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 2zaz_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGXX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.632 176.600 0.054 0.000 1.382 4 E CA 0.000 56.420 56.400 0.034 0.000 0.976 4 E CB 0.000 29.715 29.700 0.026 0.000 0.812 5 R N 2.226 122.772 120.500 0.078 0.000 2.298 5 R HA 0.291 4.630 4.340 -0.002 0.000 0.310 5 R C -1.999 174.369 176.300 0.112 0.000 1.068 5 R CA -1.238 54.943 56.100 0.134 0.000 0.957 5 R CB 0.312 30.710 30.300 0.164 0.000 1.003 5 R HN 0.247 nan 8.270 nan 0.000 0.454 6 P HA 0.035 nan 4.420 nan 0.000 0.271 6 P C -0.779 176.550 177.300 0.049 0.000 1.233 6 P CA -0.186 62.880 63.100 -0.056 0.000 0.789 6 P CB 0.530 32.052 31.700 -0.296 0.000 0.951 7 T N 1.814 116.371 114.554 0.005 0.000 2.851 7 T HA 0.314 4.663 4.350 -0.002 0.000 0.298 7 T C 0.023 174.759 174.700 0.060 0.000 0.977 7 T CA 0.329 62.495 62.100 0.110 0.000 1.126 7 T CB -0.274 68.632 68.868 0.063 0.000 0.916 7 T HN 0.116 nan 8.240 nan 0.000 0.529 8 F N 2.484 122.454 119.950 0.034 0.000 2.432 8 F HA 0.578 5.105 4.527 -0.001 0.000 0.329 8 F C 0.019 175.904 175.800 0.143 0.000 1.076 8 F CA -1.142 56.879 58.000 0.036 0.000 1.018 8 F CB 1.109 40.098 39.000 -0.018 0.000 1.201 8 F HN 0.572 nan 8.300 nan 0.000 0.489 9 Y N -0.684 119.714 120.300 0.163 0.000 2.545 9 Y HA 0.831 5.379 4.550 -0.002 0.000 0.348 9 Y C -1.125 174.869 175.900 0.158 0.000 1.002 9 Y CA -1.896 56.281 58.100 0.127 0.000 1.039 9 Y CB 1.198 39.700 38.460 0.070 0.000 1.271 9 Y HN 0.528 nan 8.280 nan 0.000 0.467 10 R N 2.467 123.049 120.500 0.136 0.000 2.604 10 R HA 0.572 4.911 4.340 -0.002 0.000 0.287 10 R C -1.130 175.242 176.300 0.121 0.000 0.970 10 R CA -1.003 55.146 56.100 0.082 0.000 0.946 10 R CB 1.926 32.296 30.300 0.116 0.000 1.127 10 R HN 0.907 nan 8.270 nan 0.000 0.473 11 Q N 0.287 120.163 119.800 0.127 0.000 2.435 11 Q HA 0.290 4.629 4.340 -0.002 0.000 0.282 11 Q C -1.515 174.601 176.000 0.192 0.000 1.020 11 Q CA -1.017 54.879 55.803 0.154 0.000 0.820 11 Q CB 2.085 30.912 28.738 0.147 0.000 1.436 11 Q HN 0.582 nan 8.270 nan 0.000 0.395 12 E N 2.481 122.774 120.200 0.155 0.000 2.167 12 E HA 0.379 4.728 4.350 -0.002 0.000 0.284 12 E C -1.260 175.426 176.600 0.144 0.000 1.016 12 E CA -0.463 56.039 56.400 0.170 0.000 0.817 12 E CB 0.811 30.583 29.700 0.120 0.000 1.080 12 E HN 0.568 nan 8.360 nan 0.000 0.397 13 L N 5.523 126.865 121.223 0.199 0.000 2.337 13 L HA 0.288 4.627 4.340 -0.002 0.000 0.269 13 L C -0.771 176.170 176.870 0.118 0.000 1.018 13 L CA -0.937 53.942 54.840 0.065 0.000 0.876 13 L CB 0.487 42.423 42.059 -0.204 0.000 1.236 13 L HN 0.751 nan 8.230 nan 0.000 0.436 14 N N 3.190 121.936 118.700 0.076 0.000 2.631 14 N HA -0.293 4.446 4.740 -0.002 0.000 0.303 14 N C 0.162 175.732 175.510 0.100 0.000 1.241 14 N CA 0.843 53.937 53.050 0.074 0.000 0.725 14 N CB -0.663 37.854 38.487 0.050 0.000 0.989 14 N HN 0.781 nan 8.380 nan 0.000 0.548 15 K N -3.563 116.889 120.400 0.088 0.000 3.610 15 K HA -0.276 4.043 4.320 -0.002 0.000 0.283 15 K C 0.105 176.757 176.600 0.088 0.000 1.210 15 K CA 1.844 58.176 56.287 0.074 0.000 1.026 15 K CB -1.503 31.029 32.500 0.054 0.000 1.295 15 K HN 0.785 nan 8.250 nan 0.000 0.468 16 T N 0.575 115.220 114.554 0.151 0.000 2.863 16 T HA 0.572 4.921 4.350 -0.002 0.000 0.285 16 T C -0.683 174.163 174.700 0.242 0.000 1.009 16 T CA -0.928 61.261 62.100 0.148 0.000 0.989 16 T CB 0.990 69.939 68.868 0.135 0.000 1.004 16 T HN 0.129 nan 8.240 nan 0.000 0.455 17 I N 4.279 124.921 120.570 0.119 0.000 2.371 17 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 17 I C -0.598 175.604 176.117 0.141 0.000 1.028 17 I CA -0.581 60.817 61.300 0.164 0.000 1.345 17 I CB 0.710 38.764 38.000 0.090 0.000 1.407 17 I HN 0.721 nan 8.210 nan 0.000 0.501 18 W N 5.063 126.434 121.300 0.118 0.000 2.475 18 W HA 0.447 5.106 4.660 -0.001 0.000 0.317 18 W C 0.268 176.824 176.519 0.062 0.000 1.046 18 W CA -0.552 56.901 57.345 0.179 0.000 1.215 18 W CB 1.092 30.624 29.460 0.120 0.000 1.335 18 W HN 0.422 nan 8.180 nan 0.000 0.471 19 E N 3.374 123.713 120.200 0.230 0.000 2.235 19 E HA 0.505 4.854 4.350 -0.002 0.000 0.252 19 E C -1.260 175.377 176.600 0.062 0.000 0.886 19 E CA -0.561 55.905 56.400 0.110 0.000 0.767 19 E CB 1.038 30.829 29.700 0.152 0.000 1.205 19 E HN 0.343 nan 8.360 nan 0.000 0.421 20 V N 1.256 121.109 119.914 -0.101 0.000 3.040 20 V HA 0.734 4.853 4.120 -0.002 0.000 0.312 20 V C -2.792 172.956 176.094 -0.576 0.000 1.115 20 V CA -2.901 59.188 62.300 -0.352 0.000 0.998 20 V CB 1.620 33.333 31.823 -0.183 0.000 1.042 20 V HN 0.489 nan 8.190 nan 0.000 0.433 21 P HA 0.183 nan 4.420 nan 0.000 0.266 21 P C 0.614 177.753 177.300 -0.270 0.000 1.195 21 P CA 0.271 62.828 63.100 -0.906 0.000 0.768 21 P CB 0.409 31.534 31.700 -0.958 0.000 0.838 22 E N 2.726 122.852 120.200 -0.124 0.000 2.187 22 E HA -0.300 4.049 4.350 -0.002 0.000 0.199 22 E C 1.868 178.397 176.600 -0.118 0.000 1.004 22 E CA 1.181 57.572 56.400 -0.016 0.000 0.813 22 E CB -0.229 29.410 29.700 -0.103 0.000 0.736 22 E HN 0.522 nan 8.360 nan 0.000 0.468 23 R N 0.585 120.900 120.500 -0.308 0.000 2.139 23 R HA -0.160 4.179 4.340 -0.002 0.000 0.243 23 R C 0.191 176.236 176.300 -0.425 0.000 1.145 23 R CA 1.063 56.904 56.100 -0.432 0.000 0.976 23 R CB -0.623 29.288 30.300 -0.648 0.000 0.866 23 R HN 0.108 nan 8.270 nan 0.000 0.449 24 Y N 2.127 122.403 120.300 -0.039 0.000 2.404 24 Y HA 0.303 4.852 4.550 -0.002 0.000 0.344 24 Y C 0.318 176.308 175.900 0.150 0.000 0.995 24 Y CA -0.569 57.548 58.100 0.027 0.000 1.201 24 Y CB 0.808 39.275 38.460 0.011 0.000 1.151 24 Y HN 0.021 nan 8.280 nan 0.000 0.517 25 Q N 1.635 121.601 119.800 0.275 0.000 2.416 25 Q HA 0.348 4.687 4.340 -0.002 0.000 0.279 25 Q C -0.197 175.937 176.000 0.222 0.000 1.101 25 Q CA -0.934 55.011 55.803 0.238 0.000 0.830 25 Q CB 1.790 30.634 28.738 0.176 0.000 1.402 25 Q HN 0.693 nan 8.270 nan 0.000 0.445 26 N N 0.138 118.932 118.700 0.157 0.000 2.738 26 N HA -0.190 4.549 4.740 -0.002 0.000 0.249 26 N C -0.908 174.644 175.510 0.070 0.000 1.047 26 N CA 0.370 53.479 53.050 0.097 0.000 0.707 26 N CB -1.471 37.066 38.487 0.083 0.000 0.937 26 N HN 0.389 nan 8.380 nan 0.000 0.545 27 L N 0.282 121.536 121.223 0.052 0.000 2.513 27 L HA 0.145 4.484 4.340 -0.002 0.000 0.272 27 L C 0.922 177.719 176.870 -0.122 0.000 1.187 27 L CA 0.919 55.719 54.840 -0.068 0.000 0.895 27 L CB 0.814 42.777 42.059 -0.161 0.000 1.147 27 L HN 0.254 nan 8.230 nan 0.000 0.483 28 S N 5.141 120.758 115.700 -0.138 0.000 2.733 28 S HA 0.616 5.085 4.470 -0.002 0.000 0.294 28 S C -2.662 171.847 174.600 -0.152 0.000 1.149 28 S CA -1.491 56.637 58.200 -0.121 0.000 1.034 28 S CB 1.313 64.480 63.200 -0.055 0.000 1.015 28 S HN 0.244 nan 8.310 nan 0.000 0.486 29 P HA 0.068 nan 4.420 nan 0.000 0.264 29 P C 0.664 177.927 177.300 -0.061 0.000 1.193 29 P CA -0.160 62.861 63.100 -0.131 0.000 0.763 29 P CB 0.751 32.397 31.700 -0.089 0.000 0.810 30 V N 1.091 120.983 119.914 -0.037 0.000 3.350 30 V HA 0.510 4.629 4.120 -0.002 0.000 0.246 30 V C 0.658 176.754 176.094 0.005 0.000 1.363 30 V CA 0.891 63.184 62.300 -0.012 0.000 1.162 30 V CB -0.071 31.748 31.823 -0.007 0.000 0.947 30 V HN 0.540 nan 8.190 nan 0.000 0.454 37 S N -0.960 114.751 115.700 0.018 0.000 2.580 37 S HA 0.648 5.117 4.470 -0.002 0.000 0.274 37 S C 0.136 174.915 174.600 0.297 0.000 1.329 37 S CA -0.597 57.711 58.200 0.180 0.000 1.036 37 S CB 1.792 65.199 63.200 0.344 0.000 0.919 37 S HN 0.787 nan 8.310 nan 0.000 0.515 38 V N 1.261 121.322 119.914 0.245 0.000 2.604 38 V HA 0.438 4.557 4.120 -0.002 0.000 0.305 38 V C -0.331 175.808 176.094 0.074 0.000 1.043 38 V CA -0.687 61.739 62.300 0.209 0.000 0.888 38 V CB 1.479 33.359 31.823 0.095 0.000 0.995 38 V HN 1.051 nan 8.190 nan 0.000 0.429 39 C N 3.523 122.807 119.300 -0.027 0.000 2.455 39 C HA 0.833 5.292 4.460 -0.002 0.000 0.320 39 C C 0.748 175.681 174.990 -0.096 0.000 1.226 39 C CA -0.756 58.117 59.018 -0.241 0.000 1.569 39 C CB 1.145 28.470 27.740 -0.692 0.000 2.200 39 C HN 1.033 nan 8.230 nan 0.000 0.491 40 A N 2.507 125.286 122.820 -0.068 0.000 2.371 40 A HA 0.832 5.151 4.320 -0.002 0.000 0.257 40 A C 0.043 177.631 177.584 0.008 0.000 1.089 40 A CA 0.230 52.264 52.037 -0.006 0.000 0.794 40 A CB 0.372 19.378 19.000 0.011 0.000 1.029 40 A HN 1.593 nan 8.150 nan 0.000 0.488 41 A N 0.576 123.441 122.820 0.076 0.000 2.610 41 A HA 0.651 4.970 4.320 -0.002 0.000 0.291 41 A C -1.421 176.312 177.584 0.249 0.000 1.086 41 A CA -0.471 51.654 52.037 0.146 0.000 0.677 41 A CB 0.743 19.828 19.000 0.142 0.000 1.278 41 A HN 1.439 nan 8.150 nan 0.000 0.414 42 F N 1.491 121.510 119.950 0.115 0.000 2.411 42 F HA 0.518 5.044 4.527 -0.002 0.000 0.352 42 F C -0.198 175.685 175.800 0.138 0.000 1.123 42 F CA -0.826 57.236 58.000 0.104 0.000 1.044 42 F CB 1.243 40.277 39.000 0.056 0.000 1.135 42 F HN 0.541 nan 8.300 nan 0.000 0.461 43 D N 4.117 124.263 120.400 -0.424 0.000 2.374 43 D HA 0.065 4.704 4.640 -0.002 0.000 0.240 43 D C 1.310 177.143 176.300 -0.778 0.000 1.229 43 D CA 0.162 53.924 54.000 -0.395 0.000 0.895 43 D CB 1.034 41.753 40.800 -0.134 0.000 1.046 43 D HN 0.689 nan 8.370 nan 0.000 0.498 44 T N 1.060 115.285 114.554 -0.548 0.000 3.007 44 T HA -0.155 4.194 4.350 -0.002 0.000 0.270 44 T C 1.579 176.117 174.700 -0.270 0.000 1.107 44 T CA 0.765 62.648 62.100 -0.361 0.000 1.118 44 T CB 0.052 68.870 68.868 -0.083 0.000 0.889 44 T HN 0.328 nan 8.240 nan 0.000 0.506 45 K N 1.241 121.463 120.400 -0.297 0.000 2.116 45 K HA -0.048 4.271 4.320 -0.002 0.000 0.203 45 K C 2.205 178.711 176.600 -0.157 0.000 1.052 45 K CA 1.604 57.770 56.287 -0.203 0.000 0.952 45 K CB -0.094 32.275 32.500 -0.218 0.000 0.729 45 K HN 0.605 nan 8.250 nan 0.000 0.446 46 T N -4.222 110.220 114.554 -0.187 0.000 3.001 46 T HA 0.204 4.553 4.350 -0.002 0.000 0.251 46 T C 1.189 175.820 174.700 -0.116 0.000 1.040 46 T CA 0.511 62.543 62.100 -0.113 0.000 0.985 46 T CB 0.651 69.473 68.868 -0.076 0.000 1.011 46 T HN 0.288 nan 8.240 nan 0.000 0.509 47 G N 1.610 110.259 108.800 -0.251 0.000 2.153 47 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.252 47 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.252 47 G C -0.110 174.723 174.900 -0.112 0.000 0.994 47 G CA 0.340 45.327 45.100 -0.187 0.000 0.698 47 G HN 0.643 nan 8.290 nan 0.000 0.521 48 L N -0.408 120.706 121.223 -0.181 0.000 2.357 48 L HA 0.642 4.981 4.340 -0.002 0.000 0.273 48 L C 1.010 177.896 176.870 0.026 0.000 1.080 48 L CA -1.159 53.683 54.840 0.004 0.000 0.803 48 L CB 1.021 43.110 42.059 0.051 0.000 1.174 48 L HN 0.028 nan 8.230 nan 0.000 0.443 49 R N 1.561 122.169 120.500 0.181 0.000 2.347 49 R HA 0.414 4.753 4.340 -0.002 0.000 0.304 49 R C -0.708 175.678 176.300 0.143 0.000 1.072 49 R CA -0.168 56.055 56.100 0.205 0.000 0.980 49 R CB 0.915 31.332 30.300 0.194 0.000 0.986 49 R HN 0.487 nan 8.270 nan 0.000 0.448 50 V N -0.472 119.512 119.914 0.117 0.000 3.001 50 V HA 0.925 5.044 4.120 -0.002 0.000 0.314 50 V C -0.489 175.636 176.094 0.051 0.000 1.099 50 V CA -1.334 61.008 62.300 0.070 0.000 0.989 50 V CB 2.159 34.013 31.823 0.051 0.000 1.040 50 V HN 0.744 nan 8.190 nan 0.000 0.434 51 A N 2.505 125.343 122.820 0.031 0.000 2.292 51 A HA 0.835 5.153 4.320 -0.002 0.000 0.319 51 A C -0.546 177.043 177.584 0.009 0.000 1.206 51 A CA -0.633 51.419 52.037 0.026 0.000 0.835 51 A CB 1.286 20.308 19.000 0.037 0.000 1.164 51 A HN 1.382 nan 8.150 nan 0.000 0.505 52 V N 3.104 123.047 119.914 0.049 0.000 2.378 52 V HA 0.358 4.477 4.120 -0.002 0.000 0.288 52 V C 0.086 176.343 176.094 0.270 0.000 1.016 52 V CA -0.588 61.783 62.300 0.119 0.000 0.840 52 V CB 1.247 33.197 31.823 0.211 0.000 0.994 52 V HN 0.911 nan 8.190 nan 0.000 0.431 53 K N 4.562 125.038 120.400 0.127 0.000 2.240 53 K HA 0.421 4.740 4.320 -0.002 0.000 0.271 53 K C -0.242 176.288 176.600 -0.117 0.000 1.018 53 K CA -0.597 55.735 56.287 0.075 0.000 0.874 53 K CB 0.924 33.412 32.500 -0.020 0.000 1.098 53 K HN 0.611 nan 8.250 nan 0.000 0.458 54 K N 6.308 126.532 120.400 -0.294 0.000 2.262 54 K HA 0.198 4.517 4.320 -0.002 0.000 0.282 54 K C -0.511 175.753 176.600 -0.559 0.000 1.066 54 K CA -0.520 55.269 56.287 -0.830 0.000 0.901 54 K CB 0.528 32.149 32.500 -1.465 0.000 1.089 54 K HN 0.636 nan 8.250 nan 0.000 0.476 55 L N 2.880 123.784 121.223 -0.532 0.000 2.455 55 L HA 0.018 4.357 4.340 -0.002 0.000 0.272 55 L C 0.684 177.323 176.870 -0.386 0.000 1.174 55 L CA 0.008 54.615 54.840 -0.388 0.000 0.869 55 L CB 1.073 42.912 42.059 -0.366 0.000 1.130 55 L HN 0.610 nan 8.230 nan 0.000 0.474 56 S N 4.644 120.179 115.700 -0.274 0.000 2.465 56 S HA 0.248 4.716 4.470 -0.002 0.000 0.279 56 S C 0.419 174.881 174.600 -0.231 0.000 1.201 56 S CA -0.523 57.536 58.200 -0.234 0.000 1.053 56 S CB 0.083 63.193 63.200 -0.151 0.000 0.953 56 S HN 0.671 nan 8.310 nan 0.000 0.488 57 R N 2.941 123.286 120.500 -0.259 0.000 3.188 57 R HA -0.101 4.238 4.340 -0.002 0.000 0.247 57 R C -2.032 174.073 176.300 -0.326 0.000 0.918 57 R CA 0.643 56.581 56.100 -0.270 0.000 0.629 57 R CB -1.499 28.641 30.300 -0.267 0.000 1.087 57 R HN 0.626 nan 8.270 nan 0.000 0.462 58 P HA -0.120 nan 4.420 nan 0.000 0.223 58 P C 0.303 177.087 177.300 -0.860 0.000 1.151 58 P CA 1.277 63.915 63.100 -0.770 0.000 0.787 58 P CB 0.165 31.152 31.700 -1.188 0.000 0.788 59 F N -1.014 118.870 119.950 -0.111 0.000 2.835 59 F HA 0.379 4.905 4.527 -0.002 0.000 0.342 59 F C 2.076 177.828 175.800 -0.080 0.000 1.202 59 F CA -0.598 57.362 58.000 -0.067 0.000 1.240 59 F CB -0.476 38.468 39.000 -0.092 0.000 1.005 59 F HN -0.202 nan 8.300 nan 0.000 0.507 60 Q N 0.845 120.605 119.800 -0.067 0.000 2.119 60 Q HA -0.064 4.275 4.340 -0.002 0.000 0.201 60 Q C 0.750 176.709 176.000 -0.068 0.000 0.972 60 Q CA 1.456 57.172 55.803 -0.145 0.000 0.847 60 Q CB 0.355 28.861 28.738 -0.387 0.000 0.903 60 Q HN 0.506 nan 8.270 nan 0.000 0.433 61 S N -2.653 113.048 115.700 0.003 0.000 2.685 61 S HA 0.333 4.802 4.470 -0.002 0.000 0.282 61 S C 0.762 175.443 174.600 0.134 0.000 1.159 61 S CA -0.842 57.401 58.200 0.072 0.000 0.833 61 S CB 0.298 63.553 63.200 0.091 0.000 1.151 61 S HN 0.155 nan 8.310 nan 0.000 0.485 62 I N 0.681 121.330 120.570 0.132 0.000 2.179 62 I HA -0.145 4.024 4.170 -0.002 0.000 0.242 62 I C 2.127 178.279 176.117 0.057 0.000 1.088 62 I CA 1.423 62.823 61.300 0.166 0.000 1.357 62 I CB -0.465 37.650 38.000 0.192 0.000 1.051 62 I HN 0.601 nan 8.210 nan 0.000 0.409 63 I N -0.100 120.497 120.570 0.044 0.000 2.208 63 I HA -0.355 3.814 4.170 -0.002 0.000 0.245 63 I C 2.588 178.653 176.117 -0.088 0.000 1.097 63 I CA 1.493 62.769 61.300 -0.039 0.000 1.363 63 I CB -0.588 37.400 38.000 -0.021 0.000 1.051 63 I HN 0.295 nan 8.210 nan 0.000 0.413 64 H N 0.069 119.089 119.070 -0.082 0.000 2.363 64 H HA -0.034 4.521 4.556 -0.002 0.000 0.301 64 H C 2.354 177.614 175.328 -0.113 0.000 1.074 64 H CA 1.409 57.391 56.048 -0.111 0.000 1.354 64 H CB 0.062 29.758 29.762 -0.110 0.000 1.397 64 H HN 0.376 nan 8.280 nan 0.000 0.516 65 A N 1.312 124.199 122.820 0.111 0.000 1.930 65 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 65 A C 2.349 179.920 177.584 -0.022 0.000 1.175 65 A CA 1.529 53.703 52.037 0.228 0.000 0.627 65 A CB -0.346 18.920 19.000 0.444 0.000 0.815 65 A HN 0.279 nan 8.150 nan 0.000 0.443 66 K N -0.415 119.715 120.400 -0.449 0.000 2.057 66 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 66 K C 2.330 178.729 176.600 -0.335 0.000 1.050 66 K CA 1.328 57.073 56.287 -0.903 0.000 0.935 66 K CB -0.198 31.604 32.500 -1.164 0.000 0.715 66 K HN 0.434 nan 8.250 nan 0.000 0.439 67 R N 0.109 120.474 120.500 -0.224 0.000 2.096 67 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 67 R C 1.708 177.946 176.300 -0.103 0.000 1.127 67 R CA 1.881 57.892 56.100 -0.147 0.000 0.968 67 R CB -0.254 29.922 30.300 -0.206 0.000 0.861 67 R HN 0.196 nan 8.270 nan 0.000 0.440 68 T N 0.164 114.664 114.554 -0.091 0.000 2.708 68 T HA -0.190 4.158 4.350 -0.002 0.000 0.266 68 T C 1.356 176.077 174.700 0.034 0.000 1.037 68 T CA 1.525 63.583 62.100 -0.071 0.000 1.146 68 T CB -0.503 68.263 68.868 -0.170 0.000 0.865 68 T HN 0.360 nan 8.240 nan 0.000 0.435 69 Y N 2.348 122.634 120.300 -0.024 0.000 2.128 69 Y HA -0.181 4.368 4.550 -0.002 0.000 0.284 69 Y C 2.703 178.501 175.900 -0.169 0.000 1.154 69 Y CA 1.700 59.769 58.100 -0.052 0.000 1.149 69 Y CB -0.302 38.134 38.460 -0.039 0.000 0.976 69 Y HN -0.006 nan 8.280 nan 0.000 0.505 70 R N 0.467 120.886 120.500 -0.135 0.000 2.080 70 R HA -0.258 4.081 4.340 -0.002 0.000 0.236 70 R C 2.372 178.640 176.300 -0.054 0.000 1.137 70 R CA 2.164 58.255 56.100 -0.016 0.000 0.943 70 R CB -0.569 29.854 30.300 0.205 0.000 0.846 70 R HN 0.583 nan 8.270 nan 0.000 0.431 71 E N 0.054 120.216 120.200 -0.064 0.000 2.077 71 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 71 E C 2.019 178.564 176.600 -0.092 0.000 0.989 71 E CA 1.193 57.554 56.400 -0.065 0.000 0.800 71 E CB -0.092 29.568 29.700 -0.068 0.000 0.746 71 E HN 0.316 nan 8.360 nan 0.000 0.452 72 L N 1.150 122.302 121.223 -0.119 0.000 2.056 72 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 72 L C 2.251 179.039 176.870 -0.136 0.000 1.078 72 L CA 1.520 56.293 54.840 -0.112 0.000 0.749 72 L CB -0.383 41.632 42.059 -0.074 0.000 0.901 72 L HN 0.026 nan 8.230 nan 0.000 0.433 73 R N -0.304 120.035 120.500 -0.270 0.000 2.083 73 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 73 R C 2.301 178.615 176.300 0.024 0.000 1.137 73 R CA 1.886 57.883 56.100 -0.171 0.000 0.951 73 R CB -1.164 28.917 30.300 -0.364 0.000 0.851 73 R HN 0.409 nan 8.270 nan 0.000 0.434 74 L N 0.529 121.723 121.223 -0.049 0.000 2.017 74 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 74 L C 2.564 179.307 176.870 -0.211 0.000 1.073 74 L CA 1.185 55.882 54.840 -0.238 0.000 0.745 74 L CB -0.448 41.434 42.059 -0.295 0.000 0.894 74 L HN 0.130 nan 8.230 nan 0.000 0.432 75 L N -0.633 120.516 121.223 -0.123 0.000 2.093 75 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 75 L C 2.585 179.469 176.870 0.022 0.000 1.085 75 L CA 1.204 56.007 54.840 -0.061 0.000 0.755 75 L CB -0.423 41.614 42.059 -0.037 0.000 0.904 75 L HN 0.213 nan 8.230 nan 0.000 0.435 76 K N -0.956 119.480 120.400 0.058 0.000 2.147 76 K HA -0.237 4.081 4.320 -0.002 0.000 0.205 76 K C 1.996 178.683 176.600 0.146 0.000 1.049 76 K CA 1.362 57.740 56.287 0.151 0.000 0.936 76 K CB -0.135 32.464 32.500 0.165 0.000 0.722 76 K HN 0.306 nan 8.250 nan 0.000 0.446 77 H N -0.295 118.779 119.070 0.008 0.000 2.448 77 H HA 0.117 4.672 4.556 -0.002 0.000 0.292 77 H C 0.129 175.484 175.328 0.044 0.000 1.035 77 H CA 0.398 56.454 56.048 0.012 0.000 1.349 77 H CB 0.339 30.045 29.762 -0.093 0.000 1.425 77 H HN -0.098 nan 8.280 nan 0.000 0.539 78 M N 2.105 121.733 119.600 0.047 0.000 2.350 78 M HA 0.099 4.578 4.480 -0.002 0.000 0.338 78 M C -0.654 175.680 176.300 0.057 0.000 1.559 78 M CA 0.765 56.129 55.300 0.106 0.000 1.217 78 M CB 0.047 32.667 32.600 0.034 0.000 1.808 78 M HN 0.175 nan 8.290 nan 0.000 0.458 79 K N 3.321 123.748 120.400 0.046 0.000 2.592 79 K HA 0.359 4.678 4.320 -0.002 0.000 0.212 79 K C -0.829 175.625 176.600 -0.244 0.000 1.013 79 K CA -0.363 55.892 56.287 -0.053 0.000 1.034 79 K CB 1.338 33.825 32.500 -0.021 0.000 1.292 79 K HN 0.558 nan 8.250 nan 0.000 0.521 80 H N 1.006 119.832 119.070 -0.406 0.000 3.085 80 H HA 0.087 4.642 4.556 -0.002 0.000 0.356 80 H C -0.098 175.067 175.328 -0.272 0.000 1.178 80 H CA -0.295 55.427 56.048 -0.543 0.000 1.214 80 H CB 1.694 30.777 29.762 -1.133 0.000 1.881 80 H HN 0.445 nan 8.280 nan 0.000 0.538 81 E N 2.007 121.917 120.200 -0.483 0.000 2.209 81 E HA -0.147 4.202 4.350 -0.002 0.000 0.196 81 E C 0.315 176.883 176.600 -0.053 0.000 0.993 81 E CA 1.446 57.711 56.400 -0.225 0.000 0.819 81 E CB 0.161 29.701 29.700 -0.267 0.000 0.745 81 E HN 0.503 nan 8.360 nan 0.000 0.477 82 N N -0.544 118.252 118.700 0.160 0.000 2.238 82 N HA 0.105 4.844 4.740 -0.002 0.000 0.222 82 N C -1.337 174.210 175.510 0.062 0.000 1.133 82 N CA -0.244 52.858 53.050 0.086 0.000 0.854 82 N CB 1.381 39.897 38.487 0.049 0.000 1.041 82 N HN -0.160 nan 8.380 nan 0.000 0.510 83 V N 1.097 121.071 119.914 0.100 0.000 2.709 83 V HA 0.285 4.404 4.120 -0.002 0.000 0.308 83 V C -0.089 176.087 176.094 0.138 0.000 1.062 83 V CA -1.159 61.220 62.300 0.132 0.000 0.901 83 V CB 2.239 34.158 31.823 0.159 0.000 1.003 83 V HN 0.032 nan 8.190 nan 0.000 0.425 84 I N 3.625 124.309 120.570 0.190 0.000 2.906 84 I HA 0.360 4.529 4.170 -0.002 0.000 0.302 84 I C 0.827 177.034 176.117 0.149 0.000 1.220 84 I CA 1.211 62.616 61.300 0.174 0.000 1.441 84 I CB 0.265 38.385 38.000 0.199 0.000 1.336 84 I HN 0.776 nan 8.210 nan 0.000 0.565 85 G N 6.697 115.578 108.800 0.134 0.000 2.473 85 G HA2 0.560 4.518 3.960 -0.002 0.000 0.321 85 G HA3 0.560 4.518 3.960 -0.002 0.000 0.321 85 G C -1.557 173.400 174.900 0.094 0.000 1.200 85 G CA -0.852 44.315 45.100 0.111 0.000 0.963 85 G HN 0.625 nan 8.290 nan 0.000 0.483 86 L N 1.409 122.693 121.223 0.101 0.000 2.260 86 L HA 0.409 4.748 4.340 -0.002 0.000 0.289 86 L C 1.092 178.048 176.870 0.143 0.000 1.057 86 L CA -0.366 54.517 54.840 0.073 0.000 0.811 86 L CB 0.995 43.089 42.059 0.057 0.000 1.184 86 L HN 0.548 nan 8.230 nan 0.000 0.429 87 L N 2.617 123.865 121.223 0.043 0.000 2.179 87 L HA 0.154 4.493 4.340 -0.002 0.000 0.208 87 L C 0.053 177.048 176.870 0.209 0.000 1.096 87 L CA 0.689 55.583 54.840 0.091 0.000 0.779 87 L CB -0.064 41.960 42.059 -0.057 0.000 0.922 87 L HN 0.662 nan 8.230 nan 0.000 0.443 88 D N -2.092 118.278 120.400 -0.049 0.000 2.648 88 D HA 0.405 5.044 4.640 -0.002 0.000 0.244 88 D C -1.647 174.355 176.300 -0.497 0.000 1.244 88 D CA -0.224 53.652 54.000 -0.206 0.000 0.772 88 D CB 2.598 43.537 40.800 0.231 0.000 1.379 88 D HN -0.283 nan 8.370 nan 0.000 0.428 89 V N 3.088 122.652 119.914 -0.585 0.000 2.808 89 V HA 0.898 5.017 4.120 -0.002 0.000 0.308 89 V C -1.656 174.440 176.094 0.003 0.000 1.099 89 V CA -0.475 61.610 62.300 -0.357 0.000 0.920 89 V CB 1.190 32.756 31.823 -0.429 0.000 1.014 89 V HN 0.539 nan 8.190 nan 0.000 0.425 90 F N 2.598 122.596 119.950 0.080 0.000 2.685 90 F HA 0.921 5.447 4.527 -0.002 0.000 0.315 90 F C -0.718 175.292 175.800 0.349 0.000 1.126 90 F CA -0.649 57.475 58.000 0.206 0.000 0.950 90 F CB 1.809 40.946 39.000 0.228 0.000 1.360 90 F HN 0.564 nan 8.300 nan 0.000 0.469 91 T N 0.834 115.788 114.554 0.666 0.000 2.933 91 T HA 0.505 4.854 4.350 -0.002 0.000 0.305 91 T C -2.434 172.473 174.700 0.345 0.000 1.092 91 T CA -1.823 60.631 62.100 0.590 0.000 1.008 91 T CB 1.897 71.140 68.868 0.626 0.000 1.102 91 T HN 0.484 nan 8.240 nan 0.000 0.469 92 P HA 0.192 nan 4.420 nan 0.000 0.226 92 P C 0.259 177.389 177.300 -0.283 0.000 1.153 92 P CA 0.175 62.930 63.100 -0.575 0.000 0.777 92 P CB -0.162 31.360 31.700 -0.297 0.000 0.794 93 A N 0.577 123.420 122.820 0.039 0.000 2.498 93 A HA 0.063 4.382 4.320 -0.002 0.000 0.239 93 A C 1.191 178.821 177.584 0.077 0.000 1.068 93 A CA 0.083 52.177 52.037 0.095 0.000 0.766 93 A CB -0.018 19.141 19.000 0.265 0.000 1.003 93 A HN 0.073 nan 8.150 nan 0.000 0.497 94 R N 0.499 121.023 120.500 0.041 0.000 2.312 94 R HA 0.143 4.482 4.340 -0.002 0.000 0.205 94 R C 0.222 176.571 176.300 0.083 0.000 0.904 94 R CA 0.841 56.973 56.100 0.054 0.000 1.052 94 R CB 0.134 30.445 30.300 0.019 0.000 1.014 94 R HN 0.862 nan 8.270 nan 0.000 0.503 95 S N -1.427 114.298 115.700 0.042 0.000 2.643 95 S HA 0.144 4.613 4.470 -0.002 0.000 0.270 95 S C 0.216 174.611 174.600 -0.342 0.000 1.166 95 S CA -0.935 57.236 58.200 -0.049 0.000 0.815 95 S CB 1.030 64.201 63.200 -0.047 0.000 1.139 95 S HN -0.009 nan 8.310 nan 0.000 0.472 96 L N 1.148 122.019 121.223 -0.587 0.000 2.093 96 L HA 0.192 4.531 4.340 -0.002 0.000 0.208 96 L C 2.117 178.799 176.870 -0.312 0.000 1.085 96 L CA 2.134 56.491 54.840 -0.805 0.000 0.755 96 L CB -1.256 40.442 42.059 -0.601 0.000 0.904 96 L HN 0.826 nan 8.230 nan 0.000 0.435 97 E N 0.540 120.626 120.200 -0.190 0.000 2.160 97 E HA -0.226 4.122 4.350 -0.002 0.000 0.195 97 E C 1.814 178.372 176.600 -0.068 0.000 0.991 97 E CA 1.607 57.944 56.400 -0.105 0.000 0.810 97 E CB -0.239 29.416 29.700 -0.075 0.000 0.742 97 E HN 0.849 nan 8.360 nan 0.000 0.466 98 E N -0.536 119.633 120.200 -0.051 0.000 2.476 98 E HA 0.010 4.359 4.350 -0.002 0.000 0.196 98 E C -0.204 176.431 176.600 0.060 0.000 1.029 98 E CA -0.467 55.929 56.400 -0.005 0.000 0.896 98 E CB -0.146 29.553 29.700 -0.002 0.000 1.012 98 E HN 0.092 nan 8.360 nan 0.000 0.475 99 F N 2.307 122.172 119.950 -0.142 0.000 2.502 99 F HA 0.233 4.759 4.527 -0.002 0.000 0.371 99 F C 0.402 176.203 175.800 0.002 0.000 1.083 99 F CA -0.066 57.889 58.000 -0.074 0.000 1.174 99 F CB 0.577 39.446 39.000 -0.217 0.000 1.096 99 F HN -0.089 nan 8.300 nan 0.000 0.545 100 N N 2.202 120.788 118.700 -0.190 0.000 2.008 100 N HA 0.068 4.807 4.740 -0.002 0.000 0.228 100 N C -1.367 174.023 175.510 -0.201 0.000 1.375 100 N CA -0.200 52.731 53.050 -0.198 0.000 0.856 100 N CB 0.410 38.848 38.487 -0.081 0.000 1.096 100 N HN 0.464 nan 8.380 nan 0.000 0.489 101 D N 0.682 120.990 120.400 -0.152 0.000 2.619 101 D HA 0.356 4.995 4.640 -0.002 0.000 0.241 101 D C -0.987 175.302 176.300 -0.017 0.000 1.087 101 D CA -0.278 53.621 54.000 -0.168 0.000 0.851 101 D CB 3.039 43.766 40.800 -0.122 0.000 1.474 101 D HN -0.247 nan 8.370 nan 0.000 0.478 102 V N 2.401 122.193 119.914 -0.204 0.000 2.540 102 V HA 0.404 4.522 4.120 -0.002 0.000 0.302 102 V C -1.157 174.707 176.094 -0.384 0.000 1.035 102 V CA -0.682 61.574 62.300 -0.073 0.000 0.873 102 V CB 1.281 33.086 31.823 -0.031 0.000 0.992 102 V HN 0.406 nan 8.190 nan 0.000 0.428 103 Y N 4.451 124.480 120.300 -0.451 0.000 2.409 103 Y HA 0.716 5.265 4.550 -0.002 0.000 0.343 103 Y C -0.195 175.317 175.900 -0.648 0.000 0.973 103 Y CA -0.812 56.872 58.100 -0.693 0.000 1.064 103 Y CB 1.887 39.547 38.460 -1.332 0.000 1.207 103 Y HN 0.417 nan 8.280 nan 0.000 0.452 104 L N 3.917 124.971 121.223 -0.282 0.000 2.341 104 L HA 0.746 5.085 4.340 -0.002 0.000 0.278 104 L C -0.991 175.776 176.870 -0.172 0.000 1.005 104 L CA -1.074 53.630 54.840 -0.227 0.000 0.818 104 L CB 1.700 43.666 42.059 -0.156 0.000 1.259 104 L HN 0.309 nan 8.230 nan 0.000 0.418 105 V N 1.476 121.289 119.914 -0.169 0.000 2.495 105 V HA 0.706 4.825 4.120 -0.002 0.000 0.298 105 V C 0.153 176.199 176.094 -0.081 0.000 1.031 105 V CA -0.365 61.861 62.300 -0.122 0.000 0.871 105 V CB 1.838 33.583 31.823 -0.131 0.000 0.988 105 V HN 0.937 nan 8.190 nan 0.000 0.432 106 T N 0.213 114.735 114.554 -0.054 0.000 2.838 106 T HA 0.498 4.847 4.350 -0.002 0.000 0.292 106 T C -0.406 174.269 174.700 -0.042 0.000 1.113 106 T CA -0.827 61.247 62.100 -0.043 0.000 1.008 106 T CB 1.398 70.282 68.868 0.026 0.000 1.259 106 T HN 0.560 nan 8.240 nan 0.000 0.520 107 H N 0.442 119.539 119.070 0.045 0.000 2.972 107 H HA 0.168 4.723 4.556 -0.002 0.000 0.343 107 H C 0.022 175.373 175.328 0.038 0.000 1.054 107 H CA -0.153 55.922 56.048 0.044 0.000 1.412 107 H CB 0.613 30.398 29.762 0.037 0.000 1.385 107 H HN 0.459 nan 8.280 nan 0.000 0.600 108 L N 4.367 125.689 121.223 0.166 0.000 2.367 108 L HA 0.115 4.454 4.340 -0.002 0.000 0.275 108 L C -0.202 176.722 176.870 0.091 0.000 1.129 108 L CA 0.045 54.949 54.840 0.105 0.000 0.839 108 L CB 0.329 42.445 42.059 0.094 0.000 1.133 108 L HN 0.449 nan 8.230 nan 0.000 0.453 109 M N 4.669 124.306 119.600 0.062 0.000 2.268 109 M HA 0.325 4.804 4.480 -0.002 0.000 0.344 109 M C 1.083 177.397 176.300 0.023 0.000 1.106 109 M CA -0.271 55.052 55.300 0.037 0.000 1.010 109 M CB 0.989 33.604 32.600 0.025 0.000 1.649 109 M HN 0.759 nan 8.290 nan 0.000 0.443 110 G N 2.599 111.409 108.800 0.016 0.000 2.424 110 G HA2 0.258 4.217 3.960 -0.002 0.000 0.214 110 G HA3 0.258 4.217 3.960 -0.002 0.000 0.214 110 G C 0.326 175.226 174.900 0.000 0.000 1.202 110 G CA 0.585 45.691 45.100 0.011 0.000 0.793 110 G HN 0.766 nan 8.290 nan 0.000 0.534 111 A N 0.040 122.855 122.820 -0.008 0.000 2.380 111 A HA 0.658 4.977 4.320 -0.002 0.000 0.315 111 A C -0.995 176.572 177.584 -0.028 0.000 1.101 111 A CA -0.279 51.748 52.037 -0.016 0.000 0.771 111 A CB 1.636 20.625 19.000 -0.019 0.000 1.287 111 A HN 0.386 nan 8.150 nan 0.000 0.436 112 D N -0.132 120.248 120.400 -0.034 0.000 2.506 112 D HA 0.388 5.027 4.640 -0.002 0.000 0.254 112 D C 0.621 176.887 176.300 -0.057 0.000 1.089 112 D CA -0.700 53.270 54.000 -0.051 0.000 1.050 112 D CB 0.444 41.211 40.800 -0.055 0.000 1.221 112 D HN 0.196 nan 8.370 nan 0.000 0.589 113 L N 0.408 121.585 121.223 -0.076 0.000 2.201 113 L HA 0.010 4.349 4.340 -0.002 0.000 0.212 113 L C 1.532 178.371 176.870 -0.053 0.000 1.105 113 L CA 1.647 56.442 54.840 -0.074 0.000 0.775 113 L CB -1.157 40.842 42.059 -0.101 0.000 0.913 113 L HN 0.497 nan 8.230 nan 0.000 0.440 114 N N -0.533 118.138 118.700 -0.049 0.000 2.104 114 N HA -0.232 4.507 4.740 -0.002 0.000 0.190 114 N C 1.423 176.927 175.510 -0.009 0.000 1.024 114 N CA 1.604 54.642 53.050 -0.020 0.000 0.853 114 N CB -0.157 38.321 38.487 -0.015 0.000 1.008 114 N HN 0.551 nan 8.380 nan 0.000 0.424 115 N N 0.274 118.964 118.700 -0.017 0.000 2.205 115 N HA -0.115 4.623 4.740 -0.002 0.000 0.186 115 N C 1.302 176.804 175.510 -0.014 0.000 1.015 115 N CA 0.674 53.717 53.050 -0.012 0.000 0.862 115 N CB 0.128 38.606 38.487 -0.015 0.000 0.986 115 N HN 0.205 nan 8.380 nan 0.000 0.429 116 I N 0.527 121.082 120.570 -0.024 0.000 2.185 116 I HA -0.121 4.048 4.170 -0.002 0.000 0.235 116 I C 2.311 178.420 176.117 -0.013 0.000 1.069 116 I CA 0.888 62.171 61.300 -0.029 0.000 1.354 116 I CB -1.398 36.573 38.000 -0.048 0.000 1.093 116 I HN -0.063 nan 8.210 nan 0.000 0.411 117 V N 1.303 121.213 119.914 -0.007 0.000 2.370 117 V HA -0.302 3.816 4.120 -0.002 0.000 0.252 117 V C 2.546 178.650 176.094 0.017 0.000 1.068 117 V CA 2.036 64.341 62.300 0.010 0.000 1.061 117 V CB -1.019 30.815 31.823 0.017 0.000 0.656 117 V HN 0.449 nan 8.190 nan 0.000 0.455 118 K N -1.148 119.262 120.400 0.015 0.000 2.186 118 K HA -0.008 4.311 4.320 -0.002 0.000 0.202 118 K C 1.458 178.069 176.600 0.017 0.000 1.052 118 K CA 1.379 57.679 56.287 0.021 0.000 0.965 118 K CB 0.090 32.605 32.500 0.026 0.000 0.746 118 K HN 0.539 nan 8.250 nan 0.000 0.457 119 C N 1.398 120.705 119.300 0.010 0.000 3.125 119 C HA 0.259 4.718 4.460 -0.002 0.000 0.284 119 C C -0.567 174.428 174.990 0.008 0.000 1.386 119 C CA -0.677 58.347 59.018 0.009 0.000 1.763 119 C CB -0.660 27.084 27.740 0.005 0.000 2.377 119 C HN 0.450 nan 8.230 nan 0.000 0.620 120 Q N -0.798 119.009 119.800 0.010 0.000 2.578 120 Q HA 0.369 4.707 4.340 -0.002 0.000 0.284 120 Q C -1.583 174.436 176.000 0.032 0.000 0.960 120 Q CA -0.733 55.080 55.803 0.016 0.000 0.809 120 Q CB 1.457 30.197 28.738 0.002 0.000 1.462 120 Q HN 0.134 nan 8.270 nan 0.000 0.392 121 K N 1.686 122.116 120.400 0.051 0.000 2.234 121 K HA 0.416 4.735 4.320 -0.002 0.000 0.282 121 K C -0.949 175.729 176.600 0.130 0.000 1.039 121 K CA -0.377 55.954 56.287 0.073 0.000 0.928 121 K CB 0.676 33.215 32.500 0.065 0.000 1.039 121 K HN 0.554 nan 8.250 nan 0.000 0.470 122 L N 4.816 126.124 121.223 0.143 0.000 2.257 122 L HA 0.210 4.549 4.340 -0.002 0.000 0.290 122 L C 0.770 177.766 176.870 0.210 0.000 1.044 122 L CA -0.822 54.170 54.840 0.254 0.000 0.810 122 L CB 1.228 43.391 42.059 0.173 0.000 1.193 122 L HN 0.825 nan 8.230 nan 0.000 0.425 123 T N -2.249 112.424 114.554 0.199 0.000 2.748 123 T HA -0.038 4.311 4.350 -0.002 0.000 0.304 123 T C 0.852 175.576 174.700 0.039 0.000 1.041 123 T CA -0.395 61.704 62.100 -0.001 0.000 1.033 123 T CB 1.157 69.902 68.868 -0.206 0.000 0.995 123 T HN 0.629 nan 8.240 nan 0.000 0.536 124 D N -0.165 120.258 120.400 0.038 0.000 2.178 124 D HA -0.144 4.495 4.640 -0.002 0.000 0.201 124 D C 1.662 178.010 176.300 0.080 0.000 0.980 124 D CA 1.382 55.441 54.000 0.099 0.000 0.842 124 D CB -0.362 40.501 40.800 0.104 0.000 0.948 124 D HN 0.781 nan 8.370 nan 0.000 0.472 125 D N -1.567 118.828 120.400 -0.008 0.000 2.178 125 D HA -0.142 4.497 4.640 -0.002 0.000 0.202 125 D C 1.678 178.048 176.300 0.116 0.000 0.974 125 D CA 1.204 55.214 54.000 0.016 0.000 0.841 125 D CB -0.092 40.670 40.800 -0.064 0.000 0.953 125 D HN 0.459 nan 8.370 nan 0.000 0.478 126 H N -1.217 117.930 119.070 0.129 0.000 2.357 126 H HA -0.044 4.511 4.556 -0.002 0.000 0.301 126 H C 2.200 177.622 175.328 0.157 0.000 1.082 126 H CA 1.105 57.243 56.048 0.150 0.000 1.342 126 H CB 0.233 30.060 29.762 0.109 0.000 1.389 126 H HN 0.027 nan 8.280 nan 0.000 0.511 127 V N 1.061 121.137 119.914 0.271 0.000 2.343 127 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 127 V C 2.145 178.408 176.094 0.283 0.000 1.051 127 V CA 1.750 64.196 62.300 0.243 0.000 1.036 127 V CB -0.545 31.420 31.823 0.238 0.000 0.654 127 V HN 0.469 nan 8.190 nan 0.000 0.451 128 Q N -0.926 118.997 119.800 0.205 0.000 2.030 128 Q HA -0.243 4.096 4.340 -0.002 0.000 0.204 128 Q C 2.224 178.388 176.000 0.273 0.000 0.986 128 Q CA 2.197 58.081 55.803 0.135 0.000 0.843 128 Q CB -0.355 28.365 28.738 -0.029 0.000 0.904 128 Q HN 0.606 nan 8.270 nan 0.000 0.420 129 F N 1.151 121.027 119.950 -0.123 0.000 2.102 129 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 129 F C 1.806 177.534 175.800 -0.121 0.000 1.105 129 F CA 1.228 58.974 58.000 -0.423 0.000 1.239 129 F CB -0.331 38.462 39.000 -0.345 0.000 0.991 129 F HN -0.022 nan 8.300 nan 0.000 0.474 130 L N -0.528 120.670 121.223 -0.041 0.000 2.027 130 L HA -0.241 4.098 4.340 -0.002 0.000 0.206 130 L C 2.447 179.252 176.870 -0.108 0.000 1.074 130 L CA 0.749 55.499 54.840 -0.149 0.000 0.745 130 L CB -0.644 41.394 42.059 -0.034 0.000 0.898 130 L HN 0.083 nan 8.230 nan 0.000 0.433 131 I N -1.071 119.535 120.570 0.059 0.000 2.315 131 I HA -0.296 3.872 4.170 -0.002 0.000 0.248 131 I C 2.493 178.555 176.117 -0.091 0.000 1.117 131 I CA 1.428 62.781 61.300 0.088 0.000 1.404 131 I CB -1.208 36.995 38.000 0.338 0.000 1.071 131 I HN 0.253 nan 8.210 nan 0.000 0.419 132 Y N 2.406 122.558 120.300 -0.247 0.000 2.069 132 Y HA -0.332 4.217 4.550 -0.002 0.000 0.278 132 Y C 2.754 178.411 175.900 -0.405 0.000 1.175 132 Y CA 2.140 59.867 58.100 -0.620 0.000 1.134 132 Y CB -0.492 37.750 38.460 -0.364 0.000 0.965 132 Y HN 0.244 nan 8.280 nan 0.000 0.498 133 Q N -0.165 119.379 119.800 -0.427 0.000 2.084 133 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 133 Q C 2.357 178.140 176.000 -0.363 0.000 0.978 133 Q CA 2.093 57.635 55.803 -0.435 0.000 0.844 133 Q CB -0.243 28.227 28.738 -0.447 0.000 0.898 133 Q HN 0.588 nan 8.270 nan 0.000 0.426 134 I N 0.526 120.912 120.570 -0.306 0.000 2.179 134 I HA -0.303 3.865 4.170 -0.002 0.000 0.242 134 I C 2.125 178.074 176.117 -0.281 0.000 1.088 134 I CA 1.177 62.324 61.300 -0.256 0.000 1.357 134 I CB -0.260 37.621 38.000 -0.199 0.000 1.051 134 I HN 0.190 nan 8.210 nan 0.000 0.409 135 L N 0.073 121.098 121.223 -0.330 0.000 2.141 135 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 135 L C 2.741 179.404 176.870 -0.346 0.000 1.094 135 L CA 1.067 55.718 54.840 -0.316 0.000 0.763 135 L CB -0.510 41.339 42.059 -0.350 0.000 0.908 135 L HN 0.196 nan 8.230 nan 0.000 0.437 136 R N 0.212 120.429 120.500 -0.471 0.000 2.073 136 R HA -0.132 4.206 4.340 -0.002 0.000 0.234 136 R C 2.290 178.431 176.300 -0.265 0.000 1.134 136 R CA 1.492 57.380 56.100 -0.353 0.000 0.952 136 R CB -0.462 29.573 30.300 -0.442 0.000 0.850 136 R HN 0.369 nan 8.270 nan 0.000 0.433 137 G N 0.723 109.339 108.800 -0.307 0.000 2.418 137 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 137 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 137 G C 1.442 176.167 174.900 -0.292 0.000 1.158 137 G CA 0.441 45.291 45.100 -0.417 0.000 0.771 137 G HN 0.217 nan 8.290 nan 0.000 0.545 138 L N 0.131 121.184 121.223 -0.283 0.000 2.056 138 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 138 L C 2.866 179.526 176.870 -0.350 0.000 1.078 138 L CA 1.450 56.054 54.840 -0.393 0.000 0.749 138 L CB -0.331 41.477 42.059 -0.419 0.000 0.901 138 L HN 0.267 nan 8.230 nan 0.000 0.433 139 K N -0.270 120.019 120.400 -0.184 0.000 2.074 139 K HA -0.293 4.026 4.320 -0.002 0.000 0.209 139 K C 2.252 178.845 176.600 -0.010 0.000 1.048 139 K CA 2.006 58.264 56.287 -0.048 0.000 0.926 139 K CB -0.335 32.162 32.500 -0.005 0.000 0.713 139 K HN 0.198 nan 8.250 nan 0.000 0.444 140 Y N 1.201 121.385 120.300 -0.194 0.000 2.133 140 Y HA -0.182 4.367 4.550 -0.002 0.000 0.287 140 Y C 1.946 177.797 175.900 -0.082 0.000 1.134 140 Y CA 1.762 59.767 58.100 -0.159 0.000 1.133 140 Y CB -0.199 37.999 38.460 -0.436 0.000 0.987 140 Y HN 0.004 nan 8.280 nan 0.000 0.502 141 I N -0.235 120.315 120.570 -0.033 0.000 2.163 141 I HA -0.398 3.771 4.170 -0.002 0.000 0.243 141 I C 2.283 178.428 176.117 0.047 0.000 1.085 141 I CA 2.048 63.343 61.300 -0.008 0.000 1.347 141 I CB -0.602 37.465 38.000 0.113 0.000 1.044 141 I HN 0.351 nan 8.210 nan 0.000 0.408 142 H N -0.346 118.727 119.070 0.005 0.000 2.421 142 H HA -0.129 4.426 4.556 -0.002 0.000 0.298 142 H C 2.466 177.787 175.328 -0.012 0.000 1.087 142 H CA 1.146 57.204 56.048 0.017 0.000 1.330 142 H CB 0.014 29.799 29.762 0.039 0.000 1.388 142 H HN 0.401 nan 8.280 nan 0.000 0.526 143 S N 0.519 116.259 115.700 0.067 0.000 2.474 143 S HA -0.032 4.436 4.470 -0.002 0.000 0.235 143 S C 1.988 176.581 174.600 -0.011 0.000 0.997 143 S CA 0.624 58.834 58.200 0.016 0.000 0.949 143 S CB 0.077 63.266 63.200 -0.018 0.000 0.766 143 S HN 0.410 nan 8.310 nan 0.000 0.517 144 A N 0.858 123.650 122.820 -0.046 0.000 2.345 144 A HA 0.303 4.622 4.320 -0.002 0.000 0.225 144 A C 0.394 178.005 177.584 0.046 0.000 1.243 144 A CA 0.175 52.202 52.037 -0.017 0.000 0.875 144 A CB -0.253 18.686 19.000 -0.101 0.000 0.929 144 A HN 0.345 nan 8.150 nan 0.000 0.502 145 D N -0.787 119.649 120.400 0.059 0.000 2.800 145 D HA -0.147 4.492 4.640 -0.002 0.000 0.232 145 D C -0.391 175.967 176.300 0.096 0.000 1.137 145 D CA 1.000 55.041 54.000 0.068 0.000 0.718 145 D CB -1.405 39.424 40.800 0.049 0.000 1.084 145 D HN 0.549 nan 8.370 nan 0.000 0.432 146 I N 0.765 121.402 120.570 0.111 0.000 2.377 146 I HA 0.345 4.514 4.170 -0.002 0.000 0.293 146 I C 0.818 177.084 176.117 0.249 0.000 0.987 146 I CA -0.714 60.661 61.300 0.124 0.000 1.185 146 I CB 1.416 39.412 38.000 -0.006 0.000 1.341 146 I HN -0.132 nan 8.210 nan 0.000 0.455 147 I N 5.261 125.971 120.570 0.234 0.000 2.354 147 I HA 0.181 4.350 4.170 -0.002 0.000 0.292 147 I C 1.245 177.550 176.117 0.314 0.000 0.989 147 I CA -0.510 60.969 61.300 0.300 0.000 1.188 147 I CB 1.421 39.580 38.000 0.265 0.000 1.342 147 I HN 0.684 nan 8.210 nan 0.000 0.457 148 H N 6.773 125.999 119.070 0.260 0.000 2.299 148 H HA -0.031 4.523 4.556 -0.002 0.000 0.302 148 H C 1.159 176.535 175.328 0.080 0.000 1.078 148 H CA 2.122 58.258 56.048 0.146 0.000 1.323 148 H CB 0.426 30.166 29.762 -0.036 0.000 1.381 148 H HN 0.650 nan 8.280 nan 0.000 0.498 149 R N -1.115 119.527 120.500 0.238 0.000 3.590 149 R HA -0.173 4.166 4.340 -0.002 0.000 0.463 149 R C -0.312 176.065 176.300 0.129 0.000 0.657 149 R CA 1.344 57.502 56.100 0.097 0.000 1.512 149 R CB -1.352 28.937 30.300 -0.017 0.000 2.154 149 R HN 0.347 nan 8.270 nan 0.000 0.409 150 D N 0.075 120.670 120.400 0.325 0.000 2.940 150 D HA 0.184 4.823 4.640 -0.002 0.000 0.366 150 D C -1.130 175.276 176.300 0.177 0.000 1.446 150 D CA -0.302 53.842 54.000 0.241 0.000 0.780 150 D CB 0.381 41.300 40.800 0.197 0.000 1.206 150 D HN -0.090 nan 8.370 nan 0.000 0.454 151 L N 2.155 123.380 121.223 0.004 0.000 2.410 151 L HA 0.320 4.659 4.340 -0.002 0.000 0.273 151 L C 0.520 177.260 176.870 -0.216 0.000 1.144 151 L CA 0.643 55.310 54.840 -0.287 0.000 0.863 151 L CB 0.112 42.011 42.059 -0.268 0.000 1.140 151 L HN 0.203 nan 8.230 nan 0.000 0.463 152 K N 3.140 123.335 120.400 -0.342 0.000 2.579 152 K HA 0.500 4.819 4.320 -0.002 0.000 0.284 152 K C -2.679 173.627 176.600 -0.491 0.000 0.990 152 K CA -1.593 54.325 56.287 -0.615 0.000 0.880 152 K CB 0.864 33.050 32.500 -0.523 0.000 1.488 152 K HN -0.049 nan 8.250 nan 0.000 0.425 153 P HA -0.250 nan 4.420 nan 0.000 0.216 153 P C 1.243 178.424 177.300 -0.198 0.000 1.150 153 P CA 1.910 64.833 63.100 -0.295 0.000 0.843 153 P CB 0.008 31.578 31.700 -0.216 0.000 0.787 154 S N -2.058 113.533 115.700 -0.182 0.000 2.507 154 S HA -0.042 4.427 4.470 -0.002 0.000 0.235 154 S C 1.406 175.942 174.600 -0.106 0.000 0.988 154 S CA 0.765 58.896 58.200 -0.115 0.000 0.944 154 S CB -0.955 62.193 63.200 -0.088 0.000 0.762 154 S HN 0.073 nan 8.310 nan 0.000 0.526 155 N N 0.972 119.587 118.700 -0.142 0.000 2.235 155 N HA 0.359 5.098 4.740 -0.002 0.000 0.209 155 N C -0.877 174.531 175.510 -0.169 0.000 1.122 155 N CA 0.090 53.060 53.050 -0.133 0.000 0.845 155 N CB 0.435 38.842 38.487 -0.134 0.000 1.004 155 N HN 0.451 nan 8.380 nan 0.000 0.499 156 L N 0.812 121.937 121.223 -0.163 0.000 2.345 156 L HA 0.588 4.927 4.340 -0.002 0.000 0.274 156 L C -0.105 176.697 176.870 -0.113 0.000 0.999 156 L CA -0.848 53.897 54.840 -0.159 0.000 0.849 156 L CB 1.544 43.492 42.059 -0.185 0.000 1.220 156 L HN -0.117 nan 8.230 nan 0.000 0.422 157 A N 3.709 126.476 122.820 -0.089 0.000 2.354 157 A HA 0.749 5.068 4.320 -0.002 0.000 0.269 157 A C -0.299 177.242 177.584 -0.072 0.000 1.109 157 A CA -0.295 51.705 52.037 -0.063 0.000 0.800 157 A CB 0.901 19.879 19.000 -0.036 0.000 1.045 157 A HN 0.425 nan 8.150 nan 0.000 0.489 158 V N 3.945 123.823 119.914 -0.060 0.000 2.569 158 V HA 0.289 4.408 4.120 -0.002 0.000 0.301 158 V C -0.432 175.639 176.094 -0.039 0.000 1.044 158 V CA -0.993 61.270 62.300 -0.063 0.000 0.874 158 V CB 1.648 33.429 31.823 -0.071 0.000 1.002 158 V HN 1.115 nan 8.190 nan 0.000 0.424 159 N N 2.841 121.523 118.700 -0.029 0.000 2.448 159 N HA 0.259 4.998 4.740 -0.002 0.000 0.274 159 N C 0.667 176.176 175.510 -0.002 0.000 1.239 159 N CA -0.582 52.460 53.050 -0.013 0.000 0.982 159 N CB 0.667 39.148 38.487 -0.011 0.000 1.199 159 N HN 0.578 nan 8.380 nan 0.000 0.576 160 E N -1.321 118.881 120.200 0.004 0.000 2.265 160 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 160 E C -0.224 176.389 176.600 0.021 0.000 0.996 160 E CA 0.963 57.367 56.400 0.006 0.000 0.832 160 E CB -0.081 29.624 29.700 0.008 0.000 0.756 160 E HN 0.529 nan 8.360 nan 0.000 0.491 161 D N -0.652 119.772 120.400 0.041 0.000 2.319 161 D HA 0.039 4.678 4.640 -0.002 0.000 0.230 161 D C 0.267 176.661 176.300 0.158 0.000 1.094 161 D CA 0.051 54.099 54.000 0.079 0.000 0.856 161 D CB -0.005 40.843 40.800 0.080 0.000 0.915 161 D HN 0.088 nan 8.370 nan 0.000 0.517 162 C N 1.083 120.444 119.300 0.102 0.000 4.326 162 C HA -0.197 4.262 4.460 -0.002 0.000 0.284 162 C C 0.565 175.610 174.990 0.092 0.000 1.419 162 C CA 0.040 59.132 59.018 0.122 0.000 1.920 162 C CB -2.191 25.698 27.740 0.247 0.000 1.306 162 C HN 0.377 nan 8.230 nan 0.000 0.786 163 E N -0.293 119.947 120.200 0.067 0.000 2.338 163 E HA 0.506 4.854 4.350 -0.002 0.000 0.272 163 E C -0.088 176.438 176.600 -0.124 0.000 1.029 163 E CA -0.013 56.357 56.400 -0.050 0.000 0.872 163 E CB 0.932 30.642 29.700 0.016 0.000 1.015 163 E HN 0.563 nan 8.360 nan 0.000 0.417 164 L N 2.555 123.659 121.223 -0.199 0.000 2.365 164 L HA 0.490 4.829 4.340 -0.002 0.000 0.273 164 L C -1.294 175.496 176.870 -0.135 0.000 1.000 164 L CA -0.571 54.164 54.840 -0.175 0.000 0.819 164 L CB 1.116 43.033 42.059 -0.237 0.000 1.284 164 L HN 0.395 nan 8.230 nan 0.000 0.418 165 K N 5.469 125.809 120.400 -0.099 0.000 2.378 165 K HA 0.518 4.837 4.320 -0.002 0.000 0.252 165 K C -1.180 175.372 176.600 -0.080 0.000 0.931 165 K CA -0.663 55.587 56.287 -0.063 0.000 0.794 165 K CB 2.492 34.981 32.500 -0.018 0.000 1.181 165 K HN 0.518 nan 8.250 nan 0.000 0.425 166 I N 4.766 125.287 120.570 -0.081 0.000 2.452 166 I HA 0.119 4.288 4.170 -0.002 0.000 0.287 166 I C 0.042 176.111 176.117 -0.080 0.000 1.079 166 I CA -0.115 61.095 61.300 -0.150 0.000 1.387 166 I CB 0.090 37.975 38.000 -0.190 0.000 1.404 166 I HN 0.291 nan 8.210 nan 0.000 0.522 167 L N 4.781 125.929 121.223 -0.126 0.000 2.260 167 L HA 0.552 4.891 4.340 -0.002 0.000 0.265 167 L C -0.562 176.253 176.870 -0.092 0.000 1.015 167 L CA -1.050 53.771 54.840 -0.033 0.000 0.826 167 L CB 0.904 42.959 42.059 -0.007 0.000 1.373 167 L HN 0.502 nan 8.230 nan 0.000 0.450 168 D N 1.172 121.579 120.400 0.012 0.000 3.437 168 D HA -0.151 4.488 4.640 -0.002 0.000 0.243 168 D C -1.229 174.977 176.300 -0.158 0.000 1.104 168 D CA 0.972 54.967 54.000 -0.009 0.000 1.009 168 D CB -0.814 39.974 40.800 -0.020 0.000 0.937 168 D HN 0.240 nan 8.370 nan 0.000 0.417 169 F N -1.330 118.543 119.950 -0.129 0.000 2.598 169 F HA 0.738 5.264 4.527 -0.002 0.000 0.327 169 F C 1.621 177.336 175.800 -0.141 0.000 1.057 169 F CA -1.660 56.203 58.000 -0.228 0.000 0.957 169 F CB 0.796 39.640 39.000 -0.260 0.000 1.278 169 F HN 0.215 nan 8.300 nan 0.000 0.484 170 G N 0.264 109.110 108.800 0.075 0.000 2.148 170 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.254 170 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.254 170 G C -0.224 174.646 174.900 -0.050 0.000 0.981 170 G CA -0.009 45.096 45.100 0.008 0.000 0.670 170 G HN 0.630 nan 8.290 nan 0.000 0.528 171 L N 0.523 121.700 121.223 -0.077 0.000 2.453 171 L HA 0.551 4.890 4.340 -0.002 0.000 0.261 171 L C 1.492 178.253 176.870 -0.182 0.000 1.179 171 L CA -0.209 54.553 54.840 -0.130 0.000 0.813 171 L CB 0.707 42.682 42.059 -0.140 0.000 1.110 171 L HN 0.372 nan 8.230 nan 0.000 0.466 172 A N 2.501 125.195 122.820 -0.211 0.000 2.548 172 A HA 0.127 4.446 4.320 -0.002 0.000 0.247 172 A C 0.110 177.520 177.584 -0.289 0.000 1.067 172 A CA -0.206 51.688 52.037 -0.239 0.000 0.757 172 A CB -0.211 18.648 19.000 -0.235 0.000 0.996 172 A HN 0.668 nan 8.150 nan 0.000 0.504 173 R N 2.512 122.875 120.500 -0.229 0.000 2.585 173 R HA 0.116 4.455 4.340 -0.002 0.000 0.275 173 R C 0.324 176.491 176.300 -0.221 0.000 1.018 173 R CA 0.333 56.305 56.100 -0.214 0.000 1.072 173 R CB 0.023 30.257 30.300 -0.110 0.000 0.953 173 R HN 0.742 nan 8.270 nan 0.000 0.419 174 H N 0.813 119.842 119.070 -0.068 0.000 2.897 174 H HA -0.005 4.549 4.556 -0.002 0.000 0.347 174 H C 0.615 175.913 175.328 -0.050 0.000 1.068 174 H CA 0.668 56.679 56.048 -0.062 0.000 1.426 174 H CB 0.469 30.192 29.762 -0.066 0.000 1.410 174 H HN 0.680 nan 8.280 nan 0.000 0.597 175 T N -0.503 114.097 114.554 0.077 0.000 2.828 175 T HA -0.013 4.336 4.350 -0.002 0.000 0.290 175 T C 1.114 175.838 174.700 0.040 0.000 1.019 175 T CA -0.846 61.275 62.100 0.035 0.000 1.031 175 T CB 0.889 69.767 68.868 0.017 0.000 1.001 175 T HN 0.387 nan 8.240 nan 0.000 0.531 176 D N 0.327 120.740 120.400 0.022 0.000 2.123 176 D HA -0.111 4.528 4.640 -0.002 0.000 0.196 176 D C 1.670 177.985 176.300 0.026 0.000 0.992 176 D CA 1.507 55.520 54.000 0.022 0.000 0.833 176 D CB -0.397 40.404 40.800 0.002 0.000 0.954 176 D HN 0.830 nan 8.370 nan 0.000 0.455 177 D N 0.517 120.926 120.400 0.015 0.000 2.144 177 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 177 D C 1.686 177.984 176.300 -0.003 0.000 0.984 177 D CA 0.973 54.978 54.000 0.009 0.000 0.834 177 D CB 0.068 40.871 40.800 0.005 0.000 0.955 177 D HN 0.207 nan 8.370 nan 0.000 0.465 178 E N -1.024 119.174 120.200 -0.003 0.000 2.268 178 E HA -0.085 4.264 4.350 -0.002 0.000 0.195 178 E C 1.423 177.959 176.600 -0.105 0.000 0.995 178 E CA 0.535 56.914 56.400 -0.035 0.000 0.836 178 E CB 0.067 29.782 29.700 0.024 0.000 0.763 178 E HN 0.380 nan 8.360 nan 0.000 0.491 179 M N 0.493 120.052 119.600 -0.068 0.000 2.428 179 M HA 0.082 4.560 4.480 -0.002 0.000 0.239 179 M C 0.197 176.464 176.300 -0.054 0.000 1.121 179 M CA 0.529 55.761 55.300 -0.112 0.000 1.019 179 M CB 0.247 32.821 32.600 -0.043 0.000 1.485 179 M HN -0.169 nan 8.290 nan 0.000 0.484 180 T N 1.055 115.610 114.554 0.002 0.000 2.845 180 T HA 0.570 4.919 4.350 -0.002 0.000 0.288 180 T C 0.790 175.499 174.700 0.015 0.000 0.980 180 T CA 0.520 62.655 62.100 0.058 0.000 1.071 180 T CB 1.543 70.445 68.868 0.057 0.000 0.941 180 T HN 0.647 nan 8.240 nan 0.000 0.487 181 G N 2.045 110.882 108.800 0.062 0.000 2.527 181 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.227 181 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.227 181 G C -0.746 174.244 174.900 0.150 0.000 1.291 181 G CA -0.478 44.685 45.100 0.105 0.000 0.904 181 G HN 0.780 nan 8.290 nan 0.000 0.577 182 Y N 1.774 122.117 120.300 0.072 0.000 2.632 182 Y HA 0.499 5.048 4.550 -0.002 0.000 0.336 182 Y C 0.713 176.629 175.900 0.027 0.000 1.237 182 Y CA -0.105 58.123 58.100 0.214 0.000 1.595 182 Y CB -0.038 38.560 38.460 0.231 0.000 1.508 182 Y HN 1.100 nan 8.280 nan 0.000 0.480 183 V N 1.539 121.106 119.914 -0.579 0.000 2.686 183 V HA 0.722 4.841 4.120 -0.002 0.000 0.306 183 V C 0.588 175.569 176.094 -1.855 0.000 1.065 183 V CA -0.386 61.333 62.300 -0.968 0.000 0.894 183 V CB 1.054 32.584 31.823 -0.489 0.000 1.004 183 V HN 0.540 nan 8.190 nan 0.000 0.424 184 A N 2.722 124.474 122.820 -1.780 0.000 2.125 184 A HA -0.060 4.258 4.320 -0.002 0.000 0.219 184 A C 2.041 179.294 177.584 -0.552 0.000 1.156 184 A CA 2.193 53.479 52.037 -1.252 0.000 0.671 184 A CB -0.871 17.868 19.000 -0.435 0.000 0.794 184 A HN 1.549 nan 8.150 nan 0.000 0.459 185 T N -3.096 111.126 114.554 -0.552 0.000 2.977 185 T HA -0.098 4.250 4.350 -0.002 0.000 0.271 185 T C 1.656 176.133 174.700 -0.372 0.000 1.105 185 T CA 1.446 63.291 62.100 -0.425 0.000 1.116 185 T CB -0.137 68.437 68.868 -0.490 0.000 0.878 185 T HN 0.551 nan 8.240 nan 0.000 0.509 186 R N -1.582 118.668 120.500 -0.417 0.000 2.453 186 R HA 0.177 4.516 4.340 -0.002 0.000 0.233 186 R C 1.190 177.433 176.300 -0.095 0.000 0.895 186 R CA -0.272 55.661 56.100 -0.278 0.000 1.028 186 R CB 0.242 30.320 30.300 -0.370 0.000 1.255 186 R HN 0.338 nan 8.270 nan 0.000 0.571 187 W N 0.182 121.365 121.300 -0.195 0.000 2.468 187 W HA -0.084 4.575 4.660 -0.002 0.000 0.262 187 W C 0.521 176.802 176.519 -0.397 0.000 1.241 187 W CA 0.637 57.771 57.345 -0.352 0.000 1.232 187 W CB -0.409 28.689 29.460 -0.603 0.000 1.124 187 W HN 0.161 nan 8.180 nan 0.000 0.597 188 Y N -0.654 119.802 120.300 0.260 0.000 2.467 188 Y HA 0.258 4.807 4.550 -0.002 0.000 0.250 188 Y C 1.205 177.282 175.900 0.294 0.000 1.155 188 Y CA -0.440 57.817 58.100 0.262 0.000 1.249 188 Y CB -0.235 38.308 38.460 0.138 0.000 1.146 188 Y HN -0.405 nan 8.280 nan 0.000 0.524 189 R N 1.384 122.036 120.500 0.254 0.000 2.390 189 R HA 0.514 4.853 4.340 -0.002 0.000 0.291 189 R C 0.264 176.527 176.300 -0.062 0.000 1.070 189 R CA -0.312 55.842 56.100 0.089 0.000 1.014 189 R CB 0.916 31.179 30.300 -0.062 0.000 1.007 189 R HN 0.165 nan 8.270 nan 0.000 0.466 190 A N 5.183 127.867 122.820 -0.226 0.000 2.498 190 A HA 0.134 4.453 4.320 -0.002 0.000 0.239 190 A C -1.249 175.873 177.584 -0.770 0.000 1.068 190 A CA -1.101 50.453 52.037 -0.805 0.000 0.766 190 A CB 0.033 18.803 19.000 -0.384 0.000 1.003 190 A HN 0.513 nan 8.150 nan 0.000 0.497 191 P HA -0.229 nan 4.420 nan 0.000 0.216 191 P C 1.119 177.706 177.300 -1.189 0.000 1.150 191 P CA 1.695 64.168 63.100 -1.044 0.000 0.837 191 P CB 0.039 31.049 31.700 -1.151 0.000 0.786 192 E N 0.162 119.837 120.200 -0.874 0.000 2.204 192 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 192 E C 2.129 178.544 176.600 -0.309 0.000 0.989 192 E CA 0.807 56.907 56.400 -0.500 0.000 0.824 192 E CB -1.053 28.659 29.700 0.020 0.000 0.756 192 E HN 0.321 nan 8.360 nan 0.000 0.477 193 I N -0.189 120.190 120.570 -0.318 0.000 2.731 193 I HA -0.040 4.128 4.170 -0.002 0.000 0.260 193 I C 2.696 178.664 176.117 -0.247 0.000 1.138 193 I CA 0.301 61.451 61.300 -0.249 0.000 1.461 193 I CB 0.025 37.826 38.000 -0.331 0.000 1.128 193 I HN 0.025 nan 8.210 nan 0.000 0.438 194 M N 0.482 119.896 119.600 -0.310 0.000 2.149 194 M HA -0.191 4.288 4.480 -0.002 0.000 0.261 194 M C 1.133 177.356 176.300 -0.129 0.000 1.064 194 M CA 1.978 57.152 55.300 -0.210 0.000 1.102 194 M CB 0.036 32.473 32.600 -0.271 0.000 1.369 194 M HN 0.253 nan 8.290 nan 0.000 0.408 195 L N 0.344 121.374 121.223 -0.322 0.000 2.769 195 L HA 0.181 4.520 4.340 -0.002 0.000 0.240 195 L C -0.079 176.744 176.870 -0.079 0.000 1.163 195 L CA -0.391 54.318 54.840 -0.218 0.000 0.962 195 L CB -0.132 41.728 42.059 -0.332 0.000 1.258 195 L HN 0.334 nan 8.230 nan 0.000 0.513 196 N N -0.661 117.992 118.700 -0.078 0.000 2.714 196 N HA -0.252 4.487 4.740 -0.002 0.000 0.252 196 N C 0.397 176.032 175.510 0.208 0.000 1.014 196 N CA 0.670 53.752 53.050 0.054 0.000 0.735 196 N CB -1.193 37.326 38.487 0.054 0.000 0.924 196 N HN 0.457 nan 8.380 nan 0.000 0.540 197 W N 0.041 121.354 121.300 0.021 0.000 2.402 197 W HA 0.104 4.762 4.660 -0.002 0.000 0.286 197 W C 1.737 178.281 176.519 0.041 0.000 1.221 197 W CA 0.848 58.207 57.345 0.023 0.000 1.257 197 W CB -0.186 29.277 29.460 0.006 0.000 1.120 197 W HN 0.445 nan 8.180 nan 0.000 0.551 198 M N -2.618 117.161 119.600 0.298 0.000 2.956 198 M HA 0.216 4.695 4.480 -0.002 0.000 0.272 198 M C -0.445 175.999 176.300 0.240 0.000 1.132 198 M CA -0.955 54.480 55.300 0.226 0.000 0.805 198 M CB 1.736 34.463 32.600 0.211 0.000 1.639 198 M HN -0.189 nan 8.290 nan 0.000 0.520 199 H N 2.700 121.821 119.070 0.085 0.000 3.187 199 H HA 0.139 4.694 4.556 -0.002 0.000 0.286 199 H C -1.620 173.718 175.328 0.016 0.000 0.944 199 H CA 0.923 56.983 56.048 0.020 0.000 1.429 199 H CB -0.067 29.668 29.762 -0.044 0.000 1.483 199 H HN 0.617 nan 8.280 nan 0.000 0.555 200 Y N 4.196 124.451 120.300 -0.074 0.000 2.334 200 Y HA 0.360 4.909 4.550 -0.002 0.000 0.325 200 Y C -0.292 175.595 175.900 -0.022 0.000 1.308 200 Y CA -0.864 57.236 58.100 -0.001 0.000 1.389 200 Y CB 0.661 39.090 38.460 -0.053 0.000 1.328 200 Y HN 0.716 nan 8.280 nan 0.000 0.532 201 N N -1.497 117.264 118.700 0.102 0.000 3.506 201 N HA 0.126 4.865 4.740 -0.002 0.000 0.331 201 N C 0.153 175.737 175.510 0.124 0.000 1.631 201 N CA -0.405 52.661 53.050 0.027 0.000 0.786 201 N CB 0.147 38.671 38.487 0.061 0.000 2.023 201 N HN 0.734 nan 8.380 nan 0.000 0.621 202 Q N -1.016 118.767 119.800 -0.029 0.000 2.364 202 Q HA -0.115 4.224 4.340 -0.002 0.000 0.209 202 Q C 0.688 176.621 176.000 -0.112 0.000 0.977 202 Q CA 1.948 57.622 55.803 -0.216 0.000 0.885 202 Q CB -0.799 27.500 28.738 -0.732 0.000 0.941 202 Q HN 0.796 nan 8.270 nan 0.000 0.464 203 T N -0.892 113.674 114.554 0.020 0.000 2.929 203 T HA -0.108 4.241 4.350 -0.002 0.000 0.271 203 T C 1.945 176.761 174.700 0.194 0.000 1.085 203 T CA 1.094 63.265 62.100 0.117 0.000 1.125 203 T CB -0.724 68.220 68.868 0.127 0.000 0.874 203 T HN 0.357 nan 8.240 nan 0.000 0.494 204 V N 0.392 120.419 119.914 0.188 0.000 2.469 204 V HA -0.162 3.957 4.120 -0.002 0.000 0.251 204 V C 2.107 178.350 176.094 0.248 0.000 1.064 204 V CA 2.044 64.459 62.300 0.192 0.000 1.066 204 V CB -0.853 31.035 31.823 0.108 0.000 0.667 204 V HN 0.257 nan 8.190 nan 0.000 0.461 205 D N 0.559 121.112 120.400 0.255 0.000 2.178 205 D HA -0.046 4.593 4.640 -0.002 0.000 0.202 205 D C 2.197 178.635 176.300 0.230 0.000 0.974 205 D CA 1.354 55.509 54.000 0.258 0.000 0.841 205 D CB -0.096 40.922 40.800 0.364 0.000 0.953 205 D HN 0.428 nan 8.370 nan 0.000 0.478 206 I N 0.365 121.089 120.570 0.258 0.000 2.315 206 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 206 I C 2.346 178.585 176.117 0.203 0.000 1.117 206 I CA 0.615 62.037 61.300 0.203 0.000 1.404 206 I CB -0.938 37.181 38.000 0.199 0.000 1.071 206 I HN 0.266 nan 8.210 nan 0.000 0.419 207 W N 2.253 123.624 121.300 0.117 0.000 2.335 207 W HA -0.238 4.420 4.660 -0.002 0.000 0.311 207 W C 2.543 179.149 176.519 0.145 0.000 1.213 207 W CA 1.957 59.380 57.345 0.131 0.000 1.274 207 W CB -0.341 29.185 29.460 0.110 0.000 1.148 207 W HN 0.104 nan 8.180 nan 0.000 0.498 208 S N 0.836 116.736 115.700 0.334 0.000 2.370 208 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 208 S C 1.854 176.513 174.600 0.098 0.000 1.033 208 S CA 1.753 60.105 58.200 0.253 0.000 1.011 208 S CB -0.846 62.481 63.200 0.211 0.000 0.852 208 S HN 0.140 nan 8.310 nan 0.000 0.457 209 V N 1.899 121.840 119.914 0.045 0.000 2.332 209 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 209 V C 2.664 178.732 176.094 -0.044 0.000 1.055 209 V CA 1.939 64.233 62.300 -0.010 0.000 1.038 209 V CB -1.631 30.189 31.823 -0.006 0.000 0.651 209 V HN 0.592 nan 8.190 nan 0.000 0.450 210 G N -1.129 107.612 108.800 -0.097 0.000 2.440 210 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 210 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 210 G C 1.712 176.486 174.900 -0.210 0.000 1.154 210 G CA 1.348 46.334 45.100 -0.191 0.000 0.767 210 G HN 0.546 nan 8.290 nan 0.000 0.552 211 C N 0.104 119.302 119.300 -0.171 0.000 2.440 211 C HA 0.105 4.564 4.460 -0.002 0.000 0.278 211 C C 2.815 177.831 174.990 0.042 0.000 1.295 211 C CA 0.349 59.316 59.018 -0.086 0.000 1.738 211 C CB -0.899 26.918 27.740 0.128 0.000 1.987 211 C HN 0.467 nan 8.230 nan 0.000 0.492 212 I N 0.346 120.968 120.570 0.086 0.000 2.286 212 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 212 I C 2.618 178.728 176.117 -0.011 0.000 1.104 212 I CA 1.444 62.778 61.300 0.056 0.000 1.397 212 I CB -0.394 37.584 38.000 -0.038 0.000 1.072 212 I HN 0.344 nan 8.210 nan 0.000 0.417 213 M N 0.788 120.359 119.600 -0.050 0.000 2.117 213 M HA -0.224 4.255 4.480 -0.002 0.000 0.262 213 M C 2.373 178.590 176.300 -0.138 0.000 1.065 213 M CA 2.252 57.510 55.300 -0.071 0.000 1.114 213 M CB -0.135 32.416 32.600 -0.082 0.000 1.361 213 M HN 0.233 nan 8.290 nan 0.000 0.408 214 A N -0.007 122.683 122.820 -0.216 0.000 1.902 214 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 214 A C 1.964 179.495 177.584 -0.088 0.000 1.181 214 A CA 2.067 53.947 52.037 -0.261 0.000 0.623 214 A CB -0.970 17.863 19.000 -0.279 0.000 0.818 214 A HN 0.739 nan 8.150 nan 0.000 0.443 215 E N -0.138 120.032 120.200 -0.051 0.000 2.153 215 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 215 E C 1.853 178.459 176.600 0.009 0.000 0.988 215 E CA 0.972 57.370 56.400 -0.003 0.000 0.811 215 E CB -0.197 29.542 29.700 0.064 0.000 0.746 215 E HN 0.649 nan 8.360 nan 0.000 0.466 216 L N 0.280 121.506 121.223 0.004 0.000 2.141 216 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 216 L C 2.389 179.276 176.870 0.029 0.000 1.094 216 L CA 0.727 55.581 54.840 0.023 0.000 0.763 216 L CB -0.292 41.787 42.059 0.034 0.000 0.908 216 L HN 0.266 nan 8.230 nan 0.000 0.437 217 L N -0.716 120.508 121.223 0.001 0.000 2.131 217 L HA -0.098 4.241 4.340 -0.002 0.000 0.206 217 L C 2.568 179.462 176.870 0.040 0.000 1.087 217 L CA 1.612 56.459 54.840 0.012 0.000 0.767 217 L CB -0.522 41.505 42.059 -0.052 0.000 0.917 217 L HN 0.382 nan 8.230 nan 0.000 0.441 218 T N -4.913 109.666 114.554 0.043 0.000 3.014 218 T HA 0.256 4.605 4.350 -0.002 0.000 0.250 218 T C 1.510 176.221 174.700 0.018 0.000 1.060 218 T CA 0.508 62.635 62.100 0.045 0.000 1.040 218 T CB 0.762 69.662 68.868 0.052 0.000 0.971 218 T HN 0.374 nan 8.240 nan 0.000 0.497 219 G N 1.853 110.663 108.800 0.017 0.000 2.179 219 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.260 219 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.260 219 G C 0.037 174.938 174.900 0.001 0.000 0.977 219 G CA -0.100 45.008 45.100 0.014 0.000 0.641 219 G HN 0.671 nan 8.290 nan 0.000 0.533 220 R N 0.196 120.684 120.500 -0.020 0.000 2.750 220 R HA 0.564 4.903 4.340 -0.002 0.000 0.281 220 R C -0.086 176.155 176.300 -0.098 0.000 0.972 220 R CA -0.461 55.604 56.100 -0.059 0.000 0.912 220 R CB 0.738 30.988 30.300 -0.084 0.000 1.187 220 R HN 0.137 nan 8.270 nan 0.000 0.464 221 T N 2.641 117.101 114.554 -0.157 0.000 2.928 221 T HA -0.015 4.334 4.350 -0.002 0.000 0.305 221 T C 1.571 176.066 174.700 -0.342 0.000 1.035 221 T CA -0.160 61.786 62.100 -0.257 0.000 1.145 221 T CB 0.541 69.100 68.868 -0.516 0.000 0.963 221 T HN 0.347 nan 8.240 nan 0.000 0.545 222 L N 2.562 123.543 121.223 -0.404 0.000 2.044 222 L HA 0.228 4.567 4.340 -0.002 0.000 0.205 222 L C 0.362 176.790 176.870 -0.737 0.000 1.075 222 L CA 1.726 56.186 54.840 -0.633 0.000 0.747 222 L CB -0.209 41.323 42.059 -0.879 0.000 0.903 222 L HN 0.630 nan 8.230 nan 0.000 0.435 223 F N 1.259 121.048 119.950 -0.268 0.000 2.449 223 F HA 0.404 4.930 4.527 -0.002 0.000 0.329 223 F C -2.062 173.433 175.800 -0.509 0.000 1.245 223 F CA -2.666 55.187 58.000 -0.246 0.000 1.193 223 F CB 0.050 39.013 39.000 -0.062 0.000 1.425 223 F HN 0.037 nan 8.300 nan 0.000 0.544 224 P HA 0.144 nan 4.420 nan 0.000 0.225 224 P C 0.642 177.745 177.300 -0.329 0.000 1.813 224 P CA 0.197 62.542 63.100 -1.257 0.000 1.013 224 P CB 0.339 31.431 31.700 -1.014 0.000 1.961 225 G N 1.514 110.296 108.800 -0.030 0.000 2.491 225 G HA2 0.156 4.115 3.960 -0.002 0.000 0.238 225 G HA3 0.156 4.115 3.960 -0.002 0.000 0.238 225 G C 1.143 176.303 174.900 0.433 0.000 1.277 225 G CA -0.127 45.101 45.100 0.214 0.000 0.851 225 G HN 0.354 nan 8.290 nan 0.000 0.573 226 T N -2.006 112.749 114.554 0.334 0.000 3.100 226 T HA 0.235 4.584 4.350 -0.002 0.000 0.253 226 T C 0.311 175.156 174.700 0.242 0.000 1.118 226 T CA 0.721 63.033 62.100 0.354 0.000 1.058 226 T CB -0.253 68.720 68.868 0.175 0.000 0.953 226 T HN 0.781 nan 8.240 nan 0.000 0.515 227 D N -1.626 118.887 120.400 0.189 0.000 2.769 227 D HA 0.200 4.839 4.640 -0.002 0.000 0.309 227 D C -0.007 176.375 176.300 0.138 0.000 1.315 227 D CA -0.842 53.252 54.000 0.158 0.000 0.780 227 D CB 0.078 40.967 40.800 0.149 0.000 1.312 227 D HN -0.077 nan 8.370 nan 0.000 0.437 228 H N -0.447 118.634 119.070 0.018 0.000 2.352 228 H HA -0.011 4.544 4.556 -0.002 0.000 0.299 228 H C 1.592 176.921 175.328 0.001 0.000 1.097 228 H CA 1.696 57.736 56.048 -0.012 0.000 1.311 228 H CB -0.090 29.641 29.762 -0.052 0.000 1.377 228 H HN 0.322 nan 8.280 nan 0.000 0.504 229 I N 0.386 121.041 120.570 0.142 0.000 2.202 229 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 229 I C 2.134 178.320 176.117 0.115 0.000 1.091 229 I CA 1.361 62.724 61.300 0.106 0.000 1.368 229 I CB -1.039 36.990 38.000 0.047 0.000 1.058 229 I HN 0.273 nan 8.210 nan 0.000 0.410 230 D N 0.439 120.902 120.400 0.104 0.000 2.123 230 D HA -0.270 4.369 4.640 -0.002 0.000 0.196 230 D C 2.253 178.605 176.300 0.086 0.000 0.992 230 D CA 1.430 55.488 54.000 0.096 0.000 0.833 230 D CB 0.016 40.876 40.800 0.100 0.000 0.954 230 D HN 0.334 nan 8.370 nan 0.000 0.455 231 Q N -0.782 119.068 119.800 0.084 0.000 2.084 231 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 231 Q C 2.193 178.180 176.000 -0.021 0.000 0.978 231 Q CA 1.050 56.881 55.803 0.047 0.000 0.844 231 Q CB -0.215 28.547 28.738 0.040 0.000 0.898 231 Q HN 0.379 nan 8.270 nan 0.000 0.426 232 L N 1.040 122.267 121.223 0.005 0.000 2.079 232 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 232 L C 1.836 178.720 176.870 0.024 0.000 1.081 232 L CA 1.869 56.708 54.840 -0.003 0.000 0.752 232 L CB -0.237 41.891 42.059 0.114 0.000 0.896 232 L HN 0.069 nan 8.230 nan 0.000 0.433 233 K N -0.718 119.721 120.400 0.066 0.000 2.057 233 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 233 K C 2.066 178.695 176.600 0.049 0.000 1.049 233 K CA 1.663 57.990 56.287 0.067 0.000 0.931 233 K CB -0.339 32.209 32.500 0.080 0.000 0.714 233 K HN 0.345 nan 8.250 nan 0.000 0.440 234 L N 0.802 122.055 121.223 0.051 0.000 2.042 234 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 234 L C 2.374 179.290 176.870 0.076 0.000 1.076 234 L CA 1.273 56.176 54.840 0.104 0.000 0.749 234 L CB -0.516 41.649 42.059 0.177 0.000 0.893 234 L HN 0.189 nan 8.230 nan 0.000 0.432 235 I N -0.308 120.140 120.570 -0.203 0.000 2.202 235 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 235 I C 2.354 178.462 176.117 -0.016 0.000 1.091 235 I CA 1.341 62.378 61.300 -0.438 0.000 1.368 235 I CB -0.181 37.485 38.000 -0.556 0.000 1.058 235 I HN 0.196 nan 8.210 nan 0.000 0.410 236 L N 0.029 121.268 121.223 0.027 0.000 2.291 236 L HA -0.130 4.209 4.340 -0.002 0.000 0.214 236 L C 2.659 179.589 176.870 0.100 0.000 1.120 236 L CA 0.782 55.675 54.840 0.089 0.000 0.799 236 L CB -0.585 41.520 42.059 0.077 0.000 0.925 236 L HN 0.220 nan 8.230 nan 0.000 0.446 237 R N 0.524 121.078 120.500 0.089 0.000 2.081 237 R HA -0.209 4.130 4.340 -0.002 0.000 0.235 237 R C 2.298 178.663 176.300 0.109 0.000 1.131 237 R CA 1.555 57.705 56.100 0.083 0.000 0.960 237 R CB -0.146 30.194 30.300 0.066 0.000 0.856 237 R HN 0.210 nan 8.270 nan 0.000 0.436 238 L N 0.249 121.568 121.223 0.160 0.000 2.068 238 L HA -0.062 4.277 4.340 -0.002 0.000 0.204 238 L C 1.964 179.009 176.870 0.291 0.000 1.076 238 L CA 1.572 56.517 54.840 0.176 0.000 0.753 238 L CB -0.025 42.171 42.059 0.229 0.000 0.910 238 L HN 0.175 nan 8.230 nan 0.000 0.439 239 V N -2.475 117.628 119.914 0.316 0.000 3.621 239 V HA 0.598 4.717 4.120 -0.002 0.000 0.285 239 V C 0.844 177.080 176.094 0.237 0.000 1.346 239 V CA 0.138 62.653 62.300 0.359 0.000 1.104 239 V CB -1.035 31.049 31.823 0.435 0.000 0.913 239 V HN 0.646 nan 8.190 nan 0.000 0.432 240 G N 1.067 109.973 108.800 0.178 0.000 2.692 240 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.686 240 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.686 240 G C -0.267 174.693 174.900 0.100 0.000 1.243 240 G CA -0.321 44.851 45.100 0.120 0.000 0.782 240 G HN 1.296 nan 8.290 nan 0.000 0.625 241 T N 0.767 115.358 114.554 0.061 0.000 2.860 241 T HA 0.611 4.960 4.350 -0.002 0.000 0.299 241 T C -1.602 173.112 174.700 0.024 0.000 1.045 241 T CA -0.454 61.667 62.100 0.035 0.000 1.071 241 T CB 1.237 70.104 68.868 -0.001 0.000 0.985 241 T HN 0.672 nan 8.240 nan 0.000 0.537 242 P HA 0.311 nan 4.420 nan 0.000 0.269 242 P C 0.464 177.740 177.300 -0.039 0.000 1.215 242 P CA -0.243 62.839 63.100 -0.031 0.000 0.780 242 P CB 0.211 31.840 31.700 -0.119 0.000 0.898 243 G N 0.076 108.861 108.800 -0.026 0.000 2.547 243 G HA2 0.393 4.352 3.960 -0.002 0.000 0.291 243 G HA3 0.393 4.352 3.960 -0.002 0.000 0.291 243 G C 1.115 175.987 174.900 -0.046 0.000 1.211 243 G CA -0.113 44.971 45.100 -0.027 0.000 0.950 243 G HN 0.470 nan 8.290 nan 0.000 0.504 244 A N -0.796 122.000 122.820 -0.039 0.000 1.948 244 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 244 A C 2.033 179.590 177.584 -0.044 0.000 1.177 244 A CA 2.235 54.245 52.037 -0.045 0.000 0.636 244 A CB -0.543 18.438 19.000 -0.032 0.000 0.815 244 A HN 0.778 nan 8.150 nan 0.000 0.449 245 E N -0.815 119.366 120.200 -0.031 0.000 2.047 245 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 245 E C 1.916 178.497 176.600 -0.032 0.000 0.987 245 E CA 1.349 57.735 56.400 -0.023 0.000 0.799 245 E CB -0.171 29.524 29.700 -0.008 0.000 0.752 245 E HN 0.478 nan 8.360 nan 0.000 0.449 246 L N 0.909 122.109 121.223 -0.039 0.000 2.109 246 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 246 L C 2.099 178.895 176.870 -0.124 0.000 1.086 246 L CA 1.279 56.085 54.840 -0.057 0.000 0.760 246 L CB -0.339 41.696 42.059 -0.040 0.000 0.910 246 L HN 0.198 nan 8.230 nan 0.000 0.437 247 L N -0.514 120.624 121.223 -0.142 0.000 2.043 247 L HA -0.285 4.054 4.340 -0.002 0.000 0.212 247 L C 2.624 179.412 176.870 -0.136 0.000 1.075 247 L CA 1.587 56.319 54.840 -0.180 0.000 0.752 247 L CB -0.751 41.221 42.059 -0.145 0.000 0.891 247 L HN 0.262 nan 8.230 nan 0.000 0.432 248 K N 0.403 120.751 120.400 -0.087 0.000 2.113 248 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 248 K C 2.022 178.589 176.600 -0.055 0.000 1.047 248 K CA 1.554 57.805 56.287 -0.061 0.000 0.928 248 K CB -0.125 32.351 32.500 -0.041 0.000 0.716 248 K HN 0.362 nan 8.250 nan 0.000 0.446 249 K N 0.434 120.802 120.400 -0.054 0.000 2.366 249 K HA 0.039 4.358 4.320 -0.002 0.000 0.198 249 K C 0.614 177.198 176.600 -0.027 0.000 1.044 249 K CA 0.332 56.603 56.287 -0.026 0.000 0.973 249 K CB 0.086 32.585 32.500 -0.002 0.000 0.767 249 K HN 0.109 nan 8.250 nan 0.000 0.475 250 I N 2.508 123.019 120.570 -0.097 0.000 2.389 250 I HA -0.075 4.094 4.170 -0.002 0.000 0.295 250 I C 1.050 177.133 176.117 -0.056 0.000 1.117 250 I CA -0.136 61.090 61.300 -0.124 0.000 1.317 250 I CB 0.998 38.766 38.000 -0.386 0.000 1.431 250 I HN 0.135 nan 8.210 nan 0.000 0.521 251 S N 2.390 118.098 115.700 0.014 0.000 2.461 251 S HA -0.084 4.384 4.470 -0.002 0.000 0.228 251 S C 1.136 175.749 174.600 0.022 0.000 1.005 251 S CA -0.115 58.096 58.200 0.019 0.000 0.942 251 S CB -0.064 63.160 63.200 0.040 0.000 0.776 251 S HN 0.631 nan 8.310 nan 0.000 0.514 252 S N 1.690 117.415 115.700 0.041 0.000 2.443 252 S HA 0.113 4.582 4.470 -0.002 0.000 0.284 252 S C 0.955 175.563 174.600 0.014 0.000 1.206 252 S CA -0.498 57.730 58.200 0.047 0.000 1.074 252 S CB 0.281 63.541 63.200 0.099 0.000 0.963 252 S HN 0.446 nan 8.310 nan 0.000 0.501 253 E N 3.357 123.563 120.200 0.011 0.000 2.118 253 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 253 E C 1.986 178.594 176.600 0.012 0.000 0.992 253 E CA 1.492 57.893 56.400 0.001 0.000 0.804 253 E CB -0.089 29.613 29.700 0.004 0.000 0.741 253 E HN 0.660 nan 8.360 nan 0.000 0.458 254 S N 0.346 116.065 115.700 0.032 0.000 2.355 254 S HA -0.106 4.363 4.470 -0.002 0.000 0.222 254 S C 2.112 176.763 174.600 0.086 0.000 1.031 254 S CA 0.898 59.128 58.200 0.050 0.000 0.993 254 S CB -0.155 63.072 63.200 0.044 0.000 0.859 254 S HN 0.398 nan 8.310 nan 0.000 0.453 255 A N 1.594 124.473 122.820 0.097 0.000 1.933 255 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 255 A C 2.075 179.673 177.584 0.024 0.000 1.175 255 A CA 1.361 53.489 52.037 0.151 0.000 0.628 255 A CB -0.479 18.663 19.000 0.237 0.000 0.814 255 A HN 0.396 nan 8.150 nan 0.000 0.444 256 R N -0.465 119.995 120.500 -0.066 0.000 2.062 256 R HA -0.164 4.174 4.340 -0.002 0.000 0.231 256 R C 2.141 178.392 176.300 -0.081 0.000 1.136 256 R CA 1.766 57.781 56.100 -0.141 0.000 0.948 256 R CB -0.441 29.785 30.300 -0.124 0.000 0.845 256 R HN 0.675 nan 8.270 nan 0.000 0.430 257 N N -0.769 117.918 118.700 -0.021 0.000 2.149 257 N HA -0.252 4.487 4.740 -0.002 0.000 0.188 257 N C 1.687 177.219 175.510 0.036 0.000 1.019 257 N CA 1.477 54.529 53.050 0.003 0.000 0.857 257 N CB -0.168 38.334 38.487 0.026 0.000 0.997 257 N HN 0.264 nan 8.380 nan 0.000 0.426 258 Y N 0.737 121.028 120.300 -0.015 0.000 2.220 258 Y HA 0.008 4.556 4.550 -0.002 0.000 0.291 258 Y C 1.964 177.865 175.900 0.002 0.000 1.129 258 Y CA 1.080 59.184 58.100 0.007 0.000 1.161 258 Y CB -0.362 38.120 38.460 0.037 0.000 0.997 258 Y HN 0.133 nan 8.280 nan 0.000 0.522 259 I N 0.077 120.516 120.570 -0.218 0.000 2.439 259 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 259 I C 1.829 177.776 176.117 -0.283 0.000 1.139 259 I CA 1.283 62.393 61.300 -0.316 0.000 1.438 259 I CB -0.198 37.698 38.000 -0.173 0.000 1.085 259 I HN 0.354 nan 8.210 nan 0.000 0.427 260 Q N -0.117 119.562 119.800 -0.202 0.000 2.437 260 Q HA -0.129 4.210 4.340 -0.002 0.000 0.210 260 Q C 2.048 177.961 176.000 -0.144 0.000 0.972 260 Q CA 1.395 57.108 55.803 -0.148 0.000 0.903 260 Q CB -0.011 28.665 28.738 -0.104 0.000 0.967 260 Q HN 0.593 nan 8.270 nan 0.000 0.486 261 S N -0.473 115.106 115.700 -0.201 0.000 2.527 261 S HA 0.063 4.532 4.470 -0.002 0.000 0.222 261 S C 0.820 175.324 174.600 -0.160 0.000 0.985 261 S CA -0.142 57.967 58.200 -0.151 0.000 0.921 261 S CB -0.032 63.100 63.200 -0.114 0.000 0.772 261 S HN 0.161 nan 8.310 nan 0.000 0.529 262 L N 2.529 123.619 121.223 -0.223 0.000 2.371 262 L HA 0.293 4.632 4.340 -0.002 0.000 0.272 262 L C 0.251 177.068 176.870 -0.089 0.000 1.124 262 L CA -0.557 54.185 54.840 -0.163 0.000 0.816 262 L CB 0.630 42.571 42.059 -0.197 0.000 1.129 262 L HN 0.054 nan 8.230 nan 0.000 0.448 263 T N 2.690 117.213 114.554 -0.052 0.000 2.902 263 T HA 0.014 4.363 4.350 -0.002 0.000 0.301 263 T C 0.206 174.891 174.700 -0.026 0.000 1.012 263 T CA -0.206 61.875 62.100 -0.031 0.000 1.151 263 T CB 0.175 69.034 68.868 -0.015 0.000 0.946 263 T HN 0.468 nan 8.240 nan 0.000 0.542 264 Q N 2.703 122.489 119.800 -0.022 0.000 2.330 264 Q HA 0.326 4.664 4.340 -0.002 0.000 0.279 264 Q C -0.269 175.732 176.000 0.002 0.000 1.024 264 Q CA 0.449 56.244 55.803 -0.013 0.000 0.900 264 Q CB 0.503 29.233 28.738 -0.014 0.000 1.221 264 Q HN 0.567 nan 8.270 nan 0.000 0.396 265 M N 3.512 123.120 119.600 0.013 0.000 2.386 265 M HA 0.436 4.915 4.480 -0.002 0.000 0.293 265 M C -2.406 173.918 176.300 0.040 0.000 1.120 265 M CA -2.076 53.240 55.300 0.027 0.000 0.909 265 M CB 2.518 35.139 32.600 0.035 0.000 1.661 265 M HN 0.422 nan 8.290 nan 0.000 0.452 266 P HA 0.199 nan 4.420 nan 0.000 0.278 266 P C -1.325 176.025 177.300 0.084 0.000 1.258 266 P CA -0.568 62.565 63.100 0.055 0.000 0.811 266 P CB 0.768 32.495 31.700 0.045 0.000 1.063 267 K N 1.907 122.367 120.400 0.101 0.000 2.484 267 K HA 0.084 4.403 4.320 -0.002 0.000 0.280 267 K C 0.355 177.053 176.600 0.162 0.000 1.013 267 K CA 0.076 56.456 56.287 0.155 0.000 1.029 267 K CB -0.022 32.556 32.500 0.130 0.000 0.902 267 K HN 0.390 nan 8.250 nan 0.000 0.481 268 M N 2.632 122.362 119.600 0.216 0.000 2.163 268 M HA 0.014 4.493 4.480 -0.002 0.000 0.305 268 M C 0.699 177.161 176.300 0.270 0.000 1.166 268 M CA -0.286 55.123 55.300 0.182 0.000 1.132 268 M CB 0.299 32.961 32.600 0.103 0.000 1.413 268 M HN 0.563 nan 8.290 nan 0.000 0.478 269 N N 0.922 119.730 118.700 0.181 0.000 2.401 269 N HA 0.043 4.781 4.740 -0.002 0.000 0.255 269 N C -0.110 175.574 175.510 0.291 0.000 1.110 269 N CA 0.158 53.326 53.050 0.197 0.000 0.949 269 N CB 0.362 38.909 38.487 0.100 0.000 1.110 269 N HN 0.449 nan 8.380 nan 0.000 0.490 270 F N 2.483 122.471 119.950 0.063 0.000 2.365 270 F HA 0.020 4.546 4.527 -0.002 0.000 0.300 270 F C 2.259 178.147 175.800 0.147 0.000 1.090 270 F CA 0.563 58.645 58.000 0.138 0.000 1.408 270 F CB -0.825 38.332 39.000 0.262 0.000 1.060 270 F HN 0.667 nan 8.300 nan 0.000 0.534 271 A N -0.034 122.949 122.820 0.273 0.000 2.019 271 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 271 A C 2.009 179.643 177.584 0.082 0.000 1.164 271 A CA 1.716 53.849 52.037 0.161 0.000 0.644 271 A CB -0.542 18.522 19.000 0.106 0.000 0.805 271 A HN 0.303 nan 8.150 nan 0.000 0.449 272 N N -0.547 118.179 118.700 0.044 0.000 2.392 272 N HA 0.025 4.764 4.740 -0.002 0.000 0.177 272 N C 1.425 176.858 175.510 -0.128 0.000 1.066 272 N CA 0.961 53.997 53.050 -0.025 0.000 0.895 272 N CB 0.210 38.688 38.487 -0.015 0.000 0.988 272 N HN 0.290 nan 8.380 nan 0.000 0.457 273 V N -0.146 119.618 119.914 -0.249 0.000 2.446 273 V HA 0.020 4.139 4.120 -0.002 0.000 0.244 273 V C 0.305 175.955 176.094 -0.740 0.000 1.039 273 V CA 1.043 62.977 62.300 -0.611 0.000 1.045 273 V CB -0.305 30.909 31.823 -1.015 0.000 0.681 273 V HN 0.045 nan 8.190 nan 0.000 0.459 274 F N 0.633 120.529 119.950 -0.090 0.000 2.578 274 F HA 0.491 5.016 4.527 -0.002 0.000 0.314 274 F C 0.330 176.105 175.800 -0.041 0.000 1.225 274 F CA -1.030 56.923 58.000 -0.078 0.000 1.215 274 F CB -0.798 38.153 39.000 -0.081 0.000 1.448 274 F HN -0.051 nan 8.300 nan 0.000 0.548 275 I N 1.372 121.963 120.570 0.035 0.000 2.826 275 I HA 0.120 4.289 4.170 -0.002 0.000 0.295 275 I C 1.508 177.654 176.117 0.049 0.000 1.213 275 I CA 1.072 62.389 61.300 0.028 0.000 1.436 275 I CB -0.162 37.832 38.000 -0.011 0.000 1.348 275 I HN 0.747 nan 8.210 nan 0.000 0.570 276 G N 3.869 112.696 108.800 0.046 0.000 2.234 276 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 276 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 276 G C 0.513 175.443 174.900 0.050 0.000 0.987 276 G CA 0.023 45.148 45.100 0.042 0.000 0.625 276 G HN 1.073 nan 8.290 nan 0.000 0.532 277 A N 0.166 123.026 122.820 0.068 0.000 2.466 277 A HA 0.497 4.816 4.320 -0.002 0.000 0.238 277 A C 0.782 178.385 177.584 0.031 0.000 1.074 277 A CA 0.537 52.603 52.037 0.048 0.000 0.774 277 A CB 0.163 19.190 19.000 0.045 0.000 1.015 277 A HN 0.879 nan 8.150 nan 0.000 0.498 278 N N 1.740 120.455 118.700 0.025 0.000 2.365 278 N HA 0.016 4.755 4.740 -0.002 0.000 0.265 278 N C -1.778 173.727 175.510 -0.008 0.000 1.288 278 N CA -1.318 51.756 53.050 0.040 0.000 0.869 278 N CB 0.730 39.292 38.487 0.125 0.000 1.071 278 N HN 0.196 nan 8.380 nan 0.000 0.480 279 P HA -0.121 nan 4.420 nan 0.000 0.218 279 P C 1.436 178.729 177.300 -0.012 0.000 1.146 279 P CA 1.052 64.158 63.100 0.010 0.000 0.813 279 P CB 0.260 31.975 31.700 0.025 0.000 0.778 280 L N -1.402 119.825 121.223 0.008 0.000 2.093 280 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 280 L C 2.445 179.167 176.870 -0.247 0.000 1.085 280 L CA 1.385 56.248 54.840 0.038 0.000 0.755 280 L CB -1.082 41.091 42.059 0.191 0.000 0.904 280 L HN -0.026 nan 8.230 nan 0.000 0.435 281 A N -0.180 122.305 122.820 -0.559 0.000 1.898 281 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 281 A C 2.341 179.625 177.584 -0.499 0.000 1.181 281 A CA 1.616 53.074 52.037 -0.965 0.000 0.620 281 A CB -0.774 17.751 19.000 -0.793 0.000 0.819 281 A HN 0.168 nan 8.150 nan 0.000 0.442 282 V N 0.523 120.282 119.914 -0.258 0.000 2.287 282 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 282 V C 2.340 178.378 176.094 -0.093 0.000 1.053 282 V CA 2.607 64.850 62.300 -0.095 0.000 1.027 282 V CB -0.886 30.968 31.823 0.051 0.000 0.646 282 V HN 0.739 nan 8.190 nan 0.000 0.447 283 D N -0.424 119.921 120.400 -0.091 0.000 2.104 283 D HA -0.202 4.436 4.640 -0.002 0.000 0.194 283 D C 1.958 178.177 176.300 -0.135 0.000 0.994 283 D CA 1.362 55.333 54.000 -0.048 0.000 0.830 283 D CB -0.131 40.725 40.800 0.093 0.000 0.959 283 D HN 0.279 nan 8.370 nan 0.000 0.452 284 L N 0.162 121.179 121.223 -0.343 0.000 2.046 284 L HA -0.026 4.312 4.340 -0.002 0.000 0.208 284 L C 2.059 178.766 176.870 -0.272 0.000 1.077 284 L CA 1.425 55.962 54.840 -0.505 0.000 0.747 284 L CB -0.557 41.056 42.059 -0.743 0.000 0.896 284 L HN 0.201 nan 8.230 nan 0.000 0.432 285 L N -0.666 120.405 121.223 -0.254 0.000 2.079 285 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 285 L C 2.479 179.347 176.870 -0.004 0.000 1.081 285 L CA 1.473 56.237 54.840 -0.127 0.000 0.752 285 L CB -0.577 41.374 42.059 -0.179 0.000 0.896 285 L HN 0.367 nan 8.230 nan 0.000 0.433 286 E N -0.062 120.037 120.200 -0.168 0.000 2.204 286 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 286 E C 2.031 178.523 176.600 -0.180 0.000 0.989 286 E CA 0.911 57.056 56.400 -0.426 0.000 0.824 286 E CB 0.085 29.469 29.700 -0.527 0.000 0.756 286 E HN 0.456 nan 8.360 nan 0.000 0.477 287 K N -0.261 120.079 120.400 -0.099 0.000 2.305 287 K HA 0.075 4.394 4.320 -0.002 0.000 0.199 287 K C 1.948 178.560 176.600 0.020 0.000 1.047 287 K CA 0.537 56.810 56.287 -0.023 0.000 0.976 287 K CB 0.182 32.682 32.500 -0.001 0.000 0.765 287 K HN 0.105 nan 8.250 nan 0.000 0.474 288 M N 0.300 119.899 119.600 -0.003 0.000 2.248 288 M HA 0.004 4.483 4.480 -0.002 0.000 0.265 288 M C 0.784 177.114 176.300 0.049 0.000 1.079 288 M CA 1.073 56.387 55.300 0.024 0.000 1.150 288 M CB 0.214 32.793 32.600 -0.036 0.000 1.366 288 M HN -0.016 nan 8.290 nan 0.000 0.433 289 L N 1.674 122.902 121.223 0.009 0.000 2.719 289 L HA 0.240 4.579 4.340 -0.002 0.000 0.236 289 L C -0.856 176.183 176.870 0.281 0.000 1.285 289 L CA -0.649 54.154 54.840 -0.061 0.000 1.222 289 L CB -0.236 41.767 42.059 -0.094 0.000 1.493 289 L HN -0.059 nan 8.230 nan 0.000 0.415 290 V N 0.979 121.116 119.914 0.372 0.000 2.427 290 V HA 0.098 4.217 4.120 -0.002 0.000 0.286 290 V C 1.002 177.370 176.094 0.456 0.000 1.034 290 V CA -0.509 61.995 62.300 0.340 0.000 0.893 290 V CB 2.376 34.322 31.823 0.205 0.000 0.982 290 V HN 0.391 nan 8.190 nan 0.000 0.452 291 L N 2.661 124.103 121.223 0.365 0.000 2.046 291 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 291 L C 1.263 178.264 176.870 0.219 0.000 1.077 291 L CA 1.663 56.671 54.840 0.280 0.000 0.747 291 L CB -0.246 41.957 42.059 0.240 0.000 0.896 291 L HN 0.769 nan 8.230 nan 0.000 0.432 292 D N -1.246 119.267 120.400 0.188 0.000 2.344 292 D HA 0.004 4.643 4.640 -0.002 0.000 0.253 292 D C 1.411 177.806 176.300 0.157 0.000 1.255 292 D CA 0.695 54.785 54.000 0.149 0.000 0.894 292 D CB 1.231 42.094 40.800 0.105 0.000 1.067 292 D HN 0.334 nan 8.370 nan 0.000 0.492 293 S N 2.953 118.747 115.700 0.157 0.000 2.419 293 S HA -0.201 4.268 4.470 -0.002 0.000 0.233 293 S C 1.228 175.905 174.600 0.128 0.000 1.016 293 S CA 0.776 59.071 58.200 0.157 0.000 0.974 293 S CB 0.020 63.308 63.200 0.147 0.000 0.786 293 S HN 0.414 nan 8.310 nan 0.000 0.492 294 D N 1.855 122.318 120.400 0.104 0.000 2.221 294 D HA -0.032 4.607 4.640 -0.002 0.000 0.204 294 D C 1.627 177.976 176.300 0.080 0.000 0.982 294 D CA 1.126 55.174 54.000 0.080 0.000 0.857 294 D CB -0.132 40.704 40.800 0.061 0.000 0.934 294 D HN 0.600 nan 8.370 nan 0.000 0.475 295 K N -0.296 120.161 120.400 0.094 0.000 2.358 295 K HA 0.169 4.488 4.320 -0.002 0.000 0.200 295 K C 0.488 177.150 176.600 0.102 0.000 1.030 295 K CA -0.260 56.080 56.287 0.088 0.000 1.097 295 K CB 0.944 33.493 32.500 0.082 0.000 0.862 295 K HN -0.036 nan 8.250 nan 0.000 0.534 296 R N 1.257 121.833 120.500 0.127 0.000 2.643 296 R HA 0.158 4.497 4.340 -0.002 0.000 0.270 296 R C 0.280 176.648 176.300 0.113 0.000 1.061 296 R CA -0.225 55.958 56.100 0.139 0.000 1.107 296 R CB 0.572 30.982 30.300 0.184 0.000 0.999 296 R HN 0.091 nan 8.270 nan 0.000 0.460 297 I N 1.760 122.393 120.570 0.104 0.000 2.752 297 I HA -0.075 4.094 4.170 -0.002 0.000 0.287 297 I C 0.818 177.002 176.117 0.113 0.000 1.188 297 I CA 0.490 61.851 61.300 0.102 0.000 1.427 297 I CB 0.796 38.852 38.000 0.095 0.000 1.365 297 I HN 0.739 nan 8.210 nan 0.000 0.585 298 T N 3.606 118.227 114.554 0.111 0.000 2.824 298 T HA 0.461 4.810 4.350 -0.002 0.000 0.277 298 T C 1.031 175.805 174.700 0.124 0.000 0.975 298 T CA -0.167 62.008 62.100 0.126 0.000 0.966 298 T CB 1.475 70.411 68.868 0.114 0.000 1.054 298 T HN 0.685 nan 8.240 nan 0.000 0.533 299 A N 0.602 123.509 122.820 0.145 0.000 1.873 299 A HA 0.234 4.553 4.320 -0.002 0.000 0.215 299 A C 2.660 180.274 177.584 0.050 0.000 1.186 299 A CA 1.738 53.820 52.037 0.074 0.000 0.616 299 A CB -1.607 17.412 19.000 0.031 0.000 0.823 299 A HN 1.226 nan 8.150 nan 0.000 0.442 300 A N -0.572 122.295 122.820 0.077 0.000 1.908 300 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 300 A C 2.119 179.751 177.584 0.080 0.000 1.181 300 A CA 1.860 53.943 52.037 0.077 0.000 0.627 300 A CB -0.640 18.414 19.000 0.090 0.000 0.818 300 A HN 0.649 nan 8.150 nan 0.000 0.445 301 Q N -0.695 119.159 119.800 0.091 0.000 2.084 301 Q HA -0.053 4.286 4.340 -0.002 0.000 0.202 301 Q C 2.358 178.434 176.000 0.127 0.000 0.978 301 Q CA 1.489 57.352 55.803 0.100 0.000 0.844 301 Q CB -0.392 28.409 28.738 0.104 0.000 0.898 301 Q HN 0.688 nan 8.270 nan 0.000 0.426 302 A N 0.588 123.491 122.820 0.137 0.000 1.969 302 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 302 A C 2.010 179.760 177.584 0.276 0.000 1.169 302 A CA 0.843 53.014 52.037 0.223 0.000 0.635 302 A CB -0.549 18.564 19.000 0.188 0.000 0.810 302 A HN 0.298 nan 8.150 nan 0.000 0.445 303 L N -0.929 120.338 121.223 0.074 0.000 2.187 303 L HA -0.189 4.150 4.340 -0.002 0.000 0.213 303 L C 2.674 179.429 176.870 -0.192 0.000 1.100 303 L CA 1.037 55.866 54.840 -0.018 0.000 0.765 303 L CB -0.281 41.769 42.059 -0.015 0.000 0.904 303 L HN 0.434 nan 8.230 nan 0.000 0.437 304 A N -2.438 120.268 122.820 -0.190 0.000 2.275 304 A HA -0.034 4.285 4.320 -0.002 0.000 0.212 304 A C 0.901 178.497 177.584 0.020 0.000 1.201 304 A CA -0.169 51.681 52.037 -0.311 0.000 0.843 304 A CB -0.566 18.379 19.000 -0.091 0.000 0.873 304 A HN 0.308 nan 8.150 nan 0.000 0.492 305 H N 0.121 119.261 119.070 0.116 0.000 2.815 305 H HA 0.299 4.854 4.556 -0.002 0.000 0.350 305 H C 1.401 176.803 175.328 0.123 0.000 1.080 305 H CA 0.477 56.607 56.048 0.136 0.000 1.433 305 H CB 1.209 31.078 29.762 0.177 0.000 1.432 305 H HN 0.159 nan 8.280 nan 0.000 0.592 306 A N 5.114 127.809 122.820 -0.209 0.000 2.076 306 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 306 A C 1.922 179.569 177.584 0.105 0.000 1.160 306 A CA 1.240 53.252 52.037 -0.042 0.000 0.653 306 A CB -0.868 18.057 19.000 -0.125 0.000 0.801 306 A HN 0.845 nan 8.150 nan 0.000 0.455 307 Y N -0.490 119.867 120.300 0.096 0.000 2.315 307 Y HA -0.149 4.400 4.550 -0.002 0.000 0.288 307 Y C 0.843 176.551 175.900 -0.320 0.000 1.154 307 Y CA 1.085 59.071 58.100 -0.191 0.000 1.229 307 Y CB -0.309 37.864 38.460 -0.477 0.000 0.980 307 Y HN 0.314 nan 8.280 nan 0.000 0.540 308 F N -0.940 119.120 119.950 0.185 0.000 2.639 308 F HA 0.391 4.917 4.527 -0.002 0.000 0.300 308 F C 1.971 177.814 175.800 0.071 0.000 1.109 308 F CA 0.086 58.157 58.000 0.119 0.000 1.335 308 F CB -0.931 38.236 39.000 0.279 0.000 1.014 308 F HN 0.054 nan 8.300 nan 0.000 0.537 309 A N -0.045 122.851 122.820 0.126 0.000 1.958 309 A HA -0.240 4.079 4.320 -0.002 0.000 0.221 309 A C 2.232 179.796 177.584 -0.033 0.000 1.178 309 A CA 1.659 53.738 52.037 0.071 0.000 0.642 309 A CB -0.341 18.666 19.000 0.012 0.000 0.816 309 A HN 0.266 nan 8.150 nan 0.000 0.453 310 Q N -2.078 117.614 119.800 -0.180 0.000 2.369 310 Q HA -0.056 4.282 4.340 -0.002 0.000 0.206 310 Q C 0.954 176.571 176.000 -0.638 0.000 0.963 310 Q CA 1.210 56.741 55.803 -0.453 0.000 0.894 310 Q CB -0.240 28.104 28.738 -0.657 0.000 0.965 310 Q HN 0.912 nan 8.270 nan 0.000 0.475 311 Y N -2.132 118.074 120.300 -0.157 0.000 2.467 311 Y HA 0.118 4.667 4.550 -0.002 0.000 0.259 311 Y C 0.661 176.313 175.900 -0.414 0.000 1.084 311 Y CA -0.746 57.112 58.100 -0.404 0.000 1.275 311 Y CB -0.055 37.927 38.460 -0.796 0.000 1.208 311 Y HN 0.081 nan 8.280 nan 0.000 0.511 312 H N 1.972 120.980 119.070 -0.103 0.000 3.046 312 H HA 0.207 4.762 4.556 -0.002 0.000 0.303 312 H C -0.975 174.417 175.328 0.107 0.000 1.002 312 H CA 0.028 56.150 56.048 0.124 0.000 1.460 312 H CB 0.242 30.137 29.762 0.221 0.000 1.493 312 H HN 0.047 nan 8.280 nan 0.000 0.559 313 D N 6.986 127.340 120.400 -0.078 0.000 2.402 313 D HA 0.174 4.813 4.640 -0.002 0.000 0.252 313 D C -2.124 174.063 176.300 -0.188 0.000 1.294 313 D CA -2.214 51.685 54.000 -0.169 0.000 0.948 313 D CB 1.623 42.422 40.800 -0.002 0.000 1.202 313 D HN 0.366 nan 8.370 nan 0.000 0.561 314 P HA -0.026 nan 4.420 nan 0.000 0.228 314 P C 0.212 177.514 177.300 0.004 0.000 1.151 314 P CA 0.559 63.598 63.100 -0.102 0.000 0.770 314 P CB 0.603 32.257 31.700 -0.076 0.000 0.786 315 D N -0.471 119.920 120.400 -0.014 0.000 2.339 315 D HA -0.002 4.637 4.640 -0.002 0.000 0.217 315 D C 0.265 176.586 176.300 0.035 0.000 1.050 315 D CA 0.692 54.702 54.000 0.017 0.000 0.856 315 D CB 0.064 40.867 40.800 0.005 0.000 0.922 315 D HN 0.174 nan 8.370 nan 0.000 0.518 316 D N 0.575 121.007 120.400 0.053 0.000 2.952 316 D HA 0.084 4.723 4.640 -0.002 0.000 0.373 316 D C -0.790 175.575 176.300 0.109 0.000 1.360 316 D CA -0.151 53.890 54.000 0.067 0.000 0.788 316 D CB 0.001 40.838 40.800 0.061 0.000 1.192 316 D HN -0.146 nan 8.370 nan 0.000 0.462 317 E N 1.504 121.777 120.200 0.122 0.000 3.386 317 E HA 0.231 4.580 4.350 -0.002 0.000 0.236 317 E C -2.421 174.282 176.600 0.171 0.000 1.227 317 E CA -1.509 54.984 56.400 0.156 0.000 0.970 317 E CB 1.495 31.302 29.700 0.178 0.000 1.343 317 E HN 0.231 nan 8.360 nan 0.000 0.397 318 P HA 0.035 nan 4.420 nan 0.000 0.274 318 P C 0.150 177.644 177.300 0.323 0.000 1.237 318 P CA -0.328 62.904 63.100 0.220 0.000 0.793 318 P CB 1.028 32.839 31.700 0.184 0.000 0.977 319 V N -1.423 118.636 119.914 0.243 0.000 3.234 319 V HA 0.860 4.979 4.120 -0.002 0.000 0.317 319 V C 0.014 176.202 176.094 0.157 0.000 1.081 319 V CA -1.132 61.273 62.300 0.174 0.000 1.037 319 V CB 0.624 32.496 31.823 0.082 0.000 1.148 319 V HN 0.722 nan 8.190 nan 0.000 0.453 320 A N 0.422 123.143 122.820 -0.166 0.000 2.306 320 A HA 0.620 4.938 4.320 -0.002 0.000 0.330 320 A C -0.218 177.353 177.584 -0.022 0.000 1.146 320 A CA -0.648 51.186 52.037 -0.337 0.000 0.827 320 A CB 0.281 18.738 19.000 -0.904 0.000 1.178 320 A HN 0.947 nan 8.150 nan 0.000 0.490 321 D N 1.462 121.893 120.400 0.050 0.000 2.419 321 D HA 0.260 4.899 4.640 -0.002 0.000 0.236 321 D C -2.242 174.211 176.300 0.255 0.000 1.165 321 D CA -0.344 53.735 54.000 0.132 0.000 0.882 321 D CB -0.026 40.839 40.800 0.109 0.000 1.201 321 D HN 0.206 nan 8.370 nan 0.000 0.443 322 P HA -0.019 nan 4.420 nan 0.000 0.266 322 P C -0.844 176.564 177.300 0.180 0.000 1.195 322 P CA 0.274 63.463 63.100 0.149 0.000 0.768 322 P CB 0.141 31.898 31.700 0.094 0.000 0.838 323 Y N 2.702 122.924 120.300 -0.130 0.000 2.338 323 Y HA 0.279 4.828 4.550 -0.002 0.000 0.328 323 Y C -0.455 175.373 175.900 -0.121 0.000 0.965 323 Y CA -1.150 56.755 58.100 -0.326 0.000 1.208 323 Y CB 0.759 38.829 38.460 -0.650 0.000 1.132 323 Y HN 0.247 nan 8.280 nan 0.000 0.469 324 D N 5.772 125.933 120.400 -0.399 0.000 2.352 324 D HA 0.056 4.695 4.640 -0.002 0.000 0.245 324 D C -0.157 175.869 176.300 -0.457 0.000 1.224 324 D CA 0.072 53.902 54.000 -0.283 0.000 0.879 324 D CB 0.844 41.581 40.800 -0.105 0.000 1.057 324 D HN 0.832 nan 8.370 nan 0.000 0.491 325 Q N 1.717 121.277 119.800 -0.400 0.000 2.241 325 Q HA 0.110 4.449 4.340 -0.002 0.000 0.296 325 Q C 0.791 176.596 176.000 -0.324 0.000 0.889 325 Q CA -0.407 55.157 55.803 -0.398 0.000 1.089 325 Q CB 0.141 28.601 28.738 -0.464 0.000 1.195 325 Q HN 0.302 nan 8.270 nan 0.000 0.451 326 S N 0.571 116.209 115.700 -0.102 0.000 2.442 326 S HA -0.204 4.265 4.470 -0.002 0.000 0.236 326 S C 1.623 176.238 174.600 0.026 0.000 1.007 326 S CA 0.832 59.005 58.200 -0.044 0.000 0.965 326 S CB -0.918 62.288 63.200 0.010 0.000 0.773 326 S HN 0.655 nan 8.310 nan 0.000 0.504 327 F N 2.214 122.229 119.950 0.108 0.000 2.250 327 F HA 0.088 4.614 4.527 -0.002 0.000 0.301 327 F C 2.035 178.019 175.800 0.306 0.000 1.077 327 F CA 1.040 59.195 58.000 0.259 0.000 1.348 327 F CB -0.708 38.571 39.000 0.464 0.000 1.040 327 F HN 0.065 nan 8.300 nan 0.000 0.509 328 E N 1.096 120.953 120.200 -0.572 0.000 2.160 328 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 328 E C 2.147 178.713 176.600 -0.056 0.000 0.991 328 E CA 1.574 57.736 56.400 -0.396 0.000 0.810 328 E CB -0.475 28.921 29.700 -0.507 0.000 0.742 328 E HN 0.650 nan 8.360 nan 0.000 0.466 329 S N -0.095 115.594 115.700 -0.019 0.000 2.577 329 S HA 0.137 4.605 4.470 -0.002 0.000 0.219 329 S C 0.843 175.495 174.600 0.087 0.000 0.962 329 S CA -0.377 57.840 58.200 0.027 0.000 0.921 329 S CB 0.341 63.538 63.200 -0.005 0.000 0.789 329 S HN 0.001 nan 8.310 nan 0.000 0.497 330 R N 1.422 122.027 120.500 0.175 0.000 2.368 330 R HA 0.328 4.667 4.340 -0.002 0.000 0.302 330 R C -1.573 174.860 176.300 0.221 0.000 1.002 330 R CA -0.430 55.762 56.100 0.154 0.000 0.929 330 R CB 0.518 30.897 30.300 0.132 0.000 1.073 330 R HN 0.082 nan 8.270 nan 0.000 0.464 331 D N 5.175 125.633 120.400 0.098 0.000 2.392 331 D HA 0.309 4.948 4.640 -0.002 0.000 0.228 331 D C -0.430 175.857 176.300 -0.021 0.000 1.074 331 D CA -0.108 53.963 54.000 0.120 0.000 0.838 331 D CB 1.175 42.022 40.800 0.077 0.000 1.067 331 D HN 0.341 nan 8.370 nan 0.000 0.511 332 L N 1.192 122.379 121.223 -0.061 0.000 2.283 332 L HA 0.533 4.872 4.340 -0.002 0.000 0.259 332 L C 0.128 176.919 176.870 -0.132 0.000 1.027 332 L CA -1.094 53.517 54.840 -0.382 0.000 0.828 332 L CB 1.662 42.985 42.059 -1.226 0.000 1.380 332 L HN 0.028 nan 8.230 nan 0.000 0.425 333 L N 0.733 121.866 121.223 -0.151 0.000 2.439 333 L HA 0.310 4.649 4.340 -0.002 0.000 0.259 333 L C 1.301 178.221 176.870 0.083 0.000 1.129 333 L CA -0.440 54.400 54.840 -0.000 0.000 0.803 333 L CB 0.915 42.954 42.059 -0.033 0.000 1.161 333 L HN 0.578 nan 8.230 nan 0.000 0.462 334 I N 0.359 121.020 120.570 0.152 0.000 2.151 334 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 334 I C 1.698 177.885 176.117 0.116 0.000 1.080 334 I CA 1.462 62.885 61.300 0.205 0.000 1.339 334 I CB -0.179 37.904 38.000 0.138 0.000 1.039 334 I HN 0.745 nan 8.210 nan 0.000 0.409 335 D N 0.432 120.841 120.400 0.015 0.000 2.219 335 D HA -0.145 4.494 4.640 -0.002 0.000 0.205 335 D C 2.124 178.380 176.300 -0.072 0.000 0.970 335 D CA 1.005 54.976 54.000 -0.048 0.000 0.851 335 D CB -0.063 40.703 40.800 -0.057 0.000 0.943 335 D HN 0.439 nan 8.370 nan 0.000 0.488 336 E N -0.779 119.356 120.200 -0.109 0.000 2.072 336 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 336 E C 2.032 178.500 176.600 -0.221 0.000 0.982 336 E CA 0.523 56.796 56.400 -0.212 0.000 0.803 336 E CB -0.113 29.390 29.700 -0.328 0.000 0.755 336 E HN 0.399 nan 8.360 nan 0.000 0.453 337 W N 1.623 122.871 121.300 -0.087 0.000 2.388 337 W HA -0.112 4.547 4.660 -0.002 0.000 0.294 337 W C 2.458 178.952 176.519 -0.041 0.000 1.212 337 W CA 0.663 57.947 57.345 -0.102 0.000 1.271 337 W CB 0.100 29.567 29.460 0.013 0.000 1.126 337 W HN -0.017 nan 8.180 nan 0.000 0.535 338 K N 0.115 120.596 120.400 0.136 0.000 2.097 338 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 338 K C 2.295 178.903 176.600 0.014 0.000 1.049 338 K CA 1.635 57.811 56.287 -0.186 0.000 0.933 338 K CB -0.394 31.770 32.500 -0.560 0.000 0.717 338 K HN -0.016 nan 8.250 nan 0.000 0.442 339 S N 0.441 116.142 115.700 0.001 0.000 2.387 339 S HA -0.034 4.435 4.470 -0.002 0.000 0.226 339 S C 1.884 176.539 174.600 0.092 0.000 1.026 339 S CA 0.691 58.913 58.200 0.037 0.000 0.972 339 S CB -0.170 63.012 63.200 -0.029 0.000 0.814 339 S HN 0.343 nan 8.310 nan 0.000 0.477 340 L N 0.812 122.056 121.223 0.036 0.000 2.046 340 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 340 L C 2.756 179.805 176.870 0.299 0.000 1.077 340 L CA 1.632 56.500 54.840 0.047 0.000 0.747 340 L CB -1.066 40.798 42.059 -0.325 0.000 0.896 340 L HN 0.344 nan 8.230 nan 0.000 0.432 341 T N -1.379 113.428 114.554 0.422 0.000 2.788 341 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 341 T C 1.666 176.557 174.700 0.319 0.000 1.044 341 T CA 1.398 63.817 62.100 0.532 0.000 1.139 341 T CB -0.362 68.938 68.868 0.720 0.000 0.867 341 T HN 0.298 nan 8.240 nan 0.000 0.454 342 Y N 2.413 122.733 120.300 0.033 0.000 2.145 342 Y HA -0.156 4.394 4.550 -0.001 0.000 0.286 342 Y C 1.998 177.787 175.900 -0.186 0.000 1.145 342 Y CA 1.334 59.184 58.100 -0.417 0.000 1.148 342 Y CB -0.529 37.590 38.460 -0.569 0.000 0.981 342 Y HN 0.119 nan 8.280 nan 0.000 0.507 343 D N 0.197 120.565 120.400 -0.053 0.000 2.133 343 D HA -0.197 4.442 4.640 -0.002 0.000 0.195 343 D C 1.999 178.262 176.300 -0.063 0.000 0.997 343 D CA 1.746 55.700 54.000 -0.077 0.000 0.840 343 D CB -0.218 40.604 40.800 0.036 0.000 0.947 343 D HN 0.468 nan 8.370 nan 0.000 0.452 344 E N 0.217 120.438 120.200 0.034 0.000 2.150 344 E HA -0.068 4.280 4.350 -0.002 0.000 0.193 344 E C 2.443 179.064 176.600 0.034 0.000 0.985 344 E CA 0.199 56.635 56.400 0.060 0.000 0.814 344 E CB -0.125 29.629 29.700 0.090 0.000 0.752 344 E HN 0.190 nan 8.360 nan 0.000 0.466 345 V N 1.798 121.688 119.914 -0.041 0.000 2.307 345 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 345 V C 2.352 178.403 176.094 -0.072 0.000 1.045 345 V CA 1.155 63.423 62.300 -0.054 0.000 1.024 345 V CB -0.329 31.438 31.823 -0.093 0.000 0.651 345 V HN 0.209 nan 8.190 nan 0.000 0.449 346 I N 1.222 121.636 120.570 -0.259 0.000 2.394 346 I HA -0.125 4.044 4.170 -0.002 0.000 0.251 346 I C 2.409 178.489 176.117 -0.062 0.000 1.136 346 I CA 2.115 63.272 61.300 -0.238 0.000 1.425 346 I CB -1.121 36.601 38.000 -0.464 0.000 1.079 346 I HN 0.543 nan 8.210 nan 0.000 0.425 347 S N -0.279 115.407 115.700 -0.024 0.000 2.575 347 S HA 0.013 4.481 4.470 -0.002 0.000 0.215 347 S C 0.698 175.338 174.600 0.065 0.000 0.966 347 S CA -0.499 57.710 58.200 0.015 0.000 0.911 347 S CB -0.867 62.339 63.200 0.009 0.000 0.780 347 S HN 0.202 nan 8.310 nan 0.000 0.514 348 F N 3.118 123.058 119.950 -0.017 0.000 2.607 348 F HA 0.376 4.902 4.527 -0.002 0.000 0.374 348 F C -0.365 175.443 175.800 0.014 0.000 1.104 348 F CA -0.237 57.768 58.000 0.008 0.000 1.296 348 F CB 0.599 39.615 39.000 0.026 0.000 1.085 348 F HN -0.039 nan 8.300 nan 0.000 0.584 349 V N 8.072 127.431 119.914 -0.924 0.000 2.487 349 V HA 0.360 4.479 4.120 -0.002 0.000 0.298 349 V C -1.983 173.462 176.094 -1.082 0.000 1.028 349 V CA -1.768 60.116 62.300 -0.693 0.000 0.860 349 V CB 1.337 32.951 31.823 -0.349 0.000 0.991 349 V HN 0.686 nan 8.190 nan 0.000 0.427 350 P HA 0.268 nan 4.420 nan 0.000 0.270 350 P C -2.593 174.603 177.300 -0.172 0.000 1.223 350 P CA -1.050 61.906 63.100 -0.240 0.000 0.785 350 P CB -0.106 31.623 31.700 0.049 0.000 0.923 351 P HA 0.249 nan 4.420 nan 0.000 0.274 351 P C -2.098 175.194 177.300 -0.014 0.000 1.237 351 P CA -1.315 61.767 63.100 -0.030 0.000 0.793 351 P CB -0.958 30.756 31.700 0.023 0.000 0.977 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726