.074 0.000 1.583 289 L HN -0.020 nan 8.230 nan 0.000 0.456 290 V N 0.283 120.385 119.914 0.312 0.000 2.509 290 V HA 0.053 6.968 4.120 4.658 0.000 0.284 290 V C 1.186 177.471 176.094 0.318 0.000 1.047 290 V CA -0.529 61.918 62.300 0.244 0.000 0.952 290 V CB 2.357 34.250 31.823 0.117 0.000 0.988 290 V HN 0.281 nan 8.190 nan 0.000 0.469 291 L N 2.304 123.657 121.223 0.217 0.000 2.017 291 L HA -0.018 7.117 4.340 4.658 0.000 0.208 291 L C 1.276 178.132 176.870 -0.025 0.000 1.073 291 L CA 1.659 56.545 54.840 0.077 0.000 0.745 291 L CB -0.470 41.624 42.059 0.058 0.000 0.894 291 L HN 0.841 nan 8.230 nan 0.000 0.432 292 D N -1.428 118.972 120.400 0.001 0.000 2.338 292 D HA -0.001 7.434 4.640 4.658 0.000 0.255 292 D C 1.429 177.701 176.300 -0.046 0.000 1.237 292 D CA 0.715 54.687 54.000 -0.046 0.000 0.883 292 D CB 1.156 41.950 40.800 -0.011 0.000 1.087 292 D HN 0.294 nan 8.370 nan 0.000 0.485 293 S N 2.856 118.483 115.700 -0.122 0.000 2.419 293 S HA -0.190 7.075 4.470 4.658 0.000 0.233 293 S C 1.173 175.750 174.600 -0.038 0.000 1.016 293 S CA 0.789 58.938 58.200 -0.085 0.000 0.974 293 S CB 0.000 63.098 63.200 -0.170 0.000 0.786 293 S HN 0.492 nan 8.310 nan 0.000 0.492 294 D N 1.592 121.964 120.400 -0.046 0.000 2.263 294 D HA -0.019 7.416 4.640 4.658 0.000 0.208 294 D C 1.665 177.969 176.300 0.007 0.000 0.971 294 D CA 0.889 54.880 54.000 -0.015 0.000 0.867 294 D CB -0.055 40.739 40.800 -0.010 0.000 0.929 294 D HN 0.530 nan 8.370 nan 0.000 0.492 295 K N 0.508 120.916 120.400 0.014 0.000 2.361 295 K HA 0.117 7.232 4.320 4.658 0.000 0.194 295 K C 0.687 177.312 176.600 0.041 0.000 1.032 295 K CA -0.135 56.167 56.287 0.026 0.000 1.048 295 K CB 0.888 33.403 32.500 0.024 0.000 0.842 295 K HN 0.099 nan 8.250 nan 0.000 0.526 296 R N 1.257 121.791 120.500 0.057 0.000 2.679 296 R HA 0.130 7.265 4.340 4.658 0.000 0.268 296 R C 0.649 176.988 176.300 0.065 0.000 1.044 296 R CA -0.205 55.941 56.100 0.077 0.000 1.105 296 R CB 0.476 30.846 30.300 0.116 0.000 0.989 296 R HN 0.074 nan 8.270 nan 0.000 0.447 297 I N 1.646 122.255 120.570 0.064 0.000 2.813 297 I HA -0.075 6.890 4.170 4.658 0.000 0.287 297 I C 0.751 176.917 176.117 0.081 0.000 1.196 297 I CA 0.402 61.744 61.300 0.070 0.000 1.421 297 I CB 0.783 38.826 38.000 0.072 0.000 1.365 297 I HN 0.751 nan 8.210 nan 0.000 0.591 298 T N 3.671 118.276 114.554 0.084 0.000 2.847 298 T HA 0.476 7.621 4.350 4.658 0.000 0.279 298 T C 1.010 175.772 174.700 0.105 0.000 0.984 298 T CA -0.189 61.969 62.100 0.098 0.000 0.988 298 T CB 1.552 70.473 68.868 0.087 0.000 1.040 298 T HN 0.714 nan 8.240 nan 0.000 0.528 299 A N 0.930 123.823 122.820 0.121 0.000 1.877 299 A HA 0.200 7.315 4.320 4.658 0.000 0.216 299 A C 2.669 180.285 177.584 0.053 0.000 1.186 299 A CA 1.853 53.925 52.037 0.060 0.000 0.620 299 A CB -1.627 17.375 19.000 0.004 0.000 0.822 299 A HN 1.263 nan 8.150 nan 0.000 0.443 300 A N -0.460 122.405 122.820 0.075 0.000 1.873 300 A HA -0.293 6.822 4.320 4.658 0.000 0.218 300 A C 2.137 179.776 177.584 0.092 0.000 1.193 300 A CA 1.976 54.064 52.037 0.084 0.000 0.629 300 A CB -0.748 18.305 19.000 0.088 0.000 0.826 300 A HN 0.671 nan 8.150 nan 0.000 0.447 301 Q N -0.779 119.076 119.800 0.092 0.000 2.084 301 Q HA -0.052 7.083 4.340 4.658 0.000 0.202 301 Q C 2.428 178.507 176.000 0.131 0.000 0.978 301 Q CA 1.353 57.215 55.803 0.099 0.000 0.844 301 Q CB -0.426 28.368 28.738 0.093 0.000 0.898 301 Q HN 0.689 nan 8.270 nan 0.000 0.426 302 A N 1.078 123.984 122.820 0.144 0.000 1.908 302 A HA -0.176 6.939 4.320 4.658 0.000 0.218 302 A C 2.073 179.850 177.584 0.323 0.000 1.181 302 A CA 1.181 53.354 52.037 0.228 0.000 0.627 302 A CB -0.769 18.342 19.000 0.185 0.000 0.818 302 A HN 0.317 nan 8.150 nan 0.000 0.445 303 L N -1.077 120.234 121.223 0.146 0.000 2.187 303 L HA -0.195 6.940 4.340 4.658 0.000 0.213 303 L C 2.630 179.415 176.870 -0.143 0.000 1.100 303 L CA 0.962 55.858 54.840 0.093 0.000 0.765 303 L CB -0.307 41.803 42.059 0.086 0.000 0.904 303 L HN 0.454 nan 8.230 nan 0.000 0.437 304 A N -2.469 120.249 122.820 -0.170 0.000 2.275 304 A HA -0.017 7.098 4.320 4.658 0.000 0.212 304 A C 0.875 178.438 177.584 -0.035 0.000 1.201 304 A CA -0.205 51.618 52.037 -0.357 0.000 0.843 304 A CB -0.530 18.410 19.000 -0.101 0.000 0.873 304 A HN 0.303 nan 8.150 nan 0.000 0.492 305 H N -0.013 119.096 119.070 0.066 0.000 2.790 305 H HA 0.317 7.668 4.556 4.658 0.000 0.358 305 H C 1.377 176.739 175.328 0.056 0.000 1.103 305 H CA 0.498 56.590 56.048 0.073 0.000 1.426 305 H CB 1.255 31.073 29.762 0.092 0.000 1.424 305 H HN 0.149 nan 8.280 nan 0.000 0.599 306 A N 5.001 127.674 122.820 -0.245 0.000 2.070 306 A HA -0.240 6.875 4.320 4.658 0.000 0.220 306 A C 1.954 179.603 177.584 0.108 0.000 1.159 306 A CA 1.104 53.103 52.037 -0.063 0.000 0.656 306 A CB -0.853 18.056 19.000 -0.152 0.000 0.800 306 A HN 0.844 nan 8.150 nan 0.000 0.453 307 Y N -0.194 120.178 120.300 0.120 0.000 2.241 307 Y HA -0.202 7.143 4.550 4.658 0.000 0.286 307 Y C 1.026 176.791 175.900 -0.225 0.000 1.166 307 Y CA 1.325 59.327 58.100 -0.163 0.000 1.203 307 Y CB -0.430 37.739 38.460 -0.485 0.000 0.977 307 Y HN 0.350 nan 8.280 nan 0.000 0.529 308 F N -1.142 118.913 119.950 0.175 0.000 2.668 308 F HA 0.371 7.695 4.527 4.662 0.000 0.297 308 F C 1.923 177.776 175.800 0.088 0.000 1.124 308 F CA 0.140 58.202 58.000 0.104 0.000 1.353 308 F CB -0.377 38.770 39.000 0.245 0.000 0.992 308 F HN 0.029 nan 8.300 nan 0.000 0.524 309 A N -0.135 122.782 122.820 0.163 0.000 2.131 309 A HA -0.192 6.923 4.320 4.658 0.000 0.220 309 A C 2.290 179.886 177.584 0.019 0.000 1.158 309 A CA 1.331 53.436 52.037 0.114 0.000 0.665 309 A CB -0.305 18.730 19.000 0.059 0.000 0.795 309 A HN 0.366 nan 8.150 nan 0.000 0.460 310 Q N -2.056 117.704 119.800 -0.067 0.000 2.245 310 Q HA -0.069 7.066 4.340 4.658 0.000 0.201 310 Q C 0.796 176.471 176.000 -0.540 0.000 0.955 310 Q CA 1.252 56.859 55.803 -0.326 0.000 0.870 310 Q CB 0.040 28.493 28.738 -0.475 0.000 0.945 310 Q HN 0.916 nan 8.270 nan 0.000 0.461 311 Y N -2.300 117.901 120.300 -0.164 0.000 2.430 311 Y HA 0.094 7.439 4.550 4.659 0.000 0.254 311 Y C 0.493 176.091 175.900 -0.503 0.000 1.088 311 Y CA -0.510 57.323 58.100 -0.445 0.000 1.267 311 Y CB 0.288 38.273 38.460 -0.792 0.000 1.204 311 Y HN 0.062 nan 8.280 nan 0.000 0.515 312 H N 2.007 120.994 119.070 -0.139 0.000 3.046 312 H HA 0.173 7.524 4.556 4.657 0.000 0.303 312 H C -0.975 174.398 175.328 0.076 0.000 1.002 312 H CA 0.067 56.163 56.048 0.081 0.000 1.460 312 H CB 0.200 30.078 29.762 0.194 0.000 1.493 312 H HN 0.069 nan 8.280 nan 0.000 0.559 313 D N 6.500 126.766 120.400 -0.224 0.000 2.476 313 D HA 0.201 7.636 4.640 4.658 0.000 0.251 313 D C -2.244 173.899 176.300 -0.261 0.000 1.291 313 D CA -2.183 51.665 54.000 -0.254 0.000 0.939 313 D CB 1.668 42.431 40.800 -0.062 0.000 1.221 313 D HN 0.301 nan 8.370 nan 0.000 0.567 314 P HA 0.040 nan 4.420 nan 0.000 0.230 314 P C 0.182 177.472 177.300 -0.016 0.000 1.158 314 P CA 0.559 63.586 63.100 -0.121 0.000 0.769 314 P CB 0.437 32.106 31.700 -0.053 0.000 0.807 315 D N -0.904 119.478 120.400 -0.029 0.000 2.340 315 D HA 0.013 7.448 4.640 4.658 0.000 0.217 315 D C 0.198 176.511 176.300 0.021 0.000 1.081 315 D CA 0.598 54.602 54.000 0.005 0.000 0.842 315 D CB 0.137 40.936 40.800 -0.002 0.000 0.934 315 D HN 0.136 nan 8.370 nan 0.000 0.511 316 D N 0.548 120.967 120.400 0.031 0.000 3.007 316 D HA 0.062 7.497 4.640 4.658 0.000 0.363 316 D C -0.674 175.678 176.300 0.087 0.000 1.474 316 D CA -0.116 53.913 54.000 0.047 0.000 0.767 316 D CB 0.102 40.924 40.800 0.036 0.000 1.227 316 D HN -0.106 nan 8.370 nan 0.000 0.471 317 E N 1.597 121.863 120.200 0.109 0.000 3.568 317 E HA 0.237 7.382 4.350 4.658 0.000 0.213 317 E C -2.354 174.350 176.600 0.173 0.000 1.197 317 E CA -1.499 54.989 56.400 0.148 0.000 1.126 317 E CB 1.518 31.316 29.700 0.164 0.000 1.285 317 E HN 0.246 nan 8.360 nan 0.000 0.418 318 P HA 0.112 nan 4.420 nan 0.000 0.276 318 P C -0.000 177.511 177.300 0.353 0.000 1.261 318 P CA -0.379 62.866 63.100 0.240 0.000 0.800 318 P CB 1.097 32.931 31.700 0.224 0.000 1.066 319 V N -3.238 116.839 119.914 0.271 0.000 3.177 319 V HA 0.856 7.771 4.120 4.658 0.000 0.319 319 V C 0.191 176.287 176.094 0.003 0.000 1.125 319 V CA -1.402 60.984 62.300 0.144 0.000 1.029 319 V CB 0.570 32.422 31.823 0.048 0.000 1.119 319 V HN 0.728 nan 8.190 nan 0.000 0.452 320 A N 1.254 123.844 122.820 -0.384 0.000 2.406 320 A HA 0.478 7.593 4.320 4.658 0.000 0.243 320 A C 0.258 177.784 177.584 -0.096 0.000 1.082 320 A CA 0.362 52.098 52.037 -0.501 0.000 0.786 320 A CB -0.361 18.307 19.000 -0.552 0.000 1.029 320 A HN 1.270 nan 8.150 nan 0.000 0.495 321 D N 0.296 120.702 120.400 0.011 0.000 2.369 321 D HA 0.260 7.695 4.640 4.658 0.000 0.241 321 D C -2.129 174.225 176.300 0.090 0.000 1.271 321 D CA -1.250 52.818 54.000 0.113 0.000 0.942 321 D CB -0.328 40.603 40.800 0.218 0.000 1.129 321 D HN 0.169 nan 8.370 nan 0.000 0.476 322 P HA 0.045 nan 4.420 nan 0.000 0.245 322 P C -0.565 176.736 177.300 0.002 0.000 1.212 322 P CA 0.066 63.187 63.100 0.036 0.000 0.774 322 P CB -0.253 31.444 31.700 -0.005 0.000 0.999 323 Y N 1.107 121.317 120.300 -0.151 0.000 2.610 323 Y HA 0.079 7.575 4.550 4.910 0.000 0.332 323 Y C 1.241 177.051 175.900 -0.150 0.000 1.201 323 Y CA -0.395 57.573 58.100 -0.221 0.000 1.465 323 Y CB -0.243 37.883 38.460 -0.558 0.000 1.283 323 Y HN -0.122 nan 8.280 nan 0.000 0.563 324 D N 3.038 123.439 120.400 0.001 0.000 2.371 324 D HA 0.035 7.470 4.640 4.658 0.000 0.256 324 D C -0.106 176.222 176.300 0.047 0.000 1.193 324 D CA 0.099 54.109 54.000 0.017 0.000 0.881 324 D CB 0.808 41.617 40.800 0.014 0.000 1.143 324 D HN 0.479 nan 8.370 nan 0.000 0.473 325 Q N 1.919 121.738 119.800 0.031 0.000 2.135 325 Q HA 0.134 7.269 4.340 4.658 0.000 0.222 325 Q C -0.333 175.695 176.000 0.046 0.000 0.808 325 Q CA -0.119 55.702 55.803 0.031 0.000 1.049 325 Q CB 0.572 29.309 28.738 -0.001 0.000 1.168 325 Q HN 0.291 nan 8.270 nan 0.000 0.483 326 S N 1.416 117.150 115.700 0.058 0.000 3.483 326 S HA 0.289 7.554 4.470 4.658 0.000 0.274 326 S C 0.946 175.605 174.600 0.098 0.000 1.289 326 S CA -0.077 58.161 58.200 0.063 0.000 0.938 326 S CB -0.037 63.193 63.200 0.050 0.000 1.453 326 S HN 0.267 nan 8.310 nan 0.000 0.494 327 L N 1.651 122.941 121.223 0.112 0.000 2.701 327 L HA 0.164 7.299 4.340 4.658 0.000 0.238 327 L C 2.326 179.289 176.870 0.155 0.000 1.106 327 L CA 0.132 55.078 54.840 0.176 0.000 0.898 327 L CB 0.081 42.283 42.059 0.238 0.000 1.188 327 L HN 0.551 nan 8.230 nan 0.000 0.508 328 E N -0.037 120.220 120.200 0.096 0.000 2.097 328 E HA -0.295 6.850 4.350 4.658 0.000 0.196 328 E C 2.105 178.768 176.600 0.104 0.000 1.000 328 E CA 1.802 58.249 56.400 0.079 0.000 0.804 328 E CB -0.237 29.500 29.700 0.061 0.000 0.740 328 E HN 0.238 nan 8.360 nan 0.000 0.454 329 S N -0.218 115.543 115.700 0.103 0.000 2.469 329 S HA -0.117 7.148 4.470 4.658 0.000 0.238 329 S C 0.907 175.585 174.600 0.130 0.000 0.998 329 S CA 0.250 58.509 58.200 0.098 0.000 0.957 329 S CB -0.247 62.998 63.200 0.076 0.000 0.764 329 S HN 0.152 nan 8.310 nan 0.000 0.514 330 R N 2.151 122.768 120.500 0.196 0.000 2.298 330 R HA 0.352 7.487 4.340 4.658 0.000 0.310 330 R C -1.647 174.858 176.300 0.342 0.000 1.068 330 R CA -0.207 56.043 56.100 0.250 0.000 0.957 330 R CB 0.107 30.609 30.300 0.337 0.000 1.003 330 R HN 0.123 nan 8.270 nan 0.000 0.454 331 D N 3.987 124.502 120.400 0.193 0.000 2.414 331 D HA 0.377 7.812 4.640 4.658 0.000 0.232 331 D C -0.559 175.750 176.300 0.015 0.000 1.070 331 D CA -0.187 53.924 54.000 0.186 0.000 0.839 331 D CB 0.762 41.627 40.800 0.108 0.000 1.079 331 D HN 0.288 nan 8.370 nan 0.000 0.521 332 L N 1.327 122.523 121.223 -0.045 0.000 2.257 332 L HA 0.506 7.641 4.340 4.658 0.000 0.257 332 L C -0.555 176.178 176.870 -0.229 0.000 1.033 332 L CA -1.248 53.324 54.840 -0.448 0.000 0.835 332 L CB 1.312 42.574 42.059 -1.329 0.000 1.398 332 L HN 0.118 nan 8.230 nan 0.000 0.429 333 L N 1.332 122.394 121.223 -0.269 0.000 2.395 333 L HA 0.179 7.314 4.340 4.658 0.000 0.269 333 L C 1.192 178.049 176.870 -0.022 0.000 1.133 333 L CA 0.480 55.264 54.840 -0.093 0.000 0.812 333 L CB 1.506 43.505 42.059 -0.100 0.000 1.125 333 L HN 0.686 nan 8.230 nan 0.000 0.452 334 I N 1.748 122.392 120.570 0.123 0.000 2.145 334 I HA -0.331 6.634 4.170 4.658 0.000 0.244 334 I C 1.411 177.618 176.117 0.150 0.000 1.075 334 I CA 1.913 63.349 61.300 0.227 0.000 1.332 334 I CB 0.223 38.316 38.000 0.155 0.000 1.033 334 I HN 0.745 nan 8.210 nan 0.000 0.410 335 D N 0.363 120.782 120.400 0.032 0.000 2.269 335 D HA -0.141 7.294 4.640 4.658 0.000 0.208 335 D C 2.052 178.311 176.300 -0.069 0.000 0.963 335 D CA 0.833 54.815 54.000 -0.030 0.000 0.864 335 D CB 0.067 40.840 40.800 -0.045 0.000 0.936 335 D HN 0.502 nan 8.370 nan 0.000 0.505 336 E N -0.930 119.198 120.200 -0.120 0.000 2.107 336 E HA -0.108 7.037 4.350 4.658 0.000 0.191 336 E C 1.662 178.123 176.600 -0.231 0.000 0.982 336 E CA 0.553 56.817 56.400 -0.228 0.000 0.809 336 E CB -0.070 29.415 29.700 -0.359 0.000 0.756 336 E HN 0.453 nan 8.360 nan 0.000 0.459 337 W N 1.689 122.938 121.300 -0.085 0.000 2.363 337 W HA -0.127 7.319 4.660 4.643 0.000 0.296 337 W C 2.435 178.940 176.519 -0.022 0.000 1.212 337 W CA 0.609 57.908 57.345 -0.077 0.000 1.260 337 W CB 0.045 29.537 29.460 0.053 0.000 1.131 337 W HN -0.010 nan 8.180 nan 0.000 0.530 338 K N 0.249 120.704 120.400 0.092 0.000 2.057 338 K HA -0.210 6.905 4.320 4.658 0.000 0.207 338 K C 2.285 178.857 176.600 -0.047 0.000 1.049 338 K CA 1.776 57.844 56.287 -0.365 0.000 0.931 338 K CB -0.476 31.613 32.500 -0.684 0.000 0.714 338 K HN 0.030 nan 8.250 nan 0.000 0.440 339 S N 0.618 116.313 115.700 -0.009 0.000 2.371 339 S HA -0.037 7.228 4.470 4.658 0.000 0.224 339 S C 2.019 176.697 174.600 0.130 0.000 1.029 339 S CA 0.705 58.943 58.200 0.063 0.000 0.978 339 S CB -0.228 62.969 63.200 -0.005 0.000 0.833 339 S HN 0.357 nan 8.310 nan 0.000 0.466 340 L N 0.973 122.226 121.223 0.050 0.000 2.042 340 L HA -0.127 7.008 4.340 4.658 0.000 0.210 340 L C 2.773 179.854 176.870 0.351 0.000 1.076 340 L CA 1.740 56.623 54.840 0.072 0.000 0.749 340 L CB -1.156 40.703 42.059 -0.334 0.000 0.893 340 L HN 0.353 nan 8.230 nan 0.000 0.432 341 T N -1.597 113.230 114.554 0.455 0.000 2.788 341 T HA -0.242 6.903 4.350 4.658 0.000 0.268 341 T C 1.699 176.683 174.700 0.474 0.000 1.044 341 T CA 1.274 63.746 62.100 0.620 0.000 1.139 341 T CB -0.369 68.954 68.868 0.758 0.000 0.867 341 T HN 0.273 nan 8.240 nan 0.000 0.454 342 Y N 2.395 122.835 120.300 0.232 0.000 2.181 342 Y HA -0.148 7.200 4.550 4.663 0.000 0.288 342 Y C 1.977 177.849 175.900 -0.047 0.000 1.146 342 Y CA 1.159 59.172 58.100 -0.144 0.000 1.164 342 Y CB -0.456 37.858 38.460 -0.243 0.000 0.982 342 Y HN 0.144 nan 8.280 nan 0.000 0.515 343 D N -0.066 120.376 120.400 0.070 0.000 2.144 343 D HA -0.164 7.271 4.640 4.658 0.000 0.199 343 D C 1.971 178.288 176.300 0.029 0.000 0.984 343 D CA 1.430 55.440 54.000 0.016 0.000 0.834 343 D CB -0.107 40.761 40.800 0.112 0.000 0.955 343 D HN 0.489 nan 8.370 nan 0.000 0.465 344 E N 0.333 120.610 120.200 0.128 0.000 2.112 344 E HA -0.052 7.093 4.350 4.658 0.000 0.190 344 E C 2.455 179.112 176.600 0.094 0.000 0.979 344 E CA 0.190 56.679 56.400 0.148 0.000 0.814 344 E CB -0.048 29.776 29.700 0.206 0.000 0.762 344 E HN 0.154 nan 8.360 nan 0.000 0.460 345 V N 2.103 122.032 119.914 0.026 0.000 2.287 345 V HA -0.246 6.669 4.120 4.658 0.000 0.248 345 V C 2.394 178.455 176.094 -0.056 0.000 1.053 345 V CA 1.268 63.550 62.300 -0.031 0.000 1.027 345 V CB -0.375 31.376 31.823 -0.119 0.000 0.646 345 V HN 0.218 nan 8.190 nan 0.000 0.447 346 I N 1.162 121.608 120.570 -0.207 0.000 2.252 346 I HA -0.140 6.825 4.170 4.658 0.000 0.245 346 I C 2.528 178.625 176.117 -0.034 0.000 1.102 346 I CA 2.183 63.367 61.300 -0.194 0.000 1.385 346 I CB -1.268 36.530 38.000 -0.337 0.000 1.064 346 I HN 0.548 nan 8.210 nan 0.000 0.414 347 S N 0.181 115.884 115.700 0.005 0.000 2.607 347 S HA -0.056 7.209 4.470 4.658 0.000 0.224 347 S C 0.755 175.389 174.600 0.056 0.000 0.969 347 S CA -0.399 57.822 58.200 0.035 0.000 0.927 347 S CB -1.034 62.198 63.200 0.053 0.000 0.772 347 S HN 0.237 nan 8.310 nan 0.000 0.533 348 F N 2.744 122.672 119.950 -0.036 0.000 2.578 348 F HA 0.412 7.707 4.527 4.614 0.000 0.376 348 F C -0.407 175.376 175.800 -0.029 0.000 1.085 348 F CA -0.229 57.748 58.000 -0.039 0.000 1.260 348 F CB 0.632 39.618 39.000 -0.024 0.000 1.095 348 F HN -0.070 nan 8.300 nan 0.000 0.573 349 V N 8.188 127.532 119.914 -0.951 0.000 2.483 349 V HA 0.338 7.253 4.120 4.658 0.000 0.297 349 V C -2.018 173.373 176.094 -1.172 0.000 1.027 349 V CA -1.695 60.160 62.300 -0.742 0.000 0.855 349 V CB 1.521 33.121 31.823 -0.373 0.000 0.995 349 V HN 0.685 nan 8.190 nan 0.000 0.424 350 P HA 0.263 nan 4.420 nan 0.000 0.269 350 P C -2.513 174.659 177.300 -0.215 0.000 1.209 350 P CA -0.917 61.987 63.100 -0.327 0.000 0.776 350 P CB 0.053 31.778 31.700 0.041 0.000 0.876 351 P HA 0.265 nan 4.420 nan 0.000 0.274 351 P C -2.149 175.130 177.300 -0.035 0.000 1.256 351 P CA -1.215 61.844 63.100 -0.068 0.000 0.795 351 P CB -1.102 30.590 31.700 -0.013 0.000 1.038 352 P HA 0.134 nan 4.420 nan 0.000 0.273 352 P C -0.927 176.380 177.300 0.010 0.000 1.250 352 P CA -0.219 62.874 63.100 -0.011 0.000 0.793 352 P CB 0.527 32.219 31.700 -0.014 0.000 1.011 353 L N 0.000 121.230 121.223 0.011 0.000 2.949 353 L HA 0.000 7.135 4.340 4.658 0.000 0.249 353 L CA 0.000 54.855 54.840 0.025 0.000 0.813 353 L CB 0.000 42.069 42.059 0.016 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502