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 1ycf_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.082 0.000 1.055 2 S CA 0.000 58.253 58.200 0.089 0.000 1.107 2 S CB 0.000 63.249 63.200 0.082 0.000 0.593 3 Q N 3.997 123.864 119.800 0.111 0.000 2.247 3 Q HA 0.319 4.659 4.340 -0.000 0.000 0.288 3 Q C -2.644 173.462 176.000 0.178 0.000 1.079 3 Q CA -0.817 55.055 55.803 0.115 0.000 0.932 3 Q CB 0.729 29.540 28.738 0.121 0.000 1.133 3 Q HN 0.237 nan 8.270 nan 0.000 0.377 4 P HA 0.169 nan 4.420 nan 0.000 0.276 4 P C -1.274 176.220 177.300 0.323 0.000 1.252 4 P CA -0.442 62.752 63.100 0.156 0.000 0.802 4 P CB 0.962 32.655 31.700 -0.012 0.000 1.035 5 V N 0.974 121.205 119.914 0.529 0.000 2.540 5 V HA 0.605 4.725 4.120 -0.000 0.000 0.302 5 V C -0.012 176.416 176.094 0.556 0.000 1.035 5 V CA -0.925 61.672 62.300 0.496 0.000 0.873 5 V CB 1.575 33.653 31.823 0.426 0.000 0.992 5 V HN 0.636 nan 8.190 nan 0.000 0.428 6 A N 4.464 127.575 122.820 0.486 0.000 2.320 6 A HA 0.645 4.965 4.320 -0.000 0.000 0.287 6 A C 0.771 178.503 177.584 0.248 0.000 1.181 6 A CA -0.239 52.008 52.037 0.351 0.000 0.831 6 A CB 0.199 19.362 19.000 0.271 0.000 1.102 6 A HN 0.853 nan 8.150 nan 0.000 0.513 7 I N 1.003 121.673 120.570 0.167 0.000 2.480 7 I HA 0.024 4.194 4.170 -0.000 0.000 0.251 7 I C 0.582 176.684 176.117 -0.023 0.000 1.124 7 I CA 1.135 62.543 61.300 0.179 0.000 1.444 7 I CB 0.154 38.255 38.000 0.167 0.000 1.098 7 I HN 0.647 nan 8.210 nan 0.000 0.428 8 T N -0.825 113.667 114.554 -0.104 0.000 2.749 8 T HA 0.108 4.458 4.350 -0.000 0.000 0.310 8 T C -1.605 172.976 174.700 -0.198 0.000 1.496 8 T CA -0.915 61.108 62.100 -0.129 0.000 1.006 8 T CB 1.507 70.305 68.868 -0.117 0.000 1.457 8 T HN 0.232 nan 8.240 nan 0.000 0.497 9 D N 0.104 120.425 120.400 -0.132 0.000 2.502 9 D HA 0.362 5.002 4.640 -0.000 0.000 0.249 9 D C 1.402 177.593 176.300 -0.182 0.000 1.188 9 D CA 0.935 54.868 54.000 -0.112 0.000 0.890 9 D CB -0.187 40.586 40.800 -0.045 0.000 1.140 9 D HN 1.010 nan 8.370 nan 0.000 0.505 10 G N 2.616 111.247 108.800 -0.281 0.000 2.336 10 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.233 10 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.233 10 G C 0.322 174.945 174.900 -0.461 0.000 1.053 10 G CA 0.073 45.038 45.100 -0.225 0.000 0.625 10 G HN 0.618 nan 8.290 nan 0.000 0.511 11 I N 1.320 121.557 120.570 -0.554 0.000 2.331 11 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 11 I C -0.265 175.551 176.117 -0.502 0.000 0.998 11 I CA -0.910 60.180 61.300 -0.350 0.000 1.267 11 I CB 0.883 38.791 38.000 -0.153 0.000 1.386 11 I HN 0.110 nan 8.210 nan 0.000 0.476 12 Y N 3.961 124.364 120.300 0.172 0.000 2.536 12 Y HA 0.322 4.872 4.550 -0.000 0.000 0.347 12 Y C -0.515 175.553 175.900 0.280 0.000 1.000 12 Y CA -0.867 57.361 58.100 0.214 0.000 1.051 12 Y CB 1.510 40.050 38.460 0.133 0.000 1.259 12 Y HN 0.543 nan 8.280 nan 0.000 0.468 13 W N 3.574 125.050 121.300 0.294 0.000 2.338 13 W HA 0.527 5.187 4.660 -0.000 0.000 0.307 13 W C -0.432 176.102 176.519 0.026 0.000 1.167 13 W CA -1.005 56.398 57.345 0.098 0.000 1.208 13 W CB 1.203 30.692 29.460 0.049 0.000 1.228 13 W HN 0.332 nan 8.180 nan 0.000 0.499 14 V N 4.753 124.125 119.914 -0.903 0.000 3.070 14 V HA 0.538 4.658 4.120 -0.000 0.000 0.355 14 V C 0.596 176.097 176.094 -0.988 0.000 1.400 14 V CA 0.097 61.896 62.300 -0.835 0.000 1.170 14 V CB -0.531 31.085 31.823 -0.345 0.000 1.169 14 V HN 0.704 nan 8.190 nan 0.000 0.554 15 G N 0.467 108.316 108.800 -1.585 0.000 2.509 15 G HA2 0.786 4.746 3.960 -0.000 0.000 0.269 15 G HA3 0.786 4.746 3.960 -0.000 0.000 0.269 15 G C -0.196 174.376 174.900 -0.547 0.000 1.416 15 G CA -0.170 44.459 45.100 -0.787 0.000 1.052 15 G HN 1.246 nan 8.290 nan 0.000 0.542 16 A N -1.961 120.795 122.820 -0.108 0.000 2.515 16 A HA 0.672 4.992 4.320 -0.000 0.000 0.296 16 A C -1.105 176.453 177.584 -0.044 0.000 1.094 16 A CA -0.454 51.607 52.037 0.039 0.000 0.718 16 A CB 1.905 20.996 19.000 0.153 0.000 1.307 16 A HN 0.928 nan 8.150 nan 0.000 0.408 17 V N 1.715 121.611 119.914 -0.030 0.000 2.394 17 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 17 V C -0.539 175.346 176.094 -0.348 0.000 1.031 17 V CA -0.334 61.771 62.300 -0.325 0.000 0.881 17 V CB 1.543 33.118 31.823 -0.413 0.000 0.982 17 V HN 0.861 nan 8.190 nan 0.000 0.451 18 D N 3.658 123.721 120.400 -0.562 0.000 2.557 18 D HA 0.188 4.828 4.640 -0.000 0.000 0.236 18 D C 0.644 176.861 176.300 -0.139 0.000 1.154 18 D CA -0.392 53.453 54.000 -0.260 0.000 0.985 18 D CB 0.315 40.867 40.800 -0.414 0.000 1.010 18 D HN 0.555 nan 8.370 nan 0.000 0.516 19 W N 1.524 122.843 121.300 0.031 0.000 2.342 19 W HA -0.126 4.534 4.660 -0.000 0.000 0.297 19 W C 1.669 178.200 176.519 0.020 0.000 1.213 19 W CA 0.416 57.767 57.345 0.011 0.000 1.251 19 W CB -0.086 29.396 29.460 0.037 0.000 1.136 19 W HN 0.309 nan 8.180 nan 0.000 0.526 20 N N -0.050 118.824 118.700 0.290 0.000 2.336 20 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 20 N C 0.317 175.907 175.510 0.132 0.000 1.113 20 N CA 0.229 53.395 53.050 0.194 0.000 0.858 20 N CB -0.111 38.489 38.487 0.187 0.000 0.970 20 N HN 0.140 nan 8.380 nan 0.000 0.471 21 I N 1.738 122.370 120.570 0.105 0.000 2.556 21 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 21 I C 0.687 176.787 176.117 -0.029 0.000 1.114 21 I CA -0.026 61.314 61.300 0.067 0.000 1.418 21 I CB 0.657 38.683 38.000 0.043 0.000 1.394 21 I HN -0.156 nan 8.210 nan 0.000 0.552 22 R N 5.915 126.387 120.500 -0.047 0.000 2.404 22 R HA 0.218 4.558 4.340 -0.000 0.000 0.237 22 R C -1.295 174.624 176.300 -0.635 0.000 0.907 22 R CA 0.139 56.064 56.100 -0.292 0.000 1.063 22 R CB 0.176 30.305 30.300 -0.285 0.000 1.134 22 R HN 0.549 nan 8.270 nan 0.000 0.529 23 Y N -0.730 119.605 120.300 0.058 0.000 2.401 23 Y HA 0.368 4.918 4.550 -0.000 0.000 0.330 23 Y C -0.725 175.251 175.900 0.125 0.000 1.071 23 Y CA -1.289 56.859 58.100 0.079 0.000 1.049 23 Y CB 1.643 40.144 38.460 0.067 0.000 1.239 23 Y HN -0.169 nan 8.280 nan 0.000 0.437 24 F N 1.994 121.983 119.950 0.064 0.000 2.541 24 F HA 0.492 5.019 4.527 -0.000 0.000 0.331 24 F C 0.558 176.414 175.800 0.094 0.000 1.057 24 F CA -0.553 57.388 58.000 -0.099 0.000 0.975 24 F CB 1.030 39.720 39.000 -0.517 0.000 1.246 24 F HN 0.759 nan 8.300 nan 0.000 0.484 25 H N 2.570 121.087 119.070 -0.922 0.000 2.692 25 H HA -0.183 4.373 4.556 -0.000 0.000 0.316 25 H C 0.726 175.947 175.328 -0.179 0.000 1.176 25 H CA 0.228 55.949 56.048 -0.545 0.000 1.142 25 H CB -1.115 28.480 29.762 -0.278 0.000 1.475 25 H HN 1.132 nan 8.280 nan 0.000 0.423 26 G N 0.118 108.905 108.800 -0.022 0.000 2.536 26 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.277 26 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.277 26 G C -1.587 173.341 174.900 0.047 0.000 1.155 26 G CA 0.221 45.334 45.100 0.023 0.000 0.960 26 G HN 0.416 nan 8.290 nan 0.000 0.544 27 P HA 0.465 nan 4.420 nan 0.000 0.282 27 P C 1.235 178.533 177.300 -0.004 0.000 1.373 27 P CA 1.366 64.410 63.100 -0.093 0.000 1.001 27 P CB 0.660 32.267 31.700 -0.155 0.000 1.489 28 A N 0.988 123.866 122.820 0.097 0.000 1.822 28 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 28 A C 0.643 178.354 177.584 0.212 0.000 1.245 28 A CA 0.566 52.690 52.037 0.144 0.000 0.608 28 A CB -1.428 17.688 19.000 0.192 0.000 0.896 28 A HN 0.212 nan 8.150 nan 0.000 0.457 29 F N 2.113 122.155 119.950 0.153 0.000 2.438 29 F HA 0.344 4.871 4.527 -0.000 0.000 0.360 29 F C 0.889 176.743 175.800 0.089 0.000 1.118 29 F CA -0.278 57.796 58.000 0.124 0.000 1.164 29 F CB 0.562 39.656 39.000 0.157 0.000 1.131 29 F HN 0.266 nan 8.300 nan 0.000 0.527 30 S N 3.196 118.854 115.700 -0.071 0.000 2.528 30 S HA 0.258 4.728 4.470 -0.000 0.000 0.277 30 S C 0.129 174.554 174.600 -0.292 0.000 1.297 30 S CA -0.348 57.732 58.200 -0.201 0.000 1.052 30 S CB 0.841 63.861 63.200 -0.300 0.000 0.917 30 S HN 0.736 nan 8.310 nan 0.000 0.492 31 T N 0.972 115.361 114.554 -0.275 0.000 3.336 31 T HA 0.319 4.669 4.350 -0.000 0.000 0.384 31 T C 0.690 175.262 174.700 -0.214 0.000 1.704 31 T CA -0.805 61.179 62.100 -0.193 0.000 1.334 31 T CB -0.182 68.552 68.868 -0.222 0.000 1.131 31 T HN 0.716 nan 8.240 nan 0.000 0.684 32 H N 2.509 121.518 119.070 -0.102 0.000 2.460 32 H HA -0.033 4.523 4.556 -0.000 0.000 0.297 32 H C 1.217 176.512 175.328 -0.055 0.000 1.103 32 H CA 1.099 57.091 56.048 -0.093 0.000 1.292 32 H CB 0.193 29.922 29.762 -0.054 0.000 1.376 32 H HN 0.546 nan 8.280 nan 0.000 0.531 33 R N 0.629 121.157 120.500 0.046 0.000 2.816 33 R HA 0.298 4.638 4.340 -0.000 0.000 0.382 33 R C 0.743 176.995 176.300 -0.080 0.000 1.140 33 R CA 0.320 56.430 56.100 0.016 0.000 1.050 33 R CB 0.942 31.256 30.300 0.022 0.000 1.396 33 R HN 0.296 nan 8.270 nan 0.000 0.583 34 G N 1.078 109.813 108.800 -0.108 0.000 2.598 34 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.269 34 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.269 34 G C -0.038 174.650 174.900 -0.354 0.000 1.289 34 G CA 0.505 45.481 45.100 -0.208 0.000 0.926 34 G HN 0.434 nan 8.290 nan 0.000 0.567 35 T N -2.766 111.488 114.554 -0.501 0.000 2.654 35 T HA 0.749 5.099 4.350 -0.000 0.000 0.303 35 T C -0.497 173.754 174.700 -0.749 0.000 1.656 35 T CA 1.174 62.916 62.100 -0.596 0.000 0.971 35 T CB 1.057 69.484 68.868 -0.734 0.000 1.811 35 T HN 2.577 nan 8.240 nan 0.000 0.483 36 T N 0.293 114.411 114.554 -0.727 0.000 2.900 36 T HA 0.709 5.059 4.350 -0.000 0.000 0.303 36 T C -1.920 172.355 174.700 -0.709 0.000 1.142 36 T CA -0.616 61.038 62.100 -0.743 0.000 1.007 36 T CB 1.314 69.936 68.868 -0.412 0.000 1.156 36 T HN 0.512 nan 8.240 nan 0.000 0.490 37 Y N 1.801 121.973 120.300 -0.214 0.000 2.491 37 Y HA 0.458 5.008 4.550 -0.000 0.000 0.334 37 Y C 0.518 176.343 175.900 -0.124 0.000 0.969 37 Y CA -1.359 56.633 58.100 -0.179 0.000 1.241 37 Y CB 0.490 38.841 38.460 -0.182 0.000 1.105 37 Y HN 0.544 nan 8.280 nan 0.000 0.503 38 N N 2.512 121.202 118.700 -0.016 0.000 2.499 38 N HA 0.657 5.397 4.740 -0.000 0.000 0.281 38 N C -0.633 174.679 175.510 -0.330 0.000 1.098 38 N CA -0.256 52.729 53.050 -0.108 0.000 0.979 38 N CB 1.855 40.321 38.487 -0.036 0.000 1.121 38 N HN 0.650 nan 8.380 nan 0.000 0.466 39 A N 2.018 124.452 122.820 -0.643 0.000 2.455 39 A HA 0.611 4.931 4.320 -0.000 0.000 0.300 39 A C -1.765 175.403 177.584 -0.693 0.000 1.040 39 A CA -0.647 51.097 52.037 -0.489 0.000 0.697 39 A CB 0.843 19.685 19.000 -0.264 0.000 1.265 39 A HN 0.564 nan 8.150 nan 0.000 0.407 40 Y N 1.267 121.570 120.300 0.005 0.000 2.341 40 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 40 Y C -0.209 175.723 175.900 0.054 0.000 0.965 40 Y CA -0.826 57.298 58.100 0.039 0.000 1.108 40 Y CB 1.969 40.465 38.460 0.060 0.000 1.180 40 Y HN 0.625 nan 8.280 nan 0.000 0.458 41 L N 5.156 126.508 121.223 0.215 0.000 2.307 41 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 41 L C -1.154 175.836 176.870 0.201 0.000 1.023 41 L CA -0.617 54.336 54.840 0.189 0.000 0.810 41 L CB 0.712 42.875 42.059 0.174 0.000 1.231 41 L HN 0.545 nan 8.230 nan 0.000 0.423 42 I N 5.929 126.590 120.570 0.152 0.000 2.382 42 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 42 I C -0.751 175.440 176.117 0.123 0.000 1.002 42 I CA -0.846 60.515 61.300 0.102 0.000 1.135 42 I CB 1.791 39.826 38.000 0.058 0.000 1.288 42 I HN 0.228 nan 8.210 nan 0.000 0.448 43 V N 5.885 125.877 119.914 0.131 0.000 2.304 43 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 43 V C -0.148 176.002 176.094 0.093 0.000 1.036 43 V CA -0.050 62.332 62.300 0.137 0.000 0.840 43 V CB 0.844 32.789 31.823 0.204 0.000 1.036 43 V HN 0.698 nan 8.190 nan 0.000 0.466 44 D N 2.012 122.464 120.400 0.087 0.000 2.758 44 D HA 0.233 4.873 4.640 -0.000 0.000 0.279 44 D C 0.584 176.929 176.300 0.074 0.000 1.111 44 D CA -0.539 53.502 54.000 0.069 0.000 1.109 44 D CB 2.300 43.137 40.800 0.061 0.000 1.428 44 D HN 0.353 nan 8.370 nan 0.000 0.586 45 D N 0.023 120.463 120.400 0.065 0.000 2.191 45 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 45 D C 0.087 176.433 176.300 0.076 0.000 1.003 45 D CA 1.436 55.473 54.000 0.062 0.000 0.867 45 D CB 0.323 41.157 40.800 0.058 0.000 0.926 45 D HN 0.116 nan 8.370 nan 0.000 0.450 46 K N 0.863 121.328 120.400 0.110 0.000 2.450 46 K HA 0.237 4.557 4.320 -0.000 0.000 0.257 46 K C -0.428 176.279 176.600 0.178 0.000 0.953 46 K CA -0.308 56.066 56.287 0.145 0.000 0.844 46 K CB 2.132 34.774 32.500 0.236 0.000 1.103 46 K HN -0.031 nan 8.250 nan 0.000 0.429 47 T N -0.537 114.105 114.554 0.148 0.000 2.882 47 T HA 0.692 5.042 4.350 -0.000 0.000 0.287 47 T C -0.030 174.796 174.700 0.210 0.000 0.992 47 T CA -0.800 61.394 62.100 0.156 0.000 1.076 47 T CB 1.638 70.575 68.868 0.116 0.000 0.961 47 T HN 0.512 nan 8.240 nan 0.000 0.490 48 A N 3.216 126.162 122.820 0.210 0.000 2.413 48 A HA 0.792 5.112 4.320 -0.000 0.000 0.307 48 A C -0.942 176.748 177.584 0.177 0.000 1.087 48 A CA -1.065 51.115 52.037 0.238 0.000 0.750 48 A CB 1.556 20.698 19.000 0.236 0.000 1.296 48 A HN 1.003 nan 8.150 nan 0.000 0.423 49 L N 2.641 123.970 121.223 0.177 0.000 2.342 49 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 49 L C -1.359 175.603 176.870 0.153 0.000 0.997 49 L CA -0.741 54.184 54.840 0.141 0.000 0.838 49 L CB 1.490 43.613 42.059 0.108 0.000 1.224 49 L HN 0.480 nan 8.230 nan 0.000 0.416 50 V N 5.028 125.039 119.914 0.163 0.000 2.389 50 V HA 0.288 4.408 4.120 -0.000 0.000 0.264 50 V C -0.206 175.975 176.094 0.144 0.000 1.049 50 V CA -0.377 62.030 62.300 0.179 0.000 0.932 50 V CB 0.544 32.498 31.823 0.218 0.000 1.011 50 V HN 0.864 nan 8.190 nan 0.000 0.475 51 D N 2.263 122.736 120.400 0.123 0.000 10.957 51 D HA -0.152 4.488 4.640 -0.000 0.000 0.361 51 D C 0.541 176.884 176.300 0.071 0.000 3.111 51 D CA 1.259 55.316 54.000 0.094 0.000 2.605 51 D CB 0.192 41.038 40.800 0.076 0.000 1.159 51 D HN 0.802 nan 8.370 nan 0.000 0.941 52 T N -2.836 111.768 114.554 0.083 0.000 2.624 52 T HA 0.721 5.071 4.350 -0.000 0.000 0.223 52 T C 0.376 175.111 174.700 0.057 0.000 0.992 52 T CA -0.211 61.922 62.100 0.056 0.000 1.111 52 T CB 0.851 69.760 68.868 0.067 0.000 2.611 52 T HN 0.383 nan 8.240 nan 0.000 0.489 53 V N -0.088 119.856 119.914 0.050 0.000 3.159 53 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 53 V C -1.532 174.561 176.094 -0.003 0.000 1.190 53 V CA -1.255 61.069 62.300 0.041 0.000 1.037 53 V CB 2.134 33.986 31.823 0.049 0.000 1.060 53 V HN 0.802 nan 8.190 nan 0.000 0.437 54 Y N 2.247 122.328 120.300 -0.365 0.000 2.632 54 Y HA 0.062 4.612 4.550 -0.000 0.000 0.329 54 Y C 1.605 177.465 175.900 -0.068 0.000 1.174 54 Y CA 0.477 58.318 58.100 -0.432 0.000 1.469 54 Y CB 0.489 38.230 38.460 -1.198 0.000 1.242 54 Y HN 0.865 nan 8.280 nan 0.000 0.540 55 E N 6.475 126.443 120.200 -0.387 0.000 2.119 55 E HA -0.260 4.090 4.350 -0.000 0.000 0.221 55 E C -0.946 175.497 176.600 -0.262 0.000 1.062 55 E CA 2.624 58.848 56.400 -0.293 0.000 0.894 55 E CB -1.350 28.181 29.700 -0.282 0.000 0.785 55 E HN 0.667 nan 8.360 nan 0.000 0.472 56 P HA -0.120 nan 4.420 nan 0.000 0.231 56 P C 0.282 177.347 177.300 -0.391 0.000 1.154 56 P CA 1.122 64.022 63.100 -0.334 0.000 0.762 56 P CB -0.374 31.126 31.700 -0.333 0.000 0.790 57 F N -1.348 118.555 119.950 -0.077 0.000 2.724 57 F HA 0.187 4.714 4.527 -0.000 0.000 0.310 57 F C 1.836 177.623 175.800 -0.020 0.000 1.107 57 F CA -0.490 57.519 58.000 0.016 0.000 1.218 57 F CB 0.040 39.117 39.000 0.127 0.000 1.042 57 F HN -0.148 nan 8.300 nan 0.000 0.540 58 K N 0.044 120.482 120.400 0.063 0.000 2.103 58 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 58 K C 1.171 177.774 176.600 0.006 0.000 1.048 58 K CA 1.925 58.222 56.287 0.017 0.000 0.930 58 K CB -0.242 32.243 32.500 -0.025 0.000 0.716 58 K HN 0.126 nan 8.250 nan 0.000 0.444 59 E N 1.464 121.660 120.200 -0.006 0.000 2.023 59 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 59 E C 2.117 178.722 176.600 0.008 0.000 1.003 59 E CA 1.389 57.782 56.400 -0.010 0.000 0.809 59 E CB -0.215 29.470 29.700 -0.025 0.000 0.755 59 E HN 0.309 nan 8.360 nan 0.000 0.449 60 E N 0.084 120.311 120.200 0.046 0.000 2.171 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 60 E C 2.036 178.630 176.600 -0.010 0.000 0.997 60 E CA 0.579 57.011 56.400 0.053 0.000 0.810 60 E CB -0.239 29.549 29.700 0.146 0.000 0.738 60 E HN 0.145 nan 8.360 nan 0.000 0.467 61 L N 0.997 122.213 121.223 -0.013 0.000 1.948 61 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 61 L C 2.284 179.112 176.870 -0.070 0.000 1.074 61 L CA 1.584 56.381 54.840 -0.072 0.000 0.753 61 L CB -0.945 41.086 42.059 -0.047 0.000 0.888 61 L HN 0.045 nan 8.230 nan 0.000 0.432 62 I N 0.112 120.657 120.570 -0.043 0.000 2.145 62 I HA -0.409 3.761 4.170 -0.000 0.000 0.244 62 I C 2.639 178.731 176.117 -0.042 0.000 1.075 62 I CA 1.604 62.880 61.300 -0.039 0.000 1.332 62 I CB -0.793 37.188 38.000 -0.030 0.000 1.033 62 I HN 0.495 nan 8.210 nan 0.000 0.410 63 A N 0.547 123.346 122.820 -0.035 0.000 1.892 63 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 63 A C 2.338 179.894 177.584 -0.048 0.000 1.188 63 A CA 1.943 53.961 52.037 -0.031 0.000 0.631 63 A CB -0.541 18.450 19.000 -0.015 0.000 0.822 63 A HN 0.360 nan 8.150 nan 0.000 0.447 64 K N -0.660 119.697 120.400 -0.071 0.000 2.097 64 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 64 K C 1.923 178.460 176.600 -0.106 0.000 1.050 64 K CA 1.091 57.318 56.287 -0.101 0.000 0.938 64 K CB -0.326 32.068 32.500 -0.178 0.000 0.718 64 K HN 0.479 nan 8.250 nan 0.000 0.442 65 L N 1.065 122.234 121.223 -0.090 0.000 1.994 65 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 65 L C 2.108 178.940 176.870 -0.063 0.000 1.071 65 L CA 1.507 56.305 54.840 -0.071 0.000 0.745 65 L CB -0.278 41.752 42.059 -0.049 0.000 0.892 65 L HN 0.124 nan 8.230 nan 0.000 0.431 66 K N -0.601 119.768 120.400 -0.052 0.000 2.362 66 K HA -0.211 4.109 4.320 -0.000 0.000 0.200 66 K C 1.964 178.531 176.600 -0.055 0.000 1.046 66 K CA 0.649 56.909 56.287 -0.044 0.000 0.952 66 K CB -0.019 32.461 32.500 -0.032 0.000 0.753 66 K HN 0.135 nan 8.250 nan 0.000 0.466 67 Q N 0.516 120.272 119.800 -0.073 0.000 2.369 67 Q HA -0.004 4.336 4.340 -0.000 0.000 0.206 67 Q C 1.510 177.430 176.000 -0.133 0.000 0.963 67 Q CA 0.903 56.655 55.803 -0.085 0.000 0.894 67 Q CB 0.313 29.003 28.738 -0.082 0.000 0.965 67 Q HN 0.194 nan 8.270 nan 0.000 0.475 68 I N -0.880 119.594 120.570 -0.160 0.000 2.810 68 I HA 0.087 4.257 4.170 -0.000 0.000 0.262 68 I C -0.078 175.974 176.117 -0.108 0.000 1.131 68 I CA 0.870 62.036 61.300 -0.223 0.000 1.453 68 I CB 0.053 37.888 38.000 -0.275 0.000 1.161 68 I HN -0.022 nan 8.210 nan 0.000 0.444 69 K N 0.796 121.158 120.400 -0.063 0.000 2.619 69 K HA 0.102 4.422 4.320 -0.000 0.000 0.251 69 K C 0.070 176.656 176.600 -0.023 0.000 0.987 69 K CA -0.396 55.874 56.287 -0.028 0.000 0.844 69 K CB 2.480 34.978 32.500 -0.004 0.000 1.237 69 K HN -0.205 nan 8.250 nan 0.000 0.447 70 D N 2.867 123.255 120.400 -0.019 0.000 2.605 70 D HA -0.143 4.497 4.640 -0.000 0.000 0.219 70 D C -1.591 174.701 176.300 -0.013 0.000 1.132 70 D CA 1.639 55.630 54.000 -0.016 0.000 0.968 70 D CB -0.474 40.320 40.800 -0.011 0.000 1.330 70 D HN 0.343 nan 8.370 nan 0.000 0.512 71 P HA 0.171 nan 4.420 nan 0.000 0.282 71 P C -0.957 176.340 177.300 -0.005 0.000 1.262 71 P CA -0.394 62.701 63.100 -0.008 0.000 0.773 71 P CB 1.513 33.210 31.700 -0.005 0.000 0.879 72 V N 5.264 125.174 119.914 -0.007 0.000 2.458 72 V HA -0.065 4.055 4.120 -0.000 0.000 0.287 72 V C 1.666 177.763 176.094 0.005 0.000 1.009 72 V CA 0.604 62.903 62.300 -0.002 0.000 1.091 72 V CB -0.142 31.678 31.823 -0.005 0.000 0.960 72 V HN 0.589 nan 8.190 nan 0.000 0.476 73 K N 3.147 123.555 120.400 0.014 0.000 1.986 73 K HA 0.110 4.430 4.320 -0.000 0.000 0.215 73 K C 0.074 176.686 176.600 0.020 0.000 1.033 73 K CA 0.316 56.613 56.287 0.016 0.000 0.962 73 K CB -0.114 32.401 32.500 0.025 0.000 0.755 73 K HN 0.370 nan 8.250 nan 0.000 0.444 74 L N 2.213 123.459 121.223 0.038 0.000 3.052 74 L HA -0.165 4.175 4.340 -0.000 0.000 0.652 74 L C 0.133 177.019 176.870 0.026 0.000 1.019 74 L CA 0.418 55.290 54.840 0.053 0.000 1.317 74 L CB -0.811 41.278 42.059 0.049 0.000 1.728 74 L HN 0.434 nan 8.230 nan 0.000 0.839 75 D N 1.579 121.982 120.400 0.006 0.000 2.277 75 D HA 0.054 4.694 4.640 -0.000 0.000 0.209 75 D C 0.184 176.321 176.300 -0.272 0.000 0.970 75 D CA 1.088 54.995 54.000 -0.156 0.000 0.874 75 D CB 0.267 40.939 40.800 -0.214 0.000 0.982 75 D HN 0.451 nan 8.370 nan 0.000 0.504 76 Y N -0.284 120.100 120.300 0.140 0.000 2.536 76 Y HA 0.504 5.054 4.550 -0.000 0.000 0.347 76 Y C -0.540 175.445 175.900 0.141 0.000 1.000 76 Y CA -1.100 57.093 58.100 0.154 0.000 1.051 76 Y CB 2.138 40.680 38.460 0.137 0.000 1.259 76 Y HN -0.291 nan 8.280 nan 0.000 0.468 77 L N 2.709 124.132 121.223 0.334 0.000 2.485 77 L HA 0.597 4.937 4.340 -0.000 0.000 0.260 77 L C -1.562 175.438 176.870 0.217 0.000 0.998 77 L CA -0.388 54.597 54.840 0.243 0.000 0.883 77 L CB 0.804 42.999 42.059 0.227 0.000 1.196 77 L HN 0.441 nan 8.230 nan 0.000 0.443 78 V N 4.631 124.670 119.914 0.209 0.000 2.686 78 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 78 V C 0.007 176.187 176.094 0.144 0.000 1.055 78 V CA -0.361 62.059 62.300 0.200 0.000 1.050 78 V CB 1.451 33.435 31.823 0.268 0.000 0.984 78 V HN 0.437 nan 8.190 nan 0.000 0.482 79 V N 4.539 124.516 119.914 0.106 0.000 2.380 79 V HA 0.250 4.370 4.120 -0.000 0.000 0.268 79 V C 0.414 176.568 176.094 0.100 0.000 1.008 79 V CA -0.543 61.790 62.300 0.056 0.000 0.823 79 V CB 0.831 32.611 31.823 -0.070 0.000 1.053 79 V HN 0.923 nan 8.190 nan 0.000 0.446 80 N N 1.483 120.275 118.700 0.153 0.000 2.396 80 N HA 0.003 4.743 4.740 -0.000 0.000 0.180 80 N C 0.381 176.040 175.510 0.249 0.000 1.028 80 N CA 0.856 54.025 53.050 0.198 0.000 0.893 80 N CB 0.070 38.685 38.487 0.212 0.000 0.967 80 N HN 0.754 nan 8.380 nan 0.000 0.440 81 H N -2.399 116.711 119.070 0.067 0.000 3.008 81 H HA 0.394 4.950 4.556 -0.000 0.000 0.354 81 H C 0.305 175.680 175.328 0.079 0.000 1.252 81 H CA -0.551 55.548 56.048 0.085 0.000 1.117 81 H CB 1.223 31.015 29.762 0.051 0.000 1.857 81 H HN -0.026 nan 8.280 nan 0.000 0.547 82 T N -1.808 112.613 114.554 -0.223 0.000 3.058 82 T HA 0.127 4.477 4.350 -0.000 0.000 0.247 82 T C 1.264 175.834 174.700 -0.216 0.000 0.987 82 T CA 0.358 62.373 62.100 -0.142 0.000 1.062 82 T CB 0.110 68.928 68.868 -0.082 0.000 1.048 82 T HN 0.536 nan 8.240 nan 0.000 0.468 83 E N 1.315 121.176 120.200 -0.565 0.000 3.019 83 E HA -0.433 3.917 4.350 -0.000 0.000 0.199 83 E C 1.335 177.838 176.600 -0.163 0.000 0.940 83 E CA 2.836 58.858 56.400 -0.630 0.000 1.749 83 E CB -1.089 28.273 29.700 -0.564 0.000 1.685 83 E HN 0.620 nan 8.360 nan 0.000 0.404 84 S N -1.709 113.976 115.700 -0.024 0.000 4.966 84 S HA -0.123 4.347 4.470 -0.000 0.000 0.077 84 S C 0.595 175.288 174.600 0.155 0.000 1.005 84 S CA 1.013 59.277 58.200 0.106 0.000 1.357 84 S CB -1.374 61.905 63.200 0.132 0.000 1.106 84 S HN 0.361 nan 8.310 nan 0.000 0.393 85 D N 0.765 121.204 120.400 0.065 0.000 2.351 85 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 85 D C 1.220 177.338 176.300 -0.304 0.000 0.968 85 D CA 1.225 55.159 54.000 -0.109 0.000 0.899 85 D CB -0.494 40.342 40.800 0.061 0.000 0.907 85 D HN 0.692 nan 8.370 nan 0.000 0.514 86 H N -0.471 118.687 119.070 0.147 0.000 3.017 86 H HA 0.452 5.008 4.556 -0.000 0.000 0.255 86 H C 1.268 176.631 175.328 0.059 0.000 0.990 86 H CA 0.675 56.782 56.048 0.099 0.000 1.205 86 H CB 0.854 30.699 29.762 0.139 0.000 1.460 86 H HN 0.283 nan 8.280 nan 0.000 0.478 87 A N 0.551 123.462 122.820 0.152 0.000 2.469 87 A HA 0.335 4.655 4.320 -0.000 0.000 0.245 87 A C 2.291 179.941 177.584 0.111 0.000 1.221 87 A CA 0.591 52.679 52.037 0.085 0.000 0.946 87 A CB -0.223 18.794 19.000 0.029 0.000 1.049 87 A HN 0.302 nan 8.150 nan 0.000 0.529 88 G N 0.336 109.223 108.800 0.145 0.000 2.475 88 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.220 88 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.220 88 G C 1.327 176.244 174.900 0.029 0.000 1.125 88 G CA 1.194 46.374 45.100 0.133 0.000 0.755 88 G HN 0.828 nan 8.290 nan 0.000 0.565 89 A N -0.347 122.476 122.820 0.005 0.000 2.278 89 A HA 0.435 4.755 4.320 -0.000 0.000 0.212 89 A C 1.666 179.229 177.584 -0.035 0.000 1.213 89 A CA 0.098 52.121 52.037 -0.023 0.000 0.840 89 A CB -0.344 18.651 19.000 -0.008 0.000 0.866 89 A HN 0.273 nan 8.150 nan 0.000 0.489 90 F N 2.604 122.385 119.950 -0.281 0.000 2.063 90 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 90 F C -0.341 175.262 175.800 -0.329 0.000 1.109 90 F CA 2.382 60.155 58.000 -0.377 0.000 1.212 90 F CB -1.030 37.557 39.000 -0.689 0.000 0.973 90 F HN 0.231 nan 8.300 nan 0.000 0.480 91 P HA -0.214 nan 4.420 nan 0.000 0.213 91 P C 1.629 178.779 177.300 -0.250 0.000 1.170 91 P CA 2.595 65.469 63.100 -0.377 0.000 0.898 91 P CB -0.507 31.089 31.700 -0.173 0.000 0.787 92 A N 0.332 123.061 122.820 -0.152 0.000 1.927 92 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 92 A C 2.369 179.887 177.584 -0.111 0.000 1.185 92 A CA 2.050 54.026 52.037 -0.103 0.000 0.639 92 A CB -1.514 17.444 19.000 -0.070 0.000 0.820 92 A HN 0.101 nan 8.150 nan 0.000 0.451 93 I N -0.971 119.521 120.570 -0.130 0.000 2.252 93 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 93 I C 2.501 178.536 176.117 -0.137 0.000 1.102 93 I CA 1.220 62.458 61.300 -0.103 0.000 1.385 93 I CB -1.054 36.913 38.000 -0.056 0.000 1.064 93 I HN 0.282 nan 8.210 nan 0.000 0.414 94 M N 0.097 119.541 119.600 -0.261 0.000 2.117 94 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 94 M C 2.165 178.389 176.300 -0.125 0.000 1.065 94 M CA 1.405 56.562 55.300 -0.238 0.000 1.114 94 M CB -1.308 31.038 32.600 -0.423 0.000 1.361 94 M HN 0.296 nan 8.290 nan 0.000 0.408 95 E N 0.078 120.204 120.200 -0.123 0.000 2.153 95 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 95 E C 2.038 178.607 176.600 -0.051 0.000 0.988 95 E CA 0.697 57.056 56.400 -0.070 0.000 0.811 95 E CB 0.096 29.759 29.700 -0.063 0.000 0.746 95 E HN 0.303 nan 8.360 nan 0.000 0.466 96 L N 0.178 121.367 121.223 -0.057 0.000 2.072 96 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 96 L C 0.457 177.310 176.870 -0.028 0.000 1.079 96 L CA 1.127 55.944 54.840 -0.039 0.000 0.752 96 L CB 0.018 42.053 42.059 -0.040 0.000 0.906 96 L HN 0.254 nan 8.230 nan 0.000 0.436 97 C N 0.410 119.693 119.300 -0.029 0.000 3.328 97 C HA 0.278 4.738 4.460 -0.000 0.000 0.230 97 C C -1.110 173.876 174.990 -0.007 0.000 1.232 97 C CA -0.866 58.145 59.018 -0.012 0.000 1.431 97 C CB 0.534 28.275 27.740 0.000 0.000 1.818 97 C HN 0.216 nan 8.230 nan 0.000 0.484 98 P HA -0.175 nan 4.420 nan 0.000 0.216 98 P C 1.045 178.368 177.300 0.038 0.000 1.157 98 P CA 1.717 64.823 63.100 0.010 0.000 0.880 98 P CB 0.202 31.905 31.700 0.006 0.000 0.791 99 D N -1.031 119.383 120.400 0.022 0.000 2.363 99 D HA 0.072 4.712 4.640 -0.000 0.000 0.226 99 D C 0.783 177.104 176.300 0.035 0.000 1.020 99 D CA 0.280 54.291 54.000 0.019 0.000 0.892 99 D CB -0.460 40.333 40.800 -0.012 0.000 0.900 99 D HN 0.117 nan 8.370 nan 0.000 0.531 100 A N 0.728 123.583 122.820 0.057 0.000 2.587 100 A HA -0.090 4.230 4.320 -0.000 0.000 0.233 100 A C 0.097 177.803 177.584 0.203 0.000 1.049 100 A CA 0.392 52.484 52.037 0.092 0.000 0.754 100 A CB -0.246 18.809 19.000 0.092 0.000 0.977 100 A HN 0.338 nan 8.150 nan 0.000 0.509 101 H N 1.780 120.896 119.070 0.075 0.000 2.552 101 H HA 0.456 5.012 4.556 -0.000 0.000 0.311 101 H C -0.856 174.661 175.328 0.315 0.000 1.071 101 H CA -0.839 55.315 56.048 0.178 0.000 1.307 101 H CB 0.886 30.698 29.762 0.084 0.000 1.416 101 H HN 0.408 nan 8.280 nan 0.000 0.464 102 V N 7.724 127.933 119.914 0.492 0.000 2.432 102 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 102 V C 0.092 176.282 176.094 0.161 0.000 1.046 102 V CA -0.389 62.116 62.300 0.341 0.000 0.945 102 V CB 0.882 32.975 31.823 0.450 0.000 0.992 102 V HN 0.570 nan 8.190 nan 0.000 0.471 103 L N 6.295 127.555 121.223 0.062 0.000 2.313 103 L HA 0.848 5.188 4.340 -0.000 0.000 0.283 103 L C -0.197 176.610 176.870 -0.105 0.000 1.013 103 L CA -0.362 54.416 54.840 -0.103 0.000 0.816 103 L CB 1.377 43.324 42.059 -0.188 0.000 1.236 103 L HN 0.888 nan 8.230 nan 0.000 0.419 104 C N -0.407 118.822 119.300 -0.119 0.000 3.295 104 C HA 0.678 5.138 4.460 -0.000 0.000 0.341 104 C C 0.538 175.491 174.990 -0.061 0.000 1.418 104 C CA -0.532 58.443 59.018 -0.071 0.000 1.240 104 C CB 1.403 29.166 27.740 0.038 0.000 1.562 104 C HN 0.909 nan 8.230 nan 0.000 0.457 105 T N -0.588 113.957 114.554 -0.014 0.000 2.726 105 T HA 0.253 4.603 4.350 -0.000 0.000 0.294 105 T C 0.820 175.556 174.700 0.060 0.000 1.013 105 T CA 0.399 62.502 62.100 0.004 0.000 0.996 105 T CB 0.507 69.388 68.868 0.022 0.000 1.016 105 T HN 0.850 nan 8.240 nan 0.000 0.529 106 Q N 0.236 120.071 119.800 0.058 0.000 1.990 106 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 106 Q C 2.592 178.664 176.000 0.121 0.000 0.980 106 Q CA 1.620 57.484 55.803 0.102 0.000 0.832 106 Q CB -0.385 28.395 28.738 0.070 0.000 0.897 106 Q HN 0.698 nan 8.270 nan 0.000 0.427 107 R N 0.019 120.556 120.500 0.062 0.000 2.159 107 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 107 R C 2.166 178.486 176.300 0.034 0.000 1.131 107 R CA 1.071 57.188 56.100 0.029 0.000 0.982 107 R CB -0.266 30.032 30.300 -0.004 0.000 0.868 107 R HN 0.223 nan 8.270 nan 0.000 0.453 108 A N 0.582 123.442 122.820 0.067 0.000 1.873 108 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 108 A C 1.905 179.523 177.584 0.057 0.000 1.186 108 A CA 1.045 53.119 52.037 0.060 0.000 0.616 108 A CB -0.596 18.447 19.000 0.071 0.000 0.823 108 A HN 0.377 nan 8.150 nan 0.000 0.442 109 F N 1.573 121.505 119.950 -0.031 0.000 2.134 109 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 109 F C 1.797 177.586 175.800 -0.019 0.000 1.097 109 F CA 2.045 60.019 58.000 -0.043 0.000 1.264 109 F CB -0.255 38.667 39.000 -0.131 0.000 1.001 109 F HN 0.267 nan 8.300 nan 0.000 0.479 110 D N -0.617 119.686 120.400 -0.161 0.000 2.117 110 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 110 D C 2.482 178.670 176.300 -0.187 0.000 0.987 110 D CA 1.598 55.459 54.000 -0.231 0.000 0.829 110 D CB -0.669 40.090 40.800 -0.069 0.000 0.961 110 D HN 0.347 nan 8.370 nan 0.000 0.460 111 S N 0.183 115.830 115.700 -0.088 0.000 2.356 111 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 111 S C 1.909 176.546 174.600 0.061 0.000 1.032 111 S CA 0.409 58.616 58.200 0.011 0.000 1.005 111 S CB -0.251 62.950 63.200 0.003 0.000 0.867 111 S HN 0.043 nan 8.310 nan 0.000 0.449 112 L N 1.798 123.002 121.223 -0.032 0.000 2.127 112 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 112 L C 2.290 179.234 176.870 0.122 0.000 1.089 112 L CA 1.809 56.666 54.840 0.028 0.000 0.757 112 L CB -0.619 41.347 42.059 -0.155 0.000 0.899 112 L HN 0.253 nan 8.230 nan 0.000 0.434 113 K N -1.754 118.582 120.400 -0.106 0.000 2.228 113 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 113 K C 1.901 178.448 176.600 -0.088 0.000 1.051 113 K CA 0.847 57.065 56.287 -0.115 0.000 0.960 113 K CB 0.069 32.335 32.500 -0.389 0.000 0.743 113 K HN 0.382 nan 8.250 nan 0.000 0.458 114 A N -0.308 122.440 122.820 -0.120 0.000 1.943 114 A HA -0.049 4.271 4.320 -0.000 0.000 0.213 114 A C 1.242 178.627 177.584 -0.332 0.000 1.181 114 A CA 0.898 52.808 52.037 -0.211 0.000 0.653 114 A CB -0.370 18.482 19.000 -0.247 0.000 0.833 114 A HN 0.276 nan 8.150 nan 0.000 0.451 115 H N -2.932 115.939 119.070 -0.333 0.000 2.551 115 H HA 0.191 4.747 4.556 -0.000 0.000 0.266 115 H C 0.676 175.427 175.328 -0.962 0.000 0.977 115 H CA 1.304 56.964 56.048 -0.646 0.000 1.163 115 H CB 0.125 29.386 29.762 -0.834 0.000 1.381 115 H HN 0.645 nan 8.280 nan 0.000 0.581 116 Y N -1.422 118.922 120.300 0.073 0.000 3.087 116 Y HA 0.094 4.644 4.550 -0.000 0.000 0.227 116 Y C 1.170 177.048 175.900 -0.037 0.000 1.015 116 Y CA 0.407 58.548 58.100 0.070 0.000 1.399 116 Y CB -0.051 38.539 38.460 0.216 0.000 1.483 116 Y HN 0.098 nan 8.280 nan 0.000 0.420 117 S N 0.726 116.520 115.700 0.158 0.000 3.269 117 S HA -0.403 4.067 4.470 -0.000 0.000 0.639 117 S C 0.308 174.984 174.600 0.125 0.000 2.714 117 S CA 1.117 59.346 58.200 0.048 0.000 2.894 117 S CB -1.244 61.849 63.200 -0.180 0.000 0.329 117 S HN 0.828 nan 8.310 nan 0.000 1.793 118 H N -1.983 117.158 119.070 0.118 0.000 3.888 118 H HA -0.177 4.379 4.556 -0.000 0.000 0.200 118 H C -0.002 175.395 175.328 0.115 0.000 0.974 118 H CA 0.985 57.090 56.048 0.096 0.000 1.220 118 H CB -1.046 28.764 29.762 0.080 0.000 1.120 118 H HN 0.554 nan 8.280 nan 0.000 0.335 119 I N 3.014 123.757 120.570 0.288 0.000 2.328 119 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 119 I C 0.249 176.583 176.117 0.362 0.000 1.012 119 I CA -0.282 61.176 61.300 0.264 0.000 1.195 119 I CB 1.064 39.191 38.000 0.212 0.000 1.350 119 I HN 0.081 nan 8.210 nan 0.000 0.464 120 D N 8.057 128.600 120.400 0.238 0.000 2.255 120 D HA 0.581 5.221 4.640 -0.000 0.000 0.249 120 D C -0.516 175.965 176.300 0.302 0.000 1.078 120 D CA 0.371 54.469 54.000 0.164 0.000 0.896 120 D CB 1.667 42.520 40.800 0.087 0.000 1.194 120 D HN 0.361 nan 8.370 nan 0.000 0.429 121 F N -1.406 118.649 119.950 0.175 0.000 2.725 121 F HA 0.295 4.822 4.527 -0.000 0.000 0.311 121 F C -1.008 174.969 175.800 0.295 0.000 1.121 121 F CA -1.291 56.828 58.000 0.199 0.000 0.978 121 F CB 0.763 39.895 39.000 0.220 0.000 1.274 121 F HN -0.067 nan 8.300 nan 0.000 0.440 122 N N 2.155 121.072 118.700 0.362 0.000 2.520 122 N HA 0.355 5.095 4.740 -0.000 0.000 0.273 122 N C -0.974 174.906 175.510 0.618 0.000 1.155 122 N CA 0.063 53.264 53.050 0.251 0.000 0.967 122 N CB 1.362 39.847 38.487 -0.003 0.000 1.092 122 N HN 0.861 nan 8.380 nan 0.000 0.457 123 Y N -1.472 119.042 120.300 0.357 0.000 2.944 123 Y HA 0.714 5.264 4.550 -0.000 0.000 0.312 123 Y C -0.164 175.915 175.900 0.299 0.000 1.417 123 Y CA -0.993 57.341 58.100 0.390 0.000 1.105 123 Y CB 1.291 39.916 38.460 0.275 0.000 1.364 123 Y HN 0.325 nan 8.280 nan 0.000 0.540 124 T N 1.472 116.184 114.554 0.264 0.000 4.001 124 T HA 0.232 4.582 4.350 -0.000 0.000 0.230 124 T C -1.765 172.960 174.700 0.042 0.000 0.576 124 T CA -0.562 61.569 62.100 0.050 0.000 0.893 124 T CB -0.725 68.152 68.868 0.015 0.000 1.284 124 T HN 0.649 nan 8.240 nan 0.000 0.491 125 I N 4.214 124.837 120.570 0.089 0.000 2.919 125 I HA 0.083 4.253 4.170 -0.000 0.000 0.299 125 I C 0.801 176.877 176.117 -0.068 0.000 1.221 125 I CA 0.653 61.963 61.300 0.016 0.000 1.424 125 I CB 0.289 38.305 38.000 0.028 0.000 1.358 125 I HN 0.428 nan 8.210 nan 0.000 0.551 126 V N 7.935 127.755 119.914 -0.156 0.000 2.716 126 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 126 V C 0.331 176.339 176.094 -0.144 0.000 1.053 126 V CA -0.771 61.376 62.300 -0.256 0.000 0.984 126 V CB 1.840 33.250 31.823 -0.689 0.000 1.021 126 V HN 0.641 nan 8.190 nan 0.000 0.467 127 K N 0.583 120.935 120.400 -0.081 0.000 2.443 127 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 127 K C -0.503 176.116 176.600 0.031 0.000 0.972 127 K CA -0.659 55.616 56.287 -0.020 0.000 0.833 127 K CB 1.946 34.443 32.500 -0.006 0.000 1.317 127 K HN 0.709 nan 8.250 nan 0.000 0.441 128 T N 0.139 114.710 114.554 0.029 0.000 2.778 128 T HA 0.199 4.549 4.350 -0.000 0.000 0.282 128 T C 0.996 175.730 174.700 0.056 0.000 0.983 128 T CA 1.920 64.048 62.100 0.047 0.000 1.193 128 T CB -0.542 68.326 68.868 -0.000 0.000 0.938 128 T HN 0.820 nan 8.240 nan 0.000 0.523 129 G N 3.519 112.375 108.800 0.093 0.000 2.307 129 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.210 129 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.210 129 G C 0.539 175.504 174.900 0.108 0.000 1.005 129 G CA 0.487 45.633 45.100 0.076 0.000 0.634 129 G HN 1.376 nan 8.290 nan 0.000 0.496 130 T N -1.076 113.565 114.554 0.145 0.000 2.595 130 T HA 0.476 4.826 4.350 -0.000 0.000 0.339 130 T C 0.368 175.204 174.700 0.226 0.000 1.059 130 T CA 1.181 63.378 62.100 0.162 0.000 1.035 130 T CB 1.584 70.534 68.868 0.137 0.000 1.003 130 T HN 1.846 nan 8.240 nan 0.000 0.540 131 S N -0.540 115.277 115.700 0.195 0.000 2.582 131 S HA 0.485 4.955 4.470 -0.000 0.000 0.287 131 S C -1.412 173.248 174.600 0.100 0.000 1.146 131 S CA -0.887 57.396 58.200 0.139 0.000 0.941 131 S CB 0.923 64.161 63.200 0.064 0.000 1.115 131 S HN 0.807 nan 8.310 nan 0.000 0.458 132 V N 3.354 123.308 119.914 0.067 0.000 2.715 132 V HA 0.776 4.896 4.120 -0.000 0.000 0.310 132 V C 0.407 176.459 176.094 -0.071 0.000 1.054 132 V CA -0.609 61.676 62.300 -0.026 0.000 0.928 132 V CB 1.979 33.698 31.823 -0.172 0.000 1.007 132 V HN 0.857 nan 8.190 nan 0.000 0.437 133 S N 2.465 118.151 115.700 -0.024 0.000 2.593 133 S HA 0.704 5.174 4.470 -0.000 0.000 0.297 133 S C 0.177 174.807 174.600 0.050 0.000 1.112 133 S CA -0.565 57.637 58.200 0.003 0.000 1.043 133 S CB 1.186 64.406 63.200 0.033 0.000 1.054 133 S HN 0.589 nan 8.310 nan 0.000 0.516 134 L N 2.854 124.110 121.223 0.055 0.000 3.086 134 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 134 L C 1.245 178.168 176.870 0.088 0.000 1.184 134 L CA 0.170 55.081 54.840 0.117 0.000 1.002 134 L CB 0.146 42.261 42.059 0.094 0.000 1.383 134 L HN 0.962 nan 8.230 nan 0.000 0.582 135 G N 0.681 109.515 108.800 0.057 0.000 2.039 135 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.207 135 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.207 135 G C 0.494 175.407 174.900 0.021 0.000 1.133 135 G CA -0.094 45.032 45.100 0.043 0.000 1.296 135 G HN 0.008 nan 8.290 nan 0.000 0.459 136 K N 0.869 121.277 120.400 0.015 0.000 2.288 136 K HA 0.135 4.455 4.320 -0.000 0.000 0.201 136 K C 0.999 177.590 176.600 -0.016 0.000 1.048 136 K CA 0.751 57.038 56.287 -0.000 0.000 0.956 136 K CB 0.115 32.615 32.500 -0.001 0.000 0.746 136 K HN 0.274 nan 8.250 nan 0.000 0.461 137 R N 0.227 120.716 120.500 -0.017 0.000 2.744 137 R HA 0.216 4.556 4.340 -0.000 0.000 0.279 137 R C -0.594 175.678 176.300 -0.045 0.000 0.977 137 R CA -0.429 55.645 56.100 -0.044 0.000 0.906 137 R CB 2.140 32.406 30.300 -0.056 0.000 1.197 137 R HN 0.023 nan 8.270 nan 0.000 0.463 138 S N 1.485 117.140 115.700 -0.075 0.000 2.806 138 S HA 0.791 5.261 4.470 -0.000 0.000 0.315 138 S C -1.012 173.495 174.600 -0.154 0.000 1.127 138 S CA -0.900 57.247 58.200 -0.088 0.000 0.918 138 S CB 1.189 64.351 63.200 -0.063 0.000 1.240 138 S HN 0.377 nan 8.310 nan 0.000 0.552 139 L N -0.601 120.498 121.223 -0.208 0.000 2.573 139 L HA 0.577 4.917 4.340 -0.000 0.000 0.260 139 L C -0.058 176.467 176.870 -0.574 0.000 0.997 139 L CA -0.663 53.956 54.840 -0.368 0.000 0.890 139 L CB 0.526 42.351 42.059 -0.390 0.000 1.179 139 L HN 0.861 nan 8.230 nan 0.000 0.439 140 T N -0.999 113.336 114.554 -0.365 0.000 2.882 140 T HA 0.777 5.127 4.350 -0.000 0.000 0.287 140 T C -0.102 174.330 174.700 -0.445 0.000 1.014 140 T CA -0.010 61.949 62.100 -0.235 0.000 1.049 140 T CB 0.821 69.698 68.868 0.015 0.000 1.001 140 T HN 0.279 nan 8.240 nan 0.000 0.525 141 F N -0.070 119.922 119.950 0.069 0.000 2.618 141 F HA 0.741 5.268 4.527 -0.000 0.000 0.332 141 F C -0.007 175.819 175.800 0.043 0.000 1.061 141 F CA -1.471 56.572 58.000 0.072 0.000 0.974 141 F CB 1.889 40.915 39.000 0.044 0.000 1.310 141 F HN 0.460 nan 8.300 nan 0.000 0.491 142 I N 0.852 121.562 120.570 0.234 0.000 2.560 142 I HA 0.181 4.351 4.170 -0.000 0.000 0.283 142 I C -0.914 175.161 176.117 -0.071 0.000 1.115 142 I CA -0.616 60.709 61.300 0.041 0.000 1.066 142 I CB 1.714 39.698 38.000 -0.027 0.000 1.221 142 I HN 0.556 nan 8.210 nan 0.000 0.450 143 E N 4.523 124.685 120.200 -0.063 0.000 2.442 143 E HA 0.263 4.613 4.350 -0.000 0.000 0.262 143 E C 0.273 176.730 176.600 -0.239 0.000 1.004 143 E CA 0.017 56.359 56.400 -0.098 0.000 0.928 143 E CB 0.965 30.630 29.700 -0.058 0.000 0.937 143 E HN 0.701 nan 8.360 nan 0.000 0.446 144 A N 4.423 127.096 122.820 -0.245 0.000 3.176 144 A HA 0.311 4.631 4.320 -0.000 0.000 0.265 144 A C -2.476 175.018 177.584 -0.151 0.000 0.936 144 A CA -1.271 50.563 52.037 -0.337 0.000 1.033 144 A CB 0.220 18.826 19.000 -0.656 0.000 1.158 144 A HN 0.337 nan 8.150 nan 0.000 0.485 145 P HA -0.026 nan 4.420 nan 0.000 0.264 145 P C 0.856 178.078 177.300 -0.131 0.000 1.173 145 P CA 0.674 63.725 63.100 -0.081 0.000 0.761 145 P CB 0.184 31.845 31.700 -0.065 0.000 0.794 146 M N -0.636 118.864 119.600 -0.168 0.000 2.778 146 M HA -0.207 4.273 4.480 -0.000 0.000 0.158 146 M C -0.040 175.858 176.300 -0.670 0.000 0.672 146 M CA 0.711 55.769 55.300 -0.403 0.000 0.559 146 M CB -2.218 30.170 32.600 -0.353 0.000 2.047 146 M HN 0.256 nan 8.290 nan 0.000 0.390 147 L N 0.460 121.508 121.223 -0.292 0.000 2.391 147 L HA 0.213 4.553 4.340 -0.000 0.000 0.249 147 L C 1.136 177.977 176.870 -0.049 0.000 1.308 147 L CA 1.353 56.091 54.840 -0.170 0.000 1.209 147 L CB -0.843 41.219 42.059 0.006 0.000 1.401 147 L HN 0.520 nan 8.230 nan 0.000 0.416 148 H N 0.169 119.000 119.070 -0.398 0.000 4.668 148 H HA -0.194 4.362 4.556 -0.000 0.000 0.075 148 H C -0.879 174.547 175.328 0.164 0.000 0.624 148 H CA 1.239 57.233 56.048 -0.090 0.000 0.916 148 H CB -0.946 28.783 29.762 -0.054 0.000 0.409 148 H HN 0.255 nan 8.280 nan 0.000 0.811 149 W N 0.685 121.836 121.300 -0.249 0.000 2.992 149 W HA 0.534 5.194 4.660 -0.000 0.000 0.342 149 W C -1.647 174.796 176.519 -0.127 0.000 1.176 149 W CA -1.553 55.674 57.345 -0.197 0.000 1.118 149 W CB 0.519 29.944 29.460 -0.059 0.000 1.457 149 W HN 0.036 nan 8.180 nan 0.000 0.573 150 P HA -0.135 nan 4.420 nan 0.000 0.216 150 P C 1.126 178.449 177.300 0.038 0.000 1.153 150 P CA 2.074 65.156 63.100 -0.031 0.000 0.844 150 P CB 0.245 31.877 31.700 -0.114 0.000 0.787 151 D N -1.263 119.200 120.400 0.105 0.000 2.371 151 D HA -0.025 4.615 4.640 -0.000 0.000 0.221 151 D C 0.204 176.619 176.300 0.192 0.000 0.986 151 D CA 0.396 54.474 54.000 0.131 0.000 0.899 151 D CB -0.706 40.175 40.800 0.136 0.000 0.902 151 D HN 0.020 nan 8.370 nan 0.000 0.530 152 S N 0.311 116.161 115.700 0.250 0.000 2.558 152 S HA 0.306 4.776 4.470 -0.000 0.000 0.287 152 S C 0.489 175.156 174.600 0.112 0.000 1.321 152 S CA 0.087 58.419 58.200 0.220 0.000 1.048 152 S CB 0.326 63.617 63.200 0.151 0.000 0.844 152 S HN 0.549 nan 8.310 nan 0.000 0.512 153 M N 0.814 120.510 119.600 0.160 0.000 2.895 153 M HA 0.633 5.113 4.480 -0.000 0.000 0.271 153 M C -2.167 174.385 176.300 0.420 0.000 1.174 153 M CA -0.836 54.532 55.300 0.114 0.000 0.816 153 M CB 1.065 33.742 32.600 0.128 0.000 1.647 153 M HN 0.345 nan 8.290 nan 0.000 0.506 154 F N -0.040 119.996 119.950 0.142 0.000 2.557 154 F HA 0.861 5.388 4.527 -0.000 0.000 0.336 154 F C -0.119 175.787 175.800 0.176 0.000 1.058 154 F CA -1.197 56.885 58.000 0.137 0.000 0.988 154 F CB 2.113 41.181 39.000 0.113 0.000 1.275 154 F HN 0.636 nan 8.300 nan 0.000 0.488 155 T N 1.080 115.821 114.554 0.312 0.000 2.881 155 T HA 0.324 4.674 4.350 -0.000 0.000 0.291 155 T C -1.911 172.828 174.700 0.064 0.000 0.990 155 T CA -0.405 61.749 62.100 0.090 0.000 0.976 155 T CB 0.825 69.725 68.868 0.053 0.000 0.970 155 T HN 0.380 nan 8.240 nan 0.000 0.438 156 Y N 3.316 123.515 120.300 -0.170 0.000 2.328 156 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 156 Y C -0.718 175.075 175.900 -0.178 0.000 0.960 156 Y CA -1.091 56.932 58.100 -0.129 0.000 1.134 156 Y CB 1.116 39.535 38.460 -0.068 0.000 1.166 156 Y HN 0.382 nan 8.280 nan 0.000 0.464 157 V N 10.167 129.728 119.914 -0.587 0.000 2.218 157 V HA 0.179 4.299 4.120 -0.000 0.000 0.261 157 V C -1.534 174.127 176.094 -0.721 0.000 1.142 157 V CA -1.357 60.645 62.300 -0.496 0.000 0.965 157 V CB 0.557 32.186 31.823 -0.323 0.000 1.190 157 V HN 0.759 nan 8.190 nan 0.000 0.478 158 P HA -0.221 nan 4.420 nan 0.000 0.216 158 P C 1.188 178.327 177.300 -0.267 0.000 1.154 158 P CA 1.481 64.294 63.100 -0.478 0.000 0.865 158 P CB 0.565 32.228 31.700 -0.062 0.000 0.789 159 E N -0.126 119.955 120.200 -0.198 0.000 2.233 159 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 159 E C 1.597 178.115 176.600 -0.137 0.000 1.004 159 E CA 1.211 57.533 56.400 -0.131 0.000 0.819 159 E CB -0.486 29.150 29.700 -0.107 0.000 0.738 159 E HN 0.447 nan 8.360 nan 0.000 0.478 160 E N -1.667 118.417 120.200 -0.193 0.000 2.630 160 E HA 0.346 4.696 4.350 -0.000 0.000 0.218 160 E C 0.175 176.665 176.600 -0.182 0.000 0.977 160 E CA 0.322 56.623 56.400 -0.164 0.000 1.038 160 E CB 0.948 30.555 29.700 -0.156 0.000 1.051 160 E HN 0.153 nan 8.360 nan 0.000 0.487 161 A N 1.224 123.892 122.820 -0.254 0.000 2.832 161 A HA -0.223 4.097 4.320 -0.000 0.000 0.280 161 A C 0.301 177.768 177.584 -0.195 0.000 1.464 161 A CA 0.649 52.568 52.037 -0.197 0.000 0.804 161 A CB -2.284 16.690 19.000 -0.043 0.000 1.020 161 A HN 0.357 nan 8.150 nan 0.000 0.563 162 L N -0.453 120.569 121.223 -0.335 0.000 2.292 162 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 162 L C -0.206 176.545 176.870 -0.198 0.000 1.065 162 L CA -0.937 53.765 54.840 -0.230 0.000 0.806 162 L CB 1.207 43.129 42.059 -0.229 0.000 1.175 162 L HN 0.505 nan 8.230 nan 0.000 0.431 163 L N 5.841 127.025 121.223 -0.065 0.000 2.341 163 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 163 L C -1.125 175.684 176.870 -0.103 0.000 1.005 163 L CA -0.166 54.690 54.840 0.026 0.000 0.818 163 L CB 1.639 43.733 42.059 0.057 0.000 1.259 163 L HN 0.471 nan 8.230 nan 0.000 0.418 164 L N 7.539 128.716 121.223 -0.076 0.000 2.408 164 L HA 0.438 4.778 4.340 -0.000 0.000 0.257 164 L C -1.840 174.987 176.870 -0.072 0.000 1.053 164 L CA -1.083 53.692 54.840 -0.108 0.000 0.922 164 L CB 1.366 43.379 42.059 -0.076 0.000 1.261 164 L HN 0.504 nan 8.230 nan 0.000 0.458 165 P HA 0.006 nan 4.420 nan 0.000 0.255 165 P C 0.530 177.698 177.300 -0.220 0.000 1.248 165 P CA 0.320 63.064 63.100 -0.594 0.000 0.807 165 P CB 0.670 31.842 31.700 -0.879 0.000 1.150 166 N N 0.647 119.303 118.700 -0.074 0.000 1.245 166 N HA -0.215 4.525 4.740 -0.000 0.000 0.143 166 N C 0.902 176.360 175.510 -0.085 0.000 0.849 166 N CA 2.028 55.017 53.050 -0.101 0.000 0.956 166 N CB -1.766 36.665 38.487 -0.094 0.000 1.198 166 N HN -0.194 nan 8.380 nan 0.000 0.541 167 D N -0.001 120.350 120.400 -0.081 0.000 2.149 167 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 167 D C 0.599 177.037 176.300 0.229 0.000 1.001 167 D CA 1.670 55.754 54.000 0.140 0.000 0.849 167 D CB -0.805 40.066 40.800 0.119 0.000 0.939 167 D HN 0.652 nan 8.370 nan 0.000 0.449 168 A N -0.473 122.391 122.820 0.073 0.000 2.477 168 A HA 0.237 4.557 4.320 -0.000 0.000 0.246 168 A C -0.019 177.554 177.584 -0.019 0.000 1.078 168 A CA -0.176 51.843 52.037 -0.030 0.000 0.770 168 A CB -0.191 18.662 19.000 -0.244 0.000 1.011 168 A HN 0.247 nan 8.150 nan 0.000 0.494 169 F N -0.571 119.504 119.950 0.208 0.000 2.699 169 F HA -0.191 4.336 4.527 -0.000 0.000 0.343 169 F C 1.189 177.219 175.800 0.383 0.000 0.633 169 F CA 0.899 58.923 58.000 0.040 0.000 1.365 169 F CB -1.678 37.163 39.000 -0.264 0.000 1.795 169 F HN 0.931 nan 8.300 nan 0.000 0.304 170 G N -0.691 108.355 108.800 0.410 0.000 2.531 170 G HA2 0.688 4.648 3.960 -0.000 0.000 0.313 170 G HA3 0.688 4.648 3.960 -0.000 0.000 0.313 170 G C -0.638 174.174 174.900 -0.148 0.000 1.238 170 G CA -0.380 44.777 45.100 0.095 0.000 0.994 170 G HN 0.128 nan 8.290 nan 0.000 0.493 171 Q N -1.069 118.487 119.800 -0.407 0.000 2.377 171 Q HA 0.335 4.675 4.340 -0.000 0.000 0.279 171 Q C -1.364 174.265 176.000 -0.619 0.000 1.049 171 Q CA -0.834 54.694 55.803 -0.458 0.000 0.825 171 Q CB 1.688 30.363 28.738 -0.103 0.000 1.401 171 Q HN 0.526 nan 8.270 nan 0.000 0.404 172 H N 2.078 120.821 119.070 -0.545 0.000 3.014 172 H HA 0.447 5.003 4.556 -0.000 0.000 0.266 172 H C -0.584 174.528 175.328 -0.359 0.000 1.455 172 H CA 0.039 55.744 56.048 -0.572 0.000 1.402 172 H CB -0.422 28.942 29.762 -0.663 0.000 1.626 172 H HN 0.466 nan 8.280 nan 0.000 0.520 173 I N 0.949 121.358 120.570 -0.268 0.000 2.619 173 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 173 I C -0.145 175.730 176.117 -0.402 0.000 1.100 173 I CA -1.213 59.928 61.300 -0.264 0.000 1.043 173 I CB 2.250 40.117 38.000 -0.221 0.000 1.239 173 I HN 0.300 nan 8.210 nan 0.000 0.420 174 A N 3.908 126.455 122.820 -0.455 0.000 2.260 174 A HA 0.870 5.190 4.320 -0.000 0.000 0.314 174 A C -0.147 176.908 177.584 -0.881 0.000 1.257 174 A CA -0.339 51.191 52.037 -0.845 0.000 0.871 174 A CB 0.562 18.993 19.000 -0.949 0.000 1.166 174 A HN 0.790 nan 8.150 nan 0.000 0.522 175 T N -1.273 112.767 114.554 -0.857 0.000 2.932 175 T HA 0.441 4.791 4.350 -0.000 0.000 0.318 175 T C 0.615 175.238 174.700 -0.129 0.000 1.265 175 T CA 0.088 62.001 62.100 -0.313 0.000 1.036 175 T CB 1.184 69.930 68.868 -0.204 0.000 1.209 175 T HN 1.119 nan 8.240 nan 0.000 0.484 176 S N 0.529 116.379 115.700 0.250 0.000 2.561 176 S HA 0.183 4.653 4.470 -0.000 0.000 0.225 176 S C 0.658 175.248 174.600 -0.016 0.000 0.977 176 S CA -0.146 58.173 58.200 0.199 0.000 0.926 176 S CB -0.152 63.191 63.200 0.237 0.000 0.769 176 S HN 0.674 nan 8.310 nan 0.000 0.533 177 V N 1.900 121.764 119.914 -0.084 0.000 2.716 177 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 177 V C 0.890 176.786 176.094 -0.331 0.000 1.053 177 V CA -0.803 61.414 62.300 -0.137 0.000 0.984 177 V CB 1.757 33.536 31.823 -0.074 0.000 1.021 177 V HN 0.315 nan 8.190 nan 0.000 0.467 178 R N 2.092 122.349 120.500 -0.404 0.000 2.287 178 R HA 0.250 4.590 4.340 -0.000 0.000 0.197 178 R C -0.461 175.267 176.300 -0.953 0.000 0.900 178 R CA 0.407 56.011 56.100 -0.827 0.000 1.052 178 R CB 0.361 29.968 30.300 -1.154 0.000 1.117 178 R HN 0.519 nan 8.270 nan 0.000 0.568 179 F N 1.589 121.393 119.950 -0.244 0.000 2.470 179 F HA 0.140 4.667 4.527 -0.000 0.000 0.329 179 F C 1.486 177.152 175.800 -0.224 0.000 1.072 179 F CA -1.264 56.603 58.000 -0.221 0.000 0.989 179 F CB 0.874 39.788 39.000 -0.143 0.000 1.193 179 F HN -0.067 nan 8.300 nan 0.000 0.481 180 D N -0.061 120.286 120.400 -0.089 0.000 2.265 180 D HA -0.224 4.416 4.640 -0.000 0.000 0.208 180 D C 1.022 177.313 176.300 -0.015 0.000 0.977 180 D CA 1.514 55.429 54.000 -0.140 0.000 0.871 180 D CB -0.675 40.039 40.800 -0.143 0.000 0.925 180 D HN 0.716 nan 8.370 nan 0.000 0.485 181 D N -0.065 120.358 120.400 0.038 0.000 2.363 181 D HA -0.133 4.507 4.640 -0.000 0.000 0.226 181 D C 0.945 177.255 176.300 0.016 0.000 1.020 181 D CA 0.233 54.249 54.000 0.027 0.000 0.892 181 D CB -0.218 40.591 40.800 0.016 0.000 0.900 181 D HN 0.357 nan 8.370 nan 0.000 0.531 182 Q N 0.474 120.283 119.800 0.014 0.000 2.198 182 Q HA 0.266 4.606 4.340 -0.000 0.000 0.209 182 Q C -0.218 175.769 176.000 -0.023 0.000 0.848 182 Q CA -0.119 55.687 55.803 0.004 0.000 0.974 182 Q CB 1.991 30.742 28.738 0.022 0.000 1.115 182 Q HN 0.072 nan 8.270 nan 0.000 0.494 183 V N 0.387 120.279 119.914 -0.036 0.000 3.040 183 V HA 0.163 4.283 4.120 -0.000 0.000 0.312 183 V C -0.480 175.606 176.094 -0.014 0.000 1.115 183 V CA -1.082 61.191 62.300 -0.045 0.000 0.998 183 V CB 2.360 34.121 31.823 -0.103 0.000 1.042 183 V HN 0.119 nan 8.190 nan 0.000 0.433 184 D N 1.692 122.092 120.400 -0.001 0.000 2.450 184 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 184 D C 1.005 177.328 176.300 0.038 0.000 1.162 184 D CA 0.625 54.638 54.000 0.021 0.000 0.879 184 D CB 2.002 42.818 40.800 0.026 0.000 1.163 184 D HN 0.661 nan 8.370 nan 0.000 0.472 185 A N 4.091 126.943 122.820 0.053 0.000 1.908 185 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 185 A C 2.022 179.669 177.584 0.105 0.000 1.181 185 A CA 1.932 54.021 52.037 0.085 0.000 0.627 185 A CB -0.788 18.257 19.000 0.076 0.000 0.818 185 A HN 0.682 nan 8.150 nan 0.000 0.445 186 G N -0.538 108.312 108.800 0.084 0.000 2.404 186 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.215 186 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.215 186 G C 1.339 176.303 174.900 0.107 0.000 1.174 186 G CA 1.088 46.245 45.100 0.094 0.000 0.780 186 G HN 0.349 nan 8.290 nan 0.000 0.537 187 L N 0.145 121.419 121.223 0.084 0.000 2.093 187 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 187 L C 2.508 179.434 176.870 0.093 0.000 1.085 187 L CA 0.741 55.630 54.840 0.081 0.000 0.755 187 L CB -0.626 41.465 42.059 0.053 0.000 0.904 187 L HN 0.204 nan 8.230 nan 0.000 0.435 188 I N -1.264 119.359 120.570 0.088 0.000 2.353 188 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 188 I C 2.342 178.599 176.117 0.234 0.000 1.119 188 I CA 1.133 62.484 61.300 0.084 0.000 1.417 188 I CB -0.114 37.880 38.000 -0.010 0.000 1.078 188 I HN 0.245 nan 8.210 nan 0.000 0.421 189 M N 0.285 120.059 119.600 0.290 0.000 2.175 189 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 189 M C 1.798 178.313 176.300 0.358 0.000 1.063 189 M CA 1.796 57.330 55.300 0.389 0.000 1.119 189 M CB -0.656 32.126 32.600 0.303 0.000 1.377 189 M HN 0.313 nan 8.290 nan 0.000 0.415 190 D N -0.346 120.201 120.400 0.246 0.000 2.117 190 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 190 D C 1.774 178.186 176.300 0.186 0.000 0.987 190 D CA 1.309 55.428 54.000 0.199 0.000 0.829 190 D CB 0.041 40.928 40.800 0.145 0.000 0.961 190 D HN 0.357 nan 8.370 nan 0.000 0.460 191 E N 0.099 120.408 120.200 0.183 0.000 2.077 191 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 191 E C 2.136 178.877 176.600 0.234 0.000 0.989 191 E CA 1.007 57.511 56.400 0.172 0.000 0.800 191 E CB -0.494 29.268 29.700 0.104 0.000 0.746 191 E HN 0.388 nan 8.360 nan 0.000 0.452 192 A N 1.389 124.407 122.820 0.331 0.000 1.978 192 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 192 A C 2.383 180.180 177.584 0.356 0.000 1.170 192 A CA 2.015 54.345 52.037 0.489 0.000 0.636 192 A CB -0.441 18.997 19.000 0.731 0.000 0.810 192 A HN 0.267 nan 8.150 nan 0.000 0.448 193 A N -0.420 122.493 122.820 0.155 0.000 1.929 193 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 193 A C 2.105 179.575 177.584 -0.192 0.000 1.176 193 A CA 1.740 53.534 52.037 -0.405 0.000 0.628 193 A CB -0.385 18.451 19.000 -0.273 0.000 0.816 193 A HN 0.528 nan 8.150 nan 0.000 0.444 194 K N -1.849 118.578 120.400 0.045 0.000 2.147 194 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 194 K C 1.866 178.662 176.600 0.327 0.000 1.049 194 K CA 1.581 57.936 56.287 0.113 0.000 0.936 194 K CB -0.330 32.263 32.500 0.155 0.000 0.722 194 K HN 0.496 nan 8.250 nan 0.000 0.446 195 Y N 0.224 120.649 120.300 0.208 0.000 2.133 195 Y HA -0.245 4.305 4.550 -0.000 0.000 0.287 195 Y C 2.018 177.954 175.900 0.061 0.000 1.134 195 Y CA 1.526 59.712 58.100 0.143 0.000 1.133 195 Y CB -0.793 37.622 38.460 -0.075 0.000 0.987 195 Y HN 0.147 nan 8.280 nan 0.000 0.502 196 Y N 0.177 120.377 120.300 -0.167 0.000 2.097 196 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 196 Y C 2.549 178.246 175.900 -0.339 0.000 1.152 196 Y CA 2.136 60.004 58.100 -0.388 0.000 1.136 196 Y CB -0.704 37.398 38.460 -0.595 0.000 0.975 196 Y HN 0.148 nan 8.280 nan 0.000 0.498 197 A N 0.470 123.270 122.820 -0.032 0.000 1.948 197 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 197 A C 1.943 179.480 177.584 -0.079 0.000 1.177 197 A CA 2.142 54.141 52.037 -0.064 0.000 0.636 197 A CB -0.728 18.195 19.000 -0.129 0.000 0.815 197 A HN 0.674 nan 8.150 nan 0.000 0.449 198 N N -1.096 117.589 118.700 -0.024 0.000 2.392 198 N HA 0.087 4.827 4.740 -0.000 0.000 0.177 198 N C 0.997 176.511 175.510 0.006 0.000 1.066 198 N CA 0.708 53.777 53.050 0.032 0.000 0.895 198 N CB 0.307 38.900 38.487 0.177 0.000 0.988 198 N HN 0.372 nan 8.380 nan 0.000 0.457 199 I N 0.156 120.621 120.570 -0.175 0.000 3.518 199 I HA 0.081 4.251 4.170 -0.000 0.000 0.260 199 I C 1.683 177.654 176.117 -0.242 0.000 1.148 199 I CA 0.491 61.650 61.300 -0.235 0.000 1.440 199 I CB -0.654 36.987 38.000 -0.597 0.000 1.485 199 I HN -0.080 nan 8.210 nan 0.000 0.456 200 L N 0.580 121.501 121.223 -0.502 0.000 2.591 200 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 200 L C 2.291 178.765 176.870 -0.661 0.000 1.133 200 L CA 0.135 54.661 54.840 -0.523 0.000 0.880 200 L CB -0.270 41.254 42.059 -0.891 0.000 1.033 200 L HN 0.249 nan 8.230 nan 0.000 0.450 201 M N 1.917 121.205 119.600 -0.519 0.000 2.082 201 M HA -0.129 4.351 4.480 -0.000 0.000 0.258 201 M C -0.631 175.519 176.300 -0.250 0.000 1.069 201 M CA 2.229 57.379 55.300 -0.250 0.000 1.102 201 M CB -0.685 31.833 32.600 -0.136 0.000 1.336 201 M HN 0.009 nan 8.290 nan 0.000 0.404 202 P HA -0.071 nan 4.420 nan 0.000 0.233 202 P C 0.121 177.088 177.300 -0.555 0.000 1.167 202 P CA 1.109 63.884 63.100 -0.541 0.000 0.770 202 P CB -0.230 31.047 31.700 -0.705 0.000 0.837 203 F N 0.262 120.182 119.950 -0.051 0.000 2.750 203 F HA 0.178 4.705 4.527 -0.000 0.000 0.297 203 F C 2.082 177.886 175.800 0.006 0.000 1.138 203 F CA -0.342 57.645 58.000 -0.021 0.000 1.346 203 F CB -0.915 38.069 39.000 -0.026 0.000 0.965 203 F HN -0.108 nan 8.300 nan 0.000 0.514 204 S N 0.066 115.841 115.700 0.124 0.000 2.365 204 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 204 S C 1.906 176.610 174.600 0.173 0.000 1.039 204 S CA 1.652 59.967 58.200 0.193 0.000 1.033 204 S CB -0.447 62.862 63.200 0.182 0.000 0.887 204 S HN 0.417 nan 8.310 nan 0.000 0.447 205 N N 2.174 120.953 118.700 0.132 0.000 2.120 205 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 205 N C 1.810 177.390 175.510 0.117 0.000 1.024 205 N CA 1.199 54.316 53.050 0.110 0.000 0.852 205 N CB -0.630 37.907 38.487 0.085 0.000 1.003 205 N HN 0.403 nan 8.380 nan 0.000 0.424 206 L N 0.865 122.172 121.223 0.140 0.000 2.131 206 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 206 L C 2.218 179.161 176.870 0.121 0.000 1.092 206 L CA 0.695 55.605 54.840 0.116 0.000 0.759 206 L CB -0.268 41.866 42.059 0.124 0.000 0.903 206 L HN 0.120 nan 8.230 nan 0.000 0.435 207 I N -0.297 120.373 120.570 0.167 0.000 2.233 207 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 207 I C 2.680 178.909 176.117 0.188 0.000 1.093 207 I CA 1.792 63.213 61.300 0.201 0.000 1.380 207 I CB -0.498 37.668 38.000 0.276 0.000 1.067 207 I HN 0.398 nan 8.210 nan 0.000 0.413 208 T N -0.809 113.843 114.554 0.162 0.000 2.759 208 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 208 T C 1.778 176.539 174.700 0.101 0.000 1.042 208 T CA 1.053 63.231 62.100 0.129 0.000 1.140 208 T CB -0.326 68.603 68.868 0.102 0.000 0.864 208 T HN 0.300 nan 8.240 nan 0.000 0.455 209 K N 1.279 121.732 120.400 0.089 0.000 1.965 209 K HA -0.070 4.250 4.320 -0.000 0.000 0.214 209 K C 2.471 179.107 176.600 0.060 0.000 1.046 209 K CA 1.672 57.996 56.287 0.062 0.000 0.944 209 K CB -0.279 32.251 32.500 0.049 0.000 0.726 209 K HN 0.253 nan 8.250 nan 0.000 0.441 210 K N 1.503 121.941 120.400 0.063 0.000 2.173 210 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 210 K C 1.925 178.587 176.600 0.104 0.000 1.046 210 K CA 1.079 57.400 56.287 0.055 0.000 0.929 210 K CB -0.209 32.317 32.500 0.044 0.000 0.720 210 K HN 0.095 nan 8.250 nan 0.000 0.453 211 L N 0.356 121.662 121.223 0.137 0.000 1.988 211 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 211 L C 2.035 178.954 176.870 0.081 0.000 1.071 211 L CA 1.618 56.545 54.840 0.145 0.000 0.744 211 L CB -0.563 41.595 42.059 0.165 0.000 0.893 211 L HN 0.292 nan 8.230 nan 0.000 0.433 212 D N -0.268 120.169 120.400 0.062 0.000 2.133 212 D HA -0.267 4.373 4.640 -0.000 0.000 0.195 212 D C 1.917 178.229 176.300 0.020 0.000 0.997 212 D CA 1.547 55.568 54.000 0.035 0.000 0.840 212 D CB -0.103 40.715 40.800 0.031 0.000 0.947 212 D HN 0.435 nan 8.370 nan 0.000 0.452 213 E N 0.801 121.014 120.200 0.022 0.000 2.049 213 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 213 E C 2.270 178.865 176.600 -0.009 0.000 1.007 213 E CA 0.961 57.364 56.400 0.004 0.000 0.809 213 E CB -0.192 29.508 29.700 -0.000 0.000 0.749 213 E HN 0.260 nan 8.360 nan 0.000 0.450 214 I N 0.711 121.283 120.570 0.003 0.000 2.567 214 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 214 I C 2.694 178.787 176.117 -0.040 0.000 1.184 214 I CA 1.018 62.302 61.300 -0.026 0.000 1.451 214 I CB -0.286 37.721 38.000 0.012 0.000 1.089 214 I HN 0.340 nan 8.210 nan 0.000 0.441 215 Q N 1.394 121.184 119.800 -0.017 0.000 2.165 215 Q HA -0.131 4.209 4.340 -0.000 0.000 0.197 215 Q C 2.090 178.077 176.000 -0.022 0.000 0.952 215 Q CA 0.887 56.678 55.803 -0.020 0.000 0.848 215 Q CB 0.217 28.951 28.738 -0.008 0.000 0.931 215 Q HN 0.374 nan 8.270 nan 0.000 0.470 216 K N 0.284 120.675 120.400 -0.016 0.000 2.147 216 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 216 K C 1.665 178.252 176.600 -0.021 0.000 1.049 216 K CA 1.261 57.539 56.287 -0.015 0.000 0.936 216 K CB -0.004 32.490 32.500 -0.010 0.000 0.722 216 K HN 0.307 nan 8.250 nan 0.000 0.446 217 I N 1.238 121.788 120.570 -0.033 0.000 3.684 217 I HA -0.065 4.105 4.170 -0.000 0.000 0.304 217 I C -0.424 175.666 176.117 -0.046 0.000 1.278 217 I CA -0.105 61.170 61.300 -0.041 0.000 1.272 217 I CB -0.427 37.536 38.000 -0.060 0.000 1.029 217 I HN 0.202 nan 8.210 nan 0.000 0.458 218 N N 2.043 120.718 118.700 -0.042 0.000 2.714 218 N HA -0.181 4.559 4.740 -0.000 0.000 0.253 218 N C -0.528 174.953 175.510 -0.048 0.000 1.024 218 N CA 0.521 53.548 53.050 -0.037 0.000 0.726 218 N CB -1.159 37.315 38.487 -0.022 0.000 0.908 218 N HN 0.196 nan 8.380 nan 0.000 0.542 219 L N 0.794 121.962 121.223 -0.093 0.000 2.315 219 L HA 0.333 4.673 4.340 -0.000 0.000 0.283 219 L C 0.830 177.672 176.870 -0.047 0.000 1.089 219 L CA -0.028 54.723 54.840 -0.149 0.000 0.833 219 L CB 0.876 42.699 42.059 -0.394 0.000 1.170 219 L HN 0.351 nan 8.230 nan 0.000 0.442 220 A N 6.995 129.855 122.820 0.068 0.000 2.475 220 A HA 0.352 4.672 4.320 -0.000 0.000 0.293 220 A C 0.078 177.747 177.584 0.140 0.000 1.252 220 A CA -0.111 51.974 52.037 0.080 0.000 0.920 220 A CB -0.879 18.166 19.000 0.074 0.000 1.125 220 A HN 0.652 nan 8.150 nan 0.000 0.528 221 I N 3.160 123.764 120.570 0.055 0.000 2.282 221 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 221 I C 1.183 177.291 176.117 -0.016 0.000 1.090 221 I CA -0.092 61.236 61.300 0.047 0.000 1.231 221 I CB 1.120 39.095 38.000 -0.043 0.000 1.434 221 I HN 0.797 nan 8.210 nan 0.000 0.487 222 K N 3.023 123.416 120.400 -0.011 0.000 2.314 222 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 222 K C 0.532 177.109 176.600 -0.037 0.000 1.045 222 K CA 0.664 56.931 56.287 -0.034 0.000 0.988 222 K CB 0.512 32.989 32.500 -0.040 0.000 0.783 222 K HN 0.631 nan 8.250 nan 0.000 0.484 223 T N -0.673 113.856 114.554 -0.040 0.000 3.097 223 T HA 0.411 4.761 4.350 -0.000 0.000 0.332 223 T C -1.477 173.195 174.700 -0.046 0.000 1.269 223 T CA -0.853 61.235 62.100 -0.021 0.000 1.076 223 T CB 0.891 69.753 68.868 -0.011 0.000 1.209 223 T HN -0.005 nan 8.240 nan 0.000 0.474 224 I N 3.644 124.209 120.570 -0.008 0.000 2.389 224 I HA 0.653 4.823 4.170 -0.000 0.000 0.288 224 I C 0.191 176.324 176.117 0.027 0.000 0.999 224 I CA -1.156 60.120 61.300 -0.040 0.000 1.129 224 I CB 1.809 39.720 38.000 -0.149 0.000 1.288 224 I HN 0.871 nan 8.210 nan 0.000 0.444 225 A N 9.166 131.917 122.820 -0.115 0.000 2.508 225 A HA 0.631 4.951 4.320 -0.000 0.000 0.336 225 A C -2.499 175.061 177.584 -0.041 0.000 1.360 225 A CA -1.488 50.442 52.037 -0.179 0.000 0.841 225 A CB 0.011 18.599 19.000 -0.687 0.000 1.136 225 A HN 0.366 nan 8.150 nan 0.000 0.489 226 P HA 0.108 nan 4.420 nan 0.000 0.277 226 P C 0.792 178.171 177.300 0.131 0.000 1.276 226 P CA -0.066 63.101 63.100 0.112 0.000 0.788 226 P CB 0.952 32.745 31.700 0.156 0.000 1.114 227 S N -2.435 113.248 115.700 -0.027 0.000 2.593 227 S HA 0.062 4.532 4.470 -0.000 0.000 0.217 227 S C 0.503 174.881 174.600 -0.371 0.000 0.966 227 S CA 0.098 58.190 58.200 -0.180 0.000 0.914 227 S CB -0.636 62.266 63.200 -0.497 0.000 0.776 227 S HN 0.466 nan 8.310 nan 0.000 0.523 228 H N 0.445 119.453 119.070 -0.103 0.000 2.759 228 H HA 0.563 5.119 4.556 -0.000 0.000 0.354 228 H C 0.869 175.986 175.328 -0.351 0.000 1.074 228 H CA 0.037 55.906 56.048 -0.300 0.000 1.226 228 H CB 1.303 30.731 29.762 -0.556 0.000 1.648 228 H HN 0.408 nan 8.280 nan 0.000 0.529 229 G N 1.891 110.531 108.800 -0.268 0.000 2.584 229 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.229 229 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.229 229 G C -0.435 174.222 174.900 -0.405 0.000 1.320 229 G CA -0.526 44.366 45.100 -0.347 0.000 0.891 229 G HN 0.466 nan 8.290 nan 0.000 0.573 230 I N 0.819 121.094 120.570 -0.492 0.000 2.754 230 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 230 I C 1.148 176.862 176.117 -0.671 0.000 1.166 230 I CA -0.076 60.855 61.300 -0.614 0.000 1.417 230 I CB 0.786 38.394 38.000 -0.653 0.000 1.382 230 I HN 0.432 nan 8.210 nan 0.000 0.588 231 I N 5.743 125.946 120.570 -0.611 0.000 2.325 231 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 231 I C -0.814 175.135 176.117 -0.279 0.000 1.019 231 I CA -0.400 60.662 61.300 -0.398 0.000 1.302 231 I CB 0.405 38.173 38.000 -0.387 0.000 1.401 231 I HN 0.493 nan 8.210 nan 0.000 0.485 232 W N 7.247 128.511 121.300 -0.060 0.000 2.581 232 W HA 0.248 4.908 4.660 -0.000 0.000 0.359 232 W C 1.499 178.010 176.519 -0.013 0.000 1.167 232 W CA -0.442 56.875 57.345 -0.047 0.000 1.517 232 W CB 0.065 29.453 29.460 -0.120 0.000 1.519 232 W HN 0.526 nan 8.180 nan 0.000 0.431 233 R N 1.766 122.397 120.500 0.219 0.000 2.164 233 R HA 0.050 4.390 4.340 -0.000 0.000 0.198 233 R C 1.602 177.942 176.300 0.066 0.000 1.028 233 R CA 0.490 56.672 56.100 0.138 0.000 1.083 233 R CB 0.010 30.398 30.300 0.146 0.000 1.026 233 R HN 0.236 nan 8.270 nan 0.000 0.514 234 K N 1.232 121.680 120.400 0.080 0.000 1.974 234 K HA -0.045 4.275 4.320 -0.000 0.000 0.211 234 K C 0.310 176.937 176.600 0.045 0.000 1.039 234 K CA 1.690 58.002 56.287 0.042 0.000 0.947 234 K CB -0.138 32.388 32.500 0.043 0.000 0.735 234 K HN 0.045 nan 8.250 nan 0.000 0.441 235 D N 0.475 120.926 120.400 0.084 0.000 2.540 235 D HA 0.147 4.787 4.640 -0.000 0.000 0.251 235 D C -2.044 174.266 176.300 0.017 0.000 1.159 235 D CA -1.969 52.055 54.000 0.041 0.000 0.974 235 D CB 1.007 41.831 40.800 0.041 0.000 0.996 235 D HN 0.096 nan 8.370 nan 0.000 0.512 236 P HA 0.050 nan 4.420 nan 0.000 0.231 236 P C 1.322 178.422 177.300 -0.333 0.000 1.168 236 P CA 0.221 63.210 63.100 -0.185 0.000 0.779 236 P CB 0.430 32.047 31.700 -0.139 0.000 0.844 237 G N 0.641 109.310 108.800 -0.219 0.000 2.484 237 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 237 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 237 G C 1.855 176.606 174.900 -0.248 0.000 1.130 237 G CA 0.083 45.051 45.100 -0.220 0.000 0.784 237 G HN 0.224 nan 8.290 nan 0.000 0.543 238 R N 0.063 120.416 120.500 -0.244 0.000 2.073 238 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 238 R C 2.303 178.385 176.300 -0.364 0.000 1.134 238 R CA 1.704 57.659 56.100 -0.242 0.000 0.952 238 R CB -0.234 29.977 30.300 -0.148 0.000 0.850 238 R HN 0.437 nan 8.270 nan 0.000 0.433 239 I N -0.335 119.877 120.570 -0.597 0.000 2.716 239 I HA -0.076 4.094 4.170 -0.000 0.000 0.259 239 I C 2.073 177.968 176.117 -0.371 0.000 1.172 239 I CA 0.780 61.723 61.300 -0.595 0.000 1.478 239 I CB -0.294 37.044 38.000 -1.103 0.000 1.104 239 I HN 0.095 nan 8.210 nan 0.000 0.439 240 I N 0.936 121.217 120.570 -0.481 0.000 2.179 240 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 240 I C 2.660 178.716 176.117 -0.102 0.000 1.088 240 I CA 1.678 62.807 61.300 -0.285 0.000 1.357 240 I CB -0.281 37.520 38.000 -0.332 0.000 1.051 240 I HN 0.355 nan 8.210 nan 0.000 0.409 241 E N 0.884 120.974 120.200 -0.184 0.000 2.106 241 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 241 E C 2.264 178.713 176.600 -0.252 0.000 0.984 241 E CA 1.115 57.414 56.400 -0.168 0.000 0.806 241 E CB 0.033 29.629 29.700 -0.173 0.000 0.750 241 E HN 0.475 nan 8.360 nan 0.000 0.458 242 A N 0.339 122.926 122.820 -0.387 0.000 1.858 242 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 242 A C 1.920 179.019 177.584 -0.808 0.000 1.190 242 A CA 1.405 52.936 52.037 -0.845 0.000 0.617 242 A CB -1.007 17.331 19.000 -1.103 0.000 0.827 242 A HN 0.371 nan 8.150 nan 0.000 0.443 243 Y N 0.110 120.152 120.300 -0.431 0.000 2.114 243 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 243 Y C 2.987 178.868 175.900 -0.032 0.000 1.165 243 Y CA 0.876 58.971 58.100 -0.009 0.000 1.148 243 Y CB -0.897 37.734 38.460 0.284 0.000 0.972 243 Y HN 0.347 nan 8.280 nan 0.000 0.504 244 A N -0.029 122.850 122.820 0.099 0.000 1.873 244 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 244 A C 2.398 179.966 177.584 -0.027 0.000 1.193 244 A CA 2.195 54.261 52.037 0.048 0.000 0.629 244 A CB -0.834 18.169 19.000 0.004 0.000 0.826 244 A HN 0.460 nan 8.150 nan 0.000 0.447 245 R N -1.572 118.834 120.500 -0.157 0.000 2.073 245 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 245 R C 2.024 178.276 176.300 -0.080 0.000 1.134 245 R CA 1.783 57.782 56.100 -0.167 0.000 0.952 245 R CB -0.323 29.798 30.300 -0.298 0.000 0.850 245 R HN 0.702 nan 8.270 nan 0.000 0.433 246 W N 0.266 121.435 121.300 -0.217 0.000 2.363 246 W HA -0.001 4.659 4.660 -0.000 0.000 0.296 246 W C 2.315 178.688 176.519 -0.243 0.000 1.212 246 W CA 0.807 57.930 57.345 -0.371 0.000 1.260 246 W CB -0.982 27.937 29.460 -0.902 0.000 1.131 246 W HN 0.304 nan 8.180 nan 0.000 0.530 247 A N 0.473 123.348 122.820 0.091 0.000 1.902 247 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 247 A C 1.925 179.586 177.584 0.128 0.000 1.181 247 A CA 1.767 53.920 52.037 0.194 0.000 0.623 247 A CB -0.755 18.383 19.000 0.229 0.000 0.818 247 A HN 0.344 nan 8.150 nan 0.000 0.443 248 E N -1.497 118.753 120.200 0.083 0.000 2.106 248 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 248 E C 1.266 177.902 176.600 0.060 0.000 0.984 248 E CA 0.485 56.921 56.400 0.061 0.000 0.806 248 E CB -0.284 29.438 29.700 0.036 0.000 0.750 248 E HN 0.786 nan 8.360 nan 0.000 0.458 249 G N 1.961 110.801 108.800 0.067 0.000 2.221 249 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.265 249 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.265 249 G C 0.549 175.478 174.900 0.048 0.000 1.041 249 G CA 0.818 45.957 45.100 0.066 0.000 0.807 249 G HN 0.360 nan 8.290 nan 0.000 0.502 250 Q N -0.382 119.442 119.800 0.040 0.000 2.170 250 Q HA 0.257 4.597 4.340 -0.000 0.000 0.203 250 Q C 1.864 177.884 176.000 0.032 0.000 0.976 250 Q CA 1.904 57.724 55.803 0.029 0.000 0.858 250 Q CB -0.208 28.541 28.738 0.019 0.000 0.907 250 Q HN 2.116 nan 8.270 nan 0.000 0.433 251 G N 0.356 109.183 108.800 0.046 0.000 2.741 251 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.222 251 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.222 251 G C -1.136 173.789 174.900 0.041 0.000 1.364 251 G CA -0.082 45.047 45.100 0.049 0.000 0.866 251 G HN 0.296 nan 8.290 nan 0.000 0.555 252 K N -0.685 119.739 120.400 0.040 0.000 2.444 252 K HA 0.707 5.027 4.320 -0.000 0.000 0.252 252 K C 0.301 176.914 176.600 0.022 0.000 0.993 252 K CA -0.390 55.916 56.287 0.031 0.000 0.847 252 K CB 2.206 34.731 32.500 0.041 0.000 1.340 252 K HN 1.238 nan 8.250 nan 0.000 0.446 253 A N 2.184 125.012 122.820 0.014 0.000 3.046 253 A HA 0.013 4.333 4.320 -0.000 0.000 0.259 253 A C -0.054 177.532 177.584 0.004 0.000 1.843 253 A CA 0.595 52.635 52.037 0.005 0.000 1.451 253 A CB -0.668 18.331 19.000 -0.001 0.000 1.025 253 A HN 0.453 nan 8.150 nan 0.000 0.625 254 K N 0.511 120.918 120.400 0.012 0.000 2.328 254 K HA 0.751 5.071 4.320 -0.000 0.000 0.246 254 K C -1.147 175.461 176.600 0.014 0.000 0.955 254 K CA -0.507 55.788 56.287 0.013 0.000 0.817 254 K CB 1.930 34.447 32.500 0.028 0.000 1.208 254 K HN 0.387 nan 8.250 nan 0.000 0.432 255 A N 2.770 125.595 122.820 0.009 0.000 2.381 255 A HA 0.488 4.808 4.320 -0.000 0.000 0.299 255 A C -1.362 176.243 177.584 0.035 0.000 1.049 255 A CA -0.681 51.366 52.037 0.016 0.000 0.715 255 A CB 1.463 20.458 19.000 -0.009 0.000 1.222 255 A HN 0.360 nan 8.150 nan 0.000 0.428 256 V N 3.498 123.458 119.914 0.077 0.000 2.427 256 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 256 V C -0.248 175.943 176.094 0.161 0.000 1.034 256 V CA -0.156 62.227 62.300 0.139 0.000 0.893 256 V CB 1.312 33.263 31.823 0.212 0.000 0.982 256 V HN 0.719 nan 8.190 nan 0.000 0.452 257 I N 4.465 125.148 120.570 0.188 0.000 2.420 257 I HA 0.627 4.797 4.170 -0.000 0.000 0.282 257 I C 0.242 176.584 176.117 0.375 0.000 1.019 257 I CA -0.335 61.112 61.300 0.246 0.000 1.130 257 I CB 1.530 39.630 38.000 0.165 0.000 1.262 257 I HN 0.677 nan 8.210 nan 0.000 0.454 258 A N 6.969 130.005 122.820 0.360 0.000 2.312 258 A HA 0.892 5.212 4.320 -0.000 0.000 0.326 258 A C -0.988 176.800 177.584 0.339 0.000 1.172 258 A CA -0.241 51.997 52.037 0.335 0.000 0.821 258 A CB 0.927 20.031 19.000 0.173 0.000 1.166 258 A HN 0.769 nan 8.150 nan 0.000 0.493 259 Y N -0.683 119.678 120.300 0.102 0.000 2.925 259 Y HA 0.768 5.318 4.550 -0.000 0.000 0.349 259 Y C -1.626 174.286 175.900 0.020 0.000 1.342 259 Y CA -1.010 57.105 58.100 0.025 0.000 1.093 259 Y CB 0.841 39.367 38.460 0.110 0.000 1.571 259 Y HN 0.598 nan 8.280 nan 0.000 0.438 260 D N -0.378 119.878 120.400 -0.240 0.000 2.683 260 D HA 0.464 5.104 4.640 -0.000 0.000 0.246 260 D C -1.815 174.503 176.300 0.030 0.000 1.238 260 D CA 0.162 53.970 54.000 -0.320 0.000 0.759 260 D CB 2.681 43.332 40.800 -0.248 0.000 1.349 260 D HN 0.930 nan 8.370 nan 0.000 0.426 261 T N -0.203 114.358 114.554 0.012 0.000 2.821 261 T HA 0.464 4.814 4.350 -0.000 0.000 0.306 261 T C 0.304 174.953 174.700 -0.086 0.000 1.313 261 T CA -0.313 61.815 62.100 0.046 0.000 1.012 261 T CB 1.539 70.520 68.868 0.189 0.000 1.298 261 T HN 0.350 nan 8.240 nan 0.000 0.502 262 M N 0.404 119.906 119.600 -0.163 0.000 2.691 262 M HA 0.338 4.818 4.480 -0.000 0.000 0.261 262 M C 0.610 176.496 176.300 -0.690 0.000 1.227 262 M CA 0.670 55.672 55.300 -0.497 0.000 1.197 262 M CB 0.487 32.744 32.600 -0.571 0.000 1.294 262 M HN 0.650 nan 8.290 nan 0.000 0.508 263 W N 0.138 121.485 121.300 0.078 0.000 2.467 263 W HA 0.494 5.154 4.660 -0.000 0.000 0.369 263 W C 0.170 176.736 176.519 0.079 0.000 0.938 263 W CA -0.445 56.946 57.345 0.076 0.000 1.845 263 W CB 0.567 30.076 29.460 0.081 0.000 1.167 263 W HN 0.053 nan 8.180 nan 0.000 0.558 264 L N -1.423 119.946 121.223 0.244 0.000 4.610 264 L HA -0.431 3.909 4.340 -0.000 0.000 0.397 264 L C 1.797 178.770 176.870 0.173 0.000 0.806 264 L CA 1.047 56.007 54.840 0.199 0.000 2.169 264 L CB -1.737 40.431 42.059 0.180 0.000 1.402 264 L HN -0.079 nan 8.230 nan 0.000 0.603 265 S N -0.615 115.197 115.700 0.187 0.000 2.370 265 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 265 S C 1.688 176.370 174.600 0.137 0.000 1.033 265 S CA 2.162 60.449 58.200 0.146 0.000 1.011 265 S CB -0.199 63.089 63.200 0.146 0.000 0.852 265 S HN 0.607 nan 8.310 nan 0.000 0.457 266 T N 1.400 116.053 114.554 0.166 0.000 2.951 266 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 266 T C 1.720 176.521 174.700 0.168 0.000 1.073 266 T CA 0.970 63.197 62.100 0.213 0.000 1.134 266 T CB -0.143 68.854 68.868 0.214 0.000 0.884 266 T HN 0.512 nan 8.240 nan 0.000 0.479 267 E N 1.340 121.615 120.200 0.124 0.000 2.047 267 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 267 E C 2.063 178.624 176.600 -0.066 0.000 0.987 267 E CA 0.895 57.271 56.400 -0.040 0.000 0.799 267 E CB 0.075 29.869 29.700 0.156 0.000 0.752 267 E HN 0.377 nan 8.360 nan 0.000 0.449 268 K N 0.172 120.586 120.400 0.025 0.000 2.032 268 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 268 K C 2.269 178.867 176.600 -0.003 0.000 1.048 268 K CA 1.658 57.964 56.287 0.032 0.000 0.927 268 K CB -0.315 32.215 32.500 0.050 0.000 0.712 268 K HN 0.295 nan 8.250 nan 0.000 0.441 269 M N 0.558 120.147 119.600 -0.019 0.000 2.202 269 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 269 M C 2.434 178.532 176.300 -0.336 0.000 1.063 269 M CA 1.540 56.771 55.300 -0.115 0.000 1.097 269 M CB -0.468 32.131 32.600 -0.001 0.000 1.382 269 M HN 0.249 nan 8.290 nan 0.000 0.413 270 A N -0.833 121.803 122.820 -0.307 0.000 1.898 270 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 270 A C 1.791 179.220 177.584 -0.258 0.000 1.181 270 A CA 1.980 53.761 52.037 -0.427 0.000 0.620 270 A CB -0.946 17.701 19.000 -0.589 0.000 0.819 270 A HN 0.541 nan 8.150 nan 0.000 0.442 271 H N 0.150 119.090 119.070 -0.216 0.000 2.321 271 H HA 0.029 4.585 4.556 -0.000 0.000 0.300 271 H C 2.183 177.447 175.328 -0.105 0.000 1.087 271 H CA 1.957 57.929 56.048 -0.127 0.000 1.319 271 H CB -0.336 29.383 29.762 -0.072 0.000 1.379 271 H HN 0.371 nan 8.280 nan 0.000 0.501 272 A N 0.570 123.315 122.820 -0.125 0.000 1.908 272 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 272 A C 2.576 180.044 177.584 -0.194 0.000 1.181 272 A CA 1.787 53.753 52.037 -0.118 0.000 0.627 272 A CB -0.996 17.979 19.000 -0.042 0.000 0.818 272 A HN 0.485 nan 8.150 nan 0.000 0.445 273 L N -1.431 119.624 121.223 -0.279 0.000 2.056 273 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 273 L C 2.829 179.529 176.870 -0.284 0.000 1.078 273 L CA 1.708 56.359 54.840 -0.315 0.000 0.749 273 L CB -0.373 41.427 42.059 -0.431 0.000 0.901 273 L HN 0.581 nan 8.230 nan 0.000 0.433 274 M N -0.438 119.001 119.600 -0.268 0.000 2.200 274 M HA -0.192 4.288 4.480 -0.000 0.000 0.265 274 M C 1.681 177.835 176.300 -0.243 0.000 1.066 274 M CA 1.697 56.864 55.300 -0.222 0.000 1.127 274 M CB -0.118 32.377 32.600 -0.175 0.000 1.379 274 M HN 0.159 nan 8.290 nan 0.000 0.420 275 D N 0.354 120.563 120.400 -0.318 0.000 2.104 275 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 275 D C 1.903 178.093 176.300 -0.184 0.000 0.994 275 D CA 1.828 55.690 54.000 -0.231 0.000 0.830 275 D CB -0.634 40.026 40.800 -0.233 0.000 0.959 275 D HN 0.583 nan 8.370 nan 0.000 0.452 276 G N 0.503 109.053 108.800 -0.416 0.000 2.418 276 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 276 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 276 G C 1.857 176.473 174.900 -0.474 0.000 1.158 276 G CA 0.262 44.802 45.100 -0.933 0.000 0.771 276 G HN 0.249 nan 8.290 nan 0.000 0.545 277 L N 0.267 121.302 121.223 -0.315 0.000 2.046 277 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 277 L C 3.024 179.808 176.870 -0.143 0.000 1.077 277 L CA 0.641 55.360 54.840 -0.201 0.000 0.747 277 L CB -0.299 41.666 42.059 -0.157 0.000 0.896 277 L HN 0.116 nan 8.230 nan 0.000 0.432 278 V N -0.290 119.547 119.914 -0.129 0.000 2.407 278 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 278 V C 2.676 178.734 176.094 -0.060 0.000 1.055 278 V CA 1.623 63.876 62.300 -0.079 0.000 1.049 278 V CB -1.019 30.765 31.823 -0.065 0.000 0.662 278 V HN 0.491 nan 8.190 nan 0.000 0.455 279 A N 0.831 123.609 122.820 -0.070 0.000 1.972 279 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 279 A C 2.220 179.781 177.584 -0.040 0.000 1.169 279 A CA 1.643 53.665 52.037 -0.024 0.000 0.635 279 A CB -0.949 18.069 19.000 0.031 0.000 0.810 279 A HN 0.568 nan 8.150 nan 0.000 0.446 280 G N -1.323 107.427 108.800 -0.082 0.000 3.061 280 G HA2 0.361 4.321 3.960 -0.000 0.000 0.208 280 G HA3 0.361 4.321 3.960 -0.000 0.000 0.208 280 G C 1.050 175.924 174.900 -0.042 0.000 1.175 280 G CA 0.512 45.573 45.100 -0.064 0.000 0.812 280 G HN 1.610 nan 8.290 nan 0.000 0.523 281 G N -1.393 107.386 108.800 -0.035 0.000 2.272 281 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.280 281 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.280 281 G C 0.108 174.993 174.900 -0.026 0.000 1.067 281 G CA 0.176 45.262 45.100 -0.024 0.000 0.902 281 G HN 0.840 nan 8.290 nan 0.000 0.500 282 C N -0.074 119.205 119.300 -0.036 0.000 2.498 282 C HA 0.727 5.187 4.460 -0.000 0.000 0.316 282 C C 0.609 175.579 174.990 -0.032 0.000 1.209 282 C CA -0.804 58.195 59.018 -0.033 0.000 1.518 282 C CB 1.400 29.114 27.740 -0.044 0.000 2.147 282 C HN 0.688 nan 8.230 nan 0.000 0.483 283 E N 2.751 122.939 120.200 -0.020 0.000 2.374 283 E HA 0.561 4.911 4.350 -0.000 0.000 0.260 283 E C -1.243 175.340 176.600 -0.028 0.000 1.101 283 E CA -0.119 56.269 56.400 -0.020 0.000 0.907 283 E CB 0.971 30.668 29.700 -0.006 0.000 1.014 283 E HN 0.576 nan 8.360 nan 0.000 0.427 284 V N 3.594 123.485 119.914 -0.039 0.000 2.808 284 V HA 0.332 4.452 4.120 -0.000 0.000 0.308 284 V C -0.876 175.169 176.094 -0.082 0.000 1.099 284 V CA -1.003 61.266 62.300 -0.051 0.000 0.920 284 V CB 2.147 33.931 31.823 -0.064 0.000 1.014 284 V HN 0.603 nan 8.190 nan 0.000 0.425 285 K N 4.454 124.790 120.400 -0.108 0.000 2.358 285 K HA 0.528 4.848 4.320 -0.000 0.000 0.260 285 K C -1.327 175.072 176.600 -0.335 0.000 0.956 285 K CA -0.559 55.559 56.287 -0.281 0.000 0.834 285 K CB 2.500 34.838 32.500 -0.270 0.000 1.102 285 K HN 0.453 nan 8.250 nan 0.000 0.431 286 L N 4.908 125.906 121.223 -0.375 0.000 2.276 286 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 286 L C -1.504 175.236 176.870 -0.217 0.000 1.024 286 L CA -0.521 54.226 54.840 -0.156 0.000 0.826 286 L CB 0.116 42.163 42.059 -0.019 0.000 1.211 286 L HN 0.435 nan 8.230 nan 0.000 0.422 287 F N 4.503 124.561 119.950 0.180 0.000 2.427 287 F HA 0.366 4.893 4.527 -0.000 0.000 0.348 287 F C 0.519 176.331 175.800 0.020 0.000 1.125 287 F CA -0.685 57.374 58.000 0.098 0.000 0.989 287 F CB 1.389 40.419 39.000 0.050 0.000 1.165 287 F HN 0.348 nan 8.300 nan 0.000 0.442 288 K N 5.262 125.711 120.400 0.082 0.000 2.250 288 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 288 K C 0.972 177.471 176.600 -0.168 0.000 1.098 288 K CA -0.151 55.931 56.287 -0.342 0.000 0.916 288 K CB 0.353 32.708 32.500 -0.241 0.000 1.209 288 K HN 0.811 nan 8.250 nan 0.000 0.461 289 L N 2.192 123.299 121.223 -0.194 0.000 2.054 289 L HA -0.325 4.015 4.340 -0.000 0.000 0.220 289 L C 2.106 178.914 176.870 -0.104 0.000 1.081 289 L CA 2.067 56.833 54.840 -0.123 0.000 0.780 289 L CB -0.791 41.190 42.059 -0.131 0.000 0.893 289 L HN 0.705 nan 8.230 nan 0.000 0.438 290 S N -0.740 114.886 115.700 -0.124 0.000 2.595 290 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 290 S C 1.026 175.592 174.600 -0.057 0.000 0.974 290 S CA 0.641 58.787 58.200 -0.089 0.000 0.942 290 S CB -0.311 62.829 63.200 -0.099 0.000 0.766 290 S HN 0.422 nan 8.310 nan 0.000 0.536 291 V N -3.452 116.436 119.914 -0.043 0.000 3.486 291 V HA 0.521 4.641 4.120 -0.000 0.000 0.335 291 V C -0.298 175.806 176.094 0.018 0.000 1.506 291 V CA -0.439 61.855 62.300 -0.010 0.000 1.206 291 V CB -0.265 31.556 31.823 -0.005 0.000 1.049 291 V HN 0.275 nan 8.190 nan 0.000 0.502 292 S N 0.211 115.915 115.700 0.007 0.000 2.568 292 S HA 0.612 5.082 4.470 -0.000 0.000 0.293 292 S C -1.062 173.509 174.600 -0.048 0.000 1.089 292 S CA -0.449 57.762 58.200 0.017 0.000 0.945 292 S CB 2.185 65.422 63.200 0.062 0.000 1.077 292 S HN 0.463 nan 8.310 nan 0.000 0.485 293 D N 0.595 120.961 120.400 -0.056 0.000 2.336 293 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 293 D C 1.279 177.480 176.300 -0.165 0.000 1.213 293 D CA -0.241 53.731 54.000 -0.046 0.000 0.870 293 D CB 0.514 41.343 40.800 0.049 0.000 1.076 293 D HN 0.361 nan 8.370 nan 0.000 0.483 294 R N 2.604 123.019 120.500 -0.142 0.000 2.119 294 R HA -0.192 4.148 4.340 -0.000 0.000 0.246 294 R C 1.463 177.635 176.300 -0.214 0.000 1.146 294 R CA 1.091 57.082 56.100 -0.181 0.000 0.962 294 R CB -0.283 29.945 30.300 -0.121 0.000 0.863 294 R HN 0.531 nan 8.270 nan 0.000 0.442 295 N N 0.679 119.256 118.700 -0.206 0.000 2.166 295 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 295 N C 1.085 176.432 175.510 -0.272 0.000 1.019 295 N CA 1.263 54.139 53.050 -0.290 0.000 0.856 295 N CB -0.164 38.048 38.487 -0.457 0.000 0.993 295 N HN 0.301 nan 8.380 nan 0.000 0.426 296 D N 0.487 120.755 120.400 -0.220 0.000 2.194 296 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 296 D C 2.087 178.218 176.300 -0.282 0.000 0.964 296 D CA 0.325 54.227 54.000 -0.164 0.000 0.846 296 D CB 0.140 40.914 40.800 -0.044 0.000 0.962 296 D HN 0.005 nan 8.370 nan 0.000 0.490 297 V N 1.225 120.825 119.914 -0.522 0.000 2.343 297 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 297 V C 2.427 178.344 176.094 -0.295 0.000 1.051 297 V CA 0.997 62.845 62.300 -0.754 0.000 1.036 297 V CB -0.229 31.127 31.823 -0.779 0.000 0.654 297 V HN 0.082 nan 8.190 nan 0.000 0.451 298 I N 0.135 120.572 120.570 -0.222 0.000 2.226 298 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 298 I C 2.454 178.506 176.117 -0.109 0.000 1.100 298 I CA 1.668 62.885 61.300 -0.137 0.000 1.374 298 I CB -0.623 37.299 38.000 -0.130 0.000 1.057 298 I HN 0.275 nan 8.210 nan 0.000 0.413 299 K N 0.277 120.605 120.400 -0.119 0.000 2.103 299 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 299 K C 1.981 178.547 176.600 -0.057 0.000 1.048 299 K CA 1.476 57.703 56.287 -0.099 0.000 0.930 299 K CB -0.021 32.435 32.500 -0.073 0.000 0.716 299 K HN 0.189 nan 8.250 nan 0.000 0.444 300 E N 0.744 120.949 120.200 0.007 0.000 2.106 300 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 300 E C 2.014 178.653 176.600 0.065 0.000 0.984 300 E CA 0.932 57.390 56.400 0.096 0.000 0.806 300 E CB -0.089 29.785 29.700 0.290 0.000 0.750 300 E HN 0.463 nan 8.360 nan 0.000 0.458 301 I N 0.831 121.420 120.570 0.032 0.000 2.315 301 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 301 I C 2.440 178.552 176.117 -0.007 0.000 1.117 301 I CA 0.361 61.675 61.300 0.022 0.000 1.404 301 I CB -0.251 37.751 38.000 0.004 0.000 1.071 301 I HN 0.114 nan 8.210 nan 0.000 0.419 302 L N 1.008 122.199 121.223 -0.054 0.000 2.064 302 L HA -0.309 4.031 4.340 -0.000 0.000 0.216 302 L C 1.694 178.540 176.870 -0.041 0.000 1.077 302 L CA 2.169 56.954 54.840 -0.092 0.000 0.766 302 L CB -0.764 41.144 42.059 -0.252 0.000 0.890 302 L HN 0.176 nan 8.230 nan 0.000 0.435 303 D N -0.381 120.014 120.400 -0.009 0.000 2.240 303 D HA 0.207 4.846 4.640 -0.000 0.000 0.206 303 D C 0.935 177.265 176.300 0.051 0.000 0.963 303 D CA 0.868 54.900 54.000 0.054 0.000 0.863 303 D CB -0.087 40.758 40.800 0.076 0.000 0.973 303 D HN 0.515 nan 8.370 nan 0.000 0.501 304 A N 0.215 123.060 122.820 0.042 0.000 2.407 304 A HA 0.250 4.570 4.320 -0.000 0.000 0.248 304 A C 0.957 178.561 177.584 0.033 0.000 1.082 304 A CA -0.076 51.985 52.037 0.040 0.000 0.785 304 A CB 0.401 19.431 19.000 0.050 0.000 1.020 304 A HN 0.102 nan 8.150 nan 0.000 0.489 305 R N 0.464 120.980 120.500 0.027 0.000 2.334 305 R HA 0.352 4.692 4.340 -0.000 0.000 0.216 305 R C 0.121 176.432 176.300 0.018 0.000 0.905 305 R CA 0.741 56.854 56.100 0.021 0.000 1.064 305 R CB 0.404 30.713 30.300 0.016 0.000 1.046 305 R HN 0.726 nan 8.270 nan 0.000 0.508 306 A N 0.474 123.307 122.820 0.023 0.000 2.449 306 A HA 0.623 4.943 4.320 -0.000 0.000 0.302 306 A C -1.136 176.473 177.584 0.042 0.000 1.048 306 A CA -0.540 51.512 52.037 0.024 0.000 0.708 306 A CB 2.020 21.027 19.000 0.012 0.000 1.274 306 A HN -0.027 nan 8.150 nan 0.000 0.410 307 V N 3.213 123.156 119.914 0.049 0.000 2.524 307 V HA 0.445 4.565 4.120 -0.000 0.000 0.297 307 V C -0.828 175.321 176.094 0.093 0.000 1.035 307 V CA -0.252 62.090 62.300 0.070 0.000 0.867 307 V CB 1.275 33.129 31.823 0.052 0.000 1.004 307 V HN 0.746 nan 8.190 nan 0.000 0.426 308 L N 5.266 126.574 121.223 0.141 0.000 2.325 308 L HA 0.771 5.111 4.340 -0.000 0.000 0.281 308 L C -0.719 176.319 176.870 0.280 0.000 1.004 308 L CA -0.839 54.134 54.840 0.222 0.000 0.823 308 L CB 1.725 43.933 42.059 0.247 0.000 1.236 308 L HN 0.286 nan 8.230 nan 0.000 0.415 309 V N 1.751 121.761 119.914 0.160 0.000 2.513 309 V HA 0.843 4.963 4.120 -0.000 0.000 0.299 309 V C 0.513 176.388 176.094 -0.365 0.000 1.035 309 V CA -0.294 62.009 62.300 0.006 0.000 0.889 309 V CB 1.816 33.626 31.823 -0.023 0.000 0.988 309 V HN 0.936 nan 8.190 nan 0.000 0.440 310 G N 1.860 110.292 108.800 -0.614 0.000 2.574 310 G HA2 0.729 4.689 3.960 -0.000 0.000 0.299 310 G HA3 0.729 4.689 3.960 -0.000 0.000 0.299 310 G C -1.053 173.581 174.900 -0.444 0.000 1.298 310 G CA -0.555 43.818 45.100 -1.212 0.000 0.952 310 G HN 0.910 nan 8.290 nan 0.000 0.477 311 S N 0.678 116.172 115.700 -0.343 0.000 2.578 311 S HA 0.673 5.143 4.470 -0.000 0.000 0.285 311 S C -3.057 171.489 174.600 -0.091 0.000 1.126 311 S CA -0.629 57.488 58.200 -0.140 0.000 0.878 311 S CB 1.992 65.118 63.200 -0.125 0.000 1.091 311 S HN 0.363 nan 8.310 nan 0.000 0.450 312 P HA 0.408 nan 4.420 nan 0.000 0.307 312 P C -0.707 176.562 177.300 -0.052 0.000 1.306 312 P CA -0.220 62.868 63.100 -0.021 0.000 0.742 312 P CB 0.381 32.082 31.700 0.001 0.000 1.349 313 T N -2.409 112.101 114.554 -0.073 0.000 2.829 313 T HA 0.776 5.126 4.350 -0.000 0.000 0.280 313 T C -0.473 174.155 174.700 -0.120 0.000 0.999 313 T CA -0.744 61.292 62.100 -0.106 0.000 0.983 313 T CB -0.017 68.765 68.868 -0.144 0.000 0.968 313 T HN 0.228 nan 8.240 nan 0.000 0.446 314 I N 1.548 122.069 120.570 -0.082 0.000 2.466 314 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 314 I C -0.325 175.777 176.117 -0.024 0.000 1.026 314 I CA -1.279 59.994 61.300 -0.044 0.000 1.078 314 I CB 1.592 39.578 38.000 -0.024 0.000 1.249 314 I HN 0.653 nan 8.210 nan 0.000 0.429 315 N N 4.527 123.239 118.700 0.018 0.000 2.686 315 N HA -0.274 4.466 4.740 -0.000 0.000 0.261 315 N C -0.003 175.515 175.510 0.013 0.000 1.001 315 N CA 1.250 54.330 53.050 0.050 0.000 0.764 315 N CB -1.216 37.300 38.487 0.049 0.000 0.898 315 N HN 1.001 nan 8.380 nan 0.000 0.544 316 N N -1.906 116.781 118.700 -0.021 0.000 2.678 316 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 316 N C -0.543 174.936 175.510 -0.052 0.000 1.136 316 N CA 1.898 54.920 53.050 -0.046 0.000 0.757 316 N CB -0.294 38.190 38.487 -0.006 0.000 1.135 316 N HN 0.692 nan 8.380 nan 0.000 0.565 317 D N -1.001 119.369 120.400 -0.050 0.000 2.614 317 D HA 0.494 5.134 4.640 -0.000 0.000 0.264 317 D C 0.142 176.407 176.300 -0.058 0.000 1.092 317 D CA -0.652 53.319 54.000 -0.048 0.000 1.071 317 D CB 1.306 42.087 40.800 -0.032 0.000 1.443 317 D HN -0.101 nan 8.370 nan 0.000 0.528 318 I N 0.596 121.132 120.570 -0.056 0.000 3.269 318 I HA 0.015 4.185 4.170 -0.000 0.000 0.287 318 I C 0.374 176.456 176.117 -0.059 0.000 1.152 318 I CA -0.487 60.776 61.300 -0.063 0.000 1.263 318 I CB 0.571 38.534 38.000 -0.063 0.000 1.439 318 I HN 0.213 nan 8.210 nan 0.000 0.637 319 L N 6.021 127.204 121.223 -0.066 0.000 2.283 319 L HA 0.269 4.609 4.340 -0.000 0.000 0.287 319 L C -1.778 175.053 176.870 -0.065 0.000 1.073 319 L CA -1.341 53.459 54.840 -0.066 0.000 0.822 319 L CB 0.664 42.678 42.059 -0.076 0.000 1.186 319 L HN 0.280 nan 8.230 nan 0.000 0.436 320 P HA -0.279 nan 4.420 nan 0.000 0.222 320 P C 1.603 178.867 177.300 -0.059 0.000 1.155 320 P CA 1.461 64.530 63.100 -0.052 0.000 0.890 320 P CB 0.033 31.706 31.700 -0.045 0.000 0.790 321 V N -1.326 118.547 119.914 -0.068 0.000 2.688 321 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 321 V C 2.213 178.259 176.094 -0.079 0.000 1.084 321 V CA 1.737 63.991 62.300 -0.076 0.000 1.103 321 V CB -1.152 30.616 31.823 -0.090 0.000 0.688 321 V HN 0.039 nan 8.190 nan 0.000 0.480 322 V N -0.723 119.144 119.914 -0.078 0.000 3.235 322 V HA -0.067 4.053 4.120 -0.000 0.000 0.259 322 V C 2.362 178.416 176.094 -0.066 0.000 1.133 322 V CA 1.276 63.530 62.300 -0.076 0.000 1.128 322 V CB 0.061 31.834 31.823 -0.082 0.000 0.757 322 V HN 0.530 nan 8.190 nan 0.000 0.469 323 S N 0.996 116.659 115.700 -0.060 0.000 2.353 323 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 323 S C -0.034 174.536 174.600 -0.051 0.000 1.035 323 S CA 2.074 60.243 58.200 -0.053 0.000 1.025 323 S CB -1.371 61.800 63.200 -0.047 0.000 0.902 323 S HN 0.486 nan 8.310 nan 0.000 0.440 324 P HA -0.131 nan 4.420 nan 0.000 0.215 324 P C 1.703 178.970 177.300 -0.056 0.000 1.163 324 P CA 0.867 63.935 63.100 -0.053 0.000 0.894 324 P CB -0.144 31.521 31.700 -0.058 0.000 0.791 325 L N -1.012 120.172 121.223 -0.064 0.000 2.012 325 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 325 L C 2.254 179.092 176.870 -0.054 0.000 1.073 325 L CA 1.930 56.730 54.840 -0.067 0.000 0.748 325 L CB -0.965 41.053 42.059 -0.069 0.000 0.891 325 L HN -0.001 nan 8.230 nan 0.000 0.431 326 L N -0.308 120.886 121.223 -0.049 0.000 1.970 326 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 326 L C 2.353 179.199 176.870 -0.040 0.000 1.071 326 L CA 1.817 56.631 54.840 -0.042 0.000 0.751 326 L CB -0.821 41.212 42.059 -0.043 0.000 0.889 326 L HN 0.303 nan 8.230 nan 0.000 0.432 327 D N -0.537 119.839 120.400 -0.040 0.000 2.218 327 D HA -0.197 4.443 4.640 -0.000 0.000 0.204 327 D C 1.691 177.969 176.300 -0.037 0.000 0.976 327 D CA 1.213 55.192 54.000 -0.036 0.000 0.853 327 D CB -0.187 40.593 40.800 -0.033 0.000 0.939 327 D HN 0.322 nan 8.370 nan 0.000 0.481 328 D N 0.036 120.411 120.400 -0.041 0.000 2.183 328 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 328 D C 2.191 178.461 176.300 -0.049 0.000 0.969 328 D CA 0.326 54.300 54.000 -0.042 0.000 0.842 328 D CB 0.016 40.787 40.800 -0.048 0.000 0.957 328 D HN 0.144 nan 8.370 nan 0.000 0.484 329 L N -0.502 120.692 121.223 -0.048 0.000 2.109 329 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 329 L C 2.406 179.248 176.870 -0.047 0.000 1.086 329 L CA 0.369 55.180 54.840 -0.048 0.000 0.760 329 L CB -0.130 41.906 42.059 -0.038 0.000 0.910 329 L HN -0.011 nan 8.230 nan 0.000 0.437 330 V N 0.073 119.962 119.914 -0.042 0.000 2.407 330 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 330 V C 2.491 178.556 176.094 -0.048 0.000 1.055 330 V CA 2.022 64.298 62.300 -0.039 0.000 1.049 330 V CB -1.074 30.729 31.823 -0.033 0.000 0.662 330 V HN 0.576 nan 8.190 nan 0.000 0.455 331 G N -0.916 107.853 108.800 -0.051 0.000 2.453 331 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.215 331 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.215 331 G C 1.524 176.364 174.900 -0.100 0.000 1.147 331 G CA 0.233 45.297 45.100 -0.060 0.000 0.802 331 G HN 0.456 nan 8.290 nan 0.000 0.535 332 L N -0.756 120.406 121.223 -0.102 0.000 2.240 332 L HA 0.186 4.526 4.340 -0.000 0.000 0.211 332 L C 0.876 177.657 176.870 -0.148 0.000 1.106 332 L CA -0.087 54.667 54.840 -0.144 0.000 0.793 332 L CB -0.117 41.876 42.059 -0.110 0.000 0.927 332 L HN 0.133 nan 8.230 nan 0.000 0.446 333 R N -0.306 120.133 120.500 -0.101 0.000 2.728 333 R HA -0.141 4.199 4.340 -0.000 0.000 0.283 333 R C -2.371 173.890 176.300 -0.066 0.000 0.956 333 R CA -0.473 55.579 56.100 -0.079 0.000 0.785 333 R CB -1.365 28.882 30.300 -0.087 0.000 2.035 333 R HN 0.115 nan 8.270 nan 0.000 0.510 334 P HA -0.040 nan 4.420 nan 0.000 0.264 334 P C -0.322 176.972 177.300 -0.009 0.000 1.229 334 P CA 0.005 63.090 63.100 -0.024 0.000 0.780 334 P CB 0.656 32.346 31.700 -0.017 0.000 0.808 335 K N 4.748 125.150 120.400 0.003 0.000 2.436 335 K HA -0.026 4.294 4.320 -0.000 0.000 0.282 335 K C 0.154 176.766 176.600 0.019 0.000 1.044 335 K CA -0.054 56.243 56.287 0.016 0.000 1.028 335 K CB -0.442 32.080 32.500 0.037 0.000 0.919 335 K HN 0.443 nan 8.250 nan 0.000 0.474 336 N N 3.619 122.328 118.700 0.015 0.000 2.498 336 N HA -0.192 4.548 4.740 -0.000 0.000 0.297 336 N C -1.939 173.580 175.510 0.015 0.000 1.338 336 N CA 1.180 54.239 53.050 0.016 0.000 0.681 336 N CB -0.112 38.388 38.487 0.021 0.000 0.952 336 N HN 0.643 nan 8.380 nan 0.000 0.524 337 K N 1.262 121.669 120.400 0.012 0.000 2.532 337 K HA 0.594 4.914 4.320 -0.000 0.000 0.265 337 K C -1.041 175.566 176.600 0.012 0.000 0.948 337 K CA -0.891 55.404 56.287 0.013 0.000 0.842 337 K CB 2.260 34.768 32.500 0.013 0.000 1.392 337 K HN 0.071 nan 8.250 nan 0.000 0.436 338 V N 0.654 120.577 119.914 0.014 0.000 2.667 338 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 338 V C 0.274 176.380 176.094 0.019 0.000 1.048 338 V CA -0.348 61.960 62.300 0.013 0.000 0.928 338 V CB 1.825 33.653 31.823 0.008 0.000 1.004 338 V HN 1.001 nan 8.190 nan 0.000 0.444 339 G N 2.462 111.275 108.800 0.023 0.000 2.687 339 G HA2 0.738 4.698 3.960 -0.000 0.000 0.291 339 G HA3 0.738 4.698 3.960 -0.000 0.000 0.291 339 G C -2.154 172.773 174.900 0.046 0.000 1.420 339 G CA -0.546 44.577 45.100 0.038 0.000 0.796 339 G HN 0.711 nan 8.290 nan 0.000 0.485 340 L N -0.820 120.450 121.223 0.078 0.000 2.479 340 L HA 0.932 5.272 4.340 -0.000 0.000 0.255 340 L C -0.624 176.343 176.870 0.163 0.000 1.026 340 L CA -0.502 54.399 54.840 0.102 0.000 0.842 340 L CB 2.091 44.206 42.059 0.094 0.000 1.444 340 L HN 1.305 nan 8.230 nan 0.000 0.409 341 A N 1.959 124.876 122.820 0.162 0.000 2.401 341 A HA 0.942 5.262 4.320 -0.000 0.000 0.310 341 A C -1.347 176.381 177.584 0.238 0.000 1.075 341 A CA -0.290 51.822 52.037 0.125 0.000 0.746 341 A CB 1.134 20.149 19.000 0.025 0.000 1.277 341 A HN 1.007 nan 8.150 nan 0.000 0.425 342 F N -1.068 118.895 119.950 0.022 0.000 2.779 342 F HA 0.909 5.436 4.527 -0.000 0.000 0.316 342 F C 0.004 175.825 175.800 0.035 0.000 1.164 342 F CA -0.302 57.712 58.000 0.023 0.000 0.924 342 F CB 0.990 39.996 39.000 0.010 0.000 1.348 342 F HN 1.603 nan 8.300 nan 0.000 0.467 343 G N -0.230 108.681 108.800 0.186 0.000 2.336 343 G HA2 0.628 4.588 3.960 -0.000 0.000 0.300 343 G HA3 0.628 4.588 3.960 -0.000 0.000 0.300 343 G C -2.187 172.781 174.900 0.113 0.000 1.375 343 G CA -0.229 44.916 45.100 0.075 0.000 0.885 343 G HN 1.564 nan 8.290 nan 0.000 0.599 344 A N -0.908 121.951 122.820 0.065 0.000 2.312 344 A HA 1.134 5.454 4.320 -0.000 0.000 0.310 344 A C -0.648 176.930 177.584 -0.011 0.000 1.139 344 A CA -0.103 51.925 52.037 -0.016 0.000 0.886 344 A CB 1.475 20.462 19.000 -0.022 0.000 1.350 344 A HN 2.368 nan 8.150 nan 0.000 0.479 345 Y N -4.840 115.342 120.300 -0.197 0.000 2.741 345 Y HA 0.596 5.146 4.550 -0.000 0.000 0.339 345 Y C 0.367 175.876 175.900 -0.652 0.000 1.226 345 Y CA -0.410 57.456 58.100 -0.390 0.000 1.072 345 Y CB 0.680 38.912 38.460 -0.381 0.000 1.331 345 Y HN 0.800 nan 8.280 nan 0.000 0.453 346 G N -0.988 107.309 108.800 -0.839 0.000 2.784 346 G HA2 0.290 4.250 3.960 -0.000 0.000 0.208 346 G HA3 0.290 4.250 3.960 -0.000 0.000 0.208 346 G C 0.031 174.475 174.900 -0.760 0.000 1.120 346 G CA 0.493 44.584 45.100 -1.683 0.000 0.774 346 G HN 1.015 nan 8.290 nan 0.000 0.528 347 W N -2.441 118.776 121.300 -0.139 0.000 5.472 347 W HA 0.346 5.006 4.660 -0.000 0.000 0.162 347 W C 1.839 178.330 176.519 -0.048 0.000 2.994 347 W CA 0.661 57.990 57.345 -0.027 0.000 1.939 347 W CB -0.203 29.246 29.460 -0.018 0.000 0.947 347 W HN -0.035 nan 8.180 nan 0.000 1.066 348 G N 0.762 109.536 108.800 -0.044 0.000 2.437 348 G HA2 0.402 4.362 3.960 -0.000 0.000 0.212 348 G HA3 0.402 4.362 3.960 -0.000 0.000 0.212 348 G C 1.014 175.653 174.900 -0.435 0.000 1.174 348 G CA 1.496 46.528 45.100 -0.112 0.000 0.811 348 G HN 1.149 nan 8.290 nan 0.000 0.537 349 G N -1.617 106.876 108.800 -0.512 0.000 2.660 349 G HA2 0.396 4.356 3.960 -0.000 0.000 0.215 349 G HA3 0.396 4.356 3.960 -0.000 0.000 0.215 349 G C 0.713 175.451 174.900 -0.270 0.000 1.345 349 G CA 0.555 45.367 45.100 -0.480 0.000 0.877 349 G HN 1.782 nan 8.290 nan 0.000 0.549 350 G N -3.118 105.559 108.800 -0.204 0.000 3.302 350 G HA2 0.384 4.344 3.960 -0.000 0.000 0.216 350 G HA3 0.384 4.344 3.960 -0.000 0.000 0.216 350 G C 1.588 176.428 174.900 -0.099 0.000 1.008 350 G CA 1.435 46.457 45.100 -0.131 0.000 0.852 350 G HN 2.285 nan 8.290 nan 0.000 0.485 351 A N 0.466 123.227 122.820 -0.099 0.000 1.898 351 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 351 A C 2.120 179.660 177.584 -0.073 0.000 1.181 351 A CA 2.517 54.506 52.037 -0.081 0.000 0.620 351 A CB -0.433 18.519 19.000 -0.080 0.000 0.819 351 A HN 0.543 nan 8.150 nan 0.000 0.442 352 Q N 0.774 120.533 119.800 -0.068 0.000 2.112 352 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 352 Q C 1.975 177.948 176.000 -0.046 0.000 0.987 352 Q CA 2.607 58.380 55.803 -0.050 0.000 0.858 352 Q CB -0.362 28.355 28.738 -0.036 0.000 0.905 352 Q HN 0.824 nan 8.270 nan 0.000 0.420 353 K N -0.556 119.812 120.400 -0.054 0.000 2.025 353 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 353 K C 2.021 178.596 176.600 -0.041 0.000 1.049 353 K CA 1.671 57.931 56.287 -0.045 0.000 0.933 353 K CB -0.574 31.896 32.500 -0.049 0.000 0.714 353 K HN 0.258 nan 8.250 nan 0.000 0.438 354 I N 1.701 122.243 120.570 -0.047 0.000 2.127 354 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 354 I C 2.586 178.677 176.117 -0.042 0.000 1.075 354 I CA 1.331 62.605 61.300 -0.044 0.000 1.334 354 I CB -0.546 37.425 38.000 -0.048 0.000 1.040 354 I HN 0.107 nan 8.210 nan 0.000 0.405 355 L N 0.497 121.690 121.223 -0.050 0.000 1.989 355 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 355 L C 2.581 179.432 176.870 -0.033 0.000 1.071 355 L CA 1.713 56.524 54.840 -0.050 0.000 0.749 355 L CB -0.587 41.431 42.059 -0.068 0.000 0.890 355 L HN 0.254 nan 8.230 nan 0.000 0.431 356 E N -0.438 119.747 120.200 -0.026 0.000 2.204 356 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 356 E C 2.031 178.621 176.600 -0.015 0.000 0.989 356 E CA 1.185 57.577 56.400 -0.014 0.000 0.824 356 E CB 0.016 29.710 29.700 -0.009 0.000 0.756 356 E HN 0.625 nan 8.360 nan 0.000 0.477 357 E N 1.012 121.200 120.200 -0.021 0.000 2.072 357 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 357 E C 2.032 178.620 176.600 -0.020 0.000 0.982 357 E CA 0.443 56.831 56.400 -0.020 0.000 0.803 357 E CB -0.066 29.621 29.700 -0.022 0.000 0.755 357 E HN 0.021 nan 8.360 nan 0.000 0.453 358 R N 0.804 121.289 120.500 -0.024 0.000 2.073 358 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 358 R C 2.606 178.893 176.300 -0.021 0.000 1.134 358 R CA 1.009 57.094 56.100 -0.025 0.000 0.952 358 R CB -0.811 29.471 30.300 -0.031 0.000 0.850 358 R HN 0.320 nan 8.270 nan 0.000 0.433 359 L N 0.915 122.127 121.223 -0.018 0.000 2.042 359 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 359 L C 2.524 179.388 176.870 -0.009 0.000 1.076 359 L CA 1.538 56.372 54.840 -0.011 0.000 0.749 359 L CB -0.291 41.766 42.059 -0.003 0.000 0.893 359 L HN 0.180 nan 8.230 nan 0.000 0.432 360 K N -0.431 119.963 120.400 -0.009 0.000 2.097 360 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 360 K C 2.134 178.728 176.600 -0.011 0.000 1.050 360 K CA 1.166 57.448 56.287 -0.008 0.000 0.938 360 K CB -0.162 32.333 32.500 -0.007 0.000 0.718 360 K HN 0.281 nan 8.250 nan 0.000 0.442 361 A N 1.204 124.015 122.820 -0.015 0.000 2.019 361 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 361 A C 2.153 179.725 177.584 -0.020 0.000 1.164 361 A CA 1.668 53.694 52.037 -0.017 0.000 0.644 361 A CB -0.387 18.601 19.000 -0.019 0.000 0.805 361 A HN 0.314 nan 8.150 nan 0.000 0.449 362 A N -1.234 121.574 122.820 -0.020 0.000 2.238 362 A HA 0.282 4.602 4.320 -0.000 0.000 0.208 362 A C 0.942 178.514 177.584 -0.020 0.000 1.177 362 A CA 0.784 52.806 52.037 -0.024 0.000 0.804 362 A CB -0.419 18.567 19.000 -0.024 0.000 0.823 362 A HN 0.493 nan 8.150 nan 0.000 0.482 363 K N -1.144 119.248 120.400 -0.014 0.000 3.200 363 K HA -0.128 4.192 4.320 -0.000 0.000 0.272 363 K C -0.833 175.764 176.600 -0.005 0.000 1.150 363 K CA 0.742 57.023 56.287 -0.009 0.000 0.801 363 K CB -1.935 30.558 32.500 -0.011 0.000 1.269 363 K HN 0.561 nan 8.250 nan 0.000 0.500 364 I N 1.558 122.126 120.570 -0.003 0.000 2.307 364 I HA 0.065 4.235 4.170 -0.000 0.000 0.289 364 I C 0.831 176.951 176.117 0.006 0.000 1.021 364 I CA -0.517 60.785 61.300 0.003 0.000 1.224 364 I CB 1.203 39.206 38.000 0.006 0.000 1.376 364 I HN 0.150 nan 8.210 nan 0.000 0.470 365 E N 7.727 127.931 120.200 0.007 0.000 2.271 365 E HA 0.068 4.418 4.350 -0.000 0.000 0.255 365 E C -0.529 176.077 176.600 0.010 0.000 1.177 365 E CA -0.369 56.035 56.400 0.007 0.000 0.946 365 E CB 0.437 30.140 29.700 0.006 0.000 1.009 365 E HN 0.518 nan 8.360 nan 0.000 0.451 366 L N 6.122 127.351 121.223 0.011 0.000 2.562 366 L HA -0.039 4.301 4.340 -0.000 0.000 0.271 366 L C 1.485 178.363 176.870 0.013 0.000 1.167 366 L CA -0.254 54.596 54.840 0.015 0.000 0.917 366 L CB 0.156 42.224 42.059 0.015 0.000 1.187 366 L HN 0.717 nan 8.230 nan 0.000 0.482 367 I N 3.740 124.318 120.570 0.013 0.000 3.241 367 I HA -0.034 4.136 4.170 -0.000 0.000 0.280 367 I C 0.954 177.076 176.117 0.007 0.000 1.320 367 I CA 0.740 62.044 61.300 0.007 0.000 1.413 367 I CB -0.193 37.808 38.000 0.001 0.000 1.060 367 I HN 0.685 nan 8.210 nan 0.000 0.500 368 A N -0.409 122.420 122.820 0.013 0.000 3.024 368 A HA 0.318 4.638 4.320 -0.000 0.000 0.251 368 A C 0.791 178.387 177.584 0.019 0.000 1.267 368 A CA 0.054 52.099 52.037 0.014 0.000 1.050 368 A CB -0.585 18.424 19.000 0.014 0.000 1.400 368 A HN 0.157 nan 8.150 nan 0.000 0.756 369 E N 1.154 121.363 120.200 0.015 0.000 2.664 369 E HA -0.212 4.138 4.350 -0.000 0.000 0.227 369 E C -1.880 174.730 176.600 0.017 0.000 0.865 369 E CA 2.790 59.198 56.400 0.013 0.000 1.109 369 E CB -1.129 28.575 29.700 0.007 0.000 1.171 369 E HN 0.503 nan 8.360 nan 0.000 0.511 370 P HA 0.164 nan 4.420 nan 0.000 0.263 370 P C -0.453 176.868 177.300 0.035 0.000 1.247 370 P CA 0.856 63.967 63.100 0.019 0.000 0.876 370 P CB 0.954 32.662 31.700 0.014 0.000 0.928 371 G N 5.170 113.999 108.800 0.048 0.000 2.684 371 G HA2 0.243 4.203 3.960 -0.000 0.000 0.255 371 G HA3 0.243 4.203 3.960 -0.000 0.000 0.255 371 G C -2.363 172.591 174.900 0.090 0.000 1.219 371 G CA -1.289 43.857 45.100 0.077 0.000 0.901 371 G HN 0.256 nan 8.290 nan 0.000 0.548 372 P HA 0.174 nan 4.420 nan 0.000 0.267 372 P C 0.062 177.451 177.300 0.148 0.000 1.328 372 P CA 0.148 63.311 63.100 0.105 0.000 0.990 372 P CB 0.507 32.249 31.700 0.069 0.000 1.168 373 T N 1.830 116.464 114.554 0.134 0.000 2.945 373 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 373 T C -0.643 174.135 174.700 0.130 0.000 1.025 373 T CA -0.669 61.534 62.100 0.171 0.000 1.039 373 T CB 0.825 69.823 68.868 0.217 0.000 1.068 373 T HN -0.028 nan 8.240 nan 0.000 0.497 374 V N 3.325 123.262 119.914 0.039 0.000 2.888 374 V HA 0.476 4.596 4.120 -0.000 0.000 0.309 374 V C -0.587 175.171 176.094 -0.560 0.000 1.114 374 V CA -0.985 61.239 62.300 -0.126 0.000 0.940 374 V CB 2.104 33.902 31.823 -0.042 0.000 1.021 374 V HN 1.019 nan 8.190 nan 0.000 0.426 375 Q N 2.471 121.901 119.800 -0.616 0.000 2.278 375 Q HA 0.305 4.645 4.340 -0.000 0.000 0.257 375 Q C 0.122 175.920 176.000 -0.336 0.000 0.928 375 Q CA 0.057 55.286 55.803 -0.957 0.000 0.932 375 Q CB 0.713 29.018 28.738 -0.720 0.000 1.221 375 Q HN 0.772 nan 8.270 nan 0.000 0.434 376 W N 1.574 122.715 121.300 -0.266 0.000 1.154 376 W HA -0.401 4.259 4.660 -0.000 0.000 0.250 376 W C -0.290 176.196 176.519 -0.055 0.000 1.366 376 W CA 0.746 58.033 57.345 -0.097 0.000 1.730 376 W CB -1.189 28.243 29.460 -0.047 0.000 1.429 376 W HN 0.494 nan 8.180 nan 0.000 0.454 377 V N -0.397 119.642 119.914 0.209 0.000 2.971 377 V HA 0.447 4.567 4.120 -0.000 0.000 0.309 377 V C -2.292 173.843 176.094 0.070 0.000 1.130 377 V CA -1.787 60.586 62.300 0.121 0.000 0.964 377 V CB 1.748 33.631 31.823 0.100 0.000 1.029 377 V HN -0.302 nan 8.190 nan 0.000 0.427 378 P HA 0.444 nan 4.420 nan 0.000 0.275 378 P C -0.707 176.616 177.300 0.037 0.000 1.228 378 P CA -0.307 62.817 63.100 0.041 0.000 0.786 378 P CB 0.724 32.449 31.700 0.042 0.000 0.927 379 R N 0.669 121.187 120.500 0.030 0.000 2.828 379 R HA 0.489 4.829 4.340 -0.000 0.000 0.264 379 R C 1.782 178.094 176.300 0.021 0.000 1.022 379 R CA -0.498 55.618 56.100 0.027 0.000 1.021 379 R CB 0.914 31.231 30.300 0.028 0.000 1.163 379 R HN 0.599 nan 8.270 nan 0.000 0.494 380 G N 0.972 109.780 108.800 0.015 0.000 2.476 380 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 380 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 380 G C 0.700 175.604 174.900 0.007 0.000 1.164 380 G CA 1.000 46.105 45.100 0.007 0.000 0.768 380 G HN 0.632 nan 8.290 nan 0.000 0.560 381 E N 1.226 121.433 120.200 0.010 0.000 2.118 381 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 381 E C 2.106 178.718 176.600 0.019 0.000 0.992 381 E CA 1.266 57.674 56.400 0.013 0.000 0.804 381 E CB -0.223 29.486 29.700 0.016 0.000 0.741 381 E HN 0.400 nan 8.360 nan 0.000 0.458 382 D N 0.366 120.779 120.400 0.021 0.000 2.077 382 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 382 D C 2.124 178.438 176.300 0.023 0.000 0.986 382 D CA 0.833 54.847 54.000 0.024 0.000 0.829 382 D CB -0.330 40.485 40.800 0.025 0.000 0.983 382 D HN 0.161 nan 8.370 nan 0.000 0.453 383 L N 0.620 121.856 121.223 0.022 0.000 2.079 383 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 383 L C 2.614 179.512 176.870 0.047 0.000 1.081 383 L CA 0.996 55.851 54.840 0.025 0.000 0.752 383 L CB -0.376 41.700 42.059 0.028 0.000 0.896 383 L HN 0.022 nan 8.230 nan 0.000 0.433 384 Q N 0.474 120.295 119.800 0.035 0.000 2.084 384 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 384 Q C 2.233 178.290 176.000 0.096 0.000 0.978 384 Q CA 1.675 57.506 55.803 0.048 0.000 0.844 384 Q CB -0.121 28.618 28.738 0.002 0.000 0.898 384 Q HN 0.235 nan 8.270 nan 0.000 0.426 385 R N -1.213 119.319 120.500 0.054 0.000 2.083 385 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 385 R C 2.434 178.750 176.300 0.026 0.000 1.137 385 R CA 1.661 57.787 56.100 0.042 0.000 0.951 385 R CB -0.558 29.759 30.300 0.028 0.000 0.851 385 R HN 0.381 nan 8.270 nan 0.000 0.434 386 C N -0.649 118.654 119.300 0.006 0.000 2.429 386 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 386 C C 2.363 177.310 174.990 -0.071 0.000 1.262 386 C CA 0.501 59.482 59.018 -0.061 0.000 1.733 386 C CB -1.019 26.659 27.740 -0.104 0.000 2.010 386 C HN 0.546 nan 8.230 nan 0.000 0.483 387 Y N 2.161 122.402 120.300 -0.098 0.000 2.070 387 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 387 Y C 2.360 178.213 175.900 -0.078 0.000 1.148 387 Y CA 2.270 60.311 58.100 -0.097 0.000 1.125 387 Y CB -0.534 37.879 38.460 -0.077 0.000 0.975 387 Y HN 0.389 nan 8.280 nan 0.000 0.492 388 E N 0.307 120.563 120.200 0.092 0.000 2.153 388 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 388 E C 2.239 178.778 176.600 -0.102 0.000 0.988 388 E CA 1.275 57.683 56.400 0.014 0.000 0.811 388 E CB -0.286 29.483 29.700 0.116 0.000 0.746 388 E HN 0.527 nan 8.360 nan 0.000 0.466 389 L N 0.136 121.304 121.223 -0.091 0.000 2.046 389 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 389 L C 2.423 179.208 176.870 -0.142 0.000 1.077 389 L CA 1.338 56.122 54.840 -0.092 0.000 0.747 389 L CB -0.419 41.595 42.059 -0.074 0.000 0.896 389 L HN 0.260 nan 8.230 nan 0.000 0.432 390 G N -1.036 107.632 108.800 -0.221 0.000 2.421 390 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 390 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 390 G C 1.629 176.378 174.900 -0.252 0.000 1.143 390 G CA 0.486 45.442 45.100 -0.241 0.000 0.784 390 G HN 0.183 nan 8.290 nan 0.000 0.541 391 R N 0.723 121.019 120.500 -0.340 0.000 2.096 391 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 391 R C 2.388 178.601 176.300 -0.145 0.000 1.127 391 R CA 1.825 57.753 56.100 -0.286 0.000 0.968 391 R CB -0.333 29.778 30.300 -0.316 0.000 0.861 391 R HN 0.392 nan 8.270 nan 0.000 0.440 392 K N 0.057 120.388 120.400 -0.115 0.000 2.025 392 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 392 K C 1.932 178.496 176.600 -0.060 0.000 1.049 392 K CA 1.828 58.075 56.287 -0.066 0.000 0.933 392 K CB -0.166 32.305 32.500 -0.049 0.000 0.714 392 K HN 0.184 nan 8.250 nan 0.000 0.438 393 I N 1.274 121.801 120.570 -0.070 0.000 2.163 393 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 393 I C 2.583 178.668 176.117 -0.053 0.000 1.085 393 I CA 1.213 62.481 61.300 -0.054 0.000 1.347 393 I CB -0.583 37.383 38.000 -0.057 0.000 1.044 393 I HN 0.274 nan 8.210 nan 0.000 0.408 394 A N 1.168 123.943 122.820 -0.076 0.000 1.884 394 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 394 A C 2.581 180.137 177.584 -0.046 0.000 1.197 394 A CA 2.484 54.481 52.037 -0.066 0.000 0.637 394 A CB -1.112 17.833 19.000 -0.091 0.000 0.827 394 A HN 0.466 nan 8.150 nan 0.000 0.450 395 A N -0.924 121.868 122.820 -0.046 0.000 1.978 395 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 395 A C 2.263 179.834 177.584 -0.021 0.000 1.170 395 A CA 1.914 53.933 52.037 -0.030 0.000 0.636 395 A CB -0.471 18.512 19.000 -0.028 0.000 0.810 395 A HN 0.590 nan 8.150 nan 0.000 0.448 396 R N -0.370 120.117 120.500 -0.022 0.000 2.075 396 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 396 R C 1.799 178.093 176.300 -0.010 0.000 1.114 396 R CA 1.349 57.440 56.100 -0.014 0.000 0.972 396 R CB -0.315 29.977 30.300 -0.013 0.000 0.869 396 R HN 0.552 nan 8.270 nan 0.000 0.437 397 I N 1.323 121.885 120.570 -0.013 0.000 2.700 397 I HA -0.191 3.979 4.170 -0.000 0.000 0.261 397 I C 2.139 178.252 176.117 -0.007 0.000 1.219 397 I CA 0.686 61.981 61.300 -0.008 0.000 1.463 397 I CB -0.546 37.448 38.000 -0.010 0.000 1.092 397 I HN 0.290 nan 8.210 nan 0.000 0.452 398 A N 0.860 123.673 122.820 -0.011 0.000 2.186 398 A HA -0.476 3.844 4.320 -0.000 0.000 0.328 398 A C 0.990 178.570 177.584 -0.006 0.000 4.918 398 A CA 2.436 54.467 52.037 -0.010 0.000 1.011 398 A CB -1.291 17.705 19.000 -0.007 0.000 0.565 398 A HN 0.649 nan 8.150 nan 0.000 0.439 399 D N 0.000 120.398 120.400 -0.003 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 399 D CB 0.000 40.800 40.800 0.000 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683